selfies string | smiles string | Class int64 | standard_inchi_key string | cid float64 | Description string | chembl_id string | canonical_smiles string | kg_compound_node_idx float64 |
|---|---|---|---|---|---|---|---|---|
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][=N] | Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2cncnc2)cc1 | 1 | MNZJYJDKCYJKMU-UHFFFAOYSA-N | 11,561,538 | cid is 11561538,compound_name is 6-({2-(2-chlorophenyl)-5-[4-(pyrimidin-5-yloxy)phenyl]-1H-pyrrol-1-yl}methyl)pyridin-2-amine,cid_paras is 11561538,Molecular_Weight is 453.9,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 6,Exact_Mass is 453.1356380,Monoisotopic_Ma... | CHEMBL1091999 | null | 217,585 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch1][#Branch2][C][Branch1][Ring2][C][C][C][C][C][C][C][C@@H1][Branch1][S][N][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=O][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Br... | S(=O)(=O)(C(CCC)CCC)C[C@@H](NC(OCc1ccccc1)=O)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1 | 0 | FJYALDRNDKNYKU-LBFZIJHGSA-O | null | null | null | CCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cccc(OC)c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C][N@@H1+1][Branch1... | Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CC[N@@H+](C1)Cc1ccccc1 | 0 | ZHZSBUKNHGZRTJ-DSPMFFIESA-P | null | null | null | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2C[NH+](Cc3ccccc3)CC[NH2+]2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch2][Branch1][N][C@@H1][C][C@H1][Branch2][#Branch1][=N][C][C@@H1][Branch1][Ring2][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][=Branch1][Ring2][C@@H1][Branch1][C][O][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][... | S(=O)(=O)(N[C@@H]1C[C@H](C[C@@H](C1)C(=O)N[C@H]([C@@H](O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N([C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(OC)=O)C)C)CC1CCCCC1)C(=O)N[C@H](C)C1CCCCC1)C | 0 | FXPIAZPKUUKFQJ-NJNNEVTFSA-N | null | null | null | COC(=O)C1CCCN1C(=O)C(CC1CCCCC1)N(C)C(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CC(O)C(CC1CCCCC1)NC(=O)C1CC(NS(C)(=O)=O)CC(C(=O)NC(C)C2CCCCC2)C1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][P][C][C][=C][C][Branch1][C][F][=C][N][C][C][Branch1][=C][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2][C][Ring1][N][=C][Ring1][P][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][... | S1(=O)(=O)C[C@@H](Cc2cc(F)c3NCC4(CCC(F)(F)CC4)c3c2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 | YSVPVGYQIWTLEZ-UDZXTKBFSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c4c(c3)C3(CCC(F)(F)CC3)CN4)C2O)c1 | null |
[O][=C][Branch2][Ring1][O][N][C][C][C@H1][Branch1][=N][C][C@H1][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][NH2+1][C][C@][Ring1][Branch1][C][C][C][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1] | O=C(N1CC[C@H](C[C@H]1c1ccccc1)c1ccccc1)[C@@H]1C[NH2+]C[C@]12CCCc1c2cccc1 | 0 | MXPUWFOJTXJTTA-RNWXARPHSA-O | null | null | null | O=C(C1C[NH2+]CC12CCCc1ccccc12)N1CCC(c2ccccc2)CC1c1ccccc1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Branch2][Ring1][#C][C][C][=C][C][Branch1][P][C][C@@H1][N][Branch1][Ring2][C][C][C][C][Branch1][Branch1][O][C][Ring1][Branch2][=O][=C][Branch1][C][O][C][=C][Ring1][P][C@H1][Branch1][C][O][C@@H1][Branch2][Ring1][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=... | S1(=O)(=O)C[C@@H](Cc2cc(C[C@@H]3N(CCC)C(OC3)=O)c(O)cc2)[C@H](O)[C@@H]([NH2+]Cc2cc(ccc2)C(C)C)C1 | 0 | JYNDAPHZRSRSGI-KAHNYGAISA-O | null | null | null | CCCN1C(=O)OCC1Cc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)ccc1O | null |
[S][C][C@H1][Branch1][#C][N][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][S][C][\C][=C][\C][Ring2][Ring1][#Branch2][C@@H1][Branch1][C][O][C][C@H1][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@@H1][... | S1C[C@H](NC(OC(C)(C)C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CSC\C=C\C1)[C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCCCC)C | 0 | YFVXRNZNJJXEKV-DYASFXQMSA-N | 9,547,928 | cid is 9547928,compound_name is {(E)-(3R,6S,9R)-3-[(1S,3R)-3-((S)-1-Butylcarbamoyl-2-methyl-propylcarb amoyl)-1-hydroxy-butyl]-6-methyl-5, 8-dioxo-1,11-dithia-4,7-diaza-cyclo pentadec-13-EN-9-YL}-carbamic acid tert-butyl ester,cid_paras is 9547928,Molecular_Weight is 673.9,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 6,H... | CHEMBL377149 | null | 131,133 |
[O][Branch1][C][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][C][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][Branch2] | O(C)c1ccc(cc1C)[C@@]1(N=C(N)N(C)C1=O)C12CC3CC(C1)CC(C2)C3 | 0 | HZIOSWLCMNAEBB-RCRNZYILSA-N | null | null | CHEMBL571320 | null | 206,096 |
[Cl][C][=C][C][C][C][Branch2][Ring2][#C][NH1+1][=C][Branch2][Ring1][P][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][Branch1][Ring2][N][=Ring1][#Branch1][C][=C][N][=C][Ring1][#Branch1][C][=Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][Branch1][C][C][C] | Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)c4c(N=3)ccnc4)c2cc1)(C)C | 0 | DQYKHJYAOKSEPD-QFIPXVFZSA-O | null | null | null | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nc3ccncc3c(=O)[nH]2)=[NH+]1 | null |
