CID int64 445 171M | canonical_smiles stringlengths 5 1.4k |
|---|---|
97,051,720 | C[C@H](CCCO)NS(=O)(=O)c1ccccc1 |
148,969,521 | [H]/N=C/c1c(/C=C\I)oc2ncccc12 |
144,579,646 | c1ccc2[nH]ncc2c1.c1ccc2cnccc2c1.c1ccc2ncccc2c1 |
95,323,038 | CC(C)[C@H](CNCc1cn(C)nc1-c1cccnc1)Nc1ccccc1 |
70,764,380 | CN(Cc1n[nH]c2c1CCC2)C(=O)c1cccc(CCC(C)(C)O)c1 |
144,128,289 | CC(=O)N=C1CCC(Nc2cc(-c3ccc(F)c(NCC45CCOCC4CC5)n3)c(Cl)cn2)CC1 |
68,037,899 | c1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5cccc(-c6ccccc6)c5)cc4)c4cccc(-c5ccc6oc7ccc8ccccc8c7c6c5)c4)cc3)c2)cc1 |
166,514,505 | CN(C1CCNCC1)C1CCN(C(=O)OC(C)(C)C)C(Cc2ccccc2)C1 |
137,475,612 | CCOC(=O)CNCc1ccc(-c2ccc(O)c3c2C[C@@H]2C[C@@H]4[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]4(O)C(=O)C2=C3O)c2ccccc12 |
87,800,798 | COc1cc2c(cc1OC)C(C1CCN(C(=O)OC(C)(C)C)CC1)N(C=O)CC2 |
4,378,619 | C=Cc1ccc(CC(C)(COCCO)COCCO)cc1 |
7,220,318 | CCc1ccccc1N1C[C@H](C(=O)Nc2cc(Cl)ccc2OC)CC1=O |
160,571,077 | NC(N)=O.Nc1cccc(C2=C(O)CNC2=O)c1 |
137,110,338 | COc1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCCCC6)cncc5[nH]4)c3n2)c1 |
72,892,692 | c1cn(-c2ccc(CN3C[C@@H]4CC[C@H](C3)N(CC3CC3)C4)cc2)cn1 |
56,825,255 | Cc1nn(-c2ccccc2)c(C)c1CNS(=O)(=O)C1CCOCC1 |
92,697,206 | O=C(NC[C@@H]1CCCO1)c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)/C(=C/c1ccccc1)S2 |
2,357,338 | CCN(CC)S(=O)(=O)c1ccc(/C=C/C(=O)OCC(=O)NCc2ccco2)cc1 |
44,566,870 | C#CC(O)/C=C/CCCCCCCCC/C=C\C#CCCCCCCCCCC#CC#CC#CCO |
92,228,258 | Cc1ccc(NC[C@]2(N=Cc3ccccc3)O[C@@H](CO)[C@@H](O)[C@H]2O)cc1 |
85,732,971 | Cc1ccc(C(=O)N2C(=S)SCC2C)s1 |
50,763,227 | CNC(=O)Cc1ccc(-n2c(=O)c3ccccc3n(CC(=O)Nc3cccc(OC)c3)c2=O)cc1 |
2,387,063 | O=C1c2ccccc2C(=O)N1c1ccc(-n2nncc2-c2ccc(Br)cc2)cc1 |
75,518,265 | CNC(=O)c1cccc(C(=O)OCc2cncs2)c1 |
22,617,261 | CC(C)N1C(=O)c2ccccc2N(C#N)S1(=O)=O |
2,948,902 | CNCCCCOc1ccc2ccccc2c1 |
118,948,684 | O=C1OCCN1c1cc(=O)cc(C2(O)CCOCC2)[nH]1 |
144,274,160 | C=C/C=C(\C=C)c1cc(-c2ccccc2)cc(-n2c3ccccc3c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc(-c5ccccc5)cc4)cc32)n1 |
125,768,439 | Cc1cc(N2C(=O)NC(=O)/C(=C\c3cc(Br)c(OCc4ccccc4Cl)c(Br)c3)C2=O)ccc1Br |
159,424,838 | O=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.[CH-]=O.[CH-]=O.[CH-]=O.[CH3-].[Fe+4] |
7,075,568 | C=C(CCC=C(C)C)[C@@H]1CC[C@H](C)O[C@H]1c1ccccc1 |
145,444,790 | C=C/C(Nc1ccccc1)=C(\C=C/C)Nc1ccc(-c2ccc3c(c2)C3)cc1.C=Cc1ccccc1-c1ccc(N)cc1.CC.CCC.CCc1ccccc1.Cc1ccccc1 |
67,301,489 | Nc1nc(N)c2c(OCC3CCN(C(=O)c4ccc(F)cc4)CC3)cccc2n1 |
90,926,193 | CCCCCCCCCc1ccccc1Oc1ccccc1 |
