CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
160,837,005 | O=Cc1sc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C(F)(F)F)CC1.O=[Mn]=O.OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1CN1CCC(C(F)(F)F)CC1 |
58,869,286 | CCCOCCOCc1cn(Cc2ccc(F)cc2)c2cnc3c(c12)CCN(O)C3=O |
16,579,616 | CCC(CC)NC(=O)c1ccccc1OCc1noc(C)n1 |
156,208,635 | Cc1cccc(C2C(c3nc(C#N)cc(OCC4C[C@H](C(=O)NCc5cc(F)cc(F)c5)C5CC4C5)n3)CCN2C(=O)C23CC(Nc4nccc(C#N)n4)(C2)C3)c1 |
141,036,731 | ClCCCOc1ncc2ccccc2n1 |
144,961,346 | C/C=C(\N=C(C(/C#N)=C\C)\c1cn2c3c(cccc13)CCC2)Nc1cc(N)c(N2CCCC2)cc1C.CNC |
125,992,581 | CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)c(OC(C)C)c(OC)c3)c(=O)n2[C@@H]1c1ccccc1 |
26,916,395 | C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N\c1ccc(S(=O)(=O)N2CCOCC2)cc1 |
91,647,986 | CC(C)(O)CNC(=O)Nc1nc(Cc2ccccc2)cs1 |
118,730,482 | CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)CCc3ccc(O)cc3)CCC[C@]12C |
134,471,255 | C=C(CC(=O)N1C(=O)CCC1C(C)C)P1(=O)SCCS1 |
8,801,425 | Cc1ccsc1C(=O)Nc1nc(-c2ccc(F)c(F)c2)cs1 |
20,539,754 | C=CC(=O)C(O)(C(=O)O)C(=O)C=C.O=[Ti]O |
58,482,106 | [C-]#[N+]c1ccc2c(c1)C=C(C)C2C(O)CC#C |
156,057,826 | CN(CCCOc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)CCCC1CCCCCC1 |
58,090,299 | Cc1cc(OC(=O)c2ccc(COCC3(C)COC3)cc2)ccc1OC(=O)c1ccc(OCCC2(C)COC2)cc1 |
155,405,948 | COC(C)(C)CCN(C=O)Cc1cncc(-c2ccc(F)c(OC(F)F)c2)c1 |
124,141,473 | CCn1nnc2c(C)c([C@H](c3ccc(C)c(CO)c3)[C@@H](C)C(=O)N3C(=O)OC[C@H]3Cc3ccccc3)ccc21 |
162,360,092 | CC(=O)O/C1=N/N(C)c2cc3cnc(Nc4ccc(S(N)(=O)=O)cn4)nc3n2CCCCCCC1 |
129,510,761 | O=C(NC1CCCC1)[C@@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)Cc2ccnn21 |
164,958,700 | c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccc(-c7cccc8c7oc7ccccc78)cc65)cc4)c3)n2)cc1 |
142,664,275 | CC(=O)NCCOC(=O)[C@H](CO)N(CC(C)C)C(=O)N[C@@H](Cc1ccc(-c2ccc3ccccc3c2)cc1)C(=O)O |
92,959,588 | C(=C1/CCC[C@H]2C1=Nc1ccccc1S[C@@H]2c1ccccc1)\c1ccccc1 |
170,310,449 | COc1cncc2[nH]cc(C=C[N+](=O)[O-])c12 |
19,353,555 | CNc1nc(Cl)cc(NS(=O)(=O)c2ccc(Cl)cc2)n1 |
18,796,931 | COC(=O)c1sc2ccnc(OC)c2c1N |
59,991,032 | COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NC(=O)OC(C)(C)C)c2=O)c1F |
67,888,302 | COC1(c2nc(-c3ncn4c3c(=O)n(C(C)CO)c3cc(Cl)ccc34)no2)CC1 |
68,328,522 | CNc1nnc(-c2ccc3[nH]cc(-c4nccc(N5CCC[C@H](N)C5)n4)c3c2)s1 |
162,069,033 | CC(C)(C)OC(=O)NCC1CCC(C(=O)C[C@@H](Cc2cccc(-c3cccnc3C(F)(F)F)c2)C(=O)Nc2ccc(-c3nn[nH]n3)cc2)CC1 |
95,346,803 | CC[C@@H](O)CN1CCN(C(=O)c2cc(C3CC3)n(C(C)(C)C)n2)CC1 |
149,283,844 | c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccc6ccccc6c5)cc34)n2)cc1 |
59,424,348 | Cc1cc(CC(OC(=O)N2CCC3(CC2)NC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12 |
