CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
53,549,538 | CCCCN1CCC(NC(=O)c2cn(C)nc2C(F)(F)F)CC1 |
153,513,327 | CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1c1ccc(OCCBr)c(C2CC2)c1 |
4,291,376 | O=C(Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1)c1c(F)c(F)c(F)c(F)c1F |
87,443,839 | CC1=CC(C=O)=CC(=S)C1 |
13,818,518 | C/C=C(C)/C=C(\C)CO |
160,687,736 | CC1CCN(C2CCN(C)CC2)CC1.CCCCOCCOCC(=O)NC.CCCCOCCOCCOCC(=O)NC.CCCCOCCOCCOCCOCC(=O)NC.CCCCOCCOCCOCCOCCOCC(=O)NC.CCCCOCCOCCOCCOCCOCCOCC(=O)NC.CNC(=O)COCCOCCOCCOCCOCCOc1ccc(C)cc1.CNC(=O)COCCOCCOCCOCCOc1ccc(C)cc1.CNC(=O)COCCOCCOCCOc1ccc(C)cc1.CNC(=O)COCCOCCOc1ccc(C)cc1.CNC(=O)COCCOc1ccc(C)cc1 |
70,519,158 | CCNc1cc(F)cc(F)c1-c1ncncn1 |
162,677,869 | O=C(CCCCCCC(=O)N1CCN(c2ccc(Nc3nc(C4CCC5CNNC5C4)cn4ccnc34)cc2)CC1)NO |
87,863,557 | [Br-].[Br-].[C-]1=CC=CC1.[Hf+4].c1ccc2[cH-]c(-n3c4c(c5ccccc53)CCCC4)cc2c1 |
92,306,452 | Cc1nc2c3cccnc3nn2c(C)c1CCC(=O)N[C@H](C)CCc1ccco1 |
90,675,493 | C=CCN1C(=O)CS/C1=N\N=C\c1ccc2c(c1)n([O-])cc[n+]2=O |
71,262,297 | O=C1CCc2cc(/C=C/C(=O)N3CCCN(c4ccccc4)CC3)cnc2N1 |
1,712,159 | O=C(Oc1ccc(OC(=O)c2ccccc2)c(S(=O)(=O)c2ccc(Cl)cc2)c1)c1ccccc1 |
159,659,395 | Cc1ccc(-c2ccc(CC(C)(C)C)cn2)cc1.Cc1ccc(-c2ccc(CC(C)(C)C)cn2)cc1.Cc1ccc(-c2ccc(CC(C)(C)C)cn2)cc1.Cc1ccc2c(n1)oc1c(-c3cc(C4CCC5(CC4)CCC(CC(C)(C)C)(CC(C)(C)C)CC5)ccn3)cccc12.Cc1ccc2c(n1)oc1c(-c3cc(CC4(C)CCC(C)(C)CC4)ccn3)cccc12.Cc1ccc2c(n1)oc1c(-c3cc(CC4CCC(C)(C)CC4)ccn3)cccc12.[Ir].[Ir].[Ir] |
156,700,586 | CC(=O)Nc1cccc2cc(Br)ccc12 |
88,594,808 | CC(OC(=O)OC1CCCCC1)OC(=O)C1(N2OC[C@H](NC(=S)C/C=C/Cl)C2=O)OCCC1=O |
126,054,853 | CCOc1cc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(I)c1OCC(=O)Nc1ccccc1 |
70,522,276 | C[C@H](CCC(=O)C(C)(C)O)[C@H]1CC[C@H]2[C@@H]3C[C@@](O)(CC(=O)O)[C@@H]4C[C@@](O)(CC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C |
22,091,207 | Cc1cccc(C)c1OCC1CCCN(C2CCC(N3CCCC(COc4c(C)cccc4C)C3)CC2)C1 |
66,940,659 | O=C(O)C1(c2ccc(OCC(F)(F)F)c(-c3ccc(F)cc3)c2)CCC1 |
131,976,544 | CC1(C)CCC(c2ccc(Cl)cc2)=C(CNCCNc2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4C5CCC4CC5)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)cc2)C1 |
