PUBCHEM_CID
float64 4
168M
| PUBCHEM_EXT_DATASOURCE_SMILES
stringlengths 1
819
|
---|---|
146,250,992 | C[C@@H]1CN2[C@@H](CCOC3=C(C(=C(C4=C3C2=NC=N4)F)C5=C(C=CC=C5F)O)Cl)CN1C(=O)C=C |
387,610 | COC1=CC2=C(C=C1)C3=C(CO2)C(=O)C4=CC=CC=C4O3 |
9,821,374 | COC1=CC2=C(C=C1)C(C3=C(N2)COC3=O)C4=CC(=C(C(=C4)OC)OC)OC |
308,141 | CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O |
10,109,587 | COC1=CC2=C(C=C1)C(C(=C(O2)N)C#N)C3=CC(=C(C(=C3)OC)OC)OC |
59,430,402 | COC1=CC=C(C=C1)C2=NNN=C2C3=CC(=C(C(=C3)OC)OC)OC |
308,111 | C1=CC(=C(C=C1NCC2=C(C3=C(C=C2)N=C(N=C3N)N)Cl)Cl)Cl |
42,640 | CN1CCN(CC1)C2=CC=C(C3=NO[N+](=C23)[O-])[N+](=O)[O-] |
54,608,935 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)/C=N\NC(=O)C(CC6=CC=C(C=C6)O)N)O.Cl |
307,683 | CCOC(=O)C1=CC=C(C=C1)NC(=O)NC2=NC=CS2 |
155,811,395 | COC1=C(C=CC(=C1)/C=C/C2=CC(=NN2C(=O)NC3=CC=CC=C3Cl)/C=C/C4=CC(=C(C=C4)O)OC)O |
135,565,545 | CN1C=C(C=N1)C2=C3C=NNC(=O)C4=C3C(=CC(=C4)NC(=O)[C@@H](C5CCCCC5)N)N2 |
71,761,860 | C1C/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O[C@H](C1)C(F)(F)F)O)O |
12,003,241 | CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)N3CC4=CN=C(N=C4N(C3=O)C)NC5=CC(=NN5C)C |
376,765 | CC1(C2CCC1(C(=O)C2(Br)Br)C)C |
136,226,140 | CCCCCOC(=O)C1=C(NC(=C1C)/C=C\2/C(=CC(=N2)C3=CC=CN3)OC)C |
136,226,144 | CCCCCCCCCCCCCOC(=O)C1=C(NC(=C1C)/C=C\2/C(=CC(=N2)C3=CC=CN3)OC)C |
71,263,684 | CC1=C(C2=C(N1)C=C(C=C2)F)C3=NC4=C5C=CC=NC5=C6C(=C4N3)C=CC=N6 |
6,069,240 | C1=CC2=C(C=CN=C2/C=N\NC(=S)N)C(=C1)N |
54,608,425 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)/C=N\NC(=O)C(CO)N)O.Cl |
54,608,402 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)/C=N\NC(=O)C(CC(C)C)N)O.Cl |
54,608,835 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)/C=N\NC(=O)C(CCSC)N)O.Cl |
9,571,975 | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)C/C(=N\O)/C4=CC(=C(C=C34)OCC(F)(F)F)O |
11,176,685 | C1=CC=C2C(=C1)N=C(N2CC(=O)C3=CC=C(C=C3)N)C4=NON=C4NCCC#N |
5,357,974 | CC1CC(CC(C(/C(=C/C=C/CC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)/C#N)O)C)C |
155,813,040 | CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O[C@H](C1O[Si](C)(C)C(C)(C)C)N2C=NC3=C(N=CN=C32)NC(=O)NC4=CC=CC=C4)CNC(=O)NC(=O)NC(=O)CI |
16,739,650 | CN1C/C=C/CCOC2=CC=CC(=C2)C3=NC(=NC=C3)NC4=CC=CC(=C4)C1 |
54,608,429 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)/C=N\NC(=O)C[N+]6=CC=CC=C6)O.[Cl-] |
54,608,414 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)/C=N\NC(=O)C(=O)N)O.Cl |
155,806,762 | CC[C@@]1(CC2CC(C3=C(CCN(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=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O |
54,608,412 | CCC(C)C(C(=O)N/N=C\C1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=CC=CC=C51)N.Cl |
54,601,571 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)/C=N/NC(=O)C6=CC=C(C=C6)N)O.Cl |
