PUBCHEM_CID
float64 4
168M
| PUBCHEM_EXT_DATASOURCE_SMILES
stringlengths 1
819
|
---|---|
11,538,455 | CN1C=C(C2=CC=CC=C21)CNCC3CCN(CC3)C4=NC=C(C=N4)C(=O)NO |
9,821,433 | C[C@@H]1CC[C@H]2[C@H]([C@@H](O[C@H]3[C@@]24[C@H]1CC[C@@](O3)(OO4)C)OC(=O)CCC(=O)O)C |
9,877,265 | CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@](C3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)O |
51,371,318 | C[C@@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)OC\2CC(C(C(CC(=O)CC(CC(CC(CC(=O)CCCC(=O)CC(=O)OC(C(/C=C/C=C/C=C/C=C/C=C/C=C/C=C2)C)C(C)CC(C)C(CC(=O)C3=CC=C(C=C3)N)O)O)O)O)O)C(=O)O)O)N)O)O |
12,310,598 | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)OC)O |
317,839 | CC12CCC3C(C1(CC(C2C4=COC(=O)C=C4)O)O)CCC5(C3(CCC=C5)C=O)O |
9,884,685 | C1COCCN1C2=NC(=NC3=C2OC4=C3C=CC=N4)C5=CC(=CC=C5)O |
54,607,189 | CC1CC(C(C(C=C(C(C(/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)N)/C)OC)OC(=O)N)C)C)O)OC |
26,596 | CCCCC1=CC2=C(C=C1)N=C(N2)NC(=O)OC |
429,598 | CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2C(C3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)OC)C)C |
9,832,825 | CC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O |
5,351,276 | CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)N(C)C)O.Cl |
65,348 | C[C@H]1[C@@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.Cl |
318,768 | C1=CC=C(C=C1)SC2=C(N=C(C(=C2SC3=CC=CC=C3)SC4=CC=CC=C4)C#N)C#N |
32,874 | CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O.Cl |
318,696 | C[C@]12CC[C@H]3[C@H]([C@]1(CCC2C4=CC(=O)OC4)O)CCC5=C[C@H](CC[C@]35C=O)OC6C(C(C(CO6)OC7C(C(C(C(O7)CO)O)O)O)O)O |
60,699 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC(=C5CN(C)C)O)N=C4C3=C2)O.Cl |
45,114,178 | C[C@]12CCC3C([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CCC5=C[C@H](CC[C@]35C)OC6C(C(C(C(O6)O)O)O)O |
3,685 | CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O |
68,837 | CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)CO)O)N)O |
387,852 | C1=CC=C(C=C1)C2=C3C=CC(=N3)C(=C4C=CC5=C(C6=NC(=C(C7=CC=C2N7[P+](N45)(OCCO)OCCO)C8=CC=CC=C8)C=C6)C9=CC=CC=C9)C1=CC=CC=C1.[Cl-] |
10,293,974 | CCN(CC)C1=CC2=C(C=C1)C(C(=C(O2)N)C#N)C3=CC4=C(C(=C3)OC)OCO4 |
4,366,047 | CC1C(C(C(C(O1)NC2=NC=NC3=C2NC=N3)O)O)NC(=O)CNC(=O)CCCCCCCCCCCCC(C)C |
3,334 | COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3 |
54,600,468 | CN1C(=CN=C1/C=C\2/CC3=C(C2=O)C=C(C=C3)OCCN(C)C)[N+](=O)[O-].OS(=O)(=O)O |
