CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
68,564,221 | O=C(O)c1c[nH]c2c(=O)[nH]c3ccc(S(=O)(=O)N(CC4CCCN4)C4CC4)cc3c12 |
121,525,723 | CC[C@H](O)CSc1nc2scc(C)c2c(=O)n1CC |
87,523,358 | COCCOCCOC(=O)CCc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1 |
57,298,901 | CCCC(=O)NC1(NC(=O)CCC)CNCCO1 |
118,212,117 | Cc1ccccc1CC(=O)Nc1nnc(C2CCN(c3ccc(NC(=O)Cc4cccc(OC(F)(F)F)c4)nn3)CC2)s1 |
87,263,453 | C[C@@H](NCCCC1C=C(C(F)(F)F)C=CC1)C1C=CCc2ccccc21 |
145,856,425 | CC1CC([S+](C)C)CC(C)C1OCC(=O)OC(C)(C)C |
58,452,734 | CS(=O)(=O)c1cccc(/C(=C\C2CCOCC2)c2ccc(Cl)c(=O)[nH]2)c1 |
167,233,740 | c1ccc(-c2ccc(-c3cccc4ccccc34)cc2N(c2cccc(-c3ccc4ccccc4c3)c2)c2cccc3ccccc23)cc1 |
163,393,226 | CC.CCCC(O)CN1CCOCC1 |
54,683,257 | O=c1cc(O)c2c(o1)CCC2 |
67,986,652 | CC(C)N1CCC2(CCCC2N)CC1 |
95,198,843 | O=C(OC[C@@H]1O[C@@H](O)[C@@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1 |
144,758,498 | CCCCCCCOc1ccc(N2CCN(c3ccc(CC(NC(=O)c4ccc(C(C)(C)C)cc4)C(=O)N[C@H](C)C(=O)O)cc3)CC2)cc1 |
159,191,249 | Cn1ncc2c(=O)[nH]c(N)nc21.Cn1ncc2c(N)ncnc21 |
57,622,998 | [CH]c1ccccc1[B]c1ccc(Cc2ccc(Cc3ccccc3)[nH]2)[nH]1.[Pt].[Y].[Y] |
51,699,893 | COC(=O)[C@@H](NC(=O)c1ccc(OC)cc1)c1nnc(C(F)(F)c2ccccc2)o1 |
158,193,417 | CCCC1COC(C2CCC(C#Cc3cc(F)c(-c4ccc(-c5cc(F)c(F)c(F)c5)c(F)c4)cc3C)CC2)OC1.CCCCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(C)c(C#Cc4cc(F)c(-c5cc(F)c(F)c(F)c5)c(F)c4)c(F)c3)c(F)c2)c(F)c1.CCCCCc1ccc(-c2ccc(-c3cc(F)c(C#Cc4cc(F)c(C(F)(F)Oc5cc(F)c(F)c(F)c5)c(F)c4)c(OC)c3)c(F)c2)c(F)c1.CCCCCc1ccc(-c2ccc(C#Cc3cc(F)c(-c4ccc(-c5cc(F)c(F)c(F)c5... |
160,834,183 | c1ccc(-c2cccc(-c3nc(-c4ccc(-n5c6ccccc6c6ccc(-c7ccc8oc9ccccc9c8c7)cc65)cc4)nc(-c4cccc(-c5ccccc5)c4)n3)c2)cc1.c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccc(-c6ccc7oc8ccccc8c7c6)cc54)cc3)nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.c1ccc(-c2nc(-c3ccc(-n4c5ccccc5c5ccc(-c6ccc7oc8ccccc8c7c6)cc54)cc3)nc(-c3cccc4c3sc3ccccc34)n2)cc... |
158,513,708 | C1CCOC1.C[Si](C)(C)c1ccc(-c2c(F)cc(-c3ccc([Sn](C)(C)C)s3)c3nsnc23)s1.C[Si](C)(C)c1ccc(-c2c(F)cc(-c3cccs3)c3nsnc23)s1.C[Si](C)(C)c1ccc([Sn](C)(C)C)s1.Fc1cc(-c2cccs2)c2nsnc2c1Br |
