Compound Name | CAS | SMILES | PubChem CID |
---|---|---|---|
2,4-dinitrophenol | 1326-82-5 25550-58-7 51-28-5 |
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O | 1493 |
2-nitrofluorene | 607-57-8 |
C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-] | 11831 |
acarbose | 56180-94-0 |
CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3C(OC(C(C3O)O)O)CO)CO)O)O)NC4C=C(C(C(C4O)O)O)CO | 444254 |
acetamide | 60-35-5 |
CC(=O)N | 178 |
acetamidofluorene | 53-96-3 |
CC(=O)NC1=CC2=C(C=C1)C3=CC=CC=C3C2 | 5897 |
acetaminophen | 103-90-2 |
CC(=O)NC1=CC=C(C=C1)O | 1983 |
acetazolamide | 59-66-5 |
CC(=O)NC1=NN=C(S1)S(=O)(=O)N | 1986 |
adapin | 3607-34-9 1668-19-5 |
CN(C)CCC=C1C2=CC=CC=C2COC3=CC=CC=C31 | 667477 |
aflatoxin B1 | 1162-65-8 |
COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4C5C=COC5OC4=C1 | 14403 |
ajmaline | CCC1C2CC3C4C5(CC(C2C5O)N3C1O)C6=CC=CC=C6N4C | 20367 |
|
allopurinol | C1=C2C(=NC=NC2=O)NN1 | 2094 |
|
allyl alcohol | 107-18-6 62309-52-8 |
C=CCO | 7858 |
alpidem | 82626-01-5 |
CCCN(CCC)C(=O)CC1=C(N=C2N1C=C(C=C2)Cl)C3=CC=C(C=C3)Cl | 54897 |
amiodarone | 1951-25-3 19774-82-4 |
CCCCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)OCCN(CC)CC)I | 2157 |
amitriptyline | 50-48-6 |
CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 | 2160 |
amphotericin B | 1397-89-3 |
CC1C=CC=CC=CC=CC=CC=CC=CC(CC2C(C(CC(O2)(CC(CC(C(CCC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)O)C(=O)O)OC3C(C(C(C(O3)C)O)N)O | 14956 |
aspirin | 50-78-2 |
CC(=O)OC1=CC=CC=C1C(=O)O | 2244 |
azathioprine | 446-86-6 |
CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-] | 2265 |
bendazac | 20187-55-7 |
C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(=O)O | 2313 |
benzbromarone | 3562-84-3 |
CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br | 2333 |
benziodarone | 68-90-6 |
CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)O)I | 6237 |
bromobenzene | 108-86-1 |
C1=CC=C(C=C1)Br | 7961 |
bromoethylamine | 107-09-5 |
C(CBr)N | 7851 |
bucetin | 156674-10-1 1083-57-4 156674-11-2 |
CCOC1=CC=C(C=C1)NC(=O)CC(C)O | 14130 |
buspirone | 36505-84-7 |
C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4 | 2477 |
buthionine sulfoximine | 5072-26-4 |
CCCCS(=N)(=O)CCC(C(=O)O)N | 21157 |
butylated hydroxyanisole | 25013-16-5 |
CC(C)(C)C1=C(C=CC(=C1)O)OC.CC(C)(C)C1=C(C=CC(=C1)OC)O | 24667 |
caffeine | 58-08-2 |
CN1C=NC2=C1C(=O)N(C(=O)N2C)C | 2519 |
captopril | 62571-86-2 |
CC(CS)C(=O)N1CCCC1C(=O)O | 44093 |
carbamazepine | 298-46-4 |
C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N | 2554 |
carbon tetrachloride | 56-23-5 |
C(Cl)(Cl)(Cl)Cl | 5943 |
chloramphenicol | 56-75-7 |
C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-] | 298 |
chlormadinone | 1961-77-9 |
CC(=O)C1(CCC2C1(CCC3C2C=C(C4=CC(=O)CCC34C)Cl)C)O | 5284533 |
chlormezanone | 102818-66-6 102818-67-7 80-77-3 |
CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl | 2717 |
chlorpheniramine | 132-22-9 |
CN(C)CCC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2 | 2725 |
chlorpromazine | 50-53-3 34468-21-8 |
CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)Cl | 2726 |
chlorpropamide | 94-20-2 |
CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl | 2727 |
cimetidine | 51481-61-9 |
CC1=C(N=CN1)CSCCNC(=NC)NC#N | 2756 |
ciprofloxacin | 85721-33-1 |
