CASEINECSChemical NameSMILES
10238-21-8233-570-6GlibenclamideCOc1ccc(Cl)cc1C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)NC3CCCCC3
103-90-2203-157-54-Acetamidophenolc1(ccc(cc1)O)NC(=O)C
1069-66-5213-961-8Pentanoic Acid, 2-Propyl-, Sodium Salt (1:1)C(CCC)(CCC)C(=O)[O-].[Na+]
107-18-6203-470-7Allyl AlcoholOCC=C
1070-11-7213-970-7[S-(R*,R*)]-2,2'-(Ethylenediimino)Dibutan-1-Ol DihydrochlorideCCC(CO)NCCNC(CC)CO
108-86-1203-623-8BromobenzeneBrc1ccccc1
1083-57-4214-109-8BucetinCCOc1ccc(NC(=O)CC(C)O)cc1
11103-57-4234-328-2Vitamin AC\C(=C/CO)\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C
1115-70-4214-230-6Metformin HydrochlorideCN(C)C(=N)NC(=N)N
113-52-0204-030-7Imipramine HydrochlorideCN(C)CCCN1c2ccccc2CCc3ccccc13
118-74-1204-273-9HexachlorobenzeneClc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
1229-29-4214-966-8Doxepin HydrochlorideCN(C)CC\C=C\1/c2ccccc2COc3ccccc13
126-07-8204-767-4GriseofulvinCOC1=CC(=O)C[C@@H](C)[C@]12Oc3c(Cl)c(OC)cc(OC)c3C2=O
1264-62-6215-033-8Erythromycin Ethyl SuccinateCCOC(=O)CCC(=O)O[C@H]1[C@H](O[C@@H]2[C@@H](C)[C@H](O[C@H]3C[C@@](C)(OC)[C@@H](O)[C@H](C)O3)[C@@H](C)C(=O)O[C@H](CC)[C@@](C)(O)[C@H](O)[C@@H](C)C(=O)[C@H](C)C[C@@]2(C)O)O[C@H](C)C[C@@H]1N(C)C
127-48-0204-845-8TrimethadioneCN1C(=O)OC(C)(C)C1=O
130-61-0204-992-8Thioridazine Hydrochloridec1cc2N(CC[C@@H]3[N@@](C)CCCC3)c3c(Sc2cc1)ccc(c3)SC.Cl
13010-47-4235-859-2LomustineClCCN(N=O)C(=O)NC1CCCCC1
13292-46-1236-312-0Rifampicin[H][C@]1(OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)\C=C\C=C(C)C(=O)NC2=C(\C=N\N3CCN(C)CC3)C(O)=C3C4=C(O[C@](C)(O\C=C\[C@H](OC)[C@H]1C)C4=O)C(C)=C(O)C3=C2O
13311-84-7236-341-9FlutamideCC(C)C(=O)NC1=CC(=C(C=C1)[N](=O)=O)C(F)(F)F
135-23-9205-184-8Methapyrilene HydrochlorideCN(C)CCN(Cc1cccs1)c2ccccn2.Cl
1401-55-4215-753-2Tannic Acidc1c(cc(c(c1O)O)O)C(=O)Oc1cc(cc(c1O)O)C(=O)OC[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O)OC(=O)c1cc(c(c(c1)OC(=O)c1cc(c(c(c1)O)O)O)O)O
1404-93-9604-193-8Vancomycin, HydrochlorideCl.[H][C@@]1(C[C@](C)(N)[C@H](O)[C@H](C)O1)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC1=C2OC3=CC=C(C=C3Cl)[C@@H](O)[C@@H](NC(=O)[C@@H](CC(C)C)NC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@]3([H])C(C=C1OC1=CC=C(C=C1Cl)[C@@H](O)[C@]1([H])NC(=O)[C@]([H])(NC3=O)C3=CC(=C(O)C=C3)C3=C(C=C(O)C=C3O)[C@]([H])(NC1=O)C(O)=O)=C2
1405-41-0215-778-9Gentamicin, Sulfate (Salt)CN[C@@H]1[C@@H](O)[C@@H](O[C@H]2[C@H](N)C[C@H](N)[C@@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H]2O)OC[C@]1(C)O
