mol_id stringlengths 2 19 | smiles stringlengths 4 2.49k | safe stringlengths 7 2.49k | source stringclasses 2
values |
|---|---|---|---|
ZINC000678207851_1 | c1cc(c(cc1CN2C[C@@H](C[C@@H](C2)C(F)(F)F)C(F)(F)F)C(F)(F)F)F | c1cc(F)c7cc16.N13C[C@@H]4C[C@@H]5C1.C4(F)(F)F.C5(F)(F)F.C7(F)(F)F.C36 | zinc20 |
137241339 | Cn1cc(CN=C(O)Nc2ccc3c(c2)CCCO3)c(-c2ccccc2)n1 | c14ccc2c(c1)CCCO2.Cn1cc5c6n1.C5N=C(O)N4.c16ccccc1 | unichem |
ZINC001322393386_1 | Cc1ccc(cc1)CN2CC[NH+](CC2)Cc3nnc(o3)c4cc5ccccc5c(n4)OC | c1%11cc2ccccc2c6n1.Cc1ccc%10cc1.N17CC[NH+]8CC1.c19nnc%11o1.C7%10.C89.O6C | zinc20 |
ZINC001628718470_1 | CCOc1ccc(cc1)[C@@H](C2CCN(CC2)C(=O)[C@@H]3CCCCN3C(=O)c4cccs4)O | c18ccc%12cc1.C1%11CCN5CC1.[C@@H]19CCCCN16.c1%10cccs1.[C@@H]%11%12O.C59=O.C6%10=O.CC7.O78 | zinc20 |
ZINC001107669198_1 | Cc1cc(cc(c1)NC(=O)[C@H](C)[NH+]2CCO[C@](C2)(C)CNC(=O)C)C | Cc1cc7cc(C)c1.[NH+]15CCO[C@@]8(C)C1.C3(=O)[C@@H]5C.C4(C)=O.N37.C68.N46 | zinc20 |
ZINC001208318040_1 | C[C@@H]1C[NH+](C[C@H]1NC(=O)C(C)(C)C=C)Cc2nc(no2)c3ccccc3 | C[C@@H]1C[NH+]5C[C@H]16.C4(=O)C(C)(C)C=C.c17nc8no1.c18ccccc1.N46.C57 | zinc20 |
ZINC001824851305_1 | c1ccc2c(c1)nnn2CC(=O)N3CCCC[C@@H]3C4CCN(CC4)C(=O)[C@H](c5ccccn5)[NH3+] | c1ccc2c(c1)nnn28.N16CCCC[C@@H]1%10.C1%10CCN7CC1.c19ccccn1.C7(=O)[C@H]9[NH3+].C8C6=O | zinc20 |
ZINC001410310132_1 | Cc1cc(cc(n1)C)C(=O)N(C)[C@@H](C[NH2+]Cc2nc([nH]n2)C)C3CC3 | Cc1cc8cc(C)n1.c19n[nH]c(C)n1.[C@@H]5%10C6.C48=O.N45C.C1%10CC1.[NH2+]67.C79 | zinc20 |
ZINC001581394651_1 | Cc1c(c(n[nH]1)C)[C@H](C)C(=O)NC[C@@H](C)N(C)c2c(cccn2)c3n[n-]nn3 | Cc1[nH]nc(C)c18.c17ncccc19.[C@@H]8(C)C4=O.c19nn[n-]n1.C5[C@H]6C.N67C.N45 | zinc20 |
ZINC001035747671_1 | COc1ccc2c(c1)c(co2)C(=O)N3CCC4(CC3)C[NH+](C4)CCF | c16ccc2occ8c2c1.N15CCC2(CC1)C[NH+]7C2.C58=O.C7CF.CO6 | zinc20 |
ZINC001350495538_1 | Cc1ccc(cc1S(=O)(=O)Nc2ccccc2OC)NC(=O)C[C@@H]3CSCCS3 | Cc1ccc8cc1S6(=O)=O.c17ccccc15.[C@@H]19CSCCS1.C4(=O)C9.N67.O5C.N48 | zinc20 |
