CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
159,599,081 | c1ccc(-c2nc(-c3ccc4sc5cc(-c6nc(-c7ccccc7)c7sc8ccccc8c7n6)ccc5c4c3)nc(-c3cccc4c3oc3ccccc34)n2)cc1 |
164,939,025 | CCCS(=O)(=O)Nc1cc(Br)cc(C(=O)Cl)c1 |
96,542,321 | O=[N+]([O-])c1cccnc1N(Cc1cccs1)C[C@@H]1CCCO1 |
97,023,812 | C[C@@H]1CCN(C)c2ccccc2N1CC(=O)N1CCOCC1 |
169,682,067 | Cc1c([C@@H]2O[C@@H]3C[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5[C@@H](O)C[C@]4(C)[C@]3(C(=O)CO)O2)ccn1Cc1ccc(N)cc1 |
95,558,489 | CNC(=O)CCN1CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(C)C)C1 |
146,855,630 | CCCC(C)C(C)N1CCCC1=O |
142,401,851 | Cc1cccc(-c2ncn(CCF)c2-c2ccc3ncc(C(N)=O)n3c2)n1 |
67,668,722 | O=C(O)C(O)(CNS(=O)(=O)c1ccccc1)Oc1cccc2c1OC1CCCC21 |
129,385,060 | N#C[C@H](O)CCc1ccc(Br)cc1 |
129,090,880 | CC(NC(=O)c1cc(CCCCCO)ncn1)c1ncc(C=O)s1 |
75,394,440 | COC(=O)c1cccc(CS(=O)(=O)Nc2c(F)cccc2N2CCCC2)c1 |
57,407,044 | Nc1nc(-n2cccn2)nc(Oc2ccccn2)c1Br |
69,389,593 | CSc1ccc(-n2ccc(=O)[nH]c2=O)cc1 |
100,177,108 | CCOc1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)CCCC3)cc1C |
100,653,268 | CN(Cc1cccc(F)c1)C(=O)Cc1ccc([S@@+](C)[O-])cc1 |
167,687,205 | CC(=O)[C@@H](N)Cc1c(C)cc(C)cc1C.CC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C.CC(=O)[C@@H](N)Cc1ccc2ccccc2c1.CC(=O)[C@@H](N)Cc1cccc2ccccc12.CC(C)(N)C(=O)O.CCC(N)(CC)C(=O)O.NC1(C(=O)O)CCC1.NC1(C(=O)O)CCCC1.O=C(O)[C@@H]1Cc2ccccc2CN1 |
5,229,266 | CC(C)(C)c1ccc(C(=O)NNC(=O)C23CC4CC(CC(C4)C2)C3)cc1 |
162,215,628 | CC1(C)CCC[C@H]1N.C[C@@H](N[C@@H]1CCCC1(C)C)c1ccccc1 |
135,218,561 | [O-][S+](Nc1cc(Cl)cnc1SCc1cccnc1)C1=Cc2ccccc2CO1 |
118,322,365 | O=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1 |
157,224,260 | C.C.COC([NH-])=O.COC([NH-])=O.COC([NH-])=O.COC([NH-])=O.COC([NH-])=O.COC([NH-])=O.COC([NH-])=O.COC([NH-])=O.COC([NH-])=O.COC([NH-])=O.O=[C-]Pc1ncc(-c2ccc3c(c2)C(=O)c2cc(-c4cnc(P[C-]=O)[nH]4)ccc2-3)[nH]1.O=[C-]Pc1ncc(-c2ccc3c(c2)C(F)(F)c2cc(-c4cnc(P[C-]=O)[nH]4)ccc2-3)[nH]1.O=[C-]Pc1ncc(-c2ccc3c(c2)Cc2cc(-c4cnc(P[C-]=O)... |
