mol_id stringlengths 2 19 | smiles stringlengths 4 2.49k | safe stringlengths 7 2.49k | source stringclasses 2
values |
|---|---|---|---|
ZINC000947999390_1 | C[C@H]1C[C@H](CCN1CC#N)NC(=O)c2cc(c(cc2Cl)F)F | c16cc(F)c(F)cc1Cl.C[C@H]1C[C@@H]5CCN14.C4C#N.C36=O.N35 | zinc20 |
ZINC000961928908_1 | C[C@@H](C#N)C(=O)N1C[C@H]2CN(C[C@H]2C1)C(=O)c3cn(nc3Cl)C | N14C[C@@H]2CN5C[C@@H]2C1.c16cn(C)nc1Cl.C[C@@H](C#N)C4=O.C56=O | zinc20 |
169615332 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(COP(=O)(O)OCC(O)COP(=O)(O)OCC(COC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCC/C=C\C/C=C\C/C=C\C/C=C\CC)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC | C%23(=O)CCCCCCCC=%20.C%12(=O)CCCCCCC=%11.C%22(=O)CCCCCCC=%16.C=%10CCC1=O.O%25P(=O)(O)O%26.O%27P(=O)(O)O%28.C=%21CCCCC.C%24C4C%25.C%26C(O)C%27.C%28C3C2.C=5CC=6.C=6CC=7.C=7CC=8.C=8CC=9.C=9CC=%10.C=%11CC=%13.C=%13CC=%14.C=%14CC=%15.C=%16CC=%17.C=%17CC=%18.C=%18CC=%19.C=%20CC=%21.CCC=5.C=%15CC.C=%19CC.O1%24.O%122.O%223.O%2... | unichem |
ZINC001048818630_1 | c1c(ncs1)C[NH+]2C[C@@H]3CN(C[C@@H]3C2)C(=O)[C@@H]4CCCC5(C4)CC5 | [NH+]17C[C@H]2CN6C[C@H]2C1.[C@@H]18CCCC2(CC2)C1.c1scnc19.C68=O.C79 | zinc20 |
156035655 | C[C@@H](Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)n1nc2cc1Oc1ccc(F)cc1-2 | C[C@@H]3C(=O)n1nc2cc1Oc1ccc(F)cc1-2.c14ccc5cc1.c16ccccc1.C56=O.O34 | unichem |
ZINC001180601989_1 | CC(C)n1c2c(cn1)CCC[C@@H]2[NH2+]C3CCC4(CC3)CCOCC4 | n16ncc2c1[C@@H]([NH2+]5)CCC2.C15CCC2(CCOCC2)CC1.CC6C | zinc20 |
ZINC000439209779_1 | Cc1cc(nn1CC(=O)NC)NC(=O)C(=O)N2CC(=O)N[C@H]3[C@H]2CCCC3 | N16CC(=O)N[C@@H]2CCCC[C@H]21.Cc1cc7nn18.C5(=O)C6=O.C8C4=O.N4C.N57 | zinc20 |
ZINC000657677977_1 | C[C@H](C1CCCCC1)NC(=O)C(=O)Nc2cccc3c2ccn3C(F)F | c17cccc2c1ccn28.C19CCCCC1.C4(=O)C5=O.C[C@@H]69.C8(F)F.N46.N57 | zinc20 |
ZINC001813772238_1 | Cc1ccc(c(c1)C(=O)NC[C@@H]2CCN([C@H]2c3cccnc3)C(=O)c4csc(n4)c5cccnc5)C | Cc1ccc(C)c%10c1.[C@@H]1%11CCN7[C@H]1%12.c1%12cccnc1.c19csc%13n1.c1%13cccnc1.C6%10=O.C79=O.N68.C8%11 | zinc20 |
