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 |
|---|---|---|---|---|---|---|---|---|
[F][C][=C][C][Branch2][Branch1][S][N][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][C@H1][Branch1][Ring2][C][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][N][Branch1][N][C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=O][C][=Ring2][Ring1][Ring1][C][C][C]... | Fc1cc(NC[C@@H](O)[C@@H](NC(=O)C=2[C@H](CCC)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=2C)C)Cc2ccccc2)ccc1 | 0 | LYLILSZAMXSWHD-DYIKCSJPSA-N | null | null | null | CCCC1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)NC(Cc1ccccc1)C(O)CNc1cccc(F)c1 | null |
[O][=C][Branch1][C][O-1][C][Branch2][Ring1][=Branch1][N][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(NC1=NC(Cc2c1cccc2)(C)C)Cc1ccccc1 | 0 | SKZOZLFDNIMQMW-UHFFFAOYSA-M | null | null | null | CC1(C)Cc2ccccc2C(NC(Cc2ccccc2)C(=O)[O-])=N1 | null |
[F][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][N][=C][Branch1][O][O][C][Ring1][Branch1][C][O][C][C][Ring1][=Branch2][N] | Fc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(OC1COCC2)N | 0 | PIWQFKTZTDOVQG-UHFFFAOYSA-N | null | null | null | NC1=NC2(c3cccc(NC(=O)c4ccc(F)cn4)c3)CCOCC2O1 | null |
[O][Branch2][=Branch1][Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][N][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch2][Ring1][#Branch1][N][Branch1][#C][C][C][=Branch1][C][=O][N][Branch1][=Br... | O(C(=O)C=1[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C(N(CC(=O)N(C(C)C)C)C=1C)C)Cc1ccccc1 | 0 | CMNBTLFYHWUMQQ-RJSONGRPSA-O | null | null | null | CC1=C(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)C(C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N(C)C(C)C | null |
[O][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][N][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Branch1][#C][C][Branch1][O][O][C][C][=... | O1CCN(CC1)C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@H](C)C(C(OCc2ccccc2)=O)=C1C | 0 | PJFBTVXNTRSLPA-RJSONGRPSA-O | null | null | null | CC1=C(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)C(C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N1CCOCC1 | null |
[O][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][N][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][R... | O(C(C)C)C(=O)CN1C(C)=C(C(=O)C)[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C | 0 | AYTFEPLGCVRICQ-AYCKEJKLSA-O | null | null | null | CC(=O)C1=C(C)N(CC(=O)OC(C)C)C(C)=C(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)C1C | null |
[F][C][=C][C][Branch2][Branch1][=Branch2][N][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch1][N][C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=O][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][C][C@H1][Ring1][P][C][C][C][=C][C][=C][C][=C][Ring1][=Bran... | Fc1cc(NC[C@@H](O)[C@@H](NC(=O)C2=CN(CC(OC(C)C)=O)C(C)=C(C(=O)C)[C@H]2C)Cc2ccccc2)ccc1 | 0 | INANMIZMGODMAT-XNZIZSAOSA-N | null | null | null | CC(=O)C1=C(C)N(CC(=O)OC(C)C)C=C(C(=O)NC(Cc2ccccc2)C(O)CNc2cccc(F)c2)C1C | null |
[Br][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][NH2+1][C][C][Branch1][Ring2][C][Ring1][Branch1][C][=C][Branch1][=Branch1][N][C][Ring1][=Branch1][=O][C][=C][C][=C][Ring1][=Branch2] | Brc1ccc(cc1)COC(=O)C1[NH2+]CC2(C1)c1c(NC2=O)cccc1 | 0 | OKOKOIXRZLVURN-UHFFFAOYSA-O | null | null | null | O=C(OCc1ccc(Br)cc1)C1CC2(C[NH2+]1)C(=O)Nc1ccccc12 | null |
[O][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][Ring2][C][C][C][C][=Branch1][Branch1][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C@H1][Branch1][N][C@H1][Branch1][C][O][C... | O(C(C)C)C(=O)CN1C=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](CCC)C(=C1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1 | 0 | KKDBVMXUSPGZQN-LVZXSFDLSA-O | null | null | null | CCCC1C(C(=O)NC(C)c2ccccc2)=CN(CC(=O)OC(C)C)C=C1C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1 | null |
[S][C][=Branch2][Ring1][=Branch1][=N][N][=C][Ring1][Branch1][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][... | s1c(nnc1C([NH3+])(Cc1ccccc1)C)-c1cc(cc(N(S(=O)(=O)C)C)c1)C(=O)NC(C)c1ccc(F)cc1 | 0 | MPGXVCJGNDJNQR-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(-c2nnc(C(C)([NH3+])Cc3ccccc3)s2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | null |