C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCNCC4)F)C(=O)O | 2764 |
clofibrate | 637-07-0 |
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl | 2796 |
clomipramine | 303-49-1 |
CN(C)CCCN1C2=CC=CC=C2CCC3=C1C=C(C=C3)Cl | 2801 |
clozapine | CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl | 2818 |
|
colchicine | 64-86-8 |
CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC | 6167 |
coumarin | 91-64-5 |
C1=CC=C2C(=C1)C=CC(=O)O2 | 323 |
cycloheximide | 66-81-9 |
CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C | 6197 |
cyclophosphamide | 50-18-0 |
C1CNP(=O)(OC1)N(CCCl)CCCl | 2907 |
cyclosporine A | 59865-13-3 |
CCC1C(=O)N(CC(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N(C(C(=O)N1)C(C(C)CC=CC)O)C)C(C)C)C)CC(C)C)C)CC(C)C)C)C)C)CC(C)C)C)C(C)C)CC(C)C)C)C | 5284373 |
danazol | 17230-88-5 |
CC12CCC3C(C1CCC2(C#C)O)CCC4=CC5=C(CC34C)C=NO5 | 28417 |
dantrolene | C1C(=O)NC(=O)N1N=CC2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-] | 2952 |
|
dexamethasone | 23495-06-9 50-02-2 |
CC1CC2C3CCC4=CC(=O)C=CC4(C3(C(CC2(C1(C(=O)CO)O)C)O)F)C | 5743 |
diazepam | 439-14-5 |
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3 | 3016 |
diclofenac | 15307-86-5 |
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl | 3033 |
diethyl maleate | 624-48-6 624-49-7 |
COC(=O)C=CC(=O)OC | 5271565 |
diltiazem | 42399-41-7 |
CC(=O)OC1C(SC2=CC=CC=C2N(C1=O)CCN(C)C)C3=CC=C(C=C3)OC | 39186 |
disopyramide | 3737-09-5 |
CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C | 3114 |
disulfiram | 97-77-8 |
CCN(CC)C(=S)SSC(=S)N(CC)CC | 3117 |
doxorubicin | 25316-40-9 23214-92-8 |
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N)O | 31703 |
enalapril | 76095-16-4 75847-73-3 |
CCOC(=O)C(CCC1=CC=CC=C1)NC(C)C(=O)N2CCCC2C(=O)O | 5388962 |
erythromycin ethylsuccinate | 643-22-1 114-07-8 82343-12-2 215031-94-0 7704-67-8 7540-22-9 |
CCC1C(C(C(C(=O)C(CC(C(C(C(C(C(=O)O1)C)OC2CC(C(C(O2)C)O)(C)OC)C)OC3C(C(CC(O3)C)N(C)C)O)(C)O)C)C)O)(C)O | 12560 |
ethambutol | 74-55-5 |
CCC(CO)NCCNC(CC)CO | 14052 |
ethanol | 71329-38-9 64-17-5 71076-86-3 68475-56-9 |
CCO | 702 |
ethinylestradiol | 57-63-6 |
CC12CCC3C(C1CCC2(C#C)O)CCC4=C3C=CC(=C4)O | 5991 |
ethionamide | 536-33-4 |
CCC1=NC=CC(=C1)C(=S)N | 2761171 |
ethionine | 67-21-0 13073-35-3 |
CCSCCC(C(=O)O)N | 6205 |
etoposide | 33419-42-0 |
CC1OCC2C(O1)C(C(C(O2)OC3C4COC(=O)C4C(C5=CC6=C(C=C35)OCO6)C7=CC(=C(C(=C7)OC)O)OC)O)O | 36462 |
famotidine | 76824-35-6 |
C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N | 3325 |
fenofibrate | 49562-28-9 |
CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl | 3339 |
fluoxetine hydrochloride | 54910-89-3 |
CNCCC(C1=CC=CC=C1)OC2=CC=C(C=C2)C(F)(F)F | 3386 |
fluphenazine | 69-23-8 |
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO | 3372 |
flutamide | 13311-84-7 |
CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F | 3397 |
furosemide | 54-31-9 |
C1=COC(=C1)CNC2=CC(=C(C=C2C(=O)O)S(=O)(=O)N)Cl | 3440 |
galactosamine | 90-76-6 |
C(C1C(C(C(C(O1)O)N)O)O)O | 24154 |
gemfibrozil | 25812-30-0 |
CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O | 3463 |
glibenclamide | 10238-21-8 |
COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3 | 3488 |
griseofulvin | 126-07-8 |
CC1CC(=O)C=C(C12C(=O)C3=C(O2)C(=C(C=C3OC)OC)Cl)OC | 441140 |
haloperidol | 52-86-8 61788-97-4 |
C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F | 3559 |
