path: root/src/bbp2.smi

c12c(c(ccc1)Cl)C(N(Cc1n2cnc1c1nc(on1)[C@](CO)(C)O)C)=O	1	35	n	1
NCCc1cn2c(n1)cccc2	2	1-47	n	1
CCCN(CCC)CCc1ccc(c2c1CC(N2)=C)O	3	1-48	p	1
c1(c2c(cc(F)cc2)on1)C1CCN(CCc2c(n3c([C@@H](CCC3)O)nc2C)=O)CC1	4	9-OH-risperidone	p	1
c12c(C(c3ccccc3)=NCc3n1c(nn3)C)cc(Cl)cc2	5	Alprazolam	p	1
C1(\c2c(CCc3c1cccc3)cccc2)=C\CCN(C)C	6	Amitriptyline	p	1
c12c(ncnc1O)[nH]nc2	7	Allopurinol	p	1
n1(c2ccccc2)n(c(C)cc1=O)C	8	Antipyrine	p	1
c1(c(cccc1)OC(C)=O)C(O)=O	9	Aspirin	p	1
N(C(NCCCl)=O)(CCCl)N=O	10	BCNU	p	1
c12c(n(c(=O)n(c1=O)C)C)ncn2C	11	Caffeine	p	1
N1(c2c(cccc2)C=Cc2c1cccc2)C(N)=O	12	Carbamazepine	p	1
c1(N(CCCl)CCCl)ccc(CCCC(O)=O)cc1	13	Chlorambucil	n	1
N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN(C)C	14	Chlorpromazine	p	1
c1(c([nH]cn1)C)CSCCN\C(=[NH]\C#N)NC	15	Cimetidine	n	1
c1(NC=2NCCN2)c(cccc1Cl)Cl	16	Clonidine	p	1
c12[C@]34[C@@H]5[C@H]([N@@](C)CC4)Cc2ccc(c1O[C@H]3[C@@H](O)C=C5)OC	17	Codeine	p	1
N1(c2c(CCc3c1cccc3)cccc2)CCCNC	18	Desipramine	p	1
n1(c2c(c(ncn2)O)nc1)[C@@H]1O[C@H](CO)CC1	19	Didanosine	n	1
n1(c2c(cc(Cl)cc2)[nH]c1=O)C1CCN(CCCn2c3c(cccc3)[nH]c2=O)CC1	20	Domperidone	p	1
N1([C@@H](c2ccc(Cl)cc2)c2ccccc2)CCN(CCOCCO)CC1	21	Hydroxyzine	p	1
c1([C@@H](C(O)=O)C)ccc(CC(C)C)cc1	22	Ibuprofen	p	1
c1c(c(ncc1)CCCCNc1nc(c(c[nH]1)Cc1ccc(nc1)C)=O)OC	23	Icotidine	n	1
N1(c2c(CCc3c1cccc3)cccc2)CCCN(C)C	24	Imipramine	p	1
c12c(c(CC(O)=O)c(n1C(c1ccc(Cl)cc1)=O)C)cc(OC)cc2	25	Indometacin	n	1
c12c(C(N(Cc3n1cnc3c1noc(n1)C(C)C)C)=O)c(ccc2)Cl	26	L-663581	p	1
CN(C)Cc1ccc(CSCCNc2nc(=O)c(Cc3ccc(C)nc3)c[nH]2)o1	27	Lupitidine	n	1
N(c1ccccn1)(Cc1ccc(OC)cc1)CCN(C)C	28	Mepyramine	p	1
N12[C@H](c3c(cccc3)Cc3c1cccc3)C[N@](C)CC2	29	Mianserin	p	1
c12c(C(c3c(cccc3)F)=NCc3n1c(nc3)C)cc(Cl)cc2	30	Midazolam	p	1
N12[C@H](c3c(cccc3)Cc3c1nccc3)C[N@](C)CC2	31	Mirtazapine	p	1
N1(c2c(NC(c3c1nccc3)=O)c(ccn2)C)C1CC1	32	Nevirapine	p	1
C1NCCN(C1)c1ccc(c(n1)Cl)C(F)(F)F	33	Org12962	p	1
c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CNC1	34	Org30526	p	1
c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)CNCC1)O	35	Org32104	p	1
c1ccc(c(c1)[C@H](CC=C)N)c1c2c(on1)cccc2	36	Org34167	p	1
c1c2c(ccc1)[C@@]1([C@@H](c3cccc(c3O2)C)C[N@](CC1)C)O	37	Org4428	p	1
c1c2c(cc(c1)Cl)[C@@H]1[C@H](c3ccccc3O2)CN(C1)C	38	Org5222	p	1
c12C(c3ccccc3)=N[C@H](O)C(Nc1ccc(c2)Cl)=O	39	Oxazepam	p	1
c1(oc([CH2+]SCCN\C(=C\[N+](=O)[O-])NC)cc1)CN(C)C	40	Ranitidine	n	1
c1(c2c(cc(F)cc2)on1)C1CCN(CCc2c(n3c(CCCC3)nc2C)=O)CC1	41	Risperidone	p	1
C1(C(NC(=[O-])NC1=O)=O)([C@H](CCC)C)[CH-]C	42	Pentobarbital	p	1
c12[C@]3([C@H]([N@](C)CC3)N(c1ccc(c2)OC(Nc1ccccc1)=O)C)C	43	Phenserine	p	1
c12[C@]3([C@@H](N(C)c1ccc(c2)OC(NC)=O)[N@](C)CC3)C	44	Physostigmine	p	1
N1(c2c(Sc3c1cccc3)cccc2)CCCN(C)C	45	Promazine	p	1
c1(c(cccc1)O)C(O)=O	46	Salicylicacid	n	1
c1c(c(ncc1Br)CCCCNc1nc(c(c[nH]1)Cc1ccc(nc1)C)=O)C	47	Temelastine	n	1
c12c(n(c(=O)n(c1=O)C)C)nc[nH]2	48	Theophylline	p	1
N1(c2c(Sc3c1cccc3)ccc(c2)SC)CC[C@H]1[N@@](CCCC1)C	49	Thioridazine	p	1
C1[C@H]2[C@H]3[C@@H](C4=C(CC(=O)CC4)C[C@H]3C)CC[C@@]2([C@@](C#C)(O)C1)C	50	Tibolone	p	1
c1(nc(NC(N)=[NH2])sc1)CSCCN\C(=[NH]\C#N)NC	51	Tiotidine	p	1
C(CCC)(CCC)C(=O)[O-]	52	Valproicacid	p	1
c1([C@](CCC[N@](CCc2cc(c(OC)cc2)OC)C)(C(C)C)C#N)cc(c(OC)cc1)OC	53	Verapamil	p	1
C1CN(CCC1)Cc1cccc(c1)OCCCNc1nc2c(s1)cccc2	54	Zolantidine	p	1
n12c3c(C(c4c(cccc4)F)=NCc1cnc2CO)cc(Cl)cc3	55	1-hydroxymidazolam	p	2
C(C)(Cl)(Cl)Cl	56	111-trichloroethane	p	2
C(CCl)(F)(F)F	57	111-trifluoro-2-chloroethane	p	2
CC(CCC)C	58	2-methylpentane	p	2
CC(CO)C	59	2-methylpropanol	p	2
CC(CC)(C)C	60	22-dimethylbutane	p	2