[S][C][=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] | s1cccc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1 | 0 | ABTRYYRXKMVKDI-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccs2)CCCCC1 | 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][N][=C][Branch1][C][N][C][N][Branch1][C][C][C][Ring1][Branch2][=O][C] | Clc1ccc(nc1)C(=O)Nc1cc(ccc1)[C@@]1(N=C(N)CN(C)C1=O)C | 0 | MRYFMHAPTQCQLE-SFHVURJKSA-N | null | null | CHEMBL1923159 | null | 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][P][N][=C][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][Ring1][Branch2][C][C] | Clc1ccc(nc1)C(=O)Nc1cc(ccc1)[C@@]1(N=C(N)C(=O)N(C1)C)C | 0 | ARWLTZWIOYRTKV-GOSISDBHSA-N | null | null | CHEMBL1921816 | CN1CC(C)(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)N=C(N)C1=O | 339,931 |
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Branch1][C@@][Branch1][P][N][=C][Branch1][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][Ring1][Branch2][C][C][=C][Branch1][C][F][C][=C][Ring1][P] | Clc1ccc(nc1)C(=O)Nc1cc([C@@]2(N=C(N)C(=O)N(C2)C)C)c(F)cc1 | 0 | IBPGEEKFYIPLRV-GOSISDBHSA-N | null | null | CHEMBL1923297 | CN1CC(C)(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)C1=O | 339,932 |
[NH1+1][C@@][Branch1][#C][C][N][Branch1][#Branch1][C][C][C][N][=Ring1][=Branch1][C][=Ring1][=Branch2][N][Branch2][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | [NH+]=1[C@@](C=2N(CCCN=2)C=1N)(c1cc(ccc1)C(C)(C)C)c1ccccc1 | 0 | ADMMMBVWAVNVKS-JOCHJYFZSA-O | null | null | null | CC(C)(C)c1cccc(C2(c3ccccc3)[NH+]=C(N)N3CCCN=C32)c1 | null |
[O][Branch1][C][C][C][=C][C][Branch2][Branch1][P][N][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][=C][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Branch2][C][=C][Branch1][=C][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=O][C@H1][Ring1][=N][C][C][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][... | O(C)c1cc(NC[C@@H](O)[C@@H](NC(=O)C2=CN(C=C(C(OC(C)(C)C)=O)[C@H]2CCC)CC(OC(C)C)=O)Cc2ccccc2)ccc1 | 0 | XMXITDLPCGBKLS-JWBZKWLISA-N | null | null | null | CCCC1C(C(=O)NC(Cc2ccccc2)C(O)CNc2cccc(OC)c2)=CN(CC(=O)OC(C)C)C=C1C(=O)OC(C)(C)C | null |
[O][Branch1][C][C][C][=C][C][Branch2][=Branch1][=Branch1][N][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Ring1][P][C][C][C][C][C][Branch1][#... | O(C)c1cc(NC[C@@H](O)[C@@H](NC(=O)C2=CN(C=C(C(=O)N[C@H](C)c3ccccc3)[C@H]2CCC)CC(OC(C)C)=O)Cc2ccccc2)ccc1 | 0 | FGPAWXPJMYQIHY-BAARFFAPSA-N | null | null | null | CCCC1C(C(=O)NC(C)c2ccccc2)=CN(CC(=O)OC(C)C)C=C1C(=O)NC(Cc1ccccc1)C(O)CNc1cccc(OC)c1 | null |
[O][Branch2][Branch1][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring2][#Branch1][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][N][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring2][Ring1][Branch2][C][C][C][Branch1][#Branch1][O][C][Branch1][C][... | O(C(=O)C1=CN(C=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H]1C)CC(OC(C)C)=O)C(C)(C)C | 0 | UNWHHYUCVOOZLL-YMSRPXOMSA-O | null | null | null | CC(C)OC(=O)CN1C=C(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)C(C)C(C(=O)OC(C)(C)C)=C1 | null |
[S][C][=C][Branch1][=Branch1][N][=C][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | s1cc(nc1N)C(Cc1ccccc1)c1ccc(OC)cc1 | 0 | GJBZQLOSCWVBDU-UHFFFAOYSA-N | 11,702,315 | cid is 11702315,compound_name is 4-(1-(4-Methoxyphenyl)-2-phenylethyl)thiazol-2-amine,cid_paras is 11702315,Molecular_Weight is 310.4,XLogP3 is 4.3,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 5,Exact_Mass is 310.11398438,Monoisotopic_Mass is 310.11398438,Topological_Polar_Su... | CHEMBL466782 | null | 179,674 |
[O][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][=Branch1][Branch1][=C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C@H1][Branch1][N][C@H1][Branch1][C][O][C][NH2+1][C][C]... | O(C(C)C)C(=O)CN1C=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](C)C(=C1)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1 | 0 | RZQUFKGAXOEZNP-PLSLCPROSA-O | null | null | null | CC(C)OC(=O)CN1C=C(C(=O)NC(C)c2ccccc2)C(C)C(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)=C1 | null |