77955705 | OC1=NC(=S)SC1=Cc1cccc(Oc2ccc(Cl)c(Cl)c2)c1 | C=5c1cccc3c1.c14ccc(Cl)c(Cl)c1.OC1=NC(=S)SC1=5.O34 | unichem |
8777175 | CC(=O)N1CCC[C@@H]1C(O)=Nc1cccc(C(O)=Nc2cnccn2)c1 | N13CCC[C@@H]1C(O)=Nc1cccc(C(O)=Nc2cnccn2)c1.CC3=O | unichem |
ZINC001564584956_1 | CCOC(=O)N1CCC[C@@H](C1)[C@@H](C)NC(=O)NCc2ccc(cc2F)c3ccco3 | c1%13ccc5cc1F.N16CCC[C@H]%12C1.c15ccco1.C46=O.[C@H]%10%12C.C78=O.CC9.O49.N7%10.N8%11.C%11%13 | zinc20 |
ZINC000328723209_1 | c1cc(ccc1OCC(=O)N2CCOC[C@@H]2[C@@H]3CCCCC3=O)Cl | c1cc(Cl)ccc16.N14CCOC[C@@H]17.[C@@H]17CCCCC1=O.C5C4=O.O56 | zinc20 |
ZINC000437876335_1 | CC(C)n1cnnc1c2ccccc2NC(=O)[C@H](C3CCCCC3)O | c18ccccc15.n16cnnc18.C17CCCCC1.C4(=O)[C@H]7O.CC6C.N45 | zinc20 |
132678757 | OC(=Nc1ccc(-n2cccn2)nc1)N1CCCC1c1ccc2c(c1)OCCO2 | OC(=Nc1ccc3nc1)N1CCCC14.c14ccc2c(c1)OCCO2.n13cccn1 | unichem |
ZINC000507100779_1 | C[C@@H](Cc1ccncc1)NC(=O)C(=O)N2CCC[NH+](CC2)Cc3cscn3 | N15CCC[NH+]7CC1.c19ccncc1.C4(=O)C5=O.c18cscn1.C[C@H]6C9.N46.C78 | zinc20 |
ZINC000904471747_1 | COc1cc(cc(c1OC)OC)Cc2nc(no2)c3ccc(cc3)Cn4cnc5c4cccc5 | c16cc%11cc8c17.n19cnc2ccccc21.c1%13ccc%12cc1.c1%10nc%13no1.CO6.O7C.O8C.C%10%11.C9%12 | zinc20 |
ZINC000669304645_1 | CC(=C)Cn1c(nnc1N2CC[C@@H]([C@@H](C2)CO)c3ccccc3)c4ccc[nH]4 | N15CC[C@H]9[C@H]7C1.n16c5nnc18.c19ccccc1.c18ccc[nH]1.CC(=C)C6.C7O | zinc20 |
ZINC000109374997_1 | Cc1ccc(cc1N(=O)=O)S(=O)(=O)[N-]c2ccc(cc2)C(=O)N[C@H](C)C(=O)N3CCOCC3 | Cc1ccc(S7(=O)=O)cc1[N+](=O)[O-].c18ccc9cc1.N15CCOCC1.[C@@H]6(C)C5=O.C49=O.[N-]78.N46 | zinc20 |
113649224 | Cc1cc(C(N)c2cccc3ccncc23)ccn1 | c15cccc2ccncc12.Cc1cc4ccn1.C45N | unichem |
ZINC001379937221_1 | CC[C@H]1CN(CC[C@@H]1[NH2+]Cc2cnnn2C)C(=O)C(C)(C)COC | [C@H]18CN3CC[C@@H]16.C3(=O)C(C)(C)C4.c17cnnn1C.CC8.[NH2+]56.C57.O4C | zinc20 |
ZINC001241056691_1 | CCOc1ccc(c(c1F)c2cnc(c(n2)C(=O)OC)C)F | c15ccc(F)c7c1F.c17cnc(C)c6n1.C36=O.CC4.O45.O3C | zinc20 |
ZINC000482343662_1 | CC(C)[C@@H](C(=O)N1CCOCC1)NC(=O)N[C@@H](c2ccc(cc2)Cl)C(F)(F)F | CC(C)[C@H]6C3=O.c18ccc(Cl)cc1.N13CCOCC1.[C@H]78C(F)(F)F.C45=O.N46.N57 | zinc20 |
