CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
66,827,114 | COCC1CN(C(=O)c2c(C)nn(C)c2C2=Cc3cc(OC)ccc3-c3c(C4CCCCC4)c4ccc(C(=O)NS(=O)(=O)C(C)C)cc4n3C2)CCO1 |
23,135,962 | Cc1cn(CC(=O)O)c(SCc2ccc(F)cc2)nc1=O |
19,030,652 | COc1cc2c3c([nH]c2cc1Cl)C(=O)N=NC3=O |
57,617,362 | CCC(C)[C@@H](NC(=O)CCN1CCOCC1)NC(=O)[C@@]1(NC(=O)[C@@H](NC(=O)Cc2ccccc2F)C(C)CC)CCc2[nH]c3c(C(F)(F)F)cccc3c2C1 |
139,697,498 | N#Cc1c(C(F)(F)F)nn(-c2ccccc2Cl)c1N |
134,245,292 | C=CC(=O)OCC(CCO)CC(COC(=O)C=C)CC1CCC(C2CCC(CCCCC)CC2)CC1 |
151,523,619 | CCOc1cc(-c2cncc(C(CO[Si](C)(C)C(C)(C)C)CB3OC(C)(C)C(C)(C)O3)n2)ccc1OC |
122,147,352 | CC(C)(O)C(=O)NCC(C)(C)C1=CCCCC1 |
154,031,721 | OC(c1ccc(Cl)cc1-n1ccc(C2CC2)n1)C(F)(F)F |
149,135,949 | Cc1ccccc1-c1ccc(N(C)c2ccc3oc4ccccc4c3c2)cc1C |
156,437,714 | COC(O)N[C@@H](CC/C=C/C(=O)N(C)C)C(=O)Nc1cccn(Cc2nc3cccc(CC(C)C)c3s2)c1=O |
158,447,245 | CC[C@H](CN1CC[C@@H](CNC(=O)c2ccc3cc(Cl)ccc3c2)N[C@@H](CCN2CCCCC2)C1=O)c1ccccc1.COc1c(C(=O)NC[C@@H]2CCN(Cc3cc(Cl)cc(Cl)c3)C(=O)[C@H](CCN3CCCCC3)N2)ccc2ccccc12.COc1ccc2cc(C(=O)NC[C@@H]3CCN(Cc4cc(Cl)cc(Cl)c4)C(=O)[C@H](CCN4CCCCC4)N3)ccc2c1 |
23,441,091 | CC1(C)SCCN(S(=O)(=O)c2ccc(-c3ccc(N)cc3)cc2)C1C(=O)O |
58,574,492 | CN(C)CC1CCc2nc3cc(C#Cc4cccc(F)c4)ccc3c(=O)n21 |
163,619,257 | Cn1c2ccccc2c2cc(-c3cccc4c5ccccc5n(C5CC=CCC5)c34)ccc21 |
130,374,074 | C[C@@H](Cc1ccc(CNC(O)c2cccc(N(C)C(=O)CCN3CCC(OC(=O)Nc4ccccc4-c4ccccc4)CC3)c2)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 |
153,577,133 | COC1=NC(C(C)C)C(OC)=NC1.Cc1ccc(Br)c2c1C1CC1CO2 |
154,288,327 | CC(C)(O)CN1CN(Cc2ccc(Br)cc2)Cc2cc(F)c(Cl)cc21 |
2,367,004 | CCOC(=O)c1c(NC(=O)COC(=O)c2cccc(OC(F)F)c2)sc(C)c1C |
12,328,974 | Cc1ccc2c(c1)[C@@H](O)CCO2 |
57,490,627 | N#Cc1c(-c2ccoc2)cc(-c2cccs2)nc1Oc1cccc(C(=O)O)c1 |
117,932,306 | c1ccc(-n2c3ccc(-c4cccc(-c5cccc(-c6cnc7c8ccccc8c8ccccc8c7n6)c5)c4)cc3c3cc(-c4cccc(-c5cccc(-c6cnc7c8ccccc8c8ccccc8c7n6)c5)c4)ccc32)cc1 |
92,713,336 | CCCSCCCNC(=O)[C@H]1COc2ccc(OC)cc2C1 |
142,963,650 | CC.CC.CC/C=C\C=C(/C)c1ccc(CC(/C=C/N=C(\N)N2CCOCC2)=N/OC)cc1F |
53,910,960 | CNCC=C(Oc1ccc2ccccc2c1)c1ccccc1 |