[O][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][C][C@@H1][Branch1][Ring2][C][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][N][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Bran... | O(C(C)C)C(=O)CN1C(C)=C(C(=O)C)[C@@H](CCC)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C | 0 | LAQORKPJHRSUQQ-KWXIBIRDSA-O | null | null | null | CCCC1C(C(C)=O)=C(C)N(CC(=O)OC(C)C)C(C)=C1C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1 | null |
[O][C][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch1][N][=C][Ring1][=Branch2][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#N] | O1C2CCCCC2(N=C1N)c1cc(ccc1)-c1cc(ccc1)C#N | 0 | ZBHOUCOAFAFRCE-UHFFFAOYSA-N | null | null | null | N#Cc1cccc(-c2cccc(C34CCCCC3OC(N)=N4)c2)c1 | null |
[O][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2] | O(CC1CC1)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1 | 0 | MIHSIHKTDRFHFM-UHFFFAOYSA-N | null | null | null | Cn1c(N)nc(C2CC2c2ccc(-c3cccc(OCC4CC4)c3)cc2)cc1=O | null |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch2][Branch1][=Branch1][NH2+1][C][C][Branch1][C][O][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][Branch1][#Branch2][N][Branch1][Branch1][C][=C][Ring1][Branch1][C... | O(C)c1cc(ccc1)C([NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2c(n(cc2)CC)c1)Cc1ccccc1)(C)C | 0 | KPCQJMOTOVCVKD-UHFFFAOYSA-O | null | null | null | CCn1ccc2c(N3CCCC3=O)cc(C(=O)NC(Cc3ccccc3)C(O)C[NH2+]C(C)(C)c3cccc(OC)c3)cc21 | null |
[O][C][C][C][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] | O1C2CCCCC2(N=C1N)c1cc(ccc1)-c1cncnc1 | 0 | DXYNZFPKXOLORM-UHFFFAOYSA-N | null | null | null | NC1=NC2(c3cccc(-c4cncnc4)c3)CCCCC2O1 | null |
[O][C][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][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2] | O1C2COCCC2(N=C1N)c1cc(ccc1)-c1cc(OC)ccc1 | 0 | VARBFUSWVFRBAQ-UHFFFAOYSA-N | null | null | null | COc1cccc(-c2cccc(C34CCOCC3OC(N)=N4)c2)c1 | null |
[Cl][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][N][=C][Branch1][Branch1][S][C][=Ring1][Branch1][N] | Clc1ccc(cc1)C1(CCCC1)c1nc(sc1)N | 0 | XPFGLSFZHFEJTJ-UHFFFAOYSA-N | 11,550,876 | cid is 11550876,compound_name is 4-(1-(4-Chlorophenyl)cyclopentyl)thiazol-2-amine,cid_paras is 11550876,Molecular_Weight is 278.8,XLogP3 is 4.6,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 2,Exact_Mass is 278.0644474,Monoisotopic_Mass is 278.0644474,Topological_Polar_Surface_... | CHEMBL448459 | null | 179,672 |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][Branch1][C][O][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=C][Branch1][O][N][Branch1][Ring2][C][=Ring1][Branch1][C][C][C][C][C][=C][C][=C][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1c2c(n(c1)CCCC)cccc2)Cc1ccccc1 | 0 | DOGHKYXIWVRNJQ-UHFFFAOYSA-O | null | null | null | CCCCn1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]Cc2cccc(OC)c2)c2ccccc21 | null |
[O][C][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch1][N][=C][Ring1][=Branch2][N][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2] | O1C2CCCCC2(N=C1N)c1cc(ccc1)-c1cc(OC)ccc1 | 0 | UAVWWHDQHOMYKA-UHFFFAOYSA-N | null | null | null | COc1cccc(-c2cccc(C34CCCCC3OC(N)=N4)c2)c1 | null |
[O][C][C][O][C][C][C][Ring1][=Branch1][Branch1][=Branch1][N][=C][Ring1][=Branch2][N][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][=C][Branch1][Branch1][O][C][=Ring1][Branch1][C][=C][C][=C][Ring1][#C] | O1C2COCCC2(N=C1N)c1cc(NC(=O)c2nc(oc2)C)ccc1 | 0 | RDPZJGCUTRYXCP-UHFFFAOYSA-N | null | null | null | Cc1nc(C(=O)Nc2cccc(C34CCOCC3OC(N)=N4)c2)co1 | null |