ZINC001812573778_1 | C/C=C/C=C\C(=O)NC[C@H]1CCN([C@@H]1c2cccnc2)C(=O)CSCC=C | [C@H]1%10CCN4[C@@H]1%11.c1%11cccnc1.C=9C3=O.C4(=O)C6.C=8C=9.C7C=C.CC=8.N35.C5%10.S67 | zinc20 |
ZINC000651595934_1 | Cc1cc(sc1S(=O)(=O)N[C@H](C(=O)N)C(C)(C)C)Br | Cc1cc(Br)sc1S3(=O)=O.[C@@H]2(C(N)=O)C(C)(C)C.N23 | zinc20 |
ZINC000589872828_1 | CNC(=O)c1ccc(cc1NS(=O)(=O)c2cc(ccc2Cl)Br)Cl | S4(=O)(=O)c1cc(Br)ccc1Cl.c16ccc(Cl)cc15.C36=O.CN3.N45 | zinc20 |
ZINC000360662691_1 | C[C@H](COC)[C@H](C)C(=O)Nc1cc(cc2c1OCC(=O)N2)Cl | c15cc(Cl)cc2c1OCC(=O)N2.C[C@H](C4)[C@H](C)C3=O.O4C.N35 | zinc20 |
ZINC000297678700_1 | c1cc2c(c(c1)F)CCN(C2)C(=O)C(=O)N3CCC[C@H](C3)O | c1cc(F)c2c(c1)CN4CC2.N15CCC[C@@H](O)C1.C4(=O)C5=O | zinc20 |
ZINC000753459939_1 | Cn1cnc2c1ccc(c2)C(=O)OCC(=O)c3ccc4c(c3)CCC(=O)N4 | c18ccc2c(c1)CCC(=O)N2.Cn1cnc2cc7ccc21.C6C8=O.C57=O.O56 | zinc20 |
ZINC001225533648_1 | Cc1cc(cc(=O)n1C)OC2CC(C2)C#N | Cc1cc4cc(=O)n1C.C13CC(C#N)C1.O34 | zinc20 |
ZINC001212279011_1 | CCOCC[NH+]1C[C@H]([C@@H](C1)OC)NC(=O)c2ccn(n2)C3CCOCC3 | [NH+]18C[C@@H]7[C@H]9C1.c1%10ccn%11n1.C1%11CCOCC1.C6C8.C4%10=O.CC5.O56.O7C.N49 | zinc20 |
ZINC001319802784_1 | Cc1ccn(n1)c2cccc(c2)C(=O)Nc3nnc(s3)c4ccc(cc4)OC | c19cccc8c1.c1%10ccc6cc1.Cc1ccn9n1.c17nnc%10s1.C58=O.N57.O6C | zinc20 |
191252691 | CC(C)(C)c1cc(OC2=C=c3c(c4cc(C#N)cc[c-]4[n+]3=c3cc(C(C)(C)C)cc[n-]3)C=C2)[c-]c(-c2cn(-c3c(-c4ccccc4)cccc3-c3ccccc3)cn2)c1.Cc1ccc2c(c1)N(C)[CH-]N2c1[c-]c(OC2=C=c3c(c4cccc[c-]4[n+]3=c3cc(C(C)(C)C)cc[n-]3)C=C2)cc(C(C)(C)C)c1.[C-]#[N+]c1cc(OC2=C=c3c(c4cccc[c-]4[n+]3=c3cc(C(C)(C)C)cc[n-]3)C=C2)[c-]c(-n2cc(-c3c(-c4ccccc4)cccc... | O5C1=C=c2c(c3cc(C#N)cc[c-]3[n+]2=c2cc%25cc[n-]2)C=C1.O%16C1=C=c2c(c3cccc[c-]3[n+]2=c2cc6cc[n-]2)C=C1.O%19C1=C=c2c(c3cccc[c-]3[n+]2=c2cc8cc[n-]2)C=C1.O%20C1=C=c2c(c3cccc[c-]3[n+]2=c2cccc[n-]2)C=C1.Cc1ccc2c(c1)N(C)[CH-]N2%21.c1%24cc5[c-]c%12c1.c19c%13cccc1%14.c1%21[c-]c%16cc7c1.c1%22cc%19[c-]c%10c1.c1%15c%17cccc1%18.c1%2... | unichem |
