CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
163,395,201 | COc1cc(F)c(-c2cnc(C3CC3C(=O)OC(C)(C)C)cn2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1 |
170,287,533 | C1=Cc2sc3cccc(-c4cccc5sc6ccc(-n7c8ccccc8c8ccc9c%10ccccc%10n(-c%10ccccc%10)c9c87)cc6c45)c3c2CC1 |
124,676,424 | C[C@@H](Oc1ccc(N=[N+]=[N-])cc1)C(=O)O |
66,766,506 | C=C(C)C(=O)OCC12CC3CC(C)(CC(O)(C3)C1)C2 |
58,313,188 | C=CCN1C2CCCC1CN(C(c1ccc(C(=O)N3CCCCC3)cc1)c1cccc(OC)c1)CC2 |
22,137,447 | CC(C)(C)c1ccc(S(=O)(=O)N(Cc2cccc(O)c2)c2ccc(OCCN3CCCC3)cc2)cc1 |
138,558,948 | COC(=O)C(C)(C)Cn1cc(-c2cc(F)c(N)c(F)c2)nn1 |
158,141,282 | C=C1[C@H]2CCC[C@H]2n2c(nc3c(oc4cc(F)ccc43)c2=O)CN1C |
138,605,771 | CC(C)C(C)(C)N(C)CO |
18,520,131 | OCC1(c2ccccc2)CCN(CCCC(c2ccccc2)(c2ccccc2)c2ccccc2)CC1 |
156,850,176 | CC.CC(C)Cc1sc(-c2ccc(NC(=O)c3ccccc3)c(C(=O)O)c2)nc1-c1ccc(Cl)c(Cl)c1 |
20,319,232 | Nc1c(Br)cc(C(=O)O)cc1CN1CCCCCC1 |
140,699,641 | CCC(=O)CC(=O)O[In](OC(=O)CC(=O)CC)OC(=O)CC(=O)CC |
146,239,219 | Cc1cc(Oc2ccc(C(Cc3cccc(N)c3)n3nc(C)c4c(C(=O)O)cc(/C=C/c5ccccc5)nc43)cc2)cc(C)c1C |
3,277,554 | CCn1cc(CN(C)S(=O)(=O)c2ccc(C)c(C)c2)cn1 |
129,301,409 | CC(COCc1ccccc1)C(=O)Nc1n[nH]c(-c2ccc(-c3cccc(COC(C)C(=O)Nc4n[nH]c(-c5ccccn5)n4)c3)cn2)n1 |
124,893,127 | CC(C)=CCC[C@](C)(O)[C@@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)C[C@]12C |
158,235,463 | C.C.CNC1CC(N)C1C(=O)O.N.[V] |
56,665,975 | C=CCN(CC=C)Cc1coc(-c2ccc(F)cc2)n1 |
96,070,085 | C[C@@H](c1ccccc1)c1ccc(Cl)cc1 |
51,488,456 | COc1cccc(NC(=O)N(Cc2ccncc2)C2CC2)c1 |
44,229,345 | CC1(C)CC(=O)c2c(C(F)(F)F)nn(-c3ccc(C(N)=O)c(NC4CCC(OCCCCC(=O)NO)CC4)c3)c2C1 |
157,199,269 | C.Cc1nsc(C)n1 |
92,358,641 | COc1ccc(Cl)cc1NC(=O)CSc1nc2nccnc2c(=O)n1C[C@@H]1CCCO1 |
59,963,129 | CC1(C)CCC(C)(C)c2cc(/C(=C\c3ccc(COO)cc3)c3ccccc3)ccc21 |
166,827,557 | CC12CCC3C(C)(C)C(N)CCC3(C)C1Cc1cc(NS(C)(=O)=O)ccc12 |
140,914,465 | COc1cc(CO)c(-c2cn3ccc(N4CCN(c5cnc(N6CCC(NS(=O)(=O)C7CC7)CC6)cn5)CC4)cc3n2)cc1Cl |
