CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
168,182,020 | Cc1cncc(N[C@H](CC2CC2)C(=O)N2[C@H]3CC[C@@H]([C@@H]2C(=O)N[C@H](C#N)C[C@H]2CCCNC2=O)C(F)(F)C3)c1 |
123,325,748 | C1CC2CCC(C1)C1CCC2C2CCCC1C2 |
7,334,087 | CCCc1ccc(C(=O)C[C@@]2(O)C(=O)N(CC(=O)OCC)c3ccccc32)cc1 |
49,660,755 | CCN(CC)C(=O)c1cnc2nc(C)ccc2c1Nc1ccc(S(N)(=O)=O)cc1 |
88,787,204 | C#CNC(CC=C)CC=C |
124,221,996 | COc1cc(-c2ccc(Cl)c(C)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccsn3)ccc21 |
88,043,037 | CCN(OC)C(=O)C(Cc1ccc(NS(=O)(=O)O)cc1)NC(=O)OC(C)(C)C |
117,773,721 | CC(C)(C)N(C(=O)O)[C@@H]1CCCN(c2ccc(Nc3c(C(=O)C4CC4)cnc4ccc(Cl)nc34)cn2)C1 |
100,226,720 | Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CN(Cc1ccccc1)S(C)(=O)=O |
170,229,055 | CCC[C@@]1(O)CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)C([C@@](C)(O)Cn4cc(C#N)cn4)CC[C@@H]32)C1 |
88,007,041 | COC1(N(C)C)C/C(=C/O)C(c2ccccc2)=CC1=O |
125,814,810 | COc1ccc(CNC(=O)/C(C#N)=C\c2cc(Cl)c(OCc3ccccc3F)c(Br)c2)cc1 |
126,267,375 | Cc1ccc(NC(=O)COc2c(Br)cc(Br)cc2/C=C2/C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)c(C)c1 |
141,765,772 | N#CC(=O)C(C#N)=NO |
22,005,461 | O=C(Cl)/C=C/c1ccccc1OC(=O)c1ccc(F)cc1 |
135,375,937 | CC(=O)N(C)c1cnn(C(=O)N2CCN(Cc3ccc(-c4ccccc4)cc3C)CC2)c1 |
137,370,974 | CO[C@H]1CN(c2c(-c3cc(F)cc(F)c3)cnc3ccc(-c4cccc(C#N)c4O)cc23)CC[C@H]1N |
134,587,078 | COC(=O)C(C)(C)OCc1cc(-c2cccc(OCC(C)(C)C)c2)n(-c2ccccc2N2CCC2)n1 |
99,741,858 | O=C1NC[C@H](NCc2cc(F)cc(F)c2)n2nc(-c3cccs3)cc21 |
144,397,622 | C[C@H]1[C@@H](O)[C@@]2(OC1(C)C)O[C@]13CC[C@H]([C@@H]2C)[C@@]1(C)C=CC1=C3C=CC(=O)[C@]1(C)CC1CC1=O |
163,942,627 | O[C@H](c1cc(F)c2c(c1)OCCO2)[C@@H](CN1CCCC1)NCOC[C@H]1CCN(c2ccc(F)cc2)C1 |
71,038,551 | c1ccc(-c2ccc(-c3ccc(-n4c5ccccc5c5cc(-c6ccc(N(c7ccccc7)c7ccc(-n8c9ccccc9c9ccccc98)cc7)cc6)ccc54)cc3)s2)cc1 |
165,003,411 | c1cc(-c2ccc3ccccc3c2)cc(-c2ccc3c(-c4c5ccccc5c(-c5ccc6ccccc6c5)c5ccccc45)cccc3c2)c1.c1ccc(-c2c3ccccc3c(-c3cccc4cc(-c5cccc(-c6ccc7ccccc7c6)c5)ccc34)c3ccccc23)cc1.c1ccc(-c2ccc3c(-c4c5ccccc5c(-c5ccc(-c6ccc7ccccc7c6)cc5)c5ccccc45)cccc3c2)cc1 |