18828590 | O=C(C[C@@H]1SC(=N/N=C\c2ccco2)N=C1O)[N-]c1ccccc1F | [C@@H]15SC(=N/N=C\c2ccco2)N=C1O.c14ccccc1F.O=C3C5.[N-]34 | unichem |
ZINC001661459084_1 | Cc1ccc(cc1S(=O)(=O)N[C@@H](C)C2(CCCC2)c3ccccc3)Cl | Cc1ccc(Cl)cc1S5(=O)=O.C167CCCC1.c17ccccc1.[C@@H]46C.N45 | zinc20 |
8319252 | Cc1cccc([C@@H]2[C@H]3[NH+]=c4ccccc4=C3CCN2C(=O)CCc2c(C)nn(C)c2C)c1 | [C@@H]17[C@H]2[NH+]=c3ccccc3=C2CCN15.c16c(C)nn(C)c1C.Cc1cccc7c1.C5(=O)CC6 | unichem |
ZINC000617751657_1 | CC(C)Oc1ccccc1NC(=O)C(=O)N[C@H](c2ccc(cc2)F)c3ccccc3Cl | c17ccccc19.c1%10ccc(F)cc1.c1%11ccccc1Cl.C4(=O)C5=O.CC6C.[C@@H]8%10%11.O67.N49.N58 | zinc20 |
16471998 | Cc1ccccc1-n1nc2c(c1NC(=O)c1c(F)cccc1F)CS(=O)(=O)C2 | n16nc2c(c14)CS(=O)(=O)C2.c15c(F)cccc1F.Cc1ccccc16.C35=O.N34 | unichem |
ZINC001229109227_1 | CC[C@H](C#Cc1ccccc1)Oc2ccn3ccnc3c2 | CC[C@@H]4C#Cc1ccccc1.c15ccn2ccnc2c1.O45 | zinc20 |
ZINC001647442363_1 | CCn1c(nnn1)N2CCC[C@@H](C2)n3cc(nn3)CO | N14CCC[C@H]7C1.n15nnnc14.n17cc6nn1.CC5.C6O | zinc20 |
ZINC001082038238_1 | C#CCCCC(=O)N1CCCC[C@H]1CNC(=O)CC[C@H]2CCCOC2 | C#CCCCC3=O.N13CCCC[C@H]16.[C@H]17CCCOC1.C4(=O)CC7.C56.N45 | zinc20 |
ZINC000737695362_1 | C[C@H]1c2ccc(cc2CCN1C(=O)/C=C/c3ccc(s3)Cl)F | C[C@H]1c2ccc(F)cc2CCN14.C=5c1ccc(Cl)s1.C4(=O)C=5 | zinc20 |
ZINC001836326592_1 | CCOc1cccc(c1)C(=O)NC2CC[NH+](CC2)C3CCN(CC3)C(=O)[C@H]([NH+]4CCOCC4)O | c18cccc%12c1.C1%10CC[NH+]%11CC1.C1%11CCN6CC1.[NH+]19CCOCC1.C6(=O)[C@H]9O.C5%12=O.CC7.O78.N5%10 | zinc20 |
ZINC001550231657_1 | Cc1cccc(c1)[C@@H]2C[C@@H]2C(=O)N3CCCC[C@@]4(C3)CC[NH2+]C4 | N15CCCC[C@]2(CC[NH2+]C2)C1.Cc1cccc7c1.[C@@H]17C[C@@H]16.C56=O | zinc20 |
ZINC001783350593_1 | CCc1ccnc(c1)C(=O)N2CC[C@@H]3[C@](C2)(CCCO3)CNC(=O)CCc4ccc(c5c4cccc5)C | N16CC[C@H]2OCCC[C@@]2%10C1.c1%12ccc(C)c2ccccc12.c1%11ccnc9c1.C7(=O)CC%12.C69=O.CC%11.C8%10.N78 | zinc20 |
ZINC000186237316_1 | Cc1c(c2ccccc2o1)CNC(=O)CNC(=O)NC | Cc1oc2ccccc2c18.C3(=O)C7.C45=O.C68.N36.N47.N5C | zinc20 |
