CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
71,275,605 | CCN1C2CCC1c1c(n(CC(CC(=O)NC)c3ccnc(C)c3)c3ccc(C)cc13)C2 |
69,226,736 | CC(N[C@H](CCl)CC(=O)O)c1ccccc1 |
21,221,809 | CCCN(CCC)C1Cc2cc(CN)c(CN)cc2C1 |
46,213,553 | O=C(CN1CCc2nc3ccccc3c(C(=O)N3CCN(CCO)CC3)c2C1)Nc1cc(Cl)ccc1OC(F)(F)F |
87,427,275 | O=S(=O)(O)C1(Cl)C=CC=CC1Cl |
142,443,890 | CCCc1cc(Cl)ccc1C1COc2ccc3cc2N(C1)CC1CCC1C(CN1CCN(CC(=O)O)CC1)(OC)/C=C/CC(C)C(C)[S+]([O-])NC3=O |
156,175,927 | Cc1ccccc1S(=O)(=O)c1nc2[nH]ccc2c2c1ncn2N1CCN(C(=O)OC(C)(C)C)CC1 |
158,852,432 | C=C(C)C.CC=CC.CCC.CCC |
134,167,855 | C1=CC(c2ccc3ccc4cccc5ccc2c3c45)Nc2c1ccc1ccc(-c3ccc(-c4cccc5cccnc45)cc3)nc21 |
156,531,422 | c1ccc(-c2nc(-c3ccc4ccccc4c3)nc(-c3ccc4c(-n5c6ccccc6c6c5ccc5c7ccccc7n(-c7ccccc7)c56)cccc4c3)n2)cc1 |
32,025,208 | O=C(Nc1ccncc1)C1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 |
141,466,728 | CCOC(=O)c1cc(-c2ccc(F)cc2)c2ccccc2n1 |
87,743,511 | CCCCOCCCOC(=O)C=CC#N |
86,774,410 | Cc1nc(CN(C)c2ncnc3c2cnn3CCC#N)cs1 |
89,804,500 | CC(C)=CCCC(C)CCCC(C)/C=N\O |
162,658,997 | Clc1ccc2c(N3CCCCCC3)cc[n+](Cc3ccccc3)c2c1 |
90,137,407 | O=C(CBr)c1ccc(C2CCC(C(=O)CBr)CC2)c2c1CC1(CCCC1)C2 |
158,995,085 | Clc1ccc(CNC2CCCC2)cc1Cl.Clc1ccc(CNCCc2ccccc2)cc1Cl.Clc1ccc(CNCCc2ccccn2)cc1Cl.Clc1ccc(CNCCc2cccnc2)cc1Cl.Clc1ccc(CNCCc2ccncc2)cc1Cl.Clc1ccc(CNCc2ccccc2)cc1Cl.Clc1ccc(CNCc2ccncc2)cc1Cl |
126,115,839 | Cc1cccc(NCc2ccc(OCc3cccc(Cl)c3)c(Cl)c2)c1C |
140,784,201 | [C-]#[N+]c1ccc2c(c1)C(C)(C)c1cc(-c3c4ccccc4c(-c4nc5ccccc5c5c4ccc4c6ccccc6sc45)c4ccccc34)ccc1-2 |
25,602,005 | C[C@@H](NC(=O)CCn1c(-c2ccc(F)cc2)n[nH]c1=S)c1ccc(Cl)cc1 |
141,836,665 | [Co+2].[Co+2].[NH-]c1ccccc1.[NH-]c1ccccc1.[c-]1cc[c-]cc1 |
28,567,541 | Cc1ccc([C@H](C)NC(=O)[C@@H](C)Oc2ccc(C(C)(C)C)cc2)cc1 |
6,619,180 | O=C(Nc1ccc(Br)cc1)c1cc(-c2ccc(F)cc2)on1 |
143,657,169 | CCCCCCC(=O)CCCCCC/C=C/C[C@@H](O)C1(C(N)(CO)C(=O)O)CC1 |
166,910,394 | O=C(CN1CC2=C(CCC(C3=CC=CCC3)=C2)C1=O)NC1=NCCS1 |
89,415,686 | C=C(C)C(=O)OC(CCCCCCCCCC)Oc1ccc(/C(C#N)=C/c2ccc3c(c2)OCO3)cc1 |
22,605,690 | CCOC(=O)c1c[nH]c2scc(C)c2c1=O |
96,383,071 | COc1cc(C(=O)N2CCOC[C@](O)(CN3CCCC3)C2)ccn1 |
52,531,647 | Cc1nc(C)c([C@@H](C)NC(=O)Cn2ccc3cc([N+](=O)[O-])ccc32)s1 |
153,368,895 | C=c1oc2ccc(C)cc2/c1=C(\C)CCC |
140,488,839 | O=C1NC(=S)N(c2ccc(Oc3ccccc3)cc2)C(=O)/C1=C/c1ccc(OCc2c(F)cccc2Cl)cc1 |
124,832,044 | CCN(CC)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@H]4C[C@@H]([C@@H]5C(=O)N([C@H](C)C(=O)O)C(=O)[C@@H]45)[C@@H]23)cc1 |
9,378,292 | NC(=O)Nc1cccc(C(=O)Nc2ccc3c(c2)-c2ccccc2C3)c1 |
