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 |
|---|---|---|---|---|---|---|---|---|
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][C][=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][C][O][C][=C][C][=C][Ring1][=N][N] | O=C1N(C)C(=NC1(C1CCCCC1)c1cc(NC(=O)CCOC)ccc1)N | 0 | JKKLMAOQHPBFAO-UHFFFAOYSA-N | null | null | CHEMBL594656 | null | 206,999 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][Ring2][N][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)(Nc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccccc1 | 0 | FSQREXFFFRKDCI-UHFFFAOYSA-O | null | null | null | CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1 | null |
[S][C][C][=Branch2][Ring1][=C][=N][C][Ring1][Branch1][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N] | S1CC(=NC1(C)c1cc(ccc1)-c1cc(OC)ccc1)N | 0 | HQOFZPLMGHLAJL-UHFFFAOYSA-N | null | null | CHEMBL2380454 | null | 384,801 |
[O][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][=C][Branch1][C][N][C][C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] | O(C)c1ccc(cc1)C1(N=C(N)CC1)c1cc(ccc1)-c1cncnc1 | 0 | MLDNPVIFXVSEGX-UHFFFAOYSA-N | null | null | CHEMBL2380458 | null | 384,805 |
[O][C][=C][C][=Branch1][#Branch2][=C][C][=C][Ring1][=Branch1][O][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][C][O][C][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C... | O1c2cc(ccc2OC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C | 0 | IQPYOACTPZONCR-NDEVUPSOSA-N | null | null | CHEMBL1088138 | null | 220,220 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][Ring1][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][Ring2][C][C][C][C][Branch1][S][C][=Branch1][C][=O][N][O][C][... | S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@H](CCC)C(C(=O)NOCc2ccccc2)=C1C)C | 0 | AMLMIHYWWUTQAK-YTCPBCGMSA-O | null | null | null | CCCC1C(C(=O)NOCc2ccccc2)=C(C)N(S(C)(=O)=O)C(C)=C1C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1 | null |
[F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][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][=C][C][=C][Ring1][=Branch1] | Fc1ccc(cc1)Cc1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccccc1 | 0 | HNKINZGWDMPNGM-UHFFFAOYSA-O | null | null | null | NC1=[NH+]C(c2ccccc2)(c2cccc(Cc3ccc(F)cc3)c2)C2=NCCCN21 | null |
[F][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | Fc1ccncc1-c1cc(ccc1)C1(N=C(OC1)N)c1ccc(OC)cc1 | 0 | MCCCDNNCWXEOOM-UHFFFAOYSA-N | null | null | null | COc1ccc(C2(c3cccc(-c4cnccc4F)c3)COC(N)=N2)cc1 | null |
[O][Branch1][Ring2][C][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][P][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C] | O(CCC)c1cc(ccc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C | 0 | YLMCNCOJWRFDFU-UHFFFAOYSA-N | null | null | null | CCCOc1cccc(-c2cccc(C3CC3C3(C)CC(=O)N(C)C(N)=N3)c2)c1 | null |
[O][C][=C][Branch1][P][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][N][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(N3CCCCC3)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C | 0 | PBWVAQPISDVCQW-UHFFFAOYSA-N | null | null | CHEMBL2349500 | null | 382,599 |
[Cl][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=NH2+1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][#Branch1][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=Branch2] | Clc1cc(cc(Cl)c1)CNC(=[NH2+])NC(=O)Cn1c2c(cccc2)cc1 | 0 | AASYOBSHZCOEIH-UHFFFAOYSA-O | null | null | null | [NH2+]=C(NCc1cc(Cl)cc(Cl)c1)NC(=O)Cn1ccc2ccccc21 | null |
[S][C][C][Branch1][=Branch1][N][=C][Ring1][Branch1][N][Branch1][C][C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C] | S1CC(N=C1N)(C)c1cc(NC(=O)c2ncccc2)ccc1 | 0 | JFCOBIVMEHQRGN-UHFFFAOYSA-N | null | null | CHEMBL2403760 | null | 389,354 |
[O][Branch1][=Branch1][C][Branch1][C][C][C][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][S][C][=Branch1][C][=O][N][O][C][C][=C]... | O(C(C)C)C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C)C(C(=O)NOCc2ccccc2)=C1C | 0 | AKIOKNCWTMXBTE-GOQOSDJISA-O | null | null | null | CC1=C(C(=O)NOCc2ccccc2)C(C)C(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)=C(C)N1CC(=O)OC(C)C | null |
[S][Branch1][Ring1][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] | S(CC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1 | 0 | CPVOTNHEDGYJNP-UHFFFAOYSA-N | null | null | null | CCSc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][C][=N][C][Branch1][Ring2][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1ccccc1)N | 0 | ZBSJVCIGPPYVNO-UHFFFAOYSA-N | null | null | null | CN1C(=O)CC(C)(C2CC2c2cccc(-c3ccccc3)c2)N=C1N | null |