146-56-5205-674-1Fluphenazine DihydrochlorideOCCN1CCN(CCCN2c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1
15307-79-6239-346-4Diclofenac Sodium[Na].OC(=O)Cc1ccccc1Nc2c(Cl)cccc2Cl
15663-27-1239-733-8Platinum, Diamminedichloro-, (Sp-4-2)-[Pt+2]([NH3])([Cl-])([Cl-])[NH3]
15676-16-1239-753-7(±)-SulpirideCCN1CCCC1CNC(=O)c2cc(ccc2OC)S(=O)(=O)N
15687-27-1239-784-6Benzeneacetic Acid, α-Methyl-4-(2-Methylpropyl)-CC(C)Cc1ccc(cc1)C(C)C(=O)O
1684-40-8216-867-51,2,3,4-Tetrahydroacridin-9-Amine MonohydrochlorideNc1c2CCCCc2nc3ccccc13
17230-88-5241-270-1DanazolC[C@]12Cc3cnoc3C=C1CC[C@@H]4[C@@H]2CC[C@@]5(C)[C@H]4CC[C@@]5(O)C#C
17321-77-6241-344-3Clomipramine HydrochlorideCN(C)CCCN1c2ccccc2CCc3ccc(Cl)cc13
1953-02-2217-778-4TioproninC[C@@H](C(NCC(O)=O)=O)S
19774-82-4243-293-2Amiodarone Hydrochloridec1(c2c(cccc2)oc1CCCC)C(c1cc(c(OCC[NH+](CC)CC)c(c1)I)I)=O.[ClH-]
20187-55-7243-569-2BendazacOC(=O)COc1nn(Cc2ccccc2)c3ccccc13
2152-34-3218-438-8PemolineNC1=NC(=O)C(O1)c2ccccc2
21829-25-4244-598-3NifedipineCOC(=O)C1=C(C)NC(=C(C1c2ccccc2[N+](=O)[O-])C(=O)OC)C
2192-20-3218-586-3Hydroxyzine HydrochlorideO(CCN1CCN(CC1)[C@@H](c1ccccc1)c1ccc(cc1)Cl)CCO.Cl.Cl
22204-53-1244-838-7NaproxenCOc1ccc2cc(ccc2c1)[C@H](C)C(=O)O
2438-32-6219-450-6(±)-Chlorpheniramine Maleatec1cc([C@H](CCN(C)C)c2ccccn2)ccc1Cl.OC(\C=C/C(O)=O)=O
24868-20-0Dantrolene Sodium Hemiheptahydratec1(c2ccc([N+](=O)[O-])cc2)oc(\C=N\N2CC(=O)[NH-]C2=O)cc1.[Na+]
25316-40-9246-818-3(8s-Cis)-10-[(3-Amino-2,3,6-Trideoxy-Alpha-L-Lyxo-Hexopyranosyl)Oxy]-7,8,9,10-Tetrahydro-6,8,11-Trihydroxy-8-(Hydroxyacetyl)-1-Methoxynaphthacene-5,12-Dione HydrochlorideC[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N)O.Cl
2576-47-8219-924-22-Bromoethylamine HydrobromideC(C[NH3+])Br.[BrH-]
25812-30-0247-280-2GemfibrozilCc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
28911-01-5249-307-3TriazolamCc1nnc2CN=C(c3ccccc3Cl)c4cc(Cl)ccc4n12
298-46-4206-062-7CarbazepineNC(=O)N1c2ccccc2C=Cc2ccccc12 |c:11|
302-22-7206-118-0Chlormadinone AcetateCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)C
305-33-9206-164-1Iproniazid PhosphateCC(C)NNC(=O)c1ccncc1
315-22-0MonocrotalineC=12[C@@H]3[C@@H](CC[N@@]3CC1)OC([C@@H]([C@@](C)(O)[C@@](C(OC2)=O)(C)O)C)=O
315-30-0206-250-9AllopurinolOc1ncnc2[nH]ncc12
32780-64-6251-211-15-[1-Hydroxy-2-[(1-Methyl-3-Phenylpropyl)Amino]Ethyl]Salicylamide MonohydrochlorideCC(CCc1ccccc1)NCC(O)c2ccc(O)c(c2)C(=O)N