[O][=C][N][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][=C][C][=Branch1][O][=C][C][Branch1][Ring2][N][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@H1][Branch1][#C][C@H1][Branch1][C][O][C][NH2+1][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CCCCC1)Cc1ccccc1 | 0 | PVDHVIVUNLQJLY-RRPNLBNLSA-O | null | null | null | CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCCCC2)cc(N2CCCC2=O)c1 | null |
[F][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C][C@][Branch1][#C][N][=C][Branch1][#Branch2][O][C][C][Ring1][=Branch1][Branch1][C][F][F][N][C] | Fc1ccc(NC(=O)c2ncc(OCC)cc2)cc1[C@]1(N=C(OCC1(F)F)N)C | 0 | DWKGLYKXNUIYDM-GOSISDBHSA-N | null | null | CHEMBL2347367 | null | 381,696 |
[O][Branch2][=Branch2][=C][C][=Branch1][C][=O][C@H1][N][Branch1][=Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C@H1][Branch2][#Branch1][S][N][Branch2][#Branch1][O][C][=Branch1][C][=O][C@@H1][Branch2][#Branch1][C][N][C][=Branch1][C][=O][C@@H1][Branch2][=Branch1][Ring1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C... | O(C(=O)[C@H]1N(CCC1)C(=O)[C@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](O)C)C(C)C)C)CCC(=O)N)CC1CCCCC1)CC(C)C)C)C)CC1CCCCC1)C | 0 | HCVADBUPALKYJO-HVGQEOIXSA-N | null | null | null | COC(=O)C1CCCN1C(=O)C(CC1CCCCC1)N(C)C(=O)C(C)NC(=O)C(CC(C)C)NC(=O)CC(O)C(CC1CCCCC1)NC(=O)C(CCC(N)=O)N(C)C(=O)C(NC(=O)C(C)O)C(C)C | null |
[S][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][NH2+1][C][C][C][C@@H1][Ring1][=Branch1][S][C][\C][=C][\C][Ring2][Ring1][Branch1][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C] | S1C[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2[NH2+]CCC[C@@H]2SC\C=C\C1)C)[C@@H](O)C[C@H](C(=O)NCCCC)C | 0 | FIWCVIADXWJIGF-NFXSCPKSSA-O | null | null | null | CCCCNC(=O)C(C)CC(O)C1CSCC=CCSC2CCC[NH2+]C2C(=O)NC(C)C(=O)N1 | null |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(ccc1)C(=O)N(CCC)CCC)Cc1ccccc1 | 0 | WPRACYICKOKGTO-XZWHSSHBSA-O | null | null | null | CCCN(CCC)C(=O)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | null |
[O][=C][Branch2][=Branch1][N][N][C][C@H1][Branch1][C][NH3+1][C][=Branch1][C][=O][N][C@@H1][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@][Branch1][C][O][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C]... | O=C(NC[C@H]([NH3+])C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC[C@](O)(CCc1ccccc1)C(=O)Nc1cc(ccc1)C(=O)[O-])c1nnn[n-]1 | 0 | TYEKMZGTYFOHNG-NAJARDBOSA-M | null | null | null | CC(C)CC(NC(=O)C(NC(=O)C([NH3+])CNC(=O)c1nnn[n-]1)C(C)C)C(=O)NCC(O)(CCc1ccccc1)C(=O)Nc1cccc(C(=O)[O-])c1 | null |
[F][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C@][Branch1][P][NH1+1][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=Branch1][=Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | Fc1ccc(cc1-c1cncnc1)[C@]1([NH+]=C(N)c2c1cccc2F)c1cc(ncc1)C(F)(F)F | 0 | UDQUVXUVXUGJFO-QHCPKHFHSA-O | null | null | null | NC1=[NH+]C(c2ccnc(C(F)(F)F)c2)(c2ccc(F)c(-c3cncnc3)c2)c2cccc(F)c21 | null |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C@][Branch1][P][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C] | O(C)c1cc(ccc1)-c1cc(ccc1)CC[C@]1(N=C(N)N(C)C(=O)C1)C | 0 | VDFBMQAUECXNKR-OAQYLSRUSA-N | 11,537,623 | cid is 11537623,compound_name is 2-amino-6-[2-[3-(3-methoxyphenyl)phenyl]ethyl]-3,6-dimethyl-5H-pyrimidin-4-one,cid_paras is 11537623,Molecular_Weight is 351.4,XLogP3 is 2.7,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 351.19467705,Monoisotopic_Mass is 351.194... | CHEMBL239857 | null | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][=C][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][O][C][C@][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][=O][C][=Branch1][C][=O][N][C@H1][Branch1][C][C... | S(=O)(=O)(N(C)c1cc(cc(c1)C(OC[C@]([NH3+])(Cc1ccccc1)CO)=O)C(=O)N[C@H](C)c1ccc(F)cc1)C | 0 | JVYHUOIVVLDSHT-GDJIYFAZSA-O | null | null | null | CC(NC(=O)c1cc(C(=O)OCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | null |
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][N][=C][C][=C][Branch1][#Branch1][C][Ring1][=Branch1][=C][Ring1][S][C][C][... | FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)c2nccc(c2c1)CC)Cc1ccccc1 | 0 | YDNCUOPJVVQEMT-MFMCTBQISA-O | null | null | null | CCc1ccnc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cc12 | null |
[Cl][C][=C][C][Branch2][Ring2][Branch2][C][=C][C][=C][Branch2][Ring1][N][O][C][=C][Branch1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C@@][Ring1][N][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][Ring2][Ring1][Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][N] | Clc1cc(-c2cc3c(Oc4c(cc(OC)cc4)[C@@]34N=C(OC4)N)cc2)c(F)cc1 | 0 | WIRKEQRUHLXVOQ-QFIPXVFZSA-N | null | null | CHEMBL2177331 | COc1ccc2c(c1)C1(COC(N)=N1)c1cc(-c3cc(Cl)ccc3F)ccc1O2 | 366,356 |
