CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
155,048,700 | CNCCNC(=O)c1cccc(OCC(C)(OCCOCC(=O)NCC#CC(C)C)SSC)c1 |
168,134,678 | O=C(O)CN(C(=O)[C@@H]1C[C@H](F)CN1)[C@@H]1C[C@H](C(=O)NCc2ccc(C#Cc3ccc(CN4CCOCC4)cc3)cc2)N(C(=O)C2CC2)C1 |
97,628,178 | O=C(O)Cn1nc2cc(-c3nc(C4CC4)no3)ccn2c1=O |
139,749,221 | O=C(O)[C@H]1CC(C(=O)O)(C(=O)O)C[C@H]1C(=O)O |
166,914,531 | [H]/N=C/C(=C\C)c1ccc(C/C=C\CCC2CC(C)(C)NC(C)(C)C2)c(C)c1 |
164,083,981 | C=Nc1ccc2c3ccccc3n3c2c1B(c1ccccc1)c1ccccc1-3 |
2,042,084 | CCOc1ccc(-n2c(SCc3cccc(OC)c3)nnc2-c2ccccc2)cc1 |
59,380,927 | CC(C)c1ccc(NC(=O)Nc2cc(C(C)(C)C)on2)cc1 |
93,018,429 | C[C@@H]1CCCCN1C(=O)[C@H]1CC(=O)N(Cc2ccccc2F)C1 |
142,647,725 | OC1CN(Cc2cccc(OC[C@@H]3CC[C@@H]4CNCCN4C3)c2)C1 |
171,063,613 | CCCCOC(C)COC(C)COCC(C)OC(C)=O |
53,053,754 | O=C(NCCN1CCCCCC1)c1cc(=O)nc2sc(N3CCCCC3)nn12 |
44,017,146 | CC1CCCCN1S(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c3ncsc23)cc1 |
17,643,221 | CN(C(=O)CCCOc1ccc(Cl)cc1)c1ccccc1 |
68,529,595 | COCCOCc1ccc2ccc(CN3CCC(NC(=O)c4cccc(C(N)=O)c4)CC3)cc2c1 |
160,511,815 | Cc1ccc(CC(=O)[C@H](C[C@H]2CCC(=O)C2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)nc1 |
97,901,773 | CCCCSc1ncc(CN2CCO[C@H](c3cccnc3)C2)cn1 |
24,856,781 | COc1ccc2c(c1)OC1(CCNCC1)CC2c1cccc(F)c1 |
4,827,594 | COc1ccc(CC(=O)NCc2ccc(F)cc2)cc1S(=O)(=O)N1CCOCC1 |
86,714,153 | COC(=O)CN(Cc1c(C(=O)OC)cc(Br)c(=O)n1CC1CCCCC1)S(=O)(=O)c1ccc(C)cc1 |
163,558,651 | C/C=C\c1c(N)n(-c2ccc(-c3ccc(-n4c5c(c6cc7c(nc64)-c4ccccc4C74c6ccccc6-c6ccccc64)CCC=C5)cc3)cc2)c2ccccc12 |
142,627,441 | C=C(C)C(=O)OCC(O)COCC(C)O |
53,778,288 | CCON=C(C)CCc1ccc(OC(C)CC)cc1 |
122,400,949 | [H]N=C1N(C2CCCCC2)CCN1C1CCCCC1 |
126,593,103 | O=C(/C(=N/c1ccc(F)c(Br)c1)NO)C1CCN(C(=O)NCc2ccncc2)CC1 |
118,648,029 | O=Cc1cn(S(=O)(=O)c2cccc(Cl)c2)c2cccc(N3CCN(C(=O)C(Cl)(Cl)Cl)CC3)c12 |
124,213,420 | CNC(=O)c1ccc(CNC(=O)N2CCCN(c3ccncc3C)CC2)o1 |
87,961,718 | CCCCOc1ccccc1OCCCC.[B] |
169,566,039 | c1ccc(-c2cc(-c3ccccn3)nc(-c3cccc(-c4ccc5c(c4)Sc4ccccc4C54c5ccccc5-c5ccccc54)c3)n2)cc1 |
164,546,876 | C=C(C)C(=O)OC(CCCCC)CCCCCCC |
153,782,368 | CCSc1nc2nc(N)nc(N)c2nc1Cl |
145,395,313 | Cc1ccc(-c2cc(F)c(CN3CCC(C)(CC#N)C(F)C3)cc2O)o1 |
90,081,281 | NC(=O)[C@H](CCC(F)(F)F)[C@H](CC1CC1)C(=O)N[C@@H]1C(=O)Nc2c(F)cccc2-c2ccccc21 |
66,485,382 | COCc1cc(C)n(CC(=O)N/N=C/c2cc(C)n(-c3ccc(C)c(C)c3)c2C)c(=O)c1C#N |
162,392,196 | CCC(O[Si](C)(C)CC(C)C)S[Si](C)(C)C |
21,709,853 | CC(C)(C)OC(=O)NCCNCC(=O)n1c(N)nc2nc(C(=O)OCc3ccccc3)[nH]c2c1=O |
137,639,252 | CCCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2ccccc21 |
