O=C(NCc1nc2ccccc2[nH]1)c1ccccc1	ZINC000000056279	12/26/04/361122604	DLPWNQUPBLICPH-UHFFFAOYSA-N	0	251.289	CE	2.493	0	Anodyne	ref	CEAARN	O=C(NCc1nc2ccccc2[nH]1)c1ccccc1	 
O=C(O)[C@H]1CS[C@@H](c2ccc(C(F)(F)F)cc2)N1	ZINC000000101655	20/23/98/304202398	IYXKNSQXIDNVDV-BDAKNGLRSA-N	0	277.267	CE	2.494	2	Anodyne	low	CEAALN	O=C([O-])[C@H]1CS[C@@H](c2ccc(C(F)(F)F)cc2)[NH2+]1	 
O=C(O)[C@H]1CS[C@@H](c2ccc(C(F)(F)F)cc2)N1	ZINC000000101655	20/23/94/304202394	IYXKNSQXIDNVDV-BDAKNGLRSA-N	-1	277.267	CE	2.494	0	Anodyne	ref	CEAARM	O=C([O-])[C@H]1CS[C@@H](c2ccc(C(F)(F)F)cc2)N1	 
O=C(O)[C@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)N1	ZINC000000101657	12/77/65/361127765	IYXKNSQXIDNVDV-RKDXNWHRSA-N	0	277.267	CE	2.494	2	Anodyne	low	CEAALN	O=C([O-])[C@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)[NH2+]1	 
O=C(O)[C@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)N1	ZINC000000101657	12/77/57/361127757	IYXKNSQXIDNVDV-RKDXNWHRSA-N	-1	277.267	CE	2.494	0	Anodyne	ref	CEAARM	O=C([O-])[C@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)N1	 
O=C(O)[C@@H]1CS[C@@H](c2ccc(C(F)(F)F)cc2)N1	ZINC000000101660	13/79/45/304137945	IYXKNSQXIDNVDV-IUCAKERBSA-N	0	277.267	CE	2.494	2	Anodyne	low	CEAALN	O=C([O-])[C@@H]1CS[C@@H](c2ccc(C(F)(F)F)cc2)[NH2+]1	 
O=C(O)[C@@H]1CS[C@@H](c2ccc(C(F)(F)F)cc2)N1	ZINC000000101660	13/79/42/304137942	IYXKNSQXIDNVDV-IUCAKERBSA-N	-1	277.267	CE	2.494	0	Anodyne	ref	CEAARM	O=C([O-])[C@@H]1CS[C@@H](c2ccc(C(F)(F)F)cc2)N1	 
O=C(O)[C@@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)N1	ZINC000000101663	12/94/45/361129445	IYXKNSQXIDNVDV-DTWKUNHWSA-N	0	277.267	CE	2.494	2	Anodyne	low	CEAALN	O=C([O-])[C@@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)[NH2+]1	 
O=C(O)[C@@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)N1	ZINC000000101663	12/94/38/361129438	IYXKNSQXIDNVDV-DTWKUNHWSA-N	-1	277.267	CE	2.494	0	Anodyne	ref	CEAARM	O=C([O-])[C@@H]1CS[C@H](c2ccc(C(F)(F)F)cc2)N1	 
O=C(O)/C=C/c1cc2cccc3c2n(c1=O)CCC3	ZINC000000154335	02/36/66/304023666	JXLXOIXOMHOAGJ-VOTSOKGWSA-N	-1	255.273	CE	2.046	0	Anodyne	ref	CEAARM	O=C([O-])/C=C/c1cc2cccc3c2n(c1=O)CCC3	 
CC(C)(C)OC(=O)NCC1CCC(C(=O)O)CC1	ZINC000000162522	13/75/97/361137597	AZEKNJGFCSHZID-UHFFFAOYSA-N	-1	257.33	CE	2.402	0	Anodyne	ref	CEAARM	CC(C)(C)OC(=O)NCC1CCC(C(=O)[O-])CC1	 
O=C(O)c1ccc(CN2C(=O)c3ccccc3C2=O)cc1	ZINC000000192561	24/09/19/304240919	NIHMCLGGARGAHJ-UHFFFAOYSA-N	-1	281.267	CE	2.181	0	Anodyne	ref	CEAARM	O=C([O-])c1ccc(CN2C(=O)c3ccccc3C2=O)cc1	 
