CID int64 1 178M | SMILES stringlengths 2 3.53k | SMILES_Canonical stringlengths 2 3.53k ⌀ | SELFIES stringlengths 4 9.29k ⌀ | inchi stringlengths 11 3.82k ⌀ | iupac stringlengths 3 5.94k ⌀ | formula stringlengths 1 63 |
|---|---|---|---|---|---|---|
16,813,672 | CCOC1=C(C=C(C=C1)C2=NC(=C3C(=N2)N(C(=O)N3)C4=CC(=CC=C4)OC)C(=O)N)OC | CCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(-c4cccc(OC)c4)c3n2)cc1OC | [C][C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][NH1][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][=C][=N][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O][O][C] | InChI=1S/C22H21N5O5/c1-4-32-15-9-8-12(10-16(15)31-3)20-24-17(19(23)28)18-21(26-20)27(22(29)25-18)13-6-5-7-14(11-13)30-2/h5-11H,4H2,1-3H3,(H2,23,28)(H,25,29) | 2-(4-ethoxy-3-methoxyphenyl)-9-(3-methoxyphenyl)-8-oxo-7H-purine-6-carboxamide | C22H21N5O5 |
106,127,609 | CC(CCCNC1=NC=CC2=C1C=CC=C2Br)N | CC(N)CCCNc1nccc2c(Br)cccc12 | [C][C][Branch1][C][N][C][C][C][N][C][=N][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][O][Ring1][#Branch1] | InChI=1S/C14H18BrN3/c1-10(16)4-3-8-17-14-12-5-2-6-13(15)11(12)7-9-18-14/h2,5-7,9-10H,3-4,8,16H2,1H3,(H,17,18) | 1-N-(5-bromoisoquinolin-1-yl)pentane-1,4-diamine | C14H18BrN3 |
55,699,323 | CC(C)N1C2=NC=C(C=C2C=N1)NC(=O)C3=CC(=CC=C3)N4CCNC4=O | CC(C)n1ncc2cc(NC(=O)c3cccc(N4CCNC4=O)c3)cnc21 | [C][C][Branch1][C][C][N][N][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N][=C][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] | InChI=1S/C19H20N6O2/c1-12(2)25-17-14(10-22-25)8-15(11-21-17)23-18(26)13-4-3-5-16(9-13)24-7-6-20-19(24)27/h3-5,8-12H,6-7H2,1-2H3,(H,20,27)(H,23,26) | 3-(2-oxoimidazolidin-1-yl)-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)benzamide | C19H20N6O2 |
140,121,454 | C1C[C@@H](CN(C1)C2=C3C(=C(SC3=NC=C2)C(=O)N)N)COCCN4C=CN=N4 | NC(=O)c1sc2nccc(N3CCC[C@H](COCCn4ccnn4)C3)c2c1N | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][N][C][O][C][C][N][C][=C][N][=N][Ring1][Branch1][C][Ring1][#C][=C][Ring2][Ring1][Branch1][C][=Ring2][Ring1][Branch2][N] | InChI=1S/C18H23N7O2S/c19-15-14-13(3-4-21-18(14)28-16(15)17(20)26)24-6-1-2-12(10-24)11-27-9-8-25-7-5-22-23-25/h3-5,7,12H,1-2,6,8-11,19H2,(H2,20,26)/t12-/m0/s1 | 3-amino-4-[(3S)-3-[2-(triazol-1-yl)ethoxymethyl]piperidin-1-yl]thieno[2,3-b]pyridine-2-carboxamide | C18H23N7O2S |
145,704,373 | COC(=O)C1=CC=C(C=C1)C2CCNCC2.C1=CC(=CC=C1CN2C=CC3=C2C=CC(=C3)C=O)C4=CC=NN4 | COC(=O)c1ccc(C2CCNCC2)cc1.O=Cc1ccc2c(ccn2Cc2ccc(-c3ccn[nH]3)cc2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N].[O][=C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][Branch1] | InChI=1S/C19H15N3O.C13H17NO2/c23-13-15-3-6-19-17(11-15)8-10-22(19)12-14-1-4-16(5-2-14)18-7-9-20-21-18;1-16-13(15)12-4-2-10(3-5-12)11-6-8-14-9-7-11/h1-11,13H,12H2,(H,20,21);2-5,11,14H,6-9H2,1H3 | methyl 4-piperidin-4-ylbenzoate;1-[[4-(1H-pyrazol-5-yl)phenyl]methyl]indole-5-carbaldehyde | C32H32N4O3 |
85,742,521 | [C-]#[N+]C1=CC=CC2=C1C=CN=C2 | [C-]#[N+]c1cccc2cnccc12 | [C-1][#N+1][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | InChI=1S/C10H6N2/c1-11-10-4-2-3-8-7-12-6-5-9(8)10/h2-7H | 5-isocyanoisoquinoline | C10H6N2 |
84,344,294 | CCC(C)N(CCC(=O)OC)C(=O)CC1=CC=CC=C1 | CCC(C)N(CCC(=O)OC)C(=O)Cc1ccccc1 | [C][C][C][Branch1][C][C][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C16H23NO3/c1-4-13(2)17(11-10-16(19)20-3)15(18)12-14-8-6-5-7-9-14/h5-9,13H,4,10-12H2,1-3H3 | methyl 3-[butan-2-yl-(2-phenylacetyl)amino]propanoate | C16H23NO3 |
82,775,949 | CC1(CN(CCN1C)CCC(C2=C(C=C(C=C2)Br)Cl)O)C | CN1CCN(CCC(O)c2ccc(Br)cc2Cl)CC1(C)C | [C][N][C][C][N][Branch2][Ring1][Ring1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][C][Branch1][C][C][C] | InChI=1S/C16H24BrClN2O/c1-16(2)11-20(9-8-19(16)3)7-6-15(21)13-5-4-12(17)10-14(13)18/h4-5,10,15,21H,6-9,11H2,1-3H3 | 1-(4-bromo-2-chlorophenyl)-3-(3,3,4-trimethylpiperazin-1-yl)propan-1-ol | C16H24BrClN2O |
22,810,842 | CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].C([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O.[Zr+4] | CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].CC(=O)[O-].O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO.[Zr+4] | [C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[C][C][=Branch1][C][=O][O-1].[O][=C][Branch1][Ring1][C][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][O].[Zr+4] | InChI=1S/C6H12O6.4C2H4O2.Zr/c7-1-3(9)5(11)6(12)4(10)2-8;4*1-2(3)4;/h3,5-9,11-12H,1-2H2;4*1H3,(H,3,4);/q;;;;;+4/p-4/t3-,5-,6-;;;;;/m1...../s1 | (3S,4R,5R)-1,3,4,5,6-pentahydroxyhexan-2-one;zirconium(4+);tetraacetate | C14H24O14Zr |
97,469,430 | CC1=C2COC[C@H](CN2N=N1)CNC(=O)CCOC | COCCC(=O)NC[C@@H]1COCc2c(C)nnn2C1 | [C][O][C][C][C][=Branch1][C][=O][N][C][C@@H1][C][O][C][C][=C][Branch1][C][C][N][=N][N][Ring1][=Branch1][C][Ring1][O] | InChI=1S/C12H20N4O3/c1-9-11-8-19-7-10(6-16(11)15-14-9)5-13-12(17)3-4-18-2/h10H,3-8H2,1-2H3,(H,13,17)/t10-/m0/s1 | 3-methoxy-N-[[(7S)-3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl]methyl]propanamide | C12H20N4O3 |
40,952,746 | C[C@@H](C(=O)N1CCCC2=CC=CC=C21)SC3=NC(=CC(=N3)N)N | C[C@H](Sc1nc(N)cc(N)n1)C(=O)N1CCCc2ccccc21 | [C][C@H1][Branch1][S][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | InChI=1S/C16H19N5OS/c1-10(23-16-19-13(17)9-14(18)20-16)15(22)21-8-4-6-11-5-2-3-7-12(11)21/h2-3,5,7,9-10H,4,6,8H2,1H3,(H4,17,18,19,20)/t10-/m0/s1 | (2S)-2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one | C16H19N5OS |
68,607,958 | C1CC(CCC1C(=O)N2CCC(CC2)O)NC3=NC=CC(=N3)N4C=C(N=N4)CC5=CC=C(C=C5)C6=CC=NC=C6 | O=C(C1CCC(Nc2nccc(-n3cc(Cc4ccc(-c5ccncc5)cc4)nn3)n2)CC1)N1CCC(O)CC1 | [O][=C][Branch2][Branch1][Branch2][C][C][C][C][Branch2][Ring2][N][N][C][=N][C][=C][C][Branch2][Ring1][#C][N][C][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N][N][=N][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2][C][C][Ring2][Ring1][#C][N][C][C][C][Bra... | InChI=1S/C30H34N8O2/c39-27-12-17-37(18-13-27)29(40)24-5-7-25(8-6-24)33-30-32-16-11-28(34-30)38-20-26(35-36-38)19-21-1-3-22(4-2-21)23-9-14-31-15-10-23/h1-4,9-11,14-16,20,24-25,27,39H,5-8,12-13,17-19H2,(H,32,33,34) | (4-hydroxypiperidin-1-yl)-[4-[[4-[4-[(4-pyridin-4-ylphenyl)methyl]triazol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]methanone | C30H34N8O2 |
108,313,540 | C1=CC(=C(C(=C1)SC2=NC=CS2)CO)F | OCc1c(F)cccc1Sc1nccs1 | [O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][C][=N][C][=C][S][Ring1][Branch1] | InChI=1S/C10H8FNOS2/c11-8-2-1-3-9(7(8)6-13)15-10-12-4-5-14-10/h1-5,13H,6H2 | [2-fluoro-6-(1,3-thiazol-2-ylsulfanyl)phenyl]methanol | C10H8FNOS2 |