ZINC001607204762_1 | COc1ccc(cc1OC)C(=O)NCC(=O)NC[C@]2(CCOC2)C(=O)[O-] | c15ccc%10cc16.[C@@]19%11CCOC1.C7C4=O.C3%10=O.C9(=O)[O-].CO5.O6C.N37.N48.C8%11 | zinc20 |
ZINC000081439104_1 | C[C@H](CN(C)C(=O)c1ccco1)C(=O)NC | C[C@H](C4)C3=O.c15ccco1.N24C.C25=O.N3C | zinc20 |
ZINC001391960610_1 | Cn1c(c(cn1)C(=O)NC[C@H](CNC(=O)C2CC2)O)C(F)F | Cn1ncc8c19.C5[C@@H](O)C6.C38=O.C47=O.C17CC1.C9(F)F.N35.N46 | zinc20 |
ZINC001217181979_1 | COc1ccc2c(c1)ccc(n2)c3nc(no3)c4ccc(nc4)C(F)(F)F | c15ccc2nc7ccc2c1.c18ccc6nc1.c17nc8no1.C6(F)(F)F.CO5 | zinc20 |
ZINC000892153313_1 | CCc1c(nc2ncnn2c1NCCc3nccs3)C | c17c(C)nc2ncnn2c15.c16nccs1.C4C6.CC7.N45 | zinc20 |
ZINC000941744292_1 | Cc1ccc(nn1)C(=O)N[C@@H]2CN(C[C@H]2OC)C(=O)c3cc(c[nH]3)C#N | Cc1ccc8nn1.[C@@H]17CN5C[C@H]16.c19cc(C#N)c[nH]1.C48=O.C59=O.N47.O6C | zinc20 |
ZINC000625000934_1 | CSc1cc2c(cc1NC(=O)[C@H]3CCCN(C3)c4nc5ccccc5s4)OCCO2 | c1%10cc2c(cc18)OCCO2.c17nc2ccccc2s1.[C@H]19CCCN7C1.C69=O.CS%10.N68 | zinc20 |
ZINC000356455826_1 | CCc1cccc(c1NCC(=O)N(C)[C@@H](C)c2ccccc2OC)C | c18cccc(C)c17.c19ccccc14.C5C3=O.N36C.[C@@H]69C.CC8.N57.O4C | zinc20 |
ZINC001493991085_1 | C[C@@H]1[C@H](CCCC1)C(=O)N[C@H]2C[C@@H](C2)NC(=O)COC(C)C | C[C@H]1CCCC[C@@H]19.[C@H]17C[C@H]8C1.C4(=O)C5.C39=O.C6(C)C.N37.N48.O56 | zinc20 |
ZINC001807304983_1 | CC(=O)N[C@@H](c1ccc(cc1)F)C(=O)NC[C@@H]2CCN([C@@H]2c3cccnc3)C(=O)c4cncs4 | c1%12ccc(F)cc1.[C@@H]1%11CCN7[C@@H]1%13.c1%13cccnc1.[C@H]8%12C6=O.c1%10cncs1.CC5=O.C7%10=O.N58.N69.C9%11 | zinc20 |
104746929 | COc1ccccc1C[C@@](C)(CN)N1CCCCC1 | c12ccccc14.C4[C@@]3(C)CN.N13CCCCC1.CO2 | unichem |
116522856 | CCc1noc(CC)c1CNC(=NC)NCc1cccc2c1OCCCO2.I | c18cccc2c1OCCCO2.c15noc6c17.N3C(=NC)N4.CC5.C6C.C37.C48.I | unichem |
ZINC000823684159_1 | CC(C)(C)OC(=O)N1CC[C@@H](C[C@H]1c2ccccc2)[NH2+]Cc3nccs3 | N15CC[C@H]8C[C@H]1%10.c1%10ccccc1.c19nccs1.CC6(C)C.C45=O.O46.[NH2+]78.C79 | zinc20 |
ZINC000411839695_1 | Cc1c(cccc1Br)NC(=O)C(=O)N[C@H](C)C2(CCC2)OC | Cc1c7cccc1Br.C3(=O)C4=O.C158CCC1.[C@H]68C.N37.N46.O5C | zinc20 |