140,357,408 | CCCCCCCC/C=C\CCCCCCCC(=O)OC(CCC)(OC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC |
155,313,869 | C/C=C\C(C(=O)O)=C(/C=C/CC)NC[C@@H]1CCCc2cc(Nc3ccc(OC(F)(F)F)cc3)ccc21 |
72,133,865 | O=C(NCCCSc1nccs1)Nc1nc2ccccc2s1 |
157,081,131 | CC(=O)OC(C)=O.O=C(O)CN(CC(=O)O)c1ccccc1N(CC(=O)O)CC(=O)O.O=C1CN(c2ccccc2N2CC(=O)OC(=O)C2)CC(=O)O1.c1ccncc1 |
132,149,493 | CCCc1ccc(-c2ccc3c(c2F)C(F)C(F)c2c-3ccc(CCC)c2F)cc1F |
158,858,007 | CC(C)C(CO)C(C)C.CC(C)C[C@@H](CO)C(C)C.CC(C)C[C@H](CO)C(C)C.CC(C)[C@@H](CO)CC1CC1.CC(C)[C@@H](CO)c1ccccc1.CC(C)[C@H](CO)CC1CC1.CC(C)[C@H](CO)c1ccccc1.CCCC[C@@H](CO)C(C)C.CCCC[C@H](CO)C(C)C.CCC[C@@H](C(=O)OC)C(C)C.CCC[C@@H](C(C)C)C(F)(F)F.CCC[C@@H](C(N)=O)C(C)C.CCC[C@@H](CO)C(C)C.CCC[C@H](C(=O)OC)C(C)C.CCC[C@H](C(C)C)C(F... |
143,207,737 | CC1(C)C2=C(C=CC(c3ccc(-c4ccc(-c5cccc(-c6ccccc6)c5)cc4)cc3)C2)c2ccc(-c3ccc4c(c3)C(C)(C)c3cc(-c5ccccc5)ccc3-4)cc21 |
11,504,315 | CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1Cc1ccccc1C(=O)N1CCOCC1 |
56,690,834 | O=C1/C(=C/c2ccc(Br)cc2)SC(=S)N1CNc1ccc(Oc2ccccc2)cc1 |
20,729,495 | COc1c(NC(=O)Nc2ccc(-c3cnc(CN4CCOCC4)nc3)c3ccccc23)cc(C(C)(C)C)cc1NC(=O)OCC1CC1 |
158,348,102 | C.CC(C)(C)OC(=O)NCc1cnc(Cl)s1.CNc1ncc(CN)s1.CNc1ncc(CNC(=O)OC(C)(C)C)s1 |
909,042 | COC(=O)c1cccc2c(CCC(C)=O)c[nH]c12 |
141,675,877 | CO/N=C/NC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1 |
168,816,585 | CC(C)C1C(C(C)C)C2(C3C4CCCCC4C(C(C)(C)C)CC3C3C4C(NCN32)OC2CC3CCCCC3CC24)C1C(C)C |
70,447,933 | C/C(N)=C/C(=O)c1ccoc1 |
142,427,580 | C/C(C(=O)Nc1cn[nH]c1-c1cc(Cl)ccc1O)=C1/NCC=CN1N.CC |
22,014,969 | NC(=O)c1cccc2[nH]c(-c3ccc(OCCC4CCCCN4)cc3)cc12 |
92,219,915 | CCCC[C@H](CC)CC[C@H](C)OC(=O)CCC1CCCCC1 |
11,841,456 | O=C(Cc1ccccc1F)NCCc1ccccc1 |
144,212,210 | C=N/C=C(\C=N\CC)c1cnc2[nH]cc(C=O)c2c1 |
170,382,000 | C1=CC(c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)=CCN1 |
4,825,786 | CC(C)N(Cc1ccccc1)C(=O)CSc1nc(C(C)(C)C)nc2c1c(=O)n(C)c(=O)n2C |
86,598,737 | CS(=O)(=O)OCCc1c(Cl)ncnc1Cl |
97,126,609 | O=C(C[C@H]1CCc2ccccc21)NCc1ccccc1-n1ccnc1 |
88,973,557 | C#C/C(N)=N\C(=O)c1ccc2ncc(C)c(-c3c(F)cc(F)cc3Cl)c2c1 |