[O][Branch2][Branch1][P][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][N][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring1][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch2][Ring1][Ring1][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Ri... | O(C(=O)C=1[C@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C(N(CC(=O)N(C)C)C=1C)C)Cc1ccccc1 | 0 | WNPBYOTXURQWEF-MXUAVAHLSA-O | null | null | null | CC1=C(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)C(C)C(C(=O)OCc2ccccc2)=C(C)N1CC(=O)N(C)C | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring1][S][=N][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N] | O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1ccccc1C)N | 0 | KOTTVSUKQAFIAE-UHFFFAOYSA-N | null | null | null | Cc1ccccc1-c1ccc(C2CC2c2cc(=O)n(C)c(N)n2)cc1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch1][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][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(Cc1ccccc1)C)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C | 0 | HRCZMIYCTNBPAO-UHFFFAOYSA-O | null | null | null | CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)N(C)Cc2ccccc2)c1)C(=O)NC1CCCCC1 | 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][N][=C][Branch1][#Branch2][S][C][C][C][Ring1][#Branch1][C][Ring1][Branch2][N] | Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(SCCC1C2)N | 0 | WQDXYYJHDFSNIX-UHFFFAOYSA-N | null | null | CHEMBL2331710 | null | 378,680 |
[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][O][C][=C][Branch1][Ring2][N][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1occ(n1)C(C)(C)C | 0 | LHBBXWAJMYDMEG-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2nc(C(C)(C)C)co2)CC1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][Ring2][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][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][=C... | S(=O)(=O)(Cc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccccc1 | 0 | YFNHYENPPGZMJV-UHFFFAOYSA-O | null | null | null | CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(CS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1 | 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][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-QVLKYBFXSA-N | null | null | CHEMBL585120 | null | 206,102 |
[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][Ring1][Branch1][C][O][C][C][Ring1][=Branch2][N] | Clc1cc(cnc1)-c1cc(ccc1)C12N=C(OC1COCC2)N | 0 | RTYCPENYHLWTRO-UHFFFAOYSA-N | null | null | null | NC1=NC2(c3cccc(-c4cncc(Cl)c4)c3)CCOCC2O1 | null |
[O][C][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][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][#N] | O1C2COCCC2(N=C1N)c1cc(ccc1)-c1cc(ccc1)C#N | 0 | ZXBFVKMCXXKLLW-UHFFFAOYSA-N | null | null | null | N#Cc1cccc(-c2cccc(C34CCOCC3OC(N)=N4)c2)c1 | null |
[S][C][=C][Branch1][Branch1][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2] | s1cc(cc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1 | 0 | JGXXFOVQCDSDRK-UHFFFAOYSA-N | null | null | null | Cn1c(N)nc(C2CC2c2ccc(-c3ccsc3)cc2)cc1=O | null |
[F][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N][=C][Branch1][O][O][C][Ring1][Branch1][C][C][C][C][Ring1][=Branch2][N] | Fc1ncccc1-c1cc(ccc1)C12N=C(OC1CCCC2)N | 0 | MYMMWRTUXINOCU-UHFFFAOYSA-N | null | null | null | NC1=NC2(c3cccc(-c4cccnc4F)c3)CCCCC2O1 | null |
[Br][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCOCC1c1ccccc1 | 0 | RTUJSVVWMUMAOB-UHFFFAOYSA-O | null | null | null | O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCOCC1c1ccccc1 | 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][Branch2][Ring1][Branch2][N][C][Ring2][Ring1][Branch1][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][=N] | O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CCc1ccccc1)CC(C)C)=N | 0 | VASRCYVPCXINGR-UHFFFAOYSA-N | null | null | CHEMBL569427 | null | 202,890 |
[S][=Branch1][C][=O][=Branch1][C][=O][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][=Branch1][C][=O][N][C][C][C][C]... | S(=O)(=O)(Cc1ccccc1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C | 0 | AFGVBPYOFPPOQR-UHFFFAOYSA-O | null | null | null | CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(S(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1 | null |
[S][C][=C][Branch2][Ring2][Branch1][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2][C] | s1cc(cc1-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1)C | 0 | ZAKASYSMYUXBQI-UHFFFAOYSA-N | null | null | null | Cc1csc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | null |