87,289,007 | O=C(Nc1c(I)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1I)c1cccc([N+](=O)[O-])c1F |
139,993,972 | FC1(F)c2cc(Cl)ccc2-c2ccc(Cl)cc21 |
16,479,310 | O=C(COCC(=O)Nc1ccc(Cl)cc1)NCc1ccco1 |
20,959,867 | COc1ccccc1CNc1ncc(C(=O)NCc2ccc(C)cc2)c(C)n1 |
18,463,722 | C[Si](C)(C)Oc1ccccc1CC#N |
171,083,289 | CN1C=C(c2cc(C(C)(C)O)ccc2Oc2ccc(OC3CCC4(CC3)CCN(C3N=CC(C(=O)NC5C(C)(C)C(Oc6ccc(C#N)c(Cl)c6)C5(C)C)C=N3)CC4)cc2)C2CCNC2C1=O |
143,657,860 | CC(=O)Nc1c(N)n[nH]c1Cl |
877,361 | Cc1oc(C(=O)O)cc1CSCc1cc(C(=O)O)c(C)o1 |
139,687,461 | CC(C)CONc1ccccc1C(=O)O |
166,078,491 | CCCCCCCCCCCCC(O)CN(CCCCC)CC(O)CCCCCCCCCCCC |
95,976,827 | Cc1ccc(C(=O)NC[C@H](O)c2ccccc2)c(=O)[nH]1 |
156,832,915 | CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncc2ccc(-c3c(F)ccc(NS(=O)(=O)c4cc(Cl)ccc4Cl)c3F)cc2n1 |
53,749,595 | CN1CCC[C@@H]1COc1cccnc1C(F)(F)F |
170,608,005 | [H]/N=C(\c1c(Cl)cccc1N[S+]([O-])c1ccc(C([B])([B])C)cc1)N1CCN(C(C)(C)CF)CC12CC2 |
141,810,147 | CC.COC(O)c1ccccc1 |
52,400,952 | O=C(Cn1nc(Cl)ccc1=O)N(Cc1ccsc1)C[C@@H]1CCCO1 |
168,944,178 | Cc1cnccc1-c1c(C)nc(N2CCC3(CC2)Cc2cccnc2C3)c2ccnn12 |
143,815,331 | CNCC(CC=O)c1ccc(C)s1 |
129,153,993 | CCOCCNc1ncc(C(F)(F)F)cn1 |
127,036,896 | COc1ccc(CC(=O)c2ccc3c(c2OC)C=CC(C)(C)O3)nc1OC |
157,045,230 | Cc1nc2cnc(C3CCOC(c4cnn(C)c4)C3)nc2nc1C.FC(F)(F)C1CCC1 |
71,282,116 | CC1Cc2cc(N3C[C@@H]4C(N)[C@@H]4C3)ccc2-c2[nH]c(=O)c(C(=O)O)c(O)c21 |
88,309,461 | COP(=O)(OCCCN)N(C(C)C)C(C)C |
19,379,004 | COC(=O)C(=O)c1ccccc1-c1ccc(CBr)cc1 |
9,532,145 | O=C(c1ccccc1)c1cc(Cl)ccc1N1C(=O)[C@H]2[C@H](C1=O)C1(Br)c3ccccc3C2(Br)c2ccccc21 |
71,679,606 | CCCCCCC1NN1CCCC |
68,239,962 | O=C(O)c1c(-c2ccc(F)cc2)oc2cc([N+](=O)[O-])c(-c3ccccc3)cc12 |
142,628,478 | CC(C)C(=O)C(C(=O)OC(C)(C)C)C(=O)c1ccccc1S(=O)(=O)C(Cl)Cl |
59,000,921 | CNCc1c(-c2ccc(NC(=O)NOC)cc2)sc2c1c(=O)n(-c1ccc(OC)nn1)c(=O)n2Cc1c(F)cccc1F |
124,123,887 | COC(=O)c1ccc(Cl)c(Cc2cc3c(C)cc(Br)cc3n2C)c1Cl |
2,804,198 | O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Nc1ccc(CSc2ccc(Cl)cc2)o1 |
143,896,660 | C1=C\CCCCCCCCC/C=C/CCC/1 |