59,277,758 | c1cc(Nc2nncs2)cc(-c2cnc3cc(N4CCOCC4)ccn23)c1 |
124,120,980 | [H]/N=C(\N)c1ccc(OCCC/N=C(\N)NCCCCCc2nc(/C(N)=N/[H])cs2)cc1 |
1,347,418 | COc1ccc(C(=S)N2CCN(C(=S)c3ccc(OC)cc3)CC2)cc1 |
88,399,112 | CC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)[N+](C)(C(=O)CNCC(O)CO)c2c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c2I)c1I |
162,032,092 | C.Cc1ccc(Cc2ccc(NC(=O)OCCCCOC(=O)Nc3ccc(Cc4ccc(-n5c(=O)c6cc7c(=O)n(-c8ccc(Cc9ccc(-n%10c(=O)c%11cc%12c(=O)n(C)c(=O)c%12cc%11c%10=O)cc9)cc8)c(=O)c7cc6c5=O)cc4)cc3)cc2)cc1 |
141,120,104 | CCCCCC(C)C(O)(O)CCC(C)CC(C)CCCC(C)CC1OC1C(C)C(O)(O)CC |
143,163,981 | C=C/C(=C\C=C/CC)c1c[nH]c2ncnc(N)c12.CC |
162,670,677 | Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccccc1 |
141,436,332 | CNC(C)CCOCCC(C)NC |
98,473,172 | CN(Cc1cscn1)C(=O)CC12C[C@H]3C[C@@H](CC(Br)(C3)C1)C2 |
155,524,287 | COC1=C(OC)[C@]2(OC)c3cc(OC)c4c(c3O[C@@]23O[C@@H](c2ccccc2)CC=C3C1=O)[C@@H](OC)C[C@H](c1ccccc1)O4 |
164,836,312 | Cc1cc(C)c(B2c3ccc(C4CCC4)cc3N3c4cccc5c4N(c4cc(C6CCC6)ccc4B5c4c(C)cc(C)cc4C)c4cccc2c43)c(C)c1 |
151,517,126 | CO[Si](C)(CCCC(CS(=O)(=O)O)S(=O)(=O)O)OC |
165,093,439 | C#Cc1cccc(C(C)C)c1.CC(C)c1c(F)cccc1F.CC(C)c1cc(F)cc(F)c1.CC(C)c1cc(F)ccc1F.CC(C)c1ccc(Cl)cc1.CC(C)c1ccc(F)cc1.CC(C)c1cccc(F)c1.CC(C)c1ccccc1.CC(C)c1cccs1.COc1cccc(C(C)C)c1.Cc1c(Cl)ccc(C(C)C)c1F.Cc1c(Cl)cccc1C(C)C.Cc1c(F)ccc(C(C)C)c1F.Cc1c(F)ccc(C(C)C)c1F.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1Cl.Cc1cc(C(C)C)ccc1F.Cc1cc(F)c... |
21,639,749 | N#Cc1c(-c2ccc(C(F)(F)F)cc2Cl)[nH]c(N)c1SC(F)(F)F |
55,290,485 | NC1(CCl)CCCCC1 |
16,353,330 | Cc1c(C#N)c(NC(=O)CSc2nnc(-c3ccccc3F)n2C2CC2)n(C2CCCCC2)c1C |
23,374,002 | CNC(=O)c1cc(=O)n(-c2cccc(S(=O)(=O)O)c2)[nH]1 |
21,731,685 | FC(F)(F)C1(C(F)(F)F)N=C(c2ccccc2)N(c2ccccc2)O1 |
41,068,799 | COC(=O)c1ccc(NC(=O)C[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=S)N2CCc2ccccc2)cc1 |
170,958,120 | CC(=O)N(C)CCS(=O)(=O)c1ccc(OCC2CC(C)N(CCc3cccc(C#N)c3)C2)cc1 |
168,988,152 | COc1cccc(F)c1B(O)O.[B]C |
130,286,999 | C=C(C#CC)c1ccc(CN2CC=C(C)CC2)c(Br)c1 |
163,854,004 | CC1C=CC(c2nc(-c3ccccc3)nc(-n3c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c4ncccc43)n2)=CC1 |
67,772,420 | CC[C@@H](/C=C/C(=O)N1Cc2ccccc2C1)N[C@@H](Cc1cccs1)C(N)=O |
69,863,673 | C[S+]([O-])c1ccc(-n2nc(C(N)=O)c3c2-c2ccccc2CC3)cc1 |
90,174,598 | CC(C)[Si](O)(CCCCc1cc(F)c(F)c(F)c1)C(C)C |
135,366,126 | Cc1cn(C)c(=O)c(NC(=O)NC(CC(=O)O)c2ccc(F)c(-c3ccccc3)c2)c1O |
146,175,836 | CCCC[C@H](Cc1ccc2ccccc2n1)c1ccccc1 |
56,776,042 | CS(=O)(=O)c1ccc(-c2cnc([C@@H]3COCCN3C3CCCCC3)[nH]2)cc1 |
