CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
167,416,227 | CC(C)Oc1c(Cl)c(C(C)C)nn1C |
164,864,200 | Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)C2(F)CC2)C(C)(C)C)c(OCCCCCCCCCCCBr)c1 |
139,660,931 | CSCc1nc(=S)s[nH]1 |
20,062,830 | COc1ccc(CCOCCCCCBr)cc1 |
5,595,581 | CCCCCCNC(=O)c1c(N)n(/N=C\c2cccc(C)c2)c2nc3ccccc3nc12 |
124,355,697 | Cc1cc2c3c(c1)[C@@]1(SCC(=O)N1c1ccc(Cl)c(Cl)c1)C(=O)N3C(C)(C)C[C@H]2C |
37,346,576 | COc1ccc(C(=O)NNC(=O)c2ccc(NC(=O)Nc3ccccc3)cc2)cc1OC |
124,543,835 | CN(C)c1ccc(/C=N\N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3CC2)cc1Br |
136,599,349 | CO/N=C/NC(=O)c1ccc(C2=NSC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Cl |
24,793,357 | CC(C)NC(=O)Cn1c(SCC(=O)NC2CCCC2)nc2ccccc21 |
72,906,932 | O=C(Cn1ncn2cccc2c1=O)N1CCN(C(=O)c2cccs2)CC1 |
141,685,058 | CCOc1cnccc1C(C)C |
70,599,461 | CCc1ccccc1C1=CC(Cc2ccccc2)NCC1 |
69,153,577 | O=C(N[C@@H]1CCCC[C@H]1O)Oc1n[nH]c(NC(=O)c2ccccc2Cl)c1Br |
71,618,357 | CCCCCCCCCCCCCCN(C)CCCP(=O)(OCC)OCC |
100,086,149 | C[C@@H]1C[C@H](N2CC[C@@H](CNc3ccc(C#N)cn3)C2)C(=O)O1 |
100,740,501 | CCCO[C@](C)(CCC)C(=O)Nc1ccc(OC)c(Cl)c1 |
166,888,613 | COC(=O)OC(OC(C)=O)C(=O)NCc1ccccc1 |
11,961,845 | CCO[Si](CCCC(O)(C(F)(F)F)C(F)(F)F)(OCC)OCC |
88,649,872 | CN1N=C(CS)N(C)N1 |
144,844,866 | CC.Cc1cccc(C(=O)NCCCCC(NC(=O)CNC(=O)[C@@H](CCC(=O)O)NC(=O)CNC(=O)CCOCCOCCOCCNC(=O)C2CCC(C(=O)ON3C(=O)CCC3=O)CC2)C(=O)O)c1 |
87,844,555 | CC(=O)N1CCN(C(C=O)[S+]([O-])Cc2cccc(-c3ccccn3)c2)CC1 |
32,149,241 | C[C@H](NC(=O)Cn1ncc2ccccc2c1=O)c1cccs1 |
159,790,026 | C=C[C@H](O)C[C@@H]1CC[C@H]1CN1C[C@@]2(CCCc3cc(Cl)ccc32)COc2ccc(C(=O)O)cc21 |
134,835,080 | C=CC(CCC)c1ccccc1O |
69,768,698 | COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(N2CCN(C)CC2)CCC3)cc1 |
124,244,299 | O=C(c1ccccc1)N1CCC[C@]2(CC1)CN(Cc1cccnc1)CCO2 |
129,056,387 | C=CC(=O)OCCCCCC1(C(=C)CC)c2cc(CCCC(F)(F)F)ccc2-c2ccc(-c3ccc4ccc5cc(C(C)(C)C)cc6ccc3c4c56)cc21 |
87,365,834 | CCCCCCCC/C=C/CCCCCCCC(=O)NCCC(CCCCCC/C=C/CCCCCCCC)C(N)=O |
52,498,600 | CC1CCN(C[C@H]2CCCN(C(=O)c3ccc(S(=O)(=O)N4CCCC[C@@H]4C)cc3)C2)CC1 |
