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][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][N][=C][Branch1][Branch1][O][C][C][O][C][=C][Ring1][O][C][=Branch1][Branch1][=C][C][=Ring1][P][C][=C][C][=C][Branch1][#Branch1][O][C][C][C][C][C][C][=C][Ring1][N] | Clc1ccccc1-c1n(Cc2nc(N)c(OCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1 | 0 | PDJLJWDUNPWSBA-UHFFFAOYSA-N | 11,504,350 | cid is 11504350,compound_name is 2-(2-amino-6-((2-(2-chlorophenyl)-5-(4-(pentyloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-3-yloxy)ethanol,cid_paras is 11504350,Molecular_Weight is 506.0,XLogP3 is 5.9,Hydrogen_Bond_Donor_Count is 2,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 12,Exact_Mass is 505.2132196,Mon... | CHEMBL1093807 | null | 217,638 |
[S][C][=C][Branch1][Branch1][N][=C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][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][C][C][C][Ring2][Ring1][Branch2] | s1cc(nc1)-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 0 | WWYQZCKTIDDNOQ-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3cscn3)c2)CCCCC1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Branch1][Branch2][N][N][=C][C][=C][Ring1][Branch1][=C][C][=C][Ring1][O] | Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCOCC1)c1cc(-n2nccc2)ccc1 | 0 | UDAQMKVSZXLZGC-LOSJGSFVSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-n3cccn3)c2)CCOCC1 | null |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C@@H1][Branch1][Ring1][C][C][C] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C[C@@H](CC)C | 0 | QAQMQLZJRPSYPZ-JLCFBVMHSA-N | null | null | null | CCC(C)Cc1cccc(C2(c3ccc(OC(F)F)cc3)N=C(N)N(C)C2=O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Branch2][C][=C][C][=Branch1][P][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][=Branch1][=N][\O][C][C][=C][/C][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]... | S1(=O)(=O)N(CCCC1)c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1 | 0 | AHHZRVFNARGXOU-IDSMPRAMSA-O | null | null | null | C=CCON=C(C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(N2CCCCS2(=O)=O)c1 | null |
[O][C][=C][Branch1][P][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][#Branch1][Branch1][C][C][C] | O1c2c(cc(cc2)-c2cccnc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 | IVIUBEQESHCKKY-UHFFFAOYSA-N | null | null | CHEMBL2349501 | null | 382,600 |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Branch2][C][=C][C][=Branch1][O][=C][C][Branch1][Ring2][N][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1] | S1(=O)(=O)N(CCCC1)c1cc(cc(NCC)c1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1 | 0 | AMVDNFIQANYLEW-UHFFFAOYSA-O | null | null | null | CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc(N2CCCCS2(=O)=O)c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][O][C][C][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(=O)CC1)c1cc(ccc1)C(C)(C)C | 0 | KINUYGKZQPWLLK-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(=O)CC1 | null |
[O][Branch1][C][C][C][=C][C][=C][Branch1][N][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | O(C)c1ccc(cc1C1CCCC1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 0 | LBTDLQNIKCPSHI-UHFFFAOYSA-N | 11,553,983 | cid is 11553983,compound_name is 2-amino-4-(3-cyclopentyl-4-methoxyphenyl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 11553983,Molecular_Weight is 440.5,XLogP3 is 4.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 440.22122615,Monoiso... | CHEMBL565790 | null | 206,086 |
[O][C][C][C][=C][C][=Branch1][Branch2][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | O1CCc2cc(ccc12)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 0 | VACMQJOAIDVTHB-UHFFFAOYSA-N | 11,668,120 | cid is 11668120,compound_name is 2-amino-4-(2,3-dihydrobenzofuran-5-yl)-1-methyl-4-(3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 11668120,Molecular_Weight is 384.4,XLogP3 is 2.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 384.15862589,Monoisotop... | CHEMBL566414 | null | 206,092 |
[O][C][Branch2][Ring2][=Branch2][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C] | OC(C(NC(=O)C(NC(=O)C(NC(=O)C)CC(C)C)C)CC(C)C)CC(C(=O)NCCCC)C | 0 | YBUAWZQWIXYUFU-UHFFFAOYSA-N | null | null | null | CCCCNC(=O)C(C)CC(O)C(CC(C)C)NC(=O)C(C)NC(=O)C(CC(C)C)NC(C)=O | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][=C][O][C][=Ring1][Branch1] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)-c1ccoc1 | 0 | RYYWVRRAUVZHKS-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(-c3ccoc3)c2)CCCCC1 | null |