33286-22-5251-443-3(2s-Cis)-3-Acetoxy-5-[2-(Dimethylamino)Ethyl]-2,3-Dihydro-2-(4-Methoxyphenyl)-1,5-Benzothiazepin-4(5h)-One MonohydrochlorideCOc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C
33419-42-0251-509-1EtoposideCOc1cc(cc(OC)c1O)[C@H]2[C@@H]3C(COC3=O)C(O[C@@H]4O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]4O)c6cc7OCOc7cc26
3562-84-3222-630-7BenzbromaroneCCc1oc2ccccc2c1C(=O)c3cc(Br)c(O)c(Br)c3
3737-09-5223-110-2Disopyramiden1ccccc1C(c2ccccc2)(C(=O)N)CCN(C(C)C)C(C)C
38194-50-2253-819-2SulindacCC1=C(CC(=O)O)c2cc(F)ccc2/C/1=C\c3ccc(cc3)S(=O)C
396-01-0206-904-3TriamtereneNc1nc(N)c2nc(c(N)nc2n1)c3ccccc3
41575-94-4255-446-0Diammine[Cyclobutane-1,1-Dicarboxylato(2-)-O,O']PlatinumC12(C(O[Pt](OC1=O)([NH3])[NH3])=O)CCC2
4360-12-7224-439-4AjmalineCC[C@H]1[C@@H]2C[C@H]3[C@@H]4N(C)c5ccccc5[C@]46C[C@@H](C2[C@H]6O)N3[C@@H]1O
439-14-5207-122-5DiazepamC=1(c2c(N(C)C(CN1)=O)ccc(c2)Cl)c1ccccc1
446-86-6207-175-4AzathioprineCn1cnc(c1Sc2ncnc3nc[nH]c23)[N+](=O)[O-]
49562-28-9256-376-3FenofibrateCC(C)OC(=O)C(C)(C)Oc1ccc(cc1)C(=O)c2ccc(Cl)cc2
50-33-9200-029-0PhenylbutazoneCCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3
50-54-4200-046-3Quinidine SulphateS(=O)(O)(O)=O.c12c([C@@H]([C@@H]3[N@@]4C[C@H](C=C)[C@@H](C3)CC4)O)ccnc1ccc(OC)c2.c12c([C@@H]([C@@H]3[N@@]4C[C@H](C=C)[C@@H](C3)CC4)O)ccnc1ccc(c2)OC
50-78-2200-064-1Acetylsalicylic AcidO=C(Oc(c(ccc1)C(=O)O)c1)C
50892-23-4Pirinixic AcidCc1cccc(Nc2cc(Cl)nc(SCC(O)=O)n2)c1C
51-52-5200-103-2PropylthiouracilCCCc1cc(=O)[nH]c(=S)[nH]1
51481-61-9257-232-2CimetidineCN\C(=N\C#N)\NCCSCc1nc[nH]c1C
51803-78-2257-431-4NimesulideCS(=O)(=O)Nc1ccc(cc1Oc2ccccc2)[N+](=O)[O-]
52-67-5200-148-8PenicillamineCC(C)(S)[C@@H](N)C(O)=O
52-86-8200-155-6HaloperidolOC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
53-86-1200-186-5IndometacinCOc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
53-96-3200-188-6Acetamide, N-9h-Fluoren-2-Yl-CC(=O)Nc1ccc2c(Cc3ccccc23)c1
536-33-4208-628-9EthionamideCCc1cc(ccn1)C(=S)N
5370-01-4226-362-1Mexiletine HydrochlorideCl.c1c(C)c(OC[C@@H](C)N)c(C)cc1
53885-35-1258-837-45-(O-Chlorobenzyl)-4,5,6,7-Tetrahydrothieno[3,2-C]Pyridinium ChlorideClc1ccccc1CN2CCc3sccc3C2
54-31-9200-203-6FurosemideNS(=O)(=O)c1cc(C(=O)O)c(NCc2occc2)cc1Cl
54-85-3200-214-6IsoniazidNNC(=O)c1ccncc1
549-18-8208-964-6Amitriptyline HydrochlorideCl.CN(C)CC\C=C1/c2ccccc2CCc3ccccc13
54965-24-1259-415-2(Z)-[2-[4-(1,2-Diphenylbut-1-Enyl)Phenoxy]Ethyl]Dimethylammonium Dihydrogen 2-Hydroxypropane-1,2,3-TricarboxylateCC/C(=C(c1ccccc1)/c2ccc(cc2)OCCN(C)C)/c3ccccc3.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
