PUBCHEM_CID
float64 4
168M
| PUBCHEM_EXT_DATASOURCE_SMILES
stringlengths 1
819
|
---|---|
60,780 | CCC1=CC2C[C@@](C3=C(CN(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 |
431,962 | CCCCCCCCC(C)C(=O)N1CCCC1C(=O)N2C(CC(CC2C(=O)NC(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C(C)CC)C(=O)NC(C)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)NC(C)CN(C)CCO)C)CC(=O)CC |
327,044 | CN(C)CCN1C(=O)C2=CC=CC3=CC(=CC(=C32)C1=O)[N+](=O)[O-] |
5,477,210 | CCCCCCCC(=O)OC1C2C(=C(C1OC(=C)/C(=C/C)/C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCC)(C(C(=O)O3)(C)O)O |
10,308,522 | C1=CC(=CC(=C1)NC2=NC=CC(=N2)C3=C4C=CC=NN4N=C3)C#N |
10,173,796 | CN1CCN(CC1)C2=C(C=C(C=C2)NC3=NC=CC(=N3)C4=C5C=CC=NN5N=C4)C(F)(F)F |
10,215,776 | CCN(CC)CC1=CC=C(C=C1)NC2=NC=CC(=N2)C3=C4C=CC=NN4N=C3 |
73,240 | CC1=CNC2=C1C34CC3CN(C4=CC2=O)C(=O)C5=CC6=C7CCN(C7=C(C(=C6N5)OC)O)C(=O)C8=CC9=C1CCN(C1=C(C(=C9N8)OC)O)C(=O)N |
6,711,219 | 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)OC |
11,163,861 | COC1=CC(=CC(=C1)NC2=NC=CC(=N2)C3=C4C=CC=NN4N=C3)OC |
5,371,198 | C/C(=N\NC(=S)NC1CCCCC1)/C2=CC=CC=N2 |
6,539,361 | COC1=CC=CC(=C1)NC2=NC=CC(=N2)C3=C4C=CC=NN4N=C3 |
5,955,229 | C/C(=N\NC(=S)SCC1=CC=CC=C1)/C2=CC=CC=N2 |
5,359,060 | C/C=C(\C)/C1=CC(=O)C2=C(O1)C3=C(C=C2C)C(=O)C4=C(C3=O)C(=C(C=C4C5CC(C(C(O5)C)O)N(C)C)C6CC(C(C(O6)C)O)(C)N(C)C)O |
21,120,490 | CC(CN(C)C)NC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-].Cl |
325,912 | CCC1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)OC)O |
325,911 | COC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC(=O)OC)O)C2=NC5=CC=CC=C51 |
6,539,369 | C1COC2=C(O1)C=CC(=C2)NC3=NC=CC(=N3)C4=C5C=CC=NN5N=C4 |
388,300 | CC1=C(C(=O)O[C@H](C1)[C@@H](COC(=O)C)C2CCC3[C@@]2(CCC4C3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)C)COC(=O)C |
388,302 | C1=CSC=C1C(=O)C2=CC3=C(S2)C(=O)C4=C(C3=O)SC=C4 |
388,303 | CCC(=O)OC1=C2C=CSC2=C(C3=C1SC=C3)OC(=O)CC |
5,469,096 | CCOC1=C(C=C2/C(=N\OC)/C[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CC[C@@H]4O)C)O |
375,860 | C1OC2=C(O1)C=C3C(=C2)C(=O)C=C(N3)C4=CC=CC=C4F |
375,861 | C1OC2=C(O1)C=C3C(=C2)C(=O)C=C(N3)C4=CC(=CC=C4)F |
388,337 | B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)F)NC(=O)C2=CC=CC=N2)(O)O |
388,336 | B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CCC2=CC=CC=C2)(O)O |
388,335 | B([C@H](CC(C)C)NC(=O)[C@H](CCC1=CC=CC=C1)NC(=O)C2=NC3=CC=CC=C3C=C2)(O)O |
6,712,095 | CC1=C2[C@H](C(=O)[C@@]3(C(C[C@@H]4[C@](C3C([C@@](C2(C)C)(CC1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)O |
766,949 | C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC4=CC=CC=C43)C#N |
2,538 | CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O |
5,459,236 | C[C@H]1CCC/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O1)O)OC(=O)CN(C)C |
375,896 | C1CN(CCN1CCOCCO)C2=C(C3=C(C(=O)C=CC3=O)C(=C2Cl)O)O.Cl |
327,404 | CCC1=C(C(=NC(=N1)N)N)C2=CC(=C(C=C2)Cl)[N+](=O)[O-] |
375,901 | CC1=CC2=C(S1)C(=O)C3=C(C2=O)C=CS3 |
375,902 | C1=CSC2=C1C(=O)C3=C(C2=O)SC(=C3)C=O |