hepatocyte growth factor, human | |||
hexachlorobenzene | 118-74-1 |
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)Cl | 8370 |
hydroxyzine | 68-88-2 |
C1CN(CCN1CCOCCO)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl | 3658 |
ibuprofen | 15687-27-1 |
CC(C)CC1=CC=C(C=C1)C(C)C(=O)O | 3672 |
imipramine | 50-49-7 |
CN(C)CCCN1C2=CC=CC=C2CCC3=CC=CC=C31 | 3696 |
indomethacin | 53-86-1 |
CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O | 3715 |
interferon alpha, human | |||
interleukin 1 beta, human | |||
interleukin 6, human | |||
iproniazid | 54-92-2 |
CC(C)NNC(=O)C1=CC=NC=C1 | 3748 |
isoniazid | 54-85-3 |
C1=CN=CC=C1C(=O)NN | 3767 |
ketoconazole | 65277-42-1 79156-75-5 |
CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl | 3823 |
labetalol | 36894-69-6 |
CC(CCC1=CC=CC=C1)NCC(C2=CC(=C(C=C2)O)C(=O)N)O | 3869 |
lomustine | 13010-47-4 |
C1CCC(CC1)NC(=O)N(CCCl)N=O | 3950 |
lornoxicam | CN1C(=C(NC2=CC=CC=N2)O)C(=O)C3=C(S1(=O)=O)C=C(S3)Cl | 5282204 |
|
mefenamic acid | 61-68-7 |
CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C | 4044 |
meloxicam | CC1=CN=C(S1)NC(=C2C(=O)C3=CC=CC=C3S(=O)(=O)N2C)O | 5281106 |
|
metformin | 1115-70-4 657-24-9 |
CN(C)C(=N)N=C(N)N | 4091 |
methapyrilene | 91-80-5 |
CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2 | 4098 |
methimazole | 60-56-0 |
CN1C=CNC1=S | 1349907 |
methyldopa | 41372-08-1 555-30-6 |
CC(CC1=CC(=C(C=C1)O)O)(C(=O)O)N | 38853 40175 |
methylene dianiline | 101-77-9 |
C1=CC(=CC=C1CC2=CC=C(C=C2)N)N | 7577 |
methyltestosterone | 58-18-4 262423-02-9 |
CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C | 6010 |
mexiletine | 31828-71-4 |
CC1=C(C(=CC=C1)C)OCC(C)N | 4178 |
monocrotaline | 315-22-0 |
CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)O)(C)O | 9415 |
moxisylyte | 54-32-0 |
CC1=CC(=C(C=C1OC(=O)C)C(C)C)OCCN(C)C | 4260 |
naphthyl isothiocyanate | 551-06-4 29962-76-3 |
C1=CC=C2C(=C1)C=CC=C2N=C=S | 11080 |
naproxen | 22204-53-1 |
CC(C1=CC2=C(C=C1)C=C(C=C2)OC)C(=O)O | 156391 |
nefazodone | 83366-66-9 |
CCC1=NN(C(=O)N1CCOC2=CC=CC=C2)CCCN3CCN(CC3)C4=CC(=CC=C4)Cl | 4449 |
nicotinic acid | 59-67-6 |
C1=CC(=CN=C1)C(=O)O | 938 |
nifedipine | 21829-25-4 |
CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC | 4485 |
nimesulide | 51803-78-2 |
CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2 | 4495 |
nitrofurantoin | 67-20-9 |
C1C(=O)NC(=O)N1N=CC2=CC=C(O2)[N+](=O)[O-] | 6604200 |
nitrofurazone | 59-87-0 |
C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)N | 5447130 |
nitrosodiethylamine | 55-18-5 |
CCN(CC)N=O | 5921 |
omeprazole | 73590-58-6 119141-89-8 |
CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC | 4594 |
papaverine | 58-74-2 |
COC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC)OC)OC | 4680 |
pemoline | 2152-34-3 |
C1=CC=C(C=C1)C2C(=O)N=C(O2)N | 4723 |
penicillamine | 52-67-5 |
CC(C)(C(C(=O)O)N)S | 5852 |
perhexiline | 39648-47-0 39648-48-1 6621-47-2 35193-73-8 |
C1CCC(CC1)C(CC2CCCCN2)C3CCCCC3 | 4746 |
phalloidin | 17466-45-4 |
CC1C(=O)NC2CC3=C(NC4=CC=CC=C34)SCC(C(=O)N5CC(CC5C(=O)N1)O)NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CC(C)(CO)O)C)C(C)O | 441542 |
phenacetin | 62-44-2 |
CCOC1=CC=C(C=C1)NC(=O)C | 4754 |
phenobarbital | 50-06-6 |
CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2 | 4763 |
phenylanthranilic acid | 91-40-7 |