CC[C@H](CCC)C	61	3-methylhexane	p	2
CCC(CC)C	62	3-methylpentane	p	2
c12c(C(c3c(cccc3)F)=N[C@@H](c3n1c(nc3)C)O)cc(Cl)cc2	63	4-hydroxymidazolam	p	2
c1c(NC(C)=O)ccc(O)c1	64	Acetaminophen	p	2
n1(c2ccccc2)c(c(N(C)C)c(n1C)C)=O	65	Aminopyrine	p	2
C1(C(NC(=O)NC1=O)=O)(CCC(C)C)CC	66	Amobarbital	p	2
c1(ccc(CC(N)=O)cc1)OC[C@@H](CNC(C)C)O	67	Atenolol	n	2
c1ccccc1	68	Benzene	p	2
c12n(c3c(c(ccc3)Br)C(N3[C@H]1CCC3)=O)cnc2C(OC(C)(C)C)=O	69	Bretazenil	p	2
c1(C2(CCN(CCCC(c3ccc(F)cc3)=O)CC2)O)ccc(Br)cc1	70	Bromperidol	p	2
CCC(C)=O	71	Butanone	p	2
c12N(c3ccccc3)C(CC(N(c1ccc(c2)Cl)C)=O)=O	72	Clobazam	p	2
C1CCCCC1	73	Cyclohexane	p	2
C1CC1	74	Cyclopropane	p	2
N1(c2c(CCc3c1cccc3)cccc2)CCCN	75	Desmethyldesipramine	p	2
C=1(c2c(N(C)C(CN1)=O)ccc(c2)Cl)c1ccccc1	76	Diazepam	p	2
C(Cl)Cl	77	Dichloromethane	p	2
CCOCC	78	Diethylether	p	2
C=COC=C	79	Divinylether	p	2
C([C@@H](F)Cl)(OC(F)F)(F)F	80	Enflurane	p	2
C(C)O	81	Ethanol	p	2
c1(ccccc1)CC	82	Ethylbenzene	p	2
n12c3c(C(=O)N(Cc1c(C(OCC)=O)nc2)C)cc(F)cc3	83	Flumazenil	p	2
c12C(c3c(cccc3)F)=[NH+]CC(N(c1ccc(c2)[N+](=O)[O-])C)=O	84	Flunitrazepam	p	2
c12N(c3c(cccc3)Sc1ccc(c2)C(F)(F)F)CCCN1CCN(CCO)CC1	85	Fluphenazine	p	2
C(COC=C)(F)(F)F	86	Fluroxene	p	2
c1(C2(CCN(CCCC(c3ccc(F)cc3)=O)CC2)O)ccc(Cl)cc1	87	Haloperidol	p	2
C([C@@H](Cl)Br)(F)(F)F	88	Halothane	p	2
CCCCCCC	89	Heptane	p	2
CCCCCC	90	Hexane	p	2
C=1([C@]2(C(N(C(=O)NC2=O)C)=O)C)CCCCC1	91	Hexobarbital	p	2
c12ccccc2C[C@H]([C@H]1NC([C@H](Cc1ccccc1)C[C@@H](CN1[C@@H](C[N@](Cc2cccnc2)CC1)C(NC(C)(C)C)=O)O)=O)O	92	Indinavir	p	2
C([C@H](OC(F)F)Cl)(F)(F)F	93	Isoflurane	p	2
c12N(c3c(cccc3)Sc1ccc(c2)[S@@](C)=O)CC[C@H]1[N@@](CCCC1)C	94	Mesoridazine	p	2
C1([C@](C(NC(N1C)=[O-])=O)([C@@H](C#CCC)C)CC=C)=[O-]	95	Methohexital	p	2
C(C(Cl)Cl)(OC)(F)F	96	Methoxyflurane	p	2
C1(CCCC1)C	97	Methylcyclopentane	p	2
c12c3c(ccc1C[C@@H]1[C@@H]4C=C[C@@H]([C@@H]([C@]24CC[N@@]1C)O3)O)O	98	Morphine	p	2
N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCNC	99	Nor-1-chlorpromazine	p	2
N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN	100	Nor-2-chlorpromazine	p	2
N1(c2c(Sc3c1cccc3)ccc(c2)SC)CC[C@H]1NCCCC1	101	Northioridazine	p	2
C1N(CCN(C1)c1cc(ccn1)C(F)(F)F)CCCCN1C(CCC1)=O	102	Org13011	p	2
O=c1c2c([nH]c(=O)n1C)ncn2C	103	Paraxanthine	p	2
CCCCC	104	Pentane	p	2
N1(N(c2ccccc2)C(=O)C(C1=O)CCCC)c1ccccc1	105	Phenylbutazone	p	2
c1([C@@]2(c3ccccc3)NC(=[O-])NC2=O)cccc[c-]1	106	Phenytoin	p	2
CCCO	107	Propanol	p	2
CC(C)=O	108	Propanone	p	2
c12c(OC[C@@H](CNC(C)C)O)cccc1cccc2	109	Propranolol	p	2
c12c([C@@H]([C@@H]3[N@@]4C[C@H](C=C)[C@H](C3)CC4)O)ccnc1ccc(c2)OC	110	Quinidine	p	2
c1c2c(sc1)C(N(Cc1n2cnc1C(=O)OC(C)(C)C)C)=O	111	RO19-4603	p	2
C1C(Nc2c1c(ccc2)CCN(CCC)CCC)=O	112	SKF101468	p	2
C1C(Nc2c1c(ccc2O)CCN(CCC)CCC)=O	113	SKF89124	p	2
N(C(=O)c1c(O)cccc1)CC(=O)O	114	Salicyluricacid	p	2
C[N@@]1CCCC[C@H]1CCN1c2ccccc2Sc2ccc(cc12)S(C)(=O)=O	115	Sulforidazine	p	2
C([C@@H](F)Br)C(F)(F)F	116	Teflurane	p	2
c12c(c([nH]c(n1C)=O)=O)n(C)cn2	117	Theobromine	p	2
C1(C(C(NC(N1)=S)=O)([C@@H](CCC)C)CC)=O	118	Thiopental	P	2
c1(ccccc1)C	119	Toluene	p	2
c12c(C(c3c(cccc3)Cl)=NCc3n1c(nn3)C)cc(Cl)cc2	120	Triazolam	p	2
c12N(c3c(cccc3)Sc1ccc(c2)C(F)(F)F)CCCN1CCN(C)CC1	121	Trifluoperazine	p	2
C(=C\Cl)(\Cl)Cl	122	Trichloroethylene	p	2
C(Cl)(Cl)Cl	123	Trichloromethane	p	2
c1c(nccc1)CCNC	124	Y-G14	p	2
c1c(nccc1)CCN(C)C	125	Y-G15	p	2
n1c(scc1)CCN	126	Y-G16	p	2
n1c(scc1c1ccccc1)CCN	127	Y-G19	n	2
c1c(nc2n1cccc2)CCN	128	Y-G20	n	2
n1([C@H]2C[C@H](N=[N+]=N)[C@H](O2)CO)c([nH]c(=O)c([cH+]1)C)=O	129	Zidovudine	p	2
c1c(cccc1C)C	130	m-Xylene	p	2
c1(c(cccc1)C)C	131	o-Xylene	p	2