ZINC001027960701_1 | CCOc1cc([nH]n1)C(=O)NC[C@@H]2CCC[NH+]2CCC3CCCCC3 | c16cc9[nH]n1.[C@@H]1%10CCC[NH+]18.C1%11CCCCC1.C49=O.C8C%11.CC5.O56.N47.C7%10 | zinc20 |
ZINC001232782017_1 | Cc1cc(c(cc1F)F)C[NH+]2C[C@@H]3[C@H](C2)OCCN3c4cnccn4 | [NH+]15C[C@@H]2OCCN6[C@@H]2C1.Cc1cc7c(F)cc1F.c16cnccn1.C57 | zinc20 |
ZINC001733017504_1 | C[C@@H](C[NH2+]Cc1ccc(cc1)F)NC(=O)c2cccc3c2cncc3 | c18cccc2ccncc12.c19ccc(F)cc1.C[C@H]5C6.C48=O.[NH2+]67.C79.N45 | zinc20 |
ZINC001813315715_1 | C[C@H](C(=O)NC[C@H]1CCN([C@@H]1c2cccnc2)C(=O)c3ccc4ccnn4c3)n5cccc5 | c19ccc2ccnn2c1.[C@H]1%11CCN7[C@@H]1%12.c1%12cccnc1.C[C@@H]%10C6=O.n1%10cccc1.C79=O.N68.C8%11 | zinc20 |
ZINC001060539071_1 | CCC1(CC1)C(=O)N[C@H](C)c2ccc(cc2)CNC(=O)C | c19ccc%10cc1.C178CC1.C37=O.[C@H]59C.C4(C)=O.CC8.N35.C6%10.N46 | zinc20 |
ZINC001040568847_1 | c1ccc2c(c1)nc(s2)N3C[C@@H]4CCN([C@@H]4C3)C(=O)C5[C@H]6[C@H]5CCC6 | c1ccc2sc8nc2c1.N18C[C@@H]2CCN7[C@@H]2C1.C19[C@@H]2CCC[C@@H]12.C79=O | zinc20 |
ZINC001721478856_1 | CC[C@@H](CNC(=O)CCCC1CCCC1)NC(=O)c2c([nH]c(n2)C)C | c17nc(C)[nH]c1C.C3(=O)CCC8.CC[C@H]5C6.C18CCCC1.C47=O.N36.N45 | zinc20 |
ZINC001128931722_1 | CC(C)(C)OC(=O)N1CCC(CC1)(C(=O)N(C)[C@H]2C[C@@H](C23CCC3)OC)S(=O)(=O)C | N15CCC%10(S(C)(=O)=O)CC1.[C@H]19C[C@H]8C12CCC2.CC7(C)C.C45=O.C6%10=O.N69C.O47.O8C | zinc20 |
ZINC000072097795_1 | C[C@@H]1C[NH+](C[C@H](O1)C)CC2CCN(CC2)C(=O)Nc3ccccc3Oc4ccccc4 | C[C@@H]1C[NH+]9C[C@@H](C)O1.C1%11CCN5CC1.c1%10ccccc17.c18ccccc1.C56=O.C9%11.N6%10.O78 | zinc20 |
ZINC001583745661_1 | c1ccc(cc1)[C@@H]2CCC[C@H]2CNC(=O)[C@@H]3CC(=O)N(C3)CCOc4ccccc4Cl | [C@@H]19CC(=O)N%10C1.c17ccccc1Cl.c1ccc%12cc1.[C@@H]1%12CCC[C@H]1%11.C59=O.C%10C6.C8%11.N58.O67 | zinc20 |
133473412 | Cc1cc(=NC(O)=NCC(C)O)[nH]n1-c1cccc(Cl)c1 | Cc1cc(=NC(O)=NCC(C)O)[nH]n12.c12cccc(Cl)c1 | unichem |
ZINC001032246241_1 | Cc1c(cno1)C[NH+]2C[C@@H]3C[C@H]2CN3C(=O)C4CCCC4 | [NH+]16C[C@@H]2C[C@H]1CN25.Cc1oncc18.C17CCCC1.C57=O.C68 | zinc20 |