24,197,836 | CC1C(C(CC(O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)COC)O)N)O.Cl |
155,814,474 | CC1=CC(=C(C=C1)NC(=O)N2C(=CC(=N2)/C=C/C3=CC(=C(C=C3)O)OC)/C=C/C4=CC(=C(C=C4)O)OC)C |
155,806,818 | COC1=C(C=CC(=C1)/C=C/C2=CC(=NN2C(=O)NC3=CC(=C(C=C3)F)Cl)/C=C/C4=CC(=C(C=C4)O)OC)O |
135,440,402 | COC1=C(C=CC(=C1)/C=C/C2=CC(=NN2C3=CC=CC=C3)/C=C/C4=CC(=C(C=C4)O)OC)O |
71,763,189 | C1C/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O[C@H](C1)CCO)O)O |
71,763,648 | C1C/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O[C@H](C1)CCC3=CC=CC=C3)O)O |
388,014 | CC1=NC2=C(O1)C(=O)C3=CC=CC=C3C2=NC4CCCCC4N.CC(=O)O |
71,763,191 | COCC[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)O |
137,655,794 | COC1=CC=CC=C1CNCCCN2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C(=O)N(C5=O)CCCNCCCCNCCCN)C2=O |
57,327,694 | CN(C)CCN1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C(=O)N(C4=O)CCN=C=S)C1=O |
9,573,626 | CC1OC(CC(C1O)N)OC2C3=C(C(=C4C(=O)C5=C(C(=O)C4=C3O)C(=CC=C5)OC)O)CC(C2)(O)/C(=N/NC(=O)CCCCC(=O)N/N=C(/C6(CC7=C(C(=C8C(=O)C9=C(C(=O)C8=C7O)C=CC=C9OC)O)C(C6)OC1OC(C(C(C1)N)O)C)O)\C)/C |
387,979 | C[C@H]1[C@@H](CC[C@](O1)([C@@](C)(C(=O)N[C@H]2[C@@H](OC(=O)[C@H](N(C(=O)[C@@H]3CCC=NN3C(=O)CNC(=O)[C@@H](N(C(=O)[C@H]4CCCNN4C2=O)O)COC)O)C)C(C)C)O)O)CC(C)C |
42,648,316 | COC1=CC(=CC2=C1OCO2)C3C4=CC5=C(C=C4NC6=C3C(=O)OC6)OCO5 |
46,949,030 | COC1=CC2=C(C=C1)C(C3=C(N2)COC3=O)C4=CC5=C(C(=C4)OC)OCO5 |
46,949,029 | COC1=CC2=C(C=C1)NC3=C(C2C4=CC5=C(C(=C4)OC)OCO5)C(=O)OC3 |
46,949,031 | COC1=C(C=C(C=C1)C(=O)C2=CC3=C(C(=C2)OC)OCO3)O |
71,763,192 | C1C/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O[C@H](C1)CCOCC3=CC=CC=C3)O)O |
57,524,026 | COC1=CC(=CC(=C1)C(F)(F)F)C2=NN(C=N2)/C=C\C3=NN=CO3 |
322,238 | CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)O)C)COC(=O)C |
53,495,165 | CC(C)OC(=O)/C=C\N1C=NC(=N1)C2=CC(=CC(=C2)OC)C(F)(F)F |
11,152,667 | C1C[C@@H](CNC1)NC(=O)C2=C(C=C(S2)C3=CC(=CC=C3)F)NC(=O)N |
10,461,508 | CC[C@@H]1C(=O)N(C2=CN=C(N=C2N1C(C)C)NC3=C(C=C(C=C3)C(=O)NC4CCC(CC4)N5CCN(CC5)CC6CC6)OC)C |
54,720,821 | CC1=CC(=C(N1C2=CC=CC=C2)C)/C=C/C3=[N+](C4=C(C=C3)C=C(C=C4)N(C)C)C.C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)[O-])[O-])C(=O)O |
25,256,150 | CN1C2=C(C=C(C=C2)OC3=NC=C(C=C3)N(C)C(=O)C4=CC=C(C=C4)C(F)(F)F)C=C1C(=O)N5CCN(CC5)CC6=CC=C(C=C6)OC(F)F |
388,029 | C1=CC(=CC2=NC3=C(C=C21)NC4=C3C=CC(=C4)N)N |