CC[C@H]1CCCCN1S(=O)(=O)c1ccc(N)cc1	ZINC000000416487	05/93/62/281059362	OBMKBCJDJKVFFC-LBPRGKRZSA-N	0	268.382	CE	2.222	0	Anodyne	ref	CEAARN	CC[C@H]1CCCCN1S(=O)(=O)c1ccc(N)cc1	 
CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(N)cc1	ZINC000000416488	01/61/19/287016119	OBMKBCJDJKVFFC-GFCCVEGCSA-N	0	268.382	CE	2.222	0	Anodyne	ref	CEAARN	CC[C@@H]1CCCCN1S(=O)(=O)c1ccc(N)cc1	 
O=Cc1c(C(=O)O)nn(-c2ccccc2)c1Cl	ZINC000001500780	72/41/13/304724113	BFBXPCJALXAIJK-UHFFFAOYSA-N	-1	250.641	CE	2.036	0	Anodyne	ref	CEAARM	O=Cc1c(C(=O)[O-])nn(-c2ccccc2)c1Cl	 
O=C(O)c1ccc(C(=O)C(=O)c2ccccc2)cc1	ZINC000003269660	87/42/07/169874207	MWJHDSAAGSURCA-UHFFFAOYSA-N	-1	254.241	CE	2.45	0	Clean	ref	CECARM	O=C([O-])c1ccc(C(=O)C(=O)c2ccccc2)cc1	in-vivo
COc1ccc2c(c1)cc(C=O)c(=O)n2CC(C)C	ZINC000003882764	27/77/80/295277780	CGOZEGCQMQYSKO-UHFFFAOYSA-N	0	259.305	CE	2.479	0	Anodyne	ref	CEAARN	COc1ccc2c(c1)cc(C=O)c(=O)n2CC(C)C	 
CCN(CC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000003885245	80/80/09/326808009	PQUNWYHOMQGOAT-UHFFFAOYSA-N	0	292.744	CE	2.279	0	Bother	ref	CEBARN	CCN(CC)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1	 
CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]	ZINC000003885888	01/35/49/260013549	GRMROGBILXDRPV-UHFFFAOYSA-N	0	298.242	CE	2.32	0	Bother	ref	CEBARN	CCNc1ccc(S(=O)(=O)C(F)(F)F)cc1[N+](=O)[O-]	 
COc1ccc(-c2nc(N)sc2CC(=O)O)cc1	ZINC000004942664	04/33/17/170043317	PJZDNACVVHYXQZ-UHFFFAOYSA-N	-1	264.306	CE	2.028	0	Anodyne	ref	CEAARM	COc1ccc(-c2nc(N)sc2CC(=O)[O-])cc1	 
CC(=O)Nc1ccc([N+](=O)[O-])cc1Br	ZINC000005226637	08/40/85/277084085	CVRYGNVWNQYYEC-UHFFFAOYSA-N	0	259.059	CE	2.316	0	Bother	ref	CEBARN	CC(=O)Nc1ccc([N+](=O)[O-])cc1Br	 
CC1=C[C@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@@H]23)OC1=O	ZINC000005757700	13/74/81/170137481	XHSDUVBUZOUAOQ-VEEPAONSSA-N	0	298.294	CE	2.187	0	Anodyne	ref	CEABRN	CC1=C[C@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@@H]23)OC1=O	 
COc1ccc(-c2cc(N)nc(=S)[nH]2)cc1OC	ZINC000008764152	35/47/69/170354769	QRTPXMLMRCLPLV-UHFFFAOYSA-N	0	263.322	CE	2.406	0	Anodyne	ref	CEABRN	COc1ccc(-c2cc(N)[nH]c(=S)n2)cc1OC	 
CC(C)(C)OC(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1	ZINC000011919390	45/84/25/170458425	YCMITCOIYKPNDE-UHFFFAOYSA-N	-1	267.237	CE	2.248	0	Bother	ref	CEBARM	CC(C)(C)OC(=O)c1ccc(C(=O)[O-])c([N+](=O)[O-])c1	 