87,235,468 | CN1CCC(CC1)N(C(=O)C2=CC(=CC=C2)OC)NC3=NC=C(C(=N3)Cl)C(F)(F)F | COc1cccc(C(=O)N(Nc2ncc(C(F)(F)F)c(Cl)n2)C2CCN(C)CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][Cl][=N][Ring1][O][C][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring2][Ring1][N] | InChI=1S/C19H21ClF3N5O2/c1-27-8-6-13(7-9-27)28(17(29)12-4-3-5-14(10-12)30-2)26-18-24-11-15(16(20)25-18)19(21,22)23/h3-5,10-11,13H,6-9H2,1-2H3,(H,24,25,26) | N'-[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]-3-methoxy-N-(1-methylpiperidin-4-yl)benzohydrazide | C19H21ClF3N5O2 |
39,763,585 | CC1=CC(=O)N(C2=CC=CC=C12)CC(=O)NC3=NC4=C(S3)C=C(C=C4)S(=O)(=O)N | Cc1cc(=O)n(CC(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)c2ccccc12 | [C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][N][Ring1][=Branch1] | InChI=1S/C19H16N4O4S2/c1-11-8-18(25)23(15-5-3-2-4-13(11)15)10-17(24)22-19-21-14-7-6-12(29(20,26)27)9-16(14)28-19/h2-9H,10H2,1H3,(H2,20,26,27)(H,21,22,24) | 2-(4-methyl-2-oxoquinolin-1-yl)-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide | C19H16N4O4S2 |
155,385,309 | C1=C(C=C(C=C1C(F)(F)F)Cl)C(C(=O)O)C(=O)O | O=C(O)C(C(=O)O)c1cc(Cl)cc(C(F)(F)F)c1 | [O][=C][Branch1][C][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O] | InChI=1S/C10H6ClF3O4/c11-6-2-4(7(8(15)16)9(17)18)1-5(3-6)10(12,13)14/h1-3,7H,(H,15,16)(H,17,18) | 2-[3-chloro-5-(trifluoromethyl)phenyl]propanedioic acid | C10H6ClF3O4 |
116,848,407 | C1COC2=C(O1)C=CC(=C2)C(C(=O)NN)N | NNC(=O)C(N)c1ccc2c(c1)OCCO2 | [N][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | InChI=1S/C10H13N3O3/c11-9(10(14)13-12)6-1-2-7-8(5-6)16-4-3-15-7/h1-2,5,9H,3-4,11-12H2,(H,13,14) | 2-amino-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetohydrazide | C10H13N3O3 |
82,146,310 | C1=CC=NC(=C1)C2=NC3=CC(=C(C=C3N2CCN)F)F | NCCn1c(-c2ccccn2)nc2cc(F)c(F)cc21 | [N][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Ring1][P] | InChI=1S/C14H12F2N4/c15-9-7-12-13(8-10(9)16)20(6-4-17)14(19-12)11-3-1-2-5-18-11/h1-3,5,7-8H,4,6,17H2 | 2-(5,6-difluoro-2-pyridin-2-ylbenzimidazol-1-yl)ethanamine | C14H12F2N4 |
119,168,085 | CC1=NC(=CS1)C2=CC(=CC=C2)C(=O)NC3(CCCCC3)C(=O)O | Cc1nc(-c2cccc(C(=O)NC3(C(=O)O)CCCCC3)c2)cs1 | [C][C][=N][C][Branch2][Ring1][P][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][C][=C][S][Ring2][Ring1][#Branch1] | InChI=1S/C18H20N2O3S/c1-12-19-15(11-24-12)13-6-5-7-14(10-13)16(21)20-18(17(22)23)8-3-2-4-9-18/h5-7,10-11H,2-4,8-9H2,1H3,(H,20,21)(H,22,23) | 1-[[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]cyclohexane-1-carboxylic acid | C18H20N2O3S |
146,042,516 | CC[C@]1(C[C@@H]2CC[C@H]1N2CC3=CN(N=C3C4=CC=NC=C4)C5=CC=CC=C5)CO | CC[C@@]1(CO)C[C@@H]2CC[C@H]1N2Cc1cn(-c2ccccc2)nc1-c1ccncc1 | [C][C][C@@][Branch1][Ring1][C][O][C][C@@H1][C][C][C@H1][Ring1][Branch2][N][Ring1][Branch1][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][C][=C][C][=N][C][=C][Ring1][=Branch1] | InChI=1S/C24H28N4O/c1-2-24(17-29)14-21-8-9-22(24)27(21)15-19-16-28(20-6-4-3-5-7-20)26-23(19)18-10-12-25-13-11-18/h3-7,10-13,16,21-22,29H,2,8-9,14-15,17H2,1H3/t21-,22+,24-/m0/s1 | [(1R,2R,4S)-2-ethyl-7-[(1-phenyl-3-pyridin-4-ylpyrazol-4-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol | C24H28N4O |
141,132,382 | C1C(OC2=C1C=CC=C2C3=CC=CC4=CC=CC=C43)CN.Cl | Cl.NCC1Cc2cccc(-c3cccc4ccccc34)c2O1 | [Cl].[N][C][C][C][C][=C][C][=C][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S][O][Ring2][Ring1][Ring1] | InChI=1S/C19H17NO.ClH/c20-12-15-11-14-7-4-10-18(19(14)21-15)17-9-3-6-13-5-1-2-8-16(13)17;/h1-10,15H,11-12,20H2;1H | (7-naphthalen-1-yl-2,3-dihydro-1-benzofuran-2-yl)methanamine;hydrochloride | C19H18ClNO |
97,041,985 | CC1=CC2=C(C=C1)N=C(N2)[C@@H]3CCCN(C3)C(=O)[C@H]4CN(CCO4)C | Cc1ccc2nc([C@@H]3CCCN(C(=O)[C@H]4CN(C)CCO4)C3)[nH]c2c1 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][#Branch2][C@@H1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C@H1][C][N][Branch1][C][C][C][C][O][Ring1][#Branch1][C][Ring1][#C][NH1][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | InChI=1S/C19H26N4O2/c1-13-5-6-15-16(10-13)21-18(20-15)14-4-3-7-23(11-14)19(24)17-12-22(2)8-9-25-17/h5-6,10,14,17H,3-4,7-9,11-12H2,1-2H3,(H,20,21)/t14-,17-/m1/s1 | [(3R)-3-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-[(2R)-4-methylmorpholin-2-yl]methanone | C19H26N4O2 |
165,775,236 | B(C1=CC(=CC(=C1C)C(=O)OC(C)(C)C)N=[N+]=[N-])(O)O | Cc1c(B(O)O)cc(N=[N+]=[N-])cc1C(=O)OC(C)(C)C | [C][C][=C][Branch1][=Branch1][B][Branch1][C][O][O][C][=C][Branch1][Ring2][N][=N+1][=N-1][C][=C][Ring1][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | InChI=1S/C12H16BN3O4/c1-7-9(11(17)20-12(2,3)4)5-8(15-16-14)6-10(7)13(18)19/h5-6,18-19H,1-4H3 | [5-azido-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid | C12H16BN3O4 |
428,843 | CC1(OC2C(O1)C(OC3C2OC(O3)(C)C)C(C#C)OC(=O)NC4=CC=CC=C4)C | C#CC(OC(=O)Nc1ccccc1)C1OC2OC(C)(C)OC2C2OC(C)(C)OC12 | [C][#C][C][Branch1][#C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][#Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][S][Ring1][#Branch1] | InChI=1S/C21H25NO7/c1-6-13(24-19(23)22-12-10-8-7-9-11-12)14-15-16(27-20(2,3)26-15)17-18(25-14)29-21(4,5)28-17/h1,7-11,13-18H,2-5H3,(H,22,23) | 1-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)prop-2-ynyl N-phenylcarbamate | C21H25NO7 |
133,793,810 | CCOC1=CC=C(C=C1)CN(C)C(=O)C2=CN(N=N2)CC3=CC=CC=C3 | CCOc1ccc(CN(C)C(=O)c2cn(Cc3ccccc3)nn2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | InChI=1S/C20H22N4O2/c1-3-26-18-11-9-17(10-12-18)13-23(2)20(25)19-15-24(22-21-19)14-16-7-5-4-6-8-16/h4-12,15H,3,13-14H2,1-2H3 | 1-benzyl-N-[(4-ethoxyphenyl)methyl]-N-methyltriazole-4-carboxamide | C20H22N4O2 |
47,049,121 | C1COCCN1CC2=CC=CC(=C2)CNC(=O)CC3=CC=CC=C3[N+](=O)[O-] | O=C(Cc1ccccc1[N+](=O)[O-])NCc1cccc(CN2CCOCC2)c1 | [O][=C][Branch1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=Branch1][C][=O][O-1][N][C][C][=C][C][=C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N] | InChI=1S/C20H23N3O4/c24-20(13-18-6-1-2-7-19(18)23(25)26)21-14-16-4-3-5-17(12-16)15-22-8-10-27-11-9-22/h1-7,12H,8-11,13-15H2,(H,21,24) | N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2-(2-nitrophenyl)acetamide | C20H23N3O4 |
70,028,036 | CC=C(CCN1CCNC1)C(C)(C)N2CCOCC2 | CC=C(CCN1CCNC1)C(C)(C)N1CCOCC1 | [C][C][=C][Branch1][#Branch2][C][C][N][C][C][N][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1] | InChI=1S/C15H29N3O/c1-4-14(5-7-17-8-6-16-13-17)15(2,3)18-9-11-19-12-10-18/h4,16H,5-13H2,1-3H3 | 4-[3-(2-imidazolidin-1-ylethyl)-2-methylpent-3-en-2-yl]morpholine | C15H29N3O |
