mol_id stringlengths 2 19 | smiles stringlengths 4 2.49k | safe stringlengths 7 2.49k | source stringclasses 2
values |
|---|---|---|---|
119753950 | C=CCN(CC(=O)N(CC)C1CCS(=O)(=O)C1)S(C)(=O)=O | C17CCS(=O)(=O)C1.C4C2=O.S6(C)(=O)=O.C=CC3.N346.N257.C5C | unichem |
146858556 | OC(CCSc1ccccc1Br)=NCc1ccc2c(c1)CNC2 | c14ccc2c(c1)CNC2.OC(CC3)=NC4.c15ccccc1Br.S35 | unichem |
ZINC000989893008_1 | C[C@@H]1C[C@H]1C(=O)N2CCC(CC2)[NH2+]Cc3nc(no3)C(C)(C)C | N14CCC6CC1.c18nc9no1.C[C@@H]1C[C@H]17.C9(C)(C)C.C47=O.[NH2+]56.C58 | zinc20 |
ZINC000342036267_1 | c1c(c(cc(c1Br)F)F)NC(=O)N[C@@H]2CCC(=O)NC2 | c1c5c(F)cc(F)c1Br.[C@@H]16CCC(=O)NC1.C34=O.N35.N46 | zinc20 |
ZINC001218282238_1 | CCc1cc(c(cc1Br)F)O[C@H]2C[C@H]3CC[C@H]([C@H]2F)[NH2+]3 | c16cc5c(F)cc1Br.[C@H]14C[C@H]2CC[C@@H]([NH2+]2)[C@H]1F.CC6.O45 | zinc20 |
104749927 | CCC[C@@H]1CC[C@H](N)[C@H](N2CCCC[C@@H]2CC)C1 | [C@@H]15CC[C@H](N)[C@H]3C1.N13CCCC[C@@H]14.CCC5.C4C | unichem |
ZINC000065407686_1 | c1ccc(cc1)CC[NH+]2CCN(CC2)c3nccc(n3)N4CC[C@H](C4)O | [NH+]15CCN6CC1.c16nccc7n1.c1ccc8cc1.N17CC[C@@H](O)C1.C8C5 | zinc20 |
ZINC001194745336_1 | CCCCCCCCOC(=O)Nc1ccc(cc1)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O | [C@@H]16O[C@H]9[C@H](O)[C@H](O)[C@H]1O.CCCCCCCC5.c18ccc7cc1.C34=O.O35.N48.O67.C9O | zinc20 |
ZINC000807847492_1 | c1ccc(cc1)/C=C/C(=O)N2CCC(CC2)C(=O)N3Cc4ccccc4CO3 | C6(=O)N1Cc2ccccc2CO1.c1ccc(C=7)cc1.N15CCC6CC1.C=7C5=O | zinc20 |
ZINC000328710603_1 | c1nc2n(n1)C[C@H](CC2)[NH2+][C@@H]3CC[C@H](C3)C#N | c1nc2n(n1)C[C@@H]4CC2.[C@@H]15CC[C@@H](C#N)C1.[NH2+]45 | zinc20 |
ZINC000813827994_1 | CC[C@H](C)CONC(=O)N1CC[C@](C1)(C#N)F | N12CC[C@@](F)(C#N)C1.CC[C@H](C)C3.O3NC2=O | zinc20 |
ZINC000823007010_1 | c1ccc2c(c1)CC[C@]3(O2)CCN(C3)C(=O)[C@@H]4C[NH+]5CCC[C@@H]5CO4 | c1ccc2c(c1)CC[C@@]1(CCN6C1)O2.[C@@H]17C[NH+]2CCC[C@@H]2CO1.C67=O | zinc20 |