375,903 | C1=CSC2=C1C(=O)C3=C(C2=O)SC(=C3)CO |
375,904 | CC(=O)OCC1=CC2=C(S1)C(=O)C3=C(C2=O)C=CS3 |
375,905 | C1=CSC2=C1C(=O)C3=C(C2=O)C=C(S3)CCl |
5,458,171 | C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO.Cl |
431,594 | CCCCNCCCNCCCNC(=O)C1=CSC(=N1)C2=CSC(=N2)CCNC(=O)C(C(C)O)NC(=O)C(C)C(C(C)NC(=O)C(C(C3=CN=CN3)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)OC(=O)N)O)NC(=O)C6=C(C(=NC(=N6)C(CC(=O)N)NCC(C(=O)N)N)N)C)O.OS(=O)(=O)O |
135,430,424 | C/C=C/C=C/C1=CC2=CC3=C(C(=C2C(=O)N1)O)C4(CC3)C(=C5C(=C4O)C(=O)C6=C(C5=O)C(=O)C=C(C6=O)OC)O |
325,700 | COC1=CC(=CC2=C1OCO2)[C@H]3[C@@H]4[C@@H](CC5=CC6=C(C=C35)OCO6)COC4=O |
388,098 | CC1C(C(CC(O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@@H](CC[C@@]5([C@@H]4C=C[C@@]3(C2)O)O)C6=CC(=O)OC6)C)C=O)O)O |
596 | C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O |
155,232 | C1C2C(C(C=CC2=O)O)N3C14C(=O)N5C6C(CC5(C3=O)SS4)C(=O)C=CC6O |
31,239 | CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1.[Cl-] |
6,167 | CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC |
30,323 | 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)C)O)N)O |
5,702,041 | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CCC6C5CC[C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)C)C)C)O)O |
23,635,314 | C1COCCN1CCOC2=CC=C(C=C2)C3=CN=C(C=C3)CC(=O)NCC4=CC=CC=C4 |
5,702,042 | C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CCC6C5C[C@H]([C@]7([C@@]6(CC[C@@H]7C8=CC(=O)OC8)O)C)O)C)C)C)O)O |
2,871,966 | CC1=CC=C(C=C1)C(C2=C(C3=C(C=CC=N3)C=C2)O)NC(=O)C4=CC=CC=C4 |
25,235,411 | COC1=CC=C(C=C1)C2=CN=C(O2)C3=C(C=NC=C3)C4=CC(=CC=C4)OC |
376,224 | CC1=C(C(=O)C[C@]2(C1C[C@@H]3[C@]45C2[C@H](C([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)CC(C)C(F)(F)F)(OC5)C(=O)OC)O)O)C)O |
323,563 | 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)O)O |
54,607,317 | C[C@@H]1CCOC(=O)/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]1O)C)CO4 |
3,851,247 | CC(C)CC1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3CCCC3C(=O)NC(C(=O)NC(C(=O)N1)CCCN)C(C)C)CC4=CC=CC=C4)CC(C)C)CCCN)C(C)C)CC5=CC=CC=C5 |
60,148,385 | CC[C@H]1CN2CCC3=CC(=C(C=C3C2C[C@@H]1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.Cl |
5,484,390 | C/C(=N\NC(=S)N1CCCCC1)/C2=CC=CC=N2 |
155,815,987 | C1CCC(C1)C(=O)NC2=NN3C(=NN=C3S2)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F |
44,431,824 | C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=C(C4=CC=CC=C43)F)C#N |
5,361,900 | C/C(=N\NC(=S)N1CC2CCC(C1)CC2)/C3=CC=CC=N3 |
9,826,308 | COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C(=O)N)OCC4=CC=CC=C4C(F)(F)F)OC |
25,263,092 | COC1=C(C=C2C(=C1)N=CN2C3=CC(=C(S3)C(=O)N)OCC4=CC=CC=C4Cl)OC |
325,517 | CC1C(C(=O)C2(O1)CC3C(C2OC(=O)C)(CC45N3C(=O)C(N(C4=O)C)(SS5)CO)O)(C)C |
9,554,758 | C/C(=N\NC(=S)N1CCCCCCCCCCCC1)/C2=CC=CC=N2 |
24,202,429 | C[C@]12[C@H]([C@H](C[C@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC |
4,490 | CC1CCC(OC1C(C)C(=O)O)CC2CC(C(C3(O2)C(CC(O3)(C)C4CCC(O4)(C)C5C(CC(O5)C6C(CC(C(O6)(CO)O)C)C)C)C)C)OC |
