CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
16,734,709 | CC(=O)OC1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C)c4[nH]c(=O)oc4c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1 |
144,548,350 | C1=Cc2cc3ccccc3n2CO1 |
68,096,867 | CNC[C@@H](Nc1c(CO)cnc2c(C(N)=O)cccc12)c1ccc(OC)c(OC)c1 |
141,891,387 | C=C(C)C(=O)OCCCCCCOc1ccc(C(=O)OCc2ccc(OC)cc2)cc1 |
160,922,865 | CC1=CC(CC(F)(F)F)C(C)=N1 |
146,539,634 | C[C@H]1C(=O)C(C#N)=C[C@@]2(C)c3nc(-c4cc(F)cc5ncccc45)nc(-c4ccccc4F)c3CC[C@H]12 |
128,966,523 | COCCn1cc([C@H]2[C@H](CNC(=O)CC(C)C)CC(=O)N2C(C)(C)C)cn1 |
88,546,129 | CCO[Si](CCCNC(N)=O)(OCC)OCC.CO[Si](CCCNC(N)=O)(OC)OC |
88,905,847 | C1=CC2Oc3ccc(-c4ccccc4-c4ccc(-c5cnc6c7ccccc7c7ccccc7c6n5)cc4)cc3C2C=C1 |
44,276,178 | Cc1cn(C2CC=C(P(=O)(O)O)OC2CO)c(=O)[nH]c1=O |
11,947,449 | CC(C)(C)OC(=O)N1[C@@H]2ON(C(=O)OCc3ccccc3)[C@@H]([C@H]3OC(C)(C)O[C@H]32)[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N21 |
153,503,212 | COc1cc(C)c(OP(Oc2c(C)cc(C)cc2C)Oc2c(C)cc(C)cc2C)c(-c2c(C)c(C)cc(C)c2OP(Oc2c(C)cc(C)cc2C)Oc2c(C)cc(C)cc2C)c1C |
155,438,933 | C[C@@H]1CN(c2ccncc2F)CCN1C(=O)O |
59,838,205 | [H]/P=N/C(C(=O)OC)c1cccc(O)c1 |
22,759,788 | CCCCCCCCCC1CCC2(CC1)OCC(C)(C)N2O |
129,396,290 | O=C(c1cccc(Cl)c1)[C@@H](c1ccccc1)c1ccccn1 |
121,471,322 | CC(C)(C)N(C(=O)O)[C@H](Cc1ccc(Cl)cc1)c1nc2ccccc2[nH]1 |
54,583,162 | CNCc1cn(CCNC(C)=O)c2nc(OC)ccc12 |
161,546,854 | COC(=O)c1cccc(N=O)c1.COC(=O)c1cccc(NC(=O)N(CCC(c2ccccc2)c2ccccc2)Cc2ccccc2)c1.NCCC(c1ccccc1)c1ccccc1.O=Cc1ccccc1.c1ccc(CNCCC(c2ccccc2)c2ccccc2)cc1 |
89,665,750 | C[C@H](c1ccc(Cl)cc1F)n1nnc2ccc(N3CCN(C(=O)[C@H]4CCCN4)CC3)cc21 |
157,760,147 | CCOC(=O)NCCNC(=O)CONC(=O)OC(C)(C)C.COC(=O)NCCNC(=O)CON |
161,594,085 | CCOCCOCC(=O)CCCC[N+](C)(C)C/C=C/C[N+](C)(C)CCCNC(=O)COCCOCC |
59,539,809 | CCc1ccc(Cc2ccc(/C=C/C(=O)OC)cc2)cc1 |
159,273,189 | Cc1ccc(C(=O)Cc2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2=O)nc(N2CCOCC2)n1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2)ncn1.Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cc(N2CCOCC2=O)nc(N2CCOCC2)n1.Cc1ccc(NC(=O)c2ccnc(C(C)(C)C#N)c2)cc1-c1cc(N2CCOCC2)ncn1 |
161,037,660 | CC(=O)OCC1CC2C=CC1O2.CC(C)(C)C(=O)OCC1CC2C=CC1O2.CCOCC1CC2C=CC1O2.COC(=O)OCC1CC2C=CC1O2.COCC1CC2C=CC1O2.FC(F)(F)OCC1CC2C=CC1O2.O=C(OCC1CC2C=CC1O2)C1CCCCC1 |