ZINC001602735249_1 | C/C(=C/C(=O)N1CCC(CC1)N2C[C@H](CC2=O)C(=O)[O-])/C[NH+]3CCOCC3 | N14CCC8CC1.N18C[C@@H]6CC1=O.[NH+]15CCOCC1.CC=7C5.C=7C4=O.C6(=O)[O-] | zinc20 |
ZINC001023540476_1 | c1c(n[nH]c1C(=O)N2C[C@H]([C@@H](C2)O)NC(=O)Cc3cncnc3)C(F)F | N14C[C@@H]6[C@H](O)C1.c1c8n[nH]c17.c19cncnc1.C5(=O)C9.C47=O.C8(F)F.N56 | zinc20 |
ZINC000633713694_1 | CC[C@H](c1ccccc1)C(=O)N[C@@H]2CCO[C@H]2c3ccccc3 | CC[C@H]6C4=O.c16ccccc1.[C@@H]15CCO[C@H]17.c17ccccc1.N45 | zinc20 |
ZINC001590084245_1 | CC1(C[C@H](C(O1)(C)C)[NH2+]Cc2ccc(cc2Br)c3n[n-]nn3)C | CC1(C)C[C@@H]5C(C)(C)O1.c16ccc7cc1Br.c17nn[n-]n1.[NH2+]45.C46 | zinc20 |
ZINC000806894451_1 | CC1(CCC[C@H]1NC(=O)C(=O)N2CCC(CC2)[C@@H](c3ccc(cc3)Cl)O)C | CC1(C)CCC[C@H]16.N15CCC7CC1.c18ccc(Cl)cc1.C4(=O)C5=O.[C@H]78O.N46 | zinc20 |
ZINC000665831111_1 | C[C@@H](C(=O)Nc1ccc(nc1)N2CCCCC2)n3cnc4c3ncnc4N | n18cnc2c(N)ncnc21.c17ccc6nc1.N16CCCCC1.C[C@H]8C5=O.N57 | zinc20 |
ZINC000918621209_1 | C[C@@H]1C(=O)N(NC(=[NH+]1)C(=O)NCc2cccc(c2)N3CCOC3=O)c4ccccc4 | C[C@H]1[NH+]=C(C5=O)NN8C1=O.c17cccc9c1.N19CCOC1=O.c18ccccc1.N56.C67 | zinc20 |
ZINC001712063652_1 | C[C@H](CC#N)N(C)c1nnc(n1CC(C)(C)[NH+]2CCC(CC2)OC)CSc3ccc(cc3)Cl | c18nnc%10n19.[NH+]16CCC4CC1.c1%11ccc(Cl)cc1.C[C@@H]5CC#N.C9C6(C)C.N58C.O4C.C7%10.S7%11 | zinc20 |
ZINC000628110992_1 | COc1ccc(cn1)[C@H](C2CC2)NC(=O)C(=O)Nc3ccc4c(c3)C(=O)CCC4 | c19ccc2c(c1)C(=O)CCC2.c17ccc%11cn1.C5(=O)C6=O.[C@H]8%10%11.C1%10CC1.CO7.N58.N69 | zinc20 |
ZINC000564515300_1 | Cc1cc(on1)CS(=O)(=O)N2CC[NH+](C[C@@H](C2)C)C3CCC3 | N14CC[NH+]5C[C@H](C)C1.Cc1cc6on1.C6S4(=O)=O.C15CCC1 | zinc20 |
93907227 | CCNCCOc1cc(Br)c(F)cc1[N+](=O)[O-] | c13cc(Br)c(F)cc1[N+](=O)[O-].C5C2.CC4.N45.O23 | unichem |
ZINC001251457545_1 | CC(C)(C)OC(=O)N1CC[C@](C1)(C[NH2+]CCOCCOCCOCCOCCOCCO)O | N1%10CC[C@]9(O)C1.CC%11(C)C.C2%10=O.C8C%12.C%13C%14.C%15C%16.C%17C3.C4C5.C6CO.O2%11.C79.[NH2+]78.O%12%13.O%14%15.O%16%17.O34.O56 | zinc20 |