21,991,488 | CSc1ccc(-c2cc(COS(C)(=O)=O)c(=O)n(CC(C)C)n2)cc1 |
131,728,744 | CCOC(=O)/C=C/C1=C(Cl)CC2CC12 |
87,105,731 | O=[N+]([O-])c1ccc(S(=O)(=O)OCCOC2CC/C=C\CCC2)cc1 |
98,151,522 | CC(C)[C@]1(C)CC[C@@H](C(=O)Nc2ccc(NC(=O)[C@]34CC[C@](C)(C(=O)C3=O)C4(C)C)cc2)C(=O)C1=O |
154,630,762 | Cc1cc(-n2c3ccccc3c3ccccc32)c(C)cc1B(O)O |
631,134 | O=[N+]([O-])c1cccc(S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1 |
124,493,856 | CCN(C)c1ccc([C@H]2CCCCN2Cc2ccccc2)cn1 |
5,101,609 | Cc1ccc2oc(-c3cc(/N=C/c4ccc(-c5ccc(Br)cc5)o4)ccc3O)nc2c1 |
88,082,217 | CC(CC(=O)NC(=O)CC1CNCCN1c1cc(Cl)nc(-n2ccnc2)n1)c1ccc(Cl)cc1 |
163,547,666 | CC1C[CH-]CC12CCC2C.Fc1cc[c-]cc1.[U+2] |
6,479,387 | C#C/C=C(\c1ccccc1)c1cc2c(cc1F)nc(N)n2S(=O)(=O)C(C)C |
145,599,310 | C=N/C=C/C=C\C1=C(/C=N/CCCCCC/C=N/CC)/C(=c2/ccccc2=C)c2ncccc21.CCCCC |
161,461,217 | C=Cc1ccccc1C=C.ClC(Cl)=Cc1ccccc1 |
129,254,883 | c1ccc(-n2ccc3c4c(ccc32)-c2ccccc2-c2ccccc2N4c2ccc3ccccc3n2)cc1 |
143,799,964 | C=C/C=C\c1[nH]c2ccccc2c1C.CC1C=Cc2c1n(-c1cccc(-c3cccnc3)c1)c1ccccc21 |
100,598,694 | CC(C)(C)c1ccc(OCC(=O)N(Cc2cccc(Cl)c2)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c(Br)c1 |
167,679,824 | Nc1ccc(-c2cnc([C@@H]3CCc4c5c(cc(=O)n43)-c3c(ccc(Cl)c3F)CC3(CCCC3)CC5=O)[nH]2)c(F)n1 |
137,644,329 | OC1CCN(Cc2c(-c3ccccc3)[nH]c3ccnc(Cl)c23)CC1 |
126,413,031 | CC[C@H](C)Oc1ccc(C=NN2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@H]3C2)cc1Br |
124,169,064 | COc1c(NC(=O)c2ccc(C#N)cc2)cccc1C(=O)Nc1c(Br)cc(C(F)(C(F)(F)F)C(F)(F)Cl)cc1OC(F)F |
49,679,150 | Cc1ccc(NC(=O)Cc2csc(NC(=O)Nc3ccccc3)n2)cc1Cl |
124,141,642 | CCC(CCl)Cc1ccccc1CN |
155,248,368 | Nc1c(NC2CCN(C(=O)Cc3ccc(C(F)(F)F)cc3)CC2)cccc1C(F)(F)F |
139,649,726 | COC(=O)c1ccc(C(=O)OC)c(S(=O)(=O)OP(Cc2ccccc2)(c2ccccc2)(c2ccccc2)c2ccccc2)c1 |
87,678,042 | NC(=O)c1c(Br)ccnc1Br |
137,126,186 | COc1ccc(C(C)(C)c2nc(C(=O)NC(c3ccc(OC(F)(F)F)cc3)C3CC3)cc(=O)[nH]2)cc1 |
88,382,659 | Nc1nc(/C(=N/OC(c2ccccc2)(c2ccccc2)c2ccccc2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(/C(=C4\CCNC4=O)C4CCNCC4)CS[C@H]23)cs1 |