153,876,884 | COC(CCOC(=O)C(C)(C)Br)[SiH](C)C |
51,983,624 | Cc1ccc(OCC(=O)N[C@H](CC(C)C)C(=O)N(C)C)cc1 |
159,636,171 | CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.CN1C=CN(c2[c-]cccc2)[CH-]1.Cn1c[c-]c2c3ncccc3c3cc4ccc5ccccc5c4cc3c21.Cn1c[c-]c2c3ncccc3c3ccc4c5ccccc5ccc4c3c21.Cn1c[c-]c2c3ncccc3c3ccc4cc5ccccc5cc4c3c21.Cn1c[c-]c2c3ncccc3c3ccc4ccc5cccc... |
125,777,292 | CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccc(Cl)c(Cl)c4)c(OC)c3)c(=O)n2[C@@H]1c1cccs1 |
58,175,626 | CC(C)c1cc(Br)cc(C(C)C)c1-n1ccnc1-c1ccccc1 |
72,548,225 | Cc1ncc(N2CCCC2c2ccc(Cl)cc2)nc1Nc1ncc(C#N)s1 |
90,076,891 | Cc1c(C(=O)NC2CCN(Cc3ccc(N4CCC(NC(=O)c5ccc(Cl)c(-c6cccnc6)c5C)CC4)nc3)CC2)ccc(Cl)c1-c1cccnc1 |
154,301,450 | OB(O)c1cccc(F)c1OC(F)(F)F |
71,995,229 | O=C(c1ccc(C(F)(F)F)cc1[N+](=O)[O-])N1CCc2[nH]ncc2C1 |
124,100,220 | c1ccc(-c2ccc(N(c3ccc(-c4ccc5oc6cc7ccccc7cc6c5c4)cc3)c3ccc(-c4cccc5ccccc45)cc3)cc2)cc1 |
158,474,428 | COc1c(C)c(F)cc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)c(N)n2)c1F.Cc1ccc(C(=O)Nc2ccc(-c3cc(C(F)(F)F)nn3C)c(N)n2)c(F)c1F.Cc1cccc(C(=O)Nc2ccc(-c3cc(-c4ccco4)nn3C)c(N)n2)c1.Cn1nc(-c2ccccc2)cc1-c1ccc(N)nc1NC(=O)c1ccccc1Cl.Cn1nc(-c2ccco2)cc1-c1ccc(NC(=O)c2ccccc2Cl)nc1N.Cn1nc(-c2ccco2)cc1-c1ccc(NC(=O)c2ccccc2F)nc1N |
145,252,200 | C=C/C(=C\C(=C/C)c1ccc2[nH]nc(-c3cc4c(-c5cccs5)nccc4[nH]3)c2c1)CN1CCC(F)(F)C1 |
58,608,968 | COc1cc(CC(=O)NCCCc2ccc(C)c(C)c2)ccc1OCCNCc1ccccc1 |
69,617,555 | C=C1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C#C[C@@H](O[Si](C)(C)C(C)(C)C)C1CCCCCC1 |
90,455,393 | CC(/C=C/C(C)CC1Cc2nc(cs2)CCCCC(=O)O[C@@H](C)C/C(C)=C/C=C\C(=O)O1)=C\CN(C)C |
3,925,837 | CCOC(=O)c1nc2ccccc2c(=O)n1NC(=S)Nc1ccc(Cl)cc1 |
67,446,719 | CCOC(=O)c1sc(-n2cnc3ccc(CCCCO)cc32)nc1-c1cccc(Cl)c1 |
164,913,280 | C=C(C)c1cc(Oc2c(C)cc(-n3nc(C#N)c(=O)[nH]c3=O)cc2C)ccc1O |
139,449,806 | Nc1nc(-c2ccccc2)c(Cc2ccccc2)c(-c2cccnc2)n1 |
169,580,587 | c1ccc(-c2nc(-c3ccc4c(-c5cccc6oc7ccccc7c56)cccc4c3)nc(-c3ccc4c(ccc5c6ccccc6ccc45)c3)n2)cc1 |