73,621 | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)O)O)O)C |
54,608,408 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)/C=N\NC(=O)C(CC6=CNC7=CC=CC=C76)N)O.Cl |
54,608,937 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)/C=N\NC(=O)C(CC6=CN=CN6)N)O.Cl |
54,608,406 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)/C=N\NC(=O)C6CCCN6)O.Cl |
54,608,404 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)/C=N\NC(=O)CN)O.Cl |
155,813,061 | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CCC4[C@@H]3C(C[C@]5([C@@]4(CC[C@@H]5C6=COC(=O)C=C6)O)C)O)C)O)O)O |
54,608,427 | CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)/C=N\NC(=O)C(C)N)O.Cl |
54,575,622 | CC1(C=CC2=C(O1)C=CC(=N2)CN(C3CCC3)S(=O)(=O)C4=CC(=C(C=C4)OC)OC)C |
11,548,630 | C1CC(=O)N(OC1)CC2=CC(=C(C(=C2F)F)NC3=C(C=C(C=C3)I)F)C(=O)NOCCO |
155,812,989 | COC1=C(C=C(C=C1)C2=CSC3=C2N4C=CC=C4C3=O)[O-] |
46,926,350 | CCC1=C2N=C(C=C(N2N=C1)NCC3=C[N+](=CC=C3)[O-])N4CCCC[C@H]4CCO |
45,259,014 | C1=CC=C2C(=C1)N=C(N2CC(=O)C3=CC=C(C=C3)NC(=O)[C@H](CCCCN)N)C4=NON=C4NCCC#N |
45,375,953 | CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC4=C(C=C3)OC(=N4)N)N |
302,576 | C1=NC(=C2C(=C(N(C2=N1)C3C(C(C(O3)CO)O)O)NN)C(=O)N)N |
17,648 | CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC)OC |
5,995,822 | C1=CC2=C(C=CN=C2/C=N\NC(=S)N)C(=C1)C(C(C(F)(F)F)(F)F)(F)F |
426,244 | CCC1=C(C=CC2=C1C(=NC(=N2)N)N)CNC3=CC=C(C=C3)C(=O)NC(CC(=O)O)C(=O)O |
155,813,026 | CC[C@H](C)[C@@H]1[C@H](CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)N[C@@](C)([C@H](CC(C)C)N)O)C)CC3=CC=C(C=C3)OC)C)CC(C)C)C)C(C)C)O |
387,437 | B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC2=CC=CC=C21)NC(=O)N3CCOCC3)(O)O |
135,564,985 | CC(C)C1=C(C=C(C(=C1)C2=NNC(=O)N2C3=CC4=C(C=C3)N(C=C4)C)O)O |
4,033,014 | C1=NC(=C2C(=C(N(C2=N1)C3C(C(C(O3)CO)O)O)N)C(=S)N)N |
301,751 | CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)C)O)O)O)C |
135,539,594 | C[N+]1=C(SC2=CC=CC=C21)/C=C\C=C\N3CCCCC3.[I-] |
6,385,691 | CC\1C2C(CC/C1=C/C(=O)OCCNC)C3(CCCC(C3CC2O)(C)C(=O)OC)C |
24,195,306 | C[C@@H]\1[C@H]2[C@H](CC/C1=C\C(=O)OCCNC)[C@]3(CC[C@@H]([C@]([C@@H]3C(=O)[C@@H]2O)(C)C(=O)OC)O)C.Cl |
4,477 | C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O |
2,327,500 | CN1C/C(=C\C2=CC(=C(C(=C2)OC)OC)OC)/C(=O)/C(=C/C3=CC(=C(C(=C3)OC)OC)OC)/C1 |
387,439 | B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC2=CC=CC=C21)NS(=O)(=O)C3=CC=CC4=C3N=CC=C4)(O)O |
10,288,191 | CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)F)C(=O)NOCCO |
25,254,071 | CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C(N=C4)N)CN5CCN(CC5)C(=O)[C@H](C)O |
25,167,777 | COC1=C(C=C(C=N1)C2=CC3=C(C=CN=C3C=C2)C4=CN=NC=C4)NS(=O)(=O)C5=C(C=C(C=C5)F)F |
12,315,013 | C[C@@H]1CCOC(/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4)C(C)O |
