CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
158,917,715 | O=C(NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)N[C@@H]1C[C@H]2CC[C@@H]1C2.O=C(NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)Nc1ccc(OC(F)(F)F)cc1.O=C(NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1)Nc1nccs1.O=C(NCc1ccccc1OC(F)(F)F)NCC(Cc1ccccc1)(c1cccc(OC(F)(F)F)c1)c1cccc(OC(F)(F)F)c1 |
87,494,989 | CON/C(N)=N/CCC[C@]1(c2ccccc2)SC(c2cc(F)ccc2F)=NN1C(=O)[C@H](C)OC |
154,476,316 | Cc1cc(O)ccc1CCCl |
157,133,017 | CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)C3=Nc4ccccc4C3)cc2)cc1)C(=O)O.CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O.CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(OC(=O)c3cc4ccccc4o3)cc2)cc1)C(=O)O.CNC(=O)C(NC(=O)C(CC(=O)O)n1cccc1-c1ccc(-c2ccc(C#N)cc2)cc1)C(C)(C)C.CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]... |
138,737,433 | CCOc1cc(Cn2c(=O)[nH]c3cc(-c4ccccc4OC)cnc32)ccc1OC |
139,298,319 | CCOC1(OCC)Nc2cccc(C(=O)OCc3oc(=O)oc3C)c2N1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 |
168,231,005 | COC[C@@H]1CNCC2(CN(C(=O)OC(C)(C)C)C2)N1 |
2,368,357 | Cc1ccsc1C=NNC(=O)OC(C)(C)C |
98,232,764 | O=C1C=C[C@@H]2C(=C1)Oc1cc(O)ccc1[C@@]21OC(=O)c2cc([N+](=O)[O-])ccc21 |
129,226,015 | CNC(=O)CNC(=O)CSCCOCCOCCSCC(=O)NCC(N)=O |
92,988,427 | CC(C)CCN(C[C@@H]1CN(Cc2ccccc2O)CCO1)C(=O)c1ccccc1 |
145,107,751 | CC.CCCC.CCCC(C)(CCC)C(=O)NC(c1ccc(F)cc1)c1ccccn1 |
20,759,532 | O=C(O)c1ccc(Oc2ccc(/C=C/C(=O)c3ccccc3)cc2)cc1 |
168,394,327 | Clc1ccc(-c2ccc(-c3ccccc3)c(C3=CC=C[C+]=C3)c2)cc1.c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5cccc6ccccc56)cc4)c4ccc(-c5cccc6ccccc56)cc4)cc3)cc2-c2ccccc2)cc1.c1ccc2c(-c3ccc(Nc4ccc(-c5cccc6ccccc56)cc4)cc3)cccc2c1 |
160,777,909 | Clc1nc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3c3c4c5ccccc5sc4c4ccccc4c32)c2c(n1)sc1ccccc12.Clc1nc(-n2c3ccc(-c4ccccc4)cc3c3c4c5ccccc5sc4c4ccccc4c32)c2c(n1)sc1ccccc12.Clc1nc(-n2c3ccccc3c3c4c5cc(Oc6ccccc6)ccc5sc4c4ccccc4c32)c2c(n1)sc1ccccc12.Clc1nc(-n2c3ccccc3c3c4c5ccccc5sc4c4cc(-c5cccc6sc7ccccc7c56)ccc4c32)c2c(n1)sc... |
134,803,107 | O=C(NCc1ccc2c(c1)OCO2)C1CCN(C(=O)c2ccc(-c3cncnc3)cc2)CC1 |
117,643,003 | CC(C)[C@@H](Nc1nc(Nc2cncc(-n3cccn3)c2)c(C(N)=O)cc1F)[C@H](C)NC(=O)O |
5,994,644 | COc1cc([N+](=O)[O-])ccc1N/N=C\CCCN1C(=O)c2ccccc2C1=O |
142,180,234 | CC(C)[C@H](C)Nc1c(NC2=CCCC(C(=O)N3CCN(C(=O)N(C)C)CC3)=C2O)c(=O)c1=O |
129,394,876 | CCOC(=O)[C@@H](CCCc1cccc(C(F)(F)F)c1)C(=O)O |
70,627,036 | CC(C)(C)C(=O)O[C@H]1CC[C@@]2(O)[C@@]34C=CC5=CC(=O)CC[C@]5(C(=O)O3)C4CC[C@]12C |
70,108,505 | C=CC1(Oc2c(F)c(Oc3cc(C#N)ccc3OCc3ccccc3)nc(Oc3ccccc3C3NCCN3C)c2F)CCCCC1(C)C(=O)OC |
648,586 | O=C(NC(C(=O)c1ccccc1)n1ccc(=O)[nH]c1=O)c1ccccc1 |
143,920,088 | CC=C(C(=C\C(=N\C)N1CCN(C)CC1)/C=C/c1ccccc1)C(F)(F)F |