370,783 | COC1=CC(=O)c2ccccc2C1(C)C1=NC(C)(C)CO1 |
7,363,172 | Cc1cc(C(=O)CSc2nnc(Cc3ccccc3)n2C)c(C)n1C1CC1 |
67,514,619 | CCCC(O)C(=O)N(C)CCc1ccc(O)cc1 |
19,845,051 | CC1=CC2C(=O)OC(=O)C2CC1C1CC(=O)OC1=O |
40,012,380 | COC[C@H](C)NC(=O)c1cccc2c3c([nH]c12)CCC3 |
130,410,692 | C[C@H]1NC(=O)[C@@H](N2C(=O)N[C@H](C)C2=O)CSSC[C@@H](C(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O |
66,792,500 | CC(O)C(O)(c1ccccc1)[C@H](C)F |
21,753,589 | CCCCCC(=O)NCCCSc1ccccn1 |
19,824,866 | CCC[Si]O[Si](CCC)(CCC)CCC |
21,810,172 | C#Cc1cccc(N2NN=CC2(C(=O)NC2c3cc(C#N)ccc3OC(C)(C)C2O)c2ccccc2)c1 |
89,534,323 | CCCSC1NC(Cl)C(N(N)F)C(N[C@H]2CC[C@@H](N=O)C2)N1 |
100,117,214 | CC(C)(Cc1ccccc1)NC(=O)CN(c1ccc(F)c(Cl)c1)S(C)(=O)=O |
164,795,907 | CN1[CH-]N(c2ccc3c(c2)c2cccc4c5ccccc5n3c42)c2ccccc21.[CH3-].[Ir+3].[c-]1ccccc1-c1ccccn1 |
145,464,543 | CCOc1ccc(-c2cc(C3CCN(C(=O)OC(C)(C)C)CC3)nn2-c2ccc(OC)cc2)cc1 |
207,813 | COC1C=Cc2ccccc2N1C(=O)OCc1ccccc1 |
129,099,896 | NC[C@H]1O[C@H](CC(=O)O)[C@H](O)[C@@H](O)[C@@H]1O |
22,469,124 | COc1ccc2ncc(CF)c(C(O)CCC3(CO)CCN(CC#Cc4c(F)cc(F)cc4F)CC3)c2c1 |
154,644,042 | C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4cccc5ccccc45)ncc23)CC1 |
118,005,528 | CC(CN(CCCCCC(=O)ON1C(=O)CCC1=O)CCC[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |
96,499,963 | Cc1ccc(CNCC[C@H](C)O)cc1 |
140,062,139 | CC(C)N1CCC[C@@H](n2c(-c3cccc(C=CC(=O)NO)c3)nc3c(F)cccc32)C1 |
162,515,388 | COc1cc(OC)c(Cl)c(Nc2ncccc2-c2cc(C3(N)C=CC(OCCN4CCCC4)=CC3N)ncn2)c1Cl |
41,954,116 | Cc1nn(-c2ccccc2)c(C)c1C(=O)OCc1nnnn1Cc1ccccc1 |
23,071,990 | CCCC(CCC)C1(O)CCN(C(=O)Nc2cccc(Oc3ccccc3)c2)CC1 |
142,849,440 | COC(=O)[C@H]1CN(c2nccc(C(F)(F)F)n2)C[C@H]1/C=C/c1cccc(OCCc2nc(-c3ccccc3)oc2C)c1 |
68,328,675 | O=C(CCCC(F)(F)F)N1C(=O)OCC1Cc1ccccc1 |
163,243,417 | Cc1cccc(C)c1-c1cc(=O)[nH]c(N)n1 |
23,110,222 | O=C(O)NC(C(=O)c1ccc(F)cc1)c1cccnc1 |
156,154,415 | CN1CCC[C@@]1(C)/C=C/S(=O)(=NC#N)NC(=O)Nc1c2c(nc3c1CCC3)CCC2 |
156,192,334 | CC#CC(=O)CCC(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4ccccc4F)nn3c2)CC1 |
169,304,201 | CC1CCN(C(=O)[C@@H](NS(C)(=O)=O)C(C)C)C(C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)c2nc3ccccc3s2)C1 |
126,304,963 | COc1cc(C=Nn2c(C3CCCCC3)nc3ccccc3c2=O)cc(Br)c1OCc1cccc(F)c1 |
118,215,008 | CN1C(=O)NC2(CCN(C(=O)c3cc(-c4ccncc4)n(-c4ccc(C(F)(F)F)cc4)n3)CC2)C1=O |
162,729,283 | CNC=O.CO/N=C(/C)c1cccc(C)c1CO/N=C(\C)c1cccc(F)n1 |
95,603,424 | Cc1cnn(C[C@H]2CCCCN2C(=O)c2ccc3c(c2)COC3)c1 |
155,258,752 | CC1CC(C#CC=O)=CC=C1OC(F)F |
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