[S][C][=C][Branch2][Ring2][N][N][=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][Ring2][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][C] | s1cc(nc1C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1)CC(C)(C)C | 0 | IVEXILNYIOKCOY-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2nc(CC(C)(C)C)cs2)CC1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][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][Ring1][C][C][C][Branch1][S][C][=Branch1][C][=O][N][O][C][C][=C]... | S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](CC)C(C(=O)NOCc2ccccc2)=C1C)C | 0 | DWZMIAYLKQUVFW-OZNIXHKMSA-O | null | null | null | CCC1C(C(=O)NOCc2ccccc2)=C(C)N(S(C)(=O)=O)C(C)=C1C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1 | 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][Ring2][O][C][C][=C][C][=C][Ring1][=Branch2][C] | S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OCC)ccc1)C | 0 | OXUOUFYCNLPKRL-UHFFFAOYSA-O | null | null | null | CCOc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1 | null |
[Br][C][S][C][=C][C][=Ring1][Branch1][C][C][Branch2][Ring1][=Branch2][N][C][=N][C][Branch1][#C][C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Branch1][C][C][C][C][=Branch1][C][=O][O-1] | Brc1sccc1CC(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)C(=O)[O-] | 0 | XAIGXXBVAAGPCS-UHFFFAOYSA-M | null | null | null | CC1(C)Cc2cc(Cl)ccc2C(NC(Cc2ccsc2Br)C(=O)[O-])=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][NH2+1][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[NH2+]C1)c1cc(ccc1)C(C)(C)C | 0 | ACQZNRIKGPGXLO-UHFFFAOYSA-P | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCC[NH2+]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][=N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][O][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(CC1)CCO)c1cc(ccc1)C(C)(C)C | 0 | DKZWNBKNKVMUBG-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(CCO)CC1 | null |
[F][C][Branch1][C][F][Branch1][C][F][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]... | FC(F)(F)C([NH2+]CC(O)C1NC(=O)c2cc(cc(NCCCCOc3cc(C1)ccc3)c2)COC)c1cc(ccc1)C(C)(C)C | 0 | VNZSVUSLCTXQLM-UHFFFAOYSA-O | null | null | null | COCc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]C(c1cccc(C(C)(C)C)c1)C(F)(F)F)Cc1cccc(c1)OCCCCN2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][#Branch1][N][Branch1][C][C][C][=C][C][=Branch2][Ring2][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=N][C][Branch1][C][O][C][C][Branch1][Ring1][O][C][C][O][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branc... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)CO)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 | OPFCROFPAHPCQD-UHFFFAOYSA-N | null | null | null | COC(CO)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][Branch2][N][Branch1][C][C][C][=C][C][=Branch2][Ring2][=N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=C][C][Branch1][C][O][C][C][Branch1][Ring1][O][C][C][O][C][C][O][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Br... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COC)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 | FMJKXKPPBJGTCN-UHFFFAOYSA-N | null | null | null | COCC(CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)OC | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][#Branch1][Ring2][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][C][F][C][=C][Ring1][#Bra... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccc(F)cc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 | XPGUOOQPFQKDMK-UHFFFAOYSA-N | null | null | null | COC(COCc1ccc(F)cc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1 | 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][Branch1][Ring1][O][C][=C][C][=C][Ri... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCc1cc(OC)ccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 | HYKUKLNYJJRBBA-UHFFFAOYSA-N | null | null | null | COc1cccc(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)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][P][N][Branch1][C][C][C][=C][C][=Branch2][Branch1][=Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][Branch1][C][O][C][C][Branch1][Ring1][O][C][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)C[NH2+]Cc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 | RVLBBCQVPOSNBV-UHFFFAOYSA-O | null | null | null | COC(C[NH2+]Cc1ccccc1)CC(O)C(COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][S][N][Branch1][C][C][C][=C][C][=Branch2][Branch1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring2][C][Branch1][C][O][C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][O][C][C][=C][C][Branch... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC1CC1)C)COCc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C | 0 | RXOLOZUDTSFNAU-UHFFFAOYSA-N | null | null | null | CC(CC(O)C(COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)NC(C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NC1CC1 | 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][C][C][C][Ring1][=Branch1] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCCC1 | 0 | XEJNDOMRQVBSQN-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2cccc(C3CCCCC3)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][=C][C][=C][Ring1][=Branch1] | Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1ccccc1 | 0 | UMUHOBWIAFTTAO-UHFFFAOYSA-O | null | null | null | CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)C[NH2+]C1(c2ccccc2)CCCCC1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][=Branch2][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch2][Ring1][#C][C][O][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch1][N][C][Ring2][Ring1][Ring2][=O][C][=C][C][=C][... | S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(COCc1cc(ccc1)C(NC2=O)c1ccccc1)C(O)CC(C(C)C)C(=O)NC)C | 0 | BXMWIRLJJNVREQ-UHFFFAOYSA-N | null | null | null | CNC(=O)C(CC(O)C1COCc2cccc(c2)C(c2ccccc2)NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)N1)C(C)C | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][N][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][=Branch1][O][C][C][O][C][C][=C][C][Branch2][Ring2][Branch1][C][O][C][C][Branch1][#Branch1][N][C][Ring2][Ring1][=Branch1][=O][C][Branch1][C][O][C][C][Bra... | S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(OCCOC)c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)C | 0 | PVPCBXKRPVESEX-UHFFFAOYSA-N | null | null | null | COCCOC1NC(=O)c2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)NC(C(O)CC(C(=O)NCC(C)C)C(C)C)COCc2cccc1c2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][#Branch2][N][Branch1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Branch1][=Branch1][O][C][C][O][C][C][=C][C][Branch2][Ring2][Branch1][C][O][C][C][Branch1][#Branch1][N][C][Ring2][Ring1][=Branch1][=O][C][Branch1][C][O][C][C][Branch1][=... | S(=O)(=O)(N(C)c1cc2cc(c1)CCCC(OCCOC)c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)C | 0 | KSBWLAGPKYTNIN-UHFFFAOYSA-N | null | null | null | COCCOC1CCCc2cc(cc(N(C)S(C)(=O)=O)c2)C(=O)NC(C(O)CC(C(=O)NCC(C)C)C(C)C)COCc2cccc1c2 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][Branch2][C][C][=C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring2][Ring1][C][C][Branch1][C][O][C][Branch1][C][NH3+1][C][Ring2][Ring1][=... | S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH3+])C1 | 0 | RPVMIXUYCQNVRD-UHFFFAOYSA-O | null | null | null | Nc1c(F)cc(CC2CS(=O)(=O)CC([NH3+])C2O)cc1OC(C(F)(F)F)C(F)(F)F | null |
[S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch2][Ring2][Branch2][C][C][=C][C][Branch2][Ring1][Branch1][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F][=C][Branch1][C][N][C][Branch1][C][F][=C][Ring2][Ring1][C][C][Branch1][C][O][C][Branch1][P][NH2+1][C][C][C][C][Ring1]... | S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]CC2CC2OC(C)(C)C)C1 | 0 | RNURIPCMDOBQGW-UHFFFAOYSA-O | null | null | null | CC(C)(C)OC1CC1C[NH2+]C1CS(=O)(=O)CC(Cc2cc(F)c(N)c(OC(C(F)(F)F)C(F)(F)F)c2)C1O | null |
[O][C][C][Branch2][Ring1][P][N][C][=Branch1][C][=O][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][\C][=C][\C][Ring2][Ring1][Ring2][C][C][Branch1][C][O][C][NH2+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O1CC(NC(=O)c2cc(cc(c2)C(=O)NCC\C=C\C1)C)C(O)C[NH2+]Cc1ccccc1 | 0 | PEFONUZATYCZEN-XVNBXDOJSA-O | null | null | null | Cc1cc2cc(c1)C(=O)NC(C(O)C[NH2+]Cc1ccccc1)COCC=CCCNC2=O | null |
[O][C][C][C][=Branch2][Ring1][=C][=N][C][Ring1][=Branch1][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][N] | O1CCC(=NC1(C)c1cc(ccc1)-c1cc(OC)ccc1)N | 0 | KQMBMKYLPGWKDZ-UHFFFAOYSA-N | null | null | CHEMBL2380443 | null | 384,790 |
