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 |