CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
118,864,655 | COC(=O)COc1cc(=O)n(C2CC2)c2c(C)c(N3CCC([C@H](C)NC(=O)OC(C)(C)C)C3)c(F)cc12 |
47,068,695 | CCOC(=O)Nc1cccc(NCc2nc(CC(C)C)no2)c1C |
97,419,859 | c1cc(CO[C@@H]2CO[C@@]3(CCN(Cc4ccsc4)C3)C2)ccn1 |
142,970,699 | C/N=C1/CC(c2noc(-c3cc(F)c(OCC(F)(F)F)c(F)c3)n2)=CC=CN1 |
68,654,876 | COCCCc1ccc(Br)cc1CCCOC |
155,235,394 | COc1cccc(Nc2c(S(=O)(=O)N3CCOCC3)cnc3ccc(Br)cc23)c1C(=O)O |
155,442,259 | CNC(C)(C)/C(O)=C(\C(=O)NCc1cccc(F)c1F)C(=O)N1CC1c1ccc(C(F)(F)F)cc1-c1cncc(C(F)(F)F)c1 |
156,575,473 | CC1CN(C(=O)C[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CCN1C |
118,151,867 | Cc1ccccc1[C@@H]1OC2(CCCCC2)O[C@H]1COS(N)(=O)=O |
168,740,574 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCN2CC3(CN(CCC(=O)NCc4ccc(CCOc5cc(-c6ccccc6O)nnc5N)cc4)C3)C2)C(C)(C)C)cc1 |
145,734,134 | CS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3cc(OOC(=O)N4CCCC4)ccc3Cl)sc2c1 |
118,485,149 | Cc1nc(Nc2ncc(N3CCN(C)C(C)C3)c(Nc3cn(C)nn3)n2)cc(C2CC2)c1F |
170,795,327 | c1ccc2c(c1)CCCN2c1nc2[n+](c3ccccc13)CN=N2 |
140,878,058 | CCCCCCCCC1CC(CCCCCCCC)CC(CCCCCCCC)C1 |
135,389,575 | CCC(CC(CC)N(C)CCC/N=C(\C)CC(C)C)C(=O)O |
125,882,891 | C/C(=N/NC(=O)[C@H]1CN(S(=O)(=O)c2ccccc2)CCN1S(=O)(=O)c1ccccc1)c1ccc(NC(=O)c2ccccc2)cc1 |
126,214,568 | COc1cc(/C=N/c2ccc(C)cc2)cc(Br)c1OCc1ccccc1F |
164,009,033 | CC(C)(C)C1CC2(C1)CC(C(C)(C)C)C2.CC(C)(C)C1CC2(C1)CN(C(C)(C)C)C2.CC(C)(C)C1CC2(CCN(C(C)(C)C)C2)C1.CC(C)(C)C1CC2(CCN(C(C)(C)C)C2)C1.CC(C)(C)C1CCC2(C1)CN(C(C)(C)C)C2.CC(C)(C)C1CCC2(CC1)CC(C(C)(C)C)C2.CC(C)(C)C1CCCC(C(C)(C)C)C1.CC(C)(C)C1CCCC(C(C)(C)C)O1.CC(C)(C)C1CCCN(C(C)(C)C)C1.CC(C)(C)C1CCNC(C(C)(C)C)C1.CC(C)(C)C1CCOC(... |
142,165,846 | CCC.CN.CN1CC[C@H](c2ccc(F)cc2F)C1.CNC(=O)Cc1cc(Cl)ccc1C1CCN(C=O)CC1 |
21,332,410 | CS(=O)(=O)c1ccc(NC(=O)O)cc1 |
164,168,835 | O=CN(C(=O)C(Cc1ccc(CC2C(=O)N(Cc3ccccc3)C(=O)N(c3ccccc3)C2=O)cc1)C(=O)NCc1ccccc1)c1ccccc1 |
4,883,222 | COCCn1c(SC2CCCCC2=O)nnc1-c1ccncc1 |
125,446,269 | O=C(NC1(c2ccccc2)CCOCC1)[C@@H]1CCOC1 |
142,446,941 | CN(C)CCCNS(=O)(=O)c1ccc(C2C[C@H]2C(=O)Nc2ccc3cnccc3c2)cc1 |