142,181,953 | CC.CC.c1ccc(COc2ccccc2OCC2CO2)cc1 |
6,265,460 | O=C(/C=C/c1cccc(Cl)c1Cl)Nc1cc2ccccc2oc1=O |
49,850,774 | COc1ccc2c(=O)cc(-c3ccc(F)cc3)[nH]c2c1OC |
89,442,599 | CCCN(Cl)CCN |
70,258,580 | CN(C)[C@H](CC1(O)CCCCC1)c1ccc(O)cc1 |
141,608,486 | C=C(C)C(=O)OC(CC)C(=O)Oc1ccc(C=O)cc1C |
167,167,980 | N#Cc1ccc(-c2cc3n(c2)Cc2cc(N4C[C@@H](CN5CC(F)C5)CC4=O)ccc2-n2ccnc2-3)cc1 |
144,823,750 | Cc1c(C(F)(F)F)nc2[nH]c(=O)c([C@@H]3O[C@H](CO)C(O)C3O)cc2c1F |
169,228,669 | C1CC1.CC.CCC.Cc1ccccc1 |
165,107,391 | c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc(-c5cccc6ccccc56)c5oc6cc7ccccc7cc6c45)n3)cc2)cc1 |
157,490,963 | C.C.CC(=O)Sc1nc[nH]c1C[C@@H](C(=O)O)N(C)C.CN(C)[C@@H](Cc1[nH]cnc1SSc1nc[nH]c1C[C@@H](C(=O)O)N(C)C)C(=O)O.CN(C)[C@@H](Cc1cnc[nH]1)C(=O)O |
125,425,258 | CC1(C)OB(c2cccnc2C(=O)O)OC1(C)C |
66,891,314 | CCc1cc(-c2nc(CN3CCN([C@H](C(=O)N[C@@H](Cc4ccccc4)[C@@H](O)CN(CC(C)C)S(=O)(=O)c4ccc(OC)cc4)[C@@H](C)CC)C3=O)cs2)ccn1 |
88,999,114 | CCC(C)CC(=O)Oc1cccc(C)c1 |
59,043,052 | CC(C)N(C(C)C)[C@@H](C)[C@@H](C)O |
161,314,069 | CSC[C@H](C)CC(=O)c1cc(-c2ccc(Cl)cc2)nn(-c2cnn(C)c2)c1=O |
14,439,309 | Nc1ccc(F)cc1OC(F)(F)F |
92,550,074 | CC(=O)N1Cc2ccccc2OC2(CCC(N(C)C(=O)[C@@H]3CC=CCC3)CC2)C1 |
14,819,333 | COc1ccccc1C1CCCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)C1 |
160,299,433 | C.C.CB1OCc2cc3c(cc21)COB3O.CB1OCc2cccc(C)c21.CB1OCc2cccc(F)c21.Nc1ccc2c(c1)B(O)OC2.O=[N+]([O-])c1ccc2c(c1)B(O)CC2 |
59,966,616 | C=C(CC[C@@H](C)[C@H]1CC=C2C3=C([C@@H](O)[C@H](OC(C)=O)C21C)[C@@]1(C)C[C@@H](OC(=O)c2ccccc2)C(O)C(C)(C)[C@@H]1CC3)C(C)C |
71,973,942 | Cc1ccccc1CCCn1c(CS(C)(=O)=O)nc2ccccc21 |
158,434,274 | C/C=C1/C(C)=C(CC(=O)N(C)C)c2ccccc21.C/C=C1/C(C)=C(CC(=O)N(C)C)c2ccccc21.CC.CC1=C(CC(=O)O)c2ccccc2C1.CC1Cc2ccccc2C1=O.C[N+](=O)[O-].C[N+](=O)[O-] |
72,923,432 | O=C(Cc1ccc(O)cc1)N1CCC2(CCC(=O)N(CC3CC3)C2)CC1 |