[O][Branch1][C][C][C][=N][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2] | O(C)c1nc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1 | 0 | RZAPUTKYDRMAOK-UHFFFAOYSA-N | null | null | null | COc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)n1 | null |
[Cl][C][=C][C][N][=C][Branch2][Ring2][=Branch1][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N] | Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NCc1cc(F)ccc1)N | 0 | FFCRZVXHFYDIEM-UHFFFAOYSA-N | null | null | null | CC(C)CC(CC(=O)NCc1cccc(F)c1)n1c(N)nc2cc(Cl)ccc21 | null |
[O][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2] | O(C(C)C)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1 | 0 | LJJJUAVUPNMRIJ-UHFFFAOYSA-N | null | null | null | CC(C)Oc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | null |
[Br][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCCCC1c1ccccc1 | 0 | RZEULNVMLJPCDM-UHFFFAOYSA-O | null | null | null | O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCCCC1c1ccccc1 | 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][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][C][N] | Clc1cc2nc(n(c2cc1)CCCC(=O)N(CC1CCCCC1)C)N | 0 | KDDUNAHVUVLPJZ-UHFFFAOYSA-N | null | null | CHEMBL1222140 | null | 227,788 |
[O][C][=C][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2] | o1cccc1-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1 | 0 | WWGJJEBUVDZSIS-UHFFFAOYSA-N | null | null | null | Cn1c(N)nc(C2CC2c2ccc(-c3ccco3)cc2)cc1=O | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][=Branch1][=N][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N] | O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)C(=O)N)N | 0 | MEULXHOISDFMIF-UHFFFAOYSA-N | null | null | null | Cn1c(N)nc(C2CC2c2ccc(-c3cccc(C(N)=O)c3)cc2)cc1=O | null |
[Br][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][O][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][O] | Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2ccccc2)C1O | 0 | VMMOXGOGBPGNOE-UHFFFAOYSA-O | null | null | null | O=S1(=O)CC(Cc2ccc(O)c(Br)c2)C(O)C([NH2+]Cc2ccccc2)C1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][#Branch1][=N][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][Branch1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Ring1][#Branch2][N] | O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(NC(=O)C)ccc1)N | 0 | LSTAFTJPZZWDHE-UHFFFAOYSA-N | null | null | null | CC(=O)Nc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][N][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][=C][=C][C][Branch2][Ring1][Branch1][O][C][C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Bra... | S(=O)(=O)(N(C)c1cc(cc(OCCC([NH3+])(Cc2ccccc2)CO)c1)C(=O)NC(C)c1ccc(F)cc1)C | 0 | ODGAGVBZJZEVES-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(OCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | null |
[Cl][C][=C][C][N][=C][Branch2][Ring1][#C][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N] | Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ccccc1)CC)N | 0 | YTYLSGGBDMTGBB-UHFFFAOYSA-N | null | null | null | CCC(CC(=O)NCc1ccccc1)n1c(N)nc2cc(Cl)ccc21 | null |
[Cl][C][=C][C][C][C][Branch2][Ring2][=Branch2][N][=C][Branch2][Ring1][O][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][O][C][=C][C][=Ring1][Branch1][C][=N][Ring1][=Branch2][C][=Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][N][Branch1][C][C][C] | Clc1cc2CC(N=C(NC(Cc3ccccc3)c3nc4occc4cn3)c2cc1)(C)C | 0 | QHGKBEUNVIGBBZ-UHFFFAOYSA-N | null | null | null | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccccc2)c2ncc3ccoc3n2)=N1 | null |
[Cl][C][=C][C][N][=C][Branch2][Ring2][#Branch2][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][Branch1][Ring1][O][C][=O][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N] | Clc1cc2nc(n(c2cc1)C(CC(=O)NC(C(OC)=O)COC(C)(C)C)CC)N | 0 | WVWFCXDGQLAMMO-UHFFFAOYSA-N | null | null | null | CCC(CC(=O)NC(COC(C)(C)C)C(=O)OC)n1c(N)nc2cc(Cl)ccc21 | null |
[Cl][C][=C][C][N][=C][Branch2][Ring1][N][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][N] | Clc1cc2nc(n(c2cc1)CCCC(=O)NCC1CCCCC1)N | 0 | JHBRHRSPHWUPGK-UHFFFAOYSA-N | null | null | CHEMBL1222031 | null | 227,768 |
