smiles
stringlengths 1
419
| filename
stringlengths 6
10
| image
imagewidth (px) 128
128
|
|---|---|---|
CC1=CC(=NO1)C(=O)NNCC2=CC=CC=C2 | C-591.png | |
CC(C)(C)C1CCC(CC1)CC2=C(O)C(=O)C3=C(C=CC=C3)C2=O | C-824.png | |
CC(C)OC(=O)c1ccccc1C(=O)OC(C)C | B-3914.png | |
CCc1ccc2c(c1)cccc2 | C380.png | |
Ic1ccccc1c1ccccc1 | C2740.png | |
OC(=O)c1ccc2C(=O)c3ccccc3C(=O)c2c1C(O)=O | B-2309.png | |
Oc1cc(Cl)cc(Cl)c1 | B-3717.png | |
COC1=C2OC=CC2=CC2=C1OC(=O)C=C2 | F-323.png | |
CCCCC1=CC(N(C(C1)(C)C)C(=O)CN(CC)CC)(C)C | C2554.png | |
COc1cc(CC(C(C)=O)C(C)=O)ccc1O | A-3884.png | |
ClCCN1CCOCC1 | C9450.png | |
CC(c1ccccc1C)C | C504.png | |
CC(C)(CO)C(O)C(=O)NCCC(O)=O | B-259.png | |
NC(=S)c1ccccc1 | C8828.png | |
N[S](=O)(=O)c1cc2c(NC(Cc3ccccc3)N[S]2(=O)=O)cc1C(F)(F)F | B-159.png | |
OS(=O)(=O)SCCNCCOc1ccccc1 | C8870.png | |
Brc1ccc(nc1)OCCCCCCCNCCSS(=O)(=O)O | C4481.png | |
CC1(C)OC(=O)C[C@@H]1C([O-])=O | B-260.png | |
COCCOCCCN1C(=O)c2c(N)c3C(=O)c4ccccc4C(=O)c3c(N)c2C1=O | A-5817.png | |
Cc1ccc(c(c1)C)C | C623.png | |
ClCC1CO1 | A-2831.png | |
Clc1ccc(Cl)c(c1Cl)c2cc(Cl)c(Cl)cc2Cl | B-2842.png | |
CCCCCCCCC(C(O)=O)C(O)=O | B-1496.png | |
CCCCCCOC(=O)c1ccccc1C(=O)c2ccc(cc2O)N(CC)CC | A-5849.png | |
OP(=O)(O)O.OP(=O)(O)O.CCN(CCCC(Nc1ccnc2c1ccc(c2)Cl)C)CC | C8944.png | |
NC#N | A-5217.png | |
O=C(C1CC1)N(O)C1CCCCC1 | F-892.png | |
[O-][N+](=O)c1cc(c(Cl)c(c1)[N+]([O-])=O)[N+]([O-])=O | D-1431.png | |
CC(=O)Nc1ccc(cc1)[S](=O)(=O)c2ccc(N)cc2 | B-4326.png | |
Fc1ccc(cc1)N2C(=O)C(=C(Cl)C2=O)Cl | B-2880.png | |
C[C@H](CCC[C@@H](CCCC(C)C)C)CCC/C(=C/CC1=C(C)C(=O)c2c(C1=O)cccc2)/C | C1732.png | |
N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C.O.O.O | C7516.png | |
OC(=O)C(=O)[O-].CCOc1cc2c(cc1OCC)CC[NH+](C2CCc1ccc(cc1)Cl)C | C2407.png | |
CN(CCC1(OC(c2c1cccc2)(C)C)c1ccccc1)C.Cl | C3960.png | |
CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2 | B-3154.png | |
CCC(=O)OC1(CCN(CC1C)C)C1CCCCC1.Cl | C4109.png | |
BrC(Br)(Br)Br | B-1189.png | |
CCN(CC)C(=O)COC(=O)C1=CN(CC)C2=C(C=CC(=N2)C)C1=O | C-1471.png | |
Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl | B-2941.png | |
CC(C)OC(=O)CC(C(=O)OC(C)C)[S](=O)(=O)C1=CC=C(C=C1)[N+]([O-])=O | C-2405.png | |
CN1CCN(CC1)CCCOC(=O)N1c2ccccc2Sc2c1nccc2 | C2733.png | |
Clc1ccc(Cl)c2cc(Cl)c(Cl)cc12 | B-3003.png | |
CC(C)CCl | D-1678.png | |
NC1=CC=CC(=C1)[S](=O)(=O)NC2=NN=C(S2)[S](N)(=O)=O | C-2462.png | |
ON(C(=O)c1occc1)c2ccccc2 | B-2320.png | |
CN(C)c1ncc2nccnc2n1 | B-2877.png | |
CC[N+](CCCc1ccc(cc1)[N+](CC)(CC)C)(CC)C.[I-].[I-] | C9286.png | |
[K].CCCCCCCCCCCCCCCCCC.O[P](O)(O)=O | A-1819.png | |
