CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
88,702,547 | C/C=C(\C)CC1(O)C=CC(=O)C1 |
2,193,836 | Cc1sc(NC(=O)CSc2nnc(CNC(=O)c3cccc([N+](=O)[O-])c3)n2C)nc1-c1ccccc1 |
21,026,966 | CC(=O)C1([S+]2CCCC2)CC1 |
142,726,262 | CCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)OC1=[P+]([O-])O1 |
139,472,272 | O=C1CCC(=O)N1C=CS |
160,091,036 | Nc1cc(F)ccc1C(=O)O.Nc1cc(F)ccc1CO |
16,656,960 | Cc1cc(Nc2nc(NCC(F)(F)F)c3cc[nH]c3n2)ccn1 |
169,755,303 | CC1(O)CCC(N(C(=O)O)[C@H]2CC[C@@H](c3cc(NC(=O)Cc4ccc(F)cc4)n[nH]3)C2)CC1 |
142,923,331 | C=C(C)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[H]/N=C/CCOc1ccc2c(ccn2C(C)C)c1 |
26,831,328 | Cc1c(C(=O)Nc2ccc(S(=O)(=O)N3C[C@@H](C)O[C@@H](C)C3)cc2)oc2ccc(F)cc12 |
144,231,357 | CC.CC(=O)c1ccc(C(=O)O)cc1C(=O)O |
154,586,698 | CCCCCCCCCCCCNC(=O)C1CCNC1 |
145,435,285 | CCC[C@@H]1NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)/C(=C\CN)NC(=O)[C@@H](NC(=O)[C@H](Cc2nn[nH]n2)NC(=O)C(NC(=O)[C@@H](N)CCN)[C@@H](C)O)CCNC(=O)[C@H]([C@@H](C)O)NC1=O |
160,107,129 | CC(C)(C)OC1CCCc2c1cccc2C(C)(C)C.CC(C)(C)OC1CCCc2ccc(C(C)(C)C)cc21.CC(C)(C)OC1CCc2c1cccc2C(C)(C)C.CC(C)(C)OC1CCc2ccc(C(C)(C)C)cc21.CC(C)(C)O[C@@H]1CCc2c1cccc2C(C)(C)C.CC(C)(C)O[C@@H]1CCc2ccc(C(C)(C)C)cc21.CC(C)(C)O[C@H]1CCc2c1cccc2C(C)(C)C.CC(C)(C)O[C@H]1CCc2ccc(C(C)(C)C)cc21 |
136,269,921 | O=[N+]([O-])c1ccc2nc(N=Cc3ccccc3O)sc2c1 |
12,136,580 | COc1cc2nc(-c3ccccc3)nnc2cc1F |
87,086,097 | O=C(Nc1ccc(Br)cc1C(=O)N/N=C/c1cccc(F)c1)c1ccc(C(S)c2ccncc2)cc1 |
161,749,563 | c1ccc(-n2c3ccccc3c3cc(-c4cc5ccccc5c5ccccc45)c4ccccc4c32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cccc(-c5ccc6c(ccc7ccccc76)c5)c4)c4ccccc4c32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cccc(-c5ccc6ccc7ccccc7c6c5)c4)c4ccccc4c32)cc1 |
159,831,312 | C1CN=C(C2=NCCC2)C1.Cc1ccc(C(C)C)cc1.Cl[Ru+].[CH].[Cl-] |
164,115,042 | C[C@]12CCC(O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CCO)CC[C@@H]12 |
59,545,077 | CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC(CC)C(=O)O |
89,437,688 | CCC1CC(C(=O)O)CCN1C(=O)c1cc2c(C)nn(C3CCCCC3)c2s1 |
1,104,611 | COC(=O)C1=C(C)N=c2sc(=Cc3ccccc3F)c(=O)n2[C@@H]1c1ccc(OC)cc1 |