c1(ccc(C)cc1)C	132	p-Xylene	p	2
CC(C)O	133	2-propanol	p	3
c12[C@@H]3[C@@H](c4c(cccc4)N(c1cccc2)C(N)=O)O3	134	Carbamazepineepoxide	p	3
c12c(nc(c(c1C(N[C@@H](CC)c1ccccc1)=O)C)c1ccccc1)cccc2	135	SB-222200	P	3
c1cc(ccc1CCCC(OC(C)(C)C)=O)N(CCCl)CCCl	136	Tertbutylchlorambucil	P	3
C(=C)(Cl)(Cl)Cl	137	Trichloroethene	p	3
c1(ncccc1NC(C)C)N1CCN(C(c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)=O)CC1	138	Delavirdine	n	4
C(c1ccccc1)(c1ccccc1)OC1CCN(CCCC(c2ccc(C(C)(C)C)cc2)=O)CC1	139	Ebastine	n	4
N1(c2c(NC(c3c1cccc3)=O)cccn2)C(CN1CCN(C)CC1)=O	140	Pirenzepine	p	4
c12c(Sc3c(N1C[C@@H](N(C)C)C)cccc3)cccc2	141	Promethazine	P	4
s1cc(CSCCN\C(NC)=[NH]\C#N)nc1\[NH]=C(\N)N	142	38508	p	4
c1cc(c2nc(sc2)CCN)ccc1	143	22767	n	4
c1cc(CCNC)ncc1	144	24228	p	4
c1cc(CCN(C)C)ncc1	145	24593	p	4
s1c(ncc1)CCN	146	24959	p	4
c1nc(C2CCN(CC2)C(NC2CCCCC2)=S)c[nH]1	147	25324	p	4
c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)C[N@](CC3)C	148	7-K06	p	5
c1c(Cl)nc(N2CCN(CCCCN3C(CCC3)=O)CC2)cc1C(F)(F)F	149	7-K08	p	5
c1ccc2Oc3c(cc(cc3)Cl)[C@@H]3[C@@H](c2c1)CNCC3	150	7-K10	p	5
c1c(c(ncc1)CSCCN\C(=[NH]\C#N)NCC)Br	151	12	n	6
c1cc(ncc1)CSCCNc1c(cc[nH]1)[N+](=O)[O-]	152	14	p	6
c1(cc(nc(c1C)C)C(SC(CNc1c(cc[nH]1)[N+](=O)[O-])(C)C)(C)C)C	153	15	p	6
n1c(csc1\[NH]=C(\N)N)c1ccccc1	154	16	p	6
n1c(csc1\[NH]=C(\N)N)c1cccc(c1)N	155	17	n	6
n1c(csc1\[NH]=C(\N)N)c1cccc(c1)NC(C)=O	156	18	n	6
n1c(csc1\[NH]=C(\N)N)c1cccc(c1)N\C(NC)=[NH]\C#N	157	19	n	6
s1cc(nc1\[NH]=C(\N)N)C	158	2	p	6
c1(c(oc(c1C)C(N(C(C)(N)C)C(N)(C)C)(C)C)C)C.C[NH+]O.[OH-]	159	22	p	6
[NH]C(CC(C)C([N@@](C(C)(C)C)C(N)(C)N)(C)C)c1c(c(c[nH+][o+]1)C)[O-]	160	23	p	6
C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)C	161	24	p	6
C1CN(CCC1)Cc1cccc(c1)OCCCNC(=O)c1ccccc1	162	25	p	6
C1CN(CCC1)Cc1cccc(c1)OCCCO	163	26	p	6
C1CN(CCC1)Cc1cccc(c1)OCCCNc1ncccc1	164	27	p	6
C1CN(CCC1)Cc1cccc(c1)OCCCNc1nccs1	165	28	p	6
C1CN(CCC1)Cc1cccc(c1)OCCCNc1nc2c(o1)cccc2	166	30	p	6
c1c(oc(c1)CN(C)C)CSCCNc1nc(c(c[nH]1)Cc1cc2c(cc1)cccc2)=O	167	4	n	6
CN(C)Cc1oc(cc1)CSCCNC=1NC=C(CN1)Cc1cnc(cc1)C	168	38480	n	6
c1(nccc(c1)c1nc([nH]n1)N)N(C)C	169	BBcpd10	n	6
n1(c(c2nc[nH]c2n(c1=O)C)=O)C	170	9-C1	p	7
c1c2CCOc2c(cc1OC)CN[C@@H]1CCCN[C@H]1c1ccccc1	171	9-C15	p	7
c1(cc(N\C(=[NH]\c2cccc(c2)CC)C)ccc1)CC	172	9-C17	p	7
c1(c(cc2n(ncc2c1)CCN)Cl)Cl	173	9-C7	p	7
c12c(n([C@@H]3C[C@H](CO)C=C3)cn2)nc(N)nc1NC1CC1	174	Abacavir	p	8
c1(c(cc(NC(CCC)=O)cc1)C(C)=O)OC[C@@H](CNC(C)C)O	175	Acebutolol	p	8
c12c(ncn1COCCO)c([nH]c(n2)N)=O	176	Aciclovir	p	8
c12c(nc([nH]1)NC(OC)=O)cc(SCCC)cc2	177	Albendazole	p	8
C12(CC3CC(C1)CC(C2)C3)N	178	Amantadine	p	8
c1(ccccc1)C[C@H](C)N	179	Amfetamine	p	8
S(CCNCCCN)P(O)(O)=O	180	Amifostine	n	8
O([C@H]1[C@@H](C[C@H](N)[C@H]([C@@H]1O)O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CN)NC([C@H](CCN)O)=O)[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)N)CO	181	Amikacin	p	8
c1(c(cc(N)cc1)O)C(O)=O	182	Aminosalicylicacid	n	8
n1([C@@H]2O[C@H](CO)[C@H]([C@H]2O)O)c(nc(N)cc1)=O	183	Cytarabine	p	8
c1(c(nc[nH]1)C(N)=O)\N=N\N(C)C	184	Dacarbazine	p	8
c12c([C@H](C[C@@](C2)(C(C)=O)O)O[C@H]2C[C@@H]([C@H](O)[C@@H](O2)C)N)c(c2C(c3c(cccc3C(c2c1O)=O)OC)=O)O	185	Daunorubicin	n	8
C1[C@@H]2[C@](C(=C3C(c4c(ccc(c4[C@H]([C@@H]13)O)Cl)O)=O)O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O	186	Demeclocycline	n	8
Clc1ccc2NC(=O)CC(=O)N(c3ccccc3)c2c1	187	Desmethylclobazam	p	8
C=1(c2c(NC(CN1)=O)ccc(c2)Cl)c1ccccc1	188	Desmethyldiazepam	p	8
N1(c2c(Sc3c1cccc3)cccc2)CCCNC	189	Desmonomethylpromazine	p	8
N1(C[C@@H](N2CC(NC(C2)=O)=O)C)CC(NC(C1)=O)=O	190	Dexrazoxane	n	8