ZINC000030703234_1 | Cc1csc(n1)N2CCN(CC2)C(=O)C[C@@H]3c4ccccc4C=CN3C(=O)C | C5(=O)C[C@@H]1c2ccccc2C=CN16.N17CCN5CC1.Cc1csc7n1.C6(C)=O | zinc20 |
ZINC001138017159_1 | Cc1ccc(c2c1cccc2)CN3CC(C3)[NH+]4CCN(C(=O)C4)C | Cc1ccc7c2ccccc12.[NH+]16CCN(C)C(=O)C1.N15CC6C1.C57 | zinc20 |
ZINC001552550798_1 | CCn1ccnc1[C@H]2[C@H](CCCO2)C(=O)NCCc3cscn3 | [C@@H]19OCCC[C@@H]16.n17ccnc19.c18cscn1.C46=O.C5C8.CC7.N45 | zinc20 |
ZINC000799975520_1 | Cc1c(sc(n1)c2ccc(cc2F)OC)C(=O)N[C@H](C)c3ccc[nH]3 | c19ccc5cc1F.Cc1nc9sc17.c18ccc[nH]1.C47=O.[C@H]68C.O5C.N46 | zinc20 |
ZINC000330486178_1 | CC(C)C(=O)N1CCCC[C@@H]1C(=O)NC[C@@H](C[NH+]2CCOCC2)O | N13CCCC[C@@H]17.[NH+]16CCOCC1.CC(C)C3=O.C5[C@H](O)C6.C47=O.N45 | zinc20 |
117594479 | CCC(N=C(O)COc1cccc(O)c1C)C(=O)O | CCC(N=C(O)C2)C(=O)O.c13cccc(O)c1C.O23 | unichem |
ZINC000573488667_1 | CN([C@H](C[NH3+])C1CC1)C(=O)c2cc(c[nH]2)S(=O)(=O)NCCOC | c18cc(S7(=O)=O)c[nH]1.[C@H]59C[NH3+].CN35.C19CC1.C38=O.C6C4.N67.O4C | zinc20 |
ZINC001696347442_1 | CCOCc1nnc(n1CCc2ccc(c(c2)OC)C)N3CCOC([C@H]3C)(C)C | N17CCOC(C)(C)[C@H]1C.c1%10ccc(C)c6c1.c19nnc7n18.C8C%10.CC4.O45.C59.O6C | zinc20 |
119767572 | CC(=O)N(CC(=O)N1CCN(c2ncccn2)CC1)Cc1ccc(C)cc1 | N14CCN7CC1.c18ccc(C)cc1.c17ncccn1.C5C4=O.CC3=O.N356.C68 | unichem |
ZINC001663776477_1 | Cc1cccc(c1)NC(=O)N2CC[NH+](CC2)CC(C)(C)c3ccc(c(c3)OC)OC | c1%10ccc7c6c1.Cc1cccc9c1.N15CC[NH+]8CC1.C8C%10(C)C.C45=O.N49.O6C.O7C | zinc20 |
ZINC001060450679_1 | CC(C)CCCC(=O)N1CC[C@@H](C1)CCNC(=O)[C@@H]2COCCO2 | CC(C)CCCC3=O.N13CC[C@H]7C1.[C@@H]16COCCO1.C7C5.C46=O.N45 | zinc20 |
ZINC000433375025_1 | C[C@@H]1CCN([C@@H](C1)c2ccco2)C(=O)c3nc(on3)c4ccccc4 | C[C@@H]1CCN5[C@H]7C1.c16noc8n1.c18ccccc1.c17ccco1.C56=O | zinc20 |
ZINC000930297718_1 | C[C@@H]1Cc2cc(ccc2O1)CNC(=O)C(=O)NC[C@@H](C(C)C)OC | C[C@@H]1Cc2cc8ccc2O1.C7[C@H]5C(C)C.C3(=O)C4=O.C68.N36.N47.O5C | zinc20 |