155,920,839 | CC(C)(C)OC(=O)C(C1=CN=CN=C1)N | CC(C)(C)OC(=O)C(N)c1cncnc1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][N][=C][N][=C][Ring1][=Branch1] | InChI=1S/C10H15N3O2/c1-10(2,3)15-9(14)8(11)7-4-12-6-13-5-7/h4-6,8H,11H2,1-3H3 | tert-butyl 2-amino-2-pyrimidin-5-ylacetate | C10H15N3O2 |
92,383,762 | CN(C)[C@@H](CNS(=O)(=O)C1=CC=C(C=C1)F)C2=CC=CO2 | CN(C)[C@@H](CNS(=O)(=O)c1ccc(F)cc1)c1ccco1 | [C][N][Branch1][C][C][C@@H1][Branch2][Ring1][Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | InChI=1S/C14H17FN2O3S/c1-17(2)13(14-4-3-9-20-14)10-16-21(18,19)12-7-5-11(15)6-8-12/h3-9,13,16H,10H2,1-2H3/t13-/m0/s1 | N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-4-fluorobenzenesulfonamide | C14H17FN2O3S |
42,767,199 | CC(C)(C)CC(=O)N1CCN(CC1)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C#N | CC(C)(C)CC(=O)N1CCN(c2ccc(NC(=O)Nc3ccc(C#N)cc3)cc2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2] | InChI=1S/C24H29N5O2/c1-24(2,3)16-22(30)29-14-12-28(13-15-29)21-10-8-20(9-11-21)27-23(31)26-19-6-4-18(17-25)5-7-19/h4-11H,12-16H2,1-3H3,(H2,26,27,31) | 1-(4-cyanophenyl)-3-[4-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]phenyl]urea | C24H29N5O2 |
57,020,607 | CS(=O)(=O)NCC1=C2C(=CC(=C1)[N+](=O)[O-])NC(=O)C(=N2)C(O)O | CS(=O)(=O)NCc1cc([N+](=O)[O-])cc2[nH]c(=O)c(C(O)O)nc12 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][NH1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][O][O][=N][C][Ring1][P][=Ring1][#Branch2] | InChI=1S/C11H12N4O7S/c1-23(21,22)12-4-5-2-6(15(19)20)3-7-8(5)14-9(11(17)18)10(16)13-7/h2-3,11-12,17-18H,4H2,1H3,(H,13,16) | N-[[3-(dihydroxymethyl)-7-nitro-2-oxo-1H-quinoxalin-5-yl]methyl]methanesulfonamide | C11H12N4O7S |
159,564,653 | C1=CC(=CC=C1C(C(=O)CC2=NC=C(C=C2)Br)OC3=CC=C(C=C3)Cl)Cl | O=C(Cc1ccc(Br)cn1)C(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][Branch1][=N][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | InChI=1S/C20H14BrCl2NO2/c21-14-3-8-17(24-12-14)11-19(25)20(13-1-4-15(22)5-2-13)26-18-9-6-16(23)7-10-18/h1-10,12,20H,11H2 | 3-(5-bromo-2-pyridinyl)-1-(4-chlorophenoxy)-1-(4-chlorophenyl)propan-2-one | C20H14BrCl2NO2 |
84,140,943 | CCOC1=CC=C(C=C1)C2=NC(=CN2C)CO | CCOc1ccc(-c2nc(CO)cn2C)cc1 | [C][C][O][C][=C][C][=C][Branch1][=N][C][=N][C][Branch1][Ring1][C][O][=C][N][Ring1][#Branch1][C][C][=C][Ring1][=C] | InChI=1S/C13H16N2O2/c1-3-17-12-6-4-10(5-7-12)13-14-11(9-16)8-15(13)2/h4-8,16H,3,9H2,1-2H3 | [2-(4-ethoxyphenyl)-1-methylimidazol-4-yl]methanol | C13H16N2O2 |
142,404,749 | CC(CCO)/C(=C/C=C(\C)/CN(C1=CC(=C(C=C1)C(=O)O)O)C(=O)C(C)N(C)SC2=C(C(=C(C(=C2F)F)F)F)F)/C | C/C(=C\C=C(/C)C(C)CCO)CN(C(=O)C(C)N(C)Sc1c(F)c(F)c(F)c(F)c1F)c1ccc(C(=O)O)c(O)c1 | [C][/C][=Branch1][=C][=C][\C][=C][Branch1][C][/C][C][Branch1][C][C][C][C][O][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][C][C][S][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][#Branch2][F][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O... | InChI=1S/C28H31F5N2O5S/c1-14(6-7-15(2)16(3)10-11-36)13-35(18-8-9-19(28(39)40)20(37)12-18)27(38)17(4)34(5)41-26-24(32)22(30)21(29)23(31)25(26)33/h6-9,12,16-17,36-37H,10-11,13H2,1-5H3,(H,39,40)/b14-6+,15-7+ | 2-hydroxy-4-[[(2E,4E)-8-hydroxy-2,5,6-trimethylocta-2,4-dienyl]-[2-[methyl-(2,3,4,5,6-pentafluorophenyl)sulfanylamino]propanoyl]amino]benzoic acid | C28H31F5N2O5S |
65,185,294 | COC1=CC=C(C=C1)C(CN)C(C2=C(C=C(C=C2)Cl)Cl)O | COc1ccc(C(CN)C(O)c2ccc(Cl)cc2Cl)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][Ring1][C][N][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=C][Ring2][Ring1][Ring1] | InChI=1S/C16H17Cl2NO2/c1-21-12-5-2-10(3-6-12)14(9-19)16(20)13-7-4-11(17)8-15(13)18/h2-8,14,16,20H,9,19H2,1H3 | 3-amino-1-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)propan-1-ol | C16H17Cl2NO2 |
135,318,375 | CC1=C(C(=CC=C1)C)NCC2=CN=C(N=C2NC3CCCCC3)Cl | Cc1cccc(C)c1NCc1cnc(Cl)nc1NC1CCCCC1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][C][=C][N][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][=Branch1] | InChI=1S/C19H25ClN4/c1-13-7-6-8-14(2)17(13)21-11-15-12-22-19(20)24-18(15)23-16-9-4-3-5-10-16/h6-8,12,16,21H,3-5,9-11H2,1-2H3,(H,22,23,24) | 2-chloro-N-cyclohexyl-5-[(2,6-dimethylanilino)methyl]pyrimidin-4-amine | C19H25ClN4 |
143,291,379 | CCCC.CCCC1=CN(C(S1)C2CCN(CC2)/C(=C/C)/C=C\C(=C)C(=O)NC)C | C=C(/C=C\C(=C/C)N1CCC(C2SC(CCC)=CN2C)CC1)C(=O)NC.CCCC | [C][=C][Branch2][Ring1][#C][/C][=C][\C][=Branch1][Ring1][=C][/C][N][C][C][C][Branch1][=C][C][S][C][Branch1][Ring2][C][C][C][=C][N][Ring1][Branch2][C][C][C][Ring1][#C][C][=Branch1][C][=O][N][C].[C][C][C][C] | InChI=1S/C21H33N3OS.C4H10/c1-6-8-19-15-23(5)21(26-19)17-11-13-24(14-12-17)18(7-2)10-9-16(3)20(25)22-4;1-3-4-2/h7,9-10,15,17,21H,3,6,8,11-14H2,1-2,4-5H3,(H,22,25);3-4H2,1-2H3/b10-9-,18-7+; | butane;(3Z,5E)-N-methyl-2-methylidene-5-[4-(3-methyl-5-propyl-2H-1,3-thiazol-2-yl)piperidin-1-yl]hepta-3,5-dienamide | C25H43N3OS |
176,642,177 | [2H]C1=C(C(=C(C(=C1[2H])[2H])C2=C(C(=CC(=C2)C(C)(C)C)C3=CC(=CC(=C3)C(C)(C)C)C(C)(C)C)N4CN(C5=CC=CC=C54)C6=CC(=CC(=C6)C7=C(C=CC=C7C(C)(C)C)C(C)(C)C)OC8=CC9=C(C=C8)C1=C(N9C2=NC=CC(=C2)C(C)(C)C)C=CC2=C1SC1=C(C=CC(=C21)C(C)(C)C)C(C)(C)C)[2H])[2H] | [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c2N2CN(c3cc(Oc4ccc5c6c7sc8c(C(C)(C)C)ccc(C(C)(C)C)c8c7ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)cc(-c4c(C(C)(C)C)cccc4C(C)(C)C)c3)c3ccccc32)c([2H])c1[2H] | [2H][C][=C][Branch1][C][2H][C][Branch1][C][2H][=C][Branch2][=N][Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch2][Ring1][=N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=C][=C][Ring2][Ri... | InChI=1S/C92H104N4OS/c1-85(2,3)59-43-44-93-78(52-59)96-76-42-39-67-80-72(91(19,20)21)40-41-73(92(22,23)24)84(80)98-83(67)81(76)66-38-37-64(54-77(66)96)97-65-48-58(79-70(89(13,14)15)33-30-34-71(79)90(16,17)18)47-63(53-65)94-55-95(75-36-29-28-35-74(75)94)82-68(56-31-26-25-27-32-56)50-62(88(10,11)12)51-69(82)57-45-60(86(4... | 8,11-ditert-butyl-3-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-(2,6-ditert-butylphenyl)phenoxy]-5-(4-tert-butyl-2-pyridinyl)-[1]benzothiolo[3,2-c]carbazole | C92H104N4OS |
56,962,312 | CCCCCCCCCC.CCCCCCCCCC | CCCCCCCCCC.CCCCCCCCCC | [C][C][C][C][C][C][C][C][C][C].[C][C][C][C][C][C][C][C][C][C] | InChI=1S/2C10H22/c2*1-3-5-7-9-10-8-6-4-2/h2*3-10H2,1-2H3 | decane | C20H44 |
