CmpdName	PubChemId	SMILE	Index
pimethixene maleate	4822	CN1CCC(=C2C3=CC=CC=C3SC4=CC=CC=C42)CC1	1
ZnCl2	5727	Cl[Zn]Cl	2
allyl sulfide	11617	C=CCSCC=C	3
ethoxyquin	3293	CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C	4
helenine	72724	CC1CCCC2(C1=CC3C(C2)OC(=O)C3=C)C	5
aminophenazone	6009	CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C	6
juglone	3806	C1=CC2=C(C(=O)C=CC2=O)C(=C1)O	7
niflumic acid	4488	C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F	8
bisphenol	6623	CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O	9
quercetin	5280343	C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O	10
ketoconazole	47576	CC(=O)N1CCN(CC1)C2=CC=C(C=C2)OCC3COC(O3)(CN4C=CN=C4)C5=C(C=C(C=C5)Cl)Cl	11
cloxyquin	2817	C1=CC2=C(C=CC(=C2N=C1)O)Cl	12
calvatic acid	99679	C1=CC(=CC=C1C(=O)O)[N+](=NC#N)[O-]	13
spironolactone	5833	CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C	14
azobenzene	2272	C1=CC=C(C=C1)N=NC2=CC=CC=C2	15
semustine	5198	CC1CCC(CC1)NC(=O)N(CCCl)N=O	16
amphotericin B	14956	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	17
estradiol	450	CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O	18
flufenamic acid	3371	C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F	19
ferulic acid	709	COC1=C(C=CC(=C1)C=CC(=O)O)O	20
thio-tepa	5453	C1CN1P(=S)(N2CC2)N3CC3	21
tetrandrine	73078	CN1CCC2=CC(=C3C=C2C1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)CC6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)OC)OC	22
4,6-dichloroindole-2-carboxylic acid	127988	C1=C(C=C2C(=C1Cl)C=C(N2)C(=O)O)Cl	23
benztropine	6832	CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=CC=C4	24
alizarin	6293	C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O	25
methoxyvone	4119	CC1=CC(=CC2=C1C(=O)C=C(O2)C3=CC=CC=C3)OC	26
propyl disulfide	12377	CCCSSCCC	27
nalidixic acid	4421	CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O	28
ciclopirox olamine	700	C(CO)N	29
metampicillin	4084	CC1(C(N2C(S1)C(C2=O)NC(=O)C(C3=CC=CC=C3)N=C)C(=O)O)C	30
prazosin hydrochloride	4893	COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4=CC=CO4)N)OC	31
bithionol	2406	C1=C(C=C(C(=C1Cl)O)SC2=CC(=CC(=C2O)Cl)Cl)Cl	32
mecysteine hydrochloride	29145	COC(=O)C(CS)N	33
solasodine	31342	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1	34
clozapine	2818	CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl	35
gossypol	3503	CC1=C(C(=C2C(=C1)C(=C(C(=C2C=O)O)O)C(C)C)O)C3=C(C=C4C(=C3O)C(=C(C(=C4C(C)C)O)O)C=O)C	36
parthenolide	108068	CC1=CCCC2(C(O2)C3C(CC1)C(=C)C(=O)O3)C	37
glafenine	3474	C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC(=CC3=NC=C2)Cl	38
biochanin A	5280373	COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O	39
allyl disulfide	16590	C=CCSSCC=C	40
idarubicin	42890	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)N)O	41
benzyl benzoate	2345	C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2	42
dyclonine	3180	CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2	43
dimercaptopropanol	3080	C(C(CS)S)O	44