[La+3].[La+3].[O-]C([O-])=O.[O-]C([O-])=O.[O-]C([O-])=O | A-1963.png | |
CNC(=O)Oc1ccc(c(c1)C)N(C)C | C939.png | |
OC(c1nc2c([nH]1)cccc2)c1ccccc1 | C6352.png | |
C1CCCC(C)C1=O | E-797.png | |
Clc1ccc2c(c1)c(C)cc(n2)OCCCN1CSCC1.Cl | C4112.png | |
COc1ccc([NH2+]CCO)cc1[NH3+].[O-][S]([O-])(=O)=O | A-3173.png | |
CC12CCC3C(CCC4CC(=O)CCC34C)C1CCC2O | C-201.png | |
O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C.O=C(Cc1ccccc1)N[C@@H]1C(=O)N2[C@@H]1SC([C@@H]2C(=O)[O-])(C)C.[Ca+2] | C6043.png | |
c1ccc2c(c1)oc1c2cccc1 | C312.png | |
CCC[N+](CCC1CC[N+](CC1)(C)CCC)(C)C.[I-].[I-] | C9329.png | |
FC(S(=O)(=O)Nc1ccccc1)(F)F | C4907.png | |
Cc1ccnc2c1[nH]c(=O)c1c(n2C2CC2)nccc1 | C664.png | |
CCCCS | C1009.png | |
COC(=O)C(C#N)C(=O)CC(C)C | F-209.png | |
Clc1ccc(nc1)OCCCCCNCCSS(=O)(=O)O | C6875.png | |
CCCCO[P](=O)(CCCC)OCCCC | B-232.png | |
CC1=NN(c2ccccc2)C(=O)C1N=Nc3ccccc3 | A-5607.png | |
Cc1cc(ccc1N=Nc2ccccc2)N(CCO)CCO | B-2032.png | |
CCCCCCCSCCCCCCN1CCSC1.Cl | C2957.png | |
CCCCCCCCCCCCN | B-740.png | |
Clc1ccc(cc1)C(=O)Nc1ncccc1C | C5107.png | |
CCCCN1C(=O)N(C)c2ncn(C)c2C1=O | B-1624.png | |
CC34CCC1C(CCC2=CC(=O)CCC12O)C3CCC4(O)C#C | G-885.png | |
Nc1ccc(cc1)[S](=O)(=O)c2sc(N)nc2 | B-966.png | |
NC(CO)C(=O)NC(CO)C(O)=O | B-2255.png | |
Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C(C)(C)C | C510.png | |
CCCCCCCCCC(=O)OOC(=O)CCCCCCCCC | A-5883.png | |
CCCCCC(C(=O)O)CCC | C5874.png | |
c1ccc(cc1)c2ccc(cc2)c3ccccc3 | A-201.png | |
ClC1=CC(=C(OC2=CC=C(Cl)C=C2Cl)C=C1)Cl | C-1378.png | |
ClCC#CCOC(=O)Nc1cccc(c1)Cl | C362.png | |
Oc1ccc2c(c1)CC=C1[C@@H]2CC[C@]2([C@H]1CCC2=O)C | C199.png | |
OC1CCN(CC1)C(=O)COC(=O)c2ccccc2 | B-3441.png | |
N#Cc1c(Cl)cccc1Cl | C390.png | |
Oc1c(Cl)cc(Cl)cc1Cc2ccccc2 | B-2560.png | |
ClCC[NH+](CCOc1ccc(cc1)C)CC.[Cl-] | C5478.png | |
IC1=CC=CC(=C1)N=C=S | C-1782.png | |
[Li+].CCCCCCCC\C=C/CCCCCCCC([O-])=O | A-2446.png | |
Nc1ccc(O[P](=S)(Oc2ccc(N)cc2)Oc3ccc(N)cc3)cc1 | A-1956.png | |
O[C@H]([C@H](C(=O)O)O)C(=O)O.O[C@H]([C@H](C(=O)O)O)C(=O)O.CC1N(C)CCOC1c1ccccc1 | C7899.png | |
[Na+].OC[S]([O-])=O | A-3347.png | |
Cn1c2ccccc2c(C(N)=O)c1C(N)=O | B-2917.png | |
[O-]P(=O)(OCC[N+](C)(C)C)[O-].[Cl-].[Ca+2] | C9616.png | |
CC(=C)[C@H]1CC[C@@H](C(=O)C1)C | C1008.png | |
[nH]1ncc2ccccc12 | B-3971.png | |
CCCCCCCCC(O)=O | A-5182.png | |
CCOC1=CC=C(C(=O)OCCNC(C)C2=CC=CC=C2)C=C1 | F-729.png | |
Nc1ccc(cc1)S(=O)(=O)Nc1cnc2c(n1)cccc2 | C3428.png | |
CCCNC(=O)OCC(COC(=O)N)(CC)CC | C5282.png | |
[Zn++].[O-]C=O.[O-]C=O | B-1188.png | |
ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl | B-70.png | |
Clc1ccc(c(c1Cl)O)Cl | C834.png |