40,974,556 | CC[C@]1(c2ccc(F)cc2)NC(=O)N(CC(=O)N[C@@H](c2ccccc2)c2ccc(Cl)cc2)C1=O |
170,704,147 | Cc1cc(C)c(C)c(-c2ncc3c(N(C)CC4CNC4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)n1 |
44,403,413 | CCN1CC2(NS1(=O)=O)[C@@H]1CC[C@H]2Cc2ccccc2C1 |
59,002,244 | Cc1c(C)c(C)c2c(Br)c3c(C)c(C)c(C)c(C)c3c(C)c2c1C |
169,626,989 | Cc1ccc([C@@H]2C[C@@H](C)CN(CC(=O)NC3CCN(C)CC3)C2)c2cccnc12 |
169,952,911 | c1ccc(-c2cccc(N(c3ccc(-c4cccc5ccccc45)cc3)c3ccc4sc5ccc6oc7c8ccccc8ccc7c6c5c4c3)c2)cc1 |
58,072,429 | CON(C)C(=O)c1nn(-c2cc(-c3cnn(C)c3)ccc2F)cc(C)c1=O |
19,017,550 | OCCc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1 |
134,455,460 | COc1c(Nc2cc(Nc3cc(CO)ccn3)nc3nc[nH]c23)cccc1-c1ncn(C)n1 |
87,857,623 | C=C(C)C(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@H](COCC(O)CO)OC(=O)C(=C)C |
53,630,099 | Cc1cc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3cccc(C(=O)NCCCn4ccnc4)c3)c(F)c2)ccn1 |
25,427,380 | Cc1ccc(N2CCN(C[C@@H]3C(=O)O[C@@H]4C[C@@]5(C)CCC[C@H](C)C5=C[C@H]34)CC2)c(C)c1 |
93,154,264 | COc1ccc([C@@H]2CN(C(=O)c3ccccc3F)C[C@@H]2C(=O)NCc2ccc3c(c2)OCO3)c(OC)c1 |
135,659,732 | COCCOC(=O)C1=C(C)Nc2ncnn2[C@@H]1c1ccc(Cl)cc1 |
163,859,517 | [B]c1ccc(OC)c(OC(=S)NC)c1C=O |
126,091,929 | COc1ccc(Cl)cc1-n1c(C)cc(/C=N\Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c1C |
93,953,341 | O=C(NC[C@@H]1Cc2ccccc2O1)Nc1ccc(Cl)c([N+](=O)[O-])c1 |
18,344,692 | CCCN(C(=O)Nc1ccc(OCC)cc1)c1nc(Cl)c(S(=O)(=O)N(C)C)s1 |
50,907,967 | CNC(=O)c1cc(C(=O)Nc2c(C)cc(Cl)cc2C(=O)NCc2ccccc2)n(-c2ncccc2Cl)n1 |
142,756,906 | Cc1c(OCCCN2CCNCC2)c(N2Cc3cnn(C)c3Nc3ccccc32)cc(C=O)c1N1Cc2cnn(C)c2Nc2ccccc21 |
4,053,319 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccc(OCc2ccc(C)cc2)cc1 |
22,128,395 | O=C(OCCOc1ccc(C2CCNCC2Oc2ccc3ccccc3c2)cc1)c1ccccc1 |
23,541,997 | COc1ccc(-c2cc3c4c(c2)[C@@H]2CN(C(=O)OC(C)(C)C)CCC[C@@H]2N4CCC3)c(C(F)(F)F)c1 |
154,667,537 | C1COCCN1.c1ccc2c(c1)c1nc3cc(N4CCNCC4)ccc3c3c1n2CCCN3CCCN1CCOCC1 |
170,175,703 | C=CCN(C)CF |