ZINC000497173413_1 | CC(C)(C)OC(=O)N1C[C@@H]2CCN(C[C@@H]2C1)C(=O)CCCC(=O)N | N14C[C@@H]2CCN5C[C@@H]2C1.C5(=O)CCCC(N)=O.CC6(C)C.C34=O.O36 | zinc20 |
177095751 | C[C@@H]1CCCCN1c1cc(N=[S@@](C)(=O)C2CC2)nc(Cl)n1 | c13cc(N=[S@@](C)(=O)C2CC2)nc(Cl)n1.C[C@@H]1CCCCN13 | unichem |
ZINC000037083572_1 | CC[C@H]1CCCC[NH+]1Cc2c3ccccc3sc2C(=O)[O-] | c17c5sc2ccccc12.[C@H]16CCCC[NH+]14.C5(=O)[O-].CC6.C47 | zinc20 |
ZINC001591713944_1 | CSc1ccc(cc1)C[NH2+]Cc2cc(sc2)c3n[n-]nn3 | c18ccc6cc1.c17csc9c1.c19nn[n-]n1.CS8.C46.[NH2+]45.C57 | zinc20 |
25249509 | CCC1CCOCO1 | C12CCOCO1.CC2 | unichem |
ZINC000915418631_1 | Cc1cc(n(n1)c2ccc(cn2)C(=O)O[C@@H](C)C(=O)Nc3ccc4c(c3)OCCCO4)C | c18ccc2c(c1)OCCCO2.Cc1cc(C)n%10n1.c1%10ccc9cn1.[C@H]7(C)C6=O.C59=O.O57.N68 | zinc20 |
ZINC001388481531_1 | CC(C)C(=O)NC[C@@H]1CCCN1C(=O)c2cnn(c2N)C | c16cnn(C)c1N.[C@@H]17CCCN14.CC(C)C3=O.C46=O.N35.C57 | zinc20 |
ZINC000699261888_1 | c1cc(c(nc1)Cl)S(=O)(=O)N2CC[C@@H]3C[C@@H]3C2 | c1cnc(Cl)c(S4(=O)=O)c1.N14CC[C@@H]2C[C@@H]2C1 | zinc20 |
ZINC001226048773_1 | C[C@@H](COC)OC[C@H](C)Oc1c2cc[nH]c2ncn1 | c17ncnc2[nH]ccc12.C[C@H]4C3.C5[C@@H]6C.O3C.O45.O67 | zinc20 |
53309687 | CCNC(C)(CCSC1CCOCC1)C(=N)O | C3(C)(CC4)C(=N)O.C15CCOCC1.CC2.N23.S45 | unichem |
ZINC000797094336_1 | CC(C)(C)OC(=O)N1CCC(CC1)C(=O)O[C@H]2CCCOc3c2cccc3F | O5[C@H]1CCCOc2c(F)cccc21.N16CCC8CC1.CC7(C)C.C46=O.C58=O.O47 | zinc20 |
ZINC001136932909_1 | CC(C)[NH+](Cc1ccc(cn1)Cl)[C@@H]2CCN(C2)C(=O)C | c17ccc(Cl)cn1.[C@@H]16CCN3C1.CC4C.[NH+]456.C3(C)=O.C57 | zinc20 |
ZINC001355812358_1 | Cc1ccc(o1)CN(CCOC)C(=O)c2ccc3c(c2)OC(O3)(F)F | c18ccc2c(c1)OC(F)(F)O2.Cc1ccc9o1.N467.C7C5.C48=O.C69.O5C | zinc20 |
116948634 | CCc1ccccc1N=c1[nH]c(CN2CCC(C(C)O)C2)nc(=N)[nH]1 | c16ccccc1N=c1[nH]c4nc(=N)[nH]1.N13CCC5C1.C5(C)O.CC6.C34 | unichem |
ZINC000973684696_1 | c1c(cn[nH]1)CCC(=O)N2CC[C@@H]3[C@@H](C2)CCCN3C(=O)C(F)F | N14CC[C@@H]2[C@H](CCCN25)C1.c1[nH]ncc16.C6CC4=O.C5(=O)C(F)F | zinc20 |