15,662,036 | COc1cc(-c2ccnc3nccn23)cc(OC)c1OC |
125,729,951 | COc1ccc(-c2nc(N=Cc3cccc(OC)c3OC)sc2-c2ccc(OC)cc2)cc1 |
118,200,739 | CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(S(C)(=O)=O)c3cc(-c4cccnc4)nn23)cc1 |
157,522,777 | O=C1CC2(CCOCC2)N(O)C2(CCOCC2)C1.O=C1CC2(CCOCC2)NC2(CCOCC2)C1 |
164,567,963 | Brc1cccc2c(I)cncc12 |
168,125,092 | c1ccc(-c2nc(-c3cc(-n4c5ccccc5c5cc6ccccc6cc54)cc4oc5ccccc5c34)nc3c2oc2ccccc23)cc1 |
91,795,864 | COC1CCN(C(=O)c2ccccc2-c2ccccc2F)CC1 |
67,309,487 | Cc1cc(-c2ccc(NC(=O)Cc3ccccc3Br)cc2)ccn1 |
139,789,902 | CCCCCCCCCCOc1ccc(CCc2cccc3ccccc23)c(C(=O)OCCCC(CCC)C(F)(F)F)c1 |
68,409,365 | CN(C)c1ccc(NC(=O)NCCCCCCC(=O)O)cc1 |
60,112,693 | Cc1ccc(-c2ccccc2)cc1I |
125,753,993 | COc1cc(C(=O)N/N=C\c2cn(Cc3ccc(Cl)c(Cl)c3)c3ccccc23)ccc1I |
99,730,637 | C=CCN(C[C@@H](O)COc1ccccc1)C[C@@H]1CC(c2ccc(Cl)cc2)=NO1 |
88,868,992 | c1ccc(-c2ccc3c(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)c4ccccc4c(-c4ccccn4)c3c2)cc1 |
343,159 | COC1=CCC=C(C(C)(C)C)C1 |
144,926,297 | COc1cc2c(cc1OC)N(O)CC=C2OC1=CC=C(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)CC1C |
10,135,746 | CCOC(=O)Cc1csc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)n1 |
161,195,863 | CN=P(c1ccccc1)(c1ccccc1)c1ccccc1.COc1ccc(-c2ccc(OS(=O)(=O)CCN(CCS(C)(=O)=O)c3ccccc3)cc2)cc1.Cc1ccc(-c2ccc(O[Si](C)(C)C(C)(C)C)cc2)cc1.O=S(=O)(F)CCN(CCF)c1ccccc1.O=S=O |
125,697,819 | O=C(COC(=O)c1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1)Nc1ccc(Cl)cc1 |
148,964,220 | CC[C@@H](Nc1nc(Nc2cnc(N3CCOCC3)c(F)c2)c(C#N)cc1F)[C@H](C)CC(=O)OC(C)(C)C |
138,737,635 | C#CCOC(C)CCOC(C)CC(=O)N1CCC(CC(=O)ON2C(=O)CCC2=O)(CC(=O)ON2C(=O)CCC2=O)CC1 |
71,692,343 | C[C@H](CCC(=O)NCCc1c[nH]c2ccc(Cl)cc12)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C |
72,726,870 | CC(=CCCc1ccoc1)CCC=C(C)CCCC(C)CC(=O)O |
91,826,421 | CC(C)C[C@H](NC(=O)C1=CC2C[C@H]3[C@H]4Cc5ccc(O)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O)C(N)=O |
165,046,372 | C.CN(C)c1ccc2c(c1)Cc1ccccc1N2c1ccc2c(c1)Cc1ccccc1-2 |