CCOC(=O)Cc1cc(Br)ccc1O	ZINC000011919392	36/87/18/361368718	VKDRSBPSKXJFNU-UHFFFAOYSA-N	-1	259.099	CE	2.26	3	Anodyne	high	CEABHM	CCOC(=O)Cc1cc(Br)ccc1[O-]	 
CCOC(=O)Cc1cc(Br)ccc1O	ZINC000011919392	36/87/16/361368716	VKDRSBPSKXJFNU-UHFFFAOYSA-N	0	259.099	CE	2.26	0	Anodyne	ref	CEABRN	CCOC(=O)Cc1cc(Br)ccc1O	 
CC(=O)Nc1nc(C)c(I)s1	ZINC000011919400	09/10/04/277091004	BFARCRHWIUKSFT-UHFFFAOYSA-N	0	282.106	CE	2.015	0	Anodyne	ref	CEABRN	CC(=O)Nc1nc(C)c(I)s1	 
CCOC(=O)c1cnc2c(cnn2CC)c1Cl	ZINC000011919408	36/87/12/361368712	RCQMGWFLFNPCJC-UHFFFAOYSA-N	0	253.689	CE	2.281	0	Anodyne	ref	CEAARN	CCOC(=O)c1cnc2c(cnn2CC)c1Cl	 
N#C[C@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@@H]1O	ZINC000011919409	36/59/41/343365941	OJKGUQFWKMLCAW-ZBFHGGJFSA-N	0	278.311	CE	2.407	1	Anodyne	mid	CEABMN	N#C[C@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@@H]1O	 
N#C[C@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@@H]1O	ZINC000011919409	36/59/39/343365939	OJKGUQFWKMLCAW-ZBFHGGJFSA-N	0	278.311	CE	2.407	0	Anodyne	ref	CEABRN	N#CC1C(=O)N(Cc2ccccc2)c2ccccc2[C@@H]1O	 
N#C[C@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@H]1O	ZINC000011919410	36/57/44/343365744	OJKGUQFWKMLCAW-GDBMZVCRSA-N	0	278.311	CE	2.407	1	Anodyne	mid	CEABMN	N#C[C@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@H]1O	 
N#C[C@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@H]1O	ZINC000011919410	36/57/38/343365738	OJKGUQFWKMLCAW-GDBMZVCRSA-N	0	278.311	CE	2.407	0	Anodyne	ref	CEABRN	N#CC1C(=O)N(Cc2ccccc2)c2ccccc2[C@H]1O	 
N#C[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@@H]1O	ZINC000011919411	36/59/84/343365984	OJKGUQFWKMLCAW-HOCLYGCPSA-N	0	278.311	CE	2.407	1	Anodyne	mid	CEABMN	N#C[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@@H]1O	 
N#C[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@@H]1O	ZINC000011919411	36/59/81/343365981	OJKGUQFWKMLCAW-HOCLYGCPSA-N	0	278.311	CE	2.407	0	Anodyne	ref	CEABRN	N#CC1C(=O)N(Cc2ccccc2)c2ccccc2[C@@H]1O	 
N#C[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@H]1O	ZINC000011919412	36/57/68/343365768	OJKGUQFWKMLCAW-GOEBONIOSA-N	0	278.311	CE	2.407	1	Anodyne	mid	CEABMN	N#C[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@H]1O	 
N#C[C@@H]1C(=O)N(Cc2ccccc2)c2ccccc2[C@H]1O	ZINC000011919412	36/57/65/343365765	OJKGUQFWKMLCAW-GOEBONIOSA-N	0	278.311	CE	2.407	0	Anodyne	ref	CEABRN	N#CC1C(=O)N(Cc2ccccc2)c2ccccc2[C@H]1O	 
