CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
122,193,505 | O=[N+]([O-])c1ccc(-c2cncc(N3CC4CC(C3)N4)c2)cc1 |
75,466,790 | COc1ccc(-c2nc(NC(=O)c3cccc(F)c3F)sc2C)cc1OC |
68,726,648 | CCc1cc(-c2ccc(CCCN3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)c[nH]c1=O |
40,782,081 | O=C(C1=NNC[C@H]1c1cc2ccccc2c2ccccc12)c1cc2ccccc2c2ccccc12 |
90,092,529 | C#CCNC(=O)c1c(F)ccc(S(=O)(=O)O)c1CC(C)(O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1 |
161,290,308 | c1ccc(-n2c3ccccc3c3c(-c4nc(-c5ccc(N6c7cc8ccccc8cc7-c7cccc8cccc6c78)c6ccccc56)nc5ccccc45)cccc32)cc1.c1ccc(-n2c3ccccc3c3cc(-c4nc(-c5ccccc5N5c6cc7ccccc7cc6-c6cccc7cccc5c67)cc5ccccc45)ccc32)cc1.c1ccc2cc3c(cc2c1)-c1cccc2cccc(c12)N3c1ccc(-c2nc(-c3cccc4c3sc3ccccc34)c3ccccc3n2)cc1 |
87,070,273 | COc1cncc(-c2ccc3nc(Nc4cc(Cc5ccccc5)nc(NC5CCC(O)CC5)n4)sc3c2)c1 |
20,938,378 | CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N(C)CC(=O)Nc1cccc(CC)c1 |
117,773,864 | CN(C)CC1CCC(Nc2c(C(=O)CO)cnc3ccc(Cl)nc23)CC1 |
168,236,779 | CNc1nc(SC)ncc1CNC1CCN(C(=O)OC(C)(C)C)c2ccccc21 |
8,349,424 | COc1cccc(CNC(=O)c2ccccc2NC(=O)c2ccccc2)c1 |
122,677,494 | COC1=CC(=O)OC(CCc2cc(OC)c(OC)c(OC)c2)C1 |
156,385,128 | COOP(N)(=O)OP(=O)(OOC)OP(=O)(OCC1OC(n2cnc3c(NCCCCCCNC4CCCCCCCC4)ncnc32)C(O)C1O)OOC |
170,167,278 | CN1C[C@H](F)C[C@H]1COc1nc(N2CCNC(CC#N)C2)c2c(n1)c(Cc1cc(OC(=O)C(C)(C)C)cc3ccccc13)cn2C |
170,252,727 | [H]/N=C1C(=N/Nc2ccccc2)\C=Cc2ccc3ccc(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)c4)cc3c2\1 |
169,712,844 | O=C(N1CCN2CCC1CC2)n1nc(-n2cc(Cl)cn2)c2c1CCC2 |
11,470,990 | NC(CCS(=O)(=O)O)C(S)c1ccccc1 |
57,708,890 | Cn1cnc(SCCCCOc2cccc(CN)c2)n1 |
145,399,363 | O=C1CC(NC(=O)C2CCN(C(=O)c3ccccn3)CC2)C(=O)COc2c(F)c(F)cc(F)c2O1 |
143,022,579 | C[Si]1(C)C(C2=CN=C(c3cccnc3)CC2)=CC=C1c1ccc(-c2cccnc2)nc1 |
100,750,787 | C=CCOc1ccc(NC(=S)N[C@H](C)COc2ccccc2)cc1 |
169,802,875 | CN(C(=O)C1CCC(C(C)(C)C)CC1)C1CCCC1 |
87,739,392 | CON1C(=O)C([N+](=O)[O-])=C(C)[N+](C)(C2CC2)C1=O |
11,483,699 | CCOc1cc(Br)c(OC)cc1Br |
57,616,315 | Cc1cc(F)c2c(c1)c([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)cn2Cc1ccc(Cl)cc1 |
69,430,100 | O=C1N=NC=C2N=C(N3CCCNCC3)N=C12 |
159,399,718 | Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(Cc3ccccc3)N(C)C)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(Cl)c(Cl)c3)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(F)c(Cl)c3)c2cc1C.Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CCCc3ccc(F)c(F)c3)c2cc1C |
58,872,295 | O=C(NCCc1ccc(Cl)cc1)c1ccc2c(c1)N=C(Cl)c1ccccc1S2 |
118,274,668 | Cc1ccc2ccccc2c1CN1C=NC=C(O)N1 |
143,787,518 | CC(C)C.CCC.CCN1CCCC(C(=O)NC(C(=O)NCC(=O)N2CC(C(C)(C)C3CCC3)CC2C(=O)NCC(C)=O)C2CCCCC2)C1.O=CNC1CC1 |
92,498,404 | Cc1cccc(C(=O)N2CCc3c([nH]c4ccccc34)[C@H]2c2cccc(C)c2)c1 |