25,562,794 | COc1ccc2[nH]c3c(c2c1)CCN1C(=O)N(c2ccc(C(=O)N[C@@H](C)CCCC(C)C)cc2)C(=O)[C@]31C |
156,523,970 | Cc1cnn(Cc2ccc3c(c2)NCc2cc(C(=O)O)cn2C3)c1 |
67,876,250 | C[C@H](Nc1ccccc1)C(=O)N1CCC[C@H]1C(N)=O |
135,954,036 | Cc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)C(=O)N2CCCCCC2)n1 |
159,961,049 | C.C.COC(=O)Cl.COC(=O)N1Cc2ccccc2C(C2CCN(Cc3ccccc3)CC2)(C2CCCC2OCc2ccccc2)C1.COC(=O)NCC(c1ccccc1)(C1CCN(Cc2ccccc2)CC1)C1CCCC1OCc1ccccc1.N#CC(c1ccccc1)(C1CCN(Cc2ccccc2)CC1)C1CCCC1O.N#CC(c1ccccc1)(C1CCN(Cc2ccccc2)CC1)C1CCCC1OCc1ccccc1.NCC(c1ccccc1)(C1CCN(Cc2ccccc2)CC1)C1CCCC1OCc1ccccc1.[B].[H]/N=C/C(c1ccccc1)(C1CCN(Cc2ccc... |
154,998,998 | CCCCC[C@H]1SCC(C)C1C |
147,911,687 | CCn1cc(C(=O)Cc2ccc(Oc3cc(C(=O)N(C)C)cn4nccc34)c(F)c2)c(=O)n(-c2ccc(F)cc2)c1=O |
100,169,472 | Cc1ccc(C)c(C(=O)N(C)Cc2nc(-c3cccc(Br)c3)no2)c1 |
1,121,291 | CCOc1cccc(/C=C2/NC(=O)NC2=O)c1O |
156,922,273 | CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](O)COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCC(C)CC)OC(=O)CCCCCCCCCCC |
140,149,049 | C=CCCCCC(N[C@H](C(=O)OC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(C=C)c3C2)CN1)C(C)C)C(F)(F)F |
126,444,289 | Cc1nc([C@@H]2CCOC2)cc(N2CCN(c3cnccn3)CC2)n1 |
57,465,183 | C/C(=C\CCC1CCC2OC2C1)C(=O)O |
845,247 | COc1ccc(NC(=O)COc2nc(N(C)C)nc(N(C)C)n2)cc1 |
71,201,728 | N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S |
100,690,314 | CC[C@@H](C)NC(=O)[C@@H](CC)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(C)cc1 |
89,463,325 | COc1ccc2nc3cc(Cl)ccc3c(C(N)CCN(C)C)c2c1 |
126,305,364 | COc1cc(C=Nn2c(-c3cc4cc(Br)ccc4o3)nc3ccccc3c2=O)c(Br)c(Cl)c1OCc1ccccc1 |
125,714,745 | CS(=O)(=O)N(CCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cl)cc1)c1ccc2c(c1)OCO2 |
17,551,199 | O=C(NCc1ccc(Cn2cccn2)cc1)C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 |
152,580,922 | O=C(O)N1CC[C@@H](Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1 |
156,381,247 | CCCCN1C(=O)C2(CCC#N)SSC1(C)C(=O)N2[C@H](CC)c1ccc2c(c1)OCO2 |
68,395,907 | CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)C2C(=O)C3=C(O)c4c(O)ccc(-c5ccc(C(=O)O)cc5)c4C[C@H]3C[C@H]21 |
18,475,270 | Cc1cc(=O)oc2c(C)c3oc(CNCCCCN(CCO)CCO)c(C)c3cc12 |
140,268,826 | CC1C(OC(=O)C2CCC(C)(C)C(C)C2C)CCC(C)(C)C1C |
41,960,367 | COc1ccccc1NC(=O)Cc1noc(COc2ccc(Br)cc2Cl)n1 |
58,781,675 | CCC(C)OCCOC(=O)C(OCOC)(C(F)(F)F)C(F)(F)F |
119,103,679 | Cc1ccc(-c2nc(CN3CCN(C(=O)c4ccccc4Cl)CC3)c(C)o2)cc1 |
89,493,195 | COc1cc(OC)cc(-c2cc(CCCCCN3CCN(Cl)CC3)c(/C=C3\SC(=S)N(C4CC5CCC4C5)C3=O)o2)c1 |
53,601,855 | O=C(Cn1cnnn1)N1CCCN(Cc2ccccc2F)CC1 |
162,759,050 | COc1ccnc(C(=O)N[C@@H](C)C2(c3ccc(C(C)C)cc3)N=CON2)c1O |
101,516,523 | c1ccc2sc(-c3ccc(N(c4ccc(-c5nc6ccccc6s5)cc4)c4ccc(-c5nc6ccccc6s5)cc4)cc3)nc2c1 |
25,336,029 | COc1ccc(NC(=O)c2cnn(-c3cccc(C)c3)c2C)cn1 |
137,537,913 | Cc1cc(C(C)C)ccc1-c1nc2c(C)cccc2o1 |