53,761,150 | COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C(Cc1ccccc1Cl)Cc1ccccc1Cl |
118,521,767 | Clc1ncc(Br)c(-c2cn3c4c(cccc24)CCC3)n1 |
160,067,383 | C.C.C.C.CC[C@H]1OC(OC(=O)c2ccccc2)[C@](C)(OC(=O)c2ccccc2)[C@@H]1C.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(NC(=O)OCc2ccccc2)nc1=O.[B][C@@H]1O[C@H](CC)[C@@H](C)[C@@]1(C)OC(=O)c1ccccc1.[B][C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)O.[B][C@@H]1O[C@H](CO)[C@H]2OC(C)(C)O[C@@]12C |
62,354,380 | CCC(C)C1(C)CCNC1CC |
59,095,483 | Cc1cc(Cl)cc(CNc2nc(N[C@@H](CO)C(C)C)nc3c2ncn3C(C)C)c1 |
160,258,576 | C[C@@]1(O)CC/C=C\Cn2c(=O)c3cnc(Nc4ccc(F)cc4)nc3n2-c2cccc1n2.C[C@@]1(O)CC/C=C\Cn2c(=O)c3cnc(Nc4cccc(F)c4)nc3n2-c2cccc1n2.C[C@]1(O)CC/C=C\Cn2c(=O)c3cnc(Nc4ccc(F)cc4)nc3n2-c2cccc1n2.C[C@]1(O)CC/C=C\Cn2c(=O)c3cnc(Nc4cccc(F)c4)nc3n2-c2cccc1n2 |
159,897,300 | CC.CC1(C)OB(c2ccc(F)s2)OC1(C)C.CCI.IC(I)I.Nc1nccc(-c2ccc(F)s2)c1N.Nc1nccc(-c2ccc(F)s2)c1[N+](=O)[O-].Nc1nccc(Cl)c1[N+](=O)[O-].[CH]C.[V].[V] |
163,760,451 | Cc1ccc(S(=O)(=O)C23OCC4c5cn[nH]c5CC2N43)cc1 |
132,117,819 | CC(C)(C)OC(=O)N1C(=O)C(F)(F)CC1C(=O)O |
158,210,263 | C.CC1C(C)C1C.CCl.N#Cc1c(F)c(F)c(F)c(F)c1C#N |
9,921,762 | Oc1ccc2c(c1)CC1CC2CN(Cc2ccccc2)C1 |
82,158,104 | Cc1ccc(C)c(C2CCC(=O)N2)c1 |
71,249,372 | CNc1ccc2c(c1)C(C)(C)c1ccccc1-2 |
88,857,312 | CCCC(O)c1ccc(COC2CCC(c3ccc(-c4ccc(C5CO5)c(F)c4F)cc3F)CC2)c(F)c1F |
91,923,954 | Cc1cnc(CCNC(=O)c2cnccn2)n1CC1CC1 |
166,047,422 | CCOc1cn2ncc(C#N)c2c(-c2ccc(N3CCS(=O)(=NCC(C)C)CC3)nc2)n1 |
145,044,259 | CN1CCC(NC=O)CC1.Cc1ccc(F)c(C(=O)c2c[nH]c(C)c2)c1 |
88,586,280 | CCOOCc1ccc2c(C3CCCCC3)cn(CC(=O)OCC)c2n1 |
153,952,231 | Nc1ccccc1-c1ccccc1-c1oc2ccccc2c1I |
87,783,455 | O=CNCCOCC(=O)N1CCC(O)(c2ccccn2)CC1 |
95,195,012 | Cc1nc(N)sc1CC(=O)NC[C@@H]1CCN(CC(C)(C)C)C1 |
157,092,930 | CCC.CCC.CCC.CCC.CCC.Cc1coc2c(CN(C)C)cccc2c1=O.Cc1coc2ccc(CC(C)N)cc2c1=O.Cc1coc2ccccc2c1=O |
68,913,966 | COc1cc(Nc2c(C#N)cnc3cc(-c4ccco4)ccc23)c(Cl)cc1Cl |
11,983,381 | Cc1ccc(S(=O)(=O)N(C[C@@H](C)CO)c2cc3c(cc2OCc2ccc(C(=O)O)cc2)CCO3)o1 |
12,226,443 | CN(C)/C(=C\C=[N+](C)C)c1ccccc1 |
