CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
3,861,343 | OB(O)C1=CCCC1 |
45,915,344 | CCS(=O)(=O)N(C)CCCNC(=O)C1(NS(C)(=O)=O)CCCCC1 |
45,951,962 | COc1cc(OC)cc(-c2nnc(SCc3ccccc3OC)n2C2CCCCC2)c1 |
143,286,031 | Cn1cccn1.Cn1cncn1 |
164,536,500 | CCN(Cc1cc(-c2cn3ccnc3c(OC)n2)c(OC)cn1)C(=O)NC1CC1(F)F |
70,045,872 | C1=CC2c3ccccc3N3C=CC=CC3C2C=C1 |
88,160,910 | C/C(C#N)=N\N.C1=CC1 |
5,941,155 | CCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(OC)c2)ccc1OCc1ccc(Cl)cc1 |
164,600,840 | C[C@H]1Cc2c(F)cccc2N1Cc1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12 |
124,331,207 | Cc1ccc(C(=O)N/N=C/c2cc(Cl)ccc2OCC(N)=O)cc1 |
43,958,872 | CN(C)CCN(C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1)c1nc2cc3c(cc2s1)OCCO3 |
57,810,619 | C=C/C=C\C=C\C(=O)C[S+]1CCCC1 |
129,332,462 | C[C@@H]1CC(CCN2CCO[C@H](c3nncn3C)C2)C[C@H](C)C1 |
95,372,798 | CCCOc1ccc([C@H]2CN3C(=O)CN(CCc4ccc(F)cc4)C(=O)[C@]3(C)c3[nH]c4ccccc4c32)cc1OCC |
46,137,397 | COc1ccccc1Nc1nc(C(=O)NCC(=O)NCc2ccco2)cs1 |
60,634,926 | CN1CCN(C(=O)c2ccc(N)c([N+](=O)[O-])c2)CC1 |
88,514,621 | C#CCO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@@H]12)c1csc(N)n1 |
154,982,722 | CCCCN(CCCC)c1ccc(C2=C(O)/C(=C3/C(=O)N(C)N=C3C(=O)OCCOC(=O)c3cc(OC)ccc3OC)C2=O)c(C)c1 |
67,952,792 | c1cc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)cc(-n2c3ccccc3c3cc4oc5ccccc5c4cc32)c1 |
17,024,330 | Cc1nn(Cc2nnc(Nc3ccn(Cc4ccccc4Cl)n3)s2)cc1[N+](=O)[O-] |
72,844,294 | CN1CCC(NC(=O)C2CCC(=O)N(Cc3cccc(C(F)(F)F)c3)C2)CC1 |
38,017,087 | CCc1c(C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cnn1-c1ccccn1 |
58,915,544 | [C-]#[N+]C1=C(C)C(c2ccccc2)(C(F)(F)F)OC1=C(C#N)C#N |
53,122,587 | COc1ccc(-c2cn3c(CC(=O)Nc4cc(Cl)ccc4C)csc3n2)cc1 |
9,191,713 | O=C(Cc1csc(-c2cccnc2)n1)Nc1ccc(F)cc1 |
144,350,258 | [H]/N=C(\Oc1ccccc1)c1c(N)ccnc1NC1CCOCC1 |
94,744,532 | Cc1noc([C@H]2CCCN(C(=O)NC3CCC(O)CC3)C2)n1 |
3,109,067 | COc1ccc(C(=O)Nc2ccc3oc(-c4ccccc4Br)nc3c2)cc1Br |
3,374,586 | CCC(=O)N1CCN(c2ccc(Cl)cc2NC(=S)NC(=O)c2ccc(-c3cc(Cl)ccc3Cl)o2)CC1 |
56,952,091 | CN(c1ccccc1-c1ccc2c(c1)Nc1cc(C(=O)NCCN3CCCCC3)ccc1NC2=O)S(C)(=O)=O |
45,012,475 | Cc1ccccc1CN1CCC(C(=O)N2CCOCC2)CC1 |
170,352,540 | CCOC(=O)c1nn2c(c1Cl)CN(c1nc(SC)nc(N3CC4(CCc5sc(N)c(C#N)c54)C3)c1C#N)CC(F)(F)C2 |
95,555,526 | O=C(NC1CC1)[C@H]1CCCN(C2CCN(C(=O)c3cncc(F)c3)CC2)C1 |
12,143,876 | CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(CC(C)C)sc2S(N)(=O)=O)cc1 |
125,154,046 | COc1ccc2c(c1)OC[C@@H](C(=O)NCc1nc(C(=O)O)cs1)C2 |