ZINC001649523791_1 | CCC[C@@H](C)C(=O)NC[C@@H](C1CCCCC1)NC(=O)Cc2ccco2 | CCC[C@@H](C)C3=O.C18CCCCC1.c17ccco1.C5[C@H]68.C4(=O)C7.N35.N46 | zinc20 |
ZINC001616838275_1 | CCOCc1nnc(n1CCN2CCCS2(=O)=O)N3CCC[C@@H](C3)C(=O)NC4CC4 | c1%13nnc9n1%12.N18CCCS1(=O)=O.N19CCC[C@H]%11C1.C%12C8.C5%11=O.C1%10CC1.CC6.O67.C7%13.N5%10 | zinc20 |
ZINC000521211166_1 | c1ccc(cc1)[C@H]2[C@@H](CCC(=O)N2)NC(=O)N3CC4(C3)CCCC4 | [C@@H]18NC(=O)CC[C@H]17.N16CC2(CCCC2)C1.c1ccc8cc1.C56=O.N57 | zinc20 |
ZINC000742687578_1 | CC(C)(C)OC(=O)N1CCC[C@@H]1CC(=O)Nc2nc3ccsc3s2 | c18nc2ccsc2s1.N15CCC[C@@H]19.CC7(C)C.C9C6=O.C45=O.O47.N68 | zinc20 |
ZINC001807168629_1 | Cc1cc(ccc1C(=O)NC[C@H]2CCN([C@@H]2c3cccnc3)C(=O)c4c(c(on4)C)C)OC | Cc1cc7ccc1%10.[C@H]1%11CCN6[C@@H]1%12.c19noc(C)c1C.c1%12cccnc1.C5%10=O.C69=O.N58.C8%11.O7C | zinc20 |
ZINC001324855925_1 | CCN([C@H](C)C(C)C)C(=O)C(=O)N1CCN(CC1)C(=O)C[NH+]2CCCC2 | N14CCN5CC1.[C@@H]7(C)C(C)C.C3(=O)C4=O.[NH+]18CCCC1.C5(=O)C8.N367.CC6 | zinc20 |
ZINC000534543653_1 | COc1ccc(cc1)c2nc(on2)CN3CC[NH+](CC3)CC4(CC4)CS(=O)(=O)C | c15ccc%11cc1.N16CC[NH+]7CC1.c1%11noc8n1.C%10S(C)(=O)=O.C19%10CC1.CO5.C68.C79 | zinc20 |
123163141 | Cc1ccccc1N1CCN(C(=O)CCc2cccc3c2OCO3)CC1 | c16cccc2c1OCO2.Cc1ccccc15.N15CCN4CC1.C4(=O)CC6 | unichem |
ZINC000579141892_1 | CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCC[NH+](C)C)NS(=O)(=O)C | CC[C@H](C)[C@H]3C1=O.[C@H]4(C)C2=O.S7(C)(=O)=O.C5C6.[NH+]6(C)C.N14.N25.N37 | zinc20 |
93004728 | COCC(C)C(CN)N1CC(C)SC(C)C1 | N13CC(C)SC(C)C1.C2C(C)C3CN.CO2 | unichem |
15922011 | CC(C)C[C@H](N=C(O)CCc1ccc2c(c1)OCO2)C(=O)N(C)C | CC(C)C[C@H](N=C(O)CC4)C3=O.c14ccc2c(c1)OCO2.N3(C)C | unichem |
ZINC001750741074_1 | CC(C)Cc1nnc(n1CCCN2CCCCC2=O)N3CCC[C@@H](C3)NC(=O)C(C)(C)C | c19nnc5n17.N18CCCCC1=O.N15CCC[C@H]6C1.C4(=O)C(C)(C)C.CC(C)C9.C7CC8.N46 | zinc20 |
