PUBCHEM_CID
float64 4
168M
| PUBCHEM_EXT_DATASOURCE_SMILES
stringlengths 1
819
|
---|---|
155,812,122 | CC1=C(NC(=C1CC(=O)OCC2=CC=CC=C2)C)/C=C\3/C(=CC(=N3)C4=CC=CN4)OC |
155,816,601 | CCCCCCOC(=O)CC1=C(/C(=C/C2=C(C=C(N2)C3=CC=CN3)OC)/N=C1C)C |
155,816,757 | CC1=C(NC(=C1CCC(=O)OCC2=CC=CC=C2)/C=C\3/C(=CC(=N3)C4=CC=CN4)OC)C |
155,816,731 | CCOC1=CC=C(C=C1)N2C=C([N+]3=C2CCCCC3)C4=CC=C(C=C4)N(C)C |
155,810,515 | CN(C)C1=CC2=C(C=C1)C(C(=C(O2)N)C#N)C3=CC4=C(C=C3)OCC4 |
155,815,135 | C1[C@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)F)COP(=O)(O)OCCOCCOCCOCCOCCOCCO)OP(=O)(O)OC[C@@H]3[C@@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)F)OP(=O)(O)OC[C@@H]5[C@@H](C[C@@H](O5)N6C=C(C(=O)NC6=O)F)OP(=O)(O)OC[C@@H]7[C@@H](C[C@@H](O7)N8C=C(C(=O)NC8=O)F)OP(=O)(O)OC[C@@H]9[C@@H](C[C@@H](O9)N1C=C(C(=O)NC1=O)F)OP(=O)(O)OC[C@@H]1[C@@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)F)OP(=O)(O)OC[C@@H]1[C@@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)F)OP(=O)(O)OC[C@@H]1[C@@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)F)OP(=O)(O)OC[C@@H]1[C@@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)F)OP(=O)(O)OC[C@@H]1[C@@H](C[C@@H](O1)N1C=C(C(=O)NC1=O)F)OP(=O)(O)OC[C@@H]1[C@@H](C([C@@H](O1)N1C=CC(=NC1=O)N)O)O |
73,353,575 | C1CCC(C1)N2C=NC3=C(N=C(N=C32)NC4CCC(CC4)N)NCC5=CN=C(C=C5)C6=CC=CO6 |
71,817,954 | C1CCC(C1)N2C=NC3=C(N=C(N=C32)NC4CCC(CC4)N)NCC5=C(C=CC(=C5)Cl)O |
136,219,283 | C1CCC(C1)N2C=NC3=C(N=C(N=C32)NC4CCC(CC4)N)NCC5=CN=C(C=C5)C6=CC=CC=C6O |
71,817,796 | C1CCC(C1)N2C=NC3=C(N=C(N=C32)NC4CCC(CC4)N)NCC5=CN=C(C=C5)C6=CC=CS6 |
155,534,977 | CC(C)C1=C2C(=NN1)C(=NC(=N2)SCCN(C)C)NCC3=CC=C(C=C3)C4=CC=CC=N4 |
122,799 | CCC(C)C1C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)CC)C)C)C(C)C)C)N)C)C)C(C)C)C)C |
155,815,407 | COCCOC(=O)NC(=O)NC1=CC=C(C=C1)/C(=N/O)/C2=CC=C(C=C2)Cl |
46,236,925 | CC1=CC2=C(C(=C(C=C2C(=C1C3=C(C4=CC(=C(C(=C4C=C3C)C(=O)NC[C@H](C)C5=CC=CC=C5)O)O)O)O)O)O)C(=O)NC[C@H](C)C6=CC=CC=C6 |
5,351,906 | CC1(N=C(N=C(N1CCCCC2=CC=CC=C2)N)N)C.Cl |
145,420,425 | C1COCCN1C2=NC(=NN3C2=CC=C3)C4=CC=C(C=C4)NC(=O)NCCO |
379,539 | COC1=CC=CC2=C1C(=O)C3=C(C2=O)C4=C(C=C(C=C4C=C3)CO)O |
379,540 | COC1=CC=CC2=C1C(=O)C3=C(C2=O)C4=C(C=C(C=C4C=C3)CCl)O |
259,812 | C1=NC(=C2C(=N1)N(C(=N2)N)C3C(C(C(O3)CO)O)O)N |
379,556 | CCOCC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC(=O)COCC |
5,287,620 | C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O |
379,557 | C1=C(N2C(=C1)C(=NC=N2)N)C3C(C(C(O3)CO)O)O |