24,722,286 | CCOC(=O)C(=O)c1cc(OC)c(OC)c(OC)c1 |
160,795,673 | NCc1ccc2c(c1)OCC(=O)N2.O=C(O)c1nc2cc(Cl)ccc2c(=O)[nH]1 |
169,233,648 | COC(=O)[C@@H](CC12CC(C)(C1)C2)NC(=O)OC(C)(C)C |
52,170,571 | C[C@H](Cn1cccn1)NC(=O)C(=O)Nc1ccccc1SC1CCCC1 |
134,372,387 | CC(C)CC1CN(C)C(N=C(N)N)=N1 |
69,319,077 | CC(C)(C)CC(C)(C)Nc1c(-c2ccc(C#Cc3ccccc3)s2)nc2c(Cl)cc(Cl)cn12 |
20,356,233 | Cc1ccc(Cl)cc1/C=C/C=O |
71,612,735 | O=C(CCCc1ccccc1)NCC(O)CNC(=O)CCCc1ccccc1 |
59,246,638 | CCCc1cc(-n2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c3ccccc32)c(CCC)cc1-n1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc21 |
141,874,696 | O=C1N[C@@H](Cc2ccccc2)CC1Cn1ccnc1 |
135,649,448 | COC(=O)c1ccc(C(=O)OC)c(/N=C/c2c(C)c(C#N)c(=O)n(CCN3CCOCC3)c2O)c1 |
152,934,138 | SC(=C(S)c1cccs1)c1cccs1.[C-]#[N+]/C(C#N)=C1C(=C\c2ccc(C(S)=C(S)c3cccs3)s2)\C(=O)c2ccccc2\1.[Ni] |
95,391,787 | CC(C)C(=O)Nc1ccc(NC(=O)[C@H]2[C@@H](C(=O)O)C2(C)C)cc1Cl |
121,354,064 | COC(=O)N[C@H](C(=O)Nc1ccccc1S(=O)(=O)C[C@@H](CO)NCCC(C)C)C(c1ccccc1)c1ccccc1 |
19,386,241 | CCCCCC1CCC(C#Cc2ccc(-c3ccc(F)cc3)nc2)CC1 |
146,231,373 | c1cnc2c(c1)cc(-c1ccc3nc(-c4ccc(-c5nc6ccccc6c6c7ccccc7c7ccccc7c56)cc4)ccc3c1)c1cccnc12 |
68,737,872 | O=c1[nH]c2cc(C3CCOC3Cl)cnc2[nH]1 |
166,643,839 | COc1nc(Nc2cc(-c3ccc(OC4CCN(C(=O)C(C)O)CC4(F)F)c(C#N)c3)ncn2)ccc1N1CCN(C)[C@H](C)C1 |
89,078,640 | CCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OCC1O[C@H](O[C@H]2OC(COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)C2O)C(O)[C@@H](O)[C@@H]1O |
16,451,686 | CC(C)c1ccc(Cc2cn3cc(-c4ccc(Br)cc4)nc3s2)cc1 |
169,059,054 | CC(C)(C)c1cc2cc(F)ncc2[nH]1 |
7,032,690 | COc1cc([N+](=O)[O-])cc(/C=C2\NC(=S)NC2=O)c1O |
1,359,564 | O=C1C(=O)N(Cc2cccnc2)[C@@H](c2ccc(Cl)cc2Cl)C1=C(O)c1ccccc1 |
146,277,797 | CN(C)CCOc1ccc(Nc2ncc(C#N)c(Nc3ccccc3)n2)c([N+](=O)[O-])c1O |
167,117,636 | CCCCCCCC(=O)N(C)CC(O)CO |
144,049,011 | COOC.O=CC1CCCN1C(=O)Oc1ccc(Cl)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl |
3,080,404 | CC1(C)Oc2ccc(S(=O)(=O)c3ccccc3)cc2[C@H](N2CCCC2=O)[C@H]1O |
20,495,816 | O=C(Cl)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12 |