142,553,285 | C1=CC=C(C=C1)C2=NC(C(=O)NC3=CC=CC=C32)NC(N)OC(=N)C4=CC5=C(C=C4)C(=CN5)C#N | N#Cc1c[nH]c2cc(C(=N)OC(N)NC3N=C(c4ccccc4)c4ccccc4NC3=O)ccc12 | [N][#C][C][=C][NH1][C][=C][C][Branch2][Ring2][Branch1][C][=Branch1][C][=N][O][C][Branch1][C][N][N][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][P][=O][=C][C][=C][Ring2][Ring1][P][Ring2][Ring1][=C] | InChI=1S/C26H21N7O2/c27-13-17-14-30-21-12-16(10-11-18(17)21)23(28)35-26(29)33-24-25(34)31-20-9-5-4-8-19(20)22(32-24)15-6-2-1-3-7-15/h1-12,14,24,26,28,30,33H,29H2,(H,31,34) | [amino-[(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)amino]methyl] 3-cyano-1H-indole-6-carboximidate | C26H21N7O2 |
139,886,763 | COC1=CC=C(C=C1)C2=NN3C=CC=CC3=C2C4=CC=C(C=C4)S(=O)(=O)N | COc1ccc(-c2nn3ccccc3c2-c2ccc(S(N)(=O)=O)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][=N][N][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2] | InChI=1S/C20H17N3O3S/c1-26-16-9-5-15(6-10-16)20-19(18-4-2-3-13-23(18)22-20)14-7-11-17(12-8-14)27(21,24)25/h2-13H,1H3,(H2,21,24,25) | 4-[2-(4-methoxyphenyl)pyrazolo[1,5-a]pyridin-3-yl]benzenesulfonamide | C20H17N3O3S |
153,567,683 | CC.CN1CCC(CC1)(COC)N | CC.COCC1(N)CCN(C)CC1 | [C][C].[C][O][C][C][Branch1][C][N][C][C][N][Branch1][C][C][C][C][Ring1][Branch2] | InChI=1S/C8H18N2O.C2H6/c1-10-5-3-8(9,4-6-10)7-11-2;1-2/h3-7,9H2,1-2H3;1-2H3 | ethane;4-(methoxymethyl)-1-methylpiperidin-4-amine | C10H24N2O |
97,631,822 | CC1=C(C(=CC=C1)C)N2C(=NN=N2)[C@H](C3=CC=C(C=C3)Br)NC4=CC=C(C=C4)O | Cc1cccc(C)c1-n1nnnc1[C@@H](Nc1ccc(O)cc1)c1ccc(Br)cc1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][N][=N][N][=C][Ring1][Branch1][C@@H1][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | InChI=1S/C22H20BrN5O/c1-14-4-3-5-15(2)21(14)28-22(25-26-27-28)20(16-6-8-17(23)9-7-16)24-18-10-12-19(29)13-11-18/h3-13,20,24,29H,1-2H3/t20-/m0/s1 | 4-[[(S)-(4-bromophenyl)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]amino]phenol | C22H20BrN5O |
177,742,033 | CCCCOC([SiH](CCC)CCC)SSSSC(OCCCC)[SiH](CCC)CCC | CCCCOC(SSSSC(OCCCC)[SiH](CCC)CCC)[SiH](CCC)CCC | [C][C][C][C][O][C][Branch2][Ring1][=Branch1][S][S][S][S][C][Branch1][=Branch1][O][C][C][C][C][SiH1][Branch1][Ring2][C][C][C][C][C][C][SiH1][Branch1][Ring2][C][C][C][C][C][C] | InChI=1S/C22H50O2S4Si2/c1-7-13-15-23-21(29(17-9-3)18-10-4)25-27-28-26-22(24-16-14-8-2)30(19-11-5)20-12-6/h21-22,29-30H,7-20H2,1-6H3 | [butoxy-[[butoxy(dipropylsilyl)methyl]tetrasulfanyl]methyl]-dipropylsilane | C22H50O2S4Si2 |
8,416,632 | CC/C(=N/NC(=O)[C@H]1CCS(=O)(=O)C1)/C2=CC3=C(C=C2)C=C(C=C3)OC | CC/C(=N/NC(=O)[C@H]1CCS(=O)(=O)C1)c1ccc2cc(OC)ccc2c1 | [C][C][/C][=Branch2][Ring1][Ring2][=N][/N][C][=Branch1][C][=O][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][C][Ring1][Branch2][=C][Ring1][N] | InChI=1S/C19H22N2O4S/c1-3-18(20-21-19(22)16-8-9-26(23,24)12-16)15-5-4-14-11-17(25-2)7-6-13(14)10-15/h4-7,10-11,16H,3,8-9,12H2,1-2H3,(H,21,22)/b20-18-/t16-/m0/s1 | (3R)-N-[(Z)-1-(6-methoxynaphthalen-2-yl)propylideneamino]-1,1-dioxothiolane-3-carboxamide | C19H22N2O4S |
117,732,015 | C/C(=C\1/[C@H]2CC[C@@H]1C3=C2CCCC3=O)/Cl | C/C(Cl)=C1\[C@@H]2CC[C@H]1C1=C2C(=O)CCC1 | [C][/C][Branch1][C][Cl][=C][\C@@H1][C][C][C@H1][Ring1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][Ring1][#Branch1] | InChI=1S/C13H15ClO/c1-7(14)12-9-5-6-10(12)13-8(9)3-2-4-11(13)15/h9-10H,2-6H2,1H3/b12-7+/t9-,10-/m0/s1 | (1R,8S,11E)-11-(1-chloroethylidene)tricyclo[6.2.1.02,7]undec-2(7)-en-3-one | C13H15ClO |
164,473,566 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC(/C=C/CCCCCCCCCCC)C(COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC/C=C\C/C=C\CCCCC | CCCCC/C=C\C/C=C\CCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC | [C][C][C][C][C][/C][=C][\C][/C][=C][\C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Branch1][C][O][P][=Branch1][C][=O][Branch1][C][O-1][O][C][C][N+1][Branch1][C][C][Branch1][C][C][C][C][Branch1][=C][/C][=C][/C][C][C][C][C][C][C][C][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][C][C... | InChI=1S/C69H133N2O7P/c1-7-10-13-16-19-22-25-27-29-31-33-34-35-36-38-39-41-43-46-49-52-55-58-61-68(72)70-66(65-77-79(74,75)76-64-63-71(4,5)6)67(60-57-54-51-48-45-24-21-18-15-12-9-3)78-69(73)62-59-56-53-50-47-44-42-40-37-32-30-28-26-23-20-17-14-11-8-2/h19,22,27,29,57,60,66-67H,7-18,20-21,23-26,28,30-56,58-59,61-65H2,1-6... | [(E)-3-docosanoyloxy-2-[[(17Z,20Z)-hexacosa-17,20-dienoyl]amino]hexadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate | C69H133N2O7P |
129,031,624 | COCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F | COCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F | [C][O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][#C][C][=Branch1][C][=O][C][=C][NH1][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][S][Ring1][=N][=C][Ring2][Ring1][=Branch2][F] | InChI=1S/C23H18ClF2N3O4S/c1-33-8-9-34(31,32)29-19-7-6-18(25)20(21(19)26)22(30)17-12-28-23-16(17)10-14(11-27-23)13-2-4-15(24)5-3-13/h2-7,10-12,29H,8-9H2,1H3,(H,27,28) | N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2-methoxyethanesulfonamide | C23H18ClF2N3O4S |
2,403,402 | CC\1(C2=CC=CC=C2N(/C1=C\C(=O)C3=CC4=C(S3)N=C5C=CC=CN5C4=O)C)C | CN1/C(=C\C(=O)c2cc3c(=O)n4ccccc4nc3s2)C(C)(C)c2ccccc21 | [C][N][/C][=Branch2][Ring1][N][=C][\C][=Branch1][C][=O][C][=C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Ring1][=Branch1][=N][C][=Ring1][O][S][Ring1][=C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N] | InChI=1S/C23H19N3O2S/c1-23(2)15-8-4-5-9-16(15)25(3)19(23)13-17(27)18-12-14-21(29-18)24-20-10-6-7-11-26(20)22(14)28/h4-13H,1-3H3/b19-13- | 5-[(2Z)-2-(1,3,3-trimethylindol-2-ylidene)acetyl]-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one | C23H19N3O2S |
175,086,857 | CC1=C(C=CC(=C1C)C(=O)N)C2=CNC3=C2C=C(C=N3)C4=CC(=C(C=C4)N5CCN(CC5)C)C6=CNN=C6 | Cc1c(C(N)=O)ccc(-c2c[nH]c3ncc(-c4ccc(N5CCN(C)CC5)c(-c5cn[nH]c5)c4)cc23)c1C | [C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][Branch2][Branch1][C][C][=C][NH1][C][=N][C][=C][Branch2][Ring1][S][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Branch1][Branch2][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][O][Ring2][Ring1][B... | InChI=1S/C30H31N7O/c1-18-19(2)24(29(31)38)6-5-23(18)27-17-33-30-26(27)13-21(14-32-30)20-4-7-28(37-10-8-36(3)9-11-37)25(12-20)22-15-34-35-16-22/h4-7,12-17H,8-11H2,1-3H3,(H2,31,38)(H,32,33)(H,34,35) | 2,3-dimethyl-4-[5-[4-(4-methylpiperazin-1-yl)-3-(1H-pyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide | C30H31N7O |
