PUBCHEM_CID
float64 4
168M
| PUBCHEM_EXT_DATASOURCE_SMILES
stringlengths 1
819
|
|---|---|
1,387,536 | CC1=C(C=CC=C1Cl)NC(=O)C2=C(C3=CC4=C(CCCC4=O)N=C3S2)N |
283,138 | CC1C2=C(C3C(O1)CC(=O)O3)C(=O)C4=C(C2=O)C(=CC=C4)O |
126,565 | C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)O |
46,189,839 | CN(C(=O)N1C(SC(=N1)C2=C(C=CC(=C2)F)F)(CCCN)C3=CC=CC=C3)OC |
44,444,269 | CN1C(=CN=C1/C=C\2/C(=O)C3=CC=CC=C3O2)[N+](=O)[O-] |
44,444,297 | CN1C(=CN=C1/C=C\2/C(=O)C3=C(O2)C(=CC=C3)OC)[N+](=O)[O-] |
386,514 | CN(C)CCNC(=O)C1=CC=C(C2=CC3=CC=CC=C3N=C12)OC.Cl |
44,444,295 | CC1=C2C(=CC=C1)C(=O)/C(=C/C3=NC=C(N3C)[N+](=O)[O-])/O2 |
44,444,285 | CN1C(=CN=C1/C=C\2/C(=O)C3=C(O2)C=C(C=C3)OC)[N+](=O)[O-] |
91,973,278 | COC1=CC=C(C=C1)C2=C(NN=C2)C3=CC(=C(C(=C3)OC)OC)OC |
6,711,181 | CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)C)([C@]3([C@@H]([C@H](C([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C |
38,777 | CCS(=O)(=O)O.CC1(N=C(N=C(N1C2=CC(=C(C=C2)OCC3=CC(=CC=C3)C(=O)N(C)C)Cl)N)N)C |
285,095 | C1=CC=C(C=C1)[Pb](C2=CC=CC=C2)(C3=CC=CC=C3)Br |
285,033 | CC(C)(CCC[C@@](CC(=O)OC)(C(=O)O[C@H]1[C@H]2C3=CC4=C(C=C3CCN5[C@@]2(CCC5)C=C1OC)OCO4)O)O |
5,468,914 | CC1=NC2=C(C=C1)C(=O)C=C(N2)C3=CC(=CC=C3)Cl |
148,673 | COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42.Cl |
386,588 | CC1=CC2=C(NC(=CC2=O)C3=CC(=CC=C3)Cl)N=C1 |
44,195,571 | CC1(CC2=C(C(=O)C1)C(=NN2C3=CC(=C(C=C3)C(=O)N)NC4CCC(CC4)OC(=O)CN)C(F)(F)F)C |
422,111 | CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=O)C |
2,807,476 | C1=CC=C2C(=C1)C=CC3=C2OC(=C(C3C4=CC=CS4)C#N)N |
44,439,004 | COC1=CC=C(C=C1)C2=C(ON=C2)C3=CC(=C(C(=C3)OC)OC)OC |
44,439,006 | COC1=CC=C(C=C1)C2=C(C=NO2)C3=CC(=C(C(=C3)OC)OC)OC |
10,029,621 | C[C@H]1C(=C([C@H]2C#C/C=C\C#C[C@H]3[C@]14[C@]2(O4)C5=CC(=C6C(=C5N3)C(=O)C7=CC=CC=C7C6=O)O)OC)C(=O)OC |
378,011 | CC1=C2C=CN=C(C2=CC3=C1N(C4=C3C=C(C=C4)O)C)C(=O)NCCN(C)C.Cl |
148,802 | C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NC4=CC=C(C=C4)NS(=O)(=O)C5=CC=C(C=C5)N |
155,512,053 | COC1=CC(=CC(=C1)C2=NN(C=C2C3=CC=NC=C3)C4=CC=CC(=C4)NC(=O)NC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F)Cl |
378,074 | C1=CC2=C(C3=NC=CC4=C5C=CC(=CC5=NC(=C43)C2=O)Br)N=C1 |
2,250,489 | COC1=CC=CC(=C1)NC(=O)C2=C(C3=CC4=C(CCCC4=O)N=C3S2)N |
9,828,310 | CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H]1[C@H](C([C@@H](O1)N2C=CC(=NC2=O)N)(F)F)O |
299,664 | CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)O |
299,645 | CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C)(OC5)C(=O)OC)O)O)C)O |