nystatin	441086	CC1C=CC=CCCC=CC=CC=CC=CC(CC(C(C(CC(=O)CC(C(CCC(CC(CC(CC(=O)OC(C(C1O)C)C)O)O)O)O)O)O)C(=O)O)O)OC2C(C(C(C(O2)C)O)N)O	45
CID 630688	630688	CC1=CC=C(C=C1)P(=S)(C2=CC=C(C=C2)C)C3=CC=C(C=C3)C	46
BCNU	2578	C(CCl)NC(=O)N(CCCl)N=O	47
papuamide B	6475362	CCC(C)C=C(C)C=CC(C(C)(C(=O)NCC(=O)NC(C(C)O)C(=O)NC(C(C)N)C(=O)NC(C(C)C(C)C(=O)N)C(=O)NC1C(OC(=O)C2CCCCN2C(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC1=O)COC)C)C(C)O)C(C3=CC=C(C=C3)O)OC)C(C)C)O)O	48
fenpropimorph	91695	CC1CN(CC(O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C	49
benomyl	28780	CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC	50
amitriptyline hydrochloride	2160	CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31	51
chlorzoxazone	2733	C1=CC2=C(C=C1Cl)NC(=O)O2	52
meclizine hydrochloride	4034	CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl	53
droperidol	3168	C1CN(CC=C1N2C3=CC=CC=C3NC2=O)CCCC(=O)C4=CC=C(C=C4)F	54
clotrimazole	2812	C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4	55
osajin	95168	CC(=CCC1=C(C2=C(C3=C1OC(C=C3)(C)C)OC=C(C2=O)C4=CC=C(C=C4)O)O)C	56
latrunculin	6437378	CC1CCC2CC(CC(O2)(C3CSC(=O)N3)O)OC(=O)C=C(CCC=CC=C1)C	57
paroxetine hydrochloride	43815	C1CNCC(C1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4	58
cantharidin disodium	121474	CC1(C2CCC(C1(C)C(=O)[O-])O2)C(=O)[O-].[Na+].[Na+]	59
lefunamide	3899	CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F	60
piperine	4840	C1CCN(CC1)C(=O)C=CC=CC2=CC3=C(C=C2)OCO3	61
usnic acid	5646	CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O	62
tomatine	28523	CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(C(O2)CO)O)O)O)O)O)C)C)C)NC1	63
L-dopa	836	C1=CC(=C(C=C1CC(C(=O)O)N)O)O	64
mitotane	4211	C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl	65
CoCl2	24288	Cl[Co]Cl	66
drofenine hydrochloride	3166	CCN(CC)CCOC(=O)C(C1CCCCC1)C2=CC=CC=C2	67
1,7-octadiene	19460	C=CCCCCC=C	68
atorvastatin	60823	CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4	69
daunorubicin	30323	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)C)O)N)O	70
citrinin	219203	CC1C(OC=C2C1=C(C(=O)C(=C(O)O)C2=O)C)C	71
zaluzanin C	425954	C=C1CCC2C(C3C1CC(C3=C)O)OC(=O)C2=C	72
lawsone	3806	C1=CC2=C(C(=O)C=CC2=O)C(=C1)O	73
4-isopropyltropolone	3611	CC(C)C1=CC(=O)C(=CC=C1)O	74
vitamin K3	4055	CC1=CC(=O)C2=CC=CC=C2C1=O	75
phloretin	4788	C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O	76
podophyllotoxin	10607	COC1=CC(=CC(=C1OC)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O	77
PP2	448171	CC(C)(C)[N+]1=C2C(=C(N1)C3=CC=C(C=C3)Cl)C(=NC=N2)N	78
caffeine	2519	CN1C=NC2=C1C(=O)N(C(=O)N2C)C	79
CID 693632	693632	C1=CC(=CC(=C1)N=CC2=C(C(=CC=C2)Cl)Cl)C#N	80
fusarubin	73421	CC1(CC2=C(C3=C(C(=O)C=C(C3=O)OC)C(=C2CO1)O)O)O	81
novobiocin	9346	CC1=C(C=CC2=C1OC(=C(C2=O)NC(=O)C3=CC(=C(C=C3)O)CC=C(C)C)O)OC4C(C(C(C(O4)(C)C)OC)OC(=O)N)O	82
econazole nitrate	944	[N+](=O)(O)[O-]	83
mycophenolic acid	446541	CC1=C(C(=C(C2=C1COC2=O)O)CC=C(C)CCC(=O)O)OC	84
CID 604586	604586	CC1=C2CCN(CN2C3=C1C=C(C=C3)OC)C	85
CID 621889	621889	CC1=NN2C=C(N=C2[Se]1)C3=CC=CC=C3	86
CuSO4	1118	OS(=O)(=O)O	87
potassium disulfite	28019	[O-]S(=O)S(=O)(=O)[O-].[K+].[K+]	88