ZINC001034237645_1 | Cn1c(cc(n1)C2CC2)C(=O)N[C@@H]3CCCC[NH+](C3)CC#C | [C@@H]16CCCC[NH+]5C1.Cn1nc8cc17.C18CC1.C47=O.C5C#C.N46 | zinc20 |
ZINC001621195318_1 | C[C@H](CC1CCC1)[NH2+]Cc2ccc(cc2)N3CCOC3=O | c17ccc8cc1.N18CCOC1=O.C[C@@H]4C6.C16CCC1.[NH2+]45.C57 | zinc20 |
ZINC000620120881_1 | CCOc1ccc(cc1)C[C@H](C)C(=O)NCC(C)(C)[C@@]2(CCCOC2)O | c15ccc8cc1.[C@@]17(O)CCCOC1.C8[C@H](C)C3=O.C6C7(C)C.CC4.O45.N36 | zinc20 |
ZINC001107423750_1 | Cc1cnc(nc1NC/C=C\CNC(=O)c2nc3c(s2)CCC3)C | Cc1cnc(C)nc17.c18nc2c(s1)CCC2.C5C=9.C=9C6.C48=O.N57.N46 | zinc20 |
ZINC001675753849_1 | CC(C)[C@H]1CCCCCN1C(=O)NCc2cccc(c2)C[NH+]3CCCC3 | [C@H]18CCCCCN14.c19cccc%10c1.[NH+]17CCCC1.CC8C.C45=O.N56.C69.C7%10 | zinc20 |
ZINC000158766507_1 | Cc1c(c([nH]c1C(=O)OC)C)C(=O)Nc2nnc(s2)Cc3ccc(cc3)F | Cc1c7[nH]c(C)c18.c1%10ccc(F)cc1.c16nnc9s1.C47=O.C58=O.O4C.N56.C9%10 | zinc20 |
20352479 | COCCc1ccc(S(=O)(=O)N=c2cc[nH]cc2)cc1 | c14ccc(S(=O)(=O)N=c2cc[nH]cc2)cc1.C3C4.CO3 | unichem |
ZINC000987825335_1 | CN(C[C@@H]1CCN(C1)C(=O)[C@@H]2CCCOC2)C(=O)c3ccccn3 | [C@@H]19CCN4C1.[C@@H]18CCCOC1.c17ccccn1.CN56.C48=O.C57=O.C69 | zinc20 |
ZINC000746220566_1 | Cc1cc(on1)CSc2ccccc2C(=O)NC[C@H](C[NH+]3CCc4ccccc4C3)O | [NH+]17CCc2ccccc2C1.c1%11ccccc19.Cc1cc%10on1.C6[C@@H](O)C7.C59=O.C8%10.S8%11.N56 | zinc20 |
ZINC001370368111_1 | CC(C)NC(=O)C[NH2+][C@H]1CCN(C1)C(=O)CCNC(=O)COC | [C@H]19CCN3C1.C3(=O)CC8.C2(=O)C7.C4(=O)C5.CC6C.N26.[NH2+]79.N48.O5C | zinc20 |
ZINC000557821221_1 | c1cc(ccc1CNC(=O)c2nnc(s2)COc3ccc4c(c3F)CCC4=O)F | c17ccc2c(c1F)CCC2=O.c1cc(F)ccc1%11.c19nnc%10s1.C59=O.C8%11.N58.C6%10.O67 | zinc20 |
ZINC001671480713_1 | c1cnc(cc1S(=O)(=O)N2CCCC2)NC(=O)N3CCC[C@@]4(C3)CCS(=O)(=O)C4 | N16CCC[C@]2(CCS(=O)(=O)C2)C1.c1cnc8cc1S7(=O)=O.N17CCCC1.C56=O.N58 | zinc20 |
ZINC001140932568_1 | c1cc(ncc1Cl)N2CC[NH+](CC2)Cc3cnco3 | c1cc5ncc1Cl.N15CC[NH+]4CC1.c16cnco1.C46 | zinc20 |
ZINC001191605708_1 | C[C@H]1CCCCN(C1)C(=O)c2ccc(n2C)Br | C[C@H]1CCCCN3C1.c14ccc(Br)n1C.C34=O | zinc20 |