2,314,294 | O=C1N(c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(Cl)cc2)C1(F)F |
134,183,060 | Cc1nc(NCC2CCNC2)cnc1Sc1cccc(Cl)c1Cl |
130,439,940 | Fc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(C4=Cc5c(sc6ccc(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccc(F)cc9)n8)c7)cc56)CC=C4)c3)n2)cc1 |
25,809,162 | COc1cc([C@H]2[C@@H](C(=O)OC(C)C)C(=O)C[C@@](C)(O)[C@@H]2C(=O)OC(C)C)ccc1O |
155,147,015 | NCC(N)c1cc(OCC(F)(F)F)ccc1[N+](=O)[O-] |
67,297,868 | COc1ccccc1-c1c(Cl)sc2c1C(=O)C(C)(c1ccccc1)C(=O)N2 |
2,129,344 | CCC(=O)c1ccc(OCC(=O)NCc2cccc(OC)c2)cc1 |
20,765,884 | CC(=O)C(Cc1ccc(OC/C=C(\C)c2ccc(-c3ccccc3)cc2)cc1)OCCCc1ccccc1 |
155,321,950 | CC(C)C(=O)COCCCOCCCOc1ccc(NS(C)=S)cc1F |
92,603,513 | COc1ccc(-c2cc3nc([C@H](C)NC(=O)[C@@H]4OCCc5ccccc54)nn3cn2)cc1 |
59,754,324 | CCCOc1cc(C#N)ccc1C |
139,884,271 | CCCCCCCc1ccc2c(c1)Cc1cc(-c3cc(F)c(C(F)(F)F)c(F)c3)c(F)cc1-2 |
163,534,442 | C=C/C(=C(\C)C(CC)/C(C)=C/C)c1ccc(NC(C)=O)cc1 |
58,726,132 | CC[C@]1(C)NC(=O)[C@H](CCCCCC(=O)[C@@H](C)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(Cl)c(OC)c2)NC1=O |
125,936,263 | CCOc1cc(/C=C2\S/C(=N/c3ccc(N4CCCCC4)cc3)N(CC)C2=O)cc(Cl)c1OCc1cccc(C)c1 |
134,489,054 | CC(C)(C)OC(=O)N1CCC(CCCCCOCCCCCO)CC1 |
131,794,212 | CCC(C)CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)CC)COP(=O)(O)OC[C@@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC(C)CC |
21,536,764 | Cl[Zn-2](Cl)(Cl)Cl.N#[N+]c1ccc(N2CCOCC2)cc1.N#[N+]c1ccc(N2CCOCC2)cc1 |
170,751,315 | COC(=O)CC1COc2ccc(-n3c(C(=O)O)cc4ccc(OC(F)(F)F)cc43)cc21 |
88,279,177 | CN(C)c1ccc(S(OS(C)(=O)=O)(c2ccc(OC3CCCCO3)cc2)c2ccc(N(C)C)cc2)cc1 |
164,601,743 | Cn1c(CN2CCC(Oc3ccccc3COc3ccc(Cl)cc3Cl)CC2)nc2ccc(C(=O)O)cc21 |
67,747,719 | CC(=O)OCCCC(=O)/N=C(\N)N1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)Cc2ccccc2)CC1 |
14,753,049 | CCCCC(CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)O)cc3OCCCc3nn[nH]n3)c2c1 |
7,900,306 | CSc1cccc(NC(=O)CCNC(=O)c2ccccc2Cl)c1 |
95,215,079 | Cc1ccc(C2(O)CCN([C@H](C)C(=O)O)CC2)nc1 |
