CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
167,658,447 | CC(Sc1nncn1C)c1cccc(CC(=O)c2ccc3ccncc3c2)c1 |
129,609,034 | Nc1nc(CCC(=O)N[C@@H]2CCCN(Cc3cccs3)C2)cs1 |
39,355,705 | CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](SC(C)=O)[C@H]1NC(C)=O |
86,723,995 | COC[C@H]1CN(C(=O)OC(C)(C)C)[C@H](C)CN1CC(=O)N1CC(C)(C)c2cnc(Cl)cc21 |
171,082,682 | CC(=O)NCCOC1CCN(N)CC1.CCC |
69,797,244 | Cc1cccnc1Oc1ccc(CC[C@H](O)NCC(O)COc2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)cc1 |
45,720,448 | CCOC(=O)Cc1csc(SCC(=O)Nc2nc(-c3ccc(C)c(C)c3)cs2)n1 |
90,184,643 | Cc1ccc(C[C@H](N)C(=O)N2CCN3C(Nc4ccc(Cl)cc4)=CN(c4ccc(F)cc4)C3C2)cc1 |
4,554,867 | COc1ccc2cc(-c3csc(Nc4ccc(F)cc4)n3)c(=O)oc2c1 |
137,357,591 | CCCC1(N2C(=O)C(O)(CC(=O)c3cccc(C)c3)c3ccccc32)CNc2ccc(Cl)cc21 |
87,341,425 | C[C@@H](NC(=O)c1ccc(OCC(F)(F)F)cn1)c1ccc(OCC(F)(F)F)cn1 |
129,565,400 | O=C(c1ccc(Br)o1)N1CC[C@@H](c2ccc3c(c2)CCO3)C1 |
23,150,814 | c1ccc2cc(N(c3ccc4ccccc4c3)c3ccc4ccccc4c3)ccc2c1 |
57,228,985 | OCc1ccc2c(Oc3cccc(O)c3)cccc2c1 |
21,039,825 | C#CC#CC#CC#CC#CC#COC(=O)CCS |
118,135,736 | c1ccc(N(c2ccc3ccccc3c2)c2cc3c(s2)c2cc4c(cc2n3-c2ccccc2)c2sc(N(c3ccccc3)c3ccc5ccccc5c3)cc2n4-c2ccccc2)cc1 |
159,243,713 | C=N/C=C(/Cl)c1ccc(S(=O)(=O)c2ccccc2)cc1CCl.C=N/C=C(/Cl)c1ccc(Sc2ccccc2)cc1CCl |
161,936,443 | CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(OC)cc1C)CC2 |
139,667,753 | COCC[S+]([O-])c1ccc2c(c1)c(=O)oc(=O)n2C |
53,739,443 | COC(Cn1c(SC=CC2=C(C(=O)OC(c3ccccc3)c3ccccc3)N3C(=O)C(NC(=O)C(=NOC4(C(=O)OC(C)(C)C)CCC4)c4csc(NC(c5ccccc5)(c5ccccc5)c5ccccc5)n4)C3[S+]([O-])C2)n[nH]c(=O)c1=O)OC |
71,207,063 | C[C@@H]1CC2(C)CC3(CCC(O2)C2=CC[C@]4(C)C(O)CCC4C21)OCCO3 |
100,778,341 | CCCCOc1ncc(NC(=O)C2(OCCC)CCCCC2)cc1C |
10,314,963 | CC(C)CCNCc1ccc(Oc2ccc(C(N)=O)s2)c(F)c1 |
859,580 | COC(=O)CSc1nnc(-c2cc(C)cc(C)c2)o1 |
157,770,373 | CCOC(=O)c1cn(Cc2ccc(N3CC4(CC4)C3)nc2C(=O)OCC)cn1.CCOC(=O)c1cn(Cc2ccc(N3CC4(CC4)C3)nc2CO)cn1 |
35,397,520 | COc1ccc(C(=O)Nc2cc3c(cc2Sc2ccccc2)n(C)c(=O)n3C)cc1 |
135,367,210 | CCOc1cc(OCC)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1 |