54,599,389 | C.C[C@@H]1CCOC(=O)/C=C/C=C\C(=O)O[C@@H]2C[C@H]3[C@]4([C@@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4 |
11,749,858 | CN(C)CC1=C(OC2=CC=CC=C21)C(=O)NCCOC3=CC=C(C=C3)C(=O)NO |
24,800,541 | B([C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)C1=CC=CC(=N1)C2=CC=CC=C2)(O)O |
21,144,608 | CCCCCCCCCCCC[N+]1(CCCC(C1)C)CCCCCCCCCCCC.[Br-] |
42,648,106 | COC1=CC=C(C=C1)C2=NSC3=C2NC(=O)CC3C4=CSC=C4 |
387,447 | B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O |
387,445 | B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC2=CC=CC=C21)NC)(O)O.Cl |
387,444 | B([C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC3=CC=CC=C32)NC(=O)N4CCOCC4)(O)O |
135,565,635 | CC(C)N1C2=NC=NC(=C2C(=N1)C3=CC4=C(N3)C=CC(=C4)O)N |
387,440 | B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC2=CC=CC=C21)N)(O)O.Cl |
304,907 | CCOC(=O)C1=CC=C(C=C1)NC2=C(C(=C(S2)C(=O)C3=CC(=CC=C3)[N+](=O)[O-])N)C#N |
311,912 | C[As](C)SCC1C(C(C(C(O1)O)O)O)O |
42,559 | C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)NCCCCCCCCNC4=C5C=CC=CC5=NC6=CC=CC=C64 |
57,404,231 | COC1=CC2=C(C=C1)C(C3=C(O2)COC3=O)C4=CC5=C(C(=C4)OC)OCCO5 |
5,297,068 | COC1=CC=C(C=C1)C2=CN=NN2C3=NON=C3N4C=CC=C4 |
41,744 | CCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)OC5CC(C(C(O5)C)O)NC(=O)C(F)(F)F)O |
137,645,384 | COC1=CC=CC=C1CNCCCN2C(=O)C3=C4C(=CC=C5C4=C(C=C3)C(=O)N(C5=O)CCCNCCCN)C2=O |
20,843,053 | CC1=CN=C(C2=C1C(=CC=C2)N)/C=N\NC(=S)N.Cl |
57,563,359 | CSC1=CC=C(C=C1)/C=C/2\C=C(C3=C2C=CC(=C3)F)CC(=O)NCC4=CC=C(C=C4)C(=O)C5=CC=CC=C5 |
387,770 | C1=CSC2=C1C(=O)C3=C(C2=O)C=C(S3)[N+](=O)[O-] |
316,447 | CC1C(=O)N(C2CSSCC(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)C |
76,328,509 | COC1=CC=C(C=C1)C2=C(ON=C2N)C3=CC4=C(C(=C3)OC)OCCO4 |
71,763,649 | C1C/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O[C@H](C1)CCC3=CC=CC4=CC=CC=C43)O)O |
148,870 | CCCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42)OC.CS(=O)(=O)O |
151,601 | CCS(=O)(=O)NC1=CC(=C(C=C1)NC2=C3C=CC=CC3=NC4=CC=CC=C42)OC.CS(=O)(=O)O |
409,071 | CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)OC5CC(C(C(O5)C)OC6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)N(C)C)O |
24,196,924 | CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O.Cl |
6,918,837 | CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)NO |
71,763,650 | C1C/C=C/[C@@H]2C[C@@H](C[C@H]2[C@@H](/C=C/C(=O)O[C@H](C1)CCC3=CC4=C(C=C3)N=CC=C4)O)O |
10,568,070 | COC1=CC=C(C=C1)/C=C(\C#N)/C2=CC(=C(C(=C2)OC)OC)OC |
56,951,977 | COC1=CC=CC(=C1)C2C3=CC4=C(C=C3OC(=C2C#N)N)OCO4 |
9,947,300 | COC1=CC(=CC2=C1OCO2)C3C4=CC5=C(C=C4OC(=C3C#N)N)OCO5 |
5,147,158 | C1COC2=C(O1)C=CC(=C2)NC3=NN=C(O3)C4=CC=CC=C4NCC5=CN=CC=C5 |
5,147,157 | C1COC2=C(O1)C=CC(=C2)NC3=NN=C(O3)C4=CC=CC=C4NCC5=CC=NC=C5 |
44,593,137 | COC1=CC2=C(C=C1)C(C3=C(N2)COC3=O)C4=CC(=CC(=C4)OC)OC |
3,489,043 | C1C2=C(C(C3=CC4=C(C=C3N2)OCO4)C5=CC=CC=C5)C(=O)O1 |