24,194,755 | C[N+]1=C2C=C(C=CC2=C(C3=CC=CC=C31)NC4=CC=C(C=C4)NS(=O)(=O)CCCCN=C(N)N)N.Br.[Br-] |
155,528,737 | C1=CC=C(C=C1)C2=CC=C(S2)C3=CC=C(S3)C(=N)N |
299,517 | C1=NC(=C2C(=C(N(C2=N1)C3C(C(C(O3)CO)O)O)NN)C#N)N |
387,194 | C1=CC2=C(C3=NC=CC4=C5C=C(C=CC5=NC(=C43)C2=O)Br)N=C1 |
387,193 | CN(C)CCC1=C2C(=NC3=CC=CC=C31)C(=O)C4=C(C2=O)N=CC=C4 |
5,468,977 | CN(C)/C=C/C1=C2C(=NC3=CC=CC=C31)C(=O)C4=C(C2=O)N=CC=C4 |
871,153 | COC1=CC2=C(C=C1)C(=O)C=C(O2)C(Cl)(Cl)Cl |
17,325,420 | COC1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)CC4=CC5=C(C=C4)N=C(N5)C6=CC=C(C=C6)OC |
377,155 | CCN1CCN=C2C3=C(C=CC(=C3)OC)N4C=NC5=C4C2=C1C=C5 |
377,156 | COC1=CC2=C(C=C1)N3C=NC4=C3C5=C(C=C4)N(CCN=C25)CCO |
16,686,045 | CCCC[Sn-](CCCC)(CCCC)OC(=O)C(C)C |
25,842 | CCCC[Pb](CCCC)(CCCC)Cl |
5,351,247 | CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl-] |
296,105 | CCSC(=O)N1C(C=CC2=C1C=CC(=C2)OC)C#N |
5,468,976 | CN(C)/C=C/C1=C2C(=NC3=CC=CC=C31)C(=O)C4=CC=CC=C4C2=O |
425,430 | CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C4=CC=CC=C43)C(=O)NC(CCC(=O)O)C(=O)O |
5,383,620 | C/C=C/1\C[C@@H]2C(NC3=CC(=C(C=C3C(=O)N2C1)OC)O)OC |
91,518 | CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)OC(=O)C)C)COC(=O)C |
46,207,586 | C1=CC(=CC(=C1)F)NC(=O)NC2=CC=C(C=C2)C3=CSC4=C3C(=NC=C4C5=CN(N=C5)CCO)N |
387,284 | CC1=CC2=C(C(=O)C3=C(C2=O)C(OC4C3OC(=O)C4)(C)C)N=C1 |
300,936 | C[Sn](C)(C)SC(=S)N1CCOCC1 |
54,598,405 | CC1=C2C=CN=CC2=C(C3=C1N(C4=CC=CC=C43)CCCN)C.Cl |
155,812,962 | CC1=CC(=NN1C2=NN=C3N2N=C(CS3)C4=CC=C(C=C4)OC)C |
54,610,484 | CC1=C2C=CN=CC2=C(C3=C1N(C4=C3C=C(C=C4)OC)CCCN)C.Cl |
123,617 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5OC)N=C4C3=C2)O |
300,573 | C1=CC=C2C(=C1)C=CC=C2C3NC4=C(C=C(C=C4)Cl)C(=O)N3 |
300,572 | C1=CC=C(C=C1)COC2=CC=CC(=C2)C3NC4=CC=CC=C4C(=O)N3 |
300,567 | C1=NC(=C2C(=C(N(C2=N1)C3C(C(C(O3)CO)O)O)N)C#N)N |
5,458,385 | C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@]2(C(=O)N[C@H]4CC5=CC=CC=C5)OC(=O)O/C=C/[C@@](C1=O)(C)O)C)C |
86,288,942 | CCC1=C[C@H]2C[C@@](C3=C(CN(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 |
295,934 | CC1=CC(=O)NC2=C1C(=O)C3=C(C2=O)N(C(=O)C=C3C)C |
386,904 | CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C#N)C3=CC=CO3)C |
23,645,070 | CNCC#CC1=C(C=CC2=C1/C(=C/C3=C(C=CN3)OC)/C(=O)N2)F |
386,890 | CC1=CC2=C(C=C1)C(=C(C(=O)C2=O)C)C3=C(C(=O)C(=O)C4=C3C=CC(=C4)C)C |
9,823,288 | COC1=C(NC=C1)/C=C\2/C3=C(C=CC(=C3C#CC4(CCNCC4)O)F)NC2=O |
5,467,768 | CC1=NC2=C(C=C1)C(=O)C=C(N2)C3=CC=CC=C3 |
377,425 | CC1=CC2=C(NC(=CC2=O)C3=CC=CC=C3)N=C1 |
377,426 | CC1=C2C(=O)C=C(NC2=NC=C1)C3=CC=CC=C3 |