100,252,931 | CCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1F)C(=O)CCc1ccc2c(c1)OCO2 |
148,633,542 | O=C(NCc1ccccc1Oc1ccc(Cl)cc1Br)c1nccnc1C(F)(F)F |
20,871,519 | NCc1ccc(C(=O)NCCN(CP(=O)(O)O)CP(=O)(O)O)cc1 |
129,552,437 | Cc1noc(C)c1C(=O)N1CCO[C@@]2(C1)C(=O)N(CCN(C)C)C[C@@H]2c1ccccc1 |
52,843,043 | CC(=O)c1c[nH]c(C(=O)N2CCCN(C(=O)OCC(C)C)CC2)c1 |
134,139,083 | CCCCCC(=O)c1c(O)cc(O)c([C@@H](CC(C)C)C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)c1O |
25,749,495 | O=C(O)c1csc(S(=O)(=O)Nc2ccccc2Cc2ccccc2)c1 |
15,326,269 | O=C1CC(c2c[nH]c3ccc(Br)cc23)C(=O)N1Cc1ccccc1 |
145,612,144 | CC.O=C(O)c1ccc(-c2cc(F)c3ncc(C(F)c4ccc5ncccc5c4)n3c2)cc1F |
38,814,814 | Cc1ccc([N+](=O)[O-])c(OCCC(=O)NCc2ccc(F)c(C)c2)c1 |
149,129,076 | Nc1cnccc1N1CCC[C@H](CC(=O)OCc2ccccc2)C1 |
170,427,066 | FC(F)CNc1cc(Cl)c(Cl)c2[nH]cc(-c3cn[nH]c3)c12 |
168,991,011 | CCOC(=O)c1cnc2cc(Br)ccc2c1Nc1cc(OC2CCOCC2)cc(C(=O)O)c1 |
12,022,272 | Brc1cccc(C#Cc2cccc(Br)c2)c1 |
87,659,717 | O=C1CC(c2ccc(O[N+](=O)[O-])cc2)Oc2cc(O[N+](=O)[O-])cc(O[N+](=O)[O-])c21 |
33,571,594 | CN(Cc1cccc(C#N)c1)[C@H](C(N)=O)c1ccccc1 |
46,277,273 | CCN1CCN(CCNC(=O)c2cccc(-n3c(C)nc4cccnc43)c2)CC1 |
125,732,757 | Cc1ccc(-n2nc(C(=O)Nc3cccc(C(F)(F)F)c3)cc2-c2ccc3ccccc3c2)cc1 |
56,644,768 | NC1(c2ccc(-c3nn4c(-c5ccc(F)c(CO)c5)cnc4cc3-c3ccccc3)cc2)CCC1 |
129,440,204 | N#C[C@@H]1[C@H](c2ccccc2)[C@@](C#N)(C(=O)c2ccccc2)[C@H]2C=Cc3ccccc3N12 |
129,369,480 | O=C(NCc1cscn1)N1CCO[C@@H](c2ccc(F)c(Cl)c2)C1 |
89,378,591 | CC[C@H](C)C(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)OCC(C)(C)CC/C=C\c1cccc3c1CN(C3)C(=O)O2)C(=O)NSC1CC1 |
153,744,511 | CNCC(=O)CS(=O)(=O)Nc1ccccc1 |
169,661,994 | CCN(C(C)C)C1CCC[C@@H]1Oc1ccc2c(c1)CN(C1CCC(=O)NC1=O)C2=O |
143,455,591 | CC.CC1=C(C(F)(F)F)N2C(=NC1)[C@H](CC(=O)OC(C)C)N(C)Cc1cc(Cl)cc(C3CC3)c12.COc1ccccc1OC |
69,357,978 | CCn1ccc2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC(C)(C)c3cccc(C(F)(F)F)c3)cc21 |
86,591,146 | CN1C(=O)CN2c3c(cc(-c4ccc(Cl)cc4Cl)cc31)[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@@H]12 |
129,257,345 | C=CC1c2ccc(SCCOC)cc2CN1C=C |