95,930,472 | O=C([C@@H]1COc2ccccc2C1)N1CCC[C@H](c2nnc3ccccn23)C1 |
90,204,581 | N[C@]1(Cc2ccccc2)C[C@@H]1c1ccc(F)cc1 |
88,767,997 | CCCCCS(=O)(=O)Cl.CCOC(N)=O |
124,986,889 | CNc1cc(C)nc([C@H]2CN(C(=O)c3ccc(F)cc3)CCO2)c1 |
22,349,642 | CC1(N)C=CC=C([N+](=O)[O-])C1 |
163,468,142 | C=IC1C(C)COC1CC |
10,683,981 | O=C(O)c1cc([N+](=O)[O-])ccc1N1CCCCCCC1 |
9,880,501 | Cn1ccnc1NCC1CCN(C(=O)OCc2ccccc2)CC1 |
162,757,834 | CC(C)(CC(=O)NCCN1CCCCC1=O)C(=O)O |
88,942,289 | CC1C2CC(S(=O)(=O)O)C3(CC13)O2 |
95,322,113 | O=C(NC[C@@H]1CCN(CC(F)(F)F)C1)c1cc2sc3ccccc3c2s1 |
46,969,961 | Cc1cc(C)n(CCCC(=O)Nc2ccc3c(c2)nc(C(C)C)n3C)c(=O)n1 |
154,397,611 | c1ccc2nc3cccc(SCCN4CCCCC4)c3cc2c1 |
19,603,162 | CCC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 |
161,458,539 | CC(C)(C)[Si](C)(C)OCCCN(c1ccc(F)cc1)c1ccc(F)cc1.OCCCN(c1ccc(F)cc1)c1ccc(F)cc1 |
137,509,186 | Cc1ccnc(Nc2cc(CN3CCCC3)cc(-c3cnc(C4CCNC(=O)C4(C)C)o3)c2)n1 |
135,607,982 | CN1CCN(/N=C/c2c[nH]c3ccccc23)CC1 |
70,079,945 | CCOC(=O)C1(C(=O)c2ccccc2N2CCNCC2c2ccncc2)CCNCC1 |
52,308,098 | CNC(=O)c1ccc(Cl)c(NC(=O)N[C@@H](C)c2ccc(F)c(F)c2)c1 |
7,129,614 | COc1ccc([C@H]2CCCN2)c(OC)c1 |
10,638,820 | COc1ccc(N(C(=O)CBr)C2CCCC2)cc1 |
72,192,073 | CCc1cc(O)cc(-c2cc(O)cc(CC)c2)c1 |
118,949,233 | CN(C)c1ccc(-c2[nH]c(=O)c(C(=O)O)cc2C(=O)O)cc1.CN(C)c1ccc(-c2[nH]c(=O)c(C(=O)O)cc2C2CC2)cc1 |
97,095,793 | CC[C@@H](C)c1ccc(NC(=O)CN2CCN(S(=O)(=O)c3ccc(OC)cc3)CC2)cc1 |
91,640,998 | O=C(C[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O)NCCc1ccco1 |
299,968 | O=C(O)C1CC=CCC1c1ccccc1 |
170,138,055 | C1=CCC(c2nc(-c3ccccc3)cc(-c3ccc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7nc(-c8ccccc8)nc(-c8cccc(-c9ccccc9)c8)n7)c6c54)cc3)n2)C=C1 |
46,073,076 | CCNC(=O)N1CCc2nc(N3CCN(C)CC3)nc(Oc3cccc(C)c3)c2C1 |
3,746,286 | COc1ccc(O)c(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CCO)c1 |
59,604,257 | CCCc1ccc(C(=O)N2CCOc3ccc(-c4ccc(N)nc4)cc3C2)cc1 |
153,502,087 | c1ccc(-c2ccc(-c3cc4c5cc6ccccc6cc5n5c4c(c3)n3c4cc6ccccc6cc4nc35)cc2)cc1 |
7,419,566 | O=C(Cn1ncc(Cl)c(Cl)c1=O)c1ccc2c(c1)CCC2 |
156,257,420 | CC[C@H](C)C/C1=C(/O)C(=O)/C(c2nnc(Cc3c(F)cc(F)cc3F)s2)=C\NNCN(C)C1=O |
59,344,410 | C/N=C/c1cccc(-c2ccccc2/C=N/c2ccc(C)cc2OC)c1 |
126,316,284 | CCOc1cc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)cc(Br)c1O[C@H](C)C(=O)O |
15,691,635 | Cc1c(N2CCCCC2)nc2ccc(Cl)cc2c1-c1ccccc1 |
136,610,846 | CC(=Cc1ccc(/N=N/c2c(O)n(-c3ccc(C)c(C)c3)c3cc(C(F)(F)F)ccc23)c(O)c1)C(=O)O |
135,246,344 | FC(F)c1ccc(Oc2ncccc2Br)cn1 |
69,195,711 | COc1ccccc1C(NC1CC=CC(=O)C1)(OC)OC |
92,569,390 | CN(C)C1=N[C@@](NCc2ccccc2)(N(C)C)OC(N(C)C)=N1 |
59,401,255 | Cc1cccc(C)c1NC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 |
323,527 | CCOC(=O)Nc1cc(NCCCCc2ccccc2)c([N+](=O)[O-])c(N)n1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.