54,686,377 | CC1=CCCC([C@@]12CC3=C4C2=C(C=C(C4=C(C5=C3[C@@H]([C@]6(CC(=O)C(=C([C@]6(C5=O)O)O)C(=O)N)O)O)O)O)OC)(C)C |
377,427 | C1=CC=C(C=C1)C2=CC(=O)C3=C(N2)N=CC=C3 |
148,674 | COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42.CS(=O)(=O)O |
12,254,669 | CC1=CC=CC2=C(C3=CC=CC=C3N=C12)NC4=C(C=C(C=C4)NS(=O)(=O)C)OC.Cl |
24,193,683 | CC1=C2C=C[N+](=CC2=C(C3=C1N(C4=C3C=C(C=C4)OC)C)C)C.[I-] |
3,086,380 | CC1=C2C=C[N+](=CC2=C(C3=C1NC4=C3C=C(C=C4)OC)C)C.[I-] |
24,193,640 | CC1=C(C=CC(=C1)N(CCCCl)CCCCl)C=NC2=CC(=CC=C2)Cl.Cl |
54,606,606 | C1=C(C2=C(N=CN=C2N1C3C(C(C(O3)CO)O)O)NO)/C(=N\O)/N.Cl |
290,525 | COC1=CC=CC2=C1N=C3C=C(C=CC3=C2NC4=C(C=C(C=C4)NS(=O)(=O)C)OC)Cl.CS(=O)(=O)O |
10,257,261 | CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Br-] |
377,395 | CCOC1=CC=CC(=C1)C2=CC(=O)C3=CC4=C(C=C3N2)OCO4 |
3,745,174 | COC1=CC=C(C=C1)C(C2=CNC3=C2C=C(C=C3)Br)C4=CNC5=C4C=C(C=C5)Br |
5,327,654 | CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CNC5=CC=CC=C54 |
5,281,304 | CC1=C(C(=O)C[C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)/C=C(\C)/C(C)C)(OC5)C(=O)OC)O)O)C)O |
25,183,872 | B([C@H](CC(C)C)NC(=O)CNC(=O)C1=C(C=CC(=C1)Cl)Cl)(O)O |
155,813,013 | CN(C(=S)C1=CC=CC=C1)[N-]C(=O)CC(=O)[N-]N(C)C(=S)C2=CC=CC=C2.[Cu+2] |
155,808,214 | CCOC(=O)C1=CC2=C(N1CC3=CC(=C(C(=C3)OC)OC)OC)C4=C(CCC2)C=NO4 |
16,686,044 | CCCC[Sn-](CCCC)(CCCC)OC1=CC(=C(C=C1Cl)Cl)Cl |
33,463 | COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC(=O)CCl |
438,692 | CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2C4C5=C(C(=CC=C5)O)C(=O)C6=C4C=C(C=C6O)C)C=CC=C3O |
3,025,986 | CC(C)(C)C1=CN=C(O1)CSC2=CN=C(S2)NC(=O)C3CCNCC3 |
9,570,560 | 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(=N/NC(=O)C6=CC=CC=C6)/C)O)N)O.Cl |
25,262,792 | C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=CC=C4)C(=O)NC)N5CCOC[C@@H]5C |
5,468,960 | CCOC1=C(C=C2/C(=N\O)/C[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CC[C@@H]4O)C)O |
5,327,685 | CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=C4C=CC(=C5)OC)C |
5,874,389 | C1=CC=C2C(=C1)C=CN=C2/C=N\NC(=S)N |
5,327,683 | CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=C4C=CC(=C5)Cl)C |
54,603,534 | C[C@@H]1/C=C/C(=C[C@H]2C=C[C@@H]3[C@H]([C@]2(/C=C/C(=C\C=C\C(=O)O[C@H]1/C(=C/[C@@H](C)NC(=O)C)/C)/C)C)C[C@@H](C[C@@H]3OC(=O)N)OC)C |
30,840 | CC1=CC(=C2C(=C1O)C(=O)C34C5C6C(C3C(=O)C7=C(C8=C(C=C(C(=C8C(=O)C67C(C5O)C(=O)C4=C2O)O)C)O)O)O)O |
65,411 | CC(C)[C@@]12[C@@H](O1)[C@H]3[C@@]4(O3)[C@]5(CCC6=C([C@@H]5C[C@H]7[C@]4(C2=O)O7)COC6=O)C |
46,907,787 | CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C |