CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
118,283,983 | CC1=C(C[N+]2(C)CCCC2)NC(c2ccccn2)=NC1c1ccc(F)cc1Cl |
97,544,298 | CCNC(=O)N1CCN(c2nc([C@@H](C)CC)nc(C)c2Cc2ccc(C)cc2)CC1 |
42,536,339 | COc1ccc(CCNC(=O)C[C@@H]2SC(N3CCOCC3)=NC2=O)cc1OC |
118,344,492 | CCCOc1ccc(Oc2ncc(/C=C/[C@H](C)NC(=O)c3ccnc(Br)c3)s2)c(Cl)c1 |
53,345,832 | O=C(c1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3F)CC2)c2cc(Cl)ccc21 |
129,471,326 | O=C(NC[C@@]1(O)CCOC1)C(=O)Nc1ccc(OC(F)(F)F)cc1 |
161,892,395 | [B][C@H]1CC(OC(C)C)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 |
91,382,953 | CC(C)c1ccns1.CCCc1cccs1.CCc1ccns1 |
134,280,447 | Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(/C=C/[N+](=O)[O-])O2 |
145,504,101 | C#C.C1CCNC1.c1cc2c(Nc3cc(C4CC4)[nH]n3)ncnn2c1 |
161,452,014 | C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)O[C@H]1C[C@@H]2CC[C@@]1(C)C2(C)C)C(=O)OCC#N.[C-]#[N+]COC(=O)[C@@]1(OC(=O)O[C@@H]2C[C@H]3CC[C@]2(C)C3(C)C)[C@H](C)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C |
52,250,778 | C[C@@H]1C[C@@H](C)CN(CCCCNC(=O)c2ccccn2)C1 |
124,875,511 | Cn1nccc1S(=O)(=O)N1C[C@H](n2ccnc2)Cc2ccccc21 |
60,038,504 | COc1ccc2c(c1)/C(=C/C(=O)c1ccccc1OC)NC(C)(C)C2 |
70,627,535 | CC(=O)OC[C@]12CC[C@H](OC(C)=O)C[C@@H]1CC[C@H]1[C@H]3[C@H](O)C[C@H](C4=CC(=O)OC4)[C@@]3(C)CC[C@@H]12 |
121,572,392 | Cc1c(C(=O)N2CC[C@@H](N)C2)cnn1-c1ccc(Br)cc1 |
100,614,965 | CC[C@@H](NC(=O)c1ccc(OC)c(F)c1)c1ccccc1C |
141,003,939 | C=Cc1ccc(C=C2CC(C)(C)[N+]([O-])(O)C(C)(C)C2)cc1 |
57,887,582 | CCCCC(CC)CNc1nc(NCC(C)C(=O)O)c(/N=N/c2nn(-c3ccc([N+](=O)[O-])cc3)c3ccccc23)c(C)c1C#N |
126,268,680 | Cc1ccc(NC(=O)/C(C#N)=C\c2cc(Br)cc(Br)c2OCC(N)=O)cc1 |
163,767,177 | CC1(N(c2ccccc2)c2ccc3c(c2)C2(c4cc(N(c5ccccc5)c5cccc6ccccc56)ccc4-c4ccc(N(c5ccccc5)c5cccc6ccccc56)cc42)c2cc(N(c4ccccc4)c4cccc5ccccc45)ccc2-3)CC=Cc2ccccc21 |
19,000,877 | CCCCCCOC(=O)Nc1ccc(O)c(C(=O)O)c1 |
57,683,453 | CCc1ccc(N(c2ccc(Cc3cc(C)cc(C)c3O)cc2)c2ccc(-c3ccccc3)cc2)cc1 |
158,317,028 | Cc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1.NC1=C2C(=O)C3=C(CCC=C3)C(=O)C2C(N)C=C1.Nc1ccc2c(c1)nc(-c1ccccc1)c1cc(N)ccc12 |
153,783,265 | CCCCCCCCCOC(=O)c1cccc(O)c1C |
91,966,660 | Cc1ccc(NC(=O)NCc2nccc(N3CCCCC3)n2)cc1Cl |
58,374,472 | Cc1cc([C@H](Cc2cccc(CN3CC(C(=O)O)C3)c2)C2CCC2)ccc1Cl |
21,084,818 | CSc1ccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)cc2)cc1 |
59,670,462 | O=C(/C=C/c1ccccc1F)N1CCc2cnc(N3CCN(C4CCC4)CC3)nc2CC1 |
14,537,320 | CC(=O)Nc1ccc(OC(=O)c2cccc(CN3CCN(C)CC3)c2)cc1 |
2,098,114 | Cc1sc2nc(COC(=O)CSc3ccc4ccccc4c3)[nH]c(=O)c2c1C |
125,451,968 | N[C@@H]1CCC(F)(F)C[C@H]1F |
11,062,393 | CC#CCC(O)C(C)C |