[Br][C][=C][S][C][=C][Ring1][Branch1][C][C@H1][Branch2][Ring1][=Branch2][N][C][=NH1+1][C][Branch1][#C][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O-1] | Brc1cscc1C[C@H](NC1=[NH+]C(Cc2c1ccc(Cl)c2)(C)C)C(=O)[O-] | 0 | LZMNPXMCRBRYAN-HNNXBMFYSA-N | null | null | null | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2Br)C(=O)[O-])=[NH+]1 | null |
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch1][#C][NH1+1][=C][Branch1][C][N][C][N][Branch1][C][C][C][Ring1][Branch2][=O][C] | Clc1ccc(nc1)C(=O)Nc1cc(ccc1)[C@]1([NH+]=C(N)CN(C)C1=O)C | 0 | MRYFMHAPTQCQLE-GOSISDBHSA-O | null | null | null | CN1CC(N)=[NH+]C(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)C1=O | null |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch1][P][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C] | O(C)c1cc(ccc1)-c1cc(ccc1)[C@]1(N=C(N)N(C)C(=O)C1)C | 0 | LQOCXPOKEPYGTJ-IBGZPJMESA-N | null | null | CHEMBL1233206 | null | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][Ring2][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][#Branch1][C][O][C][\C][=C][\C][C@H1][Branch1][=Branch1][N][C][Ring1][P][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][O][C]... | S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)N[C@@H](COC\C=C\C[C@H](NC2=O)c1ccccc1)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)C | 0 | XYJDOUBLYLOJJL-YNYOQIOBSA-O | null | null | null | CC(C)c1cccc(C[NH2+]CC(O)C2COCC=CCC(c3ccccc3)NC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1 | null |
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][=N][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][C][=Branch1][Branch1][=C][C][=Ring1][=N][C][=C][C][=C][Branch1][#Branch1][O][C][C][C][C][#N][C][=C][Ring1][N] | Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(OCCCC#N)cc1 | 0 | CERJQPWNRISSQS-UHFFFAOYSA-N | 11,719,190 | cid is 11719190,compound_name is 4-(4-{1-[(6-aminopyridin-2-yl)methyl]-5-(2-chlorophenyl)-1H-pyrrol-2-yl}phenoxy)butanenitrile,cid_paras is 11719190,Molecular_Weight is 442.9,XLogP3 is 4.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 8,Exact_Mass is 442.1560391,Monoisotopic_M... | CHEMBL1089137 | null | 217,964 |
[F][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][P][C@][Branch1][N][N][=C][Branch1][#Branch1][O][C][C@H1][Ring1][=Branch1][F][N][C] | Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(OC[C@H]1F)N)C | 0 | ALKHFUPBQSAGMS-CRAIPNDOSA-N | null | null | CHEMBL2347205 | null | 381,666 |
[Cl][C][=C][C][C][C][Branch2][Ring2][#Branch1][NH1+1][=C][Branch2][Ring1][=Branch2][N][C@@H1][Branch1][S][C][C][=C][S][C][=C][Ring1][Branch1][C][C][=N][NH1][C][=Ring1][Branch1][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][Branch1][C][C][C] | Clc1cc2CC([NH+]=C(N[C@@H](Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C | 0 | ASNJXTHXWLJRAC-SFHVURJKSA-N | null | null | null | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2cscc2-c2cn[nH]c2)C(=O)[O-])=[NH+]1 | null |
[Cl][C][=C][C][C][C][Branch2][Ring2][O][NH1+1][=C][Branch2][Ring1][=N][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][Branch1][=C][N][=Ring1][#Branch1][C][#N][C][=Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][Branch1][C][C][C] | Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C=3NC(=O)C(=CN=3)C#N)c2cc1)(C)C | 0 | SSQLUPVACAMCTQ-FQEVSTJZSA-O | null | null | null | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc(C#N)c(=O)[nH]2)=[NH+]1 | null |
[S][C][=C][Branch2][Ring2][N][C][=C][Ring1][Branch1][C][Branch2][Ring1][#C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C] | s1cc(cc1C1([NH2+]C[C@@H](O)[C@@H](NC(=O)C)Cc2cc(F)cc(F)c2)CC1)CC(C)(C)C | 0 | YEGCCSKZPHGALE-LEWJYISDSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(CC(C)(C)C)cs2)CC1 | null |
[S][Branch2][Branch1][Ring1][C][C][C@H1][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Branch1][C][C][C][C] | S(CC[C@H](NC(=O)CCC(C)C)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)CC(C)C)C | 0 | XTRMRNMVFXWTCC-MLNNCEHLSA-N | null | null | CHEMBL461606 | null | 172,880 |
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][=C][Branch1][#C][C][=C][C][=C][Branch1][Branch1][O][C][C][C][C][=C][Ring1][#Branch2][C][=Ring1][#C][C][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N] | Clc1ccccc1-c1scc(-c2ccc(OCCC)cc2)c1CC(=O)NC(=[NH2+])N | 0 | VZSMTBLDWPKVRW-UHFFFAOYSA-O | null | null | null | CCCOc1ccc(-c2csc(-c3ccccc3Cl)c2CC(=O)NC(N)=[NH2+])cc1 | null |
[O][=C][N][C@@H1][Branch2][Ring1][=Branch1][C][C@@H1][Branch1][P][C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C@H1][Ring1][S][C][C][C@@H1][Branch1][C][O][C][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C] | O=C1N[C@@H](C[C@@H](CCCCCCCC(=O)N[C@H]1C)C)[C@@H](O)C[C@H](C(=O)NCCCC)C | 0 | ZUIGWVKXPZANDI-MJCUULBUSA-N | 145,725,734 | cid is 145725734,compound_name is N-butyl-4-[(2S,5S,7R)-2,7-dimethyl-3,15-dioxo-1,4-diazacyclopentadec-5-yl]-4-hydroxy-2-methylbutanamide,cid_paras is 145725734,Molecular_Weight is 439.6,XLogP3 is 4.1,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 7,Exact_Mass is 439.34100693,M... | CHEMBL490304 | null | 172,267 |