159,453,167 | CC(C)Cc1ccc(CCc2ccc([C@@H]3O[C@@H]4C[C@H]5[C@@H]6CCC7=CC(=O)C=C[C@]7(C)[C@@]6(F)[C@@H](O)C[C@]5(C)[C@]4(C(=O)CO)O3)cn2)cc1 |
73,423,782 | CCC(=NNC(=O)c1ccncc1)c1ccc(OC)c(OC)c1 |
1,864,951 | CC[C@@H](C)c1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(Cl)c4)o3)C2=O)cc1 |
164,956,822 | C=C(C(=O)OC)C(F)(F)F.C=C(C)C(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.C=C(C)C(=O)OCc1c(F)c(F)c(F)c(F)c1F.C=C(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.C=C(F)C(=O)OC.C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.C=CC(=O)Oc1c(F)c(F)c(F)c(F)c1F.C=Cc1c(F)c(F)c(F)c(F)c1F |
87,276,375 | C=C(C)C(=O)OC(CC)(C[N+](C)(C)C)P(=O)([O-])O |
1,401,755 | O=C1CS[C@@H](c2ccc(Br)cc2)c2cnn(Cc3ccccc3)c2N1 |
124,699,391 | Cc1ccc([C@@H]2C[C@@H]2C(=O)N2CCC[C@H]2C(=O)O)s1 |
97,956,873 | CCCOc1ccc([C@@H]2C(=C(O)c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nc3ccc(OC)cc3s2)cc1OCC |
169,226,044 | COC(=O)C1CCC(C2CCC3(CC2)OCCO3)CC1 |
17,439,463 | O=C(CN1CC=C(c2ccccc2)CC1)Nc1ccccc1C(=O)Nc1ccc2c(c1)OCO2 |
124,566,044 | C[C@H](C[C@H](O)C(C)(C)N)C(C)(C)N |
155,774,849 | C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(F)cccc4CC(N)=O)c(F)cc23)[C@@H](C)C1 |
138,602,200 | O=C(O)c1cccc(-n2cc(CCCCOCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)nn2)c1 |
22,711,180 | C#Cc1ccc2[nH]c(S(=O)(=O)N3CCN(C(=O)c4nc5c(s4)CNC(C)C5)C(CCc4nn[nH]n4)C3)cc2c1 |
53,228,010 | COC(=O)c1cc(F)cc(-c2cc(C(=O)O)cc([N+](=O)[O-])c2)c1 |
135,298,414 | CCC(O)(C(=O)OCc1ccccc1)C1(C)CC1 |
44,556,180 | NC1(c2ccc(-c3nc4ccn5c(=O)[nH]nc5c4cc3-c3ccccc3)cc2)CC(F)(F)C1 |
6,541,457 | COC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@H](C(=O)OC)[C@@H]1c1ccccc1 |
20,942,582 | COc1ccc(Cl)cc1NC(=O)CSc1nc(-c2ccccc2F)nc2cc(=O)[nH]n12 |
139,372,383 | C/C(=N/NC(C)O)OC(C)C(C)C |
19,630,046 | CCN(CC)Cc1ccc(NC(=O)c2ccc(OCc3ccccc3)cc2)cc1 |
29,408,116 | CCn1c(SCC(=O)N[C@H](Cc2ccccc2)C(C)=O)nnc1-c1cccs1 |
125,892,962 | COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)c(OCc2ccccc2F)c1 |
50,840,652 | Cc1ccc(C)c(N2CCN(c3cnc4cc(S(=O)(=O)N5CCCCC5)ccc4n3)CC2)c1 |
4,601,106 | CCOc1ccc2c(c1)s/c(=N\C(=O)c1ccc(Cl)s1)n2CCOC |
236,878 | N/C(=N\c1ccccc1)NN/C(=N\c1ccccc1)Nc1ccccc1 |
140,575,809 | [C-]#[N+][N-]C#N |
23,112,479 | Cc1cc(Br)c(C(=O)C2CCN(C(=O)O)CC2)s1 |
12,097,496 | CCCCN(/C=N/c1nc(NC=O)nc2c1c(Br)nn2[C@H]1C[C@H](O)[C@@H](COC(c2ccccc2)(c2ccc(OC)cc2)c2ccc(OC)cc2)O1)CCCC |
95,178,816 | CC(C)(C)OC(=O)N[C@H]1CCCN(C(=O)c2cccc3c2OCCO3)C1 |
13,208,559 | C/C=C(\CCCC)C(=O)OC |