168,385,810 | c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5cccc6sc7ccccc7c56)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3Oc3cc(N(c5ccccc5)c5ccccc5)cc(c32)N4c2cccc3sc4ccccc4c23)cc1.c1ccc(-c2cccc(-c3ccccc3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6cccc7sc8ccccc8c67)cc2c53)B2c3ccccc3Oc3cc(N(c5ccccc5)c5ccccc5)cc(c32)N4c2... |
129,101,234 | COCCO[C@@H](Cn1c(=O)n([C@]2(C)CCC(=O)N(C)C2)c(=O)c2c(C)c(-n3nccn3)sc21)c1cc(F)ccc1OC |
25,953,935 | C[C@H](Oc1ccc(Cl)cc1Cc1ccccc1)C(=O)Nc1ccc(C(N)=O)cc1 |
170,037,709 | CC(C)C1=NSC(C)(C)C(C(C)C)=C1C(C)C |
122,608,586 | C=C(C)C(=O)OCC(CNNCCS)ON |
71,228,242 | CCOC(=O)c1nnc(-c2cccc(OC(F)(F)F)c2)nc1Oc1ccc(F)cc1 |
71,017,284 | Cc1ccc2c(c1)C(=O)c1ccccc1C2=C1CC1 |
70,876,157 | O=C(NCCN1CCN(C2=CC=CC2)CC1)c1cnc2c(c1)N(Cc1ccccc1Cl)C(=O)Cc1ccccc1-2 |
49,672,705 | COc1ccc(-c2cnc(SCC(=O)N3CCc4ccccc43)n2-c2ccc(OC(F)(F)F)cc2)cc1 |
159,917,476 | CC(C)(c1c(O)c(Cl)cc(Cl)c1O)c1c(O)c(Cl)cc(Cl)c1O.CC(C)(c1ccc(O)cc1)c1ccc(O)cc1 |
161,308,053 | CC1(C)c2ccccc2-c2ccc(-n3c4ccccc4c4cc5c(cc43)sc3c5ccc4c5ccccc5n(-c5cc(-c6cccnc6)cc(-c6cccnc6)c5)c43)cc21.c1ccc(-c2cc(-c3ccc(-c4ccc(-n5c6ccccc6c6ccc7c8cc9c%10ccccc%10n(-c%10ccccc%10)c9cc8sc7c65)cc4)cc3)nc(-c3ccccc3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)cc(-n3c4ccccc4c4cc5c(cc43)sc3c5ccc4c5ccccc5n(-c5cnc(-c6ccccc6)nc5-c5ccccc5)c43... |
17,786,722 | Nc1c(O)c(F)c(Oc2c(F)c(F)nc(Oc3ccc(C(=O)O)cc3)c2F)c(F)c1F.Nc1cccc(C(=O)O)c1O |
67,896,654 | C[C@H]1OC(=O)[C@H](C)[C@@H](NC(=O)OCc2ccccc2)[C@@H]1C(=O)O |
145,220,070 | CCn1c(N)nc2c(-c3ccc(S(=O)(=O)C4CNC4)c([S+](N)[O-])c3/C(N)=N/NN)cccc21 |
159,322,279 | CC(C)C(C(C)C)N(C)C.CC(C)C(C(C)C)S(C)(=O)=O.CC(C)C(C(C)C)[S+](C)[O-].CC(C)[C@@H](C(C)(C)C)S(C)(=O)=O.CC(C)[C@@H](C(C)(C)O)S(C)(=O)=O.CC(C)[C@H]([S+](C)[O-])C(C)(C)C.CC(C)[C@H]([S+](C)[O-])C(C)(C)O.CCS(=O)(=O)C(C(C)C)C(C)C.CCS(=O)(=O)[C@@H](C(C)C)C(C)(C)C.CCS(=O)(=O)[C@@H](C(C)C)C(C)(C)O.CCSC(C(C)C)C(C)C.CCS[C@@H](C(C)C)... |
16,291,073 | O=C(N[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1)c1ccc(S(=O)(=O)C(F)F)cc1 |
142,199,699 | CC1CC2CC(C)C3(OOC4(CCC5(CC4)OC(=O)c4ccccc45)O3)C(C1)C2 |
58,325,970 | CC(C)NCc1cn(C(C)C)nn1 |
711,731 | O=C(Nc1ccc2nn(-c3cccc(Cl)c3)nc2c1)c1ccco1 |
17,977,885 | O=Cc1ccc(OCCN=C=S)cc1 |
167,037,093 | C=CC(=O)N1CC2(CCN(c3nc4c(c(-c5c(C)ccc6[nH]ncc56)c3C(F)F)COC(C)(C)C4)C2)C1 |