ZINC001277213900_1 | c1c(cnc(n1)Cl)C[NH+]2[C@@H]3CC[C@@H]2[C@H](C3)C(=O)N4CC(C4)CC#N | [NH+]16[C@@H]2CC[C@@H]1[C@@H]7C2.c1nc(Cl)ncc19.N15CC8C1.C57=O.C8C#N.C69 | zinc20 |
ZINC000481564589_1 | CCc1nnc(o1)c2ccc(cc2)NS(=O)(=O)c3ccc(cn3)C(F)(F)F | S4(=O)(=O)c1ccc7cn1.c18ccc5cc1.c16nnc8o1.C7(F)(F)F.CC6.N45 | zinc20 |
ZINC001486749341_1 | Cc1ccoc1C(=O)N(C)CC(C)(C)CNC(=O)c2csnn2 | Cc1ccoc17.C5C(C)(C)C6.c18csnn1.C37=O.N35C.C48=O.N46 | zinc20 |
ZINC000926372281_1 | C[C@@H](CC(C)(C)C#N)[NH2+][C@@H]1CCCN(C1)C(=O)Cc2ccccc2 | C[C@H]4CC(C)(C)C#N.[C@@H]15CCCN3C1.c16ccccc1.C3(=O)C6.[NH2+]45 | zinc20 |
ZINC000337372795_1 | CC(C)Oc1cccc(n1)C(=O)N2CC(=O)NCC2(C)C | N13CC(=O)NCC1(C)C.c15cccc6n1.CC4C.C36=O.O45 | zinc20 |
ZINC001832095997_1 | Cn1cc(c(n1)OC)C(=O)N2CCC(CC2)[C@H]3CCCCN3C(=O)/C=C/c4cnc[nH]4 | Cn1cc8c7n1.N15CCC%10CC1.[C@H]1%10CCCCN16.C=9c1cnc[nH]1.C6(=O)C=9.C58=O.O7C | zinc20 |
ZINC000795589055_1 | C[C@@H](c1ccccc1)C(=O)OCC(=O)C2(CC2)C | c16ccccc1.C[C@@H]6C3=O.C4C5=O.C15(C)CC1.O34 | zinc20 |
ZINC000514016547_1 | CCc1nc(no1)CN([C@@H]2CCN(C2)C(=O)N[C@H](C)[C@@H](C)c3ccccc3)C(=O)C | c1%10nc%11no1.[C@@H]19CCN4C1.c1%12ccccc1.[C@@H]8(C)[C@H]%12C.N679.C45=O.C6(C)=O.CC%10.C7%11.N58 | zinc20 |
172283253 | Cc1cc([N+](=O)[O-])ccc1-c1cccc(-c2c(-c3cc([N+](=O)[O-])ccc3C)ccc([N+](=O)[O-])c2-c2cccc(-c3ccccc3)c2)c1 | c15c6ccc([N+](=O)[O-])c17.Cc1cc([N+](=O)[O-])ccc14.c16cc([N+](=O)[O-])ccc1C.c14cccc5c1.c17cccc8c1.c18ccccc1 | unichem |
ZINC001223484971_1 | CCCCOC[C@@H](C)OC[C@H](C)OCc1cc(cc(c1)OC)C(=O)OC | c13cc%10cc%11c1.CCCC4.C5[C@H]6C.C7[C@@H]8C.C2%11=O.O45.O67.O89.C93.O%10C.O2C | zinc20 |
103272451 | Cc1ccc(Cl)cc1N=C(O)Cc1nc(CCN)cs1 | Cc1ccc(Cl)cc1N=C(O)C2.c12nc3cs1.C3CN | unichem |
ZINC001416638715_1 | CCCc1cc(no1)C(=O)N(C)CCN(C)C(=O)CN(C)C(=O)C | c19cc8no1.C3(=O)C7.CCC9.C28=O.N25C.C5C6.N36C.N47C.C4(C)=O | zinc20 |
ZINC000891800256_1 | COc1ccc(c(c1OC)O)C[NH+]2CCC(CC2)NC(=O)NC3CCCCC3 | c16ccc%11c(O)c17.[NH+]18CCC9CC1.C1%10CCCCC1.C45=O.CO6.O7C.C8%11.N49.N5%10 | zinc20 |