c12[C@@]34[C@@H]([C@H]([N@@](C)CC3)Cc1ccc(c2)OC)CCCC4	191	Dextromethorphan	p	8
N12[C@]([C@@H]3CCCN3C([C@@H]1Cc1ccccc1)=O)(OC(NC([C@@H]1C[C@@H]3c4c5c(c[nH]c5ccc4)C[C@H]3[N@@](C1)C)=O)(C)C2=O)O	192	Dihydroergotamine	n	8
N(C(SSC(N(CC)CC)=S)=S)(CC)CC	193	Disulfiram	p	8
c12c([C@H](C[C@@](C2)(C(CO)=O)O)O[C@H]2C[C@@H]([C@H](O)[C@@H](O2)C)N)c(c2C(c3c(cccc3C(c2c1O)=O)OC)=O)O	194	Doxorubicin	n	8
C=1([C@]2([C@H]([C@@H](C(O)=C(C2=O)C(N)=O)N(C)C)[C@H]([C@@H]2[C@H](c3cccc(c3C(C12)=O)O)C)O)O)O	195	Doxycycline	p	8
c12[C@](C#CC3CC3)(OC(=O)Nc1ccc(c2)Cl)C(F)(F)F	196	Efavirenz	n	8
N1([C@@H](CCC1)C(O)=O)C([C@@H](N[C@@H](CCc1ccccc1)C(OCC)=O)C)=O	197	Enalapril	n	8
c1(cc(c(O)cc1)O)[C@H](CNC)O	198	Epinephrine	n	8
c1(c(c(c(OCC(O)=O)cc1)Cl)Cl)C(C(CC)=C)=O	199	Etacrynicacid	n	8
N([C@H](CC)CO)CCN[C@H](CC)CO	200	Ethambutol	n	8
c1(cc(ncc1)CC)C(N)=S	201	Ethionamide	p	8
C1([C@@](CC(=O)N1)(CC)C)=O	202	Ethosuximide	p	8
c12[C@H]([C@@H]3[C@H](COC3=O)[C@@H](c1cc1OCOc1c2)O[C@@H]1O[C@H]2[C@@H](O[C@H](C)OC2)[C@@H]([C@H]1O)O)c1cc(c(O)c(c1)OC)OC	203	Etoposide	n	8
c1(nc(CSCC\C(=[NH]\S(N)(=O)=O)N)cs1)\[NH]=C(\N)N	204	Famotidine	p	8
c1(C(Cn2cncn2)(Cn2cncn2)O)c(cc(F)cc1)F	205	Fluconazole	p	8
P(C(=O)O)(=O)(O)O	206	Foscarnetsodium	p	8
C1(CC(O)=O)(CCCCC1)CN	207	Gabapentin	p	8
N12[C@@H]([C@@H](NC(c3c4c(ccc3OCC)cccc4)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C	208	Nafcillin	n	8
c12c(c(c(C(O)=O)cn1CC)=O)ccc(n2)C	209	Nalidixicacid	n	8
C1[C@@H]2CCCC[C@@H]2C[N@](C[C@H]([C@@H](NC(c2c(c(ccc2)O)C)=O)CSc2ccccc2)O)[C@@H]1C(NC(C)(C)C)=O	210	Nelfinavir	n	8
N1(c2c(Sc3c1cccc3)ccc(c2)SC)CC[C@H]1NCCCC1	211	Norepinephrine	n	8
c12c([nH]c(n1)[S@@](Cc1c(c(c(C)cn1)OC)C)=O)ccc(c2)OC	212	Omeprazole	n	8
N12[C@@H]([C@@H](NC(c3c(c4ccccc4)noc3C)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C	213	Oxacillin	n	8
c1(ccc(O)cc1)NC(C)=O	214	Paracetamol	p	8
c12[C@]3([C@H]([C@H]([N@@](C\C=C(\C)C)CC3)Cc1ccc(c2)O)C)C	215	Pentazocine	p	8
n1(c2c([C@@H](CNC=N2)O)nc1)[C@@H]1O[C@H](CO)C(C1)O	216	Pentostatin	p	8
C1(c2ccccc2)(C(OCC)=O)CCN(C)CC1	217	Pethidine	p	8
c1(c(nc(N)cc1)N)\N=N\c1ccccc1	218	Phenazopyridine	n	8
C1(c2ccccc2)(C(NC(=O)NC1=O)=O)CC	219	Phenobarbital	p	8
N12[C@@H]([C@@H](NC(COc3ccccc3)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C	220	Phenoxymethylpenicillin	n	8
c12c([nH]cc2)cccc1OC[C@@H](CNC(C)C)O	221	Pindolol	p	8
c12c(C[C@@H]([C@@H](C([C@H]([C@@H](C)O)O)=O)OC)[C@@H](C1=O)OC1C[C@@H](O[C@H]3C[C@@H](O[C@H]4C[C@]([C@H](O)[C@H](O4)C)(C)O)[C@H](O)[C@H](O3)C)[C@H](O)[C@H](O1)C)cc1cc(O[C@H]3C[C@@H](O[C@H]4C[C@H]([C@H](O)[C@H](O4)C)O)[C@@H](O)[C@H](O3)C)c(c(c1c2O)O)C	222	Plicamycin	p	8
C=12[C@@H]([C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)O)O)O)[C@H](C[C@@H](O)C1)OC([C@H](CC)C)=O	223	Pravastatin	n	8
c12[C@@H]3N(C(CN(C3)C(C3CCCCC3)=O)=O)CCc1cccc2	224	Praziquantel	p	8
c1(S(N(CCC)CCC)(=O)=O)ccc(C(O)=O)cc1	225	Probenecid	n	8
c1(Cc2c(nc(N)nc2)N)cc(c(OC)c(c1)OC)OC	226	Trimethoprim	p	8
c12c(ccc(CNc3cc(c(OC)c(c3)OC)OC)c1C)nc(N)nc2N	227	Trimetrexate	n	8
C(CO)(CO)(CO)N	228	Trometamol	n	8
c12n(c3c(cc(F)cc3)F)cc(C(O)=O)c(c1cc(F)c(n2)N1C[C@@H]2C(N)[C@H]2C1)=O	229	Trovafloxacin	p	8
C(N)(N)=O	230	Urea	p	8
C=1(C2CCC(c3ccc(Cl)cc3)CC2)C(c2c(cccc2)C(C1O)=O)=O	231	Atovaquone	n	8
C1(C[C@@H]2N(C)[C@H](C1)CC2)OC([C@H](c1ccccc1)CO)=O	232	Atropine	p	8
C(CCCCCCCC(O)=O)(O)=O	233	Azelaicacid	n	8
O([C@H]1[C@@H]([C@@H](O[C@@H]2C[C@]([C@@H](O)[C@@H](O2)C)(OC)C)[C@@H](C(O[C@@H]([C@](C)(O)C([C@H]([N@@](C[C@@H](C[C@@]1(C)O)C)C)C)O)CC)=O)C)C)[C@H]1[C@@H]([C@H](C[C@H](O1)C)N(C)C)O	234	Azithromycin	n	8
