CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
6,270,543 | COc1ccccc1NC(=O)C(=O)N/N=C\c1cccc([N+](=O)[O-])c1 |
72,020,219 | CCNC(=O)NCCCOC(=O)C1CCCCC1 |
71,770,970 | C#CCC(C)(C)C/C=C(\C)CO |
653,685 | COc1cccc(-c2nnn(CC(=O)O)n2)c1 |
126,435,498 | O=C1NC2(CCN(Cc3cccc(Cl)c3)CC2)C[C@H]1c1ccccc1 |
163,820,391 | C=C=C1CC1C1(C)C=C(C)C=CC(C(F)(F)OC2=CC(C)(C)C=C(C)C=C2)=C1 |
54,413,440 | CCCCn1cccc1C=CC=C(C#N)C(=O)O |
159,486,363 | COc1ccccc1NC(=O)c1cnc2[nH]cc(-c3ccoc3)c2c1.Nc1cccc(NC(=O)c2cnc3[nH]cc(-c4ccoc4)c3c2)c1.O=C(Nc1cccc(OC(F)(F)F)c1)c1cnc2[nH]cc(-c3ccoc3)c2c1.O=C(Nc1cccc2ccccc12)c1cnc2[nH]cc(-c3ccoc3)c2c1.O=C(Nc1ccccn1)c1cnc2[nH]cc(-c3ccoc3)c2c1.O=C(Nn1cnnc1)c1cnc2[nH]cc(-c3ccoc3)c2c1.O=C(c1cnc2[nH]cc(-c3ccoc3)c2c1)N1CCCC1.O=C(c1cnc2[nH]... |
142,071,005 | C/C=C\c1oc(CN)cc1C.CC.CC.CC |
126,503,430 | Cc1ccc(/C=C/c2cc(F)cc(F)c2OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 |
95,047,446 | Cc1nc(N(C[C@@H]2CCC(=O)N2)C(C)C)c2ccsc2n1 |
72,862,077 | CN(Cc1ccc2nsnc2c1)C(=O)c1ccc(N2CCCC2=O)cc1 |
131,809,040 | CCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCCCC(C)CC |
165,103,182 | CC/C=C(/C(F)F)C(C/N=C/N)c1cc(N2C3CCC2COC3)nc(N2C3CC[C@@]2(C)COC3)n1 |
157,842,130 | CN1CCC[C@H]1COc1nc2c(F)c(Br)c(CCCC#N)cc2c2c1NC(=O)C21CCCN(C(=O)OC(C)(C)C)C1 |
162,706,685 | Cc1ccccc1N1C(c2ccccc2)NC(C)[C@@H]1C |
67,724,671 | CCCCCC1CCC(C2([C@@]3(F)C=C[C@@H](COC[C@@H]4C=C[C@](F)(C5(C6CCC(CCCCC)CC6)CCCCC5)C=C4F)C(F)=C3)CCCCC2)CC1 |
36,622,611 | C#CCN1CCN(Cn2c(=O)oc3cc(Cl)ccc32)CC1 |
127,052,830 | COCCO[C@@H]1C[C@@H](c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c([C@@H]7[C@H]8CC[C@H](C8)N7C(=O)[C@@H](NC(=O)OC)C(C)C)nc65)c4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1 |
67,333,395 | CN(C)c1ccc(CN[C@@H](CCC(N)=O)C(=O)O)cc1 |
3,246,645 | O=CN[C@@H](Cc1cnc[nH]1)C(=O)O |
21,363,633 | CN1C2CCCC1C(=O)N(CCCCc1ccccc1)C2=O |
170,254,757 | C=CCC1(C)NC(=O)[C@@H](CC)c2nc(Cl)ccc21 |
140,153,306 | CO[Si](CCCc1cc2ccccc2cn1)(OC)OC |
129,696,927 | NNC(O)=S |
130,445,465 | C=C(/C=C\C=C/C)Cn1c(Cl)nc2c1c(=O)n(CCCO)c(=O)n2CC |
135,143,149 | N#CCC1CCC(n2c(Cn3c(C4CC4)noc3=O)nc3cnc4[nH]ccc4c32)CC1 |
9,097,561 | CC(=O)N[C@H](CC(=O)Nc1ccc(Cl)cc1F)c1ccccc1 |
69,795,739 | C[C@@H](c1c[nH]c2ccccc12)[C@@H](NC(=O)N1CCCNCC1)C(=O)N1C[C@@H](CN(C)C)Cc2cc(Cl)ccc21 |
49,815,284 | Cn1c(=O)c2sc(N3CCCC3)nc2n(CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)c1=O |
89,894,305 | CCC(CC)OC1C=C(C(=O)O)C[C@@H](N)C1NC(=O)C(F)F |
166,151,037 | NS(=O)(=O)N1CCC2(CC1)CNC2 |
84,647,647 | O=CC1CC12CCC2 |