[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][NH2+1][C][C][C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring2][Ring1] | S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]CCCOC(C)(C)C)C1 | 0 | UOZTXBTUHKICSN-UHFFFAOYSA-O | null | null | null | COCC(Oc1cc(CC2CS(=O)CC([NH2+]CCCOC(C)(C)C)C2O)cc(F)c1N)C(F)(F)F | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][#Branch2][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][NH2+1][C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branc... | S(=O)(=O)(N(C)c1cc(cc(c1)C[NH2+]CC([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C | 0 | MFFYKCUQFUTDCE-UHFFFAOYSA-P | null | null | null | CC(NC(=O)c1cc(C[NH2+]CC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][=Branch1][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][Branch2][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][C][Branch1][C][NH3+1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1]... | S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])Cc1ccccc1)C(=O)NC(C)c1ccc(F)cc1)C | 0 | QGPQPROZQHDVAL-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(COCC([NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | null |
[O][Branch1][Ring1][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(CC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1 | 0 | JGZJRGKLOZBSON-UHFFFAOYSA-N | null | null | null | CCOc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | null |
[O][C][C@@][Branch1][=Branch1][N][=C][Ring1][Branch1][N][C][=C][C][=Branch2][Ring1][Branch1][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring1][=N][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][N][=C][N][=C][Ring1][=Branch1] | O1C[C@@]2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1cncnc1 | 0 | QZGOMZOGZCMFCJ-HXUWFJFHSA-N | null | null | CHEMBL2177341 | null | 366,366 |
[Cl][C][=C][C][=C][Branch1][Branch1][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][C][C][Ring1][Branch1][N][=C][Branch1][Branch1][O][C][Ring1][Branch1][N][C][=C][Ring1][=C] | Clc1ccc(nc1)C(=O)Nc1cc2c(CCC23N=C(OC3)N)cc1 | 0 | SPCACAONOMDGOG-UHFFFAOYSA-N | null | null | CHEMBL2403763 | null | 389,357 |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][=N][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][#C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NCC([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C | 0 | HVFSQSLQHUCYDO-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(C(=O)NCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][Branch1][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][=Branch1][C][Branch1][C][C][C][C][Branch1][S][C][=Branch1... | S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C(C)C)C(C(=O)NOCc2ccccc2)=C1C)C | 0 | ZVIDZRYPRXMIFU-ZGIBFIJWSA-O | null | null | null | CC1=C(C(=O)NOCc2ccccc2)C(C(C)C)C(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)=C(C)N1S(C)(=O)=O | 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][O][NH1+1][Branch1][Branch1][C][C][Ring1][=C][C][C][=C][C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][N][C] | S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OC2CCCC2)ccc1)C | 0 | FHKOQJIBPGTNPG-UHFFFAOYSA-O | null | null | null | CC1CC2(CC[NH+]1Cc1cccc(OC3CCCC3)c1)CNS(=O)(=O)N2c1cccc(F)c1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][Ring2][=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][C][C][N] | O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CCC)N | 0 | KEUNMVAAEVXRAF-UHFFFAOYSA-N | null | null | null | CCCc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | 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][#Branch2][NH1+1][Branch1][Branch1][C][C][Ring1][=C][C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][C][C][=C][C][=C][Ring1][O][C] | S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OCC(C)C)ccc1)C | 0 | GXSVXHVEJOLLKJ-UHFFFAOYSA-O | null | null | null | CC(C)COc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1 | null |
[O][C][C][Branch1][=Branch1][N][=C][Ring1][Branch1][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] | O1CC(N=C1N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1 | 0 | KUSOYGILTFFDRU-UHFFFAOYSA-N | null | null | CHEMBL2177313 | null | 366,337 |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][C][=N][C][Branch1][Ring2][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][N] | O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1cccnc1)N | 0 | IFIOZFBJWKSORP-UHFFFAOYSA-N | 123,550,154 | cid is 123550154,compound_name is 2-amino-3,6-dimethyl-6-[2-(3-pyridin-3-ylphenyl)cyclopropyl]-5H-pyrimidin-4-one,cid_paras is 123550154,Molecular_Weight is 334.4,XLogP3 is 1.5,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 3,Rotatable_Bond_Count is 3,Exact_Mass is 334.17936134,Monoisotopic_Mass is 334.... | null | CN1C(=O)CC(C)(C2CC2c2cccc(-c3cccnc3)c2)N=C1N | null |