5,477,096 | CC1CCOC(=O)/C=C/C=C/C(=O)OC2CC3C4(C2(C5(CCC6(C(C5O3)O6)C)COC(=O)C1OC(=O)C)C)CO4 |
54,604,529 | CC1C2CC(C(/C=C/C=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)C)C)C)OC)(NC(=O)O2)O |
54,708,127 | C/C=C(/C)\C(=O)O[C@@H]1[C@H](OC(C[C@H]1O)C2=C(C3=C(C=C2)[C@](C4CC5[C@H](C(=O)C(=C(C5(C(=O)C4=C3O)OC)O)C(=O)N)CC(=O)C6=CC=CC=C6O)(C)OC)O)C |
5,369,910 | C/C(=N\NC(=S)NC1=CC=CC=C1)/C2=CC=CC=N2 |
5,477,083 | CC1CCOC(=O)/C=C/C=C/C(=O)OC2CC3C4(C2(C5(CC(C(=CC5O3)C)O)COC(=O)C1O)C)CO4 |
431,194 | CC1C2CC(=O)OC3C24COC(C1O)(C4C5(C(C3OC(=O)C=C(C)C)C(=CC(=O)C5O)C)C)O |
6,364,602 | CCN1/C(=C/C(=C/C2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)/C)/SC5=C1C6=CC=CC=C6C=C5.[Br-] |
100,335 | CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C3=NC4=CC=CC=C4N3C |
376,181 | CC(=O)OC(CCC1(C(O1)COC2=CC=C(C=C2)CCNC(=O)C3=CC=CC=C3)C)C(C)(C)OC(=O)C |
325,730 | CC1=C[C@@H]2C(CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O2)O)O)C)COC(=O)CCl |
438,894 | C1=CC(=C2C(=C1NCCNC(=O)C(C(C(C(CO)O)O)O)O)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNC(=O)C(C(C(C(CO)O)O)O)O |
24,198,873 | CC1=CC(=C2C=CC3=C(C2=N1)C=CC4=C(C=C(N=C34)C)NCCCN(C)C)NCCCN(C)C.Cl |
330,973 | C[C@@H]1C[C@@H]2[C@H]([C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)CC(=O)O[C@H]4[C@H]5[C@@H](C[C@H]([C@H]6[C@]4(C(=O)C=C6)C)C)OC(=O)C5=C)C(=C)C(=O)O2 |
24,199,293 | CC1CC(C(C(/C=C(\C(C(/C=C\C=C(\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCCCl)/C)OC)OC(=O)N)/C)C)O)OC |
56,931,001 | C1=CC=C(C=C1)C(=O)NC2=NC=CC3=C2C=CN3C4=CC=CC(=C4)NC(=O)C5=CC(=C(C=C5)Cl)C(F)(F)F |
330,851 | COC1=C(C(=C2C(=C1)CC[C@@H](C3=CC(=O)C(=CC=C32)SC)NC(=O)C(F)(F)F)OC)OC |
54,612,219 | C1CCC(C(C1)[NH-])[NH-].C1CCC(C(C1)[NH-])[NH-].C1CCC(C(C1)[NH-])[NH-].[N+](=O)(O)[O-].[OH-].[OH-].[OH-].[Pt+4].[Pt+4].[Pt+4] |
5,351,307 | C/C(=N\NC(=S)N1CCC1)/C2=CC=CC=N2 |
70,692,460 | C1=CC=C(C=C1)C(=O)NC2=NC=CC3=C2C=CN3C4=CC=CC(=C4)NC(=O)C5=CC(=C(C=C5)Cl)Cl |
5,843,399 | C/C(=N\NC(=S)N(C)C)/C1=CC=CC=N1 |
25,268,906 | C1=CC2=C(C=CC(=C2N=C1)O)CN(CC3=CC=C(C=C3)C(F)(F)F)CC4=C5C=CC=NC5=C(C=C4)O |
135,539,077 | CCNC(=O)C1=NOC(=C1C2=CC=C(C=C2)CN3CCOCC3)C4=CC(=C(C=C4O)O)C(C)C |
44,187,362 | C1=CC(=C(C=C1I)F)NC2=C(C=CN=C2)C(=O)NC[C@@H](CO)O |
9,826,528 | C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)NOC[C@@H](CO)O |
5,494,319 | C/C(=N\NC(=S)N1CCCCCC1)/C2=CC=CC=N2 |
5,484,394 | C/C(=N\NC(=S)N1CCCC1)/C2=CC=CC=N2 |
44,259 | C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC |
70,694,505 | C1=CC=C(C=C1)C(=O)NC2=NC=CC3=C2C=CN3C4=CC=CC(=C4)NC(=O)C5=CC(=CC=C5)C(F)(F)F |
10,126,189 | CC1=[N+](C2=C(N1CCOC)C(=O)C3=CC=CC=C3C2=O)CC4=NC=CN=C4 |
6,851,740 | CC1=CC=C(C=C1)C(=O)N(CCCN)[C@@H](C2=NC3=C(C=CC(=C3)Cl)C(=O)N2CC4=CC=CC=C4)C(C)C |
6,711,227 | CC[C@@H](C)[C@H]1[C@@H](CC(=O)OC(C(=O)C(C(=O)NC(C(=O)N2CCCC2C(=O)N(C(C(=O)OC(C(C(=O)N1)NC(=O)C(CC(C)C)N(C)C(=O)C3CCCN3C(=O)C(C)O)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O |
388,674 | CC(C(=O)NC(CCC(=O)NCCCCNC1=C2C(=NC3=CC=CC=C31)C=CC=C2[N+](=O)[O-])C(=O)N)NC(=O)C(C)OC4C(C(OC(C4O)CO)OCC5=CC=CC=C5)NC(=O)C |