PUBCHEM_CID
float64
4
168M
PUBCHEM_EXT_DATASOURCE_SMILES
stringlengths
1
819
122,521,726
C[C@@H](C[C@H](CC1=CC=CC=C1)NC(=O)C2=CSC(=N2)[C@@H](C[C@H](C(C)C)N(C)C(=O)[C@H](C3CC3)NC(=O)CN(C)C)OC(=O)C)C(=O)OC
379,286
CCCC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)F)OC(=O)CCC
155,807,009
CC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)CN3CCN(CC3)C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6CC6)F
21,144,387
CC1=C[N+]2=C(S1)C3=CC=CC=C3C4=CC=CC=C42.[O-]Cl(=O)(=O)=O
155,810,298
CC1=CC=C(C=C1)C2=CSC(=N2)NC(=O)N3CCN(CC3)C4=C(C=C5C(=C4)N(C=C(C5=O)C(=O)O)C6CC6)F
418,099
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O)Br
418,098
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=C(C=C(C=C3Br)C(=O)NC(CCC(=O)O)C(=O)O)Cl
91,801,204
C1CC(CCC1O)OC2=CC=CC3=CN=C(N=C32)NC4=CC5=C(C=C4)N=CN5
155,809,227
CC1=NC2=C(CCC2)C(=N1)N3CCCC4=CC=CC=C43
3,062
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)O)O
261,947
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CC(C7C8=CC(=O)OC8)O)O)C)C)C)C)O)O
155,816,782
COC1=C(C2=C[N+]3=C(C4=CC5=C(C=C4CC3)OCO5)C(=C2C=C1)CCCC6=C(C=C(C=C6)Cl)Cl)OC
261,043
COC1=CC=CC=C1[As]=[As]C2=CC=CC=C2OC
71,543,088
CC1=NC2=CC=CC=C2C(=N1)N3CC(=O)NC4=C3C=CC(=C4)OC
137,651,044
COC1=CC2=C(C=C1)N(CC(=O)N2)C3=NC(=NC4=CC=CC=C43)NC5CC5
260,780
C=CCC1=C(N=C(N=C1Cl)Cl)Cl
137,653,815
CCNC1=NC2=CC=CC=C2C(=N1)N3CC(=O)NC4=C3C=CC(=C4)OC
261,051
C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)[As]=[As]C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4
73,051,434
CC1=CC2=C(C=CC=C2N1C3=NC4=C(COCC4)C(=N3)NCC5=CC=CC=C5)C(=O)N
379,510
COC1=CC2=C(C=C1)NC(=CC2=O)C3=CC(=CC=C3)OC
177,936
CN1C(=O)N[C@@H]2[C@]1(C[C@@H]3[C@H]2NC(=O)C4=CC=C(N34)Br)O
379,511
CN(C)C1=CC=CC(=C1)C2=CC(=O)C3=C(N2)C=CC(=C3)OC
379,512
COC1=CC=CC(=C1)C2=CC(=O)C3=C(N2)C=CC(=C3)N4CCOCC4
417,451
CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CC(C7(C6(CCC7C8=CC(=O)OC8)O)C)O)C)C)C)OC(=O)C)O.CC1C(C(CC(O1)OC2CCC3(C(C2)CCC4C3CC(C5(C4(CCC5C6=CC(=O)OC6)O)C)O)C)O)OC7CC(C(C(O7)C)OC8CC(C(C(O8)C)OC(=O)C)O)O
379,514
COC1=CC=CC(=C1)C2=CC(=O)C3=C(N2)C=CC(=C3)N4CCCC4
155,816,570
CC1=CC2=C(C=C(N2C=C1)C(=O)C)C(=O)C3=CC4=C(C=C3)NC5=CC=CC=C5S4
261,075
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=CC(=O)OC5)C)C=O
417,553
CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=COC(=O)C=C6)C)C=O)O)O)OC7C(C(C(C(O7)CO)O)O)O
122,181,881
CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCC2=NC=CC(=C2)C3=N[C@@](CS3)(C(=O)N[C@H](C(=O)O1)C(C)C)C
122,181,880
CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCC2=NC(=CC=C2)C3=N[C@@](CS3)(C(=O)N[C@H](C(=O)O1)C(C)C)C
72,375,670
CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCC2=NC(=CO2)C3=N[C@@](CS3)(C(=O)N[C@H](C(=O)O1)C(C)C)C
385,564
CC[C@](CC(=O)O[C@@H]1[C@H]2[C@H]([C@H]([C@]3([C@H]4[C@@]2(CO3)[C@@H](C[C@@H]5[C@@]4([C@@H](C(=O)C=C5C)O)C)OC1=O)O)O)C)(C(C)C)O
121,225,977
COC1=CC(=C(C=C1)C2CC(=O)C3=C(C(=C(C(=C3O2)OC)OC)OC)O)O
261,792
COC1=C(C=C2C(=C1)C3=C([C@H]([C@@H]4CCCN4C3)O)C5=C2C=C(C=C5)O)OC
24,360
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O
15,312,306
C1=CC=C(C=C1)C(=O)C2=C(C3=C(S2)N=C(C=C3)C4=CC=CS4)N
44,337,542
COC1=C(C=C(C=C1)C2=C(NN=C2)C3=CC(=C(C(=C3)OC)OC)OC)N
155,807,394
C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC=C5[C@@]4(C(=C[C@@]5(C)COS(=O)(=O)C)C=O)C)C)[C@H]2[C@H]1C)C)C(=O)OC
9,927,763
COC1=CC(=CC(=C1OC)OC)C(=O)/C=C/C2=CNC3=CC=CC=C32
21,850,172
C/C(=C\C1=CNC2=CC=CC=C21)/C(=O)C3=CC(=C(C(=C3)OC)OC)OC
261,413
C1=CC=C(C=C1)C2=C(C=C3N2C=CC4=CC=CC=C43)C(=O)N
6,440,906
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)/C=N/O)O
155,810,743
C1=CC(=CC=C1C2=CSC(=C2C#N)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)Cl
46,212,391
C[C@@H]1C[C@@H](CN(C1)S(=O)(=O)C2=CC3=C(C=C2)C(=C4C=CC(=CC4=C3N=O)S(=O)(=O)N5C[C@@H](C[C@@H](C5)C)C)NO)C
50,899,605
COC1=C(C2=C[N+]3=C(C4=CC5=C(C=C4CC3)OCO5)C(=C2C=C1)CCC(C6=CC=CC=C6)C7=CC=CC=C7)OC
379,641
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3C([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=C(C=C5)OC)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C
6,712,269
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3C([C@@](C2(C)C)(CC1OC(=O)C([C@H](C5=CC=CC=C5)NC(=O)C(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
6,712,270
CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3C([C@@](C2(C)C)(C[C@@H]1OC(=O)C([C@H](C5=CC=CC=C5)NC(=O)CC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C
253,712
CC1=C(C(=C(N=C1C(=O)O)C2CCC3=C(N2)C(=O)C(=C(C3=O)OC)N)N)C4=C(C(=C(C=C4)OC)OC)O
155,813,412
CC1=C(C=CC(=C1)[C@@H]2[C@H](C(=O)N2C3=CC(=C(C(=C3)OC)OC)OC)Cl)OC