143,920,012 | CC.[H]/N=C/C(C=CNCCN1CCCC1)c1cnc2[nH]cc(Cc3cc(CN4CCNCC4)nc(N)n3)c2c1 |
23,223,106 | CC(C)(CC(N)C1CCCCC1)O[Si] |
124,612,899 | CNC[C@H]1CCN(C(=O)c2ccc(OC3CCCC3)c(OC)c2)C1 |
168,183,594 | N#C[C@H](C[C@H]1CCCNC1=O)NC(=O)[C@H]1[C@@H]2CC(F)(F)C[C@@H]2CN1C(=O)c1cc2c(F)ccc(C(F)F)c2[nH]1 |
170,619,950 | CC.CC.CC1/N=c2/[nH]/c(c3ccccc23)=N/C2=N/C(=N\c3[nH]c(c4ccccc34)/N=C(/N)c3ccccc31)c1ccccc12 |
98,298,458 | CC(=O)Nc1ccc(CNC(=O)CNC23C[C@@H]4C[C@H](CC(O)(C4)C2)C3)cc1 |
89,460,350 | CC(C)(C)Oc1ccc2c(c1)ncc[n+]2[O-] |
126,214,407 | COc1ccc(/N=C/c2cccc(OCc3ccccc3Cl)c2)cc1 |
49,930,440 | CC(C)Oc1c(Cl)cc(Cl)cc1CNCCc1ccccc1F |
157,792,045 | CC(C)(C(=O)O)c1cc(NC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)on1.CC(C)(CO)c1cc(NC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)on1.CC(C)(O)C(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)on1.COC(=O)C(C)(C)c1cc(NC(=O)C(C)(C)S(=O)(=O)C2CCOCC2)on1 |
161,794,891 | C.C.CC(C)(F)F.CC(CF)OCC(C)(C)CCl.Cl.FC=C(F)F.[W] |
23,682,197 | O=[Ta](=O)[O-].[Na+] |
141,136,143 | CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4CC(=C=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)O |
145,610,076 | CCCCN(C(=O)Cc1ccccc1)[C@@H](C)C(=O)Nc1ccc(C#Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccccc3)cn2)nc1 |
134,167,778 | c1cc(-c2ccncc2)cc(-c2ccc3ccc4ccc(-c5ccc6ccc7c(-c8cnc9ccccc9c8)ccc8ccc5c6c87)nc4c3n2)c1 |
143,695,761 | C=C(C)S/C=C(\C)CC.CC.CC(=O)C(C)(C)C.CCc1ccc(C)cc1.Cc1ccc(F)cc1 |
140,762,360 | Cc1cc(C)cc(-c2cnc3cc(C)n(-c4cc(O)cc(C(F)(F)F)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1 |
158,778,174 | CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccccc4)c4ccc5c(-c6ccccc6)cc(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)nc5c4n3)cc21.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)n4)c3)c2)cc1.c1ccc(-c2ccc(-c3cc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)c5)c4)cc(-c4ccccc4)n3)cc2)cc1.c1ccc(-c2nc3cc... |
95,372,657 | CC(=O)c1ccc(N2C(=O)[C@H]3[C@@H](C2=O)[C@@]2(N[C@@H]3Cc3c[nH]c4ccccc34)C(=O)Nc3ccc(C)cc32)cc1 |
51,974,501 | COC(=O)c1cc(OC)c(OC)cc1NC(=O)N1CCc2[nH]cnc2[C@H]1c1ccccn1 |