ZINC000758066633_4 | C#CCn\1c(=O)/c(=C/c2ccccn2)/s/c1=C(/C#N)\C(=O)c3cccc(c3)Cl | n15c(=O)/c(=C/c2ccccn2)s/c1=C(/C#N)C4=O.c14cccc(Cl)c1.C#CC5 | zinc20 |
ZINC000574291428_1 | C[C@@H]1CC[C@@H]([C@@H]([NH+]1CCOCC(C(F)(F)F)(F)F)C)C(=O)[O-] | C[C@@H]1CC[C@H]5[C@H](C)[NH+]14.C3C(F)(F)C(F)(F)F.C4C2.C5(=O)[O-].O23 | zinc20 |
ZINC000161346192_1 | Cc1ccc(c(c1)C)[C@H](C)[NH2+]C[C@H](c2cccc(c2)OC)O | Cc1ccc6c(C)c1.c17cccc3c1.C5[C@H]7O.[C@@H]46C.[NH2+]45.O3C | zinc20 |
ZINC001208122344_1 | CCc1ccnc(c1)C(=O)N2CCC[C@@H](C2)[NH2+]CC(=O)NCC(C)C | c19ccnc8c1.N13CCC[C@H]7C1.C5C4=O.C6C(C)C.C38=O.CC9.[NH2+]57.N46 | zinc20 |
ZINC000499248007_1 | Cc1ccc(cc1)C[C@@H]2CCCN2C(=O)c3ccc(cc3)NC(=O)c4ccccc4 | Cc1ccc%11cc1.c18ccc7cc1.[C@@H]1%10CCCN15.c19ccccc1.C58=O.C69=O.C%10%11.N67 | zinc20 |
ZINC000359006994_1 | C[C@H]1[C@@H](CCC[NH+]1C)NC(=O)C(=O)N[C@H](C)COCc2ccccc2 | C[C@H]1[C@H]8CCC[NH+]1C.c19ccccc1.C3(=O)C4=O.[C@@H]7(C)C5.N38.N47.O56.C69 | zinc20 |
ZINC001161102808_1 | Cc1ccc(cc1C)[C@@H]2CCCCN2C(=O)c3ccc4c(c3)[C@H]5C[NH2+]C[C@@H]5NC4=O | c17ccc2c(c1)[C@H]1C[NH2+]C[C@@H]1NC2=O.Cc1ccc8cc1C.[C@@H]18CCCCN16.C67=O | zinc20 |
ZINC001686525440_1 | C[C@H](CC(=O)N)NC(=O)NCC1(CCCCC1)c2ccccc2Br | C178CCCCC1.c18ccccc1Br.C[C@@H]5CC(N)=O.C34=O.N35.N46.C67 | zinc20 |
ZINC000968017262_1 | CC[C@@H]1[C@H](CC[NH+]1C)C(=O)N(CC)C2CN(C2)C(=O)[C@@H]3COCC[NH+]3C | [C@@H]1%10[C@@H]9CC[NH+]1C.[C@@H]18COCC[NH+]1C.C17CN5C1.C49=O.N467.C58=O.CC%10.C6C | zinc20 |
ZINC000261468568_1 | CC(C)NC(=O)[C@@H]1CCC[C@H](C1)NC(=O)Cc2csc(n2)NC(=O)c3ccco3 | [C@@H]1%11CCC[C@@H]9C1.c1%12csc8n1.c1%10ccco1.C5(=O)C%12.CC7C.C4%11=O.C6%10=O.N47.N59.N68 | zinc20 |
ZINC000839520267_1 | Cc1c2cccc(c2[nH]c1C(=O)NC[C@@H](c3cc(ccc3OC)OC)O)Cl | Cc1c8[nH]c2c(Cl)cccc12.c19cc6ccc15.C7[C@@H]9O.C48=O.N47.O5C.O6C | zinc20 |
52504736 | CC(C)(C)c1ccc(OCC(=O)Oc2ccc(N3C(=O)c4ccccc4C3=O)cc2)cc1 | N1%10C(=O)c2ccccc2C1=O.c19ccc7cc1.c18ccc%10cc1.CC9(C)C.C6C5=O.O67.O58 | unichem |