[F][C][=C][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][O][C][C][F][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | Fc1ccc(cc1OCCF)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 0 | GAFZVIRMFXBSMI-LJQANCHMSA-N | null | null | CHEMBL1270028 | null | 232,274 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring1][N][Branch1][Ring2][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][C][C][C][=C][Branch1][Branch1][C][=C][Ring1][S][C][#N][C][Branch1][... | Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)N(CCCC)C)cc(cc2)C#N)C(O)C[NH2+]Cc1cc(OC)ccc1 | 0 | MGPPJHFOXBDBRG-UHFFFAOYSA-O | null | null | null | CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccc(C#N)cc21 | null |
[F][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][N][Branch1][Branch1][N][=C][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F] | Fc1ccc(cc1-c1cncnc1)C1(N=C(N)N(C)C1=O)c1cn(nc1)CC(F)(F)F | 0 | FCWFCMGXLUBIQD-UHFFFAOYSA-N | 15,950,085 | cid is 15950085,compound_name is 2-Amino-5-(4-fluoro-3-pyrimidin-5-ylphenyl)-3-methyl-5-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]imidazol-4-one,cid_paras is 15950085,Molecular_Weight is 433.4,XLogP3 is 1.4,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 9,Rotatable_Bond_Count is 4,Exact_Mass is 433.12742078... | CHEMBL1824136 | null | 333,979 |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#C][NH1][C][=C][Ring1][Branch1][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=C][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Bra... | S1(=O)(=O)CC(Cc2cc3c([nH]cc3CC(F)(F)F)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 | OXBSBQCQNMHCTP-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc4[nH]cc(CC(F)(F)F)c4c3)C2O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][C][O][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][=Branch2][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][... | S1(=O)(=O)CC(Cc2cc(O)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 | ULUXWXNJGWECOH-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(O)c(N)c(F)c3)C2O)c1 | null |
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch2][C][Branch2][Ring1][Ring1][O][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][Ring2][=N][Ring1][#Branch2][N][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][Ring1] | Clc1ccc(nc1)C(=O)Nc1cc(C2(Oc3c(cccc3)C(=N2)N)C)c(F)cc1 | 0 | VPRIEZAAWFVLOJ-UHFFFAOYSA-N | null | null | CHEMBL2403775 | null | 389,369 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][C][C][C][C][C][Branch1][C][NH3+1][C][C][Branch1][C][O][C][NH2+1... | Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C(=O)N(CCC)CCC)C([NH3+])C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 0 | HENCXFZEUKJRBP-UHFFFAOYSA-P | null | null | null | CCCN(CCC)C(=O)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(C(C)[NH3+])c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][C][N][Branch1][C][C][C][=C][C][=Branch2][Branch1][Ring1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][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][Branch2][C][C][=C][C][Br... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C(=O)C)C | 0 | MVNBIYWBFZDBIH-NSOVKSMOSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=O)cc(N(C)S(C)(=O)=O)c2)c1 | null |
[F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N][=C][Ring1][Branch2][N][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccncc1 | 0 | JTYGZAPMRYLRCN-UHFFFAOYSA-N | null | null | CHEMBL2177309 | null | 366,333 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][S][N][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][=C][C][=Branch1][C... | S(=O)(=O)(N(c1ccccc1OC)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)C | 0 | LWYYRFSTHDYJTQ-UHFFFAOYSA-O | null | null | null | COc1ccccc1N(c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C(C)C(=O)NC2CCCCC2)c1)S(C)(=O)=O | null |
[O][C][=C][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][#C][C][C][Branch1][=N][N][=C][Branch1][C][C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][C][C][Ring1][Ring1] | Oc1ccc(cc1-c1nccc(c1)C#CC)C1(N=C(C)C(=N1)N)C1CC1 | 0 | FXVJITQJGQEANW-UHFFFAOYSA-N | null | null | CHEMBL2180015 | null | 367,683 |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][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] | Fc1ncccc1-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 0 | DHZIIPKFSBNMSF-UHFFFAOYSA-N | null | null | CHEMBL2349507 | null | 382,606 |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch2][Ring1][C][NH1+1][=C][Branch1][=N][N][C][Ring1][Branch1][=N][C][C][C][C][C][Ring1][Branch2][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O] | Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCCCC2)N)c1ccc(OC(F)(F)F)cc1 | 0 | UFMYOISPMQWRNH-RUZDIDTESA-O | null | null | null | NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cccnc3F)c2)C2=NCCCCCN21 | null |