121,425,956 | C1C2CC(C(C2)C1CCO)C=O | O=CC1CC2CC(CCO)C1C2 | [O][=C][C][C][C][C][C][Branch1][Ring2][C][C][O][C][Ring1][=Branch2][C][Ring1][Branch2] | InChI=1S/C10H16O2/c11-2-1-8-3-7-4-9(6-12)10(8)5-7/h6-11H,1-5H2 | 6-(2-hydroxyethyl)bicyclo[2.2.1]heptane-2-carbaldehyde | C10H16O2 |
24,438,553 | CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)OCC(=O)NC(=O)C3=CC=CS3 | Cc1cc(C(=O)OCC(=O)NC(=O)c2cccs2)c(C)n1-c1ccccc1 | [C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] | InChI=1S/C20H18N2O4S/c1-13-11-16(14(2)22(13)15-7-4-3-5-8-15)20(25)26-12-18(23)21-19(24)17-9-6-10-27-17/h3-11H,12H2,1-2H3,(H,21,23,24) | [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate | C20H18N2O4S |
176,868,307 | C1CC(C1)(CO)NC2=C3C(=CC(=N2)N4CC5CN(CC5C4)C6=NC=C(C=N6)Cl)CC[S@@]3=O | O=[S@]1CCc2cc(N3CC4CN(c5ncc(Cl)cn5)CC4C3)nc(NC3(CO)CCC3)c21 | [O][=S@][C][C][C][=C][C][Branch2][Ring1][#Branch2][N][C][C][C][N][Branch1][N][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][C][Ring1][N][C][Ring1][#C][=N][C][Branch1][N][N][C][Branch1][Ring1][C][O][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][N][Ring2][Ring1][#C] | InChI=1S/C22H27ClN6O2S/c23-17-7-24-21(25-8-17)29-11-15-9-28(10-16(15)12-29)18-6-14-2-5-32(31)19(14)20(26-18)27-22(13-30)3-1-4-22/h6-8,15-16,30H,1-5,9-13H2,(H,26,27)/t15?,16?,32-/m0/s1 | [1-[[(1S)-5-[5-(5-chloropyrimidin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-oxo-2,3-dihydrothieno[2,3-c]pyridin-7-yl]amino]cyclobutyl]methanol | C22H27ClN6O2S |
2,127,712 | CC1=C(SC2=NC=NC(=C12)OCC(=O)N[C@H](C)CCC3=CC=CC=C3)C | Cc1sc2ncnc(OCC(=O)N[C@H](C)CCc3ccccc3)c2c1C | [C][C][S][C][=N][C][=N][C][Branch2][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][C][=Ring2][Ring1][Branch2][C] | InChI=1S/C20H23N3O2S/c1-13(9-10-16-7-5-4-6-8-16)23-17(24)11-25-19-18-14(2)15(3)26-20(18)22-12-21-19/h4-8,12-13H,9-11H2,1-3H3,(H,23,24)/t13-/m1/s1 | 2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)oxy-N-[(2R)-4-phenylbutan-2-yl]acetamide | C20H23N3O2S |
157,481,968 | C.C.CC.CC1=CC=CC=C1.CC1=CC=C(C=C1)C.CC1=CC(=CC=C1)C.CC(C(F)(F)F)(C(F)(F)F)OCC1CO1.CC(C(F)(F)F)(C(F)(F)F)OCC1CO1.C1C(O1)COC2=CC=C(C=C2)C(C3=CC=C(C=C3)OCC(COC4=CC=C(C=C4)C(C5=CC=C(C=C5)OCC6CO6)(C(F)(F)F)C(F)(F)F)O)(C(F)(F)F)C(F)(F)F.C1=CC=C(C=C1)C(C(F)(F)F)(C(F)(F)F)OCC(COC(C2=CC=CC=C2)(C(F)(F)F)C(F)(F)F)O | C.C.CC.CC(OCC1CO1)(C(F)(F)F)C(F)(F)F.CC(OCC1CO1)(C(F)(F)F)C(F)(F)F.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1.OC(COC(c1ccccc1)(C(F)(F)F)C(F)(F)F)COC(c1ccccc1)(C(F)(F)F)C(F)(F)F.OC(COc1ccc(C(c2ccc(OCC3CO3)cc2)(C(F)(F)F)C(F)(F)F)cc1)COc1ccc(C(c2ccc(OCC3CO3)cc2)(C(F)(F)F)C(F)(F)F)cc1 | [C].[C].[C][C].[C][C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F].[C][C][Branch1][Branch2][O][C][C][C][O][Ring1][Ring1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F].[C][C][=C][C][=... | InChI=1S/C39H32F12O7.C21H16F12O3.2C8H10.2C7H8F6O2.C7H8.C2H6.2CH4/c40-36(41,42)34(37(43,44)45,25-5-13-30(14-6-25)55-19-32-21-57-32)23-1-9-28(10-2-23)53-17-27(52)18-54-29-11-3-24(4-12-29)35(38(46,47)48,39(49,50)51)26-7-15-31(16-8-26)56-20-33-22-58-33;22-18(23,24)16(19(25,26)27,13-7-3-1-4-8-13)35-11-15(34)12-36-17(20(28,2... | 1,3-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]propan-2-ol;1,3-bis[(1,1,1,3,3,3-hexafluoro-2-phenylpropan-2-yl)oxy]propan-2-ol;ethane;bis(2-[(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)oxymethyl]oxirane);methane;toluene;1,3-xylene;1,4-xylene | C101H106F36O14 |
175,298,053 | CC1=CC(=C(C(=C1C(=O)C2=C(N(C(=C2C)C)S)C)OC)OC)OC | COc1cc(C)c(C(=O)c2c(C)c(C)n(S)c2C)c(OC)c1OC | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][=C][Branch1][C][C][N][Branch1][C][S][C][=Ring1][Branch2][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | InChI=1S/C18H23NO4S/c1-9-8-13(21-5)17(22-6)18(23-7)14(9)16(20)15-10(2)11(3)19(24)12(15)4/h8,24H,1-7H3 | (2,3,4-trimethoxy-6-methylphenyl)-(2,4,5-trimethyl-1-sulfanylpyrrol-3-yl)methanone | C18H23NO4S |
115,457,392 | C1=C(N=NN1CC(=O)O)CNC(=O)C2=NC=NN2 | O=C(O)Cn1cc(CNC(=O)c2ncn[nH]2)nn1 | [O][=C][Branch1][C][O][C][N][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=N][C][=N][NH1][Ring1][Branch1][N][=N][Ring1][=C] | InChI=1S/C8H9N7O3/c16-6(17)3-15-2-5(12-14-15)1-9-8(18)7-10-4-11-13-7/h2,4H,1,3H2,(H,9,18)(H,16,17)(H,10,11,13) | 2-[4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]triazol-1-yl]acetic acid | C8H9N7O3 |
105,030,593 | CCNC(CC1=CN=CS1)C2=C(C(=CC=C2)Br)Cl | CCNC(Cc1cncs1)c1cccc(Br)c1Cl | [C][C][N][C][Branch1][=Branch2][C][C][=C][N][=C][S][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][Cl] | InChI=1S/C13H14BrClN2S/c1-2-17-12(6-9-7-16-8-18-9)10-4-3-5-11(14)13(10)15/h3-5,7-8,12,17H,2,6H2,1H3 | 1-(3-bromo-2-chlorophenyl)-N-ethyl-2-(1,3-thiazol-5-yl)ethanamine | C13H14BrClN2S |
53,358,804 | CCOCCO[C@@H]1CCC2(C1)C(=O)C(C(=O)N2)C3=C(C=CC(=C3)C4=CC=C(C=C4)Cl)C | CCOCCO[C@@H]1CCC2(C1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)C2=O | [C][C][O][C][C][O][C@@H1][C][C][C][Branch1][Ring2][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][=N][C][C][Ring2][Ring1][Branch1][=O] | InChI=1S/C25H28ClNO4/c1-3-30-12-13-31-20-10-11-25(15-20)23(28)22(24(29)27-25)21-14-18(5-4-16(21)2)17-6-8-19(26)9-7-17/h4-9,14,20,22H,3,10-13,15H2,1-2H3,(H,27,29)/t20-,22?,25?/m1/s1 | (8R)-3-[5-(4-chlorophenyl)-2-methylphenyl]-8-(2-ethoxyethoxy)-1-azaspiro[4.4]nonane-2,4-dione | C25H28ClNO4 |
64,087,386 | C#CCCNS(=O)(=O)C1=CC=CC(=C1)C#N | C#CCCNS(=O)(=O)c1cccc(C#N)c1 | [C][#C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | InChI=1S/C11H10N2O2S/c1-2-3-7-13-16(14,15)11-6-4-5-10(8-11)9-12/h1,4-6,8,13H,3,7H2 | N-but-3-ynyl-3-cyanobenzenesulfonamide | C11H10N2O2S |
20,012,391 | C1CC(NC1)C(=O)NCC(=O)NCC(=O)N2CCCC2C(=O)O | O=C(CNC(=O)C1CCCN1)NCC(=O)N1CCCC1C(=O)O | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O] | InChI=1S/C14H22N4O5/c19-11(7-17-13(21)9-3-1-5-15-9)16-8-12(20)18-6-2-4-10(18)14(22)23/h9-10,15H,1-8H2,(H,16,19)(H,17,21)(H,22,23) | 1-[2-[[2-(pyrrolidine-2-carbonylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid | C14H22N4O5 |
156,220,402 | C1CN(CCC1C2=NC(=NC(=N2)N)N)CC(F)(F)F | Nc1nc(N)nc(C2CCN(CC(F)(F)F)CC2)n1 | [N][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][O][=N][Ring2][Ring1][C] | InChI=1S/C10H15F3N6/c11-10(12,13)5-19-3-1-6(2-4-19)7-16-8(14)18-9(15)17-7/h6H,1-5H2,(H4,14,15,16,17,18) | 6-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]-1,3,5-triazine-2,4-diamine | C10H15F3N6 |