158,688,112 | COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCOCC5)cc4)cc3n(C(C)c3cccc(CC(=O)/C=C/CN(C)C)c3)c2=O)c1Cl.COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccc(N5CCOCC5)cn4)cc3n(C(C)c3cccc(CC(=O)/C=C/CN(C)C)c3)c2=O)c1Cl.COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccn(C)n4)cc3n(C(C)c3cccc(CC(=O)/C=C/CN(C)C)c3)c2=O)c1Cl.COc1cc(OC)c(Cl)c(-c2cc3cnc(Nc4ccncn4)cc3n(C(C)... |
67,065,086 | CC1(OC(=O)/C=C/C(=O)O)CCCC1 |
136,509,511 | O=C(Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccn6)cccc5[nH]4)c3c2)c1)C1CCCC1 |
118,688,458 | CCN(C(=O)CCC(C)C)C1CCC(c2[nH]ncc2CN(C)CCNC)CC1 |
167,314,195 | CCOC(=O)C(CC(=O)O)C(CC)c1csc(Nc2ccc(C)cc2)n1 |
167,430,654 | Cc1cc(-c2cnnn3cc(C(=O)O)cc23)ccc1CN |
58,896,254 | O=C(NC1CCCC[C@@H]1CS(=O)(=O)c1ccc(-n2ccccc2=O)cc1)c1ccc(Cl)s1 |
135,466,476 | NC(=O)c1ccccc1Oc1cn[nH]c1-c1ccc(O)cc1O |
87,136,150 | CCCCCCCC/C=C/CCCCCCCCOP(=O)([O-])CCCCCCCC/C=C/CCCCCCCC.CCCCCCCC/C=C/CCCCCCCCOP(=O)([O-])CCCCCCCC/C=C/CCCCCCCC.[Ni+2] |
89,608,270 | Cc1c(C(=O)NC23CC(C(=O)O)(C2)C3)cc(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)n1CC1CCCCC1 |
169,043,091 | CC[C@@H](C)OC(=O)OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O |
139,571,869 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1cc3c(cc1c2CNCC(C)C)OCO3 |
22,602,743 | O=C(O)CCc1ccccc1OCCCNc1ccccn1 |
117,699,583 | CC1(C(=O)N2CCC(C(=O)N3C[C@@H](c4ccc(Cl)cc4)[C@](C)(CNC(=O)O)C3)CC2)CC1 |
93,977,188 | Cc1cccc(-n2ncc(C(=O)N[C@@H](C(N)=O)c3ccccc3)c2C)c1 |
140,453,946 | CN(C)CCOc1cc(NS(=O)(=O)c2cccc3nonc23)ccc1Cl |
14,371,779 | CCCCCC(=O)OC[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCC |
164,995,845 | CC(=O)C1C(=O)CC2(CC2)N[C@H]1C.CCOC(=O)C1C(=O)C[C@H](C)NC12CC2.CCOC(=O)C=C1CC1.CCOC(=O)CC1(N[C@@H](C)CC(C)=O)CC1.C[C@H]1CC(=O)CC2(CC2)N1.C[C@H]1C[C@@H](O)CC2(CC2)N1.C[C@H]1C[C@H](O)CC2(CC2)N1 |
2,584,079 | Cc1ccc(Cl)c(NC(=O)COC(=O)C2=COCCO2)c1Cl |
92,657,343 | C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CN1C(=O)/C(=C\c2ccc(Cl)cc2)Sc2ccccc21 |
135,555,980 | COC(=O)Cn1c(C)cc(O)c(C(=O)/C=C/c2cccc(OCC#N)c2)c1=O |
46,261,666 | COc1cccc(NC(=O)c2ccc(CNc3c(N4CCCC4)c(=O)c3=O)cc2)c1 |
136,044,299 | O=C(/N=c1\nc2cccc(Cl)c2c2n1CCN2)c1cccnc1 |
141,137,463 | On1c(-c2ccccc2)nc(-c2ccc3c(c2)OCO3)c1-c1ccccn1 |