55-18-5200-226-1DiethylnitrosoamineCCN(CC)N=O
551-06-4208-990-81-Naphthyl Isothiocyanatec1ccc2c(c1)cccc2N=C=S
555-30-6209-089-2MethyldopaC(O)(=O)[C@@](Cc1cc(c(O)cc1)O)(C)N
56-23-5200-262-8Carbon TetrachlorideClC(Cl)(Cl)Cl
56-75-7200-287-4Chloramphenicolc1cc(ccc1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
57-30-7200-322-3Phenobarbital Sodiumc1([C@@]2(C(NC([O-])=NC2=O)=O)CC)ccccc1.[Na+]
57-41-0200-328-6PhenytoinO=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3
57-63-6200-342-2Ethinylestradiol[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3
58-08-2200-362-1CaffeineO=C1C2=C(N=CN2C)N(C(=O)N1C)C
58-18-4200-366-3Methyltestosterone[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C
58-33-3200-375-2Promethazine HydrochlorideN1(c2c(Sc3c1cccc3)cccc2)CC(N(C)C)C.Cl
58-55-9200-385-7Theophyllinec12c(n(c(=O)n(c1=O)C)C)nc[nH]2
58-60-6200-388-33'-Amino-3'-Deoxy-N,N-DimethyladenosineCN(C)c1ncnc2c1ncn2[C@@H]3O[C@H](CO)C(N)[C@H]3O
58-71-9200-394-6Cefalotin SodiumN12[C@@H]([C@@H](NC(Cc3cccs3)=O)C2=O)SCC(=C1C(=O)[O-])COC(C)=O.[Na+]
59-05-2200-413-8MethotrexateCN(Cc1cnc2nc(N)nc(N)c2n1)c3ccc(cc3)C(=O)N[C@H](CCC(O)=O)C(O)=O
59-66-5200-440-5AcetazolamideCC(=O)Nc1nnc(s1)S(=O)(=O)N
59-67-6200-441-0Nicotinic Acidc1(cccnc1)C(O)=O
59-87-0200-443-1NitrofuralNC(=O)N\N=C\c1oc(cc1)[N+](=O)[O-]
59865-13-3611-907-1Cyclosporine[H][C@]1(NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C(=O)[C@H](CC)NC(=O)[C@]([H])([C@H](O)[C@H](C)C\C=C\C)N(C)C(=O)[C@]([H])(C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C1=O)C(C)C
599-79-1209-974-3SalazosulfapyridineOC(=O)c1cc(ccc1O)N=Nc2ccc(cc2)S(=O)(=O)Nc3ccccn3
60-56-0200-482-4Thiamazole[H][C@]12C[C@]([H])([C@@H]3O[C@H]13)[C@]1([H])[C@@]2([H])[C@]2(Cl)C(Cl)=C(Cl)[C@@]1(Cl)C2(Cl)Cl
6055-19-2Cyclophosphamide (Hydrated)C1CNP(=O)(OC1)N(CCCl)CCCl.O
61-25-6200-502-1Papaverine Hydrochloridec12c(cc(c(c2)OC)OC)ccnc1Cc1cc(c(cc1)OC)OC.Cl
61-68-7200-513-1Mefenamic Acidc1(c(cccc1)C(=O)O)Nc1c(c(ccc1)C)C
62-44-2200-533-0PhenacetinCCOc1ccc(NC(=O)C)cc1
62-55-5200-541-4ThioacetamideCC(=S)N
62571-86-2263-607-1CaptoprilC[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O
637-07-0211-277-4ClofibrateCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1
64-17-5200-578-6EthanolC(C)O
64-75-5200-593-8Tetracycline HydrochlorideCl.[H][C@@]12C[C@@]3([H])C(C(=O)C4=C(O)C=CC=C4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C
64-77-7200-594-3TolbutamideCCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1