141,646,121 | c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4cccc5c4Oc4ccccc4[Si]5(c4ccccc4)c4ccccc4)cc([Si](c4ccccc4)(c4ccccc4)c4ccccc4)c3)n2)cc1 |
99,797,282 | CC[C@@H](c1ccccc1)N1CC(=O)N(c2cccc(C#N)c2)C1=O |
3,896,921 | CCOC(=O)c1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)Nc3ccc(C)cc3C)c2)cc1 |
166,955,319 | COCC1(c2nc3c(c(-c4ccc(OCC5(c6nc7c(c(-c8ccnc(C)c8)c6-c6nn[nH]n6)CCCCC7)CCCC5)cc4)c2-c2nn[nH]n2)CC(C)CC3)CCCC1 |
21,441,960 | C#CCNC(=O)/N=C(/N)OC |
126,313,776 | C=CCc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)OCC |
87,662,710 | CS(=O)(=O)C1=C(c2ccccc2)CC1=O |
140,470,947 | CC(C)[C@H](NC(=O)CCc1ccccc1)C(=O)N[C@@H](C)C(=O)NN(CC(=O)O)C(=O)[C@H]1O[C@@H]1C(=O)N(C)Cc1ccccc1 |
93,382,307 | COCc1cccc(C(=O)N2CCCC[C@H]2CCO)c1 |
58,696,861 | Cc1ccc(C(C)(C)C)cc1Cc1ccc(C(=O)N(C)[C@@H](C)[C@H](O)c2ccccc2)o1 |
50,870,499 | CCOc1cc(C=C(C#N)C#N)c(Br)c(Br)c1O |
156,394,728 | C=C(NC1(COc2cc(C(=C)O)cc(C(=C)S/C(C)=C\C)c2)CC1)OC(C)(C)C |
164,811,751 | c1ccc(N(c2ccc3c(c2)Oc2ccccc2N3c2ccc3c(c2)oc2ccccc23)c2ccc3c4ccccc4n(-c4ccccc4)c3c2)cc1 |
11,906,330 | O=C(Nc1ccc(OCc2ccccc2)cc1)[C@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2 |
132,019,425 | CCOC(=O)Cn1cc2c(n1)-c1ccnc(c1)[C@@H](N1CCC(c3cc(Cl)ccc3N(N)/C=C\N)=CC1=O)CCC[C@@H](C)C(=O)N2 |
118,306,610 | CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)cc2N(c2nn(C)c3c(F)cccc23)CC1C |
61,212,789 | Cn1ccnc1CCNCc1cscn1 |
138,644,086 | c1ccc(-c2cc(-c3cccc(-c4cncc5ccccc45)c3)c3c(ccc4ccccc43)n2)cc1 |
117,174,209 | Brc1ccc2occ(CN3CCOCC3)c2c1 |
70,874,832 | Oc1ccc2c(c1)CCCCN2CCCOc1ccc(OC(F)(F)F)cc1 |
24,240,278 | c1ccc2c(CN3CCN(c4nc5ccccc5o4)CC3)cccc2c1 |
141,768,257 | C.C/C=C\c1ccccc1CC.CC.CC |
838,882 | CCOC(=O)c1oc2nc(-c3ccccc3)nc(C)c2c1N |
23,180,661 | CCCCCOc1cnc(-c2ccc(OCCC(C)CC)cc2)nc1 |
118,091,507 | C[C@@H]1COCCN1c1nc2n(c(=O)c1F)[C@@H](C(F)(F)F)CCN2Cc1ncco1 |
10,825,555 | ClCCSc1ccc(Oc2ccccc2)cc1 |
59,462,719 | Cc1c(C(=O)O)ccc2c1CC[C@@H]2NC(=O)c1cc(C(=O)NCCCN(C)C)nc2ccnn12 |
100,114,476 | CNC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CSCc1ccccc1C |
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