140,546,080 | CCc1cc(I)cc(C)c1CC(=O)NC(C)(C#N)C(C)C |
43,602,730 | Nc1cccc(NS(=O)(=O)c2cc(F)cc(F)c2)c1 |
125,441,603 | CCn1cc(CNC(=O)NC[C@@H](O)COc2ccc(Cl)c(C)c2)c(C)n1 |
161,011,149 | C.CC.CC.CC.CC.CC.CC.CC.CC.CC(=O)c1ccc(Oc2ccccc2)cc1.CC(=O)c1ccc(Oc2ccccc2)cc1.c1ccc(OCOc2ccccc2)cc1.c1ccc(Sc2ccc(Sc3ccccc3)cc2)cc1.c1ccc(Sc2ccccc2)cc1.c1ccccc1 |
124,910,674 | CCc1cc(C(F)(F)F)c2c([C@@H]3CCCN(C(=O)[C@@H]4C[C@H]4C)C3)noc2n1 |
160,001,019 | [C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5C)cc4n(-c4cccc5c4C(=O)N(c4ccc(-c6ccccc6)cc4)C5=O)c3c2)c(C)c1 |
144,087,220 | Cc1cc(F)cc(CCCN(C)C(=O)CC(=O)N(C=O)CCCc2cc(C)cc(F)c2)c1 |
123,202,970 | COC1=CCC(CCl)C=C1 |
98,220,854 | CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Cl)cc2)C(C#N)=C(SCC(=O)Nc2ccc(C)c(C)c2)N1 |
58,975,746 | C=CCOCC(COCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)COC(=O)C(=O)c1ccccc1 |
140,175,043 | CCCN[Si](OC)(OC)C1CCCC1 |
58,390,871 | CCN(CC)CCCCC(=S)NN |
166,758,513 | CNS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1.CSc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1 |
7,560,102 | COC(=O)c1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN(C)C)cc1 |
47,043,334 | O=C(NCc1ccc(N2CCCCCC2)nc1)c1cc(-c2ccccc2)n[nH]1 |
162,184,426 | Cc1c(F)c(F)c(C(c2c(F)c(F)c(C)c(F)c2F)(C(F)(F)F)C(F)(F)F)c(F)c1F.Cc1ccc(C(C)(C)c2ccccc2)cc1.Cc1ccc(C(C)(c2ccccc2)c2ccccc2)cc1.Cc1ccc(C(c2ccccc2)(C(F)(F)F)C(F)(F)F)cc1.Cc1ccc(C2(c3ccccc3)CCCCC2)cc1.Cc1ccc(C2CCC(c3ccccc3)CC2)cc1.Cc1ccc(CCc2ccccc2)cc1.Cc1ccc(COCc2ccccc2)cc1.Cc1ccc(COc2ccccc2)cc1.Cc1ccc(OCc2ccccc2)cc1.Cc1cc... |
125,594,814 | C[C@H](O)CNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cc(Cl)cc(Cl)c3)cc2)C1 |
53,573,531 | CCn1cc(CN2CCCN(C(=O)c3ccc(C#N)cc3)CC2)cn1 |
97,307,091 | C[C@@H]1CCCC[C@@H]1NCc1cccc(Cl)n1 |
86,321,986 | Brc1cc(Cc2ccccc2)ccc1O[C@H]1CCNC1 |
3,145,373 | COc1ccc(OC)c(-c2nc(Nc3ccccc3C)sc2CC(=O)O)c1 |
92,740,432 | C[C@@]1(C(=O)NC2CCCCC2)Cn2c(nc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2 |
144,141,839 | CC(C)C(=O)C(Cc1ccc(CCCC(=O)O)cc1)C(C)O |
69,287,487 | CC(C)COC1([Si])CCCCC1(OCC(C)C)OCC(C)C |