coralyne	23306	CC1=C2C=C(C(=CC2=CC3=[N+]1C=CC4=CC(=C(C=C43)OC)OC)OC)OC.[Cl-]	89
benzaldehyde	240	C1=CC=C(C=C1)C=O	90
aminacrine	7019	C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N	91
5-fluorouracil	3385	C1=C(C(=O)NC(=O)N1)F	92
promethazine hydrochloride	4927	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)N(C)C	93
estradiol acetate	157050	CC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4O)C	94
hexestrol	192197	CCC(C1=CC=C(C=C1)O)C(CC)C2=CC=C(C=C2)O	95
formestane	11273	CC12CCC(=O)C(=C1CCC3C2CCC4(C3CCC4=O)C)O	96
cisplatin	2768	Cl[Pt+2]Cl	97
amsacrine	2179	COC1=C(C=CC(=C1)NS(=O)(=O)C)NC2=C3C=CC=CC3=NC4=CC=CC=C42	98
pyrithione zinc	23994	[Zn]	99
mitoxanthrone hydrochloride	4212	C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO	100
quinacrine hydrochloride	237	CCN(CC)CCCC(C)NC1=C2C=C(C=CC2=NC3=C1C=CC(=C3)Cl)OC	101
thiotepa	5453	C1CN1P(=S)(N2CC2)N3CC3	102
1,4-dimethylendothall	3225	C1CC2C(C(C1O2)C(=O)O)C(=O)O	103
paraquat	15939	C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C	104
nitrendipine	4507	CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C	105
5-fluorouridine	9427	C1=C(C(=O)NC(=O)N1C2C(C(C(O2)CO)O)O)F	106
thujaplicin alpha	12649	CC(C)C1=CC=C(C(=O)C=C1)O	107
trifluoperazine dihydrochloride	5566	CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F	108
curcumin	2889	COC1=C(C=CC(=C1)C=CC(=O)CC(=O)C=CC2=CC(=C(C=C2)O)OC)O	109
nerol	637566	CC(=CCCC(=CCO)C)C	110
terreic acid	91437	CC1=C(C(=O)C2C(C1=O)O2)O	111
bruceantin	5370239	CC1=C(C(=O)CC2(C1CC3C45C2C(C(C(C4C(C(=O)O3)OC(=O)C=C(C)C(C)C)(OC5)C(=O)OC)O)O)C)O	112
menadione epoxide	85845	CC12C(O1)C(=O)C3=CC=CC=C3C2=O	113
MPP+	39484	C[N+]1=CC=C(C=C1)C2=CC=CC=C2	114
estrone acetate	92846	CC(=O)OC1=CC2=C(C=C1)C3CCC4(C(C3CC2)CCC4=O)C	115
reserpine	5770	COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC	116
cantharidin	242847	C1=CC=C(C(=C1)NC=O)SC2=C(C=CC(=C2)C(F)(F)F)[N+](=O)[O-]	117
wortmannin	312145	CC(=O)OC1CC2(C(CCC2=O)C3=C1C4(C(OC(=O)C5=COC(=C54)C3=O)COC)C)C	118
chloroacetoxyquinoline	2718	CC(=O)OC1=C2C(=C(C=C1)Cl)C=CC=N2	119
mitoxanthrone	4212	C1=CC(=C2C(=C1NCCNCCO)C(=O)C3=C(C=CC(=C3C2=O)O)O)NCCNCCO	120
aminopterin	2154	C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N	121
amoxepine	2170	C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl	122
carmustine	2578	C(CCl)NC(=O)N(CCCl)N=O	123
melphalan	4053	C1=CC(=CC=C1CC(C(=O)O)N)N(CCCl)CCCl	124
tryptanthrin	73549	C1=CC=C2C(=C1)C(=O)N3C4=CC=CC=C4C(=O)C3=N2	125
phenothrin	4767	CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C	126
dianemycin	5475287	CC1CC(C(OC1C2CC(C3(O2)C(C(CC(O3)C4(CCC5(O4)CC(C(C(O5)C(C)C=C(C)C(=O)C(C)CC(C)C(=O)O)C)O)C)OC6CCC(C(O6)C)OC)C)C)(CO)O)C	127
bouvardin	429598	CC1C(=O)NC(C(=O)N(C(C(=O)NC(C(=O)N(C2C(C3=CC=C(C=C3)OC4=C(C=CC(=C4)CC(C(=O)N1)N(C2=O)C)O)O)C)C)CC5=CC=C(C=C5)OC)C)C	128
verrucarin A	6437060	CC1CCOC(=O)C=CC=CC(=O)OC2CC3C4(C2(C5(CCC(=CC5O3)C)COC(=O)C1O)C)CO4	129
brefeldin A	5351204	CC1CCCC=CC2CC(CC2C(C=CC(=O)O1)O)O	130
nimustine	39214	CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O	131