[Br][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][Branch1][=C][C][=Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Brc1cc(ccc1)C(=O)Nc1ccc(cc1)-c1n(CC(=O)NC(=[NH2+])N)c(cc1)-c1ccccc1 | 0 | XWWAMKGNSKOVNS-UHFFFAOYSA-O | null | null | null | NC(=[NH2+])NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccc(NC(=O)c2cccc(Br)c2)cc1 | null |
[O][Branch1][Ring2][C][C][C][C][=C][C][=Branch1][S][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][N][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring... | O(CCC)c1cc(cc(N2CCCC2=O)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1 | 0 | NFJZOPIVPQPDRI-KEPSJGTLSA-O | null | null | null | CCCOc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1 | null |
[O][=C][N][Branch1][C][C][C][Branch2][Ring1][#Branch2][N][C@@][Ring1][=Branch1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][=N] | O=C1N(C)C(N[C@@]1(CC1CCCCC1)CCC1CCCCC1)=N | 0 | SVQNYPQKWMFQJJ-LJQANCHMSA-N | null | null | CHEMBL583178 | null | 202,936 |
[Cl][C][=C][C][C][C][Branch2][Ring2][Ring1][NH1+1][=C][Branch2][Ring1][Branch1][N][C@@H1][Branch1][N][C][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][=Branch1][C][=O][O-1][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][Branch1][C][C][C] | Clc1cc2CC([NH+]=C(N[C@@H](Cc3cscc3CCC)C(=O)[O-])c2cc1)(C)C | 0 | SFUUSYIYAKSHRW-SFHVURJKSA-N | null | null | null | CCCc1cscc1CC(NC1=[NH+]C(C)(C)Cc2cc(Cl)ccc21)C(=O)[O-] | null |
[S][C][=C][Branch1][=Branch1][N][=C][Ring1][Branch1][C][C][=Branch2][Ring2][=Branch1][=NH1+1][C@@][Ring1][Branch2][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N] | s1c2c(nc1C)C(=[NH+][C@@]2(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1)N | 0 | YQFNSFOVYAQJAF-HSZRJFAPSA-O | null | null | null | COc1ccc(C2(c3cccc(-c4cncnc4)c3)[NH+]=C(N)c3nc(C)sc32)cc1 | null |
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][Branch1][=C][C][=Ring1][N][C][=C][C][=C][Branch1][P][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Ring1][S] | Clc1ccccc1-c1n(CC(=O)NC(=[NH2+])N)c(cc1)-c1ccc(Oc2ccc(cc2)C(=O)C)cc1 | 0 | MIEKBLPHNQZVQQ-UHFFFAOYSA-O | null | null | null | CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4Cl)n3CC(=O)NC(N)=[NH2+])cc2)cc1 | null |
[Cl][C][=C][C][C][C][Branch2][Ring2][=Branch1][NH1+1][=C][Branch2][Ring1][Branch2][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][=Branch1][C][=O][N-1][Ring1][=Branch1][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][Branch1][C][C][C] | Clc1cc2CC([NH+]=C(N[C@@H](Cc3ccccc3)C3=NOC(=O)[N-]3)c2cc1)(C)C | 0 | NXGIEPDWNCVTFR-KRWDZBQOSA-N | null | null | null | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2noc(=O)[n-]2)=[NH+]1 | null |
[F][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][=C][Ring1][P][C@][Branch2][Ring1][Branch1][N][=C][Branch1][S][O][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C] | Fc1ccc(NC(=O)c2ncc(cc2)C#N)cc1[C@]1(N=C(O[C@H](C1)C(F)(F)F)N)C | 0 | MELQHVBGGSKVJQ-QAPCUYQASA-N | null | null | CHEMBL2347207 | null | 381,668 |
[Br][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch2][Ring1][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C@H1][Ring2][Ring1][Ring1][O] | Brc1cc(ccc1O)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C2CC2)[C@H]1O | 0 | NDEIDRFQAYLHLT-CBQOVEMMSA-O | null | null | null | O=S1(=O)CC(Cc2ccc(O)c(Br)c2)C(O)C([NH2+]Cc2cccc(C3CC3)c2)C1 | null |
[Cl][C][=C][C][=Branch1][#C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][\N][=C][Branch2][Ring1][=Branch1][\N][C][=Branch1][C][=O][C][N][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=Branch2][/N] | Clc1cc(cc(Cl)c1NC(=O)C)C\N=C(\NC(=O)Cn1c2c(cccc2)cc1)/N | 0 | PTYGSLKLIDGJBA-UHFFFAOYSA-N | null | null | null | CC(=O)Nc1c(Cl)cc(CN=C(N)NC(=O)Cn2ccc3ccccc32)cc1Cl | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C@H1][Branch1][C][O][C@@H1][NH2+1][C][C][N][Branch1][Ring... | Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@H](O)[C@@H]1[NH2+]CCN(C1)C(=O)c1ccccc1 | 0 | ZJLWDMHHAMNWRK-QAXCHELISA-O | null | null | null | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CN(C(=O)c3ccccc3)CC[NH2+]2)c1 | null |
[Br][C][=C][C][=Branch1][#Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][C][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][C][C@H1][Ring2][Ring1][Ring2][O] | Brc1cc(cc(F)c1N)C[C@@H]1CS(=O)(=O)C[C@H]([NH2+]Cc2cc(ccc2)C(F)(F)C)[C@H]1O | 0 | QBRKIXCNLLQOPH-WNYOCNMUSA-O | null | null | null | CC(F)(F)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(Br)c3)C2O)c1 | null |
