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