ZINC001808423297_1 | CC(C)(C)OC(=O)N[C@H](C[C@@H]1CCOC1)C(=O)NC[C@@H]2CCN([C@H]2c3cccnc3)C(=O)C(O)O | [C@@H]1%13CCN8[C@H]15.[C@@H]%10(C%12)C7=O.c15cccnc1.[C@@H]1%12CCOC1.C8(=O)C(O)O.CC9(C)C.C46=O.O49.N6%10.N7%11.C%11%13 | zinc20 |
ZINC000467191240_1 | C[C@@H](c1ccc(cc1)OCC(=O)OC)[NH2+][C@@H](C)C(=O)N[C@](C)(C#N)C(C)C | c19ccc5cc1.[C@]8(C)(C#N)C(C)C.[C@H]7(C)C3=O.C4C2=O.C[C@H]69.O45.O2C.[NH2+]67.N38 | zinc20 |
ZINC000060378367_1 | CC(C)(C)OC(=O)NCCNC(=O)CN(C)C(=O)OC(C)(C)C | CC7(C)C.C5(=O)C2.C8(C)(C)C.C14=O.C9C%10.N62C.C36=O.O17.N49.N5%10.O38 | zinc20 |
66242189 | Cc1ccc(C)c(OC[C@H](O)CN2C(=O)[C@@]3(C[C@@H](C)CC(C)(C)C3)N=C2O)c1C | N16C(=O)[C@@]2(C[C@@H](C)CC(C)(C)C2)N=C1O.Cc1ccc(C)c5c1C.C4[C@H](O)C6.O45 | unichem |
ZINC001215004570_1 | COc1ccc(cc1C#N)n2ccc3c2cc(cc3N)Cl | n15ccc2c(N)cc(Cl)cc21.c14ccc5cc1C#N.CO4 | zinc20 |
ZINC001808556022_1 | Cc1cc(cnc1OC)C(=O)N2CC[C@H]([C@@H]2c3cccnc3)CNC(=O)c4c(cco4)Br | Cc1cc%10cnc17.N15CC[C@@H]%11[C@@H]1%12.c1%12cccnc1.c19occc1Br.C5%10=O.C69=O.O7C.C8%11.N68 | zinc20 |
ZINC001763844584_1 | CC[C@H](C)CN(C)c1nnc(n1CCC[NH+]2CCCC[C@@H]2C)c3ccc(cc3)n4cnnn4 | c17nnc%10n18.[NH+]16CCCC[C@@H]1C.c1%10ccc9cc1.CC[C@H](C)C5.n19cnnn1.C8CC6.N57C | zinc20 |
ZINC000751247567_1 | c1ccc2c(c1)CC(C2)S(=O)(=O)NCC3CCN(CC3)S(=O)(=O)C(F)(F)F | c1ccc2c(c1)CC(S5(=O)=O)C2.C17CCN6CC1.S6(=O)(=O)C(F)(F)F.N45.C47 | zinc20 |
ZINC001362988967_1 | COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)Cc2ccn[nH]2 | C3(=O)[C@H]5C6.c16cnc[nH]1.c17ccn[nH]1.C4(=O)C7.CO3.N45 | zinc20 |
ZINC001240923431_1 | Cc1ccc(cc1c2cccc(c2)c3cncn3C)F | Cc1ccc(F)cc15.c15cccc4c1.c14cncn1C | zinc20 |
ZINC000336385816_1 | C[C@H]1C[C@H](CCO1)CNC(=O)N2CCC(=CC2)C | C[C@H]1C[C@@H]6CCO1.N14CC=C(C)CC1.C34=O.C56.N35 | zinc20 |
ZINC000618412901_1 | CC(C)(CCNC(=O)[C@@H]1[C@@H]2[C@@H]3C[C@H]4[C@H]1[C@H]5[C@@H]2C[C@@H]3[C@@H]45)F | [C@@H]18[C@@H]2[C@@H]3C[C@@H]4[C@@H]5[C@H]3C[C@H]2[C@@H]5[C@@H]14.CC(C)(F)CC7.C68=O.N67 | zinc20 |