[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][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Branch1][Branch1][C][=C][Ring1][N][C] | O(C)c1ccc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(-c2cccnc2)c(cc1)C | 0 | AIBQLQGSZCUSCL-UHFFFAOYSA-N | 11,538,592 | cid is 11538592,compound_name is 2-amino-4-(4-methoxy-3-methylphenyl)-1-methyl-4-(4-methyl-3-(pyridin-3-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 11538592,Molecular_Weight is 400.5,XLogP3 is 3.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 4,Exact_Mass is 400.18992602,Mon... | CHEMBL565995 | null | 206,087 |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][C][=N][C][Ring1][=Branch1][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][N] | O=C1N(C)C(=NC1(c1cc(ccc1)-c1ccccc1)c1ccncc1)N | 0 | RDWGKVFCNRXSNW-UHFFFAOYSA-N | 15,951,416 | cid is 15951416,compound_name is 2-amino-4-(biphenyl-3-yl)-1-methyl-4-(pyridin-4-yl)-1H-imidazol-5(4H)-one,cid_paras is 15951416,Molecular_Weight is 342.4,XLogP3 is 2.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 342.14806121,Monoisotopic_Mass is 342.14806121... | CHEMBL598876 | null | 210,809 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(CC)(C)C | 0 | HYRLUFRAIZNHCE-UHFFFAOYSA-O | null | null | null | CCC(C)(C)c1cccc(C2([NH2+]CC(O)C(Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch2][C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][=C][Ring1][N][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][... | S1(=O)(=O)CC(Cc2cc(OC(F)(F)F)c(N)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 | WXCDYKNOGRLTKM-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(N)c(OC(F)(F)F)c3)C2O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][C][C][=C][C][Branch1][Ring2][C][C][C][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][O][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ri... | S1(=O)(=O)CC(Cc2cc(CCC)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 | YLUTXNNOPWYZFR-UHFFFAOYSA-O | null | null | null | CCCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)(C)C)c3)C2O)cc(F)c1N | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][N][C][C][=C][C][Branch1][O][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][=C][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch... | S1(=O)(=O)CC(Cc2cc(CCC(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 | ZQEYWHUMECPRLK-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(CCC(F)(F)F)c3)C2O)c1 | null |
[Cl][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][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] | Clc1cc(ccc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1 | 0 | NKHRLQPRZCHQJE-UHFFFAOYSA-N | null | null | CHEMBL2177325 | null | 366,350 |
[S][C][=C][Branch2][Ring2][#C][C][=C][Ring1][Branch1][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][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][C][C][C][Ring2][Ring1][Branch2][C][C][Branch1][C][C][Branch1][C][C][C] | s1cc(cc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1)CC(C)(C)C | 0 | BCXQPMIEEJGADO-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(CC(C)(C)C)cs2)CCCCC1 | null |
[F][C][Branch1][C][F][Branch1][C][F][C][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][S][N][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] | FC(F)(F)c1nccc(c1)C1(N=C(N)c2c1cccc2)c1cc(ccc1)-c1cncnc1 | 0 | JLXRYBDDOAPKHW-UHFFFAOYSA-N | null | null | CHEMBL2177308 | null | 366,332 |
[F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N][=C][Ring1][Branch2][N][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] | Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1 | 0 | SMSWJWMOZMPDKT-UHFFFAOYSA-N | null | null | CHEMBL2177916 | null | 366,658 |
[F][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][N][=C][Ring1][Branch2][N][Branch2][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][N][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cc(F)cnc1)c1ccncc1 | 0 | HLWMPHXAKRXVIS-UHFFFAOYSA-N | null | null | CHEMBL2177905 | null | 366,647 |
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][#C][C][Branch1][O][N][=C][Branch1][=Branch1][O][C][C][Ring1][=Branch1][N][C][=C][Branch1][C][F][C][=C][Ring1][#C] | Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(OCC2)N)C)c(F)cc1 | 0 | HIFMUVLULGJLTJ-UHFFFAOYSA-N | null | null | null | CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)CCOC(N)=N1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][O][N][=C][Branch1][Ring2][C][=Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1onc(c1)CC(C)(C)C | 0 | DDSJVMZLEUXJNA-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(CC(C)(C)C)no2)CCCCC1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][N][C][C][C][Branch1][Ring1][O][C][C][C][Ring1][Branch2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(OC)CC1)c1cc(ccc1)C(C)(C)C | 0 | RLUCPTDCKJOILG-UHFFFAOYSA-O | null | null | null | COC1CCC([NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(C)=O)(c2cccc(C(C)(C)C)c2)CC1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][#Branch1][Branch1][N][Branch1][C][C][C][=C][C][=Branch2][Branch1][#Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#Branch2][C][Branch1][C][O][C][C][Branch1][Ring1][O][C][C][O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ri... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccc(OC)cc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 | DAHXZLFDWYWHRO-UHFFFAOYSA-N | null | null | null | COc1ccc(COCC(CC(O)C(COc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)NC(C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)OC)cc1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][#Branch1][=N][C@][Ring1][=Branch1][Branch1][#C][C][=C][C][=Branch1][=Branch2][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][N] | O=C1N(C)C(=N[C@]1(c1cc(nc(c1)C)C)c1cc(ccc1)-c1cncnc1)N | 0 | AZEJJBDMXZISKY-NRFANRHFSA-N | 15,950,662 | cid is 15950662,compound_name is rac-2-amino-4-(2,6-dimethylpyridin-4-yl)-1-methyl-4-(3-(pyrimidin-5-yl)phenyl)-1H-imidazol-5(4H)-one,cid_paras is 15950662,Molecular_Weight is 372.4,XLogP3 is 1.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 3,Exact_Mass is 372.16985928,Monois... | CHEMBL597062 | Cc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(C)n1 | 210,842 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C(C)(C)C | 0 | PJNDAZQEJOLDIW-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CC1 | null |
[S][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][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] | s1cc(cc1C)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1 | 0 | UDYLXYFIJLPZAV-UHFFFAOYSA-N | null | null | CHEMBL1824347 | null | 334,055 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][N][C][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][Branch1][Ring1][C][C][C][C][Ring1][=N][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][... | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(NC(=O)C)(C(CC)C)C1=O)CCc1ccccc1)[C@H](O)[C@H]1[NH2+]Cc2c(C1)cccc2OC | 0 | PBXQNTXVQOUXNO-DIYYBOEOSA-O | null | null | null | CCC(C)C1(NC(C)=O)CCN(C(CCc2ccccc2)C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2Cc3cccc(OC)c3C[NH2+]2)C1=O | null |
[Br][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2][O] | Brc1cc(ccc1N)CC1CS(=O)(=O)CC([NH2+]Cc2cc(ccc2)C(C)(C)C)C1O | 0 | BKXQIIZJPNDNCG-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3ccc(N)c(Br)c3)C2O)c1 | null |
[O][C][=N][C][=C][Branch2][Branch1][Ring2][C][=C][Ring1][=Branch1][C][Branch2][Ring2][C][NH2+1][C][C][Branch1][C][O][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][=C][C][O][C][O][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][Ring2][Ring1][#C][C][C][C][Ring1][Ring2][C][C][Branch1][C][C][Branch1][C... | O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)C(C)C)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C | 0 | NJCPSTDAZOLOFF-UHFFFAOYSA-O | null | null | null | CC(C)C(=O)NC(Cc1ccc2c(c1)OCO2)C(O)C[NH2+]C1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21 | null |
[F][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][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] | Fc1cc(cnc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1 | 0 | VXJSSKWZJQSEGW-UHFFFAOYSA-N | null | null | CHEMBL2349606 | null | 382,663 |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][Ring1][C][=C][Branch1][=Branch1][C][C][C][Ring1][=Branch2][C][Branch1][Ring2][N][C][C][=C][C][=Branch1][Ring2][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1]... | S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C | 0 | HALKXQJKSWVOGT-UHFFFAOYSA-O | null | null | null | CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)cc2c1CCCS(=O)(=O)N2C | null |
[O][Branch1][C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][#N][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | O(C)c1ccc(cc1C#N)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1 | 0 | OHTIBTGUVJBMTO-UHFFFAOYSA-N | 11,639,859 | cid is 11639859,compound_name is 5-(2-amino-1-methyl-5-oxo-4-(3-(pyridin-3-yl)phenyl)-4,5-dihydro-1H-imidazol-4-yl)-2-methoxybenzonitrile,cid_paras is 11639859,Molecular_Weight is 397.4,XLogP3 is 2.2,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 4,Exact_Mass is 397.15387487,Mo... | CHEMBL568114 | null | 206,136 |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][Branch2][=N][C@][Ring1][=Branch1][Branch1][S][C][=C][C][=Branch1][=Branch2][=N][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][N] | O=C1N(C)C(=N[C@]1(c1cc(nc(c1)C)CC)c1cc(ccc1)-c1cncnc1)N | 0 | YWXKDGOOFUZNNG-QFIPXVFZSA-N | null | null | CHEMBL603664 | CCc1cc(C2(c3cccc(-c4cncnc4)c3)N=C(N)N(C)C2=O)cc(C)n1 | 210,843 |