64-86-8200-598-5ColchicineCOC1=C(OC)C(OC)=C2C(CC[C@H](NC(C)=O)C3=CC(=O)C(OC)=CC=C23)=C1
65277-42-1265-667-4KetoconazoleCC(=O)N1CCN(CC1)C1=CC=C(OC[C@H]2CO[C@@](CN3C=CN=C3)(O2)C2=C(Cl)C=C(Cl)C=C2)C=C1
66357-59-3266-333-0N-[2-[[5-[(Dimethylamino)Methyl]Furfuryl]Thio]Ethyl]-N'-Methyl-2-Nitrovinylidenediamine HydrochlorideCl.c1(oc(CSCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)C
67-20-9200-646-5Nitrofurantoinc1cc(oc1/C=N/N2CC(=O)NC2=O)[N+](=O)[O-]
67-21-0200-647-0Dl-2-Amino-4-(Ethylthio)Butyric AcidCCSCCC(N)C(=O)O
6724-53-4229-775-52-(2,2-Dicyclohexylethyl)Piperidinium Hydrogen MaleateC1(CCCCC1)C(C1CCCCC1)C[C@@H]1NCCCC1.C(\C=C/C(=O)O)(O)=O
68-90-6200-695-2BenziodaroneCCc1oc2ccccc2c1C(=O)c3cc(I)c(O)c(I)c3
69-09-0200-701-3Chlorpromazine HydrochlorideN1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN(C)C.Cl
70374-39-9Lornoxicamc12c(S(N(C)C(=C1O)C(Nc1ccccn1)=O)(=O)=O)cc(s2)Cl
71125-38-7615-253-82h-1,2-Benzothiazine-3-Carboxamide, 4-Hydroxy-2-Methyl-N-(5-Methyl-2-Thiazolyl)-, 1,1-DioxideCN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc3ncc(C)s3
73590-58-6615-996-81h-Benzimidazole, 6-Methoxy-2-[[(4-Methoxy-3,5-Dimethyl-2-Pyridinyl)Methyl]Sulfinyl]-COc1ccc2nc([nH]c2c1)S(=O)Cc3ncc(C)c(OC)c3C
76095-16-4278-375-7(S)-1-[N-[1-(Ethoxycarbonyl)-3-Phenylpropyl]-L-Alanyl]-L-Proline MaleateN1(CCC[C@H]1C(O)=O)C([C@@H](N[C@H](CCc1ccccc1)C(OCC)=O)C)=O.OC(\C=C/C(O)=O)=O
76824-35-6616-396-9Propanimidamide, 3-[[[2-[(Aminoiminomethyl)Amino]-4-Thiazolyl]Methyl]Thio]-N-(Aminosulfonyl)-NC(=N)Nc1nc(CSCCC(=N)NS(=O)(=O)N)cs1
78628-80-5616-640-41-Naphthalenemethanamine, N-[(2e)-6,6-Dimethyl-2-Hepten-4-Yn-1-Yl]-N-Methyl-, Hydrochloride (1:1)CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12
79902-63-9616-751-8Butanoic Acid, 2,2-Dimethyl-, (1s,3r,7s,8s,8ar)-1,2,3,7,8,8a-Hexahydro-3,7-Dimethyl-8-[2-[(2r,4r)-Tetrahydro-4-Hydroxy-6-Oxo-2h-Pyran-2-Yl]Ethyl]-1-Naphthalenyl EsterCCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12
80-77-3201-307-4ChlormezanoneCN1C(c2ccc(Cl)cc2)S(=O)(=O)CCC1=O
86483-48-9Ciprofloxacin HydrochlorideN1CCN(CC1)c1c(F)cc2c(n(cc(c2=O)C(O)=O)C2CC2)c1.Cl
91-40-7202-066-8N-Phenylanthranilic AcidOC(=O)c1ccccc1Nc2ccccc2
91-64-5202-086-7Coumarinc12c(ccc(o1)=O)cccc2
94-20-2202-314-5ChlorpropamideCCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
964-52-3213-519-4Moxisylyte Hydrochloridec1(c(cc(C)c(c1)OC(C)=O)OCC[NH+](C)C)C(C)C.[ClH-]
97-77-8202-607-8DisulfiramCCN(CC)C(=S)SSC(=S)N(CC)CC