139,520,151 | CC(C)C(=O)Nc1nc2c(ncn2C2O[C@@H]3COP(O)(=S)O[C@H]4CC(n5cnc6cncnc65)O[C@@H]4CNS(=O)(=O)O[C@@H]2C3)c(=O)[nH]1 |
142,683,429 | COc1ccc(-c2ccc(COc3ccc4c(c3)CCCC4)cc2)cc1 |
153,744,932 | CON=C(C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(OC(C)=O)C(C)S[C@H]12)c1cccs1 |
118,207,558 | Cc1ccc(CN2CC[C@H](N3CC[C@H](c4ccc(O)cc4)C(F)(F)C3)C2=O)cc1 |
126,034,181 | Cc1cc(C)cc(NC(=O)CN(c2cccc(Cl)c2)S(=O)(=O)c2ccc(Cl)cc2)c1 |
168,288,511 | Cc1c2c(cc3ncoc13)C1=CC[C@@]3(C)[C@@H]4C[C@](C)(NC(=O)N5CCN(C)CC5)CC[C@]4(C)CC[C@]3(C)[C@]1(C)C=C2 |
20,569,447 | [Br-].[Cl-].[Li+].[Na+] |
169,175,190 | CC(C)(C)OC(=O)Cc1ccc(Nc2nc(-c3ccccc3)ccc2[N+](=O)[O-])cc1 |
162,481,192 | CC1(C)c2ccccc2-c2cc(-c3nc4ccccc4nc3-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4c5ccccc5ccc43)ccc21 |
87,821,730 | CCCCCCCCCCCCCCCCCCCCCCCC#CC1=C(c2cc(CCCCC)cc(CCCCC)c2)[N+](=[N-])C(c2cc(CCCC)cc(CCCC)c2)=C1CCCCC |
167,611,124 | C#CCOc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)CCC13CCN(CC1)CC3)CC2.C#CCOc1ccc2c(c1)[C@H](c1ccc(F)cc1)NCC2.Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-].NCC12CCN(CC1)CC2 |
135,799,517 | CCN(Cc1nc2cc(Cl)ccc2c(=O)[nH]1)C(=O)c1ccc(OC)c(S(=O)(=O)N(C)C)c1 |
70,607,776 | COC(=O)CC(=O)C=Cc1nccc2ccccc12 |
58,147,644 | COc1cc2c(cc1OCCCOS(C)(=O)=O)-c1c(-c3cccs3)cc(C(=O)N(C)C(C)(C)C)n1CC2 |
59,066,483 | CC(C)(C)c1ccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)s1 |
89,957,481 | c1cncc(-c2ccc(-c3ccc(-c4ccc(-c5cccc(-c6ccccc6-c6cccc(-c7ccc(-c8ccc(-c9ccc(-c%10cccnc%10)nc9)nc8)nc7)c6)c5)cn4)cn3)cn2)c1 |
129,847,518 | CC(=O)OSC(=O)O |
155,590,835 | COc1ccc(NCc2ccc(C3CCCCC3)cn2)cc1 |
156,455,520 | C=C(C)C(=C)c1ccc2cc(F)ccc2c1C |
100,388,132 | CCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(Cl)cc1)C(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O |
140,199,780 | [O-][N+]#CCCCCN1CCOCC1 |
141,552,142 | C=CCN(CC)CC=C(O)O |
153,821,093 | CCCc1nc(C(N)=O)c(C(O)CCC)[nH]1 |
1,308,534 | COc1ccc(CN(CC[C@H](c2ccco2)c2ccccc2OC)C(=O)c2ccco2)cc1 |
97,960,778 | CC(C)(C)CC(=O)N1CCN2C[C@H]1C(=O)NC[C@H]1O[C@@H](CC(=O)N[C@H]3C[C@@H](C2=O)N(C2CCOCC2)C3)[C@H](O)[C@@H]1O |
156,152,961 | CN(C)Cc1nc(NC(=O)O)ccc1C1(O)CCC1 |