[O][Branch1][C][C][C][=N][C][=Branch1][=Branch1][=C][N][=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(cnc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1 | 0 | UREVBXPANLJZQJ-UHFFFAOYSA-N | null | null | null | COc1cncc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)n1 | null |
[S][Branch2][Branch1][Ring2][O][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][=Branch1][C][=O][=Branch1][C][=O][C][C]... | S(Oc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)(=O)(=O)Cc1ccccc1 | 0 | NWJNHJWSZAHOBB-UHFFFAOYSA-O | null | null | null | CC([NH2+]CC(O)C(Cc1ccccc1)NC(=O)c1cccc(OS(=O)(=O)Cc2ccccc2)c1)C(=O)NC1CCCCC1 | null |
[N][=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] | n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C | 0 | GGFQOAKBKNUHNP-UHFFFAOYSA-N | null | null | CHEMBL2180019 | null | 367,686 |
[Cl][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=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(cc(F)c1)-c1cc(ccc1)C12N=C(OC1COCC2)N | 0 | WYLIFUWUAVAEQH-UHFFFAOYSA-N | null | null | null | NC1=NC2(c3cccc(-c4cc(F)cc(Cl)c4)c3)CCOCC2O1 | null |
[O][Branch1][Ring2][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(CCC)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1 | 0 | JFQVXRRRYVYKSU-UHFFFAOYSA-N | null | null | null | CCCOc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | null |
[S][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] | s1cccc1-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1 | 0 | FVNUEGWIOHYACJ-UHFFFAOYSA-N | null | null | null | Cn1c(N)nc(C2CC2c2ccc(-c3cccs3)cc2)cc1=O | null |
[O][Branch1][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)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1 | 0 | LUXRTFYGLHAVBS-UHFFFAOYSA-N | null | null | null | COc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][P][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][S][C][=Branch1][C][=O][N][O][C][C][=C][C][=C][... | S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C)C(C(=O)NOCc2ccccc2)=C1C)C | 0 | CNJOYBDRTQWXKI-JAMKYWPSSA-O | null | null | null | CC1=C(C(=O)NOCc2ccccc2)C(C)C(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)=C(C)N1S(C)(=O)=O | null |
[S][Branch1][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] | S(C)c1cc(ccc1)-c1ccc(cc1)C1CC1C=1N=C(N)N(C)C(=O)C=1 | 0 | HITRDHOZMYOHCH-UHFFFAOYSA-N | null | null | null | CSc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | null |
[O][Branch2][=Branch1][=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][S][C][=Branch1][C][=O][N][O][C][C][=C][C][=C][C][=... | O(C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@H](C)C(C(=O)NOCc2ccccc2)=C1C)C | 0 | BXCHXBQOUXEKRO-YNOBPPCASA-O | null | null | null | COC(=O)CN1C(C)=C(C(=O)NOCc2ccccc2)C(C)C(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)=C1C | null |
[O][Branch2][=Branch1][=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][S][C][=Branch1][C][=O][N][O][C][C][=C][C][=C][C][... | O(C(=O)CN1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C)C(C(=O)NOCc2ccccc2)=C1C)CC | 0 | YTKRBAXKPYDSRW-MXUAVAHLSA-O | null | null | null | CCOC(=O)CN1C(C)=C(C(=O)NOCc2ccccc2)C(C)C(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)=C1C | null |
[O][=C][Branch2][Ring2][P][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][C][O][C][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=... | O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C)c1ccc([N+](=O)[O-])cc1 | 0 | DJFBJFNKECFROO-FBZFJNBBSA-N | null | null | CHEMBL1087736 | null | 220,211 |
[F][C][=C][C][=Branch1][=Branch1][=C][N][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][Branch1][S][N][=C][Branch1][C][N][C@@H1][N][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C] | Fc1cc(cnc1)-c1cc(ccc1)C1(N=C(N)[C@@H]2N1CCCC2)C | 0 | LXQPUHUACOXCSI-DUSLRRAJSA-N | null | null | null | CC1(c2cccc(-c3cncc(F)c3)c2)N=C(N)C2CCCCN21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][Ring2][N][C][Branch1][C][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][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C@H1][Branch1][N][C@H1][Branch1][C][O][C][NH2+1][C][C][C][Ring... | S(=O)(=O)(N1C(C)=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C)C | 0 | SDVIJSYVKMOBBP-WFWYVRNUSA-O | null | null | null | CC1=C(C(=O)NC(C)c2ccccc2)C(C)C(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)=C(C)N1S(C)(=O)=O | null |