probucol	4912	CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)SC(C)(C)SC2=CC(=C(C(=C2)C(C)(C)C)O)C(C)(C)C	132
CID 688028	688028	CC1=CC=CC=C1NC(=S)NC2=CC=CC=C2C	133
bromocriptine mesylate	6395	CS(=O)(=O)O	134
flunarizine hydrochloride	941361	C1CN(CCN1CC=CC2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F	135
paromomycin sulfate	1118	OS(=O)(=O)O	136
DMSO 4%	679	CS(=O)C	137
teniposide	275784	COC1=CC(=CC(=C1O)OC)C2C3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)OC6C(C(C7C(O6)COC(O7)C8=CC=CS8)O)O	138
embelin	3218	CCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O	139
fluconazole	3365	C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O	140
CID 144303	144303	CC1=CC(=C(C=C1)CC#N)C	141
leucovorin	54575	C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	142
aureobasidin A	72050	CCC(C)C1C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)OC(C(=O)N(C(C(=O)NC(C(=O)N(C(C(=O)N2CCCC2C(=O)N1)CC3=CC=CC=C3)C)CC4=CC=CC=C4)C(C)C)C)C(C)CC)C(C)(C)O)C)CC(C)C)C(C)C)C	143
PP1	1400	CC1=CC=C(C=C1)C2=NN(C3=C2C(=NC=N3)N)C(C)(C)C	144
mebendazole	4030	COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3	145
CID 632839	632839	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)SC)OC)OC=O)OC	146
hydroxyurea	3657	C(=O)(N)NO	147
naringenin	932	C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O	148
fenbufen	3335	C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCC(=O)O	149
caspofungin	151068	CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)O)O)O)C(CCN)O)O)NCCN)O	150
lipoxamycin	1118	OS(=O)(=O)O	151
methotrexate	126941	CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O	152
AG 1478 (Biomol)	2051	COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Cl)OC	153
miconazole	4189	C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl	154
K2Cr2O7	24502	[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-].[K+].[K+]	155
CID 652287	652287	COCCCNCC(=O)NC1=CC=C(C=C1)OC(F)(F)F	156
thiolutin	6870	CC(=O)NC1=C2C(=CSS2)N(C1=O)C	157
bromhexine hydrochloride	2442	CN(CC1=CC(=CC(=C1N)Br)Br)C2CCCCC2	158
rapamycin	5358081	CC1CCC2CC(C(=CC=CC=CC(CC(C(=O)C(C(C(=CC(C(=O)CC(OC(=O)C3CCCCN3C(=O)C(=O)C1(O2)O)C(C)CC4CCC(C(C4)OC)O)C)C)O)OC)C)C)C)OC	159
citropten	2775	COC1=CC(=C2C=CC(=O)OC2=C1)OC	160
fendiline hydrochloride	3336	CC(C1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3	161
ursodiol	31401	CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C	162
berberine chloride	423008	COC1=C(C2=CN3CCC4=CC5=C(C=C4C3C=C2C=C1)OCO5)OC	163
triphenyltin	91481	C1=CC=C(C=C1)[Sn+](C2=CC=CC=C2)C3=CC=CC=C3	164
itraconazole	55283	CCC(C)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5COC(O5)(CN6C=NC=N6)C7=C(C=C(C=C7)Cl)Cl	165
tolfenamic acid	5507	CC1=C(C=CC(=C1)NC2=CC=CC=C2C(=O)O)Cl	166
hygromycin	6433481	CC(=CC1=CC(=C(C=C1)OC2C(C(C(O2)C(=O)C)O)O)O)C(=O)NC3C(C(C4C(C3O)OCO4)O)O	167
emodin	3672	CC(C)CC1=CC=C(C=C1)C(C)C(=O)O	168
sulfanilamide	5333	C1=CC(=CC=C1N)S(=O)(=O)N	169
suxibuzone	5362	CCCCC1(C(=O)N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)COC(=O)CCC(=O)O	170