C1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O | 4386 |
phenylbutazone | 50-33-9 |
CCCCC1C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3 | 4781 |
phenytoin | 57-41-0 630-93-3 |
C1=CC=C(C=C1)C2(C(=O)NC(=O)N2)C3=CC=CC=C3 | 1775 |
phorone | 504-20-1 |
CC(=CC(=O)C=C(C)C)C | 10438 |
promethazine | 60-87-7 38878-40-9 |
CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C | 4927 |
propranolol | 525-66-6 13013-17-7 |
CC(C)NCC(COC1=CC=CC2=CC=CC=C21)O | 4946 |
propylthiouracil | 51-52-5 |
CCCC1=CC(=O)NC(=S)N1 | 657298 |
quinidine | 56-54-2 |
COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O | 441074 |
ranitidine | 66357-35-5 |
CNC(=C[N+](=O)[O-])NCCSCC1=CC=C(O1)CN(C)C | 3001055 |
rifampicin | CC1C=CC=C(C(=O)NC2=C(C3=C(C4=C(C(=C3O)C)OC(C4=O)(OC=CC(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C(=O)C2=CNN5CCN(CC5)C)O)C | 5381226 |
|
rosiglitazone maleate | 122320-73-4 |
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC=CC=N3 | 77999 |
rotenone | 6758 |
||
simvastatin | 79902-63-9 |
CCC(C)(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C | 54454 |
sulfasalazine | C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NN=C3C=CC(=O)C(=C3)C(=O)O | 5384001 |
|
sulindac | 38194-50-2 32004-68-5 |
CC1=C(C2=C(C1=CC3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O | 1548887 |
sulpiride | 15676-16-1 |
CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)N)OC | 5355 |
tacrine | 321-64-2 |
C1CCC2=NC3=CC=CC=C3C(=C2C1)N | 1935 |
tamoxifen | 10540-29-1 |
CCC(=C(C1=CC=CC=C1)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3 | 2733526 |
tannic acid | 1401-55-4 |
C1=C(C=C(C(=C1O)O)O)C(=O)OC2=CC(=CC(=C2O)O)C(=O)OCC3C(C(C(C(O3)OC(=O)C4=CC(=C(C(=C4)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)OC(=O)C9=CC(=C(C(=C9)O)O)O)O)O)OC(=O)C1=CC(=C(C(=C1)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O | 16129878 |
terbinafine | 91161-71-6 |
CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21 | 1549008 |
tetracycline | CC1(C2CC3C(C(=O)C(=C(N)O)C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)N(C)C)O | 643969 |
|
theophylline | 58-55-9 |
CN1C2=C(C(=O)N(C1=O)C)NC=N2 | 2153 |
thioacetamide | 62-55-5 |
CC(=S)N | 2723949 |
thioridazine | 50-52-2 |
CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)SC | 5452 |
ticlopidine | 55142-85-3 |
C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl | 5472 |
tiopronin | 29335-92-0 1953-02-2 |
CC(C(=O)NCC(=O)O)S | 5483 208825 736152 |
tolbutamide | 64-77-7 |
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C | 5505 |
transforming growth factor beta 1 | |||
triazolam | 28911-01-5 |
CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl | 5556 |
trimethadione | 127-48-0 |
CC1(C(=O)N(C(=O)O1)C)C | 5576 |
tunicamycin | 11089-65-9 |
CC(C)CC=CC(=O)NC1C(C(C(OC1OC2C(C(C(C(O2)CO)O)O)NC(=O)C)CC(C3C(C(C(O3)N4C=CC(=O)NC4=O)O)O)O)O)O | 6433557 |
valproic acid | 99-66-1 |
CCCC(CCC)C(=O)O | 3121 |
venlafaxine | 93413-69-5 |
CN(C)CC(C1=CC=C(C=C1)OC)C2(CCCCC2)O | 5656 |
vitamin A | 68-26-8 11103-57-4 |
CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C | 445354 |
LPS | |||
N-methyl-N-nitrosourea | 684-93-5 28606-00-0 |
CN(C(=O)N)N=O | 12699 |
N-nitrosomorpholine | 67587-56-8 59-89-2 |
C1COCCN1N=O | 6046 |
TNFa | |||
WY-14643 | 50892-23-4 |
CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C | 5694 |