58,849,498 | CCCCCCCCOc1ccc2c(sc3c(C)c(C)ccc32)c1OCCCCCCCC |
46,887,100 | O=c1c(Br)c(NCCc2ccccc2)cnn1-c1c(Cl)cccc1Cl |
58,828,730 | CCn1c(=O)sc2cc(C(=O)c3ccc([N+](=O)[O-])cc3)ccc21 |
26,008,535 | C[C@H](Sc1nnc(Cc2cccs2)n1C1CC1)C(=O)Nc1ncc(C(F)(F)F)cc1Cl |
4,327,687 | O=C(Cc1cccc2ccccc12)Nc1nnc(-c2ccco2)o1 |
68,092,335 | COc1ccccc1NC(=O)N1CCN(C(C)(C)C)CC1 |
118,948,889 | OC1(c2cc(Br)cnc2OCCOC2CCCCO2)COC1 |
71,247,915 | Cc1ccc(C(NC(=O)Cc2ccc(O)cc2)c2ccc(Cl)cc2)c(C)c1 |
3,240,029 | O=C(NCC1CCCO1)C1c2ccccc2C(=O)N1C1CCCCCC1 |
68,727,558 | COC(=O)[C@@H]1CO[C@@H](Cn2nnc(-c3cc(C(=O)NCc4ccc(F)c(OC)c4)nc(C)n3)n2)CO1 |
166,082,355 | Cc1nsc(C(=O)NCc2nccnc2C)n1 |
140,172,532 | C#C[Sn](=O)C#CCC |
52,392,080 | Cc1ccnc(C[C@@H](C)N(C)Cc2c(C)n(C)n(-c3ccccc3)c2=O)c1 |
135,559,911 | O=[N+]([O-])c1ccc(N/N=C/c2cc(Br)ccc2O)cc1 |
57,788,804 | O=C(CCCl)OCCCCOC(=O)C1CCC(C(=O)OC2CCC(C(=O)O)CC2)CC1 |
820,410 | O=C1C[C@@H](NCc2ccccc2F)C(=O)N1c1ccccc1 |
705,847 | Cc1ccccc1OCc1nc(-c2ccccc2)no1 |
20,363,366 | Nc1ccc2cc(-c3ccccc3)c(=O)[nH]c2c1 |
69,575,204 | C/C(=C\c1ccc(C(=O)O)cc1)CNc1cnc2ccc(O)cc2c1 |
40,069,005 | CC(=O)Nc1cc(C)nn1-c1ccc(NC(=O)CN2C(=O)N[C@@]3(CCCC[C@H]3C)C2=O)cc1 |
71,525,639 | CC(C)C[C@@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)NCC(=O)O |
118,467,918 | CNC(C)C(=O)N[C@H]1CC(=O)N[C@H]2CC(C)(C)C(C(=O)N[C@@H]3CCCc4ccccc43)N2C1=O |
70,223,442 | CC[C@@H](CC1CCN(C(=O)Cc2cc(OC)c(OC)c(OC)c2)C(C(=O)O)C1)c1ccc(OC)cc1 |
59,538,645 | [C-]#[N+]c1cc2c(-c3ccccc3)c3c(c(-c4ccccc4)c2cc1[N+]#[C-])-c1ccc(-c2ccccc2)c2c(CF)ccc-3c12 |
68,280,370 | CN(C)c1ccc([C@H]2C[C@]3(C)C(C(=O)CO)CCC3C3CCC4=CC(=O)CCC4=C32)cc1 |
89,544,602 | O=C1c2ccccc2C(=O)N1Cc1ccc(F)c(O)c1 |
169,576,838 | C=N/C=C\C(=C/C)C1CCC(=O)C1 |
17,989,875 | COc1ccc(N2Cc3cccc(F)c3C2=O)cc1OCCN1CCCCC1 |
46,268,891 | CCCC(=O)Nc1ccc(N2CCn3c(nc4ccccc43)C2)cc1OC |
137,256,305 | [H]/P=C(\c1ccc(C)cc1)c1c(N)n[nH]c(=O)c1NC[C@@H]1CCCN1C(=O)OC(C)(C)C |
140,940,778 | O=S(=O)(O)c1ccc2c(c1)c1cc(-c3cccc4ccccc34)ccc1[s+]2[O-] |
59,378,109 | CC(C)(C)CCC[C@@](C)(CC(C)(C)C)C(F)(F)F |
59,194,885 | Cc1ccc2c(-c3ccc4c(c3)N(C)c3ccccc3[Si]43CCCC3)c3ccccc3c(-c3ccc4c(c3)-c3ccccc3C4(C)C)c2c1 |
165,175,419 | C=CCN1Cc2cnc(SC)nc2N1c1cccc(C(C)(C)O)n1 |
158,436,995 | Fc1ccc(N(c2cc3c4ccccc4c(N(c4ccc(F)cc4)c4cccc5c4oc4ccccc45)cc3c3ccccc23)c2cccc3c2oc2ccccc23)cc1.c1ccc(-c2ccc(N(c3cc4c5ccccc5c(N(c5ccc(-c6ccccc6)cc5)c5cccc6c5oc5ccccc56)cc4c4ccccc34)c3cccc4c3oc3ccccc34)cc2)cc1.c1ccc(-c2cccc(N(c3cc4c5ccccc5c(N(c5cccc(-c6ccccc6)c5)c5cccc6c5oc5ccccc56)cc4c4ccccc34)c3cccc4c3oc3ccccc34)c2)cc1... |