161,704,770 | CC(C)(C)c1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(C(C)(C)C)cc3)C2=O)cc1.CC(C)c1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\c3ccc(C(C)C)cc3)C2=O)cc1.CCN1C/C(=C\c2ccc(C(C)C)cc2)C(=O)/C(=C/c2ccc(C(C)C)cc2)C1.CCN1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(Cl)cc2)C1.CCN1C/C(=C\c2ccc(C)cc2)C(=O)/C(=C/c2ccc(F)cc2)C1.CCc1ccc(/C=C2\CN(Cc3ccccc3)C/C(=C\... |
140,502,600 | CC1(C)[C@@H]2CCC1(C)[C@@H]1OC(c3ccccc3P(c3ccccc3)c3ccccc3)=N[C@H]21 |
54,063,980 | [H]/N=N/c1cccc(-c2ccc(O)c(F)c2F)c1 |
140,320,435 | CCCCOc1ccc(OC(C)CCCCl)c2cc(C)ccc12 |
58,159,199 | CCOC(=O)/C(=C\c1ccc(/C=C(\C(=O)OCC)S(=O)(=O)c2ccccc2)cc1)S(=O)(=O)c1ccccc1 |
66,863,354 | CCCCCCCCCCC(=O)OCCN1CCOCC1 |
142,564,192 | CC(N)c1nc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)nn1-c1ncccn1 |
68,544,197 | CCOC(=O)COc1c(C(=O)OC)sc2c1sc1cc(NC(=O)OCC3CCCCC3)ccc12 |
132,225,936 | CCCC1(OCCN(CCC(=O)O)C(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCCCN3C(=O)C=CC3=O)C(C)C)cc2)CC2(C)CCCC(Cn3ncc(-c4ccc(-c5cnc6cccc(C(=O)Nc7nc8ccccc8s7)c6c5)nc4C(=O)O)c3C)(C2)C1 |
45,503,556 | Cc1ccc(-n2cnc3cc(C(=O)Nc4nc(C)c(C(=O)N(C)C)s4)ccc32)c(C)c1 |
143,699,387 | CCN(C(=O)Oc1cccc(CO[N+](=O)[O-])c1)[C@H]1CN(C)S(=O)(=O)c2sc(SN)cc21 |
71,348,420 | O=C(Oc1c(F)c(F)c(F)c(F)c1F)c1ccccc1Cl |
24,956,841 | CC(=O)c1s/c(=N/c2ccc(OC(F)(F)F)cc2)n(C)c1C |
27,713,539 | COc1ccc(OCCC(=O)OCc2nnnn2-c2ccccc2)cc1 |
110,135,815 | Cc1[nH]c2ccc(C(=O)N3CC[C@H]4OCC(=O)N(C)[C@H]4C3)cc2c1C |
159,935,143 | c1ccc(-c2ccc(-c3c4ccccc4c(-c4cc5oc6ccc7ccccc7c6c5c5ccccc45)c4ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5ccccc5)c5ccccc45)c4ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5c(c4)oc4cc6ccccc6cc45)c4ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5ccc6ccccc6c5)c4)c4ccccc34)cc2)cc1.c1ccc(-c2ccc(-c3ccc(-c4c5ccc... |
153,558,115 | CN.CNC1CCC(N)CC1.[H]/N=C/c1ccc2cc(C=O)n(CCS(=O)(=O)c3cccc4ccccc34)c2c1 |
53,074,875 | CCCNC(=O)C1CCN(S(=O)(=O)c2cc(C(=O)N(C)C)cs2)CC1 |
58,496,646 | O=C(CCc1ccccc1C(=O)N1CCOCC1)c1cccc2c(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cccc12 |
118,251,560 | CON(C)C(C=O)NC(=O)c1ccccc1C(F)(F)F |
78,426,700 | CCc1c(-c2nc(C)no2)nc2c(C#N)c[nH]n2c1=O |
164,760,469 | Cc1ccc(-c2c(C)ccc3c2oc2cc(-c4ccc(C5CCCCC5)cc4)ccc23)[n+](C)c1 |