155,645,812 | C=CC(=O)OCC(=O)OC1(CC)CCCC1 |
59,027,049 | C=C(CCC[C@@H]1CC=C[C@@H](CCO[Si](C)(C)C(C)(C)C)O1)CC(/C=C/C[C@H](O)[C@H]1COC(C)(C)O1)O[Si](C)(C)C(C)(C)C |
28,591,716 | Cc1ccc(Cl)cc1NC(=O)CN1c2ccccc2-c2ccccc2S1(=O)=O |
169,121,481 | Cc1nc2cccc(Br)c2n1CC(O)CN(C)C(=O)OC(C)(C)C |
153,841,623 | CC(=O)Nc1ccc(CC#N)c2ccccc12 |
5,707,766 | CO/N=C\c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 |
69,575,739 | Cc1c(CCC(=O)NC[C@H](C)C(=O)O)c2c(F)c(O)ccc2n1C(=O)c1cccc(F)c1 |
4,938,931 | CN(C(=O)c1ccccc1NC(=O)C1CC1)C1CCCCC1 |
158,294,235 | Brc1cccc(-c2ccccn2)c1.Nc1ccccc1-c1ccccc1.c1ccc(-c2ccccc2Nc2cccc(-c3ccccn3)c2)cc1 |
1,853,145 | COC(=O)[C@@H]1C(=O)NC(SCC(=O)Nc2cc(Cl)ccc2OC)=C(C#N)[C@H]1c1ccccc1Cl |
126,670,383 | C/C=C/C(=O)Nc1cc(Nc2nccc(-n3ccc4ccccc43)n2)c(OC)cc1N(C)CCN(C)C |
40,891,545 | C[C@@H]1CCc2sc(-c3nnc(S[C@H](C)C(=O)NCc4ccc5c(c4)OCO5)o3)cc2C1 |
47,002,844 | CC(C)(C)c1ccc(N2CCNC(=O)CC2)cc1 |
138,678,263 | COc1cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12.Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 |
46,250,044 | O=C(c1ccc(/C=C2\Sc3ccccc3N(Cc3ccc(F)cc3)C2=O)cc1)N1CCC2(CC1)OCCO2 |
124,891,496 | COC(=O)c1ccccc1C(=O)N1C[C@@H](c2ccccc2)[C@H](c2ncon2)C1 |
135,419,867 | O=C(Nc1ccccc1C(=O)N/N=C/c1ccccc1O)c1ccco1 |
1,459,034 | COc1ccc(C(=O)Nc2nc(-c3ccc4c(c3)CCN4C(=O)C(C)(C)C)cs2)cc1OC |
67,560,909 | O=C(O)C(CCNNC(=O)N(c1ccccc1)c1ccccc1)Oc1ccccc1 |
159,697,009 | CC1(C)C2C=CCC1C2.CCC(C)O |
156,809,831 | CC.C[C@](O)(CN)c1cc2c(c(-c3ccc(F)cc3)n1)OCC2C(F)(F)F |
86,603,707 | CCOC(=O)/C=C/c1cnc(N[C@@H]2CCN(C(=O)c3ccc(Cl)cc3)C2)cn1 |
158,543,422 | CN(C)CCN(C)C(=O)C[C@@H]1CCCC[C@@H]1C(=O)C(C)(C)C.CN(C)CCN(C)C(=O)C[C@H]1CCCC[C@H]1C(=O)C(C)(C)C.CN(C)CCN(C)C(=O)[C@@H]1CCCC[C@@H]1C(=O)C(C)(C)C.CN(C)CCN(C)C(=O)[C@@H]1CCCC[C@@H]1CC(=O)C(C)(C)C.CN(C)CCN(C)C(=O)[C@H]1CCCC[C@H]1C(=O)C(C)(C)C.CN(C)CCN(C)C(=O)[C@H]1CCCC[C@H]1C(=O)C(C)(C)C.CN(C)CCN(C)C(=O)c1ccccc1C(=O)C(C)(C... |
161,782,978 | CCCCCCc1cc(B2OC(C)(C)C(C)(C)O2)c(CCCCCC)cc1B1OC(C)(C)C(C)(C)O1.Cc1c(B2OC(C)(C)C(C)(C)O2)cccc1B1OC(C)(C)C(C)(C)O1.Cc1cc(Br)c(C)cc1Br |
137,405,848 | O[C@@H]1c2c(Cl)cnn2CC[C@H]1C1c2ccccc2-c2cncn21 |
130,359,419 | Cc1c(-c2cnn(C)c2)nn(-c2ccccc2)c1NC(=O)N[C@@H]1C[C@@H](Oc2ccccn2)C[C@H]1C |
67,264,518 | CC(=O)NC1CC(C)(C)c2ccc([N+](=O)[O-])cc2NC1=O |
17,554,271 | COc1cc(-c2nnc(COC(=O)Cc3c(Cl)cccc3Cl)o2)cc(OC)c1OC |
162,001,712 | CN1CCN(c2ccc(N)cc2)CC1.COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(N3CCN(C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)O)c(C)c1 |
157,551,977 | CCCNc1cc(O)c(ON)cc1C |
54,313,638 | O=C(O)c1ccc2ccccc2c1-c1ccc(O)c(C23CC4CC(CC(C4)C2)C3)c1 |