58,757,535 | CCCCC(CC)OC(=O)C1CCC2OC2(C)C1 |
154,963,795 | CC(C)(C)OC(=O)n1cc(-c2ccccc2N)cn1 |
167,029,517 | c1ccc(C2=NC(c3cccc4oc5cccc(-c6ccc7cc(-c8ccccc8)ccc7c6)c5c34)N=C(c3ccc(-c4ccc(-c5ccccc5)cc4)cc3)N2)cc1 |
140,635,647 | O=C(O)c1c(N2CCCCC2)n(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O |
119,054,719 | CCC(=O)c1ncncc1Br |
129,560,004 | CN1C[C@H]2CC[C@@H](C1)N2CC(=O)Nc1ccc([N+](=O)[O-])cc1Cl |
124,881,481 | CC(C)OC[C@H](O)CN1CC(C2CCC2)C1 |
126,113,046 | COc1cc(/C=N\Nc2ccc(C(F)(F)F)cn2)ccc1OCc1cccc([N+](=O)[O-])c1 |
67,974,225 | O=[N+]([O-])c1cc(OCCC2CCNCC2)ccc1Cl |
96,528,151 | NS(=O)(=O)c1cnc(N2CCC[C@H]2Cc2cccc(F)c2)s1 |
141,028,836 | COc1cccc(-n2nc(C(C)(C)C)c3c2CC(C)CC3)c1 |
129,182,270 | COC(=O)CCCCC(=O)NC(=O)N[C@@H](C)C(=O)O |
22,906,491 | COc1cc(OC)c2c(=O)cc(Sc3ccc4c(c3)OCO4)oc2c1 |
17,171,321 | O=S(=O)(Nc1ccc(Cn2cncn2)cc1)c1ccc(F)cc1 |
46,227,148 | [H]/N=C(\N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCC(=O)N(C)[C@@H]2C[C@H]3O[C@@](C)([C@@H]2OC)n2c4ccccc4c4c5c(c6c7ccccc7n3c6c42)C(=O)NC5)CSSC[C@@H](C(=O)NCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC1=O |
140,368,138 | CC(C)(C)OC(=O)NCCCCCc1ccc2c(c1)C(=O)N(CCC(=O)O)CC(=O)N2Cc1ccc(Oc2ccccc2)cc1 |
1,927,809 | O=c1c2[nH]c3ccc(F)cc3c2ncn1CCN1CCNCC1 |
164,813,561 | CC(C)(C)/C=C/C(=O)NCC(C)(C)C |
95,087,212 | CCc1noc2nc(CCC(=O)N[C@H](C)Cc3ccco3)nc(N3CCCCC3)c12 |
68,454,147 | CCOC(=O)c1sc2c(ccc(=O)n2-c2ccc3c(ccn3C)c2)c1Br |
46,737,463 | CN(C(=O)OC(C)(C)C)[C@@H](CCCCNC(=O)OCc1ccccc1Cl)C(=O)O |
126,359,392 | C=CCn1c(SCC(=O)Nc2cc(Cl)ccc2C)nnc1[C@@H](NC(=O)c1cccc(C)c1)C(C)C |
169,632,407 | NS(=NC(=O)Nc1c2c(cc3c1CCC3)CCC2)c1cc2c(s1)CCOC2 |
137,494,683 | Cc1ccc(N(c2ccccc2)c2ccc3c4c(c5ccccc5c3c2)-c2cc(N(c3ccccc3)c3ccc(C)cc3C)c3ccccc3c2C42c3ccccc3-c3ccccc32)c(C)c1 |
166,564,331 | CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1ncn2Cc1cc(-c2cc(F)c(F)cc2F)ncc1N1CCC[C@](N)([C@H](O)C(F)F)C1 |
154,930,448 | [H]/N=C/c1cc(C(C)(C)C)ccn1 |
138,570,023 | Cn1cc(-c2cc3c(N)ccnc3[nH]2)cc1C#N |
19,888,693 | Oc1ccc2c(c1)CC(CNCC(O)c1ccccc1Cl)CC2 |
4,009,073 | COc1ccc(CN(Cc2ccco2)C(=O)Nc2ccc(SC)cc2)cc1OS(C)(=O)=O |
143,742,654 | CCCc1ccc(C(C)(C)N(C2=CC=CCC=C2)c2ccccc2)cc1 |
157,066,110 | CN1CC[C@]23C4=C5O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1CC4=CCC5(C)O.COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 |
21,363,826 | COCCOc1cc(F)ccc1N1CCNCC1 |
90,211,564 | CC(C)(C)OC(=O)N(Cc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+](O)cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1)S(C)(=O)=O |