[O][C][Branch2][Ring2][=C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][C][C][Branch1][=Branch1][C][C][C][Ring1][=Branch1][C][Branch1][O][N][Branch1][#Branch1][C][=Branch1][C][=O][C][C][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1... | OC(C(NC(=O)C1CC(CCC1)C(N(C(=O)CC)C)(C)C)Cc1ccccc1)C[NH2+]Cc1cc(ccc1)C(C)C | 0 | LVGZIFOZGQDLRO-UHFFFAOYSA-O | null | null | null | CCC(=O)N(C)C(C)(C)C1CCCC(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(C)C)c2)C1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][C][C][=C][C][Branch1][Branch1][C][C][C][C][=C][Branch1][C][O][C][=C][Ring1][O][C][Branch1][C][O][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][S] | S1(=O)(=O)CC(Cc2cc(CCCC)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | 0 | COSNLASPZRJXQX-UHFFFAOYSA-O | null | null | null | CCCCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)ccc1O | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][=Branch2][C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][=N][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Br... | S1(=O)(=O)CC(Cc2cc(-c3ccoc3)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 | OVECGFUVEQTVAK-UHFFFAOYSA-O | null | null | null | CC(C)(C)c1cccc(C[NH2+]C2CS(=O)(=O)CC(Cc3cc(F)c(N)c(-c4ccoc4)c3)C2O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][Branch1][N][Branch1][C][C][C][=C][C][=Branch1][P][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][=Branch1][=N][\O][C][C][=C][/C][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]... | S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N\OCC=C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C | 0 | CALKIYRQFCXOGT-MGGBLGFTSA-O | null | null | null | C=CCON=C(C)c1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)cc(N(C)S(C)(=O)=O)c1 | null |
[O][C][=C][Branch1][P][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring2][Ring1][#Branch1][Branch1][C][C][C] | O1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 | QVGLQSOIBUMPNK-UHFFFAOYSA-N | null | null | CHEMBL2349607 | null | 382,664 |
[Cl][C][=C][N][Branch2][Ring2][#Branch2][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring1][C][Branch1][#C][N][=C][Branch1][#Branch2][O][C][C][Ring1][=Branch1][Branch1][C][F][F][N][C][=C][Branch1][C][F][C][=C][Ring1][P][C] | Clc1cn(nc1C(=O)Nc1cc(C2(N=C(OCC2(F)F)N)C)c(F)cc1)C | 0 | YAOLSFUTRVAXLB-UHFFFAOYSA-N | null | null | null | Cn1cc(Cl)c(C(=O)Nc2ccc(F)c(C3(C)N=C(N)OCC3(F)F)c2)n1 | null |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][S][NH1+1][=C][Branch1][O][N][C][Ring1][Branch1][=N][C][C][C][Ring1][=Branch1][N][C][=C][C][O][C][O][C][=Ring1][Branch1][C][=C][Ring1][=Branch2] | Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc2OCOc2cc1 | 0 | KRRNBJQBFJHWFJ-UHFFFAOYSA-O | 143,168,781 | Complexity is 790.0,Compound_Is_Canonicalized is Yes,Covalently_Bonded_Unit_Count is 1,Defined_Atom_Stereocenter_Count is 0,Defined_Bond_Stereocenter_Count is 0,Exact_Mass is 430.16792809,Formal_Charge is 1,Heavy_Atom_Count is 32,Hydrogen_Bond_Acceptor_Count is 5,Hydrogen_Bond_Donor_Count is 2,Isotope_Atom_Count is 0,M... | null | NC1=[NH+]C(c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCO3)C2=NCCCN21 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][B... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(c1)C(=O)C)C(C)(C)C | 0 | WSTPAMKJZDFYIN-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C(C)=O)cc(C(C)(C)C)c2)CCCCC1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][C][=C][C][=Branch2][Ring1][Branch2][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring2][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][C][C][C][Branch1][C][F][Branch1][C][F]... | Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C(F)(F)F)C(O)C[NH2+]Cc1cc(OC)ccc1 | 0 | NNLBLBAESXNJNX-UHFFFAOYSA-O | null | null | null | CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cc(C(F)(F)F)ccc21 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][C][Branch1][C][O][C][NH2+1][C][C][Branch1][Branch1][O][C][C][C][C][Ring1][=Branch2] | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)C)C(O)C1[NH2+]CC(OCCC)C1 | 0 | IBXXTGWKFIXDPT-UHFFFAOYSA-O | null | null | null | CCCOC1C[NH2+]C(C(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(C(C)C)C2=O)C1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C(C#N)(C)C | 0 | HDLQUIILQOTKOY-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C#N)c2)CCCCC1 | null |
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Ring1][C][C][=N][C][Branch1][C][N][=C][Branch1][Branch1][N][C][C][O][C][=C][Ring1][O][C][=Branch1][Branch1][=C][C][=Ring1][P][C][=C][C][=C][Branch1][#Branch1][O][C][C][C][C][C][C][=C][Ring1][N] | Clc1ccccc1-c1n(Cc2nc(N)c(NCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1 | 0 | JUOGTZUVNDFPCE-UHFFFAOYSA-N | 11,684,817 | cid is 11684817,compound_name is 2-(2-amino-6-((2-(2-chlorophenyl)-5-(4-(pentyloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-3-ylamino)ethanol,cid_paras is 11684817,Molecular_Weight is 505.0,XLogP3 is 5.9,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 12,Exact_Mass is 504.2292040,M... | CHEMBL1089186 | null | 217,639 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(O)c1)C(C)(C)C | 0 | ACFCAAGMGYDSTG-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(O)cc(C(C)(C)C)c2)CCCCC1 | null |