terbinafine	1549008	CC(C)(C)C#CC=CCN(C)CC1=CC=CC2=CC=CC=C21	171
ethaverine hydrochloride	3280	CCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OCC)OCC)OCC	172
aclacinomycin A	308141	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O	173
bisacodyl	2391	CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3	174
resveratrol	5056	C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O	175
metergoline	28693	CN1CC(CC2C1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5	176
estradiol diacetate	3264	CC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)OC(=O)C)C	177
chrysin	5281607	C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O	178
sulconazole nitrate	944	[N+](=O)(O)[O-]	179
trichlormethine	5561	C(CCl)N(CCCl)CCCl	180
PABA	978	C1=CC(=CC=C1C(=O)O)N	181
chloroxine	2722	C1=CC2=C(C(=C(C=C2Cl)Cl)O)N=C1	182
norcantharidin	93004	C1CC2C3C(C1O2)C(=O)OC3=O	183
meclocycline sulfosalicylate	7322	C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O	184
cyclamin	418710	CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)OC5C(C(C(C(O5)CO)O)OC6C(C(C(C(O6)CO)O)O)O)OC7C(C(C(CO7)O)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)C)CCC91C3(CC(C2(C9CC(CC2)(C)C=O)CO1)O)C)C)C	185
trimeprazine tartrate	5574	CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C	186
merbromin	8505	C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C=C4OC5=C(C(=C(C=C35)Br)[O-])[Hg])[O-])Br.O.[Na+].[Na+]	ERROR_187
streptovitacin	91467	CC1CC(CC(C1=O)C(CC2CC(=O)NC(=O)C2)O)(C)O	188
triamterene	5546	C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N	189
sanguinarine sulfate	5154	C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6	190
fenofibrate	3339	CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl	191
1,3-diallylurea	74537	C=CCNC(=O)NCC=C	192
indirubin	5359405	C1=CC=C2C(=C1)C(=C3C(=O)C4=CC=CC=C4N3)C(=O)N2	193
methoxsalen	4114	COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2	194
proadifen hydrochloride	4910	CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC	195
rhizoxin	5376726	CC1C=CC2C(O2)(C(CC(OC(=O)C3C(O3)CC4CC1OC(=O)C4)C(C)C(C(=CC=CC(=CC5=COC(=N5)C)C)C)OC)O)C	196
chlorambucil	2708	C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl	197
exalamide	3316	CCCCCCOC1=CC=CC=C1C(=O)N	198
acriflavinium hydrochloride	407200	CN1C2=CC(C=CC2=CC3=C1C=C(C=C3)N)N	199
piperidolate hydrochloride	4839	CCN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3	200
promazine hydrochloride	4926	CN(C)CCCN1C2=CC=CC=C2SC3=CC=CC=C31	201
aphidicolin glycinate	432118	CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(COC(=O)CN)O)(C)CO)O	202
mefenamic acid	4044	CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C	203
fenbendazole	3334	COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3	204
distamycin A	3115	CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC=O	205
filipin	6433194	CCCCCC(C1C(CC(CC(CC(CC(CC(CC(C(=CC=CC=CC=CC=CC(C(OC1=O)C)O)C)O)O)O)O)O)O)O)O	206
dichlofenac sodium	3033	C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=CC=C2Cl)Cl	207
econazole	3198	C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl	208