87,820,711 | CCCCCCCCCCCCCC=CCCc1ccccc1C1=CC(CCCC)=C(c2ccccc2CCC=CCCCCCCCCCCCCC)[N+]1=[N-].[CH2-]C.[CH2-]C.[Ni+2] |
143,831,013 | CC.CC(C)c1nc2c(oc3ccc(Br)cc32)c(=O)[nH]1 |
141,556,750 | CC(C)(CCl)NC(=O)c1ncccc1Cl |
7,538,365 | CC[C@H](C)n1cnc2c(c1=O)c1nc3ccccc3nc1n2CCc1ccccc1 |
896,809 | CCOc1cc(CO)ccc1OCc1ccc([N+](=O)[O-])cc1 |
6,011,033 | OB(O)/C=C/c1ccc(-c2ccccc2)cc1 |
95,850,120 | CCCn1ncc(C(=O)Nc2nc(-c3c(C)[nH]c4ccc(OC)cc34)cs2)c1C |
69,534,932 | COC(=O)C1=CN(C(=O)OC(C)(C)C)CC=C1 |
68,264,838 | O=C(O)C1CCCN1Cc1ccc(CCc2ccc(-c3ccc(Cl)cc3)cn2)cc1 |
162,063,943 | CC(=O)Nc1cccc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)n1.CNc1cccc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)n1.CS(=O)(=O)Nc1cccc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)n1.N#CNc1cccc(C2CCC(N3CC(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)C3)CC2)n1 |
168,254,909 | CC.CCCC1NC(=O)C(CCC)NC1=O |
59,723,614 | C[C@H]1[C@H]2CC[C@H]3[C@@H]4CCC5C[C@@H](N(C)C(=O)Cc6cccs6)CC[C@]5(C)[C@H]4CC[C@]23CN1C |
14,663,912 | CCOn1cc[n+](CC(=O)c2ccc(Cl)cc2)c1 |
21,885,069 | CCCCOP(OCC(C)CC)Oc1c(C(C)(C)C)cc(C(C)(C)C)cc1C(C)(C)C |
18,699,187 | Cc1c(Br)cc2c(c1C(C)(C)C)OCC2(C)C |
59,586,327 | C=CCc1c(C)nc(CN(C)C)nc1N1CCOc2ccc(-c3ccc4nc(C)[nH]c4c3)cc2C1 |
58,499,910 | CCn1c(Oc2ccc(F)cc2)nnc1[C@@H](C)NS(=O)(=O)c1cc(Cl)ccc1Cl |
20,338,574 | NC(=O)c1ccccc1N(CCN1CCN(c2ccccc2)CC1)C(=O)c1ccc(O)cc1 |
21,358,350 | CNC(=O)Nc1nc(N)c(-c2nc(-c3cccc(NC(=O)C(O)CC(C)C)c3)cs2)s1 |
162,161,799 | CC1(C)OB(c2cccc3c2ccc2c4ccccc4c4ccccc4c32)OC1(C)C.O=[N+]([O-])c1ccccc1-c1cccc2c1ccc1c3ccccc3c3ccccc3c21.O=[N+]([O-])c1ccccc1Br |
50,850,916 | CN(C)C(=O)Cc1cccc(-c2nn3c(CC(=O)N(C)C)nnc3s2)c1 |
145,542,004 | Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1N(N)/C=C(\N)c1cnn(C)c1C |
171,075,497 | Cc1ccc(-c2c(-c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)cnn2C)c(C)c1 |
59,092,063 | CC(C)C(CO)NCc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12 |
124,636,581 | CC(C)=CCc1c2c(c(O)c3c1O[C@]14C(=C[C@H]5C[C@@H]1C(C)(C)O[C@@]4(C/C=C(\C)C(=O)O)C5=O)C3=O)C=CC(C)(C)O2 |
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