100,742,337 | CCS(=O)(=O)C1CN(C(=O)[C@H](C)Oc2ccc3c(c2)OCO3)C1 |
47,047,017 | Cc1cc(NC(=O)CSCc2coc(-c3ccccc3)n2)n(Cc2ccccc2)n1 |
144,707,773 | N[S+]([O-])N1CCN(c2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2F)CC1 |
136,509,025 | CCn1c2c(cc(-c3cn[nH]n3)c1=O)C(C)=NC(N)N2 |
13,306,685 | O=C(CSc1cc(=[N+]2CCOCC2)ss1)c1cccc(Cl)c1 |
70,831,600 | CCOc1ccc(-c2cc(C)c(C(=O)NCCC3CCCN3C)s2)cc1 |
57,779,522 | O=C(NO)C(c1ccccc1)c1ccc(CCCN2CCS(=O)(=O)CC2)cc1 |
142,094,636 | C=COc1cc(/C(C)=C/c2nccn2/C(Sc2ccc(CCC(N)=O)cc2)=C(/C)CC)ccc1OC(C)CC |
168,298,976 | COc1cc2cc(C(=O)C3CC3C(=O)O)[se]c2cc1OC |
146,613,890 | C=CC1=C(C=C)C(F)(F)C(F)(F)C1(F)F |
70,211,729 | CCCCc1ccc(CN=C(N)N)cc1 |
161,149,522 | C.C.C.C.C.C.C.C.C=C(C)C(=O)OCC.CCC.CCOc1ccccc1.Cc1ccccc1 |
95,728,030 | CN(C[C@@H]1CCCCO1)C(=O)c1cn(CC2CCCCC2)nn1 |
45,480,382 | CCc1cccc(F)c1C(=O)O |
139,538,020 | CC12CCCCCCCCCCCC3C1N32 |
139,642,993 | CCc1cccc2c1C(=O)C(OC(=O)C(C)C)C2=O |
129,257,114 | c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)nc4n5CCc5ccccc5-4)c4ccccc34)c3ccccc23)cc1 |
2,943,600 | CC(C)NS(=O)(=O)c1ccc(OCC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1 |
166,886,694 | C=C/C(=C\c1ncn(C)c(=O)c1C=C)N1CCOc2cc(C(=O)N3CCCCC3)cnc21 |
153,361,840 | CC(=O)NCC1CCN(Cc2cc(O/C(N)=C/C=C(\N)N3CCN(CCC(=O)O)CC3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1 |
134,393,130 | CCC1(CC)c2ccccc2-c2ccc3c(oc4c(-c5cccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7cccc8ccccc78)cc6)c5)cccc43)c21 |
14,600,708 | CCOC(=O)C(O)CSCCC1CCN(C(=O)OCc2ccccc2)CC1 |
170,275,699 | Cc1ccc(NC(=O)C(C)P(=O)(O)O)cc1 |
134,488,895 | CC(C)(C)OCCCc1ccc(OC2CC(OC(C)(C)C)C2)nc1 |
160,261,638 | CC(=O)CN(C)C(=O)CCl.CC(=O)CN(C)C(=O)OC(C)(C)C.CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1.CCCCNc1cc(C(=O)OCC(=O)N(C)CC(C)=O)cc(S(N)(=O)=O)c1Oc1ccccc1.CN(CC(=O)O)C(=O)OC(C)(C)C.CNCC(C)=O.O=C(Cl)CCl |
66,753,928 | Cc1cc(Cl)ccc1CN1C(=O)C[C@@](Sc2ccccc2)(C(=O)NCCCN2CCOCC2)[C@H]1c1c[nH]c2cc(Cl)ccc12 |
54,259,968 | O=C(COCC(F)(F)Cc1cnc([N+](=O)[O-])[nH]1)NCCO |
140,649,839 | CC(O)C(=O)Oc1ccnc(N)n1 |
71,286,770 | C[Si](C)(C)c1ccc(-n2c3ccccc3c3ccc(-c4ccc5c6ccccc6n(-c6cc(-c7ccccc7)cc(-c7ccccc7)n6)c5c4)cc32)cc1 |
69,171,534 | O=C(c1ccc(Cl)cc1)c1c(O)cc(Cl)cc1Cl |
42,601,158 | CC(C)C[C@H]1CN=C(N(C)C)N1CCc1cccc(F)c1 |
168,864,638 | O=C1Cc2cc3c(cc21)c1ccccc1n3C1CCCCO1 |
163,372,104 | FCCCF.O=C1c2ccccc2C2(CC2)CP1Cc1ccccc1 |
163,833,872 | COc1cc(-c2ccc([C@@H]3CCc4ccc([C@H](O)[C@H](C)C(=O)O)cc4O3)cc2CN2CCCCC2)c(F)cn1 |
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