[S][Branch2][Ring2][S][O][C][=C][C][=Branch2][Ring1][Branch1][=C][C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][NH3+1][=C][Ring1][P][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | S(Oc1cc(cc(OCC(=O)NCCCCC[NH3+])c1)C(=O)N[C@H](C)c1ccc(F)cc1)(=O)(=O)Cc1ccccc1 | 0 | UUMRCVIXZFKZAU-OAQYLSRUSA-O | null | null | null | CC(NC(=O)c1cc(OCC(=O)NCCCCC[NH3+])cc(OS(=O)(=O)Cc2ccccc2)c1)c1ccc(F)cc1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][Ring2][=N][C@@][Ring1][=Branch1][Branch2][Ring1][Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][=Branch2][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | O=C1N(C)C(=N[C@@]1(C12CC3CC(C1)CC(C2)C3)c1ccccc1)N | 0 | BEDDENNXVBITIQ-ZYUPVANMSA-N | null | null | CHEMBL585952 | CN1C(=O)C(c2ccccc2)(C23CC4CC(CC(C4)C2)C3)N=C1N | 206,130 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][Branch1][N][Branch1][C][C][C][=N][C][C][C][C@@H1][Branch2][Ring2][#Branch1][C][C][C][=C][C][Branch2][Ring1][#Branch2][C][C@][Branch1][C][NH3+1][Branch1][C][C][C][Branch1][=C][O][C][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Ring1][=O][=C][C][... | S(=O)(=O)(N(C)c1nc2CC[C@@H](CCc3cc(C[C@]([NH3+])(C)C(OCc(c1)c2)=O)ccc3)C)C | 0 | QWDOKZPZLWNULU-MZNJEOGPSA-O | null | null | null | CC1CCc2cccc(c2)CC(C)([NH3+])C(=O)OCc2cc(nc(N(C)S(C)(=O)=O)c2)CC1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch1][=Branch1][C][C][C][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch2][C@H1][Branch1][C][O][C][NH2+1][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][R... | S(=O)(=O)(CCCCC)c1cc(ccc1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1 | 0 | FBMGVFBNGKNQCB-WTWMYVDVSA-O | null | null | null | CCCCCS(=O)(=O)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring2][=Branch2][C@][Branch2][Ring1][#C][C][C@@H1][Branch2][Ring1][=Branch2][N@H1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][C][C][N][Ring2][Ring1][Branch2][C][C][=C][C][Branch1][C][F][... | S1(=O)(=O)N([C@]2(C[C@@H]([N@H+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1C)c1cc(F)ccc1 | 0 | CVPXZTQJPHYLAQ-YADARESESA-O | null | null | null | CC(C)Oc1cccc(C[NH+]2CCC3(CC2C)CN(C)S(=O)(=O)N3c2cccc(F)c2)c1 | null |
[F][C][=C][C][Branch2][Branch1][C][N][C][Branch2][Ring1][O][C][C][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][=C][C][=C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Ring1][#Branch2][C][=Branch1][#Branch1][=N][C][Ring2][Ring1][Branch1][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring2][... | Fc1cc(N2C3(CC[NH+](CC3)Cc3ccc(NC(=O)C)cc3)C(=NC2=O)NC2CCCCC2)ccc1 | 0 | VXIOVOURIXSOTD-UHFFFAOYSA-O | null | null | null | CC(=O)Nc1ccc(C[NH+]2CCC3(CC2)C(NC2CCCCC2)=NC(=O)N3c2cccc(F)c2)cc1 | null |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch1][#Branch2][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | Fc1ncccc1-c1cc(ccc1)[C@]1(N=C(OC1)N)c1ccc(OC)cc1 | 0 | WCJQDRXUNINKDD-OAQYLSRUSA-N | null | null | CHEMBL2177315 | COc1ccc(C2(c3cccc(-c4cccnc4F)c3)COC(N)=N2)cc1 | 366,339 |
[O][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][NH1+1][=C][Branch1][C][N][C@H1][Branch1][Ring1][O][C][C][Ring1][Branch2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | O(C)c1ccc(cc1)[C@@]1([NH+]=C(N)[C@H](OC)C1)c1cc(ccc1)-c1cccnc1 | 0 | XBWQSEBJKSPBBV-FYYLOGMGSA-O | null | null | null | COc1ccc(C2(c3cccc(-c4cccnc4)c3)CC(OC)C(N)=[NH+]2)cc1 | null |
[F][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][O][C][C@H1][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][C][=C][Ring1][=Branch2][O][C][C][N][=C][Branch1][Branch1][NH1][C][=Ring1][Branch1][N] | Fc1cc(ccc1OC)[C@H](Cc1cc([N+](=O)[O-])ccc1OC)c1nc([nH]c1)N | 0 | RFLOFHKRBGKCOB-AWEZNQCLSA-N | null | null | CHEMBL522520 | COc1ccc(C(Cc2cc([N+](=O)[O-])ccc2OC)c2c[nH]c(N)n2)cc1F | 179,189 |
[O][=C][Branch2][Ring1][P][N][C@H1][Branch2][Ring1][Ring1][C@@H1][Branch1][C][O][C][C@H1][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@H1][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C] | O=C(N[C@H]([C@@H](O)C[C@H](C(=O)NCCCC)C)Cc1ccccc1)[C@H]1C[C@H](CCC1)C(NC(=O)C)(C)C | 0 | NGUMIHCAWWHVPZ-MTKOPPBXSA-N | null | null | CHEMBL1093388 | null | 215,776 |
[O][=C][Branch1][#Branch1][N][C][=Branch1][C][=NH2+1][N][C][N][C][=Branch1][=C][=C][C][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C(NC(=[NH2+])N)Cn1c(ccc1-c1ccccc1)-c1ccccc1 | 0 | WVLDNAVUCUAGDP-UHFFFAOYSA-O | null | null | null | NC(=[NH2+])NC(=O)Cn1c(-c2ccccc2)ccc1-c1ccccc1 | null |
[Br][C][=C][C][=C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C@@H1][Ring1][Branch2][O][C][=Branch1][C][=O][C@@H1][NH2+1][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][C][=C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][=N] | Brc1cc2c(S(=O)(=O)CC[C@@H]2OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)cc1 | 0 | AENVIUXFIDGFED-LLGFUMIMSA-O | null | null | null | O=C(OC1CCS(=O)(=O)c2ccc(Br)cc21)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12 | null |