[O][Branch2][Ring1][=N][C][=Branch1][C][=O][C][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][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C] | O(C(=O)C1[NH2+]CC2(C1)c1c(NC2=O)cccc1)C1CCN(CC1)C(=O)C | 0 | ZTAKZWLKLGRPRA-UHFFFAOYSA-O | null | null | null | CC(=O)N1CCC(OC(=O)C2CC3(C[NH2+]2)C(=O)Nc2ccccc23)CC1 | null |
[Cl][C][=C][C][N][=C][Branch2][Ring2][=Branch2][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O-1][C][O][C][Branch1][C][C][Branch1][C][C][C][C][C][N] | Clc1cc2nc(n(c2cc1)C(CC(=O)NC(C(=O)[O-])COC(C)(C)C)CC)N | 0 | BFRFRPJXSNPOCU-UHFFFAOYSA-M | null | null | null | CCC(CC(=O)NC(COC(C)(C)C)C(=O)[O-])n1c(N)nc2cc(Cl)ccc21 | null |
[Cl][C][=C][C][N][=C][Branch2][Ring1][S][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][C][N] | Clc1cc2nc(n(c2cc1)C(CC(=O)NCCC(C)(C)C)CC)N | 0 | ZOKNKPRORGNRMQ-UHFFFAOYSA-N | null | null | null | CCC(CC(=O)NCCC(C)(C)C)n1c(N)nc2cc(Cl)ccc21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][#C][N][Ring1][#Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][Branch2][Ring1][Branch1][NH1+1][Branch1][Branch1][C][C][Ring1][=C][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C] | S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OC)ccc1)C | 0 | YEHAWYCEGPOXCV-UHFFFAOYSA-O | null | null | null | COc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][#C][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][P][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][Branch1][O][C][C][Branch1][Ring1][NH2+1][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][=O][C][=Branch1][C][=O][N][C][Branch1]... | S(=O)(=O)(N(C)c1cc(cc(c1)C(OCC([NH2+]C)(Cc1ccccc1)CO)=O)C(=O)NC(C)c1ccc(F)cc1)C | 0 | DUXYVWLGBFHNLM-UHFFFAOYSA-O | null | null | null | C[NH2+]C(CO)(COC(=O)c1cc(C(=O)NC(C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][N][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][=C][=C][C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][=C][Ring2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Bra... | S(=O)(=O)(N(C)c1cc(cc(NCCC([NH3+])(Cc2ccccc2)CO)c1)C(=O)NC(C)c1ccc(F)cc1)C | 0 | WGADIRVPWBCVGT-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(NCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | null |
[S][Branch2][Ring1][Ring2][C][C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C]... | S(CCC([NH3+])(Cc1ccccc1)CO)c1cc(cc(N(S(=O)(=O)C)C)c1)C(=O)NC(C)c1ccc(F)cc1 | 0 | FZMBGLPCAYNJMK-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(SCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Ring1][Ring2][C][C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=Branch2][Ring1][Ring2][=C][C][Branch1][=N][N][Branch1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][Branch... | S(=O)(=O)(CCC([NH3+])(Cc1ccccc1)CO)c1cc(cc(N(S(=O)(=O)C)C)c1)C(=O)NC(C)c1ccc(F)cc1 | 0 | IPHPXIDOPOXJRX-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(N(C)S(C)(=O)=O)cc(S(=O)(=O)CCC([NH3+])(CO)Cc2ccccc2)c1)c1ccc(F)cc1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][O][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][... | S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)COC)C(=O)NC(C)c1ccc(F)cc1)C | 0 | WWPRRUFEAYIBJG-UHFFFAOYSA-O | null | null | null | COCC([NH3+])(COCc1cc(C(=O)NC(C)c2ccc(F)cc2)cc(N(C)S(C)(=O)=O)c1)Cc1ccccc1 | null |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Branch2][Ring1][P][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][C][C][C][=C][C][=C][... | O(C)c1cc(ccc1)C(=O)NCC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1 | 0 | TVZAFGIMDGJLGT-UHFFFAOYSA-N | null | null | null | CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)CNC(=O)c2cccc(OC)c2)c2cccnc21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][Ring2][N][C][C][Branch1][C][O][C][Branch2][Ring1][P][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][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][... | S(=O)(=O)(NCC(O)C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1)c1cc(OC)ccc1 | 0 | BBKXVISTQOOCHG-UHFFFAOYSA-N | null | null | null | CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)CNS(=O)(=O)c2cccc(OC)c2)c2cccnc21 | null |