ZINC000939740734_1 | Cc1[nH]c(c[nH+]1)C(=O)N[C@@H]2CCN(C2)C(=O)[C@H]3CCc4[nH+]ccn4C3 | [C@H]19CCc2[nH+]ccn2C1.Cc1[nH]c8c[nH+]1.[C@@H]17CCN6C1.C58=O.C69=O.N57 | zinc20 |
ZINC000653656516_1 | C[C@@H]1CC[C@@H]([C@H](C1)[C@H]2CCCC[NH+]2CCc3c4ccccc4on3)O | c16noc2ccccc12.C[C@@H]1CC[C@H](O)[C@@H]7C1.[C@H]17CCCC[NH+]15.C5C6 | zinc20 |
65618518 | COc1cccc(CC(=O)N2CCC(N=C(O)[C@H]3C[C@@H]3c3cccc(Br)c3)CC2)c1 | N14CCC(N=C(O)[C@H]2C[C@@H]27)CC1.c15cccc6c1.c17cccc(Br)c1.C6C4=O.CO5 | unichem |
ZINC000231749532_1 | Cc1c(sc2c1c(ncn2)N[C@@H](C)CC(F)(F)F)C | Cc1c(C)sc2ncnc4c12.[C@H]3(C)CC(F)(F)F.N34 | zinc20 |
74897209 | CCOc1ccc2c(C(C=O)c3ccccn3)ccnc2c1 | c15ccc2c7ccnc2c1.c16ccccn1.C67C=O.CC4.O45 | unichem |
4904095 | Cc1ccc(S(=O)(=O)c2c(C)c(C)n(C(C)C)c2NC(=O)c2cccs2)cc1 | Cc1ccc(S(=O)(=O)c2c(C)c(C)n6c24)cc1.c15cccs1.C6(C)C.C35=O.N34 | unichem |
146380973 | CCN1CCN(Cc2ccc(NC(=O)C3CCCC(N)C3)cc2)CC1 | N15CCN6CC1.c19ccc7cc1.C18CCCC(N)C1.C48=O.CC5.C69.N47 | unichem |
ZINC001109676367_1 | Cc1cc(c(nc1)C(=O)N(C)CCCNc2ncc(cn2)F)C | Cc1cnc7c(C)c1.c16ncc(F)cn1.C4CC5.C37=O.N34C.N56 | zinc20 |
44878168 | C=C(C)COc1ccc(C2(C)Nc3ccccc3C(=O)N2CCCOC)cc1 | C18(C)Nc2ccccc2C(=O)N17.c16ccc8cc1.C=C(C)C4.C7CC5.O46.O5C | unichem |
ZINC000431671890_1 | Cn1c(c(n(c1=O)CCC2Cc3ccccc3C2)[O-])Cc4ccccc4 | Cn1c6c([O-])n5c1=O.C17Cc2ccccc2C1.c18ccccc1.C5C7.C68 | zinc20 |
ZINC001153907202_1 | CC[C@]1(CCNC1=O)C(=O)NC[C@@H](C)[NH+](CC)CC(C)C | [C@@]178CCNC1=O.C3[C@H]4C.C6C(C)C.C27=O.[NH+]456.CC8.N23.C5C | zinc20 |
ZINC001214227010_1 | CCn1c(c(nn1)C)C[NH2+][C@@H]2CN(C[C@H]2C)C(=O)CNC(=O)OC | n19nnc(C)c1%10.[C@@H]18CN4C[C@H]1C.C4(=O)C7.C35=O.CC9.C6%10.[NH2+]68.N57.O3C | zinc20 |
ZINC001697122717_1 | CC1CCC(CC1)N(C)c2nnc(n2C[C@H](C)OC)[C@@H]3CCCN(C3)C(=O)OC(C)(C)C | CC1CCC9CC1.c18nnc%11n1%10.[C@@H]1%11CCCN5C1.C%10[C@@H]6C.C7(C)(C)C.N89C.C45=O.O6C.O47 | zinc20 |