161,924,220 | [O-][S+]1CCc2nc(Cl)nc(NC3CCOCC3)c21.[O-][S+]1CCc2nc(N3CCN(c4ccncc4)CC3)nc(NC3CCOCC3)c21 |
156,528,553 | O=C(Nc1ncnc2c1ncn2C1CN(C(c2ccccc2)(c2ccccc2)c2ccccc2)CC(CCl)O1)C1=CC=CCC1 |
41,762,175 | O=C1NCCCC[C@H]1Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1 |
67,970,715 | NC1=N[C@@]2(CO1)c1cc(-c3cncc(Cl)c3)ccc1O[C@H]1CCOC[C@H]12 |
100,527,911 | Cc1cccc(C)c1C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)O |
53,883,555 | CCOc1ccc(Sc2ccc3occ(C4=CCN5CCCCC5C4)c3c2)cc1 |
153,554,212 | Cc1nc(C(=O)C2CC3=N[C@@H](Cc4c3nn(C)c4-c3cc(F)c(F)c(F)c3)C2)c(C(F)(F)F)[nH]1 |
118,940,883 | O=c1cnc2ncccc2n1Cc1c(F)cc(-c2ccc3[nH]ccc3c2)cc1F |
100,602,360 | CCc1ccccc1N(CC(=O)N(Cc1ccc(Cl)cc1)[C@@H](Cc1ccccc1)C(=O)NC1CCCCC1)S(C)(=O)=O |
17,600,130 | Cc1cccc2c(=O)cc(C(=O)N3CCOC34CCN(C)CC4)oc12 |
23,024,778 | O=C(OCc1ccccc1)c1cccc(CCl)c1 |
100,226,083 | CC[C@@H](C(=O)NC)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1ccc(C)c(Cl)c1)S(=O)(=O)c1ccc(C)cc1 |
157,361,355 | COC(=O)C(C)(CO)CO.COC(=O)c1cc(C)c(C)c(C)c1 |
87,711,607 | O=C(/C=C(\O)c1ccsc1Cc1ccc(F)cc1)c1nn[nH]n1 |
161,010,803 | CC(C)(C)c1cc2c3ccccc3n3c4ccc5ccccc5c4c(c1)c23.c1ccc(-c2c3ccccc3c(-c3cc4c5ccccc5n5c6ccc7ccccc7c6c(c3)c45)c3ccccc23)cc1.c1ccc(-c2ccc(-c3cc4c5ccccc5n5c6ccc7ccccc7c6c(c3)c45)cc2)cc1.c1ccc2c(c1)ccc1c2c2cc(-c3ccc4oc5ccccc5c4c3)cc3c4ccccc4n1c32.c1ccc2c(c1)ccc1c2c2cc(-c3cccc4c3oc3ccccc34)cc3c4ccccc4n1c32 |
53,331,808 | CCN1c2ccccc2-c2nc(SCc3cccc(Cl)c3)ncc2S1(=O)=O |
158,973,660 | CCC1c2ccccc2OC(C(=O)O)Oc2ccccc21.CCC1c2ccccc2OC(C(=O)OC)Oc2ccccc21 |
153,293,672 | CN1CCc2cc(Cl)cc(Cl)c2C1c1ccc(NC(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 |
88,945,073 | CCOC(C=O)Cc1ccc(NCCCN2CCOc3ccccc32)cc1 |
155,762,234 | CCOC(=O)c1c(-c2cc(C)c[nH]2)[nH]c2ccccc2c1=O |
87,909,858 | O=C=Nc1ccc(C(N=C=O)c2cccc(Cl)c2)cc1Cl |
54,427,898 | O=C(Cn1cccc(NS(=O)(=O)Cc2ccccc2)c1=O)NC(CO)CC1CCCN(C(=NC(=O)OCc2ccccc2)NC(=O)OCc2ccccc2)C1 |
59,624,556 | NC(=O)C[C@@H](N)C(=O)CC1CCC(Nc2cc(NC3CC3)c3ncc(C(=O)Nc4ccncc4F)n3n2)CC1 |
77,131,443 | CC(C)(C)c1ccccc1C1CCCN1 |
63,755,276 | COc1ccccc1CC(=O)N1CC(N)C1 |
140,314,132 | CN1CN=C2C1=CN(CCCN1CCOC1=O)CN2C |
163,211,698 | CN(C)C(=O)[C@H]1C[C@H](Br)CN1C(=O)OCc1ccc([N+](=O)[O-])cc1 |
92,514,650 | CCN(C(=O)Nc1ccc(Cl)c(Cl)c1)[C@@H](C)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1 |
167,013,714 | O=C(NCc1cnc2ccccn12)c1cn2c(c(O)c1=O)C(=O)N1CCOC1C2 |
135,520,262 | COc1cccc(-n2nccc2-c2ccc(OC)cc2O)c1 |
131,985,142 | CC(C)c1noc(N2CCC(C(C)Oc3nc4ccc(-c5ccnc(F)c5)nc4s3)CC2)n1 |
143,616,728 | Nc1ccc(N2C(=O)CCC2=O)cc1O.[H]/N=C1\C=CC(C)=C\C1=N/[H] |
40,714,815 | COc1ccc(C(=O)OCC(=O)NCc2ccccc2F)cc1OC |