160,567,716 | Cn1cc(S(=O)(=O)Nc2ccc(-c3cc(CC(=O)C4CC4)nc4c3C=CC4)cc2)cn1 |
161,041,297 | CCCC1=CC(Br)C(O)(O)C(Br)=C1 |
117,875,100 | N[C@@H]1CCCN(c2c(/C=C3/SC(=O)NC3=O)cccc2OC2CCCCC2)C1 |
139,339,869 | N#Cc1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)cc3-n3c4ccccc4c4ccccc43)cc2C#N)cc1 |
169,008,829 | CC(O)C(C(O)c1c(F)c(F)c(C(F)(F)F)c(F)c1F)C(F)(F)F |
89,187,550 | CCN(C)c1cc(C=O)c(O)c2ncc(Cc3ccc(F)cc3)cc12 |
141,241,677 | CC(=O)Nc1ccc2c(C=O)cccc2c1 |
163,824,428 | N#Cc1c(-c2ccccc2)nc(-c2cccc3c4c5c6ccccc6n(-c6ccccc6)c5ccc4n(-c4ccccc4)c23)c(C#N)c1-c1ccccc1 |
45,087,824 | c1ncn2c1N=NSC2 |
157,382,649 | CC(C)CCC(=O)N1CC(=O)N[C@@H](CCCCN)CN(C(=O)CCc2ccccc2)CC(=O)N[C@@H](CCCCN)CN(C(=O)CCc2ccccc2)CC(=O)N[C@@H](CCCCN)CN(C(=O)CCc2ccccc2)CC(=O)N[C@@H](CCCCN)CN(C(=O)CCc2ccccc2)CC(=O)N[C@@H](Cc2ccccc2)CN(CC(N)=O)C(=O)CCC(=O)N[C@@H](Cc2ccccc2)CN(C(=O)CCC(C)C)CC(=O)C[C@@H](Cc2ccccc2)C1.CC(C)CCC(=O)N1CC(=O)N[C@@H](Cc2ccccc2)CN(C... |
163,741,759 | C1=CC2c3cc(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccccc6)c5)n4)ccc3OC2c2c1n(-c1ccc(-c3ccccc3)cc1)c1ccccc21 |
117,762,306 | Clc1cc2[nH]ccc2cc1-c1ccccc1Br |
98,896,363 | Fc1cccc(CN2CC[C@@H]3OCCN(Cc4ccncc4)[C@H]3C2)c1 |
72,230,558 | Nc1cc(OC2CC2)ccc1F |
155,413,941 | CCCCOC1CON=C1c1cc(Br)ccc1O[C@@H](CC1CC1)C(=O)O |
51,417,968 | CC1(C)C[C@H](NC(=O)[C@@H]2CCCO2)C[C@](C)(CNC(=O)[C@@H]2CCCO2)C1 |
170,726,500 | CC(O)[C@@H]1CCCCN1C(=O)OC(C)(C)C |
165,035,661 | Cc1cc(NC(=S)NCc2ccccc2)cc(C(F)(F)F)c1 |
75,248,180 | O=C(C1CCCCC1)N1CC(n2cc(C3CC3)nn2)C(O)CC1c1ccc(Cl)cc1 |
89,255,831 | CC(C)Oc1ccc(N)cc1Nc1nc2cc(N3CCN(c4ccccn4)CC3)ccc2s1 |
91,779,353 | O=C(N[C@H]1[C@H]2CCO[C@H]2[C@@H]1N1CCCC1)c1ccn(C(F)F)n1 |
2,129,595 | CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(Br)cc3)c(=O)n2[C@H]1c1cccs1 |
5,708,842 | Cc1nn(C)c(Cl)c1/C=C/C(=O)Nc1ccc(Cl)cc1Cl |
145,962,355 | COc1ccccc1CNc1nc(N)c2nc(-c3ccccc3)sc2n1 |
45,798,856 | CCCN1CCC(NC(=O)Cn2nnc3ccccc3c2=O)CC1 |
118,491,989 | CCCCNc1nc(N)nc2ccn(Cc3ccc(C)cc3OC)c12 |
54,081,215 | CCC(OO)(OOC(CC)(OO)C(CCOc1ccccc1)CCOc1ccccc1)C(CCOc1ccccc1)CCOc1ccccc1 |
52,415,032 | CC(=O)Nc1cccc([C@@H](C)NC(=O)N[C@@H](C)c2sc(C)nc2C)c1 |