ZINC000814882767_1 | CC(CCCO)N=Nc1ccc(cc1)C(F)(F)F | CC(CCCO)N=Nc1ccc2cc1.C2(F)(F)F | zinc20 |
ZINC001647155688_1 | c1cc(oc1)c2nc(cs2)C(=O)N3CC[C@H](C3)N4CCCC4=O | c18nc6cs1.N15CC[C@@H]7C1.N17CCCC1=O.c1coc8c1.C56=O | zinc20 |
ZINC000994659817_1 | C[C@H]1C[C@@H]1C(=O)N2C[C@H]([C@@H](C2)CNC(=O)c3cc(cc4c3nccc4)F)C | c19cc(F)cc2cccnc12.N15C[C@@H]%10[C@H](C)C1.C[C@H]1C[C@@H]18.C58=O.C69=O.C7%10.N67 | zinc20 |
76004510 | COc1ccc(C([O])=NCc2c(Cl)cccc2Cl)cc1 | c13ccc(C([O])=NC4)cc1.c14c(Cl)cccc1Cl.CO3 | unichem |
166230521 | CCOC(=O)c1ccc(N2CCCC2)c(N/C=C2/C=C(Br)C=C(Br)C2=O)c1 | N6/C=C1/C=C(Br)C=C(Br)C1=O.c17ccc5c6c1.N15CCCC1.C37=O.CC4.O34 | unichem |
ZINC001808563563_1 | c1cc(cnc1)[C@H]2[C@H](CCN2C(=O)c3c(snn3)C4CC4)CNC(=O)Cc5ccc(c(c5)C#N)F | c1%11ccc(F)c(C#N)c1.[C@H]1%12[C@@H]%10CCN16.c1cncc%12c1.c19nnsc1%13.C7(=O)C%11.C69=O.C1%13CC1.C8%10.N78 | zinc20 |
ZINC001847748712_1 | C[C@@H](C[NH3+])C(=O)N1CC[C@H]2[C@@H]1CCN2C(=O)CCCOc3cccc(c3)Br | N14CC[C@H]2[C@@H]1CCN25.c17cccc(Br)c1.C[C@@H](C[NH3+])C4=O.C5(=O)CCC6.O67 | zinc20 |
ZINC000758749184_1 | c1ccc(c(c1)CNC(=O)COC(=O)c2cc(cs2)Cl)CN3CCCC3=O | c1ccc%11c%10c1.c18cc(Cl)cs1.N19CCCC1=O.C5(=O)C6.C48=O.C7%10.N57.O46.C9%11 | zinc20 |
ZINC000532010416_1 | C[C@H]1C[C@@H](CN1C(=O)C2(CC(C2)C)C#N)c3ccccc3 | C[C@H]1C[C@H]6CN14.C15(C#N)CC(C)C1.c16ccccc1.C45=O | zinc20 |
ZINC000076509914_1 | CCCCCC(=O)N1CCCCC[C@@H]1c2ccco2 | N13CCCCC[C@@H]14.CCCCCC3=O.c14ccco1 | zinc20 |
ZINC000791578125_1 | CC(C)(COc1cc(cc(c1)Cl)Cl)C(=O)OCC(=O)NC(=O)NC2CC2 | c19cc(Cl)cc(Cl)c1.CC(C)(C7)C3=O.C8C4=O.C56=O.C1%10CC1.O79.O38.N45.N6%10 | zinc20 |
ZINC000804179504_1 | CC(C)(C)OC(=O)N(C)CCNC(=O)C(=O)N1CCCC[C@@H]1Cc2ccccc2 | N16CCCC[C@@H]1%10.c1%11ccccc1.C5(=O)C6=O.CC7(C)C.C34=O.N48C.C8C9.O37.N59.C%10%11 | zinc20 |
499068 | CC(=O)OCOP1(=O)OCC2OC(n3c(Br)nc4c(N)ncnc43)C(O)C2O1 | O5COP1(=O)OCC2OC6C(O)C2O1.n16c(Br)nc2c(N)ncnc21.CC5=O | unichem |