[O][Branch2][Branch1][=N][C][=Branch1][C][=O][C][C@@H1][Branch1][C][C][C][=Branch2][Ring1][Ring2][=C][N][Branch1][N][C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=O][C][=Ring1][=C][C][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][=Branc... | O(C(=O)C=1[C@@H](C)C(=CN(CC(OC(C)C)=O)C=1C)C(=O)N[C@H]([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)Cc1ccccc1 | 0 | JADFFYUVUDGVFO-KEPSJGTLSA-O | null | null | null | CC1=C(C(=O)OCc2ccccc2)C(C)C(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)=CN1CC(=O)OC(C)C | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][Branch1][N][C][Branch1][C][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][Ring1][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... | S(=O)(=O)(N1C(C)=C(C(=O)N[C@H](C)c2ccccc2)[C@@H](CC)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C1C)C | 0 | QHBMSDGVMGLBIY-WGCRQIBSSA-O | null | null | null | CCC1C(C(=O)NC(C)c2ccccc2)=C(C)N(S(C)(=O)=O)C(C)=C1C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][P][N][Branch1][C][C][C][=C][C][=Branch2][Ring2][Ring1][=C][C][Branch2][Ring1][#Branch2][N][N][=N][C][=Branch1][Ring2][=C][Ring1][Branch1][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][C][=Branch1][C... | S(=O)(=O)(N(C)c1cc(cc(-n2nnc(c2)C([NH3+])(Cc2ccccc2)C)c1)C(=O)NC(C)c1ccc(F)cc1)C | 0 | XISQCJSAFXBFSY-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(N(C)S(C)(=O)=O)cc(-n2cc(C(C)([NH3+])Cc3ccccc3)nn2)c1)c1ccc(F)cc1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][#Branch2][=N][C][Branch1][Ring2][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][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)(C)C1CC1c1cc(ccc1)-c1cc(NC(=O)C)ccc1)N | 0 | ULWMOJJBDFGCHT-UHFFFAOYSA-N | null | null | null | CC(=O)Nc1cccc(-c2cccc(C3CC3C3(C)CC(=O)N(C)C(N)=N3)c2)c1 | null |
[N][=C][C][=Branch1][=Branch1][=C][N][=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][=C][C][=C][C][=C][Ring1][=Branch1] | n1cc(cnc1)-c1cc(ccc1)C1(N=C(C(C)C)C(=N1)N)c1ccccc1 | 0 | JBCUFKPVMAMCAR-UHFFFAOYSA-N | null | null | CHEMBL2180020 | null | 367,687 |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring1][Branch2][=N][C][Branch1][Ring2][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | O=C1N(C)C(=NC(C1)(C)C1CC1c1ccccc1)N | 0 | YBXYDJCRBQOXMI-UHFFFAOYSA-N | null | null | null | CN1C(=O)CC(C)(C2CC2c2ccccc2)N=C1N | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][=N][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][#C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=... | S(=O)(=O)(N(C)c1cc(cc(c1)CNC(=O)C([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C | 0 | LAZFBWADBQXRED-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(CNC(=O)C([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | 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][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCC(CC1)c1ccccc1 | 0 | LNBSMZJNSGKBLJ-UHFFFAOYSA-O | null | null | null | O=C(C1C[NH2+]CC1c1ccccc1Br)N1CCC(c2ccccc2)CC1 | null |
[O][=C][Branch2][Ring1][Ring1][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][NH2+1][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C(N1CCC(CC1)c1ccccc1)C1C[NH2+]CC1c1ccccc1 | 0 | GWNMKQNNLDJEDC-UHFFFAOYSA-O | null | null | null | O=C(C1C[NH2+]CC1c1ccccc1)N1CCC(c2ccccc2)CC1 | null |
[F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][\C][=C][\C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Branch1][C@@H1][Branch1][C][O][C][C@H1][Branch1][N][C][=Branch1][C][=O][N][C][C][Br... | FC(F)(F)c1ccc(cc1)\C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C | 0 | IUNZFUUAUQCURY-QCUZZJFWSA-N | 16,741,878 | cid is 16741878,compound_name is (2R,4S,5S)-4-hydroxy-2,7-dimethyl-N-(2-methylpropyl)-5-[[(2S)-3-phenyl-2-[[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]amino]propanoyl]amino]octanamide,cid_paras is 16741878,Molecular_Weight is 603.7,XLogP3 is 6.5,Hydrogen_Bond_Donor_Count is 4,Hydrogen_Bond_Acceptor_Count is 7,Rotata... | CHEMBL1098682 | null | 220,221 |
[Br][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][=Branch2] | Brc1cc(ccc1)CCC=1N=C(N)N(C)C(=O)C=1 | 0 | QKBCDBDMTIPQQI-UHFFFAOYSA-N | 11,645,215 | cid is 11645215,compound_name is 2-Amino-6-[2-(3-bromophenyl)ethyl]-3-methylpyrimidin-4(3H)-one,cid_paras is 11645215,Molecular_Weight is 308.17,XLogP3 is 1.8,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 2,Rotatable_Bond_Count is 3,Exact_Mass is 307.03202,Monoisotopic_Mass is 307.03202,Topological_Pol... | CHEMBL2169930 | null | 365,072 |
[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][#C][N][=C][Branch1][C][N][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C] | O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(N)CN1C(=O)C)C | 0 | SQWQHNDHYHUWMQ-UHFFFAOYSA-N | null | null | CHEMBL2380457 | null | 384,804 |