17,442,433 | CC(C)CSc1n[nH]c(=O)n1Cc1ccccc1 |
67,430,753 | COC(=O)C(CC(C)C)NC(=O)CCc1ncc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)s1 |
14,277,323 | O=C(Nc1ccc(Oc2ccccc2Cl)cc1)N1CC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)=N1 |
18,825,279 | CCN1CCN(c2oc(-c3cccc(C)c3)nc2S(=O)(=O)c2ccc(C)cc2)CC1 |
170,693,018 | Cn1cc(C2(C(=O)C3(c4cnn(C)c4)CC3)CC2)cn1 |
162,780,142 | c1ccc(-c2nc(-c3ccc4c(c3)oc3ccc(-c5cccc6sc7ccccc7c56)cc34)nc(-c3cccc4sc5ccccc5c34)n2)cc1 |
9,856,069 | COc1cc2nc3n(c2cc1N)CCCN3C |
162,689,413 | Nc1c(F)cc(C2CC2)cc1CO |
122,662,666 | COc1cccc(C)c1-c1ccc2c(c1)CC(=O)N2 |
25,100,128 | Cc1ccccc1-c1cccc2c1c(CN1CCOCC1)c(C(=O)O)n2CCCOc1cccc2ccccc12 |
124,675,821 | Cc1c(F)cccc1[C@@H]1C[C@H]1[C@@H](C)O |
72,927,712 | CC(=O)c1c(C)nn(CCC(=O)N2CC[C@H](N(C)C)[C@H](CCC(=O)O)C2)c1C |
163,201,233 | CC(C)[C@]1(C)CC(=O)N([C@H](c2ccccc2)c2cccc(C(=O)N[C@@H](C)c3ccccc3)c2)C(N)=N1 |
168,935,782 | COc1nccc(F)c1Cn1cc(NC(=O)[C@@H](NC(=O)c2ccnn2C(C)C)C(C2CC2)C2CC2)cn1 |
40,440,842 | C[C@@H]1CCCCN1C(=O)CCn1ccc([N+](=O)[O-])n1 |
88,333,103 | CCN1CCOC[C@H]1C=O |
148,444,605 | CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3cc(-c4ccc(C(F)(F)F)cc4)nc(-c4nccs4)c3)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C(F)(F)F |
141,705,563 | CCC(C)C(C)NCCCCCCCCN |
25,934,618 | C[C@H]1Sc2ccc(C(=O)NN3C(=O)NC(c4ccccc4)(c4ccccc4)C3=O)cc2NC1=O |
54,649,956 | C/C=C/c1ccc([C@@H]2[C@H](C#N)N(c3nc(CC)cs3)[C@H]2CO)cc1 |
170,161,322 | COc1ccc([C@@]23CCC(=NNC(=O)c4cccnc4)C[C@@H]2NC(C)C3)cc1OC |
25,691,505 | C[C@@H](NC(=O)CN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)c1ccccc1 |
138,736,349 | Cc1ccncc1CNC(=O)C12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2 |
1,095,045 | CC1(C)Cc2ccccc2C(NNC(=O)c2ccc(Br)cc2)=N1 |
141,359,683 | O=CC1CCC(=O)CCCC1=O |
129,438,925 | CC(=O)NC(C)(C)[C@H]1CC=C(C)C(=NO)C1 |
69,340,330 | COc1cccc(/C=C2\CCCCC(CN(C)C)C2(O)c2cccc(O)c2)c1 |
130,385,731 | COC(=O)c1ccc(N2C(=O)CSC2c2ccc(S(C)(=O)=O)cc2)c(C)c1 |
161,123,659 | Clc1ncccc1I.c1ccc(-n2c3cc(-c4nc5ccccc5[nH]4)ccc3c3c4c(ccc32)sc2ccccc24)cc1.c1ccc(-n2c3cc4c(cc3c3c5c(ccc32)sc2ccccc25)c2ncccc2n2c3ccccc3nc42)cc1 |
57,797,251 | O=C1OC(c2cc3c4c(c2)CCCN4CCC3)(c2cc3c4c(c2)CCCN4CCC3)c2ccccc21 |
69,862,058 | CC(=O)Oc1cc(S(=O)(=O)c2ccc(CCNCc3ccccc3)cc2)ccc1O |
137,070,466 | Cc1ccc2nc(N=Cc3c(C)[nH]n(-c4ccc(Br)c(C)c4C)c3=O)sc2c1 |
88,597,075 | CCC/C(NOCC)=C1\C(=O)CC(C2COCCC2C)CC1O |
71,298,270 | CC(=O)N[C@H]1[C@H](OC[C@H]2OC(O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O |
140,074,028 | CC(C)(C)OC(=O)C1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1 |
121,567,514 | FC(F)(F)COc1ccc(CN2CCCc3[nH]ncc32)cc1 |
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