pimpinellin	4825	COC1=C(C2=C(C=CO2)C3=C1C=CC(=O)O3)OC	209
tolnaftate	5510	CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2	210
piromidic acid	4855	CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCCC3)C(=O)O	211
phenanthroline monohydrochloride	1318	C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1	212
benfluorex hydrochloride	2318	CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2	213
BCS	193613	C1=CC=C(C=C1)CSCC(C(=O)O)N	214
NaCl	24291	[Na+].[Cl-]	215
tunicamycin	6433557	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	216
psoralen	4981	CC(C)(C(CC1=C2C=CC(=O)OC2=C(C3=C1C=CO3)OC)O)O	217
caracemide	54747	CC(=O)N(C(=O)NC)OC(=O)NC	218
perillic acid	1256	CC(=C)C1CCC(=CC1)C(=O)O	219
estradiol propionate	19571	CCC(=O)OC1CCC2C1(CCC3C2CCC4=C3C=CC(=C4)O)C	220
lapachol	3884	CC(=CCC1=C(C2=CC=CC=C2C(=O)C1=O)O)C	221
wiskostatin	2775510	CN(C)CC(CN1C2=C(C=C(C=C2)Br)C3=C1C=CC(=C3)Br)O	222
xanthohumol	639665	CC(=CCC1=C(C=C(C(=C1O)C(=O)C=CC2=CC=C(C=C2)O)OC)O)C	223
monastrol	794323	CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)O)C	224
thyronine	102544	C1=CC(=CC=C1CC(C(=O)O)N)OC2=CC=C(C=C2)O	225
staurosporine	358479	CC12C(C(CC(O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)OC	226
myriocin	301119	CCCCCCC(=O)CCCCCCC=CCC(C(C(CO)(C(=O)O)N)O)O	227
phenolphthalein	4764	C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O	228
progesterone	5994	CC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C	229
mitomycin c	5746	CC1=C(C(=O)C2=C(C1=O)N3CC4C(C3(C2COC(=O)N)OC)N4)N	230
thimerosal	5442	CC[Hg+]	231
nitromide	4511	C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)N	232
anisomycin	253602	CC(=O)OC1C(CNC1CC2=CC=C(C=C2)OC)O	233
paclitaxel	441276	CC1=C2C(C(=O)C3(C(CC4C(C3C(C(C2(C)C)(CC1OC(=O)C(C(C5=CC=CC=C5)NC(=O)C6=CC=CC=C6)O)O)OC(=O)C7=CC=CC=C7)(CO4)OC(=O)C)O)C)OC(=O)C	234
pyrimethamine	4993	CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl	235
diflunisal	3059	C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O	236
beclomethasone dipropionate	21700	CCC(=O)OCC(=O)C1(C(CC2C1(CC(C3(C2CCC4=CC(=O)C=CC43C)Cl)O)C)C)OC(=O)CC	237
phenoxybenzamine hydrochloride	4768	CC(COC1=CC=CC=C1)N(CCCl)CC2=CC=CC=C2	238
CID 697443	697443	CC1=CC=C(C=C1)C2=NN3C4=C(C(=O)CC(C4)(C)C)SC3=N2	239
doxorubicin	31703	CC1C(C(CC(O1)OC2CC(CC3=C(C4=C(C(=C23)O)C(=O)C5=C(C4=O)C=CC=C5OC)O)(C(=O)CO)O)N)O	240
1,8-nonadiene	78612	C=CCCCCCC=C	241
cantharidin analog	93004	C1CC2C3C(C1O2)C(=O)OC3=O	242
nicardipine hydrochloride	4474	CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC	243
bostrycoidin	5458195	CC1=CC2=C(C3=C(C(=O)C=C(C3=O)OC)C(=O)C2=CN1)O	244
dicumarol	653	C1=CC=C2C(=C1)C(=O)C(=C(O2)O)CC3=C(OC4=CC=CC=C4C3=O)O	245
rotenone	6758	CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC	246
haloperidol	3559	C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F	247
clofoctol	2799	CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)CC2=C(C=C(C=C2)Cl)Cl	248
splitomicin	98646	C1COC2=C(C1=O)C3=CC=CC=C3C=C2	249
cytarabine	6253	C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O	250