155,256,799 | O=C(COc1ccc(Cl)c(F)c1)NC12CC(NC(=O)C3CC(NCCO)c4cc(Cl)ccc4O3)(C1)C2 |
140,497,788 | C[C@@H](O)[C@H]1ON(CC2CCC(C#CC3CCC(Cl)CC3)CC2)C(C(=O)NCCC2CNC3CCCCC23)[C@H]1CO |
159,272,181 | CCOC(=O)C[C@H](C[IH]N)c1cc(-c2c(C)cc(C)cc2C2CC2)cc(C)c1F |
140,174,023 | CC1CC2C(=C3Cc4ccccc4C3=C3C=CCCC32)C(C)([Si](Cl)(c2ccccc2)c2ccccc2)C1(C)C |
146,523,587 | O=C(O)[C@@H]1CC2CCCC(C2)[C@H]1n1ccc2ccc(-c3c[nH]c4ncc(F)cc34)cc21 |
141,055,372 | CC(=CO)C(=O)NO |
121,016,613 | Cc1cc(CCCNC(=O)Cc2ccc(F)cc2)on1 |
25,098,069 | CN(Cc1ccccc1)c1nc(Nc2cccc(Cl)c2)c2ccccc2n1 |
90,651,340 | CSc1ncc(C(=O)N2CCC(c3ccn[nH]3)CC2)cn1 |
97,108,848 | Cc1cn2c(n1)CC[C@H](NS(=O)(=O)c1ccc(OC(C)C)cc1)C2 |
118,381,551 | CN(C)Cc1cncc(-c2ccc3[nH]nc(C(=O)Nc4cccc(C(F)(F)F)n4)c3c2)c1 |
135,707,961 | CCCc1nc(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N(CCCO)Cc4ccccc4OC)ccc3OCC)nn12 |
134,298,211 | CC(C)CCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)C)cc1)C(C)C |
97,030,253 | C[C@H](Cc1ccoc1)NC(=O)c1ccco1 |
157,740,346 | Clc1cc(Cl)nc(Cl)n1.Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1.OB(O)c1ccccc1 |
175,683 | CC(C)CCC[C@@H](C)C1CC[C@H]2[C@@H]3[C@H](OC(=O)CCC(=O)O)C=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C |
98,379,322 | CCOc1ccc([C@@H]2/C(=C(\O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nc3ccc(C)cc3s2)cc1OC |
68,880,137 | O=C(NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2C2=CCCC=C2)cc1)c1ccc([N+](=O)[O-])cc1 |
170,576,966 | CNC1CCCN(/C(=N/N(C)c2cc(C)nc(C)n2)c2ccc(N)nc2)C1 |
95,570,944 | Cc1cc(NC(=O)[C@@H]2CCCCN2S(C)(=O)=O)nc(C(C)C)n1 |
154,597,924 | Cn1c2ccccc2c2c3ccc4c5ccccc5c5ccccc5c4c3ccc21 |
18,754,151 | CN1CCN(CCOc2ccc3[nH]cc(C(=O)O)c3n2)CC1 |
158,726,082 | O=C(COc1ccc(Cl)c(F)c1)CC12CCC(NC(=O)COc3ccc(Cl)c(F)c3)(CC1)[C@@H](OC(=O)CCCP(=O)(O)O)C2 |
157,280,864 | CC.CC.CCC(=O)c1ccccc1.CCC(O)(CC)c1ccccc1 |
97,614,601 | O=S(=O)(Cc1ccon1)N[C@@H](C1CCCC1)C(F)(F)F |
159,901,806 | C.N#Cc1cccc(CN2CCOc3cc4c(cc32)CCNCC4)c1 |
20,964,655 | CSc1cccc(NC(=O)c2nn(C)c3c2CSc2ccc(C)cc2-3)c1 |
13,280,720 | CCc1cccc(OC)c1Cl |