50,837,004 | O=C(NCc1ccc2c(c1)OCO2)c1nnc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)o1 |
27,518,116 | Fc1ccc(NC(=S)N/N=C\c2ccc3c(c2)OCO3)c(F)c1 |
158,066,962 | [H]N=S(C)(=O)c1cnc(-c2ccc(CN3CCCC3c3ccc4c(c3)OCCO4)cc2)nc1 |
118,452,547 | CCCc1ccc(NC(C)c2ccc3oc(C#N)cc3c2)cc1Cl |
54,280,371 | O=C(c1ccccc1)c1[nH]c2cc(Cl)ccc2c1N(F)C(=O)C(F)(F)C(F)(F)C(F)(F)CF |
125,584,575 | COc1ccc(CCNC(=S)c2ccccc2OCc2ccc(Cl)cc2)cc1 |
89,880,362 | NC(=O)C1=COCN1 |
58,850,479 | C=CCCc1c(Cl)c(O)cc(O)c1C(=O)OCCCc1c(OC)c(OC)cc([N+](=O)[O-])c1OC |
153,515,466 | [H]N=S(=O)(c1cc(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CC(C)(C)CC4)CC3)cc2N2CCOc3nc4[nH]ccc4cc32)ccc1NCC1(F)CCOCC1)C(F)(F)F |
154,175,219 | Cc1ccc2c(Nc3ccccc3C(=O)O)c(C)ccc2n1 |
141,417,587 | CCCCCCCCCCCCCC(=O)OOC(=O)CCCCCCCCCCC |
98,295,913 | CCCCCCCCCCCCCC(=O)N/N=C\C(C)=C/c1ccccc1 |
70,130,142 | COc1ncn(CC(C)(O)c2ccc(Cl)cc2Cl)n1 |
134,267,046 | CCC1C2CC3CC(C2)CC1(OC(=O)COc1ccc(C2c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(CC)C6CC7CC(C6)CC5C7)cc4)c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(CC)C6CC7CC(C6)CC5C7)cc4)c4cc(c(O)cc4O)C(c4ccc(OCC(=O)OC5(CC)C6CCC7CCC(C6)CC75)cc4)c4cc2c(O)cc4O)cc1)C3 |
46,852,873 | O=C1NC(=O)C([C@H]2c3ccc(Oc4ccc(C(F)(F)F)cc4Cl)cc3C3CC2C3)O1 |
40,917,471 | Cc1oc2cc(OCC(=O)N[C@H](C)CCc3ccco3)ccc2c(=O)c1-c1ccccc1 |
129,122,107 | Cc1ccc(O)c(-c2cc3cc(C)ccc3[nH]2)c1 |
21,513,941 | ClSCC(SCl)c1ccccc1 |
59,550,715 | CS/C(N)=N/C(=O)NCc1ccc(F)cc1 |
118,043,990 | C[C@@H](Nc1ncnc2nc[nH]c12)c1nc2cccc(F)c2c(=O)n1-c1c(Cl)cccc1Cl |
89,285,990 | CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](CN)NC(=O)[C@H](CO)NC(=O)[C@H](CCN)NC(=O)c2ccnc(-c3cccc(Cl)c3)c2)CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC1=O |
41,453,279 | Cc1ccc(S(=O)(=O)Nc2cc(C(N)=O)ccc2C)cc1 |
97,597,781 | C[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)c2ccccc2S1 |
6,311,349 | S/C=C/S |
73,455,777 | CC1CC2CC(C1)O2 |
58,574,599 | CC(C)(O)c1cnc2cc(Br)ccn2c1=O |
89,028,174 | CC/C=C\C=C/C/C=c1/cccc/c1=C(/C)N(C)c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2)cc1 |
60,135,809 | CCc1cc(F)c(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C#N)c(F)c1 |
28,575,261 | CC[C@H](Oc1ccc(C)c(C)c1)C(=O)NCc1ccco1 |
90,213,528 | C[Si](C)(O)c1cccc(-c2cccc(C(=O)N3CCC(c4cccc(CN)c4)CC3)c2)c1 |
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