ZINC001006646281_1 | Cc1cc(cc(c1)F)C(=O)N[C@@H]2C[C@H]3CC[C@@H]2N3C(=O)CCc4cnc[nH]4 | Cc1cc8cc(F)c1.[C@@H]17C[C@H]2CC[C@@H]1N26.C6(=O)CC9.c19cnc[nH]1.C58=O.N57 | zinc20 |
ZINC000735119726_1 | Cc1ccccc1[C@H](CC(=O)NC[C@@H](c2cccc(c2)OC(C)C)O)NC(=O)N | Cc1ccccc19.c1%10cccc6c1.[C@@H]79CC3=O.C8[C@@H]%10O.C5(C)C.C4(N)=O.N38.O56.N47 | zinc20 |
ZINC001819456344_1 | Cc1ncc(s1)CC(=O)N[C@@H]2CCc3c(sc(n3)NC(=O)c4cc5cn[nH]c5cn4)C2 | [C@@H]19CCc2nc8sc2C1.c1%10cc2cn[nH]c2cn1.Cc1ncc%11s1.C%11C6=O.C7%10=O.N69.N78 | zinc20 |
ZINC000726924780_1 | c1cc(cnc1)/C=C\C(=O)NCCc2ccc(s2)I | c1cncc(C=5)c1.c16ccc(I)s1.C=5C3=O.C4C6.N34 | zinc20 |
125927474 | CCCc1csc(NC(O)=NCC2(SC)CCOCC2)n1 | C136CCOCC1.c15csc4n1.N4C(O)=NC6.CCC5.S3C | unichem |
ZINC001835574949_1 | CCOc1ccc(nn1)C(=O)N2CCOC[C@]3(C2)CN(CCO3)C(=O)C[NH+]=C(N)N | N14CCOC[C@]2(C1)CN5CCO2.c17ccc8nn1.C5(=O)C[NH+]=C(N)N.C48=O.CC6.O67 | zinc20 |
ZINC000534234839_1 | C[C@H](c1[nH]nc(n1)C(C)C)[NH2+]Cc2cccc(c2)NC(=O)c3ccc(cc3Cl)Cl | c18ccc(Cl)cc1Cl.c1%11cccc7c1.c19nc%10n[nH]1.C[C@@H]59.C%10(C)C.C48=O.[NH2+]56.C6%11.N47 | zinc20 |
ZINC000322255535_1 | CCOCCCNS(=O)(=O)c1c(cc(c(c1C)CC(=O)[O-])C)C | S5(=O)(=O)c1c(C)cc(C)c6c1C.C3CC4.C6C(=O)[O-].CC2.O23.N45 | zinc20 |
ZINC001366667511_1 | C[C@@H](CCC[NH+]1CCC[C@@H]1CNC(=O)Cn2c(nnn2)C(C)C)O | C[C@H](O)CCC4.[NH+]14CCC[C@@H]17.n16nnnc18.C3(=O)C6.C8(C)C.C57.N35 | zinc20 |
ZINC000739368851_1 | Cn1cc(c(n1)C2CCCCC2)C(=O)OC3CCN(CC3)c4ccc(c(c4)OC)N(=O)=O | c18ccc([N+](=O)[O-])c7c1.Cn1cc9c%10n1.C16CCN8CC1.C1%10CCCCC1.C59=O.O56.O7C | zinc20 |
53864399 | CC1CCCN(S(=O)(=O)c2ccc(C(=O)NCC(C)(C)N3CCOCC3)cc2)C1 | S7(=O)(=O)c1ccc8cc1.CC1CCCN7C1.N16CCOCC1.C5C6(C)C.C48=O.N45 | unichem |
ZINC001156769998_1 | c1ccc(cc1)CN([C@@H]2CCCN3[C@@H]2COC3=O)C(=O)c4ccc5c(c4)nc(s5)Br | [C@@H]18CCCN2C(=O)OC[C@H]12.c19ccc2sc(Br)nc2c1.c1ccc%10cc1.N678.C69=O.C7%10 | zinc20 |
69881989 | CN(C)c1ccc(CC2CNC(Cc3ccc(N(C)C)cc3)N2)cc1 | c14ccc8cc1.c19ccc5cc1.C16CNC7N1.CN4C.N5(C)C.C68.C79 | unichem |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.