PubChem CID
int64 1
120M
| SMILES
stringlengths 1
3.53k
|
|---|---|
172,636,033 | C(CCCOP(=O)(O)OC[C@H]([C@H]([C@H](COP(=O)(O)OC[C@H]([C@H]([C@H](CO)O)O)O)O)O)O)CCN |
172,636,034 | C(CCCOP(=O)(O)OC[C@H]([C@H]([C@H](COP(=O)(O)OC[C@H]([C@H]([C@H](COP(=O)(O)O)O)O)O)O)O)O)CCN |
172,636,035 | CCCCCCCCC(=O)OC[C@H](CS)OC(=O)CCCCCC |
172,636,036 | CC1=C(C(=C(C(=C1O)OC)OC)O)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C |
172,636,037 | CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCC)O)OC(=O)CCCCCCC |
172,636,038 | CC(C)CCC/C(=C/CC/C(=C/C=C/C(C)/C=C/C=C/C(C)CCCC(C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C |
172,636,039 | CCC/C(=C/CC/C(=C/CC1=C(C(=C(C(=C1O)OC)OC)O)C)/C)/C |
172,636,040 | CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCC)O |
172,636,041 | CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCC/C=C\CC |
172,636,042 | CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC)OC(=O)CCCCCCCCCCCCC)O)OC(=O)CCCCCC |
172,636,043 | CC(C)CCC/C(=C/CC/C(=C/C=C/C(C)/C=C/C=C/C(C)/C=C/CC(C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C |
172,636,044 | CCCCCCCCCCO[C@@H](C)OC |
172,636,045 | CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCC/C=C/C |
172,636,046 | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCO)OC(=O)CCCCCCCCC/C=C\CCCCCC |
172,636,047 | CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCC)COP(=O)(O)OC[C@@H](COP(=O)(O)OC[C@@H](COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC)O |
172,636,048 | C1[C@H]([C@@H](C(=O)O1)C=O)COP(=O)(O)O |
172,636,049 | C1C(=C(C(=O)O1)C=O)COP(=O)(O)O |
172,636,050 | CC(C)CCCCCCCCCC(=O)S |
172,636,051 | C[C@H](C1=CC=CC=C1)[C@@H](C(=O)S)N |
172,636,052 | C[C@H]1CCCN(C1)CC2=CN3C(=NN(C3=O)C4=CC=CC(=C4)[C@@]5(CCNC(=O)O5)C6CC6)C(=C2)C(F)(F)F |
172,636,053 | CCN1C=NC2=C(N=C(N=C21)N3CCN(CC3)C(=O)CN(CC)CC)NCC4=NC5=CC(=C(C=C5N4)Cl)Cl |
172,636,054 | CC[C@@H](C1=CC(=C(C(=C1)OC)OC)OC)C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCC3=CC(=C(C=C3)OC)OC)C4=CC(=CC=C4)OCCNC(=O)COCCOCCOCCNC(=O)C5=NC=C(C=C5)C6=CC7=C(C(=CN=C7C=C6)C(=O)NC)NC8=CC=CC=C8 |
172,636,055 | C1CCC(CC1)C2=CC=C(C(=O)N2)C(=O)N[C@H]3CS(=O)(=O)C=C3 |
172,636,056 | CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCN\1C2=CC=CC=C2C(/C1=C\C=C\C=C\C3=[N+](C4=CC=CC=C4C3(C)C)C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC.[Cl-] |
172,636,057 | CN1C=C(C=N1)C2=CC3=C(C=C2)SC4=C3C=CC=C4C5=CC=CC6=C5OC(=CC6=O)N7CCOCC7 |
172,636,058 | C1CCN(C1)CCN2C=C(C=N2)C3=CC4=C(C=C3)SC5=C4C=CC=C5C6=CC=CC7=C6OC(=CC7=O)N8CCOCC8 |
172,636,059 | CN1CCN(CC1)C2=CC3=C(C=C2)SC4=C3C=CC=C4C5=CC=CC6=C5OC(=CC6=O)N7CCOCC7 |
172,636,060 | CC1CC(NC2=CC3=C(C=C12)C(=C4C=C5C(CC([NH+]=C5C=C4O3)(C)C)C)C6=CC=CC=C6C(=O)N(C)CCCC(=O)O)(C)C.[O-]Cl(=O)(=O)=O |
172,636,061 | CC(=O)O[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CF)O)C)O)C)F |
172,636,062 | CC1=CC(=C(C(=C1)C)C2=C3C=CC=CC3=C(C4=CC=CC=C42)SCC(=O)O)C |
172,636,063 | CC1=CC(=C(C(=C1)C)C2=C3C=CC=C4C3=C(C5=CC=CC=C52)SCC4=O)C |
172,636,064 | CC1=CC(=C(C(=C1)C)C2=C3C=CC=C4C3=C(C5=CC=CC=C52)S/C(=C/6\C(=O)C7=CC=CC8=C(C9=CC=CC=C9C(=C87)S6)C1=C(C=C(C=C1C)C)C)/C4=O)C |