C([C@@H]1C(N[C@@H](Cc2c[nH]cn2)C(N[C@@H](C(N[C@H](C(=O)N[C@H](C(N[C@@H](C(N[C@H](C(N1)=O)[C@H](CC)C)=O)CCCN)=O)CCCCNC([C@@H](NC([C@H](NC([C@@H](NC([C@H]1N=C([C@@H]([C@@H](CC)C)N)SC1)=O)CC(C)C)=O)CCC(O)=O)=O)[C@H](CC)C)=O)CC(N)=O)=O)CC(O)=O)=O)=O)c1ccccc1	235	Bacitracin	n	8
C([N+](C)(C)C)[C@@H](OC(N)=O)C	236	Bethanechol	n	8
c1(c(cccc1)Br)C[N+](CC)(C)C	237	Bretyliumtosilate	n	8
N12[C@](C3N(CCC3)C([C@@H]2CC(C)C)=O)(O[C@](C1=O)(NC([C@@H]1C=C2c3c4c(c(Br)[nH]c4ccc3)C[C@H]2[N@@](C1)C)=O)C(C)C)O	238	Bromocriptine	n	8
c12[C@]34[C@@]56[C@H]([N@@](CC7CC7)CC4)Cc2ccc(c1O[C@H]3[C@](OC)([C@H](C5)[C@](C(C)(C)C)(C)O)CC6)O	239	Buprenorphine	p	8
c1(C([C@@H](NC(C)(C)C)C)=O)cc(ccc1)Cl	240	Bupropion	p	8
O(S(C)(=O)=O)CCCCOS(C)(=O)=O	241	Busulfan	p	8
N12[C@@H]([C@@H](NC([C@H](c3ccccc3)C(=O)O)=O)[C-]2=O)SC([C@@H]1C(=O)O)(C)C	242	Carbenicillin	p	8
N(C(NCCCl)=O)(CCCl)N=O	243	Carmustine	p	8
N12[C@H]([C@@H](NC([C@H](C=3CC=CCC3)N)=O)C1=O)SCC(=C2C(O)=O)C	244	Cefradine	n	8
C1([C@H]([C@H](NC(C(Cl)Cl)=O)CO)O)CCC([N+](=O)=[O-])C[CH+]1	245	Chloramphenicol	p	8
c12c(nccc1N[C@@H](CCCN(CC)CC)C)cc(Cl)cc2	246	Chloroquine	p	8
c12c(cc(Cl)c(c1)S(N)(=O)=O)N=CNS2(=O)=O	247	Chlorothiazide	n	8
c1(c(cc(N)c(c1)Cl)OC)C(N[C@@H]1[C@H](C[N@@](CCCOc2ccc(F)cc2)CC1)OC)=O	248	Cisapride	p	8
n1(c2c(c(nc(n2)Cl)N)nc1)[C@@H]1O[C@H](CO)C(C1)O	249	Cladribine	p	8
C(c1ccccc1)([C+]1CCCCC1)(C(O[C@@H]1C2CC[N+](C1)(C)CC2)=O)O	250	Clidiniumbromide	n	8
n1(c2c(nc3c1cccc3)cc(Nc1ccc(Cl)cc1)c(\c2)=N/C(C)C)c1ccc(Cl)cc1	251	Clofazimine	n	8
N1(c2c(CCc3c1cccc3)ccc(c2)Cl)CCCN(C)C	252	Clomipramine	p	8
c12c3c([C@@H](NC(C)=O)CCc2cc(c(c1OC)OC)OC)cc(=O)c(cc3)OC	253	Colchicine	n	8
c12c(oc(C(=O)O)cc2=O)cccc1[O-]CC(COc1c2c(oc(C(=O)O)cc2=O)ccc1)O	254	Cromoglicicacid	n	8
C1([C@@H](CON1)N)=O	255	Cycloserine	p	8
[c-]12c(nc[n+]1COC(CO)CO)c(=[O-])[nH]c(n2)N	256	Ganciclovir	p	8
c12c(cc(Cl)c(c1)S(N)(=O)=O)NCNS2(=O)=O	257	Hydrochlorothiazide	n	8
C(NO)(N)=O	258	Hydroxycarbamide	p	8
[N+]1([C@H]2CC(OC([C@H](c3ccccc3)CO)=O)C[C@@H]1CC2)(C(C)C)C	259	Ipratropiumbromide	n	8
c1(C(NN)=O)ccncc1	260	Isoniazid	p	8
c1([C@]2(O[C@H](COc3ccc(N4CCN(c5ccc(n6c(n([C@@H](CC)C)nc6)=O)cc5)CC4)cc3)CO2)Cn2cncn2)c(cc(Cl)cc1)Cl	261	Itraconazole	n	8
C1([C@@H](O[C@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)N)CO)[C@@H](C[C@@H]([C@H]1O[C@H]1O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CN)N)N)O	262	Kanamycin	n	8
c1([C@@]2(O[C@@H](COc3ccc(N4CCN(C(C)=O)CC4)cc3)CO2)Cn2ccnc2)c(cc(Cl)cc1)Cl	263	Ketoconazole	n	8
c1(cc(ccc1)[C@@H](C(O)=O)C)C(c1ccccc1)=O	264	Ketoprofen	p	8
n12c([C@H](C(O)=O)CC2)ccc1C(c1ccccc1)=O	265	Ketorolac	n	8
c12c3c(N4CCN(C)CC4)c(F)cc1c(c(C(O)=O)cn2[C@@H](C)CO3)=O	266	Levofloxacin	p	8
O[C@@H]([C@@H]([C@@H](CO)O)O)[C@@H](CO)O	267	Mannitol	n	8
[C+](c1ccccc1)(c1ccccc1)(C(O[C@@H]1C[N+](CCC1)(C)C)=O)O	268	Mepenzolatebromide	n	8
c1(cc(ccc1)O)[C@H]([C@H](C)N)O	269	Metaraminol	n	8
c12c(ncc(n1)CN(c1ccc(C(N[C@@H](CCC(O)=O)C(O)=O)=O)cc1)C)nc(N)nc2N	270	Methotrexate	n	8
c1(ccc(CCOC)cc1)OC[C@@H](CNC(C)C)O	271	Metoprolol	p	8
n1(c(cnc1C)[N+](=O)=[O-])CCO	272	Metronidazole	p	8
C1=2[C@H]([C@H]3[C@]([C@@](C#CC)(O)CC3)(C)C[C@@H]1c1ccc(N(C)C)cc1)CCC=1C2CCC(C1)=O	273	Mifepristone	n	8
C1[C@@H]2[C@](C(=C3C(c4c(ccc(c4C[C@@H]13)N(C)C)O)=O)O)(C(C(C(N)=O)=C([C@H]2N(C)C)O)=O)O	274	Minocycline	p	8
c1(C(NCCN2CCOCC2)=O)ccc(Cl)cc1	275	Moclobemide	p	8
C1(c2c(Oc3c1cccc3)cccc2)C(OCC[N+](C(C)C)(C(C)C)C)=O	276	Propanthelinebromide	n	8
c1(cnccn1)C(N)=O	277	Pyrazinamide	p	8
c1(OC(N(C)C)=O)c[n+](ccc1)C	278	Pyridostigminebromide	p	8
c1(c2ccc(Cl)cc2)c(nc(N)nc1N)CC	279	Pyrimethamine	p	8
c12c([C@H]([C@H]3[N@@]4C[C@H](C=C)[C@H](C3)CC4)O)ccnc1ccc(c2)OC	280	Quinine	n	8