122,668,847 | NCC(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1 |
68,726,225 | C[C@@H](CN)N(C)C(=O)c1ccccc1-c1ccccc1 |
136,072,902 | CCCc1nc(C)c2c(=O)[nH]c(-c3cc(CN[C@@H](C)C(=O)N(C)C)ccc3OCC)nn12 |
163,229,765 | FC(F)(F)c1cc(NC2CCCCC2)c2ccccc2n1 |
156,190,198 | CCN(CCN(C)C)C(=O)[C@H]1CN[C@H](C)CN1C |
2,802,712 | CCc1ccc2nc3c(cc2c1)c(=O)n(-c1ccccc1)c1c3c(=O)n(C)c(=O)n1C |
162,204,062 | CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4ccc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc4)cc3)c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc21.c1ccc(-c2ccccc2N(c2ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)cc3)cc2)c2ccc(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)cc5)c5ccc... |
97,504,507 | CNC(=O)C[C@@H]1CC2(CCN(C(=O)c3cccs3)CC2)c2ccccc21 |
3,709,301 | O=C(N(c1ccccc1)c1ccccc1)n1cnc2c(=O)[nH]c(=O)[nH]c21 |
33,970,430 | COc1ccc(CCNc2oc(C)nc2C#N)cc1OC |
2,087,590 | C[C@H](OC(=O)CCc1nc2ccccc2s1)C(=O)Nc1ccccc1 |
11,817,393 | O=C(Cc1cc(O)cc(O)c1)c1ccc(O)cc1 |
135,873,989 | CCCN(CCC)C(=S)N/N=C1\CC(c2ccc(O)cc2)Oc2cc(O)ccc21 |
137,542,820 | COc1cccc(C)c1C1(C(=O)NS(=O)(=O)c2cccc3nc(C)ccc23)CC1 |
144,552,591 | CC.CC(F)(C(F)(F)F)C(F)(F)F |
122,362,732 | COc1ccc(C2=C(C#N)C(=O)NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)c(F)c1 |
124,522,606 | COC(=O)[C@H]1C[C@H](Oc2ccc(C)cn2)CN1C(=O)OC(C)(C)C |
8,007,789 | C=CCSc1nc2ccccc2c(=O)n1-c1ccccc1F |
44,323,124 | CC(C)CC(=O)Oc1ccc(C[C@@H](C)[C@@H](C)Cc2ccc(OC(=O)CC(C)C)c(OC(=O)CC(C)C)c2)cc1OC(=O)CC(C)C |
87,906,436 | C=C=C(C1CCCCS1)C1CCCCS1 |
100,584,017 | CSc1ccc(S(=O)(=O)N[C@H](C)c2ccc(C)c(C)c2)cc1NC(=O)C(C)C |
19,824,330 | CC1CCC(N)CC1C |
67,979,418 | COCCCOc1cc(C[C@@H](C[C@@H]([C@@H]2C[C@@H](C(C)C)C(=O)O2)N(C(=O)O)C(C)(C)C)C(C)C)ccc1OC |
87,302,162 | CN(C)[C@@H]1CCN(c2ccc(N(C=O)Cc3cccnc3)c(NCCc3cccc(F)c3)n2)C1 |
165,372,235 | CC(C)(C)c1cncc(COCCF)c1 |
88,716,105 | [H]/N=C(\SSNC(C)C)C(OC(=O)NC)P(C)(=S)OC(C)C |
97,395,624 | CN(C)CCN1CC[C@]2(CCCN(Cc3nccn3C)C2)C1=O |
159,582,960 | O=C1COc2c(CCCCCN(C(=O)CCNCCc3cccc(Cl)c3)C3CCCCC3)ccc(O)c2N1 |
163,645,718 | Nc1ccc(N2CCN(Cc3cccc(F)c3)CC2c2ccc(Cl)cc2)c(O)c1 |
40,841,747 | CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)COc2ccc(Cl)cc2Cl)cc1 |
20,811,573 | CC(C)c1cnc2c(c1)OCCN2 |
167,509,300 | NC(=O)C(N)CCO.[V] |
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