169,028,368 | c1ccc(-c2cccc3cccc(-c4ccccc4N(c4ccc(-c5ccc(C67CC8CC(CC(C8)C6)C7)cc5)cc4)c4ccc(-n5c6ccccc6c6ccccc65)cc4)c23)cc1 |
18,937,387 | CCc1cc(C(C)C)c(S(C)(=O)=O)cc1C(=O)OC |
92,504,884 | CC(=O)N1c2ccc(S(=O)(=O)NCCC(=O)NC3CCCCCC3)cc2C[C@H]1C |
118,433,481 | CCP(=O)(O)CC[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](CN(O)C=O)OCc1ccccc1 |
7,836,656 | C[C@H](OC(=O)C1CCN(C(=O)Nc2ccccc2)CC1)C(=O)NC1CC1 |
40,149,440 | O=C(NC[C@H](O)c1ccc(F)c(F)c1)Nc1cccc([N+](=O)[O-])c1 |
89,160,593 | [B]c1ccc2c(c1)c1c(n2CCCOc2nc(CC)cc(CC)n2)C(=O)CCC1 |
135,135,568 | NC1CCN(C(=O)C2CCCCCCCC2)CC1C1CCCCCCC1 |
160,017,195 | CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccc(-c4cn(C)nc4C)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccc(-c4cnc(=O)[nH]c4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccc(-c4cnn(C5CCCC5)c4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccc(-c4cnn(CC(C)C)c4)c3)sc2c1-c1ccc(Cl)cc1.CC(=O)[C@@H](OC(C)(C)C)c1c(C)cc2nc(-c3cccc(-c4cnn(Cc5ccccc5)c4)c3)sc2c1-c1ccc(Cl)cc1 |
45,419,253 | O=C(COc1c(C(=O)O)ccc2ccccc12)Nc1ccc(Cl)cc1 |
18,717,209 | [C-]#[N+]c1cc(C)c(N2C(=O)C(C)=C(C(F)(F)F)C2=O)nc1C |
67,305,096 | CC(C)(C)N(C(=O)O)C1(c2ccc(Nc3nc(-c4cccc(N5CCOCC5)n4)ccc3[N+](=O)[O-])cc2)CCC1 |
39,879,531 | CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F |
123,516,034 | c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc4c5c(ccc-3c25)-c2ccccc2-4)cc1 |
155,793,224 | COC(=O)C1C(CCCB2OC(C)(C)C(C)(C)O2)CCCN1C(=O)OCc1ccccc1 |
141,570,454 | C=Cc1ccc(-c2cc(CSn3ncccc3=O)c(C(C)(C)C)cc2Cl)cc1 |
59,806,484 | CCCC(NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3c2)cc1)C(C)(C)C |
97,939,094 | CNc1ncc(C(=O)N[C@@H](C)c2nc3ccccc3[nH]2)cn1 |
57,812,509 | C=C(C)CC(Oc1c(N)ncc2c(-c3cnn(C4CCNCC4)c3)coc12)c1c(Cl)cccc1Cl |
972,530 | Cc1cccc(C)c1OCC(=O)NCc1ccc(Cl)cc1 |
143,826,455 | CC(C)(C)OC(=O)N[C@@H](CCNC(=O)CCl)C(=O)N1CCC[C@H]1C(N)=O |
59,399,432 | Cc1cc2c(c(C)c1C)c1c(C)c(C)c(C)cc1n2-c1cccc(-n2c3cc(C)c(C)c(C)c3c3c(C)c(C)c(C)cc32)c1 |
155,213,945 | CCC(N[S@@+]([O-])C(C)(C)C)c1cscn1 |
37,993,185 | COc1ccc(S(=O)(=O)NC(C)C)cc1NC(=O)c1ccc(CN2CCC[C@@H](C)C2)cc1 |
110,154,476 | CC(=O)NCCCC[C@H](N)C(=O)N1CCC2(CC1)C[C@](C)(O)[C@@H](n1cc(F)c(=O)[nH]c1=O)CO2 |
118,739,814 | O=C(c1ccsc1)N1CC(C(=O)N2CCOCC2)C2(CCOCC2)C1 |
69,768,519 | O=C(O[C@@H]1CCC(F)(F)C1)[C@](O)(c1ccc(F)cc1F)C1CCNCC1 |
11,554,154 | CCOc1ccc(-c2ccc(CC(=O)NCc3cccc(F)c3)nc2N2CCCCC2)cc1 |
61,180,423 | O=C(Nc1cc([N+](=O)[O-])ccc1Cl)[C@@H]1CCCN1 |
46,980,228 | CCn1nc(C)c(-c2cncn2Cc2ccccc2CN(C)C)c1C |
143,805,124 | CC(C)(C)OC(=O)CCC1CCCC(Oc2cc3c(cc2Cl)C(=O)NCO3)CC1 |