[O][Branch1][#Branch2][C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][S][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][NH1][C][=C][C][=Ring1][Branch1][C][=C][Ring1][=Branch2] | O(Cc1ncccc1)c1ccc(cc1CNc1cccnc1N)-c1cc2[nH]ccc2cc1 | 0 | KMBPJSHPAXOXBT-UHFFFAOYSA-N | 11,633,167 | cid is 11633167,compound_name is N~3~-[5-(1h-Indol-6-Yl)-2-(Pyridin-2-Ylmethoxy)benzyl]pyridine-2,3-Diamine,cid_paras is 11633167,Molecular_Weight is 421.5,XLogP3 is 4.2,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 7,Exact_Mass is 421.19026037,Monoisotopic_Mass is 421.1902603... | CHEMBL220428 | null | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Rin... | Fc1cc(cc(F)c1)C[C@H](NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)[C@@H](O)C[NH2+]Cc1cc(OC)ccc1 | 0 | JEEOUWBWJFSMIP-CONSDPRKSA-O | null | null | null | CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c1 | null |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@@H1][C][C@@H1][Ring1][Ring1][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2] | O(C)c1cc(ccc1)-c1cc(ccc1)[C@@H]1C[C@@H]1C=1N=C(N)N(C)C(=O)C=1 | 0 | QECXNBWGUGUPSI-ROUUACIJSA-N | null | null | CHEMBL2169933 | null | 365,073 |
[Br][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch1][C][#N][C][O][C][=Branch1][C][=O][C@@H1][NH2+1][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][C][=C][C][=C][Ring1][=Branch2] | Brc1cc(ccc1C#N)COC(=O)[C@@H]1[NH2+]C[C@]2(C1)c1c(NC2=O)cccc1 | 0 | DJYALAFSFGHFLN-YLJYHZDGSA-O | null | null | null | N#Cc1ccc(COC(=O)C2CC3(C[NH2+]2)C(=O)Nc2ccccc23)cc1Br | null |
[Cl][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@@][Branch1][O][O][C][C][C][=Branch1][Ring2][=NH1+1][Ring1][=Branch1][N][C] | Clc1cc(ccc1)-c1cc(ccc1)[C@@]1(OCCC(=[NH+]1)N)C | 0 | DAWFJSNCVYTRMO-KRWDZBQOSA-O | null | null | null | CC1(c2cccc(-c3cccc(Cl)c3)c2)[NH+]=C(N)CCO1 | null |
[O][=C][N][Branch2][Ring1][#C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][C][Branch1][#C][N][C@@][Ring2][Ring1][=Branch2][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=N] | O=C1N(Cc2ccc(cc2)CNC(=O)Nc2ccc(cc2)C#N)C(N[C@@]1(CC(C)C)C)=N | 0 | CTKHUQYUPSHMQE-XMMPIXPASA-N | null | null | CHEMBL584963 | CC(C)CC1(C)NC(=N)N(Cc2ccc(CNC(=O)Nc3ccc(C#N)cc3)cc2)C1=O | 202,897 |
[Cl][C][=C][C][N][=C][Branch2][Ring1][#C][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C@H1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][C][N] | Clc1cc2nc(n(c2cc1)[C@H](CC(=O)NCC1CCCCC1)CC)N | 0 | UKACQFCXAAAWAE-HNNXBMFYSA-N | null | null | CHEMBL1222240 | null | 227,805 |
[O][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][#Branch2][NH1+1][=C][Branch1][C][N][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] | O(C)c1ccc(cc1)[C@@]1([NH+]=C(N)CC1)c1cc(ccc1)-c1cncnc1 | 0 | MLDNPVIFXVSEGX-OAQYLSRUSA-O | null | null | null | COc1ccc(C2(c3cccc(-c4cncnc4)c3)CCC(N)=[NH+]2)cc1 | null |
[Cl][C][=C][C][N][=C][Branch2][Ring2][=Branch2][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C@H1][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][#Branch1][C][C][N] | Clc1cc2nc(n(c2cc1)[C@H](CC(=O)NC1C2CC3CC1CC(C2)C3)CC)N | 0 | KMAKOMVKNWTGPE-AKUVNNTDSA-N | null | null | CHEMBL1222300 | null | 227,834 |
[NH1][C][=C][C][=Branch1][#Branch2][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=Branch2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N] | [nH]1c2cc(ccc2cc1)-c1cc(ccc1)CNc1cccnc1N | 0 | LPQUIIHPUGDHJK-UHFFFAOYSA-N | 11,507,920 | cid is 11507920,compound_name is N~3~-[3-(1h-Indol-6-Yl)benzyl]pyridine-2,3-Diamine,cid_paras is 11507920,Molecular_Weight is 314.4,XLogP3 is 3.7,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 4,Exact_Mass is 314.153146591,Monoisotopic_Mass is 314.153146591,Topological_Polar_Su... | CHEMBL220896 | null | null |
[Cl][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@@][N][=C][Branch1][O][O][C@@H1][Ring1][Branch1][C][C][C][C][Ring1][=Branch2][N] | Clc1cc(cnc1)-c1cc(ccc1)[C@@]12N=C(O[C@@H]1CCCC2)N | 0 | NVRCQOQFKIFZLP-SJLPKXTDSA-N | null | null | null | NC1=NC2(c3cccc(-c4cncc(Cl)c4)c3)CCCCC2O1 | null |
[O][=C][N][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C][C@@H1][Branch1][Branch1][NH2+1][C][Ring1][Branch1][C][Branch1][#C][O][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][#N][=O] | O=C1Nc2c(cccc2)[C@]12C[C@@H]([NH2+]C2)C(OCc1ccc(cc1)C#N)=O | 0 | QVGGPTMZUCXDDT-YLJYHZDGSA-O | null | null | null | N#Cc1ccc(COC(=O)C2CC3(C[NH2+]2)C(=O)Nc2ccccc23)cc1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][C][=N][C][=Branch1][Ring2][=C][Ring1][#Branch1][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N] | O=C1N(C)C(=NC(=C1)[C@H]1C[C@H]1c1ccc(cc1)-c1cc(ccc1)C)N | 0 | STUBOTPNCNDBOA-ROUUACIJSA-N | null | null | CHEMBL2169939 | null | 365,076 |
[O][=C][N][Branch1][C][C][C][Branch2][Ring1][Branch2][N][C@][Branch1][Ring2][C][Ring1][#Branch1][Branch1][C][C][C@@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N] | O=C1N(C)C(N[C@](C1)(C)[C@@H]1C[C@H]1c1ccccc1)=N | 0 | YBXYDJCRBQOXMI-ZOWXZIJZSA-N | null | null | CHEMBL3040534 | null | null |