159,279,389 | O=C(Cc1ccc2n[nH]nc2c1)c1csc(C2CCN(C(=O)OCc3ccc(Cl)cc3)CC2)n1 |
166,938,926 | CC1(C)c2ccccc2-c2cccc(-c3ccc(N(c4ccc(-c5ccccc5)cc4)c4ccccc4-c4cccc5oc6c7ccccc7ccc6c45)cc3)c21 |
144,511,756 | CC.CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N |
169,618,140 | C/N=C/C(=C\N)c1cc(Nc2ncc(Br)c(Nc3ccc4nccnc4c3P(C)C)n2)c(OC)cc1F |
165,113,306 | CC.COC(C)(C)C.Cc1cnc2cc(N3CCOCC3)nc(OC3CCC(NC=O)CC3)c2c1 |
1,942,526 | Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(NCCOCCO)nc12 |
59,204,300 | CC(C)Cc1ccc(-c2nc(-c3cnc(C=O)cn3)no2)cc1 |
68,515,433 | COc1cncc(-c2cc(C(CC(C)C)Nc3ccc(C(=O)O)cc3)c(C)o2)c1 |
38,954,186 | C[C@H](C(=O)N1CCNC1=O)n1nnc(-c2ccc(Br)cc2)n1 |
161,682,658 | C.Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(-c3c4ccc(=[N+](C)C)cc-4oc4cc(N(C)C)ccc34)ccc2N(CC(=O)[O-])CC(=O)O)c1.O=COCN(COC=O)c1ccccc1OCCOc1cc2cc(C3=Nc4ccccc4C3)c(=O)oc2cc1N(CC(=O)O)CC(=O)O |
67,682,261 | CC(N)C1CNC1.CCO[Si](CCCN)(OCC)OCC.CO[Si](OC)OC |
122,680,383 | CC(C)c1cc(CNC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3CC(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O |
29,993,171 | COc1cc2c(cc1OC)[C@@H](C)N(S(=O)(=O)c1cn(C)cn1)CC2 |
95,352,277 | Cc1ccc(-c2noc(CCCN3CCN(C(=O)[C@H]4C[C@H]4c4ccccc4F)CC3)n2)cc1 |
68,350,351 | CC1CN(C(=O)CC#N)CC1(C)C |
1,366,416 | NS(=O)(=O)c1ccc(CCN(C(=O)c2ccc(Cl)cc2)[C@H]2CC(=O)N(c3ccccc3)C2=O)cc1 |
70,201,722 | CCCOc1cccnc1C(=O)OC(C(=O)OCc1ccccc1)C(C(=O)O)C1c2cc(OC)c(OC)cc2CCN1C(C)=O |
168,240,187 | CC.Cn1cc2c3cc(C(=O)NCCO)sc3n(-c3ccc(C(F)(F)F)cn3)c2n1 |
170,364,802 | Cc1nc(-c2cn(I)c3c(C#N)cc(F)cc23)ccc1P |
146,347,064 | CC(C)(C)OC(=O)Nc1csc(-c2ccc(C(F)(F)F)cc2)n1 |
145,606,076 | COC(=O)C1CC(N(C)CCCc2ccc(F)cc2)CN1C(=O)C([Pb])c1ccccc1 |
91,833,770 | CN(C)C(=O)N1CCC(C(=O)N(C)CCc2ncon2)CC1 |
68,397,339 | COC(=O)C1=C(O)CCCCC1 |
142,939,505 | CC.CCNC1=CC=CCC=C1/C(=C/C=C/C(CCOC)OC(C)=O)c1ccc(F)cc1 |
68,434,609 | CC(C)CCC[C@@H](C)[C@H]1CCC2C3CC=C4CC(NC(N)=O)CC[C@]4(C)C3CC[C@@]21C |
146,302,847 | C1CCC1.OC1(O)CCCC1 |
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