[F][C][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1ccccc1 | 0 | KODRKDOVQWYORQ-KRWDZBQOSA-N | null | null | CHEMBL1271343 | null | 232,935 |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][Branch1][S][N][C][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][Branch2][=O][C][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2] | Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(C(C)C)C1=O)C)C(O)C[NH2+]Cc1cc(OC)ccc1 | 0 | UQKUYECLNCZEAK-UHFFFAOYSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)C(C)N2CCC(C(C)C)C2=O)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][Branch1][=N][N][=C][Branch1][C][C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)c1ccncc1 | 0 | JGYNJPZQUBJSBG-UHFFFAOYSA-N | null | null | CHEMBL2180023 | null | 367,690 |
[Cl][C][=C][C][C][C][Branch2][Ring2][#C][N][=C][Branch2][Ring1][P][N][C][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(N=C(NC(Cc3ccccc3)C=3NC(=O)c4c(N=3)ccnc4)c2cc1)(C)C | 0 | DQYKHJYAOKSEPD-UHFFFAOYSA-N | null | null | null | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2nc3ccncc3c(=O)[nH]2)=N1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][=Branch2][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][Ring2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][/C][=Branch1][=Branch2][=N][\O][C][C][Branch1][C][C][C][/C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C@@H1][Branch1][C][O][C][NH2+1][C][C][=C][C]... | S(=O)(=O)(N(C)c1cc(cc(c1)/C(=N\OCC(C)C)/C)C(=O)N[C@H]([C@@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1cc(F)cc(F)c1)C | 0 | QLDYDHDTENAFAF-DHPKAQQTSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cc(C(C)=NOCC(C)C)cc(N(C)S(C)(=O)=O)c2)c1 | null |
[Br][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][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][C][C][C][Ring2][Ring1][Branch2] | Brc1cc(cc(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 0 | DERLAZDOEXCWNL-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(Br)cc(C(C)(C)C)c2)CCCCC1 | null |
[F][C][C][Branch2][Branch1][Ring1][NH2+1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][=C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][C][O][C][=C][C][Branch1][Branch1][C][Ring2][Ring1][Ring1][=C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1][C][O][C][C][=C][C][=Branch1][=Branch1][=C][C]... | FCC([NH2+]CC(O)C1NC(=O)c2cc(cc(NCCCCOc3cc(C1)ccc3)c2)COC)c1cc(ccc1)C(C)(C)C | 0 | DDKJURVNAYNPKH-UHFFFAOYSA-O | null | null | null | COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C(CF)c1cccc(C(C)(C)C)c1)Cc1cccc(c1)OCCCCN2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][#C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][=C][C][=Branc... | S(=O)(=O)(N(Cc1ccccc1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)C | 0 | YLWBAAGWRILMKX-UHFFFAOYSA-O | null | null | null | CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(Cc2ccccc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][O][C][C][C][Ring1][Branch1] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1OCCC1 | 0 | ABEHCBWGIABROV-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCO3)c2)CCCCC1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(cc(c1)C)C(C)(C)C | 0 | HEICSRXXBMZPII-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(C)cc(C(C)(C)C)c2)CCCCC1 | null |
[S][C][Branch1][C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][C][C][C][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] | s1c(C)c(cc1CC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cncnc1 | 0 | VLFTWHOZHAMTTE-UHFFFAOYSA-N | null | null | CHEMBL1824350 | null | 334,058 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][O][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][\C][=C][\C][O][C][C][Branch1][#Branch1][N][C][Ring2][Ring1][C][=O][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][... | S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NCCC\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C | 0 | PDQRIFLZLJPPAY-SOFGYWHQSA-O | null | null | null | CC(C)c1cccc(C[NH2+]CC(O)C2COCC=CCCCNC(=O)c3cc(cc(N(C)S(C)(=O)=O)c3)C(=O)N2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Branch1][=Branch1][C][=C][Branch1][=Branch1][C][C][C][Ring1][=Branch2][C][Branch1][Ring2][N][C][C][=C][C][=Branch1][Ring2][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][C][O][C][C][R... | S1(=O)(=O)N(c2c(CCC1)c(NCC)cc(c2)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCOCC1)C | 0 | KTXBXDPQEZZPTQ-UHFFFAOYSA-O | null | null | null | CCNc1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CCOCC2)cc2c1CCCS(=O)(=O)N2C | null |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch1][S][NH1+1][=C][Branch1][O][N][C][Ring1][Branch1][=N][C][C][C][Ring1][=Branch1][N][C][=C][C][O][C][C][O][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2] | Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1cc2OCCOc2cc1 | 0 | WDVQMWDSGDTYIB-VWLOTQADSA-O | null | null | null | NC1=[NH+]C(c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCCO3)C2=NCCCN21 | null |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch2][Ring1][Branch1][NH1+1][=C][Branch1][S][N][C][C][Branch1][#Branch1][N][=C][Ring1][Branch2][Ring1][Branch1][Branch1][C][C][C][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][R... | Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2CC(N=C12)(C)C)N)c1ccc(OC(F)(F)F)cc1 | 0 | TVENQKPJIUJCEH-XMMPIXPASA-O | null | null | null | CC1(C)CN2C(=N1)C(c1ccc(OC(F)(F)F)cc1)(c1cccc(-c3cccnc3F)c1)[NH+]=C2N | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][Ring1][N][Branch2][Branch1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C]... | S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccc(cc1)C#N)C | 0 | OUJNBZOVRLESMB-UHFFFAOYSA-O | null | null | null | CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(N(c2ccc(C#N)cc2)S(C)(=O)=O)c1)C(=O)NC1CCCCC1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][C][=C][Branch1][S][N][Branch1][Ring2][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][Ring1][#C][C][Branch1][C][O][C][NH2+1][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][... | Fc1cc(cc(F)c1)CC(NC(=O)c1c2c(n(c1)C(=O)NCCCC)cccc2)C(O)C[NH2+]Cc1cc(OC)ccc1 | 0 | VSNQZNYUIAEPDM-UHFFFAOYSA-O | null | null | null | CCCCNC(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][C][C][C][=C][C][Branch1][Ring2][C][C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][C][Branch1][C][O][C][Branch2][Ring1][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][#C] | S1(=O)(=O)CC(Cc2cc(CCC)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1 | 0 | HAEKBOJDTPQZDQ-UHFFFAOYSA-O | null | null | null | CCCc1cc(CC2CS(=O)(=O)CC([NH2+]Cc3cccc(C(C)C)c3)C2O)ccc1O | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][C][C][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C(C)(C)c1cc(ccc1)C(C)(C)C | 0 | LDGMEHDJYJLXOB-XZOQPEGZSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C(C)(C)c1cccc(C(C)(C)C)c1 | null |
[F][C][Branch1][C][F][Branch1][C][F][C][C][O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | FC(F)(F)CCOc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 0 | QLEGEHLCGYEGPB-HXUWFJFHSA-N | null | null | CHEMBL1270136 | null | 232,323 |
[F][C][Branch1][C][F][O][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C@][Branch1][=C][N][=C][Branch1][C][N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | FC(F)Oc1cc(ccc1)[C@]1(N=C(N)N(C)C1=O)c1ccc(OC(F)F)cc1 | 0 | GUZQFYDEDMEBAJ-GOSISDBHSA-N | null | null | CHEMBL1270241 | null | 232,381 |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Ring1][C][C][=C][C][=C][Branch1][Branch2][NH1][C][=C][Ring1][Branch1][C][C][C][=C][Ring1][O][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][... | S1(=O)(=O)CC(Cc2cc3c([nH]cc3CC)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 | OJIHHERXQFICND-UHFFFAOYSA-O | null | null | null | CCc1c[nH]c2ccc(CC3CS(=O)(=O)CC([NH2+]Cc4cccc(C(C)(C)C)c4)C3O)cc12 | null |
[F][C][Branch1][C][F][Branch1][C][F][O][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C@@][Branch1][S][NH1+1][=C][Branch1][O][N][C][Ring1][Branch1][=N][C][C][C][Ring1][=Branch1][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][Ring1][Ring1] | FC(F)(F)Oc1ccc(cc1)[C@@]1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)CCC1CC1 | 0 | HAEYOFDFQFNGQU-HSZRJFAPSA-O | null | null | null | NC1=[NH+]C(c2ccc(OC(F)(F)F)cc2)(c2cccc(CCC3CC3)c2)C2=NCCCN21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch1][C][C][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][Branch1][=Branch1][C][C][Ring2][Ring1][Branch2][C][=C][C][=Branch1][=Branch1][=C][C][=C][... | S(=O)(=O)(C)C1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C | 0 | IPTSIAGFGHQUFM-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(S(C)(=O)=O)CC1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][=N][C][C][C][Branch1][Ring2][N][C][=O][C][C][Ring1][=Branch2][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C]... | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(NC=O)CC1)c1cc(ccc1)C(C)(C)C | 0 | DGKMELFQHSLJIP-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC(NC=O)CC1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring1][P][=N][C@][Ring1][=Branch1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Ring1][N][N] | O=C1N(C)C(=N[C@]1(C1CCCCC1)c1cc(NC(=O)COC)ccc1)N | 0 | VAZKQVYVSGKYLY-LJQANCHMSA-N | null | null | CHEMBL589614 | COCC(=O)Nc1cccc(C2(C3CCCCC3)N=C(N)N(C)C2=O)c1 | 206,953 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][P][N][Branch2][Branch1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1... | S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccncc1)C | 0 | SOGVSPVLCXEDPN-UHFFFAOYSA-O | null | null | null | CS(=O)(=O)N(c1ccncc1)c1cccc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(C(F)(F)F)c2)c1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=N][N][Branch1][Branch1][C][=C][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1nn(cc1)CC(C)(C)C | 0 | WAWMDYRIDYNUTJ-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccn(CC(C)(C)C)n2)CCCCC1 | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch2][Ring2][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Branch1][Ring2][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C][C][C][Branch1][C][O][C][NH2+1][C][... | Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CC1CC1)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1 | 0 | VEAJAOBTGYIFHN-UHFFFAOYSA-O | null | null | null | CCCN(CC1CC1)C(=O)n1cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cccc(OC)c2)c2cccnc21 | null |
[S][=Branch1][C][=O][C][C][Branch2][Ring1][P][C][C][=C][C][Branch1][S][O][C][Branch1][Ring2][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][P][C][Branch1][C][O][C][Branch2][Ring1][=Branch1][NH2+1][C][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][=C][C]... | S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2cc(OC(F)(F)F)ccc2)C1 | 0 | OOOLZCKPVRMIHJ-UHFFFAOYSA-O | null | null | null | COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cccc(OC(F)(F)F)c3)C2O)cc(F)c1N)C(F)(F)F | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][O][C][NH2+1][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCC1)c1cc(ccc1)C(C)(C)C | 0 | LWWLSQSVRJIOFD-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCCC1 | null |
[Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Ring2][C][C][=N][C][Branch1][C][N][=C][Branch1][=Branch1][N][C][C][C][O][C][=C][Ring1][N][C][=Branch1][=Branch1][=C][C][=Ring2][Ring1][C][C][=C][C][=C][Branch1][#Branch1][O][C][C][C][C][C][C][=C][Ring1][N] | Clc1ccccc1-c1n(Cc2nc(N)c(NCCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1 | 0 | PBMMEMHFZBWZEJ-UHFFFAOYSA-N | 11,620,576 | cid is 11620576,compound_name is 3-(2-amino-6-((2-(2-chlorophenyl)-5-(4-(pentyloxy)phenyl)-1H-pyrrol-1-yl)methyl)pyridin-3-ylamino)propan-1-ol,cid_paras is 11620576,Molecular_Weight is 519.1,XLogP3 is 6.8,Hydrogen_Bond_Donor_Count is 3,Hydrogen_Bond_Acceptor_Count is 5,Rotatable_Bond_Count is 13,Exact_Mass is 518.24485... | CHEMBL1089204 | null | 217,672 |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring1][Ring2][C][C][=C][C][=C][Branch1][=Branch2][NH1][N][=C][Ring1][Branch1][C][C][C][C][=C][Ring1][N][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Rin... | S1(=O)(=O)CC(Cc2cc3c([nH]nc3CCC)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1 | 0 | RCZHEAXBWJEWSG-UHFFFAOYSA-O | null | null | null | CCCc1n[nH]c2ccc(CC3CS(=O)(=O)CC([NH2+]Cc4cccc(C(C)(C)C)c4)C3O)cc12 | null |
[I][C][=C][C][=Branch1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][Branch2][Ring1][#C][NH2+1][C][C][Branch1][C][O][C][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][C][C][C][Ring2][Ring1][Branch2] | Ic1cc(cc(c1)C(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 0 | KRWAQXXOXZHCRT-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cc(I)cc(C(C)(C)C)c2)CCCCC1 | null |
[Cl][C][=C][C][=Branch1][#C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][=C][Ring1][O] | Clc1cc(cc(Cl)c1NC(=O)C)CNC(=[NH2+])NC(=O)Cn1c2cc(OC)ccc2cc1 | 0 | WDOAIYCEGYEFOX-UHFFFAOYSA-O | null | null | null | COc1ccc2ccn(CC(=O)NC(=[NH2+])NCc3cc(Cl)c(NC(C)=O)c(Cl)c3)c2c1 | null |
[S][=Branch1][C][=O][C][C][Branch2][Ring1][P][C][C][=C][C][Branch1][S][O][C][Branch1][Ring2][C][O][C][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring1][P][C][Branch1][C][O][C][Branch2][Ring1][Branch1][NH2+1][C][C][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][Br... | S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2nccc(c2)C(C)(C)C)C1 | 0 | PMIMNVFAGLMWQP-UHFFFAOYSA-O | null | null | null | COCC(Oc1cc(CC2CS(=O)CC([NH2+]Cc3cc(C(C)(C)C)ccn3)C2O)cc(F)c1N)C(F)(F)F | null |
[F][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C@H1][Branch1][#Branch1][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][NH2+1][C][Branch1][Branch1][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch1][C][Branch1][C][F][F][Branch1][C][C][C... | Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)C(C(F)F)(C)C | 0 | SXBWNENFIQGMLK-FCHUYYIVSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C(F)F)c2)CC1 | null |
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