87,821,188 | C=C[Si](C=C)CCl |
163,731,059 | CC(=O)Nc1ncc(CN2C[C@H](O)C[C@@H]2C)s1.CC(=O)Nc1ncc(CN2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H]2C)s1.FF |
136,860,002 | Cc1ccccc1/N=N/c1c(O)n(C2CSC2)c2ccccc12 |
89,716,722 | CP(=O)(O)Oc1cccc(/C(OCC(F)(F)F)=C2/C3CCCC2C2=C(CCCC2)C3)c1 |
44,354,974 | CCCCCCCCCCCC(=O)OCC[N+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCCCCC(=O)OCC[N+](CCCC)(CCCC)CCCC |
136,192,480 | NS(=O)(=O)c1ccc(O)c(/N=N\c2c(O)ccc3ccccc23)c1.NS(=O)(=O)c1ccc(O)c(/N=N\c2c3c(c4ccccc4c2O)OCS3(=O)=O)c1.[Co].[NH4+] |
67,126,929 | COCCC(Cl)C(=O)Nc1ccccc1 |
126,973,674 | O=C(NCCF)C(F)(F)F |
1,896,618 | CCCSc1nc2sc3c(c2c(=O)n1-c1ccccc1)CC[C@H](C(C)(C)C)C3 |
69,883,510 | CC(C)(C)OC[C@@H](NS(=O)(=O)Cc1ccc2sccc2c1)C(=O)O |
71,118,121 | CC[C@H](NC(=O)O)C(=O)N1CCC(N2N=C(c3ccc(OC)c(OC)c3)[C@H]3CCCC[C@H]3C2=O)CC1 |
17,587,383 | O=C(NCCc1nc(-c2ccc(Cl)cc2)no1)C1CC1 |
170,399,099 | c1ccc(-c2c(-c3cccc(-c4ccc(N(c5ccccc5)c5ccc6c(ccc7ccccc76)c5)cc4)c3)oc3ccccc23)cc1 |
46,888,545 | Cc1ccnc(C)c1C(=O)N1C[C@H]2CN(CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@H]2C1 |
2,522,782 | Cc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)c(C)c1 |
68,945,712 | CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c1CO |
164,084,241 | CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5sc6ccccc6c5cc3n3c5ccccc5nc43)ccc2)c1.CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3cc5sc6ccccc6c5cc3n3c5ccccc5nc43)ccc2)c1.CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccc6sc7ccccc7c6c4n4c6ccccc6nc54)ccc3c3ccccc32)c1.CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)c4ccc6sc7ccccc7c6c4n4c6cc... |
89,537,191 | COc1ccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)c(F)cc2C(N)=O)cn1 |
71,261,139 | COC(=O)/C(C)=C\CC12OC(C)(C)C3CC(C1=O)C1C(C#N)=C(N)N(C)C4=C1C32Oc1c(CC=C(C)C)c2c(c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c14)C=CC(C)(CCC=C(C)C)O2 |
155,353,938 | CNC(O)c1cc(N2CCOCC2)c(C(=O)Nc2nnc(OCc3ccc(Cl)cc3)s2)cn1 |
69,194,513 | NC(=O)C(CCCN=C(N)N)n1c(-c2cccc(Oc3ccc(Cl)c(Cl)c3)c2)nc2cc(C(=O)NCCc3ccccn3)ccc21 |
146,606,957 | Cc1ccc(-n2nc3c(c2C(=O)NCC2(C#N)CC2)C(=O)N[C@@]2(CCC4C=C(OCC(F)(F)F)C=CC42C)C3)cc1F |
118,579,696 | COc1ccc(C(=O)Nc2cnc(Nc3ccc(OC(C)C)c(F)c3)n(Cc3ccc(Cl)cc3)c2=O)cn1 |
165,339,764 | CC(C)/N=N/C1CCN(C)CC1 |
97,207,426 | O=C([C@@H](c1cccnc1)N1CCCC1)N1CCc2[nH]c3ccc(Cl)cc3c2C1 |
101,638,825 | C[C@@H]1COC(=O)C1(C)C |
91,793,263 | CCC1(CC)CN(c2cc(C3CC(N)C3)nc(N)n2)CCO1 |
92,593,838 | CCOc1ccc(CN2CCc3nc([C@H]4CCCNC4)ncc3C2)cc1 |
170,390,964 | CCCCCC(C)CC(=O)NC(CCCCC)CC(C)=O |
1,329,934 | COc1ccc(S(=O)(=O)N(CC(=O)Nc2cccc(SC)c2)Cc2ccccc2)cc1 |
145,307,779 | CC(C)C(CN)NC[C@H](C)N1CCPCS1 |