162,227,744 | CC(C)(C)Oc1c2c(cc3ccccc13)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c(OC(C)(C)C)c5ccccc5cc41)-c1c-3cc3ccccc3c1OC(C)(C)C)c1c(OC(C)(C)C)c3ccccc3cc21.CC(C)(C)Sc1c2c(cc3ccccc13)-c1nc-2nc2[n-]c(nc3nc(nc4[n-]c(n1)c1c(SC(C)(C)C)c5ccccc5cc41)-c1c-3cc3ccccc3c1SC(C)(C)C)c1c(SC(C)(C)C)c3ccccc3cc21.Fc1cc2cc3c(cc2cc1F)-c1nc-3nc2[n-]c(nc3... |
95,766,183 | CC(C)c1nc([C@@H]2CCCN(Cc3nnc(C4CC4)o3)C2)no1 |
66,838,166 | C=C1CCC2C(O)C(C3(C)CCC(O)CC3CN3CCOCC3)CCC12C |
145,290,092 | CC.CCOC.[H]/N=C(/c1c(N2CCC(N3CCOCC3)CC2)cc(C=O)nc1Nc1ccc(F)c(C)c1)C1CCC1 |
56,627,145 | CC(C)(C)OC(=O)NCc1ccc2cc(C(=O)NC[C@H](NS(=O)(=O)c3ccccc3)C(=O)OC(C)(C)C)cc(=O)n2c1 |
44,468,552 | CC(C)(C)OC(=O)n1ncc2ccc(NS(=O)(=O)c3c(Cl)nc4sccn34)cc21 |
90,338,562 | OCCc1ccc(Nc2cc(-c3ncco3)nc3c2CCC3)cc1 |
97,574,979 | O=S(=O)(CCc1ccccc1)NC[C@@H](O)C(F)(F)F |
98,209,005 | C[C@@H](O)[C@H](NS(=O)(=O)c1ccc2ccccc2c1)C(=O)OCC(=O)Nc1ccc(Oc2ccccc2)cc1 |
129,471,113 | O=[N+]([O-])c1ccccc1CN1CCOC[C@@H]1C[C@H](O)c1cccs1 |
157,329,152 | CCCCC(CC)COC(=O)CCS(=O)(=O)c1ccc(C)c(Cl)n1.Cc1ccc(S(N)(=O)=O)nc1Cl |
53,077,615 | COc1ccc(CNC(=O)CCCn2nnc3cc(S(=O)(=O)N4CCCCC4)ccc32)cc1 |
100,428,801 | CC[C@@H](C(=O)NC1CCCC1)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1ccccc1Cl)S(C)(=O)=O |
1,477,605 | Cc1cc(C)c2c(NC(=S)NC(=O)c3ccccc3)n[nH]c2n1 |
125,425,012 | Cc1c(C[C@H](O)C(=O)O)cnn1C |
141,855,083 | C#CCC1CCc2ccc3ccccc3c2C1O |
125,607,580 | CC(=O)Nc1ccc(NS(=O)(=O)c2ccc(O[C@@H](C)C(=O)NCC(C)C)cc2)cc1 |
121,470,657 | Cc1c(C(N)=O)ccnc1-c1cc(C#N)c2ncccc2c1 |
141,477,343 | Cc1ccc(-c2c(C3=NCCN3Cc3ccc(Cl)nc3)noc2C2=NCCN2Cc2ccc(Cl)nc2)s1 |
159,409,719 | C.CC1(C)CC(N(CCN)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1.CCCN1C(C)(C)CC(N(C)c2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC1(C)C.Cc1cn2cc(-c3cc(=O)n4cc(N5CCN(CCN)CC5)cc(C)c4n3)nc2c(C)n1.Cc1cn2cc(-c3cc4ccc(N5CCN(CCN)[C@@H](C)C5)cc4oc3=O)nc2c(C)n1.Cc1cn2nc(-c3cc(=O)n4cc(N5CCN(CC(=O)O)C6(CC6)C5)ccc4n3)cc(C)c2n1 |
124,818,280 | COc1ccccc1CN1Cc2cccn2[C@@H](COCc2ccccn2)C1 |
67,606,097 | CCOc1ccccc1C1(C2CN(c3nccs3)CCN2C(=O)O)C(=O)N(S(=O)(=O)c2ccccc2OC)c2ccc(C#N)cc21 |
125,608,453 | CCOC(=O)N1CCN(C(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C)cc2)CC1 |