71,811,295 | CCC1=NC2=C(C=C(C(=C2)F)/C=C/C(=O)NO)C(=O)N1CCC3=CC=CC=C3 |
259,448 | C1=CC=C(C=C1)NC2=CC(=O)C(=O)C3=C2N=CC=C3 |
137,661,166 | COC1=CC2=C(C3=C(C2=O)C4=C(C=C(C=C4)Cl)C(=O)N3CCCN5CCOCC5)N=C1 |
137,656,446 | COC1=CC2=C(C3=C(C2=O)C4=C(C=C(C=C4)Cl)C(=O)N3CCCN5C=CN=C5)N=C1 |
137,639,745 | COC1=CC2=C(C3=C(C2=O)C4=C(C=C(C=C4)Cl)C(=O)N3CCCNC5=NCCS5)N=C1 |
137,645,346 | COC1=CC2=C(C3=C(C2=O)C4=C(C=C(C=C4)Cl)C(=O)N3CCCN5CCC(CC5)O)N=C1 |
6,433,387 | CC[N+]1=C(C=CC=C1/C=C/C2=CC=C(C=C2)N3CCCC3)/C=C/C4=CC=C(C=C4)N5CCCC5.[I-] |
259,331 | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)OC(=O)N(CCCl)CCCl |
127,675 | C[C@]12C[C@H](CC([C@@H]1C[C@@H](C(=C)[C@@H]2C[C@@H]([C@H]3CC(=O)NC3=O)O)O)(C)C)Cl |
145,420,445 | C1C[C@H]2CN(C[C@@H]1O2)C3=NC(=NN4C3=CC=C4)C5=CC=C(C=C5)NC(=S)NCCO |
122,716 | CCC(C)C1C(=O)N2CCCC2C(=O)N(CC(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C3=C(C(=O)C(=C4C3=NC5=C(C=CC(=C5O4)C)C(=O)NC6C(OC(=O)C(N(C(=O)CN(C(=O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)C)N)C)C(C)C)C)C |
5,459,329 | CC[C@]12CN3CCC4=C([C@](C[C@H](C3)[C@H]1O2)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)NC1=CC=CC=C41.OS(=O)(=O)O |
138,105,941 | CC(C)C1=C2C(=NN1)C(=NC(=N2)SCCN)NCC3=CC=C(C=C3)C4=CC=CC=N4 |
155,813,335 | CC1CC2=C(N=CN=C2N(C3=C1C=C(C=C3)C)C)N4C=NC5=C4C=CC(=C5)C |
155,805,528 | CC1CC2=C(N=CN=C2N(C3=C1C=C(C=C3)OC)C)N4C=NC5=C4C=CC(=C5)C |
145,981,326 | C[C@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(C=C[C@@H](C4(C)C)OC(=O)N)C=O)[C@]1(C[C@@H]([C@@H]2C5=COC(=O)C=C5)Cl)O |
155,813,368 | C[C@]12CC[C@H]3C(=CC[C@@H]4[C@@]3(C=C[C@@H](C4(C)C)OC(=O)N)CO)[C@]1(C[C@@H]([C@@H]2C5=COC(=O)C=C5)Cl)O |
145,987,898 | C[C@]12CC[C@H]3C(=CC[C@@H]4[C@@]3([C@H]5[C@H](O5)[C@@H](C4(C)C)OC(=O)N)C=O)[C@]1(C[C@@H]([C@@H]2C6=COC(=O)C=C6)Cl)O |
123,514,549 | COC1=CC=CC=C1[N+]2=C3CCCCCN3C(=C2)C4=CC=C(C=C4)C5=CC=CC=C5 |
155,815,162 | C[C@]12CC[C@H]3C(=CC[C@@H]4[C@@]3([C@H]5[C@H](O5)[C@@H](C4(C)C)OC(=O)N)CO)[C@]1(C[C@@H]([C@@H]2C6=COC(=O)C=C6)Cl)O |
90,411,536 | COC1=C(C=C(C=C1)F)C2=C3C=C(NC3=NC=C2)C4=CCN(CC4)C5CCC(CC5)CC(=O)O |
155,811,678 | COC1=CC(=CC(=C1OC)OC)N2C([C@H](C2=O)O)C3=CC=C(C=C3)SC |
155,815,256 | COC1=CC(=CC(=C1OC)OC)N2C([C@H](C2=O)C3=CC=CC=C3)C4=CC=C(C=C4)SC |
155,810,771 | COC1=CC(=CC(=C1OC)OC)N2C([C@H](C2=O)Cl)C3=CC=C(C=C3)SC |
155,812,520 | COC1=C(C=C(C=C1)C2[C@H](C(=O)N2C3=CC(=C(C(=C3)OC)OC)OC)C4=CC=CC=C4)F |