155,815,472
CCSC1=CC=C(C=C1)[C@@H]2[C@H](C(=O)N2C3=CC(=C(C(=C3)OC)OC)OC)O
253,602
CC(=O)O[C@@H]1[C@H](CN[C@@H]1CC2=CC=C(C=C2)OC)O
5,351,598
CC[C@H](C[C@H]1CCC[C@]2(O1)C[C@H]3[C@@H]([C@@H](O2)C[C@]4([C@@H](CC(O4)(C)C)/C=C/CCCCC[C@@]([C@@H]([C@H]([C@@H]([C@H]([C@@H]([C@](/C=C/C(=O)O3)(C)O)O)C)O)OC5CCC(C(O5)C)N(C)C)O)(C)O)O)C)O
3,000,604
C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)SC(=S)NCCNC(=S)S[Sn](C4=CC=CC=C4)(C5=CC=CC=C5)C6=CC=CC=C6
155,811,783
CC1=CC(=CC(=C1OC)C)C(=O)C2=CC(=C(C=C2)OC)OC(=O)CCl
412,232
CC1C(C(CC(O1)OC2C(CC3=CC4=CC(=CC(=C4C(=C3C2=O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC)O)OC(=O)C)C(C(=O)C(C(C)O)O)OC)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC(=O)C(C)C)(C)O)O
92,114
COC1=C(C=C2C(=C1)C3=C(CN4CCC[C@H]4C3)C5=CC(=C(C=C52)OC)OC)OC
132,547,213
COCCOCCOCC1=[N+](C2=CC=CC=C2N1CC3=NC4=CC=CC=C4C=C3)CC5=CC6=CC=CC=C6C=C5
155,805,720
CC1=C(C2=C(C3(CC3)[C@@](C(=O)C2=C1)(C)O)C)CCCOC(=O)[C@@H](CC(C)C)N
155,814,754
CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)OC(=O)CN)C2=NC5=CC6=C(C=C51)OCO6
5,468,785
CC1=CC(=NC2=C1C(=O)C=C(N2)C3=CC(=CC=C3)F)C
5,468,784
CC1=NC2=C(C=C1)C(=O)C=C(N2)C3=CC(=CC=C3)F
385,186
CC1=CC2=C(NC(=CC2=O)C3=CC(=CC=C3)F)N=C1
385,183
CC1=CC(=CC=C1)C2=CC(=O)C3=C(N2)N=CC(=C3)C
145,953,684
C1CSC2=C(C3=C(C=NC3=C(C2=N1)O)CO)N
137,272,841
CSC1=C(C(=O)C2=C(C1=N)C(=CN2)CO)N
155,811,679
CCCCC[C@H]1CCCCCCC(=O)CCC(=O)OCC2[C@H]([C@@H](C([C@@H](O2)O[C@H]3[C@H](O1)OC([C@@H](C3O)OC(=O)C)C)O)OC(=O)/C(=C/C)/C)OC(=O)/C=C/C4=CC=CC=C4
471,826
C1=NC2=C(N1)C(=NC=N2)SSC3=NC=NC4=C3NC=N4
155,805,820
CC1=CC2=C(C(=C(C=C2C(=C1C3=C(C4=CC(=C(C(=C4C=C3C)C5=C(N6C=CC=CC6=N5)NC78CC9CC(C7)CC(C9)C8)O)O)O)O)O)O)C1=C(N2C=CC=CC2=N1)NC12CC3CC(C1)CC(C3)C2
150,859,968
CC1=CC23C(=C(C4(CC4)[C@@](C2=O)(C)O)C)C1C(=C3C(=O)OC)C(=O)OC
45,487,201
CC1=C(C2=C(C3(CC3)[C@@](C(=O)C2=C1)(C)O)C)CCCNS(=O)(=O)C
155,814,187
CC1=CC=C(C=C1)N=C2CSC3=NN=C(N3N2)C4=CSC5=C4CCCC5
153,370,949
CCCC1=CC2=CC(=CC(=C2C(=O)N1)NC3CCC(CC3)O)N4C5=C(C(=N4)C)C(=O)CC(C5)(C)C
137,321,157
CC(C)C(=O)NC1=CC(=N)C2=NC=C3C2=C1NC(=C3)C(=O)/C=C/OC
122,521,423
C[C@@H](C[C@H](CC1=CC=C(C=C1)F)NC(=O)C2=CSC(=N2)[C@@H](C[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]3CCCCN3C)OC(=O)C)C(=O)OC
122,521,770