91,632,850 | O=C1CCC(C(=O)NCc2nnc3c(C(F)(F)F)cccn23)=NN1 |
707,132 | Cn1nnn([C@H]2CC(=O)[C@@H]3OC[C@H]2O3)c1=S |
92,706,043 | CCOC(=O)C[C@@H]1c2cc(OC)c(OC)cc2CCN1CC(=O)Nc1cccc(C)c1C |
141,569,707 | O=C1c2ccccc2C2(c3cccc4ccccc34)N1CC[S+]2[O-] |
138,586,409 | CN1CCC(Nc2cncc(-c3ccc4cnc(NC(=O)C5CCC5)cc4c3)n2)CC1 |
138,558,291 | c1cc(N2CCNCC2CCCOc2ccc3c(c2)NCCC3)c2ccsc2c1 |
96,580,672 | CCCC[C@@H]1CN(c2cccc(-c3ccccc3)c2)C(=O)CN1C(=O)c1ccnn1C |
10,096,063 | Cc1ccc(-c2c(C(=O)N(C)Cc3cc(Cl)cc(Cl)c3)n(C)c(=O)c3ncccc23)cc1 |
10,093,143 | Cc1cc(C)cc(NC(=O)C(O)(CC(C)(C)c2cc(F)ccc2O)C(F)(F)F)c1 |
143,485,594 | C=CC(C)(F)C(NC(=O)c1ccc(-c2ccsc2)cc1)C(=O)NO |
118,424,460 | Cc1cc(C(=O)NC2CCCC(C(C)(C)C)CC2)cc(C(=O)NC2CCCC(C(C)(C)C)CC2)c1 |
168,251,398 | [B]C([B])(n1ccc2c3c(ccc21)OCCC3)C(C)(C)N(C)C |
124,179,618 | Clc1nc(Cl)c2cnn(-c3ccccn3)c2n1 |
147,533,244 | COc1cnc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(F)(F)F)C(=O)N3C2)c2ccccc12 |
18,355,378 | COc1cc(-n2nc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)ccc1[N+](=O)[O-] |
161,854,426 | Oc1ccc(C(c2ccc(C3CCCCC3)cc2)c2ccc(O)cc2O)c(O)c1.Oc1ccc(C(c2ccccc2)c2ccc(O)cc2O)c(O)c1 |
155,590,269 | Cc1cc(CNC(=O)c2cnc3sc(-c4cncs4)cc3c2NC(C)C)on1 |
145,451,982 | Cn1cc2c(C(=O)N[C@H]3CCC(CCN4CCc5ccc(OCC(F)(F)F)nc5CC4)OC3)cccc2n1 |
100,316,132 | C[C@@H](C(=O)NC1CCCC1)N(Cc1ccccc1Cl)C(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O |
159,681,479 | COc1ccc(N(N)C(=O)CC(C)=O)cc1C(=O)c1ccccc1 |
20,451,426 | CCc1nc(OC)ccc1-c1ccnc(C)c1 |
146,500,706 | CCCCCCCCON1C(C)C(C)C(C(CCCCCCCC(=O)O)(C(=O)O)C2CC(C)(C)N(OCCCCCCCC)C(C)C2C)CC1(C)C |
166,755,557 | Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)[C@@H](O)[C@H]1OCOCCOCCNC(=O)CCCCOC1NC(O)C(O)C(CO)O1 |
1,127,713 | O=C(c1nn2c(c1Cl)N[C@H](c1ccco1)C[C@H]2C(F)(F)F)N1CCN(c2ccc(F)cc2)CC1 |
156,074,650 | O=C1NCCNC[C@H]1Nc1nc2ccccc2c2nc(-c3cn[nH]c3)nn12 |
6,502,885 | CCOC(=O)c1ccc(NS(=O)(=O)c2cc(C(N)=O)sc2C)cc1 |
156,408,678 | NC(=O)c1cc(S(=O)(=O)Nc2ccc(CCNc3nc(N)n4nc(-c5ccco5)nc4n3)c(O)c2)cc(Cl)c1O |
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