CC(=O)Nc1nc(-c2sc(N)nc2C)cs1	ZINC000011919414	36/82/22/361368222	GKTUSGINNHEBKJ-UHFFFAOYSA-N	0	254.34	CE	2.116	0	Clean	ref	CECBRN	CC(=O)Nc1nc(-c2sc(N)nc2C)cs1	 
O=C(Cc1nc2ccccc2[nH]c1=O)c1cccs1	ZINC000013555321	43/11/13/361431113	QTHQCKXCYPEECX-UHFFFAOYSA-N	-1	270.313	CE	2.41	1	Anodyne	mid	CEAAMM	O=c1[nH]c2ccccc2nc1C=C([O-])c1cccs1	 
O=C(Cc1nc2ccccc2[nH]c1=O)c1cccs1	ZINC000013555321	43/11/10/361431110	QTHQCKXCYPEECX-UHFFFAOYSA-N	0	270.313	CE	2.41	0	Anodyne	ref	CEAARN	O=C(Cc1nc2ccccc2[nH]c1=O)c1cccs1	 
CNc1nc(-c2ccc(OC)cc2)c(CC(=O)O)s1	ZINC000021948224	58/56/38/361585638	VTNIKEFAYAHXDH-UHFFFAOYSA-N	-1	278.333	CE	2.487	0	Anodyne	ref	CEAARM	CNc1nc(-c2ccc(OC)cc2)c(CC(=O)[O-])s1	 
CC(C)c1noc(-c2cccc(OCC(=O)O)c2)n1	ZINC000022119963	35/36/18/171353618	LEZSZKAOEMUNSD-UHFFFAOYSA-N	-1	262.265	CE	2.323	0	Anodyne	ref	CEABRM	CC(C)c1noc(-c2cccc(OCC(=O)[O-])c2)n1	 
CC1=NC(=O)C(c2ccccc2)(c2ccccc2)N1	ZINC000023993818	38/24/71/343382471	DCZLYXOCZHTFQX-UHFFFAOYSA-N	0	250.301	CE	2.478	0	Anodyne	ref	CEABRN	CC1=NC(=O)C(c2ccccc2)(c2ccccc2)N1	 
O=c1ccc2cc([N+](=O)[O-])cc(C(F)(F)F)c2[nH]1	ZINC000026474992	39/51/60/280395160	RKFGTZQXHPBRQF-UHFFFAOYSA-N	0	258.155	CE	2.455	0	Bother	ref	CEBBRN	O=c1ccc2cc([N+](=O)[O-])cc(C(F)(F)F)c2[nH]1	 
Brc1ccc(Br)c2n[nH]nc12	ZINC000026506842	47/87/90/394478790	OWEQSMBFLCRRMV-UHFFFAOYSA-N	-1	276.919	CE	2.483	3	Anodyne	high	CEABHM	Brc1ccc(Br)c2n[n-]nc12	 
Brc1ccc(Br)c2n[nH]nc12	ZINC000026506842	47/87/89/394478789	OWEQSMBFLCRRMV-UHFFFAOYSA-N	-1	276.919	CE	2.483	3	Anodyne	high	CEABHM	Brc1ccc(Br)c2[n-]nnc12	 
Brc1ccc(Br)c2n[nH]nc12	ZINC000026506842	47/87/79/394478779	OWEQSMBFLCRRMV-UHFFFAOYSA-N	0	276.919	CE	2.483	0	Anodyne	ref	CEABRN	Brc1ccc(Br)c2n[nH]nc12	 
CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3c4ccccc4C[C@H]23)OC1=O	ZINC000034499772	92/51/74/275925174	XHSDUVBUZOUAOQ-WJQMYRPNSA-N	0	298.294	CE	2.187	0	Anodyne	ref	CEAARN	CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3c4ccccc4C[C@H]23)OC1=O	in-vitro
CC1=C[C@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@H]23)OC1=O	ZINC000036407666	84/69/58/361846958	XHSDUVBUZOUAOQ-NEOKKHMSSA-N	0	298.294	CE	2.187	0	Anodyne	ref	CEABRN	CC1=C[C@H](O/C=C2/C(=O)O[C@H]3c4ccccc4C[C@H]23)OC1=O	 
N#Cc1c(N)cc(N)nc1N1CCCc2ccccc21	ZINC000044018799	46/79/36/343467936	MRHHIYGQSUGWID-UHFFFAOYSA-N	1	265.32	CE	2.202	2	Mild	low	CEEBLO	N#Cc1c(N)cc(N)[nH+]c1N1CCCc2ccccc21	 