135,243,620 | CC1=CC(=CC(=C1SC2=C(C=CC=N2)CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N)C(F)(F)F)C(F)(F)F | Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1Sc1ncccc1CN[C@@H](CCCN)C(=O)N[C@@H](CCCCN)C(=O)N(C)[C@@H](Cc1c[nH]c2ccccc12)C(N)=O | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C@@H1][Branch1][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][C][C][C][N][C][=Branch1][C][=O][N][Bra... | InChI=1S/C38H46F6N8O3S/c1-22-17-25(37(39,40)41)19-27(38(42,43)44)32(22)56-35-23(9-8-16-48-35)20-50-29(13-7-15-46)34(54)51-30(12-5-6-14-45)36(55)52(2)31(33(47)53)18-24-21-49-28-11-4-3-10-26(24)28/h3-4,8-11,16-17,19,21,29-31,49-50H,5-7,12-15,18,20,45-46H2,1-2H3,(H2,47,53)(H,51,54)/t29-,30-,31-/m0/s1 | (2S)-6-amino-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-5-amino-2-[[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]sulfanyl-3-pyridinyl]methylamino]pentanoyl]amino]-N-methylhexanamide | C38H46F6N8O3S |
92,613,509 | CCN1C=NC2=C(C1=O)C(=C(S2)C(=O)N[C@H](C)C3=CC4=C(C=C3)OCCO4)C | CCn1cnc2sc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)c(C)c2c1=O | [C][C][N][C][=N][C][S][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Branch1][C][C][C][=Ring2][Ring1][Branch1][C][Ring2][Ring1][=Branch2][=O] | InChI=1S/C20H21N3O4S/c1-4-23-10-21-19-16(20(23)25)11(2)17(28-19)18(24)22-12(3)13-5-6-14-15(9-13)27-8-7-26-14/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,22,24)/t12-/m1/s1 | N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-ethyl-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxamide | C20H21N3O4S |
112,748,183 | CC(CC1CCCCN1C2=C3C=CC=CC3=NS2)Br | CC(Br)CC1CCCCN1c1snc2ccccc12 | [C][C][Branch1][C][Br][C][C][C][C][C][C][N][Ring1][=Branch1][C][S][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1] | InChI=1S/C15H19BrN2S/c1-11(16)10-12-6-4-5-9-18(12)15-13-7-2-3-8-14(13)17-19-15/h2-3,7-8,11-12H,4-6,9-10H2,1H3 | 3-[2-(2-bromopropyl)piperidin-1-yl]-2,1-benzothiazole | C15H19BrN2S |
58,690,920 | CC1=C(C=C(C=C1)C(C)C)N2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C(=O)N(C5=O)C6=CC=CC=C6)C2=O | Cc1ccc(C(C)C)cc1N1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(c1ccccc1)C3=O | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][#C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][C][Ring1][=C][=O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1... | InChI=1S/C30H22N2O4/c1-16(2)18-10-9-17(3)24(15-18)32-29(35)22-13-11-20-25-21(12-14-23(26(22)25)30(32)36)28(34)31(27(20)33)19-7-5-4-6-8-19/h4-16H,1-3H3 | 6-(2-methyl-5-propan-2-ylphenyl)-13-phenyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone | C30H22N2O4 |
17,580,191 | CC(C)[C@@H](CO)NC(=O)[C@@H](CC1=CC=CC=C1)N2C(=O)C3=CC=CC=C3NC2=O | CC(C)[C@@H](CO)NC(=O)[C@@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O | [C][C][Branch1][C][C][C@@H1][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | InChI=1S/C22H25N3O4/c1-14(2)18(13-26)23-20(27)19(12-15-8-4-3-5-9-15)25-21(28)16-10-6-7-11-17(16)24-22(25)29/h3-11,14,18-19,26H,12-13H2,1-2H3,(H,23,27)(H,24,29)/t18-,19-/m1/s1 | (2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-3-phenylpropanamide | C22H25N3O4 |
9,094,148 | C1COCC[NH+]1[C@@H](CNC(=O)COC2=CC=CC=C2C3=CC=CC=C3)C4=CC=CS4 | O=C(COc1ccccc1-c1ccccc1)NC[C@@H](c1cccs1)[NH+]1CCOCC1 | [O][=C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C@@H1][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1+1][C][C][O][C][C][Ring1][=Branch1] | InChI=1S/C24H26N2O3S/c27-24(18-29-22-10-5-4-9-20(22)19-7-2-1-3-8-19)25-17-21(23-11-6-16-30-23)26-12-14-28-15-13-26/h1-11,16,21H,12-15,17-18H2,(H,25,27)/p+1/t21-/m0/s1 | N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]-2-(2-phenylphenoxy)acetamide | C24H27N2O3S+ |
8,756,102 | CC1=CC(=NO1)CN2CCN(CC2)C(=O)CN[C@H](C3=CC=CC=C3)C4=CC=CO4 | Cc1cc(CN2CCN(C(=O)CN[C@H](c3ccccc3)c3ccco3)CC2)no1 | [C][C][=C][C][Branch2][Ring2][=Branch1][C][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][N][C@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring2][Ring1][=Branch1][=N][O][Ring2][Ring1][N] | InChI=1S/C22H26N4O3/c1-17-14-19(24-29-17)16-25-9-11-26(12-10-25)21(27)15-23-22(20-8-5-13-28-20)18-6-3-2-4-7-18/h2-8,13-14,22-23H,9-12,15-16H2,1H3/t22-/m1/s1 | 2-[[(R)-furan-2-yl(phenyl)methyl]amino]-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]ethanone | C22H26N4O3 |
81,141,057 | CC(C)(CNC(=O)[C@H]1CCCNC1)N2CCN(CC2)C | CN1CCN(C(C)(C)CNC(=O)[C@H]2CCCNC2)CC1 | [C][N][C][C][N][Branch2][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | InChI=1S/C15H30N4O/c1-15(2,19-9-7-18(3)8-10-19)12-17-14(20)13-5-4-6-16-11-13/h13,16H,4-12H2,1-3H3,(H,17,20)/t13-/m0/s1 | (3S)-N-[2-methyl-2-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide | C15H30N4O |
121,011,108 | C1CCN(CC1)CC2CCCCC(=O)N2 | O=C1CCCCC(CN2CCCCC2)N1 | [O][=C][C][C][C][C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][N][Ring1][=C] | InChI=1S/C12H22N2O/c15-12-7-3-2-6-11(13-12)10-14-8-4-1-5-9-14/h11H,1-10H2,(H,13,15) | 7-(piperidin-1-ylmethyl)azepan-2-one | C12H22N2O |
175,557,783 | CC1=CC=CC=C1C.[Ti+4].[Br-].[Br-].[Br-].[Br-] | Cc1ccccc1C.[Br-].[Br-].[Br-].[Br-].[Ti+4] | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C].[Br-1].[Br-1].[Br-1].[Br-1].[Ti+4] | InChI=1S/C8H10.4BrH.Ti/c1-7-5-3-4-6-8(7)2;;;;;/h3-6H,1-2H3;4*1H;/q;;;;;+4/p-4 | titanium(4+);1,2-xylene;tetrabromide | C8H10Br4Ti |
121,404,697 | COCC(=O)NNC1=NC=CC(=C1C(F)(F)F)OCC2=CC=CC=C2 | COCC(=O)NNc1nccc(OCc2ccccc2)c1C(F)(F)F | [C][O][C][C][=Branch1][C][=O][N][N][C][=N][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][C][Branch1][C][F][Branch1][C][F][F] | InChI=1S/C16H16F3N3O3/c1-24-10-13(23)21-22-15-14(16(17,18)19)12(7-8-20-15)25-9-11-5-3-2-4-6-11/h2-8H,9-10H2,1H3,(H,20,22)(H,21,23) | 2-methoxy-N'-[4-phenylmethoxy-3-(trifluoromethyl)-2-pyridinyl]acetohydrazide | C16H16F3N3O3 |
66,715,717 | C1CCN(C1)CC2CCN(CC2)C3=C4C=C(C=CC4=NC=C3C(=O)C5CC5)C6=CC(=C(C=C6)O)Cl | O=C(c1cnc2ccc(-c3ccc(O)c(Cl)c3)cc2c1N1CCC(CN2CCCC2)CC1)C1CC1 | [O][=C][Branch2][Branch1][C][C][=C][N][=C][C][=C][C][Branch1][#C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][C][Ring1][=C][=C][Ring2][Ring1][C][N][C][C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][C][C][Ring1][N][C][C][C][Ring1][Ring1] | InChI=1S/C29H32ClN3O2/c30-25-16-22(6-8-27(25)34)21-5-7-26-23(15-21)28(24(17-31-26)29(35)20-3-4-20)33-13-9-19(10-14-33)18-32-11-1-2-12-32/h5-8,15-17,19-20,34H,1-4,9-14,18H2 | [6-(3-chloro-4-hydroxyphenyl)-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]quinolin-3-yl]-cyclopropylmethanone | C29H32ClN3O2 |