162,533,020 | COC(=O)[C@@H](OC(=O)C1(N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)C=CNC(C(F)(F)F)=N1)c1ccccc1 |
200,178 | COc1ccccc1OCCOCCOCCOCCN1CCCCC1 |
153,286,459 | COc1ccc(C[C@@]2(O)O[C@H](CO)[C@@H](N=[N+]=[N-])[C@H](O)[C@@H]2N=[N+]=[N-])cc1 |
86,762,052 | CCCO[C@@H]1CN(c2nc(C(=O)NC)c(C(=O)O)s2)CC[C@@H]1NC(=O)c1nc(Cl)c(CC)[nH]1 |
60,905,864 | COc1ccc(OC(C)C)c(CCN)c1 |
637,668 | COc1cccc(/C=C/C(=O)O)c1 |
122,482,721 | Cc1ncnc2c1ccn2[C@@H]1O[C@@H]([C@@H](C)O)[C@@H](O)[C@H]1O |
87,306,182 | ON=C1CC=CC2c3ccccc3NC12 |
124,725,795 | COc1ccccc1CCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H]1C[C@H]1C |
70,322,959 | O=C1[C@@H](NS(=O)(=O)C2=CC3C=C(Cl)C=CC3S2)CCN1c1ccc2c(c1)CCNC2 |
20,499,433 | CCCCCCCCN(CCCCCCCC)C(=O)Nc1ccccc1C |
148,003,876 | [H]/N=C(\C)C(=O)[C@@H](NC(=O)C1N=C(C(C)C(C)(F)F)N2CCCN(C)CC12)C(C)(C)C |
129,433,512 | CC1=CCC[C@H](C)[C@H]1CN1CCC(OC[C@H]2CCOC2)CC1 |
77,620,386 | CCOc1cc(C(=CC#N)c2ccc(N)c(OC)c2)ccc1OC |
69,010,573 | CCn1ncc2c(NC3CCOCC3)c(C(=O)NC(C)CN3CCN(C)CC3)cnc21 |
88,230,505 | NC(=O)N(O)[C@H]1CC[C@@H](c2ccccc2F)C1 |
139,667,398 | Cc1cc(-c2cc(C)cc(C(C)(C)C)c2O)c(O)c(-c2cc(C)c(C)c(C(C)(C)C)c2O)c1 |
168,084,065 | c1ccc(-c2nc(-c3cccc(-c4cccc(-n5c6ccccc6c6c7oc8ccccc8c7ccc65)c4)c3)nc(-c3ccc4c(c3)sc3ccccc34)n2)cc1 |
97,207,118 | COc1cccc2c1OCCCN(C(=O)[C@@H]1CC(=O)N(CCN(C)C)C1)C2 |
20,969,194 | Cc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nc3[nH]ncc3c2=O)cc1C |
123,198,709 | O=C(NCC(O)CN1CCc2ccccc2C1)c1ccc2cc(OCCNCCO)ccc2c1 |
5,782,810 | N#C/C(=C\c1ccsc1)C(N)=O |
159,627,057 | O=C(NC(CO)Cc1ccccc1)c1cc(-c2ccncc2)c[nH]c1=O.O=C(NC1CC1)c1cc(-c2ccncc2)c[nH]c1=O.O=C(NC1CCCCCC1)c1cc(-c2ccncc2)c[nH]c1=O.O=C(NCC1(O)CCCCC1)c1cc(-c2ccncc2)c[nH]c1=O.O=C(NCCN1CCCC1)c1cc(-c2ccncc2)c[nH]c1=O |
25,383,563 | CC1CCN(Cc2nnnn2CCCC(=O)NCC[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 |
71,386,422 | CCCCCC#CCC(O)CCCOC1CCCCO1 |
144,833,421 | CC/C=C\C(=C/C=C/c1ccccc1)N(c1ccc(-c2ccccc2)cc1)c1cccc2c1-c1cccc3c1C2(c1ccccc1)c1ccccc1-3 |
716,974 | COC(=O)c1c(-c2ccc(Cl)cc2Cl)csc1N |
23,306,293 | CC(C)=C1[C@@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3ccc(C)c(Cl)c3)C(=O)[C@H]12 |
67,470,796 | CS(=O)(=O)c1cccc(N2CC3CCOc4ccccc4C3C2)c1 |
94,019,814 | CC[C@H](C(=O)N[C@H](CC)c1ccc(C)cc1)N(c1ccc(C)c(C)c1)S(C)(=O)=O |
134,610,564 | Cc1ccc(F)c(C(=O)c2c[nH]c(C(=O)Nc3cccnc3)c2)c1Cl |
144,036,399 | C=C/C(=C\C=C(/C)c1ccc(-c2ccc(-c3ccc(N(c4ccccc4)C4C=CC=CC4)cc3)nc2)cn1)N(c1ccccc1)c1ccccc1 |
140,918,699 | COC(=O)C(=CN(C)C)C(=O)C1CC1c1ccc(C)cn1 |
89,676,650 | CCC(C(=O)O)=C(C)[N+](C)(C)C |
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