n1([C@@H]2O[C@H](CO)[C@H]([C@H]2O)O)nc(C(N)=O)cn1	281	Ribavirin	p	8
C([C@@H](C[C@@H]([C@H](Cc1ccccc1)NC(OCc1cncs1)=O)O)NC([C@@H](NC(N(Cc1nc(C(C)C)sc1)C)=O)C(C)C)=O)c1ccccc1	282	Ritonavir	n	8
C1[N@]([C@@H](C[C@@H]2CCCC[C@H]12)C(NC(C)(C)C)=O)C[C@H]([C@H](Cc1ccccc1)NC([C@@H](NC(c1nc2c(cccc2)cc1)=O)CC(N)=O)=O)O	283	Saquinavir	n	8
C(C(F)(F)F)(C(F)(F)F)OCF	284	Sevoflurane	p	8
C1(C(C(C(I)[C-](C1I)NC(C)=O)C(=O)O)I)NC(C)=O	285	Sodiumamidotrizoate	n	8
c1([C@@H](CNC(C)C)O)ccc(NS(C)(=O)=O)cc1	286	Sotalol	p	8
n1([C@@H]2O[C@H](CO)C=C2)c([nH]c(=O)c(c1)C)=O	287	Stavudine	p	8
O([C@@H]1[C@]([C@H](C)O[C@H]1O[C@H]1[C@@H]([C@H]([C@H](NC(N)=[NH2])[C@H]([C@@H]1O)O)O)NC(N)=[NH2])(C=O)O)[C@H]1[C@H]([C@@H]([C@@H](O)[C@@H](O1)CO)O)NC	288	Streptomycin	n	8
c1(S(Nc2ncccn2)(=O)=O)ccc(N)cc1	289	Sulfadiazine	p	8
c1(S(Nc2c(c(C)no2)C)(=O)=O)ccc(N)cc1	290	Sulfafurazole	p	8
c1(S(Nc2cc(C)on2)(=O)=O)ccc(N)cc1	291	Sulfamethoxazole	p	8
c12c(c(c3CCCCc3n1)N)cccc2	292	Tacrine	p	8
C(=C(/c1ccccc1)CC)(\c1ccc(OCCN(C)C)cc1)c1ccccc1	293	Tamoxifen	p	8
c12C(c3ccccc3)=N[C@@H](O)C(N(c1ccc(c2)Cl)C)=O	294	Temazepam	p	8
N12[C@@H]([C@@H](NC([C@@H](c3ccsc3)C(=O)O)=O)C2=O)SC(C)(C)[C@@-]1C(=O)O	295	Ticarcillin	p	8
c12c(c(n3Cc4c(c3c2)nc2ccc(c(c2c4)CN(C)C)O)=O)COC([C@@]1(CC)O)=O	296	Topotecan	p	8
n1([C@@H]2O[C@H](CO)CC2)c(nc(N)cc1)=O	297	Zalcitabine	p	8
c12c(noc1cccc2)CS(N)(=O)=O	298	Zonisamide	p	8
C(=O)(O)[C@@H]1[C@@H]2O[C@@](C[C@H]1O)(O)C[C@H](O)C[C@H](O)[C@H](O)CC[C@H](O)C[C@@H](O)CC(=O)O[C@H](C)[C@H](C)[C@@H]([C@H](C=CC=CC=CC=CC=CC=CC=C[C@@H](C2)O[C@@H]1[C@@H](O)[C@H](N)[C@H]([C@@H](O1)C)O)C)O	299	AmphotericinB	n	8
C(=O)N1c2c(NC[C@H]1CNc1ccc(cc1)C(N[C@@H](CCC(=O)[O-])C([O-])=O)=O)nc(nc2O)N	300	Calcium-folinate	p	8
[N-]12[C@H](SCC(=C1C(=O)[O-])C[n+]1ccccc1)[C@@H](C2=O)CC(\C(c1csc(n1)N)=N/OC(C(=O)O)(C)C)=O	301	Ceftazidime	p	8
c1cccc(c1)C[C@H](C)N	302	Dexamfetamine	p	8
Nc1c(F)cnc(n1)O	303	Flucytosine	p	8
C1CCCC2(C1)O[C@H](CO2)CNC(N)=[NH2]	304	Guanadrel	n	8
O=C(N(CCCl)N=O)NC1CCCCC1	305	Lomustine	p	8
C(S([O-])(=O)=O)CS	306	Mesna	n	8
O1[C@H]([C@H](NC(N(N=O)C)=O)[C@H]([C@@H]([C@H]1CO)O)O)O	307	Streptozotocin	n	8
O=C1[C@@H]2[C@H](c3c([C@@H]([C@H]2CO1)O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]1O)O)O[C@H](OC2)c1cccs1)cc1c(c3)OCO1)c1cc(OC)c(c(c1)O)O	308	Teniposide	p	8
P(=S)(N1CC1)(N1CC1)N1CC1	309	Thiotepa	p	8
c12cc3cc(c1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1C[C@]([C@H]([C@@H](O1)C)O)(C)N)Oc1c(cc([C@H]([C@H](C(N[C@H](C(N[C@H]3C(N[C@H]3C(N[C@@H]([C@@H](c4cc(c(O2)cc4)Cl)O)C(N[C@H](C(O)=O)c2cc(O)cc(O)c2c2cc3ccc2O)=O)=O)=O)=O)CC(N)=O)=O)NC([C@H](NC)CC(C)C)=O)O)cc1)Cl	310	Vancomycin	n	8
n1cnc2c(c1N)ncn2[C@H]1[C@@H]([C@@H]([C@H](O1)CO)O)O	311	Vidarabine	p	8
CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F	312	trifluopromazine	p	8
c1(NCCSCc2oc(cc2)CN(C)C)[nH]cc(c1N(=O)=O)Cc1ccccc1	313	BBcpd60	p	9
c12c(C(N(Cc3n1cnc3c1noc(n1)C(CO)(CO)C)C)=O)c(ccc2)Cl	314	Bis-hydroxylated-L-663581	n	9
Cc1nc(sc1)\[NH]=C(\N)N	315	ICI17148	p	9
c12c(C(N(Cc3n1cnc3c1noc(n1)C(O)(C)C)C)=O)c(ccc2)Cl	316	Mono-hydroxylated-L-663581	n	9
C1C(CCN(C1)C(NC1CCCCC1)=S)c1c[nH]cn1	317	Thioperamide	p	9
C([C@@](C(O)=O)(NN)C)c1cc(c(O)cc1)O	318	Carbidopa	n	10
c1(ccc(O)c(c1)O)CCN	319	Dopamine	n	10
c1(c(ccc(c1)C[C@@H](C(O)=O)N)O)O	320	Levodopa	p	10
c12c(c(cc(n2)C(F)(F)F)[C@@H]([C@H]2CCCCN2)O)cccc1C(F)(F)F	321	Mefloquine	p	10
c12c3c(N4CCN(C)CC4)c(F)c(c1c(ccn2[C@H](C)CO3)=O)C(O)=O	322	Ofloxacin	p	10
c1(ccc2C(=NC[C@@H](N(C)c2c1)CNC(c1ccc(cc1)C)=O)c1ccc(cc1)F)C	323	Tifluadom	p	10