ZINC001165067642_1 | CC[NH+]1CCC(CC1)N(C)c2ccc3cc(ccc3n2)OC | c16ccc2cc4ccc2n1.[NH+]15CCC7CC1.N67C.CC5.O4C | zinc20 |
ZINC000395445738_1 | C[C@@H](CCCOC)[NH2+][C@@H](C)CNC(=O)OC(C)(C)C | C[C@H]5CCC3.[C@H]6(C)C7.C4(C)(C)C.C12=O.O3C.[NH2+]56.N27.O14 | zinc20 |
ZINC001836928885_1 | c1cc(oc1)C(=O)N2CCOC[C@@]3(C2)CN(CCO3)C(=O)c4ccc5c(c4)[nH]cn5 | N16CCOC[C@@]2(C1)CN7CCO2.c19ccc2nc[nH]c2c1.c1coc8c1.C68=O.C79=O | zinc20 |
ZINC000535212645_1 | Cc1cccc(c1C)N(CCC#N)C(=O)C[NH+](C)Cc2cccc(c2)OC(C)C | Cc1cccc9c1C.c1%10cccc5c1.C6CC#N.C3(=O)C7.N369.[NH+]78C.C4(C)C.C8%10.O45 | zinc20 |
67698109 | CC(=O)C1[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1 | C13[C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1.CC3=O | unichem |
ZINC000351797955_1 | c1ccc(cc1)n2cncc2C(=O)N3CCc4c(cccc4Cl)C3 | N15CCc2c(Cl)cccc2C1.c1ccc7cc1.n17cncc16.C56=O | zinc20 |
ZINC000346536317_1 | CSc1cc(ccc1F)C(=O)N2CCSC[C@@H]2c3ccccc3 | c16cc5ccc1F.N14CCSC[C@@H]17.c17ccccc1.C45=O.CS6 | zinc20 |
ZINC001605385127_1 | CCCn1cc(c(n1)C)C(=O)N2CCC[C@@H]([C@H]2C(=O)[O-])O | N13CCC[C@H](O)[C@H]14.n16cc5c(C)n1.CCC6.C35=O.C4(=O)[O-] | zinc20 |
ZINC000734968662_1 | CC[C@H](C)c1ccccc1OCC(=O)NS(=O)(=O)c2ccccn2 | S6(=O)(=O)c1ccccn1.c17ccccc15.CC[C@@H]7C.C4C3=O.O45.N36 | zinc20 |
ZINC000513865884_1 | COc1c(cc(cc1Cl)NC(=O)N2CCCN(CC2)S(=O)(=O)c3ccc(cc3)F)Cl | S7(=O)(=O)c1ccc(F)cc1.c16c(Cl)cc8cc1Cl.N15CCCN7CC1.C45=O.CO6.N48 | zinc20 |
ZINC000443891165_1 | CCOC(=O)CN(c1ccc(cn1)F)C(=O)c2ccc3c(c2)COC3 | c19ccc2c(c1)COC2.c18ccc(F)cn1.C4(=O)C7.N578.C59=O.CC6.O46 | zinc20 |
ZINC000604642776_1 | CC[C@@H]1COCCN1C(=O)NCc2ccnc(c2)Oc3ccc(cc3)OCC | [C@@H]1%11COCCN14.c1%12ccnc7c1.c18ccc9cc1.C45=O.CC%11.N5%10.C%10%12.O78.O69.C6C | zinc20 |
ZINC001778199480_1 | Cc1c[nH]cc1C(=O)NC[C@@]23CCCO[C@@H]2CCN(C3)C(=O)[C@@H](C)Cn4cccn4 | [C@@]12%10CCCO[C@@H]1CCN6C2.Cc1c[nH]cc18.C6(=O)[C@@H](C)C9.n19cccn1.C58=O.N57.C7%10 | zinc20 |
ZINC000642899052_1 | CC[C@H]([C@H](C)O)C(=O)Nc1ccc(cc1O)Br | CC[C@@H](C2=O)[C@H](C)O.c13ccc(Br)cc1O.N23 | zinc20 |