142,572,776 | Cc1ncsc1-c1ccc(C2(C)N=C(C3CC(O)CN3C(=O)C(c3cc(OCCN4CCC(NC(=O)c5cc6c(cc5CS(C)(=O)=O)-c5cn(C)c(=O)c7[nH]cc(c57)CN6c5ncc(F)cc5F)C4)no3)C(C)C)NC2=O)cc1 |
168,244,897 | CCc1cc(C(=O)N2CCC3(CC2)OC2CC[C@@H](c4cc(F)cc(F)c4)N2C3=O)no1 |
126,036,085 | CCOc1ccc([C@@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OCc5ccc(C#N)cc5)c(Br)c4)c(=O)n32)cc1 |
118,139,622 | CC(C)(C)OC1CN(C(=O)NC2CCCCc3cc(-c4cc(Nc5cc6n(n5)CCOC6)ncn4)ccc32)C1 |
132,217,512 | C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)C=O)[C@@H]1C/C=C1/C(=O)OC[C@H]1C |
92,954,130 | CC(C)(C)NC[C@H](O)c1ccc(N)c(C#N)c1 |
984,381 | Cc1ccc(C)c(S(=O)(=O)NCc2ccc(C(=O)N3C[C@H](C)C[C@H](C)C3)cc2)c1 |
17,715,712 | CCOc1ccccc1NC(=O)c1cn(CC)c2ccc(Cl)cc2c1=O |
92,322,196 | COC(=O)c1cc(S(=O)(=O)N2CCN(c3cccc(C)c3)[C@@H](C)C2)c[nH]1 |
138,725,365 | CC(C)(C)OCC(CO)COCCOCCCNC(=O)C(C)(C)C |
139,605,710 | CC(C)c1ccc2c(N)c(C(=O)c3ccccc3)oc2n1 |
87,712,711 | Cc1ccc(Cc2coc(C(=O)/C=C(\O)c3nn[nH]n3)c2)cc1 |
169,261,103 | COc1cccc2c1C(=O)N(Cc1ccc(NS(=O)(=O)C(F)(F)F)cc1)CC2 |
141,100,028 | COC(Cn1ncc2cc(OC3(C#N)C=C(F)C=CC3)ccc21)OC |
161,255,007 | NCCCCCC(=O)O.O=C(O)N1CCCCC1 |
151,558,668 | CCCC[N-]CCCC.CCCC[N-]CCCC.CCCC[N-]CCCC.FC(F)(F)[Ge]([c-]1cccc1)(C(F)(F)F)C(F)(F)F.[Hf+4] |
69,041,087 | O=C(N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)c1ccc(C(c2ccccc2)c2ccccc2)[nH]c1=O |
88,281,376 | CCCCCC(CCC(C(=O)NC(=O)NC)c1ccc(OC)cc1)N=S(=O)=O |
167,081,271 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CCCCCCCCCCC(=O)N2CC(c3c[nH]c4nnc(-c5ccccc5O)cc34)C2)C(C)(C)C)cc1 |
69,442,759 | CCCN(CCOC)c1c(C)c(N)nc2cc(-c3ccc(Cl)cc3CC)nn12 |
138,572,314 | Cc1cc(N[S+]([O-])CC2(C#N)CC2)ccc1-c1cc(NC(=O)C2CC2)nc2[nH]ccc12 |
73,195,725 | CCC=CC1=NCCN1 |
46,222,828 | CC(C)n1cc(C(=O)C(=O)NCCN2CCCCC2)c2cc(N)c(Cl)cc21 |
155,404,263 | CC1=C/[C@@H](O)C[C@@H](F)Cc2ncc([nH]2)C(=O)N2CCC[C@@H]2C(=O)O[C@H](C(C)(C)C)[C@H](C)/C=C\C(=O)NC/C=C\1 |
71,678,613 | COc1ccc(-c2cc3ccc(N4C[C@@H](C)N[C@@H](C)C4)cc3c(=O)o2)cc1 |
155,692,335 | CCC(CC1(Cc2ccccc2)CCCCCCCC1)C(=O)Nc1c(C)cccc1C |
158,645,944 | Cc1c(C#N)c(C#N)c(C)c2c(F)c(F)c(F)c(F)c12.Cc1c(C#N)c(C#N)c(C)c2c(F)ccc(F)c12.Cc1c(C#N)c(C#N)c(C)c2cc(F)c(F)cc12 |