C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@H](CC2)C(CO)=O)C=O)C)=O	324	aldosterone	n	10
C[N@]1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c31	325	apomorphine_r	p	10
c1ccc2c(c1)n(c(n2)NC1CCN(CC1)CCc1ccc(cc1)OC)Cc1ccc(cc1)F	326	astemizole	n	10
c1(cc(c(cc1)Cl)Cl)CC(N1CCCC[C@H]1CN1CCCC1)=O	327	BRL52537	p	10
c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](c2c(CC1)cccc2)CN1CCCC1)=O	328	BRL52580	p	10
c1(ccc(cc1)C(F)(F)F)CC(N1[C@@H](CCCC1)CN1CCCC1)=O	329	BRL52656	p	10
c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)scc2)CN1CCCC1)=O	330	BRL52871	p	10
c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)[nH]cn2)CN1CCCC1)=O	331	BRL52974	n	10
c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)ccs2)CN1CCCC1)=O	332	BRL53080	p	10
c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CC(CC1)(C)C)=O	333	BRL53087	p	10
CC(C)(C(O)=O)c1ccc(cc1)C(=O)CCCN1CCC(CC1)OC(c1ccccc1)c1ccccc1	334	carebastine	n	10
c1c(ccc([C@@H](c2ccccc2)N2CCN(CC2)CCOCC(=O)O)c1)Cl	335	cetirizine	n	10
c1(c(cc2c(c1)n(cc(c2=O)C(O)=O)C1CC1)F)N1CCNCC1	336	ciprofloxacin	n	10
C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@H]1O)([C@H](CC2)C(CO)=O)C)C)=O	337	corticosterone	n	10
C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](C[C@@H]1O)([C@](CC2)(C(CO)=O)O)C)C)=O	338	cortisol	n	10
c1cn(CCO)c(CC)c(O)c1=O	339	cp102	n	10
c1cn(CCCCO)c(CC)c(O)c1=O	340	cp107	n	10
c1cn(c(c(c1=O)O)C)C	341	cp20	p	10
c1cn(CC)c(c(c1=O)O)C	342	cp21	p	10
c1cn(CCCC)c(C)c(O)c1=O	343	cp24	p	10
c1cn(CCCCCC)c(C)c(O)c1=O	344	cp25	p	10
c1cn(CCCCC)c(C)c(O)c1=O	345	cp29	p	10
c1cn(CCCO)c(C)c(O)c1=O	346	cp41	n	10
c1cn(CC)c(CC)c(c1=O)O	347	cp94	p	10
C[C@]12c3c(C[C@H]([C@H]1C)[N@](CC2)CC1CC1)ccc(c3)O	348	Cyclazocine	p	10
CN1CCN(CC1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)c1ccc(F)cc1	349	difloxacin	n	10
O(C(c1ccccc1)c1ccccc1)CCN(C)C	350	diphenhydramine	p	10
CN(C)CCO[C@@](C)(c1ccccc1)c1ccccn1	351	doxylamine	p	10
c1ccc([C@H](C[N@]2CC[C@H](C2)O)N(C(Cc2ccccc2N)=O)C)cc1	352	EMD60400	n	10
c1(c(cc2c(n1)n(cc(c2=O)C(O)=O)CC)F)N1CCNCC1	353	enoxacin	n	10
c1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C	354	estradiol	p	10
CN1CCN(CC1)c1c(F)cc2c(=O)c(cn(CCF)c2c1F)C(O)=O	355	fleroxacin	n	10
OCCN1CCN(CC\C=C2/c3ccccc3Sc3ccc(cc23)C(F)(F)F)CC1	356	flupentixol	p	10
C(=O)(O)c1c(NCc2ccco2)cc(c(c1)S(N)(=O)=O)Cl	357	furosemide	n	10
c1(cc(c(cc1)Cl)Cl)CC(N1[C@@H](CN2CCCC2)CN(CC1)C(=O)C)=O	358	GR85571	p	10
c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)CN1CCCC1)=O	359	GR88377	p	10
c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OC)CN1CCCC1)=O	360	GR89696	p	10
c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN(CC1)C(=O)OCC)CN1CCCC1)=O	361	GR89696_et	p	10
c1(CC(N2[C@H](CN(CC2)C(=O)OCCC)CN2CCCC2)=O)cc(c(cc1)Cl)Cl	362	GR89696_pr	p	10
c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](c2c(CC1)occ2)C[N@@]1C[C@@H](CC1)O)=O	363	GR91272	p	10
c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](CN(C(=O)C)CC1)C[N@@]1C[C@H](O)CC1	364	GR94839	n	10
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(C(F)(F)F)cc1	365	GR94839_A	n	10
c1(ccc(cc1)SC)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O	366	GR94839_B	n	10
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(cc(c1)F)F	367	GR94839_C	n	10
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)cc(ccc1)OC	368	GR94839_D	n	10
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(N(=O)=O)cc1	369	GR94839_E	n	10
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](C2)O)=O)ccc(OC)cc1	370	GR94839_F	n	10
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)cc(ccc1)N(=O)=O	371	GR94839_G	n	10