[O][Branch1][C][C][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][=C][C][=C][Ring1][=Branch1] | O(C)c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1ccccc1 | 0 | XIYBKNUQOILLJU-LJQANCHMSA-O | null | null | null | COc1cccc(C2(c3ccccc3)[NH+]=C(N)N3CCCN=C32)c1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][Ring2][=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][C][#N][N] | O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CC#N)N | 0 | RYWRZWWVMHYEEG-UHFFFAOYSA-N | null | null | null | Cn1c(N)nc(C2CC2c2ccc(-c3cccc(CC#N)c3)cc2)cc1=O | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][=Branch1][=N][C][Branch1][Ring2][C][Ring1][#Branch1][Branch1][C][C][C][C][C][Ring1][Ring1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][O][N] | O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)-c1cc(ccc1)CO)N | 0 | FFRPKTRUDKKYLB-UHFFFAOYSA-N | null | null | null | CN1C(=O)CC(C)(C2CC2c2cccc(-c3cccc(CO)c3)c2)N=C1N | 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][Branch1][P][NH1+1][Branch1][Branch1][C][C][Ring1][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1ccccc1)C | 0 | JTQJHALTNLOPJB-UHFFFAOYSA-O | null | null | null | CC1CC2(CC[NH+]1Cc1ccccc1)CNS(=O)(=O)N2c1cccc(F)c1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][=Branch1][=Branch2][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][Branch2][Ring1][Branch2][C][Branch1][S][C][=Branch1][C][=O][N][O]... | S(=O)(=O)(N1C(C)=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H](C(C(=O)NOCc2ccccc2)=C1C)c1ccccc1)C | 0 | APLQMRZTRIZQPN-HHMOXRITSA-O | null | null | null | CC1=C(C(=O)NOCc2ccccc2)C(c2ccccc2)C(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)=C(C)N1S(C)(=O)=O | null |
[F][C][Branch1][C][F][Branch1][C][F][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][=C][C][=C][Ring1][=Branch1] | FC(F)(F)c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1ccccc1 | 0 | MVTVKWUNLOATLP-UHFFFAOYSA-O | null | null | null | NC1=[NH+]C(c2ccccc2)(c2cccc(C(F)(F)F)c2)C2=NCCCN21 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][#Branch2][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][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][... | S(=O)(=O)(N(C)c1cc(cc(c1)COCC([NH3+])(Cc1ccccc1)CC)C(=O)NC(C)c1ccc(F)cc1)C | 0 | SWTIOLBIXUAGFK-UHFFFAOYSA-O | null | null | null | CCC([NH3+])(COCc1cc(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][=C][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][S][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch2][Ring1][Ring2][O][C][C][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][NH3+1][=O][C][=Branch1][C][=O][N][C][Branch1][C][C][C]... | S(=O)(=O)(N(C)c1cc(cc(c1)C(OCC(O)(Cc1ccccc1)C[NH3+])=O)C(=O)NC(C)c1ccc(F)cc1)C | 0 | WWWYAFACATVPMH-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(C(=O)OCC(O)(C[NH3+])Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][#Branch2][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Branch1][C][NH3+1][Branch1][#Branch2][C][C][=C][C][=C][... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)CCCC([NH3+])(Cc1ccccc1)CO)C | 0 | LRCBUQIMNATGBU-UHFFFAOYSA-O | null | null | null | CC(NC(=O)c1cc(CCCC([NH3+])(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | 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][Branch1][O][C][C][C][=C][C][=C][Ring1][#Branch2][C] | S1(=O)(=O)NCC2(N1c1cc(F)ccc1)CC([NH+](CC2)Cc1cc(OCCC)ccc1)C | 0 | KMPNAVMNUBHZKH-UHFFFAOYSA-O | null | null | null | CCCOc1cccc(C[NH+]2CCC3(CNS(=O)(=O)N3c3cccc(F)c3)CC2C)c1 | null |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][Branch2][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][Branch... | O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C=1[C@H](CCC)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=1C)C)Cc1ccccc1 | 0 | TYNIQBHKVGZKJG-YKILCQELSA-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+]Cc1cccc(OC)c1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][Ring1][=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][C][N] | O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CC)N | 0 | XQRORLDBJBDWQK-UHFFFAOYSA-N | null | null | null | CCc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | null |