388,028 | CC(=O)C1=CC2=C(S1)C(=O)C3=C(C2=O)C=CS3 |
16,132,496 | CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)CC3=CC=C(C=C3)O)CCC(=O)O)CC(=O)O)CC4=CC=CC=C4)CC5=CC=CC=C5)CC6=CC=CC=C6 |
388,026 | CC(C1=CC2=C(S1)C(=O)C3=C(C2=O)SC=C3C(C)O)O |
9,962,911 | CC[C@@]1(CC2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(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)O.OS(=O)(=O)O |
388,025 | CC(C1=CC2=C(S1)C(=O)C3=C(C2=O)SC=C3)OC(=O)C |
388,024 | CC(C1=CC2=C(S1)C(=O)C3=C(C2=O)SC=C3)O |
388,023 | CC(=O)C1=CC2=C(S1)C(=O)C3=C(C2=O)SC=C3 |
446,541 | CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O |
12,420 | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@H]([C@@]3(C4[C@@H](C[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)O)CO)O)O)O)O |
2,154 | C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N |
4,212 | C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO |
322,357 | CC1=CC(=O)C(C2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)CC(C)C)(OC5)C(=O)OC)O)O)C)O |
46,949,594 | COC1=CC(=CC2=C1OCO2)C3C4=C(C=C5CCCC5=C4)NC6=C3C(=O)OC6 |
46,227,182 | COC1=CC=C(C=C1)C2=C(ON=C2C3=CC(=C(C(=C3)OC)OC)OC)N |
46,949,815 | COC1=CC=C(C=C1)C2=C(ON=C2C3=CC4=C(C(=C3)OC)OCO4)N |
57,404,230 | COC1=CC2=C(C=C1)C(C3=C(O2)COC3=O)C4=CC5=C(C(=C4)OC)OCO5 |
5,352,030 | CC1CC(=O)OC[C@]23C[C@@H](C(=C[C@H]2O[C@@H]4C[C@H]([C@]3([C@@]45CO5)C)OC(=O)/C=C\C=C\C(OCC1O)C(C)O)C)O |
46,700,756 | COC1=C(C(=CC=C1)OCCCN)C2=CC(=NN2)NC3=NC=C(N=C3)C#N |
155,808,314 | C1=CC=C2C(=C1)C(=CN2S(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)C(=O)NC4=CC=NC=C4 |
3,001,029 | C[C@@]1(C[C@@H](C2=C(C3=C(C=C2C1)C(=O)C4=C5C(=CC(=C4C3=O)O)[C@@]6([C@@H]([C@H]([C@@H]([C@H](O5)O6)O)N(C)C)O)C)O)OC)O |
5,458,528 | CC1C(C(CC(O1)OC2CC(OC(C2O)C)OC3=CC4=CC5=C(C(=O)[C@H]([C@@H](C5)[C@@H](C(=O)[C@H]([C@@H](C)O)O)OC)OC6CC(C(C(O6)C)O)OC7CC(C(C(O7)C)O)OC8CC(C(C(O8)C)OC)O)C(=C4C(=C3C)O)O)O)O |
320,696 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)O)C)CO |
5,974 | CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-] |
5,702,227 | C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O.C1=CC(=CC(=C1)N)C(=C2C=CC(=N)C=C2)C3=CC(=CC=C3)N |
3,926,765 | COC1=C(C=CC(=C1)NS(=O)(=O)C)CC2=C3C=CC=CC3=NC4=CC=CC=C42 |
4,622 | CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC |
60,148,415 | CC[C@H]([C@H]1CC[C@@H]([C@@H](O1)[C@@H](C)[C@@H]([C@H](C)C(=O)[C@H](CC)[C@@H]2[C@H](C[C@H](C3(O2)C=C[C@H]([C@@]4(O3)CC[C@@](O4)(C)[C@H]5CC[C@@]([C@@H](O5)C)(CC)O)O)C)C)O)C)C(=O)O.[Na+] |