90,673,030 | CC1C[C@]23CCN(C)[C@H](Cc4ccccc42)[C@H]3O1 |
49,816,682 | COc1cccc(CNC(=O)Cn2c(-c3cccc(Cl)c3)nc(C)cc2=O)c1OC |
58,043,096 | FC(F)(F)c1cc(OC2CCC2)ccc1CN1CCCC1 |
147,007,650 | CO/N=C\[C@]1(c2ccc(F)cc2)ON=C2/C(=C/c3ccc(-n4cnc(C)c4)c(OC)c3)CCCN21 |
92,673,985 | COc1ccc(OC)c(NC(=O)Cc2cc(C)ccc2C)c1 |
145,496,013 | COC(=O)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1cccc(F)c1.[Hf] |
16,359,497 | Cc1ccc2nc(SCC(=O)N(Cc3ccco3)C3=CCCCC3)[nH]c2c1 |
163,926,729 | CCN1C(=O)C2(C)CC23CN(C)CN(CC(=O)NCNC)C3C1C |
2,738,204 | CC(=O)N1CCC(C(=O)Nc2nc3ccc(Cl)cc3s2)CC1 |
46,093,329 | CCOC(=O)c1cc(-c2ccc(N3CCN(C(=O)c4cccnc4SC)CC3)cc2)n(-c2cccc(F)c2)n1 |
44,333,559 | Nc1ncnc2nc(-c3ccc(N4CCC(CCOC5CCOCC5)CC4)nn3)cc(-c3cccc(Br)c3)c12 |
160,512,897 | Cc1cc(NC(=O)OC(C)(C)C)ccc1I.Cc1cc(NC(=O)OC(C)(C)C)ccc1Nc1ccnc(-c2cccnc2)n1.Nc1ccnc(-c2cccnc2)n1 |
58,802,308 | CCCN(CCC)C(=O)CC(=O)N[C@H](Cc1cc(F)cc(F)c1)[C@@H](O)CNCc1cccc(CC)c1 |
160,973,702 | C=C[C@H]1C[C@@]1(CC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CC/C=C/COc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.CC[C@H]1C[C@@]1(CC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCCOCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1.CC[C@H]1C[C@@]1(CC(=O)C1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CCCCO... |
56,720,984 | COc1ccc2[nH]c(=O)c(CN(C)CC3(C)COC3)cc2c1 |
92,872,168 | COc1cc(C(=O)N(CCN2CCCC[C@H]2C)CC(=O)N2CCNCC2)cc(OC)c1OC |
142,127,365 | CCC(C)/C=C(\C)N.CCCCCN(Cc1ccccc1)Cc1ccccc1N |
126,138,093 | C=CCN1C(=O)N/C(=C/c2cc(I)c(OCC(=O)OC)c(OCC)c2)C1=O |
11,129,451 | CCOC(=O)CC1(O)CCc2c(F)cc(Cl)cc21 |
83,278,545 | O=C(C1CCCC1)N1CCN(c2nnc3c(Cl)cccn23)CC1 |
87,413,784 | Cc1ncc(O[C@@]2(C3C=CC=CC3)C[C@H]2C(=O)Nc2cccc(Cl)n2)c(C)n1 |
57,411,816 | O=C(O)CCCCc1nc2cc(C(=O)NC3Cc4ccccc4C3)ccc2nc1-c1ccc(F)cc1 |
143,712,321 | CC.Cc1cc(NCCCN(C)C)cc(C(F)(F)F)c1 |
11,094,742 | C=C(C)COC(=O)OCC |
52,719,518 | O=C(Nc1cc(-c2cccs2)[nH]n1)C1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 |
142,742,863 | COCCn1ncc(Nc2ncc3c(n2)-c2c(C)cc(Cl)n2CC3)c1OC |
145,280,135 | CCOC(=O)C1CC=C(/C(C)=C/CC2(C)C(CC)CCC3(C)C4CCC5(C(=O)O)CC(=O)C(C(C)C)=C5C4CCC23)CC1 |
125,703,475 | CCOc1cc(/C=C2\C(=O)NC(=O)N(C3CCCC3)C2=O)ccc1OCc1ccc(Br)cc1 |
118,249,641 | Cc1ccc(N2C(=O)CC[C@@H]2[C@@H](O)C(F)(F)F)c(C#N)c1Cl |
164,597,880 | Cc1ccc(C(OCCN2CCN(CCCC3=CCCC=C3)CC2)c2ccccc2)cc1 |
21,030,744 | CCCCCCCCCCCCCCCCOc1nc2sc(C(=O)OCc3ccccc3)c(C)c2c(=O)o1 |
118,428,739 | C[C@@H](O)[C@H](N)C(=O)Nc1ccccc1NC(=O)CCCCCC(=O)Nc1ccccc1 |
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