c1(ccccc1)CC(N1[C@H](CN(CC1)C(=O)C)C[N@]1CC[C@H](C1)O)=O	372	GR94839_H	n	10
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc([S@](=O)C)cc1	373	GR94839_I	n	10
c1(CC(N2[C@H](CN(CC2)C(=O)C)C[N@]2CC[C@H](O)C2)=O)ccc(S(=O)(=O)C)cc1	374	GR94839_L	n	10
CC(C)[C@@H](N(C)C(=O)Cc1ccc(c(c1)Cl)Cl)CN1CCCC1	375	ICI197067	p	10
c1(ccccc1)[C@H](CN1CCCC1)N(C(=O)Cc1ccc(c(c1)Cl)Cl)C	376	ICI199441	p	10
CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc1cc(C)on1	377	isoxicam	n	10
c1cc2c(cc1O)[C@]13[C@@H]([C@@H](C2)[N@@](CC=C)CC3)CCCC1	378	Levallorphan	p	10
CCn1cc(C(O)=O)c(=O)c2cc(F)c(N3CCN[C@H](C)C3)c(F)c12	379	lomefloxacin	n	10
CN(C)C(=O)C(CCN1CCC(O)(CC1)c1ccc(Cl)cc1)(c1ccccc1)c1ccccc1	380	loperamide	n	10
C1Cc2c(\C(c3c1cc(cc3)Cl)=C1/CCN(CC1)C(=O)OCC)nccc2	381	loratadine	n	10
CN1C(=C(O)c2ccccc2S1(=O)=O)C(=O)Nc1ncc(C)s1	382	meloxicam	n	10
c12[C@@]34[C@H]5[C@@H]([N@](CC=C)CC4)Cc2ccc(c1O[C@@H]3[C@@H](O)C=C5)O	383	Nalorphine	p	10
c12[C@@]34[C@]5([C@@H]([N@](CC6CC6)CC4)Cc2ccc(c1O[C@@H]3C(=O)CC5)O)O	384	naltrexone	p	10
c1(c(cc2c(c1)n(cc(c2=O)C(O)=O)CC)F)N1CCNCC1	385	norfloxacin	n	10
CCn1cc(C(O)=O)c(=O)c2cc(F)c(cc12)N1CCN(C)CC1	386	pefloxacin	n	10
c12c(Sc3c(N1CCCN1CCN(CC1)CCO)cc(cc3)Cl)cccc2	387	perphenazine	p	10
c1ccc2c(c1)C(=C(N(S2(=O)=O)C)C(Nc1ncccc1)=O)O	388	piroxicam	n	10
C1[C@H]2[C@H]([C@H]3[C@]([C@@H](C(C)=O)CC3)(C)C1)CCC=1[C@@]2(CCC(C1)=O)C	389	progesterone	p	10
Oc1ccc2[nH]cc(CCCC[N@@]3CCC(=CC3)c3ccccc3)c2c1	390	roxindole	p	10
c1ccc2N([C@H](CN3CCCC3)C)c3c(ccc(C(=O)NCCC)c3)Sc2c1	391	RP60180	p	10
CN1CCN(CC1)c1c(F)cc2c(=O)c(cn3CCSc1c23)C(O)=O	392	rufloxacin	n	10
CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1	393	salbutamol	n	10
c1(ccc(c(c1)Cl)Cl)CC(=O)N1[C@H](C[N@@](C)CC1)CN1CCCC1	394	Sankyo	p	10
c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN2CCCC2)c2n(CC1)ccn2)=O	395	SB201708	p	10
c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[C@]2(CC1)NC(NC2=O)=O)CN1CCCC1)=O	396	SB204454	n	10
c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[C@]2(CC1)C(NC(N2)=O)=O)CN1CCCC1)=O	397	SB204457	n	10
c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2n(CC1)ccn2)=O	398	SB204459	n	10
c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](CN2CCCC2)c2n(CC1)ncn2)=O	399	SB204484	p	10
c1(ccc(c(c1)Cl)Cl)CC(N1[C@@H](C[N@@]2C[C@@H](CC2)O)C[N@](CC1)CCO)=O	400	SB205563	n	10
c1(ccc(c(c1)Cl)Cl)CC(N1[C@H](C[N@@]2C[C@@H](CC2)O)c2c(CC1)[nH]cn2)=O	401	SB205605	n	10
c1ccc2nc(c(c(C(N[C@@H](CC)c3ccccc3)=O)c2c1)O)c1ccccc1	402	skb_a	p	10
c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCCCN(C)C	403	skb_c	p	10
c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)OCC(O)=O	404	skb-d	n	10
c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(c3ccccc3)nc2cc1)OCCCC(O)=O	405	skb-e	n	10
c1ccc2c(c(C(N[C@@H](CC)c3ccccc3)=O)c(OCCNC(Cc3c(cccc3)C(=O)O)=O)c(c3ccccc3)n2)c1	406	skb-f	n	10
c1cc2c(c(OCCNC(Cc3ncccc3)=O)c(c3ccccc3)nc2cc1)C(N[C@@H](CC)c1ccccc1)=O	407	skb-g	n	10
c1cc2c(c(c(c3ccccc3)nc2cc1)OCCNC([C@@H]1CCCN1)=O)C(=O)N[C@@H](CC)c1ccccc1	408	skb-h	n	10
c1cc2c(C(N[C@@H](CC)c3ccccc3)=O)c(c(nc2cc1)c1ccccc1)Cn1cncc1	409	skb-i	n	10
c1(c(c(c2c(c1F)n(cc(c2=O)C(O)=O)C1CC1)N)F)N1C[C@@H](N[C@@H](C1)C)C	410	sparfloxacin	n	10
CCNCc1c(CSC)cnc(C)c1O	411	tamitinol	p	10
CN1C(=C(O)c2sccc2S1(=O)=O)C(=O)Nc1ccccn1	412	tenoxicam	n	10
CC(C)(C)c1ccc(cc1)[C@H](O)CCCN1CCC(CC1)C(O)(c1ccccc1)c1ccccc1	413	terfenadine	n	10
C1C(C=C2[C@](C1)([C@@H]1[C@@H](CC2)[C@H]2[C@](CC1)([C@H](CC2)O)C)C)=O	414	testosterone	p	10
C1CC[C@H]([C@@H](N(C(Cc2ccc(c(c2)Cl)Cl)=O)C)C1)N1CCCC1	415	U50488	p	10