11,351,021 | CCC[C@@H](C1=CN=CC=C1)NC2=NC(=NC=C2C)C3=CC(=C(C=C3)NC(=O)NCC)OC |
2,929 | C1=CC=C2C(=C1)C(=CN2CC3=CC=C(C=C3)Cl)C(=O)C(=O)NC4=CC=NC=C4 |
135,488,762 | C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=S)N/N=C/C3=CC=CC=C3O |
5,351,236 | CC[C@]1(C[C@@H](C2=C([C@H]1OC3CC(C(C(O3)C)O)N(C)C)C(=C4C(=C2O)C(=O)C5=C(C4=O)C=CC=C5O)O)OC6CC(C(C(O6)C)O)N(C)C)O |
5,476,867 | CC1CC(=O)OCC23CC(C(=CC2OC4CC(C3(C45CO5)C)OC(=O)/C=C/C=C/C(OCC1O)C(C)O)C)O |
51,138,378 | COC1=CC=C(C=C1)/C=C(\C#N)/C2=CC3=C(C(=C2)OC)OCO3 |
60,148,410 | CC[C@]1(CC[C@@H](O1)[C@@]2(CCC3(O2)C[C@@H]([C@H]([C@H](O3)[C@H](C)[C@H]([C@H](C)C(=O)O)OC)C)O)C)C4[C@H](C[C@@H](O4)C5[C@H](C[C@H]([C@@](O5)(CC)O)C)C)C.[Na+] |
6,197 | C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C |
5,702,211 | C1[C@H]([C@H](OC1N2C=C(C(=O)NC2=O)F)CO)O |
5,469,061 | CC/1CC(OC(=O)C(NC(=O)C(N(C(=O)CNC(=O)C(C/C(=C1)/C)C)C)CC2=CC(=C(C=C2)O)I)C)C |
5,469,060 | CC/1CC(OC(=O)C(NC(=O)C(N(C(=O)C(NC(=O)C(C/C(=C1)/C)C)C)C)CC2=CC(=C(C=C2)O)I)C)C |
11,707,110 | CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC=CC(=C4)NC(=O)C)C5CC5 |
16,719,221 | CC1=C(C(=O)OC2=C1C=CC(=C2)OC3=NC=CC=N3)CC4=C(C(=NC=C4)NS(=O)(=O)NC)F |
11,556,711 | CC(C)C[C@@H](C(=O)[C@]1(CO1)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC3=CC=CC=C3)NC(=O)CN4CCOCC4 |
49,867,936 | B1(OC(=O)CC(O1)(CC(=O)O)C(=O)O)[C@H](CC(C)C)NC(=O)CNC(=O)C2=C(C=CC(=C2)Cl)Cl |
452,548 | COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)CO[C@H](O7)C8=CC=CS8)O)O |
44,516,953 | CN(C)C1CCN(CC1)C(=O)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C4=NC(=NC(=N4)N5CCOCC5)N6CCOCC6 |
5,358,646 | C[C@@H]([C@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2(C5(CC[C@@]6([C@H]([C@H]5O3)O6)C)COC(=O)[C@@H]7[C@](O7)([C@H](CO1)O)C)C)CO4)O |
5,358,645 | C[C@H]([C@H]1/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2(C5(CCC6([C@H]([C@H]5O3)O6)C)COC(=O)[C@@H]7[C@](O7)([C@H](CO1)O)C)C)CO4)O |
21,678,373 | CC1=C[C@@H]2[C@@]3(C[C@H]1O)COC(=O)[C@@H]4[C@](O4)([C@H](CO[C@H](/C=C/C=C\C(=O)O[C@H]5[C@]3(C6(CO6)[C@@H](C5)O2)C)[C@@H](C)O)O)C |
135,992,026 | CC1=C(SC(=C1)C(=O)NC(CCC(=O)O)C(=O)O)CCC2CC3=C(NC2)N=C(NC3=O)N |
57,748,689 | CC[C@@H](C)NC1=C(C=C(C(=C1)C(=O)NC2CC3CCC(C2)N3C4=NC=C(C=C4)C(=O)C5CC5)C)C(=O)N |
5,857,314 | COC(=O)/C=C/C1=CC2=C(C(=C1)O)OC(C2C(=O)OC)C3=CC(=C(C=C3)O)O |