[O][C][Branch2][Ring2][=C][C][Branch2][Ring1][P][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][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C][C][Ring1][Ring1] | OC(C(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)Cc1ccccc1)C[NH2+]C1CC1 | 0 | WYQRKHXMYQRHBY-UHFFFAOYSA-O | null | null | null | CCCCN(C)C(=O)n1cc(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)c2cccnc21 | null |
[Br][C][=C][C][=Branch1][#Branch1][=C][C][=C][Ring1][=Branch1][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][NH3+1][C][Ring1][=Branch2][O] | Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH3+])C1O | 0 | CSNNEONDATWXHU-UHFFFAOYSA-O | null | null | null | [NH3+]C1CS(=O)(=O)CC(Cc2ccc(O)c(Br)c2)C1O | null |
[N][=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][=Branch1][C][Branch1][C][C][C][C][=Branch1][Ring2][=N][Ring1][Branch2][N][C] | n1cc(ccc1)-c1cc(ccc1)C1(N=C(C(C)C)C(=N1)N)C | 0 | ZDXVBHMGBXHWOR-UHFFFAOYSA-N | null | null | CHEMBL2180017 | null | 367,684 |
[O][Branch1][C][C][C][=N][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2] | O(C)c1nccc(c1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1 | 0 | ZCHOEJLWCQGZOA-UHFFFAOYSA-N | null | null | null | COc1cc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)ccn1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][C][=N][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][N] | O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1ccc(cc1)C)N | 0 | FBSQSJNXSBPZNY-UHFFFAOYSA-N | null | null | null | Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)cc1 | null |
[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(=NC(C1)(C)[C@H]1C[C@@H]1c1ccccc1)N | 0 | YBXYDJCRBQOXMI-ZVORSSOTSA-N | null | null | null | CN1C(=O)CC(C)(C2CC2c2ccccc2)N=C1N | null |
[Cl][C][=C][C][C][C][Branch2][Ring2][Ring2][N][=C][Branch2][Ring1][=Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][Branch1][C][C][C] | Clc1cc2CC(N=C(NC(Cc3ccccc3)c3ncccn3)c2cc1)(C)C | 0 | JDRXQLVAUZOERE-UHFFFAOYSA-N | null | null | CHEMBL2346794 | null | 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][C][=C][Branch1][Ring2][N][=Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1occ(n1)C(C)(C)C | 0 | UKJHEEXOWGVLDU-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2nc(C(C)(C)C)co2)CCCCC1 | 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][Branch1][C][NH3+1][C][Ring2][Ring1][O] | S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH3+])C1 | 0 | VLHAYZZEMIYRND-UHFFFAOYSA-O | null | null | null | COCC(Oc1cc(CC2CS(=O)CC([NH3+])C2O)cc(F)c1N)C(F)(F)F | null |
[S][C][=Branch1][#Branch1][=C][C][=C][Ring1][Branch1][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2] | s1c(ccc1C)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1 | 0 | HOYSJTOUCXULQP-UHFFFAOYSA-N | null | null | null | Cc1ccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)s1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring1][C][=N][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | O=C1N(C)C(=NC(=C1)CCc1ccccc1)N | 0 | MALAKURYZJFBLT-UHFFFAOYSA-N | null | null | CHEMBL237888 | null | 150,052 |
[Cl][C][=C][C][C][C][Branch2][Ring2][Ring1][N][=C][Branch2][Ring1][Branch1][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=N][N][=Ring1][Branch1][C][=Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][Branch2][Branch1][C][C][C] | Clc1cc2CC(N=C(NC(Cc3ccccc3)c3ocnn3)c2cc1)(C)C | 0 | BWOIXOCKMIWTRJ-UHFFFAOYSA-N | null | null | CHEMBL2346792 | null | null |
[Cl][C][=C][C][N][=C][Branch2][Ring1][Branch2][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N] | Clc1cc2nc(n(c2cc1)CCCC(=O)NC(C)C)N | 0 | DODYWTFDGHLEGL-UHFFFAOYSA-N | null | null | CHEMBL1221978 | null | 227,751 |
[Cl][C][=C][C][N][=C][Branch2][Ring2][C][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][N] | Clc1cc2nc(n(c2cc1)CCCC(=O)N(Cc1cc(F)ccc1)C)N | 0 | UOKIRMWENSTYCK-UHFFFAOYSA-N | null | null | CHEMBL1222139 | null | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring1][N][=N][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | O=C1N(C)C(=NC(=C1)CCc1ccc(cc1)-c1ccccc1)N | 0 | NVLLOUACESTEBF-UHFFFAOYSA-N | null | null | CHEMBL2169941 | null | null |