118,020,803 | CCCCCC(CCCCC)C(C)N |
144,746,952 | COC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)C1CCCCN1 |
69,356,509 | O=C(O)N[C@@H](Cc1ccccc1)[C@@H](O)CNCC1CCOCC1 |
20,511,277 | CCOC(Cc1nnnn1C)OCC |
67,123,327 | COC1CN(C)CCOC1c1ccccc1 |
3,946 | O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O |
6,437,605 | O=C1c2ccccc2/C(=C/C=C2\c3ccccc3C(=O)c3cc(Cl)ccc32)c2ccc(Cl)cc21 |
58,727,860 | Cc1nc2ccccc2n1C1CC2CCC(C1)N2CCC1(c2ccccc2)CCN(C(=O)NC#N)CC1 |
124,853,428 | Cc1noc(CCNC(=O)N2[C@@H]3CC[C@@H]2C=C(c2ccccc2)C3)n1 |
139,863,141 | CCCc1ccc(-c2cc3ccc(CC)cc3c(F)c2F)cc1 |
138,715,514 | CCNc1cc2c(cn1)c(-c1cnn(C(C)(C)C#N)c1)nn2C1CCC(Oc2ccccc2F)CC1 |
122,661,720 | CC(=O)Oc1cccc(C(=O)NCCCC(C)O)c1OC(C)=O |
68,616,054 | CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)N1CC2C(c3ccc(-c4ccc(N5C[C@H](Cn6ccnn6)OC5=O)cc4F)cn3)C2(C#N)C1 |
58,933,005 | CCCCc1ccc(NC(c2ccc(CCCC)cc2)c2nc(-c3ccc(CC)cc3)cn2C)cc1 |
11,965,216 | O=C(Nc1ccccc1)OCC1(COC(=O)Nc2ccccc2)CSc2ccccc2C1=O |
30,580 | Cc1cc(O)ccc1C(c1ccc(O)cc1C)C(Cl)(Cl)Cl |
69,578,248 | CCCCCCCCCCCc1cc(CCCCCCCCCCC)c[n+](CCCCCCCCCC)c1 |
157,363,000 | NCCOCCOCCNC(=O)C1=Cc2cc(N3CC[C@](O)(C(=O)CCc4cc(F)cc(Cl)c4)C3=O)ccc2C1 |
154,400,116 | CCCCOC(=O)NC(O)C(CCC)CCC |
68,784,727 | CCC(CC)C(=O)N(C)c1cc(C(=O)O)cc(-c2ccc(C)cc2)c1 |
86,584,029 | Cc1ccc(S(=O)(=O)OCCCN2CCC(Cc3ccccc3)CC2)cc1 |
163,815,710 | C=CCOC1C[C@H](n2cc(C#CCOCSSC(C)(C)CNC(=O)c3ccc(C4=c5cc6c7c(c5Oc5c4cc4c8c5CCCN8CCC4)CCC[N+]=7CCC6)c(C(=O)O)c3)c3c2N=CN(C)C3N)O[C@@H]1COP(=O)(O)OP(=O)(O)OP(=O)(O)O |
54,279,123 | [H]/N=C(\N)c1ccc(-c2nc3ncc(C(=O)NCCC(=O)OC)nc3[nH]2)cc1 |
70,581,599 | c1ccc(CN2CC3CCC3C2)cc1 |
20,932,111 | COc1ccc(CNC(=O)Cn2cnc3c(c(C)c(C)n3-c3ccc(Cl)cc3)c2=O)cc1 |
130,756,847 | C[C@H]1O[C@@H]1C[C@@H]1OCOC[C@H]1O |
136,449,446 | CCCCC1CCC(C(=O)Oc2ccc(-c3n[nH]c(-c4ccc(O)cc4)c3C(C)C3CCC3)cc2)CC1 |
119,099,631 | COc1nc(CNC(=O)Nc2ccc(C)c(Cl)c2)nc(N2CCCCC2)n1 |
157,643,115 | CCC(=O)NC(Cc1ccc(O)cc1)C(=O)O.II |
87,998,016 | O=S(=O)(CCNc1ccc(S(=O)(=O)O)cc1)CCOS(=O)(=O)O |
121,371,330 | Cc1ccc(O)cc1Nc1ccnc2c1C(=O)Nc1cc(CNC3(C)CCS(=O)(=O)C3)ccc1N2 |
161,622,612 | O=C(OCCCOc1cccc(Cl)c1)C1(c2ccccc2)CCNCC1 |
58,514,648 | CNC(=O)N/N=C(/C)N |
16,359,193 | CCc1nnc(NC(=O)C2(c3ccccc3)CCN(S(=O)(=O)c3ccccc3OC)CC2)s1 |
88,947,947 | CO[Si](C)O[Si]C |
161,500,883 | CCC(NC(=O)c1nn(C2CCCCC2)c2c1CCCC2)C1CCCCC1.CN(C)C(=O)C1CCc2c(c(C(=O)NC3C4(C)CCC(C4)C3(C)C)nn2C2CCCCC2)C1.COc1ccccc1CCNC(=O)c1nn(C2CCCCC2)c2c1CCCC2 |
159,090,164 | CCCCCCCCCCCCCCCCCCC(N)=O.O=C(O)[C@@H]1CSC(c2ccccc2)N1 |
59,061,269 | CC(C)(C)OC(=O)[C@@H](Cc1ccc(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2)cc1)[C@H](Cc1ccccc1)C(=O)O |
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