159,850,233 | Cc1c(O)cc(C(=O)OC2Cc3c(O)cc(O)cc3OC2c2cc(O)c(O)c(O)c2-c2c(C(=O)OC3Cc4cc(O)cc(O)c4OC3OC(=O)c3cc(O)c(O)c(O)c3)cc(O)c(O)c2O)cc1O |
67,245,982 | COc1cc2c(cc1[N+](=O)[O-])OC(C)(C)[C@](O)(CCc1ccccc1)[C@]2(OC(N)=O)C(C)(C)C |
132,208,362 | C[C@@](CCO)(C[C@@H](Cc1ccc(-c2ccccc2F)cc1)NC(=O)c1cn[nH]n1)C(=O)O |
41,062,356 | O=C(O)/C=C/C(=O)N1N=C(c2ccc3c(c2)OCO3)C[C@]12C(=O)Nc1ccccc12 |
163,787,178 | CCOC1C(=O)N(c2nc(N3C(=O)C(OCC)N(Cc4ccccc4)C3=O)nc(N3C(=O)C(OCC)N(Cc4ccccc4)C3O)n2)C(=O)N1CC1=CC(C)CC=C1 |
59,564,295 | CN1CCN(c2cc3c(cc2Cl)C(=O)NCO3)CC1 |
2,534,028 | C[C@@H]1CCc2c(sc3nc(CN4CCOCC4)nc(Oc4ccc5c6c4CCCN6CCC5)c23)C1 |
121,282,281 | COc1cccc(C(OS(=O)(=O)c2ccccc2)C(Cl)(Cl)Cl)c1OCc1ccccc1 |
23,268,653 | Cc1ccc2c(c1)COS2(=O)=O |
98,129,986 | CCCCCCCCCCCCCC(=O)N[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl |
87,398,099 | C/C=C(/CN1CCCCC1)[Si](CC)CC |
71,913,294 | COCc1ccccc1C(=O)OCC1(O)CCCC1 |
129,215,171 | C=C/C(=C\C)c1cnc2ccc(N(CC3CCCCC3)c3cc(C)cc(CC)c3)cc2n1 |
4,895,209 | CCCCCNc1cc(C)nc2c(-c3ccccc3OC)cnn12 |
122,648,272 | CN(C(=O)[C@H](Cc1ccccc1)NC(=O)NS(=O)(=O)N1CCc2cccnc21)c1ccc2scnc2c1 |
169,825,408 | O=C1CCC(c2ccc(N3CCC(CN4CCC(CC5CCN(C(=O)[C@@H]6NC7(CCCCC7)[C@@]7(C(=O)Nc8cc(Cl)ccc87)C6c6cccc(Cl)c6F)CC5)CC4)CC3)nc2)C(=O)N1 |
145,228,206 | CCCCCC(C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NC(CC(=O)O)C(O)OCc3ccccc3)c(OCC(=O)OCc3ccccc3)c2)o1)C(CC)N(C=O)OC(=O)c1ccccc1N |
11,170,329 | CN(C)CCn1c(=O)c2ccc(NCCN(C)CCNc3ccc4c(=O)n(CCN(C)C)c(=O)n5c6ccc(O)cc6c(=O)c3c45)c3c(=O)c4cc(O)ccc4n(c1=O)c23 |
169,580,658 | CCCC1=CN=CC(C)C1C |
163,620,242 | CCC(=O)NC[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccc(F)cc4)nc(N4CC[C@@H](NC(=O)N[C@@H]5CCN(c6nc(NCC(c7ccccc7)c7ccc(F)cc7)c7ncn([C@@H]8C[C@H](NC(=O)CC)[C@@H](O)[C@H]8O)c7n6)C5)C4)nc32)[C@H](O)[C@@H]1O |
139,330,374 | CC(O)COC(C)CO.CCOC(C)COC(C)CO |
90,351,792 | C[N+](C)(CCCCCCCCCCCCCCCCCCCCNC[Si])Cc1ccccc1 |
141,191,026 | COc1ccc(CN2Cc3nc(-c4ccc(-c5ccccc5)cc4)sc3C(=O)C2C(=O)O)c(OC)c1 |
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