134,599,371 | c1ccc(-c2c3ccccc3c(-c3cc4ccc(-c5ccc(-c6ncccn6)cc5)nc4c4ncccc34)c3ccccc23)cc1 |
18,341,322 | COC[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)OC(C)(C)C |
20,733,327 | Cc1ccc(C(=O)O)c(COOc2ccc(Cc3ccc(OC(=O)c4cc(C)ccc4C(=O)O)cc3)cc2)c1 |
142,405,403 | C[C@@H]1Cc2c([nH]c3ccccc23)C(c2c(F)c(F)cc(OCCNCCCF)c2F)N1CC(F)(F)F |
21,959,300 | Oc1ccc2c(c1)OC(c1ccc(OCCN3CCCCC3)cc1)C1=C2CCCOc2cc(O)ccc21 |
77,583,034 | CCOC(=O)C1CCC(=O)N1c1ccc2cc(-c3ccnc(NCCCN4CCN(C)CC4)n3)sc2c1 |
49,855,019 | COc1ccc(N2CC(Cc3ccc(N(C)C)cc3)(OC)c3ccccc32)cc1 |
40,093,793 | O=C(Nc1ncccn1)[C@H]1COc2ccccc2C1 |
145,264,417 | CC(=O)O/N=C(/C)c1ccc(N(/C2=C/C=C(C)\C(C(/C)=N/OC(C)=O)=C/c3cc(C#N)ccc32)c2ccccc2)cc1 |
158,756,108 | COc1cc(C=O)c(C(C)Cc2ccccc2)cc1OC.COc1ncc(C(O)c2cc(OC)c(OC)cc2C(C)Cc2ccccc2)c(OC)n1 |
9,067,733 | O=C(CCC(=O)OCC(=O)Nc1ccccc1Cl)NNC(=O)c1ccccc1 |
90,099,468 | O=C(Cc1ccccc1)Nc1cc(-c2nc(NC3CCNC3)c3ccncc3n2)ccn1 |
71,214,132 | C1=C[C@H](c2ccc3cc(-c4ccc5cc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)ccc5c4)ccc3c2)CC=C1n1c2ccccc2c2ccccc21 |
170,087,763 | CC(C)(C)OC(=O)NC1(c2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5cccc(N6CCPCC6)c5)nc43)cc2)CCC1 |
118,792,968 | Cc1nn(-c2ccccc2)c(C)c1CN1CC[C@@H](Nc2ncccn2)[C@H](O)C1 |
158,876,724 | CC[C@@]1(C)C[C@@H](OC(=O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C=O)[C@@H]1O.CC[C@@]1(C)C[C@@H](OC(=O)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@]2(C)C3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](CO)[C@@H]1O.S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S=S |
168,244,351 | C=CC(=O)Nc1cc(Nc2nc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)ccc1N1CCN(C2CCN(c3cccc(C(F)(F)F)n3)CC2)C[C@@H]1C |
93,613,502 | C[C@H]1CN(Cc2ccc(CNC(=O)c3cccnc3)cc2)C[C@H](C)O1 |
122,184,233 | CCCN(Cc1cnc(Nc2ccc(C)nc2)c(Cl)c1)C(=O)c1nccs1 |
124,045,658 | CCN1C(=O)CCN(C(=O)c2cccnc2C)CC12CCOCC2 |
159,520,451 | CNC(=O)N(C)c1ccc2c(c1)N(Cc1[nH]cnc1Br)CCO2.CNC(=O)N(C)c1ccc2c(c1)NCCO2.[B][B]B([B])B(B([B])[B])B(B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B])B(B(B([B])[B])B([B])[B])B(B([B])[B])B([B])[B] |