N#Cc1c(N)cc(N)nc1N1CCCc2ccccc21	ZINC000044018799	46/79/33/343467933	MRHHIYGQSUGWID-UHFFFAOYSA-N	0	265.32	CE	2.202	0	Mild	ref	CEEBRN	N#Cc1c(N)cc(N)nc1N1CCCc2ccccc21	 
C=CCO[C@@H](C)COS(=O)(=O)c1ccc(C)cc1	ZINC000044018803	46/78/40/343467840	RQBAKJBQFRDTGX-LBPRGKRZSA-N	0	270.35	CE	2.291	0	Mild	ref	CEEBRN	C=CCO[C@@H](C)COS(=O)(=O)c1ccc(C)cc1	 
COP(=O)(OC)[C@H]1OC(=O)c2c(C(=O)O)cccc21	ZINC000044676023	47/61/85/343476185	HGUHYAQMQWMQRF-LLVKDONJSA-N	-1	286.176	CE	2.04	0	Anodyne	ref	CEABRM	COP(=O)(OC)[C@H]1OC(=O)c2c(C(=O)[O-])cccc21	 
COP(=O)(OC)[C@@H]1OC(=O)c2c(C(=O)O)cccc21	ZINC000044676025	47/61/20/343476120	HGUHYAQMQWMQRF-NSHDSACASA-N	-1	286.176	CE	2.04	0	Anodyne	ref	CEABRM	COP(=O)(OC)[C@@H]1OC(=O)c2c(C(=O)[O-])cccc21	 
CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3c4ccccc4C[C@@H]23)OC1=O	ZINC000106350788	10/92/40/186109240	XHSDUVBUZOUAOQ-MAQVBNQASA-N	0	298.294	CE	2.187	0	Anodyne	ref	CEABRN	CC1=C[C@H](O/C=C2/C(=O)O[C@@H]3c4ccccc4C[C@@H]23)OC1=O	 
O=c1c(-c2nc(S)n[nH]2)cc2cccc3c2n1CCC3	ZINC000504009966	07/31/35/379073135	ASKUBZWYOYVFRA-UHFFFAOYSA-N	-1	284.344	CE	2.021	3	Anodyne	high	CEABHM	O=c1c(-c2n[nH]c(=S)[n-]2)cc2cccc3c2n1CCC3	 
O=c1c(-c2nc(S)n[nH]2)cc2cccc3c2n1CCC3	ZINC000504009966	07/31/21/379073121	ASKUBZWYOYVFRA-UHFFFAOYSA-N	-1	284.344	CE	2.021	1	Anodyne	mid	CEABMM	O=c1c(-c2n[n-]c(=S)[nH]2)cc2cccc3c2n1CCC3	 
O=c1c(-c2nc(S)n[nH]2)cc2cccc3c2n1CCC3	ZINC000504009966	07/30/98/379073098	ASKUBZWYOYVFRA-UHFFFAOYSA-N	0	284.344	CE	2.021	0	Anodyne	ref	CEABRN	O=c1c(-c2n[nH]c(=S)[nH]2)cc2cccc3c2n1CCC3	 
CCn1c(=O)c(-c2nc(S)n[nH]2)cc2ccccc21	ZINC000504234717	16/68/24/395166824	KSPAUJAYQMOYGP-UHFFFAOYSA-N	-1	272.333	CE	2.095	3	Anodyne	high	CEABHM	CCn1c(=O)c(-c2n[nH]c(=S)[n-]2)cc2ccccc21	 
CCn1c(=O)c(-c2nc(S)n[nH]2)cc2ccccc21	ZINC000504234717	16/68/22/395166822	KSPAUJAYQMOYGP-UHFFFAOYSA-N	-1	272.333	CE	2.095	1	Anodyne	mid	CEABMM	CCn1c(=O)c(-c2n[n-]c(=S)[nH]2)cc2ccccc21	 
CCn1c(=O)c(-c2nc(S)n[nH]2)cc2ccccc21	ZINC000504234717	16/68/16/395166816	KSPAUJAYQMOYGP-UHFFFAOYSA-N	0	272.333	CE	2.095	0	Anodyne	ref	CEABRN	CCn1c(=O)c(-c2n[nH]c(=S)[nH]2)cc2ccccc21	 
COC(=O)[C@@H](Oc1ccc(CO)cc1)c1ccccc1	ZINC000585090189	18/53/65/539185365	GSHSEMAHBSECNB-HNNXBMFYSA-N	0	272.3	CE	2.472	0	Anodyne	ref	CEABRN	COC(=O)[C@@H](Oc1ccc(CO)cc1)c1ccccc1	 
COC(=O)[C@H](Oc1ccc(CO)cc1)c1ccccc1	ZINC000585090190	18/53/30/539185330	GSHSEMAHBSECNB-OAHLLOKOSA-N	0	272.3	CE	2.472	0	Anodyne	ref	CEABRN	COC(=O)[C@H](Oc1ccc(CO)cc1)c1ccccc1