11,561,094 | Cc1cccc2nc(C(C)Nc3ncnc4nc[nH]c34)n(-c3cc(F)cc(F)c3)c(=O)c12 |
132,090,210 | Cc1cc(Cl)nn2c(C(=O)NC(C)C(F)(F)F)cnc12 |
125,727,288 | Nc1ccccc1C(=O)N/N=C\C12c3ccccc3C(c3ccccc31)[C@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12 |
170,320,488 | C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CCCN5[C@H](CC5CN(C(=O)O)CCC5OC5CCN(Cc7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)CC5)CC6)nc4c3F)c12 |
70,387,127 | C=CC[C@H]1C[C@H](O)[C@@]2(C)CC[C@H]3[C@@H](CCC4=CC(=O)C=C(C)[C@@]43C)[C@H]12 |
16,729,837 | COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccc(NCCP(=O)(O)O)cc2)NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)cc1 |
67,553,425 | CCC#Cc1ccc2c(c1)C(c1ccc(CC)cc1)=CC(C)(C)S2 |
144,285,230 | COc1nc(N2C[C@H](NC(=O)OC(C)(C)C)[C@@H](c3cc(F)ccc3F)C2)ncc1O |
21,903,711 | CCCCCCCCCCCCCCCCCCC(CCO)CCO |
100,529,245 | Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCCNc2ccccc2)c(C)n1-c1ccccn1 |
129,571,819 | COc1ccccc1CC(=O)N1CCCC[C@H]2CN(c3ncc(C(=O)O)c(CCc4ccc(OCC(C)C)cc4)n3)C[C@H]21 |
146,350,603 | Cc1ccc2c(oc3ccccc32)c1N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4c(C)ccc5c4oc4ccccc45)ccc4ccc1c2c43 |
6,199,343 | N#CC(C#N)=C(N)/C(C#N)=C/c1ccc(-c2ccccc2Cl)o1 |
167,518,043 | C[C@@H](CO)NC(=O)c1cc(-c2cnc(-c3ccc(Cl)cc3)nc2)nn(-c2cnn(C)c2)c1=O |
159,210,681 | Cc1noc2ncc(NC(=O)Cc3ccc(-c4cnc(Cc5cnn(C)c5)nc4)cc3)cc12 |
68,465,013 | Cc1c(Nc2c(C#N)cncc2-c2cnc(CN3CCNCC3)c(C#N)c2)ccc2[nH]ccc12 |
140,058,484 | O=[N+]([O-])OC12CC3(C(F)(F)F)CC(C(F)(F)F)(C1)CC(C14CC5CC(C(F)(F)F)(CC(C(F)(F)F)(C5)C1)C4)(C2)C3 |
142,713,321 | CCC(C(=O)OC)n1/c(=N/C(=O)c2ccc(C)cc2)sc2cc(C(C)C)ccc21 |
156,297,857 | C=CC(=O)N1CCN(c2nc(OCCN(C)C3CCC3)nc3c2CCN(c2cccc4cccc(C)c24)C3)CC1CC#N |
129,518,266 | COc1ccc(OC)c(S(=O)(=O)NCCN([C@@H]2CS(=O)(=O)C[C@H]2O)S(=O)(=O)c2cc(OC)ccc2OC)c1 |
161,691,158 | C1=CC2CCC1C2.C=CC1CCC(/C=C/CCCCCC)C1.C=CCCCCCC |
158,419,968 | CC(C)(C)C1CC12CCCC2.CC(C)(C)C1CC2(CCC2)C1.CC(C)(C)C1CCC2(CCC2)CC1.CC(C)(C)C1CCCCCCC1.CC(C)(C)C1CCCCCCCC1 |
142,761,215 | Cc1ccc(Cl)c(COCc2c(Cl)ccc(C)c2F)c1F |
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