[Br][C][=C][C][=C][Branch2][Ring2][Ring2][S][C][C][C@@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][C@@H1][NH2+1][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][C][=C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][O] | Brc1cc2c(SCC[C@@H]2OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)cc1 | 0 | OPUJSFZMYKHRTH-LLGFUMIMSA-O | null | null | null | O=C(OC1CCSc2ccc(Br)cc21)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Ring2][C][N][C][=C][C][Branch2][Ring1][Ring2][N][C][=N][C][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring1][C][C] | S(=O)(=O)(Nc1cc(Nc2ncnc(c2)-c2ccccc2)ccc1C)C | 0 | CXQRKICWSCAUGW-UHFFFAOYSA-N | null | null | CHEMBL469117 | null | null |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1] | O(C)c1cc(ccc1)-c1cc(ccc1)CCc1nc(N)ccc1 | 0 | AEVBKBAFFJKFJZ-UHFFFAOYSA-N | 11,659,487 | cid is 11659487,compound_name is 6-[2-(3'-Methoxybiphenyl-3-Yl)ethyl]pyridin-2-Amine,cid_paras is 11659487,Molecular_Weight is 304.4,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 5,Exact_Mass is 304.157563266,Monoisotopic_Mass is 304.157563266,Topological_Polar_S... | CHEMBL221170 | null | null |
[O][Branch2][Ring1][=N][C][=Branch1][C][=O][C@@H1][NH2+1][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][C][=C][C][=C][Ring1][=Branch2][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][#N] | O(C(=O)[C@@H]1[NH2+]C[C@]2(C1)c1c(NC2=O)cccc1)C1(CCCCC1)C#N | 0 | VRCMTLQTPNLTIN-DNVCBOLYSA-O | null | null | null | N#CC1(OC(=O)C2CC3(C[NH2+]2)C(=O)Nc2ccccc23)CCCCC1 | null |
[Cl][C][=C][C][N][=C][Branch2][Ring1][=C][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][N] | Clc1cc2nc(n(c2cc1)CCCC(=O)N(C)C1CCCCC1)N | 0 | UIWHCBCBZBYNDS-UHFFFAOYSA-N | null | null | CHEMBL1221977 | null | 227,750 |
[O][=C][Branch1][C][O-1][C@@H1][Branch2][Ring1][=Branch1][\NH1+1][=C][/N][C][Branch1][N][C][C][=C][\/Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C([O-])[C@@H](\[NH+]=C\1/NC(Cc2c/1cccc2)(C)C)Cc1ccccc1 | 0 | SKZOZLFDNIMQMW-KRWDZBQOSA-N | 6,947,362 | cid is 6947362,compound_name is (2S)-2-[(3,3-dimethyl-2,4-dihydroisoquinolin-1-ylidene)azaniumyl]-3-phenylpropanoate,cid_paras is 6947362,Molecular_Weight is 322.4,XLogP3 is 4.4,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 322.168127949,Monoisotopic_Mass is 32... | null | CC1(C)Cc2ccccc2C(=[NH+]C(Cc2ccccc2)C(=O)[O-])N1 | null |
[Br][C][=C][C][=C][Branch2][Ring1][O][O][C][Branch2][Ring1][C][C][C@@][Ring1][=Branch1][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | Brc1cc2c(OC(C[C@@]23N=C(N)N(C)C3=O)(C)C)cc1 | 0 | GCJNGEZDKLVQNN-CQSZACIVSA-N | null | null | CHEMBL2349610 | CN1C(=O)C2(CC(C)(C)Oc3ccc(Br)cc32)N=C1N | 382,667 |
[NH1+1][C][Branch1][#C][C][N][Branch1][#Branch1][C][C][C][N][=Ring1][=Branch1][C][=Ring1][=Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | [NH+]=1C(C=2N(CCCN=2)C=1N)(c1ccccc1)c1ccccc1 | 0 | UFWSJOVQEPTPNE-UHFFFAOYSA-O | null | null | null | NC1=[NH+]C(c2ccccc2)(c2ccccc2)C2=NCCCN21 | null |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N] | O(C)c1cc(cnc1)-c1cc(ccc1)CNc1cccnc1N | 0 | PGAWZMRRCVSRIM-UHFFFAOYSA-N | 11,500,493 | cid is 11500493,compound_name is N~3~-[3-(5-Methoxypyridin-3-Yl)benzyl]pyridine-2,3-Diamine,cid_paras is 11500493,Molecular_Weight is 306.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 5,Exact_Mass is 306.14806121,Monoisotopic_Mass is 306.14806121,Topological_Po... | CHEMBL220396 | null | null |
[S][C][C][C@@][Branch1][=Branch1][N][=C][Ring1][=Branch1][N][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | S1CC[C@@](N=C1N)(C)c1ccc(OC)cc1 | 0 | VKHSIJFRPDEMHV-LBPRGKRZSA-N | 12,402,626 | cid is 12402626,compound_name is 4-(4-Methoxyphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine,cid_paras is 12402626,Molecular_Weight is 236.34,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 236.09833431,Monoisotopic_Mass is 236.09833431,Topological_P... | CHEMBL2365642 | COc1ccc(C2(C)CCSC(N)=N2)cc1 | 382,743 |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring1][Branch1][=N][C@@][Branch1][Ring2][C][Ring1][#Branch1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N] | O=C1N(C)C(=N[C@@](C1)(CCc1ccccc1)C)N | 0 | NHJCZSSEYRWDOJ-CQSZACIVSA-N | 11,630,139 | cid is 11630139,compound_name is 2-amino-3,6-dimethyl-6-phenethyl-5,6-dihydropyrimidin-4(3H)-one,cid_paras is 11630139,Molecular_Weight is 245.32,XLogP3 is 1.1,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 245.152812238,Monoisotopic_Mass is 245.152812238,Topolo... | CHEMBL3040447 | null | null |
[O][=C][N][Branch2][Ring1][#Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][#C][N][C@@][Ring2][Ring1][Branch1][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=N] | O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(N[C@@]1(CC(C)C)C)=N | 0 | VPGRKPRUHRVZER-OAQYLSRUSA-N | null | null | CHEMBL568967 | CCCCNC(=O)NCc1ccc(CN2C(=N)NC(C)(CC(C)C)C2=O)cc1 | 202,906 |
[O][=C][N][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C@][Ring1][=Branch2][C][C@@H1][Branch1][Branch1][NH2+1][C][Ring1][Branch1][C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=O] | O=C1Nc2c(cccc2)[C@]12C[C@@H]([NH2+]C2)C(OCc1ccccc1)=O | 0 | WDDNNMQSTPFSMZ-VQIMIIECSA-O | null | null | null | O=C(OCc1ccccc1)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12 | null |