ZINC001192237959_1 | Cc1cc(c(c(c1)C)C[NH+](C)[C@@H]2CCN(C2)C(=O)[C@H](COC)OC)C | Cc1cc(C)c8c(C)c1.[C@@H]17CCN3C1.C3(=O)[C@@H]5C4.[NH+]67C.C68.O4C.O5C | zinc20 |
ZINC000972796705_1 | Cc1c(noc1C(=O)N2C[C@@H]3[C@H]2CN(CC3)C(=O)COc4cccnc4)C | N15C[C@H]2CCN6C[C@H]21.Cc1c(C)noc19.c18cccnc1.C6(=O)C7.C59=O.O78 | zinc20 |
ZINC000552357636_1 | CC1(CCC[C@]1(C[NH2+]Cc2ccc(c(c2)OC)OCc3ccc(o3)C(=O)OC)O)C | CC1(C)CCC[C@]1%13O.c15ccc8c7c1.c1%12ccc%11o1.C4%11=O.C9%13.[NH2+]9%10.C%105.O7C.O68.C6%12.O4C | zinc20 |
ZINC001798021689_1 | Cc1c[nH]c(c1CCC(=O)N2C[C@@H]3COC[C@H](C2)[C@@H]3NC(=O)c4ccncc4O)C | N15C[C@H]2COC[C@@H](C1)[C@H]27.Cc1c[nH]c(C)c19.c18ccncc1O.C9CC5=O.C68=O.N67 | zinc20 |
ZINC000366491652_1 | CCS(=O)(=O)NCCS(=O)(=O)N1C[C@@H](O[C@@H](C1)C2CC2)C | N15C[C@@H]6O[C@@H](C)C1.C3CS5(=O)=O.CCS4(=O)=O.C16CC1.N34 | zinc20 |
ZINC001270952781_1 | C=C(C(=O)N1CC[C@H]2[C@]1(C2)C(=O)N)F | N13CC[C@@H]2C[C@]214.C=C(F)C3=O.C4(N)=O | zinc20 |
ZINC001178231574_1 | Cc1c(cc2cccc(c2n1)F)NC(=O)[C@H](c3ccccn3)C4CC4 | Cc1nc2c(F)cccc2cc16.c17ccccn1.C5(=O)[C@H]78.C18CC1.N56 | zinc20 |
ZINC000010586456_1 | CC(C)CNC(=O)NC(=O)COC(=O)c1ccc(cc1)S(=O)(=O)N(C)c2ccccc2OC | c14ccc(S%11(=O)=O)cc1.c1%12ccccc19.CC(C)C%10.C7(=O)C8.C56=O.C34=O.N%11%12C.N5%10.N67.O38.O9C | zinc20 |
ZINC001512840127_1 | CC[C@H](C)c1nnc(n1Cc2ccnc(c2)n3cccn3)N(CC)CC4CC4 | c19nnc7n18.c1%11ccnc%12c1.n1%12cccn1.CC[C@@H]9C.N567.C1%10CC1.C8%11.C5C.C6%10 | zinc20 |
ZINC001245090834_1 | CC(C)[C@H](c1ccc(cc1)c2cc(cc(c2)Cl)CO)C(=O)OC | c16cc5cc(Cl)c1.CC(C)[C@H]4C3=O.c14ccc6cc1.C5O.O3C | zinc20 |
ZINC001828867455_1 | CCNC(=O)N[C@H](C)C(=O)N1CCCC[C@@H]1C2CCN(CC2)C(=O)c3cc(on3)C4CC4 | N17CCCC[C@@H]1%12.C1%12CCN8CC1.c1%11cc%13on1.[C@@H]%10(C)C7=O.C56=O.C8%11=O.C1%13CC1.CC9.N59.N6%10 | zinc20 |
ZINC000603419690_1 | c1c(s/c(=N/C[C@H]2CSCC[NH2+]2)/[nH]1)N(=O)=O | c1[nH]/c(=N\C3)sc1[N+](=O)[O-].[C@H]13CSCC[NH2+]1 | zinc20 |