71,896,863 | NS(=O)(=O)c1ccc(C(=O)OCc2coc(-c3ccccc3)n2)o1 |
11,543,833 | O=Nc1ccc(C(=O)O/N=C/c2ccc(F)c(F)c2)cc1 |
140,461,494 | COC(=O)c1cc(COCC(C)(C)C)ccc1Br |
157,070,167 | CC(C)(C)c1ccc2c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3cc(C(C)(C)C)ccc3c(-c3ccccc3)c2c1.CC(C)(C)c1ccc2c(-c3ccc(-c4cccc5ccccc45)cc3)c3cc(C(C)(C)C)ccc3c(-c3ccccc3)c2c1.CC(C)(C)c1ccc2c(-c3ccc(-c4ccccc4)c4ccccc34)c3cc(C(C)(C)C)ccc3c(-c3ccccc3)c2c1.CC(C)(C)c1ccc2c(-c3ccc4c5c3C=CC3=CC=CC(=CC4)C35)c3cc(C(C)(C)C)ccc3c(-c3ccccc3)c2c1 |
46,364,528 | Cc1ccc(-c2nc(CN3CCN(C(=O)Nc4ccccc4Cl)CC3)c(C)o2)cc1 |
137,488,814 | CCCCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)ccnc5[nH]4)c3n2)c1 |
160,941,040 | COCc1nnc2n1Cc1c(C#Cc3ccc(C(C)C)cc3)ncn1-c1ccc(C)cc1-2 |
75,415,512 | CCCn1nc(C(=O)Nc2ccc(C(=O)O)cc2O)ccc1=O |
70,373,135 | Nc1nc(CC2CCN(C(=O)Nc3cccc(Cl)c3)CC2)nc2c1ncn2[C@@H]1O[C@H](C(=O)NC2CC2)C(O)C1O |
19,804,410 | CCCCc1nc(CCc2ccccc2)nn1Cc1ccc(-n2c(-c3nn[nH]n3)ccc2C(C)C)cc1 |
140,151,031 | Cc1nc(N(C)C)nc2sc(C(N)=O)c(N)c12 |
19,103,143 | CCCCCC(C)N(Cc1ccc(CCC(C)C)cc1)C(Nc1ccc(N(C)C)cc1C)=C1C(=O)OC(C)(C)OC1=O |
97,336,863 | Cc1ccccc1C[C@H](C)NCC(=O)N1CCOCC1 |
53,922,447 | CC(C#Cc1ccccc1)=CCONC(=O)c1ccc(F)c(F)c1Nc1ccc(I)cc1C |
16,353,787 | COc1ccccc1N(C)S(=O)(=O)c1ccc(C(=O)NCCC(=O)N2CCCC2)cc1 |
5,090,274 | Cc1ccc(OCC(=O)O)c(C(C)C)c1 |
4,505,666 | CCCCC(=O)NC(=S)Nc1ccc2oc(-c3ccc(OCC)cc3)nc2c1 |
156,555,460 | IN1CCC(C2(I)CC2)C1 |
137,501,852 | Cn1c2nc(CC(N)=O)sc2c2cnn(Cc3cccc4[nH]ncc34)c(=O)c21 |
67,893,141 | CCNC(=O)c1c(Cl)c(=O)nc(CC)n1Cc1ccc2oc(-c3ccccc3NS(=O)(=O)C(F)(F)F)c(Br)c2c1 |
54,064,948 | C/C=N/C(c1cnc(-c2ccccc2)nc1-c1ccccc1)C(O)c1ccccc1 |
20,183,328 | CSc1ccc([N+](=O)[O-])cc1-c1nc(-c2ccccc2)nc(C)c1C(=O)NCCN(C)C |
169,833,840 | CCc1c2c(nc3ccc(OC(=O)N(C)CCN(C)C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NCCCCC(C)C)C(C)C)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC |
168,079,145 | CCOc1cc([C@@H](C)C(CCCC(C)(C)c2ccccc2)C(=O)CC2(C(C)=O)CCC2)cc(OCC)c1C(C)C |
135,846,113 | Cc1c(Cc2c(F)cccc2F)nc(N2CCCCCC2)[nH]c1=O |
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