57,558,193 | CNCC(=O)OC[C@H]1CN(c2ccc3cc(-c4ccccc4C(F)(F)F)[nH]c(=O)c3c2)C(=O)O1 |
57,946,906 | CCNC(=O)Nc1cnc2ccc(-c3ccc(C)cc3)nc2n1 |
22,322,994 | CCCCN(C(=O)CN1CC(c2ccc3c(c2)OCO3)C(C(=O)O)C1c1ccc(OC)cc1)c1cccc(C)c1 |
141,646,478 | COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)c(C)c1OC |
95,394,725 | Cc1cc(C)cc(NC(=O)Cn2nc3c(N4CCC[C@H](C)C4)nccn3c2=O)c1 |
42,281,979 | C[C@@H](Cn1nc(C(F)(F)F)cc1C1CC1)C(=O)O |
99,803,577 | O=C(NC1CCN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])CC1)C1CCC1 |
67,130,428 | CN(C(=O)O)C1CCN(c2cccc(-c3cccc(C(N)=O)c3)n2)CC1 |
41,509,253 | CCCCN1C[C@@H](C(=O)Nc2ccc(C(=O)Nc3ccc(Cl)cc3)cc2)CC1=O |
19,806,494 | O=C(c1ccc(O)cc1)c1ccc(Oc2ccc(Cl)cc2)cc1 |
117,606,137 | c1ccc(-n2c(-c3ccc(-c4cccc(-c5cccc(-c6ccc7c8ccccc8c8ccccc8c7c6)c5)c4)cc3)nc3ccccc32)cc1 |
58,671,461 | CCNc1cc(NCC)c([N+](=O)[O-])cc1N |
362,400 | Oc1c2c(c3c4c1N=CC=4CCN=3)C1(C=C(Br)C(O)C(Br)=C1)CCN2 |
144,829,573 | CCCCCN1CC[C@@H](CN2CCCCC2=O)C1 |
67,197,811 | CC(C)(C)OC(=O)N1CCCC1CNc1ncc(-c2cncnc2)nc1Oc1cccc(O)c1 |
88,877,910 | CNC(=O)c1cccc(Nc2c(NC)c(=O)c2=O)c1O |
45,830,514 | Cn1cc(-c2nc(C(=O)Nc3cccc4cnccc34)cs2)cn1 |
21,290,541 | COc1ccc(C2CC(=O)N(CCO)c3ccc(C(F)(F)F)cc3C2)cc1 |
40,825,230 | COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](C(=O)O)[C@@H](C)O)ccc3C2=O)c(OC)c1 |
95,266,429 | Cc1nc(CN2C(=O)N[C@@](C)(c3ccccc3)C2=O)nc2ccccc12 |
154,304,927 | COc1ccc(C(C)(C)C(C)(O)NCc2ccccc2)cc1OC |
155,464,351 | Cc1ccc2c(c1)C(NC(=O)c1ccc(C(F)(F)F)[nH]c1=O)CCO2 |
68,024,493 | CC(C)OC(=O)N1CC2[C@@H](COc3ccc(-c4ccc(S(C)(=O)=O)cc4)nc3)[C@]2(C)C1 |
58,599,427 | O=c1[nH]c2ccccc2n(-c2ccccc2)c1=O |
90,397,738 | CC(C)(C)OC(=O)NCCCN1CCC23c4ccccc4CC1C21CCC2C3[C@@H](CN2C(=O)c2ccccc2)C1 |
69,804,127 | N#Cc1cc(F)c(Cl)cc1N[C@H](CCO)c1ccccc1 |
20,724,073 | C(#Cc1ccc(CCc2ccccc2)cc1)c1ccccc1 |
88,614,709 | C/C(=N\NCS)c1ccc(C(=S)Nc2ccc(C)cc2Cl)cn1 |
121,309,408 | CCCCCCCCCCCCC(CCCCCCCC)Cc1cc2c(cc(CC(CCCCCCCC)CCCCCCCCCCCC)c3cc(-c4ccc(C)s4)c(=O)c32)c2c(=O)c(-c3cc(C)cs3)cc12 |
163,292,851 | CCC(C)C1C(=O)Nc2ccc(F)cc2CN1C(=O)c1ccn[nH]1 |
90,447,493 | CCC(F)(F)c1cn(-c2ccc(-c3cc(F)c(CO)c(S(C)(=O)=O)c3)cc2-c2ocnc2-c2ccc(OC(F)(F)F)cc2)c(C)n1 |
156,348,779 | CC(C)CC(=O)N1CCCc2[nH]nc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3CC(C)CN3CCCc4[nH]nc(C(=O)N5CCC(c6ccccc6C(F)(F)F)CC5CC(C)S(=O)(=O)N5CCCc6[nH]nc(C(=O)N7CCC(c8ccccc8C(F)(F)F)CC7)c6C5)c4C3)c2C1 |
170,610,206 | CC(C)C(=O)CC1CCC(=O)N1C |
154,454,157 | O=C(c1cccnc1-c1ccc(Cl)cc1)N1CCCCC1 |
143,130,048 | CNCCCS.[U] |
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