[O][Branch1][C][C][C][=C][C][=C][Branch1][Branch1][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][P][N][=C][Branch1][C][N][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][=Branch2][C] | O(C)c1ccc(cc1)-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C | 0 | GZARJCKECXNHAL-UHFFFAOYSA-N | null | null | null | COc1ccc(-c2cccc(C3CC3C3(C)CC(=O)N(C)C(N)=N3)c2)cc1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][Ring2][=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][O][C][N] | O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)COC)N | 0 | FMNYFEWMCRSGEK-UHFFFAOYSA-N | null | null | null | COCc1cccc(-c2ccc(C3CC3c3cc(=O)n(C)c(N)n3)cc2)c1 | null |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring2][Ring2][=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][C][O][N] | O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(ccc1)CCO)N | 0 | RPQMGFMILRERQM-UHFFFAOYSA-N | null | null | null | Cn1c(N)nc(C2CC2c2ccc(-c3cccc(CCO)c3)cc2)cc1=O | null |
[O][Branch2][Branch1][=C][C][=Branch1][C][=O][C][=C][N][Branch2][Ring2][=Branch2][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][C][C][Branch1][#Branch1][O][C][Branc... | O(C(=O)C1=CN(C=C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)[C@@H]1CCC)CC(OC(C)C)=O)C(C)(C)C | 0 | KKEZYCVDBBSKPD-SAAIGDAKSA-O | null | null | null | CCCC1C(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)=CN(CC(=O)OC(C)C)C=C1C(=O)OC(C)(C)C | null |
[S][=Branch1][C][=O][=Branch1][C][=O][Branch2][Branch1][=N][N][Branch1][C][C][C][=C][C][=Branch2][Ring1][#C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][B... | S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NCC(O)(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C | 0 | AIDCSWYNABJDHJ-UHFFFAOYSA-N | null | null | null | CC(NC(=O)c1cc(C(=O)NCC(O)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1 | null |
[S][C][=C][Branch1][=Branch1][N][=C][Ring1][Branch1][N][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2] | s1cc(nc1N)C1(CCCC1)c1ccc(OC)cc1 | 0 | CKMNYFMEILPBLI-UHFFFAOYSA-N | 11,608,786 | cid is 11608786,compound_name is 4-(1-(4-Methoxyphenyl)cyclopentyl)thiazol-2-amine,cid_paras is 11608786,Molecular_Weight is 274.4,XLogP3 is 3.9,Hydrogen_Bond_Donor_Count is 1,Hydrogen_Bond_Acceptor_Count is 4,Rotatable_Bond_Count is 3,Exact_Mass is 274.11398438,Monoisotopic_Mass is 274.11398438,Topological_Polar_Surfa... | CHEMBL449357 | null | 179,673 |
[O][=C][N][Branch1][C][C][C][=Branch2][Ring1][#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][C][=C][Ring1][=Branch1][N] | O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1ccccc1)N | 0 | DBMVKTRRCAVWIY-UHFFFAOYSA-N | null | null | null | Cn1c(N)nc(C2CC2c2ccc(-c3ccccc3)cc2)cc1=O | null |
[O][Branch1][C][C][C][=C][C][=Branch1][=Branch1][=C][C][=C][Ring1][=Branch1][C][NH2+1][C][C@@H1][Branch1][C][O][C@@H1][Branch2][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][... | O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C1=CN(CC(OC(C)C)=O)C(C)=C(C(=O)C)[C@H]1C)Cc1ccccc1 | 0 | OCFFIGQYGKBNEY-TVNVSJRUSA-O | null | null | null | COc1cccc(C[NH2+]CC(O)C(Cc2ccccc2)NC(=O)C2=CN(CC(=O)OC(C)C)C(C)=C(C(C)=O)C2C)c1 | null |
[F][C][=C][C][Branch2][Branch1][=N][N][C][C@@H1][Branch1][C][O][C@@H1][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C][Branch1][=Branch1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][Branch1][N][C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=O][C][=Ring1][P][C][C][C][C][=C][C][=C]... | Fc1cc(NC[C@@H](O)[C@@H](NC(=O)C=2[C@H](C)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=2C)C)Cc2ccccc2)ccc1 | 0 | LGSJTMUEVUBNRI-JTOILGAVSA-N | null | null | null | CC(=O)C1=C(C)N(CC(=O)OC(C)C)C(C)=C(C(=O)NC(Cc2ccccc2)C(O)CNc2cccc(F)c2)C1C | null |
[O][Branch1][C][C][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][... | O(C)c1cc(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 | ODSVUOPSLHETDS-MJSOWUPRSA-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(OC)c1 | null |
[Cl][C][=C][C][=Branch1][=Branch2][=C][C][Branch1][C][F][=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] | Clc1cc(cc(F)c1)-c1cc(ccc1)C12N=C(OC1CCCC2)N | 0 | KMNYJUYNJBNGQM-UHFFFAOYSA-N | null | null | null | NC1=NC2(c3cccc(-c4cc(F)cc(Cl)c4)c3)CCCCC2O1 | null |
[O][Branch2][Branch1][S][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][C][N][Branch1][#Branch2][C][C][C][O][C][=Branch1][C][=O][C][C][=Ring2][... | O(C(=O)C=1[C@@H](C)C(C(=O)N[C@H]([C@H](O)C[NH2+]C2CC2)Cc2ccccc2)=C(N(CCCOC(=O)C)C=1C)C)Cc1ccccc1 | 0 | MJTFMNRKYZIKMT-IZDARVJKSA-O | null | null | null | CC(=O)OCCCN1C(C)=C(C(=O)NC(Cc2ccccc2)C(O)C[NH2+]C2CC2)C(C)C(C(=O)OCc2ccccc2)=C1C | null |
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