149,086,320 | COc1c(NC(=O)Nc2ccc(Oc3ccnc(N=C(N)C=N)n3)c3ccccc23)cc(C(C)(C)C)cc1P(C)(C)=O |
44,185,243 | CC(C)N1CCC(Oc2cc3[nH]c(C(=O)N4CCOCC4)cc3cc2F)CC1 |
156,265,064 | N#Cc1ccc(-c2ccc(N(c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4c(-c5ccccc5)sc(-c5ccccc5)c43)c3ccc4c(c3)oc3ccccc34)cc2)cc1 |
58,182,228 | COc1cccc(Cc2cnc3[nH]ccc3c2)c1 |
159,730,991 | CC1CC(Oc2nn(C)c3cc(NC4=NCc5cccnc54)ccc23)CCO1.Cn1nc(OC2CCCCC2F)c2ccc(NC3=NCc4cccnc43)cc21.Cn1nc(OC2CCOC(C)(C)C2)c2ccc(NC(=O)c3ccccn3)cc21.Cn1nc(OC2CCOC(C)(C)C2)c2ccc(NC(=O)c3ncccc3N)cc21.Cn1nc(OCCN2CCCCC2)c2ccc(NC3=NCc4ncccc43)cc21 |
87,418,871 | CC(C)Cc1cc(C(=O)Nc2nccs2)n(Cc2ccc(C(F)(F)F)cc2)c1 |
67,150,822 | COC[C@@H]1Nc2ccccc2[C@H]2[C@@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)CN |
42,444,358 | C[C@@H]1C[C@@H](C)CN(S(=O)(=O)c2ccc(C(=O)NCc3ccc(N4CCOCC4)nc3)cc2)C1 |
67,718,648 | O=C(O[C@@H]1[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@](O)(Br)O[C@@H]1COCc1ccccc1)c1ccccc1 |
7,818,237 | COC(=O)c1ccc(CNC(=O)COc2ccccc2)cc1 |
1,222,350 | COC(=O)c1cc(NC(=O)[C@@H](C)Oc2ccc(C)cc2[N+](=O)[O-])cc(C(=O)OC)c1 |
75,520,716 | CN(C)c1ccc(COC(=O)c2ccc(C#N)[nH]2)cc1[N+](=O)[O-] |
161,630,148 | CC(C)(C)OC(=O)N1CCCC1CNC(=O)c1c(=O)c2cc(F)c(N3CCOCC3)nc2n2c1sc1ccccc12.O=C(NCC1CCCN1)c1c(=O)c2cc(F)c(N3CCOCC3)nc2n2c1sc1ccccc12 |
130,375,630 | COc1cc(OCc2csc(C(C)(C)O)n2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1 |
16,593,658 | CC(=O)c1sc(NC(=O)C2CCN(c3nc4ccccc4o3)CC2)nc1-c1ccccc1 |
69,090,483 | C1=CCC(C2C=CC(N(C3=CCC(C4=CCCc5c4oc4c5CCc5c-4c4ccccc4n5-c4ccccc4)C=C3)c3ccc(C4=C5SC6=C(C=CCC6)C5CCC4)cc3)CC2)C=C1 |
67,642,303 | Cc1ccsc1NC(=O)Nc1ccc(I)c(OCCN(C)C)c1 |
143,878,272 | CC(=O)C1(Cc2cccc(Br)c2F)CC1 |
170,701,111 | CC[C@@H](CO)NC(=O)c1cnc(Oc2cccc(C(F)(F)F)c2)c(-c2cccc(F)c2)c1 |
49,656,370 | O=C(COc1ccccc1)Nc1ccc2nc[nH]c2c1 |
110,121,929 | CN(C)Cc1cn(-c2ccccc2C(=O)NCCC2CCCN2C)cn1 |
153,971,889 | [H]/N=C(/C=C(C)C)CO |
121,265,118 | CC(C)CCSSCc1ccccc1 |
69,392,737 | CCCCCCCCCCCCCCCc1cc[n+](C(CC)c2ccccc2)cc1 |
23,516,742 | COC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(C)C |
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