153,726,163 | NC(=O)c1conc1Cc1ccc(OC(F)(F)F)cc1 |
148,686,717 | C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1cc(F)cc(F)c1 |
126,714,677 | CCCCOCCOc1cc(Cl)ccc1C(Br)C(=O)c1c[nH]c2c(C)c(Cl)ccc12 |
7,250,002 | Fc1ccc(-n2c(Cc3ccccc3)nnc2SCc2cccc(Cl)c2)cc1 |
165,403,335 | O=C1CCC(N2Cc3cc(-c4cc(CCl)c(C(F)(F)F)cn4)ccc3C2=O)C(=O)N1 |
97,120,372 | N#CC1(C(=O)N2CC[C@H](Cc3cccc(C(N)=O)c3)C2)CCOCC1 |
60,006,758 | CS(=O)(=O)N[C@H]1c2ccccc2CC1N |
58,079,442 | CC(C)(C)OC(=O)c1cc(C(=O)O)ccc1N |
59,559,809 | Cc1ccc(-c2nc([C@H](CC(=O)NCc3ccccn3)NC(=O)/C=C/c3cc(Cl)ccc3-n3cnnn3)[nH]c2Cl)cc1 |
163,396,730 | O=C(O)c1cnn(C2CCCN(c3cc(Cl)ccc3-c3ccc(N4CCN(CCC(F)(F)F)CC4)cc3)C2)c1C(F)F |
167,699,195 | COc1cc2nccc(Oc3ccc(CC(=O)c4ccc(C)n(-c5ccc(F)cc5C)c4=O)cc3)c2nc1OC |
35,436,200 | Cc1ccc(OCCC(=O)Nc2ccccc2)cc1 |
163,268,199 | C[C@H]1CC(=O)NC(=O)[C@H]1N1C(=O)c2ccccc2C1=O |
12,763,660 | CCOC(=O)/C(C)=C/c1cccc([N+](=O)[O-])c1 |
22,512,552 | CC1=C(c2ccccc2)S(=O)(=O)N=C1Nc1cc(F)ccc1F |
155,425,216 | NC1CCN(S(=O)(=O)c2cccc3c(=O)n(COC(=O)c4ccoc4)ccc23)C1 |
10,537,737 | CC(C)=CCC/C(C)=C/CNC1CCCCC1 |
160,102,519 | Cc1ccc2sc(C3CCCC3)nc2c1-c1n(C)c2ccccc2[n+]1C |
157,262,083 | C.C.C=C(C)[C@H]1C(=O)c2c3c(cc4c5c(n1c24)[C@@]1(C)C(CC[C@H]2[C@](C)(/C=C/C=C/NC(C)=O)[C@@H](O)CC[C@@]21C)C5)C1=CC(C)(C)OC(C)(C)C1[C@@H]3O.CC(=O)N/C=C/C=C/C(C)C.CC(C)/C=C/C=C/C(=O)N=[N+]=[N-].CC(C)/C=C/C=C/C(=O)O.CC(C)/C=C/C=C/N=C=O |
141,232,672 | CCO/[P+]([O-])=C/CC(CC(COC(=O)Nc1cc(-c2ccccc2)on1)N(NCc1cccc(F)c1F)C(C)=O)OP(=O)(OCC)OCC |
164,164,812 | C/C=C1\CC(C)[C@@H](N)C12CCN(C(C)C)CC2.C/C=C1\CC[C@@H](N)C12CCN(C(C)C)CC2.C=C1CC(C)[C@@H](N)C12CCN(C(C)C)CC2.C=C1CC[C@@H](N)C12CCN(C(C)C)CC2.CC(C)N1CCC2(CC1)CC(F)(F)C[C@H]2N.CC(C)N1CCC2(CC1)CC(F)C[C@H]2N.CC(C)N1CCC2(CC1)CCC(F)(F)[C@H]2N.CC(C)N1CCC2(CC1)COC(F)[C@H]2N.CC(C)N1CCC2(CC1)COC[C@H]2N.CC(C)N1CCC2(CC1)CO[C@@H](C)... |
144,142,062 | NC(=O)[C@H](CCC(=O)O)NC(=O)C(CC(=O)O)B1N=C(c2ccc(-c3ccccc3)cc2)C=C2CCC(=O)N12 |
53,801,603 | CCN(CC)CC/N=C(\NC#N)Nc1ccc(C#N)cc1 |
159,975,393 | C.C.PC=Cc1nc2ccccc2[nH]1.PCCc1nc2ccccc2[nH]1 |
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