5,807,779 | CC1(CCCCC1/C=C/C(=N\NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-])/CC(C(F)(F)F)(C(F)(F)F)O)C |
91,667,526 | C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CO[N+](=O)[O-] |
13,486,522 | C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)CCl |
137,630,808 | CCC1=[N+](C=CN1CC2=CC3=CC=CC=C3C=C2)CC4=CC5=CC=CC=C5C=C4 |
155,813,640 | CC1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2C[C@@H](OC([C@H]2O)C)OC3=CC4=CC5=C(C(=O)[C@H]([C@@H](C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)O[C@H]6C[C@H]([C@@H](C(O6)C)O)O[C@H]7C[C@H]([C@H](C(O7)C)O)O[C@H]8C[C@](C(=O)C(O8)C)(C)O)C(=C4C(=C3C)O)O)O)O |
155,812,016 | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OCCN(C)C)CCC4=CC(=C(C=C34)OC)O |
155,812,151 | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2NCCN(C)C)CCC4=CC(=C(C=C34)OC)O |
155,813,544 | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OCCCN(C)C)CCC4=CC(=C(C=C34)OC)O |
258,251 | COC1=NC2=CC=CC=C2C(=C1)C(=O)N3CCN(CC3)C4=CC=CC=C4 |
134,137,948 | COC1=C(C=C(C=C1)CN2C3=CC=CC=C3SC4=CC=CC=C42)O |
155,814,996 | CC(=O)C1=C2C=CC=CN2C(=C1)C(=O)C3=CC4=C(C=C3)NC5=CC=CC=C5S4 |
130,467,368 | CCCCC[C@H]1C/C=C/2\[C@@H](C/C=C\CCCC(=O)O1)C=CC2=O |
135,534,469 | CC1=CC(=C(C2=C1C=CC=N2)O)/C=C\C3=[N+](C4=CC=CC=C4C=C3)C.[I-] |
6,185 | C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=CC(=O)OC4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)C=O)O |
155,805,584 | C1=CC2=C(C(=C1)C(F)(F)F)OC(=O)C(=C2)C3=CSC(=N3)NC4=CC=C(C=C4)OCCF |
117,608,417 | COC1=CC=CC=C1NC2=NC(=CS2)C3=CC4=C(C(=CC=C4)C(F)(F)F)OC3=O |
155,805,810 | CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)OC(=O)CCC(=O)OC7CCC(CC7)S/N=C(\N)/N=C(\N)/N(C)C)O)OC(=O)C8=CC=CC=C8)(CO4)OC(=O)C)O)C)OC(=O)C |
155,810,199 | COC1=CC2=C(C=C1)OC(=O)C=C2C(C3=CC=CN3)C4=CC=CN4 |
155,807,270 | CC1=CC2=C(C=C1)OC(=O)C=C2C3C4=CC=C(N4)C(C5=CC=C(N5)C(C6=CC=C(N6)C(C7=CC=C3N7)C8=CC(=O)OC9=C8C=C(C=C9)C)C1=CC(=O)OC2=C1C=C(C=C2)C)C1=CC(=O)OC2=C1C=C(C=C2)C |
118,980,605 | C1CN(C[C@H]1C(=O)NC2=NC=C(S2)C3=CC=NC=C3)C#N |
118,980,660 | C1CN(C[C@H]1C(=O)NC2=NC=C3C=CC(=CC3=C2)C(=O)N)C#N |
135,205,141 | C1C[C@H](N(C1)C#N)C(=O)N2CCC3=C(C=CC=C32)C4=C5C=CC=NC5=NN4 |
155,813,572 | C1CN(CCN1C2=NC=CC=N2)C(=O)N/N=C\3/C=COC4=C3N=CC=C4 |
385,364 | C1=CC=C2C(=C1)C(=C3C(=N2)C=CC=C3[N+](=O)[O-])NCCCN4C=CN=C4[N+](=O)[O-].Cl |
121,416,165 | CS(=O)(=O)N(C1=C(N=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=CC=C4)Cl)Cl)S(=O)(=O)C |
379,515 | CN(C)C1=CC2=C(C=C1)NC(=CC2=O)C3=CC(=CC=C3)OC |