119,322,921 | CCNC1=C(C=C(C=C1)S(=O)(=O)C(F)F)NC(=O)[C@H](C)N | CCNc1ccc(S(=O)(=O)C(F)F)cc1NC(=O)[C@H](C)N | [C][C][N][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][C][=C][Ring1][N][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N] | InChI=1S/C12H17F2N3O3S/c1-3-16-9-5-4-8(21(19,20)12(13)14)6-10(9)17-11(18)7(2)15/h4-7,12,16H,3,15H2,1-2H3,(H,17,18)/t7-/m0/s1 | (2S)-2-amino-N-[5-(difluoromethylsulfonyl)-2-(ethylamino)phenyl]propanamide | C12H17F2N3O3S |
164,083,641 | CCC(COC)OC1=CC(=CC(=C1)OCC2=CC=CC=C2)C(=O)NC(=N)/C=C\N(C)C | CCC(COC)Oc1cc(OCc2ccccc2)cc(C(=O)NC(=N)/C=C\N(C)C)c1 | [C][C][C][Branch1][Ring2][C][O][C][O][C][=C][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=Branch1][C][=N][/C][=C][\N][Branch1][C][C][C][=C][Ring2][Ring1][Branch2] | InChI=1S/C24H31N3O4/c1-5-20(17-29-4)31-22-14-19(24(28)26-23(25)11-12-27(2)3)13-21(15-22)30-16-18-9-7-6-8-10-18/h6-15,20H,5,16-17H2,1-4H3,(H2,25,26,28)/b12-11- | N-[(Z)-3-(dimethylamino)prop-2-enimidoyl]-3-(1-methoxybutan-2-yloxy)-5-phenylmethoxybenzamide | C24H31N3O4 |
20,836,847 | CCCCCOC(=O)[C@H](C)NC(=O)C1=CC=CC=C1F | CCCCCOC(=O)[C@H](C)NC(=O)c1ccccc1F | [C][C][C][C][C][O][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | InChI=1S/C15H20FNO3/c1-3-4-7-10-20-15(19)11(2)17-14(18)12-8-5-6-9-13(12)16/h5-6,8-9,11H,3-4,7,10H2,1-2H3,(H,17,18)/t11-/m0/s1 | pentyl (2S)-2-[(2-fluorobenzoyl)amino]propanoate | C15H20FNO3 |
108,810,739 | COC(=O)C1CCN(CC1)C(=O)CCN2C=CC(=O)NC2=O | COC(=O)C1CCN(C(=O)CCn2ccc(=O)[nH]c2=O)CC1 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][C] | InChI=1S/C14H19N3O5/c1-22-13(20)10-2-6-16(7-3-10)12(19)5-9-17-8-4-11(18)15-14(17)21/h4,8,10H,2-3,5-7,9H2,1H3,(H,15,18,21) | methyl 1-[3-(2,4-dioxopyrimidin-1-yl)propanoyl]piperidine-4-carboxylate | C14H19N3O5 |
159,275,973 | CCC1CC2CCCC(C2)C1C3(CCCC3)OC(=O)C4CC5CC4C=C5.C1CCC(CC1)C2(CCCC2)OC(=O)C3CC4CC3C=C4.C1CCC(CC1)(C2CCCC2)OC(=O)C3CC4CC3C=C4.C1CCC2C(C1)CCCC2C3(CCCC3)OC(=O)C4CC5CC4C=C5.C1CCC(C1)C2(CCCC=C2)OC(=O)C3CC4CC3C=C4.C1CCC(C1)(C2CC3CCC2C3)OC(=O)C4CC5CC4C=C5 | CCC1CC2CCCC(C2)C1C1(OC(=O)C2CC3C=CC2C3)CCCC1.O=C(OC1(C2CC3CCC2C3)CCCC1)C1CC2C=CC1C2.O=C(OC1(C2CCCC2)C=CCCC1)C1CC2C=CC1C2.O=C(OC1(C2CCCC2)CCCCC1)C1CC2C=CC1C2.O=C(OC1(C2CCCC3CCCCC32)CCCC1)C1CC2C=CC1C2.O=C(OC1(C2CCCCC2)CCCC1)C1CC2C=CC1C2 | [C][C][C][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Branch1][P][O][C][=Branch1][C][=O][C][C][C][C][=C][C][Ring1][=Branch1][C][Ring1][Branch1][C][C][C][C][Ring1][#C].[O][=C][Branch2][Ring1][=Branch1][O][C][Branch1][N][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][C][C][C][Ri... | InChI=1S/C24H36O2.C23H34O2.C20H28O2.C19H28O2.C19H26O2.C19H28O2/c1-2-18-12-16-6-5-7-20(14-16)22(18)24(10-3-4-11-24)26-23(25)21-15-17-8-9-19(21)13-17;24-22(20-15-16-10-11-18(20)14-16)25-23(12-3-4-13-23)21-9-5-7-17-6-1-2-8-19(17)21;21-19(17-11-13-3-5-15(17)9-13)22-20(7-1-2-8-20)18-12-14-4-6-16(18)10-14;2*20-18(17-13-14-8-... | [1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate;(1-cyclohexylcyclopentyl) bicyclo[2.2.1]hept-5-ene-2-carboxylate;(1-cyclopentylcyclohex-2-en-1-yl) bicyclo[2.2.1]hept-5-ene-2-carboxylat... | C124H180O12 |
121,814,497 | CCN(CC)CC(=O)N1CCC(CC1CN)C.Cl.Cl | CCN(CC)CC(=O)N1CCC(C)CC1CN.Cl.Cl | [C][C][N][Branch1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][N].[Cl].[Cl] | InChI=1S/C13H27N3O.2ClH/c1-4-15(5-2)10-13(17)16-7-6-11(3)8-12(16)9-14;;/h11-12H,4-10,14H2,1-3H3;2*1H | 1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-(diethylamino)ethanone;dihydrochloride | C13H29Cl2N3O |
139,203,008 | C1=CC=C2C(=C1)C=CC(=N2)/C=N/NC(=O)C3=CC=C(C=C3)O | O=C(N/N=C/c1ccc2ccccc2n1)c1ccc(O)cc1 | [O][=C][Branch2][Ring1][C][N][/N][=C][/C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | InChI=1S/C17H13N3O2/c21-15-9-6-13(7-10-15)17(22)20-18-11-14-8-5-12-3-1-2-4-16(12)19-14/h1-11,21H,(H,20,22)/b18-11+ | 4-hydroxy-N-[(E)-quinolin-2-ylmethylideneamino]benzamide | C17H13N3O2 |
163,440,117 | CC1=CC(=C(C=C1)C)C2=[N+](C=C(C(=C2)C)C)C.CC1=CC(=C(C(=C1)C2=[N+](C=C(C(=C2)C)C)C)C)C.CC1=CC(=C(C=C1C)C2=[N+](C=C(C(=C2)C)C)C)C.CC1=CC(=[N+](C(=C1C)C)C)C2=C(C(=C(C(=C2C)C)C)C)C | Cc1cc(-c2c(C)c(C)c(C)c(C)c2C)[n+](C)c(C)c1C.Cc1cc(C)c(-c2cc(C)c(C)c[n+]2C)cc1C.Cc1cc(C)c(C)c(-c2cc(C)c(C)c[n+]2C)c1.Cc1ccc(C)c(-c2cc(C)c(C)c[n+]2C)c1 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][C][=N+1][Branch1][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][C].[C][C][=C][C][Branch1][C][C][=C][Branch1][S][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=N+1][Ring1][Branch2... | InChI=1S/C20H28N.2C17H22N.C16H20N/c1-11-10-19(21(9)18(8)12(11)2)20-16(6)14(4)13(3)15(5)17(20)7;1-11-7-14(4)16(8-12(11)2)17-9-13(3)15(5)10-18(17)6;1-11-7-13(3)15(5)16(8-11)17-9-12(2)14(4)10-18(17)6;1-11-6-7-12(2)15(8-11)16-9-13(3)14(4)10-17(16)5/h10H,1-9H3;2*7-10H,1-6H3;6-10H,1-5H3/q4*+1 | 2-(2,5-dimethylphenyl)-1,4,5-trimethylpyridin-1-ium;1,2,3,4-tetramethyl-6-(2,3,4,5,6-pentamethylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,3,5-trimethylphenyl)pyridin-1-ium;1,4,5-trimethyl-2-(2,4,5-trimethylphenyl)pyridin-1-ium | C70H92N4+4 |
67,699,463 | C[N+](C)(C)CCCCCC(=O)OCOC(=O)O | C[N+](C)(C)CCCCCC(=O)OCOC(=O)O | [C][N+1][Branch1][C][C][Branch1][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][O][C][=Branch1][C][=O][O] | InChI=1S/C11H21NO5/c1-12(2,3)8-6-4-5-7-10(13)16-9-17-11(14)15/h4-9H2,1-3H3/p+1 | [6-(carboxyoxymethoxy)-6-oxohexyl]-trimethylazanium | C11H22NO5+ |
136,730,392 | C1COCCC12CSC(=NCC3=NN=CC=C3)N2 | c1cnnc(CN=C2NC3(CCOCC3)CS2)c1 | [C][=C][N][=N][C][Branch2][Ring1][Ring1][C][N][=C][N][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][S][Ring1][#Branch2][=C][Ring2][Ring1][C] | InChI=1S/C12H16N4OS/c1-2-10(16-14-5-1)8-13-11-15-12(9-18-11)3-6-17-7-4-12/h1-2,5H,3-4,6-9H2,(H,13,15) | N-(pyridazin-3-ylmethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine | C12H16N4OS |
9,463,707 | CC1=NN(C(=C1/C=N\NC(=O)CC2=CSC(=N2)C)Cl)[C@@H]3CCS(=O)(=O)C3 | Cc1nc(CC(=O)N/N=C\c2c(C)nn([C@@H]3CCS(=O)(=O)C3)c2Cl)cs1 | [C][C][=N][C][Branch2][Ring2][Ring1][C][C][=Branch1][C][=O][N][/N][=C][\C][C][Branch1][C][C][=N][N][Branch1][=C][C@@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=Ring1][=N][Cl][=C][S][Ring2][Ring1][=Branch2] | InChI=1S/C15H18ClN5O3S2/c1-9-13(6-17-19-14(22)5-11-7-25-10(2)18-11)15(16)21(20-9)12-3-4-26(23,24)8-12/h6-7,12H,3-5,8H2,1-2H3,(H,19,22)/b17-6-/t12-/m1/s1 | N-[(Z)-[5-chloro-1-[(3R)-1,1-dioxothiolan-3-yl]-3-methylpyrazol-4-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide | C15H18ClN5O3S2 |