ZINC001788615970_1 | Cc1ccc(c(c1)OC)C(=O)N2CC[C@H]3CO[C@H]([C@H]3C2)CNC(=O)CCNC(=S)NC | N14CC[C@H]2CO[C@@H]%10[C@H]2C1.Cc1ccc9c6c1.C5(=O)CC8.N8C(=S)NC.C49=O.O6C.C7%10.N57 | zinc20 |
ZINC001436803230_1 | Cc1c(cn[nH]1)C(=O)NC[C@@H](C2CC2)NCCC(F)(F)F | Cc1[nH]ncc17.C6CC(F)(F)F.C4[C@H]58.C37=O.C18CC1.N34.N56 | zinc20 |
ZINC000413301116_1 | C[C@H]([C@H]1CCN(C1)c2cc(ncn2)NCc3c(cc(cc3F)F)F)O | c18c(F)cc(F)cc1F.c15cc6ncn1.[C@H]17CCN5C1.C[C@H]7O.N46.C48 | zinc20 |
ZINC000729562518_1 | CCOC(=O)N(C)c1ccc(cc1)NC(=O)N2CC[C@H](C2)NC(=O)Nc3ccc(cc3)F | c1%13ccc%14cc1.c15ccc(F)cc1.N19CC[C@@H]6C1.C47=O.N7%13C.C89=O.C%10%11=O.CC%12.O4%12.N8%14.N%106.N%115 | zinc20 |
ZINC001834737384_1 | C[NH2+][C@H](CC(=O)NC1CC[NH+](CC1)C2CCN(CC2)C(=O)Cc3ccn(n3)C)C(=O)[O-] | [C@@H]6(CC4=O)C(=O)[O-].C17CC[NH+]8CC1.C18CCN5CC1.c19ccn(C)n1.C5(=O)C9.C[NH2+]6.N47 | zinc20 |
ZINC000055350455_1 | C[C@@H](C(=O)NCc1ccccc1)NC(=O)c2cnn(c2C(C)C)c3ccccc3 | c18cnn%11c19.c1%10ccccc1.c1%11ccccc1.C[C@H]6C4=O.C58=O.C9(C)C.N47.C7%10.N56 | zinc20 |
ZINC000072624572_1 | Cc1c(nc2ccccc2n1)SCc3cccc(c3)C(=O)NC | Cc1nc2ccccc2nc18.c17cccc6c1.C46=O.S58.C57.N4C | zinc20 |
114494266 | CC(Cl)c1nc2cc(Br)ccc2n1-c1c(Br)cccc1Br | c13nc2cc(Br)ccc2n14.c14c(Br)cccc1Br.CC3Cl | unichem |
ZINC000632243080_1 | CCN([C@H](C)Cc1ccsc1)S(=O)(=O)c2[nH]ccn2 | S5(=O)(=O)c1ncc[nH]1.c16ccsc1.[C@@H]4(C)C6.N345.CC3 | zinc20 |
ZINC000836711432_1 | CC[C@H]([C@H](c1c(cccc1F)F)O)NC(=O)Nc2ccc3c(c2)CCCC3=O | c17ccc2c(c1)CCCC2=O.c18c(F)cccc1F.CC[C@@H]6[C@H]8O.C45=O.N46.N57 | zinc20 |
ZINC000588127414_1 | c1cc(c(cc1[C@@H]2CN(CCO2)C(=O)C(=O)NC3CCN(CC3)CC#N)Cl)Cl | c1cc(Cl)c(Cl)cc18.[C@@H]18CN4CCO1.C17CCN6CC1.C4(=O)C5=O.C6C#N.N57 | zinc20 |
ZINC001669749443_1 | c1c(cc(cc1F)Cl)NC(=O)N2CCC3(CCCC3)CC2 | N15CCC2(CCCC2)CC1.c1c6cc(Cl)cc1F.C45=O.N46 | zinc20 |