bufexamac	2466	CCCCOC1=CC=C(C=C1)CC(=O)NO	251
dieldrin	222547	C1C2C3C(C1C4C2O4)C5(C(=C(C3(C5(Cl)Cl)Cl)Cl)Cl)Cl	252
thiabendazole	5430	C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3	253
propiomazine maleate	4940	CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)N(C)C	254
floxuridine	3363	C1C(C(OC1N2C=C(C(=O)NC2=O)F)CO)O	255
thiram	5455	CN(C)C(=S)SSC(=S)N(C)C	256
alverine citrate	311	C(C(=O)O)C(CC(=O)O)(C(=O)O)O	257
hexetidine	3607	CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)N	258
aklavin hydrochloride	264889	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)OC5CC(C(C(O5)C)O)N(C)C)O.Cl	259
camptothecin	24360	CCC1(C2=C(COC1=O)C(=O)N3CC4=CC5=CC=CC=C5N=C4C3=C2)O	260
fenoprofen	3342	CC(C1=CC(=CC=C1)OC2=CC=CC=C2)C(=O)O	261
FeCl4	27463	Cl[Fe-](Cl)(Cl)Cl	ERROR_262
mechlorethamine	4033	CN(CCCl)CCCl	263
HgCl2	24085	Cl[Hg]Cl	264
domperidone	3151	C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O	265
calyculin A	440644	CC1C(CC2(C(C(C(O2)C(CC(C(C)C(C(C)C=C(C)C(=CC=CC(=CC#N)C)C)O)O)OC)OP(=O)(O)O)(C)C)OC1CC=CC3=COC(=N3)C(C)CCNC(=O)C(C(C(COC)N(C)C)O)O)O	266
sodium meclofenamate	4037	CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl	267
nsc95397	262093	C1=CC=C2C(=C1)C(=O)C(=C(C2=O)SCCO)SCCO	268
danthron	2950	C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O	269
CID 678146	678146	CCN1C2=C(N=C1NCC3=CC=CC=C3)N(C(=O)NC2=O)C	270
damnacanthal	2948	COC1=C2C(=CC(=C1C=O)O)C(=O)C3=CC=CC=C3C2=O	271
5-fluorocytosine	3366	C1=NC(=O)NC(=C1F)N	272
lovastatin	53232	CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC3CC(CC(=O)O3)O)C	273
oxethazine	4621	CC(C)(CC1=CC=CC=C1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC2=CC=CC=C2	274
protoveratrine B	222158	CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(C(C)O)O)O)C)OC(=O)C)OC(=O)C)O)O	275
neomycin sulfate	1118	OS(=O)(=O)O	276
borrelidin	5357974	CC1CC(CC(C(C(=CC=CCC(OC(=O)CC(C(C1)C)O)C2CCCC2C(=O)O)C#N)O)C)C	277
cycloheximide	6197	CC1CC(C(=O)C(C1)C(CC2CC(=O)NC(=O)C2)O)C	278
FK506	439492	CC1CC(C2C(CC(C(O2)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C(CC(=O)C(C=C(C1)C)CC=C)O)C)C(=CC4CCC(C(C4)OC)O)C)O)C)OC)OC	279
nocodazole	4122	COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CS3	280
alverine citrate	5702005	CCN(CCCC1=CC=CC=C1)CCCC2=CC=CC=C2.CC(CC(=O)O)(CC(=O)O)C(=O)O	ERROR_281
ansamitosin	5477086	CC1C2CC(C(C=CC=C(CC3=CC(=C(C(=C3)OC)Cl)N(C(=O)CC(C4(C1O4)C)OC(=O)C(C)C)C)C)OC)(NC(=O)O2)O	282
carbendazine	25429	COC(=O)NC1=NC2=CC=CC=C2N1	283
cinerubin A	122802	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)OC7CCC(=O)C(O7)C)O)N(C)C)O	284
colchicine	2833	CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC	ERROR_285
DMSO	679	CS(=O)C	ERROR_286
ipriflavone	3747	C(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3	ERROR_287
LiCl	433294	[Li+].[Cl-]	ERROR_288
rutilantin	159908	CCC1(CC(C2=C(C1C(=O)OC)C=C3C(=C2O)C(=O)C4=C(C=CC(=C4C3=O)O)O)O)O	ERROR_289
sirtinol	5717148	CC(C1=CC=CC=C1)NC(=O)C2=CC=CC=C2NC=C3C(=O)C=CC4=CC=CC=C43	ERROR_290
trichostatin A	444732	CC(C=C(C)C=CC(=O)NO)C(=O)C1=CC=C(C=C1)N(C)C	ERROR_291