[NH1][C][=C][C][=Branch1][#Branch2][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=Branch2][C][C][C][=N][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1] | [nH]1c2cc(ccc2cc1)CCc1nc(N)ccc1 | 0 | OSHSZKRWKLQZBV-UHFFFAOYSA-N | 11,586,735 | cid is 11586735,compound_name is 6-[2-(1H-indol-6-yl)ethyl]pyridin-2-amine,cid_paras is 11586735,Molecular_Weight is 237.30,XLogP3 is 2.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 237.126597491,Monoisotopic_Mass is 237.126597491,Topological_Polar_Surface_Ar... | CHEMBL221118 | null | null |
[O][C@@H1][C][O][C][C][C@@][Ring1][=Branch1][Branch1][=Branch1][N][=C][Ring1][=Branch2][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] | O1[C@@H]2COCC[C@@]2(N=C1N)c1cc(ccc1)-c1cncnc1 | 0 | QBOAOWFKBWILHE-GDBMZVCRSA-N | null | null | null | NC1=NC2(c3cccc(-c4cncnc4)c3)CCOCC2O1 | null |
[NH1+1][C@][Branch1][P][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | [NH+]=1[C@](N=C(c2ccccc2)C=1N)(C)c1cc(ccc1)-c1cccnc1 | 0 | QCKWDUXMUOHHDA-OAQYLSRUSA-O | null | null | null | CC1(c2cccc(-c3cccnc3)c2)N=C(c2ccccc2)C(N)=[NH+]1 | null |
[N][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][N] | n1cccc(NCc2cc(ccc2)-c2cccnc2)c1N | 0 | NQSBHBFOOVYRNM-UHFFFAOYSA-N | 11,701,820 | cid is 11701820,compound_name is N~3~-(3-Pyridin-3-Ylbenzyl)pyridine-2,3-Diamine,cid_paras is 11701820,Molecular_Weight is 276.34,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 276.137496527,Monoisotopic_Mass is 276.137496527,Topological_Polar_Surf... | CHEMBL220346 | null | null |
[O][C][C][C][Branch2][Ring1][=C][O][C][=Branch1][C][=O][C@@H1][NH2+1][C][C@][Branch1][Ring2][C][Ring1][Branch1][C][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][C][=C][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][#Branch1] | O1CCC(OC(=O)[C@@H]2[NH2+]C[C@]3(C2)c2c(NC3=O)cccc2)CC1 | 0 | HIOAPSYSJQPIRC-RHSMWYFYSA-O | null | null | null | O=C(OC1CCOCC1)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12 | null |
[O][=C][N][C][=Branch2][Ring1][#Branch1][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=C][C][NH1][C][=C][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][N] | O=C1NC(=NC(=C1)CCc1cc2[nH]ccc2cc1)N | 0 | VRAZIAJSKFRSIP-UHFFFAOYSA-N | null | null | CHEMBL236777 | null | null |
[Cl][C][=C][C][=Branch1][O][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][C][S][C][=Branch1][C][=NH2+1][N] | Clc1cc(ccc1OCCCC)CSC(=[NH2+])N | 0 | IONZMLSFEITLRK-UHFFFAOYSA-O | null | null | null | CCCCOc1ccc(CSC(N)=[NH2+])cc1Cl | null |
[O][C][=C][C][=C][Ring1][Branch1][C][N@H1+1][Branch2][Ring1][#Branch1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C] | o1cccc1C[N@H+](Cc1cc(ccc1)CCc1cccnc1N)C | 0 | PGBSGPMEMSPFFE-UHFFFAOYSA-O | null | null | null | C[NH+](Cc1cccc(CCc2cccnc2N)c1)Cc1ccco1 | null |
[N][=C][C][=C][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=C][N] | n1cccc(NCc2ccccc2)c1N | 0 | MUKAGFLFIMVSQN-UHFFFAOYSA-N | 10,397,869 | cid is 10397869,compound_name is N~3~-Benzylpyridine-2,3-Diamine,cid_paras is 10397869,Molecular_Weight is 199.25,XLogP3 is 2,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 199.110947427,Monoisotopic_Mass is 199.110947427,Topological_Polar_Surface_Area is 50.9,"... | CHEMBL435747 | null | null |
[Cl][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C@][Branch1][=Branch1][N][C][Ring1][=Branch1][=N][Branch1][#Branch1][C][C][Branch1][C][C][C][C] | Clc1cc(ccc1)CN1C(=O)[C@](NC1=N)(CC(C)C)C | 0 | SMHLWQCDIJPLEC-OAHLLOKOSA-N | null | null | CHEMBL566306 | CC(C)CC1(C)NC(=N)N(Cc2cccc(Cl)c2)C1=O | null |
[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][C][NH2+1][C][C][Ring1][=Branch1] | Fc1ccc(cc1)CC1CC[NH2+]CC1 | 0 | JLAKCHGEEBPDQI-UHFFFAOYSA-O | null | null | null | Fc1ccc(CC2CC[NH2+]CC2)cc1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring1][Branch1][=N][C][=Branch1][Ring2][=C][Ring1][#Branch1][C@H1][C][C@H1][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | O=C1N(C)C(=NC(=C1)[C@H]1C[C@H]1c1ccccc1)N | 0 | VTVXXFGROBMFAL-QWRGUYRKSA-N | null | null | CHEMBL2169926 | null | null |
[Cl][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][N][C][Ring1][=Branch1][=N][Branch1][C][C][C] | Clc1cc(ccc1)CN1C(=O)C(NC1=N)(C)C | 0 | NFQQEWLVDJRZJJ-UHFFFAOYSA-N | null | null | CHEMBL572367 | null | null |
[Cl][C][=C][C][N][=C][Branch1][#C][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][O][N] | Clc1cc2nc(n(c2cc1)CCCO)N | 0 | NSMVCZCLMLZSOB-UHFFFAOYSA-N | null | null | CHEMBL1221922 | null | 227,735 |
[N][=C][C][=Branch1][S][=N][C][Branch1][C][N][=C][Ring1][#Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Ring1][#C] | n1c2c(nc(N)c1N1CCCC1)cccc2 | 0 | LWWDIFFPFOZSSB-UHFFFAOYSA-N | null | null | CHEMBL1232596 | null | 228,874 |
[Cl][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N] | Clc1cc(ccc1)CCc1cccnc1N | 0 | XJCJGDOLNLEZIY-UHFFFAOYSA-N | null | null | CHEMBL575232 | null | 202,949 |
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