ZINC001021952812_1 | CC(=CC(=O)N1C[C@@H]2CCN([C@@H]2C1)C(=O)c3ccn4c3CCCC4)C | N15C[C@@H]2CCN6[C@@H]2C1.c17ccn2c1CCCC2.C=8C5=O.CC=8C.C67=O | zinc20 |
ZINC001621966020_1 | CC(C)CN(C[C@H](c1ccc(cc1)F)O)S(=O)(=O)c2cc(ccc2OCC3CC3)Cl | S8(=O)(=O)c1cc(Cl)ccc15.c1%10ccc(F)cc1.CC(C)C6.C7[C@H]%10O.N678.C19CC1.O45.C49 | zinc20 |
ZINC000264763824_1 | C[NH+]1CCN(C[C@H]1CNC(=O)Nc2cccc(c2)OCC(=O)N3CCCC3)C | C[NH+]1CCN(C)C[C@H]1%11.c1%10cccc8c1.N16CCCC1.C7C6=O.C45=O.C9%11.N49.N5%10.O78 | zinc20 |
ZINC001210512506_1 | COCC[NH2+][C@@H]1CCCN(C1)C(=O)c2coc(n2)C3CCOCC3 | [C@@H]17CCCN4C1.c18coc9n1.C19CCOCC1.C5C6.C48=O.CO5.[NH2+]67 | zinc20 |
ZINC001627760941_1 | C[C@H]1Cc2cc(ccc2O1)NC(=O)NC[C@](C)(c3ccccc3)OC | C[C@H]1Cc2cc8ccc2O1.c19ccccc1.C7[C@@]69C.C45=O.N48.N57.O6C | zinc20 |
66984320 | CCCOc1ccc(CN=C(O)c2cnn(C)c2-n2c(C)ccc2C)cc1OC | C6N=C(O)c1cnn(C)c17.c14ccc6cc15.n17c(C)ccc1C.CCC3.O34.O5C | unichem |
ZINC000523882070_1 | C[C@@H](CS(=O)(=O)c1ccc(cc1)OC)C(=O)N2CCC[C@H](C2)C(=O)Nc3ccccc3 | C[C@@H](CS(=O)(=O)c1ccc6cc1)C4=O.N14CCC[C@@H]8C1.c17ccccc1.C58=O.O6C.N57 | zinc20 |
ZINC001492366069_1 | Cc1cc(cc(c1C(=O)NCC[NH+](C)[C@H]2CCCN(C2=O)C)C)F | Cc1cc(F)cc(C)c17.[C@H]16CCCN(C)C1=O.C37=O.C4C5.[NH+]56C.N34 | zinc20 |
ZINC001251541435_1 | CC(C)(C)OC(=O)N1CCC[C@H](C1)N(C)S(=O)(=O)c2ccc(cc2)Br | S6(=O)(=O)c1ccc(Br)cc1.N14CCC[C@@H]7C1.CC5(C)C.C34=O.N67C.O35 | zinc20 |
ZINC001370051171_1 | C[C@H](CC(=O)NC)NC(=O)N1CCC(CC1)C(=O)N(C)C(C)C | N14CCC8CC1.C[C@@H]6CC2=O.C34=O.C58=O.N57C.C7(C)C.N2C.N36 | zinc20 |
195589717 | CP(C)Cc1ccccc1.CP(C)Cc1ccccc1.[Co].[Co] | c12ccccc1.c13ccccc1.CP(C)C2.CP(C)C3.[Co].[Co] | unichem |
ZINC001013146111_1 | C[C@@H]1C[C@@H](CN1C(=O)c2c3c([nH]n2)CCCC3)NC(=O)C | c17n[nH]c2c1CCCC2.C[C@@H]1C[C@H]6CN14.C47=O.C5(C)=O.N56 | zinc20 |
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