122,181,882 | CC(C)[C@H]1C(=O)O[C@@H](CC(=O)NCC2=NC=CC(=C2)C3=N[C@@](CS3)(C(=O)N1)C)/C=C/CCS |
152,040,862 | C1[C@@H]([C@@H](SS1)CN2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N)O |
152,040,861 | C1[C@H]([C@H](SS1)CN2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N)O |
6,364,517 | CCN\1C2=CC=CC=C2S/C1=C\C(=C\C3=[N+](C4=CC=CC=C4S3)CC)\C.[I-] |
137,645,708 | COC1=CC2=C(C3=C(C2=O)C4=C(C=C(C=C4)[N+](=O)[O-])C(=O)N3CCCNCCN5CCOCC5)N=C1 |
137,659,333 | CC(C)NCCCN1C2=C(C3=C(C1=O)C=C(C=C3)[N+](=O)[O-])C(=O)C4=C2N=CC(=C4)OC |
137,658,578 | CCNCCCN1C2=C(C3=C(C1=O)C=C(C=C3)[N+](=O)[O-])C(=O)C4=C2N=CC(=C4)OC |
155,810,440 | CCOC(=O)C1=C2C=CC=CN2C(=C1)C(=O)C3=CC(=C(C(=C3)OC)OC)OC |
42,612,744 | CCCCCCCC(=O)SCC/C=C/[C@@H]1CC(=O)NCC2=NC(=CS2)C3=N[C@@](CS3)(C(=O)N[C@H](C(=O)N1)C(C)C)C |
3,860,640 | CC1=C2C(=CC=C1)C(C(=O)N2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O |
121,416,169 | CS(=O)(=O)NC1=C(N=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=CC=C4)Cl)Cl |
122,195,227 | COC1=CC(=CC(=C1OC)OC)C2=NC=CC3=C2N=C(N3)C4=C5C=CNC5=CC=C4 |
122,195,228 | COC1=CC(=CC(=C1OC)OC)C2=NC=CC3=C2N=C(N3)C4=CC5=C(C=C4)C=CN5 |
71,715,374 | C1[C@@H]([C@H]([C@H]([C@@H]1NC2=CC=NC3=CC(=NN23)C4=CC(=CC=C4)SC(F)(F)F)O)O)COS(=O)(=O)N |
155,510,502 | CC1=CC2=C(C=CC=C2N1C3=NC4=C(CCCC4)C(=N3)NCC5=CC=CC=C5)C(=O)NCC#N |
155,530,177 | CC1=CC2=C(C=CC=C2N1C3=NC4=C(CCCC4)C(=N3)NCC5=CC=CC=C5)C(=O)NCC#C |
479,931 | CC1=C(C[C@]2(CC1)C(=C)C[C@@H]([C@@H](C2(C)C)Br)O)Cl |
25,168,990 | C[C@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=O)(=O)C4CC4)C5=CC=C(C=C5)NC(=S)NCCO |
24,938,735 | CC(C)[C@H]1C(=O)O[C@@H](CC(=O)NCC2=NC(=CS2)C3=N[C@@](CS3)(C(=O)N1)C)/C=C/CCS |
155,805,461 | CC(=O)N1C(=NC2=C(C1=O)C(C3=C(O2)C4=C(S3)C(=CC=C4)Cl)C5=CC=C(C=C5)Cl)C6=CC=C(C=C6)OC |
385,621 | CSC1=CC(=NC(=C1)C2=CC=CC=N2)C3=CC=CC=N3 |
31,510 | C1CCC(CC1)[Sn](=O)C2CCCCC2 |
122,521,777 | CC[C@H](C)[C@@H](C(=O)N(C)[C@H](C[C@H](C1=NC(=CS1)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@H](C)C(=O)OC)OC(=O)C)C(C)C)NC(=O)[C@H]3CCCCN3C |
379,285 | CCCC(=O)OCC1C(CC(O1)N2C=C(C(=O)NC2=O)F)O |
122,521,603 | CC[C@H](C)[C@@H](C(=O)N(C)[C@H](C[C@H](C1=NC(=CS1)C(=O)NC23C4C5C2C6C3C4C56C(=O)OC)OC(=O)C)C(C)C)NC(=O)[C@H]7CCCCN7C |
122,521,724 | CC[C@H](C)[C@@H](C(=O)N(C)[C@H](C[C@H](C1=NC(=CS1)C(=O)NC23CC(C2)(C3)C(=O)OC)OC(=O)C)C(C)C)NC(=O)[C@H]4CCCCN4C |
122,521,723 | 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)[C@H]4CCCCN4C)OC(=O)C)C(=O)OC |