ZINC001476058505_1 | COc1cc2c(cc1OC)C[NH+](CC2)Cc3ccccc3NC(=O)NCC4(CCC4)SC | c18cc2c(cc19)C[NH+]%10CC2.c16ccccc1%13.C1%12%14CCC1.C57=O.CO8.O9C.C%106.N5%13.N7%11.C%11%14.S%12C | zinc20 |
ZINC001244499971_1 | c1cc(ncc1C2(CC2)C(F)(F)F)c3cc(c(c(c3)Cl)[O-])F | c15cc(F)c([O-])c(Cl)c1.c1cc5ncc16.C146CC1.C4(F)(F)F | zinc20 |
ZINC001324663017_1 | C#CCN(CC1CC1)C(=O)N[C@@H]2CC[C@@H]3CCC[C@H]3C2 | [C@@H]18CC[C@@H]2CCC[C@H]2C1.C#CC6.N467.C19CC1.C45=O.C79.N58 | zinc20 |
ZINC001094826964_1 | CC(=O)N1C[C@H]2C[C@H](C[C@H]1C2)[NH2+]Cc3nnc(n3C4CC4)C5CC5 | N16C[C@H]2C[C@@H]8C[C@H]1C2.c19nnc%11n1%10.CC6=O.C1%10CC1.C1%11CC1.[NH2+]78.C79 | zinc20 |
ZINC001742627573_1 | Cc1ncc(s1)Cn2c(nnc2N3CCC(CC3)C)C(C)(C)C | n15c4nnc17.N14CCC(C)CC1.Cc1ncc6s1.C7(C)(C)C.C56 | zinc20 |
ZINC001035774024_1 | Cc1nc(cs1)C(=O)N2CCC3(CC2)C[NH+](C3)Cc4nncn4C | N15CCC2(CC1)C[NH+]6C2.Cc1nc7cs1.c18nncn1C.C57=O.C68 | zinc20 |
ZINC000727569551_1 | CC1CCN(CC1)C(=O)COC(=O)C[C@H](c2c(cccc2F)F)NC(=O)C | c18c(F)cccc1F.CC1CCN4CC1.C3(=O)C[C@@H]78.C4(=O)C6.C5(C)=O.O36.N57 | zinc20 |
ZINC001331791265_1 | Cn1cc(cn1)N2CC[C@H](C2)NC(=O)C3=Cc4ccccc4O[C@@H]3C(F)(F)F | C5(=O)C1=Cc2ccccc2O[C@@H]18.Cn1cc6cn1.N16CC[C@@H]7C1.C8(F)(F)F.N57 | zinc20 |
ZINC001152590981_1 | C[C@@H](CC(=O)NCC[NH2+]CCCOc1ccc(cc1)Cl)C2CC2 | c15ccc(Cl)cc1.C[C@H]9CC3=O.C8CC4.C6C7.C19CC1.N36.[NH2+]78.O45 | zinc20 |
192217963 | Fc1ccc(-n2cc(I)cn2)cn1.Ic1cn[nH]c1.O[B]Oc1ccc(F)nc1 | Fc1ccc4cn1.c13ccc(F)nc1.n14cc(I)cn1.Ic1cn[nH]c1.O[B]O3 | unichem |
ZINC001252379925_1 | c1ccc2c(c1)cccc2OC[C@@H](C[NH+]3CC[C@@H]4[C@H](C3)OCCN(C4=O)Cc5cccc(c5)F)O | [NH+]18CC[C@H]2C(=O)N9CCO[C@H]2C1.c1ccc2c7cccc2c1.c1%10cccc(F)c1.C6[C@H](O)C8.O67.C9%10 | zinc20 |
ZINC001390533438_1 | CC[C@@H](CNC(=O)CCc1ccccn1)NC(=O)c2cccc(c2)C | c17cccc(C)c1.c18ccccn1.CC[C@H]5C6.C3(=O)CC8.C47=O.N36.N45 | zinc20 |
ZINC000796513431_1 | C[C@H]([C@@H]1c2ccsc2CCO1)C(=O)OCC3(CC3)CS(=O)(=O)C | C[C@@H](C4=O)[C@H]1OCCc2sccc21.C7S(C)(=O)=O.C167CC1.O45.C56 | zinc20 |
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