C[C@@H](C[C@H](CC1=CN(C2=CC=CC=C21)C)NC(=O)C3=CSC(=N3)[C@@H](C[C@H](C(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]4CCCCN4C)OC(=O)C)C(=O)OC
142,741,067
CC(C)[C@@H](C[C@H](C1=NC(=CS1)C(=O)NC23CC(C2)(C3)C(=O)OC)OC(=O)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]4CCCCN4C
155,811,002
CC(C)[C@@H](C[C@H](C1=NC(=CS1)C(=O)NC23CC(C2)(C3)CC(=O)OC)OC(=O)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]4CCCCN4C
122,521,849
CC(C)[C@@H](C[C@H](C1=NC(=CS1)C(=O)NC2CCC(CC2)C(=O)OC)OC(=O)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]3CCCCN3C
135,460,332
CC1C2=C(C3C(O1)CC(=O)O3)C(=O)C4=C(C5=C(C(=C4C2=O)O)C6(C(OC5CC6O)C)O)O
6,140,198
CN\1C2=CC=CC=C2S/C1=C\C3=[N+](C(=C(S3)C4=CC=CC=C4)C5=CC=CC=C5)CC=C
46,500,813
CC\1(C2=CC=CC=C2N(/C1=C\C=C\C3=[N+](C4=C(S3)C=CC(=C4)OC)CC=C)C)C
5,468,780
CC1=NC2=C(C=C1)C(=O)C=C(N2)C3=CC=CC4=CC=CC=C43
155,805,851
CC12C([C@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C=C)OC
385,178
CC1=CC2=C(NC(=CC2=O)C3=CC=CC4=CC=CC=C43)N=C1
127,028,334
CC1=C(C=CC=C1Cl)NC(=O)C2=C(C3=C(S2)N=C4CCCCCC4=C3)N
155,808,989
CC1=C(C=CC=C1Cl)NC(=O)C2=C(C3=C(S2)N=C4CCCCCCC4=C3)N
132,547,217
COCCOCCOCC1=[N+](C2=CC=CC=C2N1CC3=CC4=CC=CC=C4C=C3)CC5=CC6=CC=CC=C6C=C5
49,965,881
CC1=C(C(=CC=C1)NC(=O)C2=C(C3=C(S2)N=C4CCN(CC4=C3)CC5=CC=CC=C5)N)C
155,807,213
CC1=C(C=CC=C1Br)NC(=O)C2=C(C3=C(S2)N=C4CCN(CC4=C3)CC5=CC=CC=C5)N
155,817,223
CCC1=C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@]([C@@H]1C[C@@H]1C9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC
155,815,170
CN1CCC(=CC1)C2=CC(=CC(=C2)NC(=O)NC3=CC(=C(C=C3)OC4=CC(=NC=C4)NC(=O)C5CC5)F)C(F)(F)F
122,521,717
C[C@@H](C[C@H](CC1=CC=CC=C1)NC(=O)C2=CSC(=N2)[C@@H](C[C@H](C(C)C)N(C)C(=O)[C@H](C(C(F)(F)F)C(F)(F)F)NC(=O)[C@H]3CCCCN3C)OC(=O)C)C(=O)OC
155,813,253
C1CCCC(CC1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C(C3=CC=CC=C3)S(=O)(=O)C4=CC=C(C=C4)F
141,437,014
C1C/C(=C\C2=CC(=CC=C2)Cl)/C(=O)N(C1)CC3=CC=C(C=C3)C(=O)NC4=CC=CC=C4N
379,884
C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)[N+](=O)[O-]
155,810,315
CN(C)CCCN1C2=C(C3=C(C1=O)C=C(C=C3)C4=CC=NN4)C(=O)C5=CC=CC=C52
118,704,759
CC(C)OC1=C(C=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)C3=CN(C(=N3)C(=O)C)C)CNC(=O)CN(C)C)Cl
118,480,924
CC1=CN=C(N1)C2=C3C(=C(C=C2)C4=C(C=C(C=C4)NC(=O)NC5=C(C=C(C=C5F)F)F)F)CNC3=O
140,870,782
C1=CC2=C(C=C1F)N=C([Se]2)C3=CC(=C(C(=C3)Br)N)F