93,865,128 | CN1C2=C(C=N1)C(=O)N(C=N2)CC(=O)N[C@@H]3CCCCNC3=O | Cn1ncc2c(=O)n(CC(=O)N[C@@H]3CCCCNC3=O)cnc21 | [C][N][N][=C][C][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][C@@H1][C][C][C][C][N][C][Ring1][#Branch1][=O][C][=N][C][=Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | InChI=1S/C14H18N6O3/c1-19-12-9(6-17-19)14(23)20(8-16-12)7-11(21)18-10-4-2-3-5-15-13(10)22/h6,8,10H,2-5,7H2,1H3,(H,15,22)(H,18,21)/t10-/m1/s1 | 2-(1-methyl-4-oxopyrazolo[5,4-d]pyrimidin-5-yl)-N-[(3R)-2-oxoazepan-3-yl]acetamide | C14H18N6O3 |
141,544,567 | CC(=O)OC1=C(C(=[N+]2C1=CC(=CC=C3C=C(OC(=C3)C4=CC=CC=C4)C5=CC=CC=C5)C=C2)C6=CC=CC=C6)C7=CC=CC=C7 | CC(=O)OC1=C(c2ccccc2)C(c2ccccc2)=[n+]2ccc(=CC=C3C=C(c4ccccc4)OC(c4ccccc4)=C3)cc21 | [C][C][=Branch1][C][=O][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N+1][C][=C][C][=Branch2][Ring1][S][=C][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Bran... | InChI=1S/C41H30NO3/c1-29(43)44-41-36-26-30(24-25-42(36)40(35-20-12-5-13-21-35)39(41)34-18-10-4-11-19-34)22-23-31-27-37(32-14-6-2-7-15-32)45-38(28-31)33-16-8-3-9-17-33/h2-28H,1H3/q+1 | [7-[2-(2,6-diphenylpyran-4-ylidene)ethylidene]-2,3-diphenylindolizin-4-ium-1-yl] acetate | C41H30NO3+ |
102,880,734 | CC1=CC(=CN=C1)CNC(C)(C)CO | Cc1cncc(CNC(C)(C)CO)c1 | [C][C][=C][N][=C][C][Branch1][N][C][N][C][Branch1][C][C][Branch1][C][C][C][O][=C][Ring1][=N] | InChI=1S/C11H18N2O/c1-9-4-10(6-12-5-9)7-13-11(2,3)8-14/h4-6,13-14H,7-8H2,1-3H3 | 2-methyl-2-[(5-methyl-3-pyridinyl)methylamino]propan-1-ol | C11H18N2O |
103,445,603 | C1=CC(=C(N=C1)C2=NC=C(C(=N2)N)C(=O)N)Cl | NC(=O)c1cnc(-c2ncccc2Cl)nc1N | [N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#Branch2][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][=N][N] | InChI=1S/C10H8ClN5O/c11-6-2-1-3-14-7(6)10-15-4-5(9(13)17)8(12)16-10/h1-4H,(H2,13,17)(H2,12,15,16) | 4-amino-2-(3-chloro-2-pyridinyl)pyrimidine-5-carboxamide | C10H8ClN5O |
79,941,777 | CC1CC(CS1)NC2=CC(=C(C=C2)Br)C | Cc1cc(NC2CSC(C)C2)ccc1Br | [C][C][=C][C][Branch1][N][N][C][C][S][C][Branch1][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][=N][Br] | InChI=1S/C12H16BrNS/c1-8-5-10(3-4-12(8)13)14-11-6-9(2)15-7-11/h3-5,9,11,14H,6-7H2,1-2H3 | N-(4-bromo-3-methylphenyl)-5-methylthiolan-3-amine | C12H16BrNS |
20,030,415 | COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2CN3C=NCN3)OC | COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ccccc2CN2C=NCN2)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][N][Ring1][Branch1][=N][Ring2][Ring1][O] | InChI=1S/C16H19N7O5S/c1-27-13-7-14(28-2)20-15(19-13)21-16(24)22-29(25,26)12-6-4-3-5-11(12)8-23-10-17-9-18-23/h3-7,10,18H,8-9H2,1-2H3,(H2,19,20,21,22,24) | 1-[2-(1,5-dihydro-1,2,4-triazol-2-ylmethyl)phenyl]sulfonyl-3-(4,6-dimethoxypyrimidin-2-yl)urea | C16H19N7O5S |
174,920,109 | CC(C)(CC1=CN=CC=C1)C(=O)O.[Zn] | CC(C)(Cc1cccnc1)C(=O)O.[Zn] | [C][C][Branch1][C][C][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O].[Zn] | InChI=1S/C10H13NO2.Zn/c1-10(2,9(12)13)6-8-4-3-5-11-7-8;/h3-5,7H,6H2,1-2H3,(H,12,13); | 2,2-dimethyl-3-pyridin-3-ylpropanoic acid;zinc | C10H13NO2Zn |
65,155,279 | CCCNC(CC1=CC=C(C=C1)Br)C2C(C(OC2C)C)C | CCCNC(Cc1ccc(Br)cc1)C1C(C)OC(C)C1C | [C][C][C][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][#Branch1][C] | InChI=1S/C18H28BrNO/c1-5-10-20-17(11-15-6-8-16(19)9-7-15)18-12(2)13(3)21-14(18)4/h6-9,12-14,17-18,20H,5,10-11H2,1-4H3 | N-[2-(4-bromophenyl)-1-(2,4,5-trimethyloxolan-3-yl)ethyl]propan-1-amine | C18H28BrNO |
79,519,760 | C1CC(=O)NC1CNC2=C(C(=CC=C2)F)C(=S)N | NC(=S)c1c(F)cccc1NCC1CCC(=O)N1 | [N][C][=Branch1][C][=S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1] | InChI=1S/C12H14FN3OS/c13-8-2-1-3-9(11(8)12(14)18)15-6-7-4-5-10(17)16-7/h1-3,7,15H,4-6H2,(H2,14,18)(H,16,17) | 2-fluoro-6-[(5-oxopyrrolidin-2-yl)methylamino]benzenecarbothioamide | C12H14FN3OS |
75,410,079 | C1[C@H]2CN([C@@H]1C(=O)N(C3=CC=CC=C3O2)CC4=CN=CC=C4)S(=O)(=O)C5=CC=CC=C5 | O=C1[C@@H]2C[C@@H](CN2S(=O)(=O)c2ccccc2)Oc2ccccc2N1Cc1cccnc1 | [O][=C][C@@H1][C][C@@H1][Branch2][Ring1][Ring2][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][#Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | InChI=1S/C23H21N3O4S/c27-23-21-13-18(16-26(21)31(28,29)19-8-2-1-3-9-19)30-22-11-5-4-10-20(22)25(23)15-17-7-6-12-24-14-17/h1-12,14,18,21H,13,15-16H2/t18-,21-/m0/s1 | (1S,11S)-12-(benzenesulfonyl)-9-(pyridin-3-ylmethyl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one | C23H21N3O4S |
60,503,676 | CCCNC(=O)CN1CCC(CC1)OC2=CC(=C(C=C2)C)C | CCCNC(=O)CN1CCC(Oc2ccc(C)c(C)c2)CC1 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][Branch1][S][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][#C] | InChI=1S/C18H28N2O2/c1-4-9-19-18(21)13-20-10-7-16(8-11-20)22-17-6-5-14(2)15(3)12-17/h5-6,12,16H,4,7-11,13H2,1-3H3,(H,19,21) | 2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-N-propylacetamide | C18H28N2O2 |
112,085,900 | CCNC(=NCCC(C(C)C)OCC)NC1CCN(CC1)CC=C.I | C=CCN1CCC(NC(=NCCC(OCC)C(C)C)NCC)CC1.I | [C][=C][C][N][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][#C][=N][C][C][C][Branch1][Ring2][O][C][C][C][Branch1][C][C][C][N][C][C][C][C][Ring2][Ring1][Branch1].[I] | InChI=1S/C19H38N4O.HI/c1-6-13-23-14-10-17(11-15-23)22-19(20-7-2)21-12-9-18(16(4)5)24-8-3;/h6,16-18H,1,7-15H2,2-5H3,(H2,20,21,22);1H | 2-(3-ethoxy-4-methylpentyl)-1-ethyl-3-(1-prop-2-enylpiperidin-4-yl)guanidine;hydroiodide | C19H39IN4O |
144,845,562 | C1=CC(=CC(=C1)F)C2=NN(C(=C2)C=O)C(CN)CO | NCC(CO)n1nc(-c2cccc(F)c2)cc1C=O | [N][C][C][Branch1][Ring1][C][O][N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring1][N][C][=O] | InChI=1S/C13H14FN3O2/c14-10-3-1-2-9(4-10)13-5-11(7-18)17(16-13)12(6-15)8-19/h1-5,7,12,19H,6,8,15H2 | 1-(1-amino-3-hydroxypropan-2-yl)-3-(3-fluorophenyl)pyrazole-5-carbaldehyde | C13H14FN3O2 |
156,361,679 | C1C(N(CC2=C1C=CC(=C2)O)C(=O)O)CNC(=O)C3=CC(=C(C=C3)Cl)Cl | O=C(NCC1Cc2ccc(O)cc2CN1C(=O)O)c1ccc(Cl)c(Cl)c1 | [O][=C][Branch2][Ring1][=Branch2][N][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][N][Ring1][O][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | InChI=1S/C18H16Cl2N2O4/c19-15-4-2-11(7-16(15)20)17(24)21-8-13-5-10-1-3-14(23)6-12(10)9-22(13)18(25)26/h1-4,6-7,13,23H,5,8-9H2,(H,21,24)(H,25,26) | 3-[[(3,4-dichlorobenzoyl)amino]methyl]-7-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid | C18H16Cl2N2O4 |
139,895,207 | CCCCCCC(C)OC1=CSC=C1 | CCCCCCC(C)Oc1ccsc1 | [C][C][C][C][C][C][C][Branch1][C][C][O][C][C][=C][S][C][=Ring1][Branch1] | InChI=1S/C12H20OS/c1-3-4-5-6-7-11(2)13-12-8-9-14-10-12/h8-11H,3-7H2,1-2H3 | 3-octan-2-yloxythiophene | C12H20OS |