[O][C][C][O][C][C][C][Ring1][=Branch1][Branch1][=Branch1][N][=C][Ring1][=Branch2][N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C] | O1C2COCCC2(N=C1N)c1cc(NC(=O)c2ncccc2)ccc1 | 0 | YELURRUKNVGYTM-UHFFFAOYSA-N | null | null | null | NC1=NC2(c3cccc(NC(=O)c4ccccn4)c3)CCOCC2O1 | null |
[Br][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][N][=C][Branch1][O][O][C][Ring1][Branch1][C][C][C][C][Ring1][=Branch2][N] | Brc1cc(ccc1)C12N=C(OC1CCCC2)N | 0 | MRYJMDWUNQLGES-UHFFFAOYSA-N | null | null | null | NC1=NC2(c3cccc(Br)c3)CCCCC2O1 | null |
[O][C][C][C][C][C][C][Ring1][=Branch1][Branch1][=Branch1][N][=C][Ring1][=Branch2][N][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C] | O1C2CCCCC2(N=C1N)c1cc(NC(=O)c2ncccc2)ccc1 | 0 | PSTOJDFGHUDGMH-UHFFFAOYSA-N | null | null | null | NC1=NC2(c3cccc(NC(=O)c4ccccn4)c3)CCCCC2O1 | null |
[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-AWEZNQCLSA-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... | CHEMBL3040462 | null | null |
[S][C][=C][Branch1][=Branch1][N][=C][Ring1][Branch1][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | s1cc(nc1N)C1(CCCC1)c1ccccc1 | 0 | OGEZYPPIKAJNGR-UHFFFAOYSA-N | null | null | CHEMBL511383 | null | null |
[Cl][C][=C][C][N][=C][Branch2][Ring2][Ring1][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][Ring1][=Branch1][N] | Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NCc1ncccc1)N | 0 | DCUNLWYJVWFCQQ-UHFFFAOYSA-N | null | null | null | CC(C)CC(CC(=O)NCc1ccccn1)n1c(N)nc2cc(Cl)ccc21 | null |
[Cl][C][=C][C][N][=C][Branch2][Ring1][N][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][C][N] | Clc1cc2nc(n(c2cc1)C(CC(=O)NCC1CC1)CC)N | 0 | PYEQKSCLPQJZJX-UHFFFAOYSA-N | null | null | null | CCC(CC(=O)NCC1CC1)n1c(N)nc2cc(Cl)ccc21 | null |
[Cl][C][=C][C][N][=C][Branch2][Ring1][#C][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N] | Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NC(C)C)N | 0 | MQBQMYOSDZAGET-UHFFFAOYSA-N | null | null | null | CC(C)CC(CC(=O)NC(C)C)n1c(N)nc2cc(Cl)ccc21 | 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][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][N] | Clc1cc2nc(n(c2cc1)CCCC(=O)NCc1cc(F)ccc1)N | 0 | BCDSIEWCDJJLIO-UHFFFAOYSA-N | null | null | CHEMBL1222033 | null | null |
[Cl][C][=C][C][C][C][Branch2][Ring2][#Branch1][N][=C][Branch2][Ring1][=Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=Branch1][=Branch1][=C][C][=N][Ring1][=Branch1][C][C][=Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][Branch1][C][C][C] | Clc1cc2CC(N=C(NC(Cc3ccccc3)c3nc(ccn3)C)c2cc1)(C)C | 0 | FDQFWCLDQBSPQX-UHFFFAOYSA-N | null | null | CHEMBL2346795 | null | null |
[Cl][C][=C][C][N][=C][Branch2][Ring2][Ring1][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][N] | Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ccc(F)cc1)CC)N | 0 | VMDUYCCEHALVOS-UHFFFAOYSA-N | null | null | null | CCC(CC(=O)NCc1ccc(F)cc1)n1c(N)nc2cc(Cl)ccc21 | null |
[Cl][C][=C][C][N][=C][Branch2][Ring1][#C][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][NH2+1][C][Ring1][Branch1][C][C][N] | Clc1cc2nc(n(c2cc1)C(CC(=O)NCCC1CC[NH2+]C1)CC)N | 0 | SHGRFCHQDXOVIT-UHFFFAOYSA-O | null | null | null | CCC(CC(=O)NCCC1CC[NH2+]C1)n1c(N)nc2cc(Cl)ccc21 | 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][C][C][C][NH1+1][Branch1][Branch1][C][C][Ring1][=Branch1][C][N] | Clc1cc2nc(n(c2cc1)CCCC(=O)NC1CC[NH+](CC1)C)N | 0 | WCPKOJUODFAWNB-UHFFFAOYSA-O | null | null | null | C[NH+]1CCC(NC(=O)CCCn2c(N)nc3cc(Cl)ccc32)CC1 | null |
[Cl][C][=C][C][C][C][Branch2][Ring2][=Branch1][N][=C][Branch2][Ring1][Branch2][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][Branch1][=N][N][=Ring1][Branch1][C][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][Branch1][C][C][C] | Clc1cc2CC(N=C(NC(Cc3ccccc3)c3oc(nn3)C)c2cc1)(C)C | 0 | OAJMPDYBXZJAMJ-UHFFFAOYSA-N | null | null | CHEMBL2346793 | null | null |
[Cl][C][=C][C][N][=C][Branch2][Ring2][Ring1][N][Branch1][Branch2][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N] | Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1cc(F)ccc1)CC)N | 0 | FBEBIFSHWMWIBE-UHFFFAOYSA-N | null | null | null | CCC(CC(=O)NCc1cccc(F)c1)n1c(N)nc2cc(Cl)ccc21 | null |
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