69,554,097 | CC(OC(C(=O)c1cccnc1)C(OC(C)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)C(=O)c1ccccn1)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl |
95,061,832 | O=C1C[C@H](c2ccc(Br)cc2)c2scc(S(=O)(=O)c3ccc(Cl)cc3)c2N1 |
59,507,564 | CC(C)(C)OC(=O)N1CCC(Oc2cc(Cl)nc(N3CCOCC3)n2)C1 |
143,997,206 | CCc1c(C2C(C)=CC(F)=C(NC(=O)C3=CC4CCCCC4S3)C2F)cc(NP/C=C\C(C)(CN)C2C(=O)N(C)CCN2C)c(=O)n1C |
170,642,359 | C/N=N/c1c(C)cc(-c2ccn3nc(NC4CCN(C5CCC5)CC4)nc(C)c23)cc1F.CCC(F)F |
4,681,811 | O=C(O)c1ccc(COc2ccc([N+](=O)[O-])cc2Cl)o1 |
10,152,917 | COc1ccc(Cl)cc1[C@]1(F)C(=O)N(COP(=O)(O)OP(=O)(O)O)c2cc(C(F)(F)F)ccc21 |
156,903,048 | Cn1cc(C2NS(=O)(=O)Oc3ccccc32)c2ccccc21 |
99,828,281 | COc1cnccc1[C@H](C)NCc1cnn(C(C)C)c1 |
124,934,742 | O=C(O)CCC[C@H](O)/C=C/C=C/C=C\[C@H](O)C/C=C\CCCCCO |
129,291,779 | NC1CC(NC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)CC(NC(=O)CCCCCNC(=O)CCCCC2SCC3NC(=O)NC32)C1 |
41,137,790 | Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2C=C[C@@H]3n3cc(-c4ccccc4)cc32)cc1 |
143,058,032 | CCCc1nnc([C@H](Cc2ccc(OCCc3nc(C4=CCCC=C4)oc3C)cc2)Nc2ccccc2C(=O)c2ccccc2)o1 |
97,385,545 | O=C(c1cccnc1)N1CCCC2(CCN([C@@H]3CCOC3)CC2)C1 |
153,592,558 | CC.FC(F)C1CCCNC1 |
126,226,123 | NC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O |
88,346,347 | CC(=O)NOC(=O)C(Oc1ccccc1)C1CCN(c2ccncc2)CC1 |
125,767,429 | N#C/C(=C\c1ccc(OCc2nc3ccccc3[nH]2)cc1)C(=O)Nc1ccc2ccccc2c1 |
2,363,385 | COC(Cn1c(-c2cccc(S(=O)(=O)N3CCOCC3)c2)n[nH]c1=S)OC |
735,191 | COc1ccc(Nc2nc(C(F)(F)F)nc3ccccc23)cc1 |
10,225,022 | Cc1cccc(-c2nc(-c3ccc(S(C)(=O)=O)cc3)sc2-c2cc[n+]([O-])c(C)c2)c1 |
144,304,030 | CCC(F)Oc1cc2c(cc1OC)ncc1c2c(-c2ccc(C#N)cc2)nn1C |
97,429,030 | O=C(/C=C\c1c(F)cccc1Cl)OCC(=O)c1ccc2c(c1)OCCCO2 |
3,635,602 | CC1CC(C)CN(C(=O)COC(=O)c2ccc(Cl)nc2)C1 |
121,269,475 | CCOC(=O)C1CC1CCCOc1ccccc1CN(C)c1ccc(-c2ccco2)cc1 |
126,739,986 | COc1cc(C(=O)NC2CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(C)cccc3C)c1CC2 |
69,458,859 | [H]/N=C1\c2cc(C(=O)NC)c(N(C)C)cc2CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCCN2Cc1cn[nH]n1 |
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