CC(C)NC[C@@H](O)COc1ccc(CC(N)=O)cc1	ZINC000000014007	93/65/68/347936568	METKIMKYRPQLGS-GFCCVEGCSA-N	1	266.341	CC	0.452	0	Anodyne	ref	CCAARO	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1	fda
COc1cc(C(=O)NCC(=O)O)cc(OC)c1OC	ZINC000000047616	51/67/99/169516799	LPQDWMLZTWHXOE-UHFFFAOYSA-N	-1	269.253	CC	0.527	0	Anodyne	ref	CCAARM	COc1cc(C(=O)NCC(=O)[O-])cc(OC)c1OC	 
COc1ccc(CCn2c(N)cc(=O)[nH]c2=O)cc1OC	ZINC000000054423	93/75/22/347937522	IQRPFYUBJZSLRA-UHFFFAOYSA-N	0	291.307	CC	0.379	0	Anodyne	ref	CCAARN	COc1ccc(CCn2c(N)cc(=O)[nH]c2=O)cc1OC	 
CCOC(=O)[C@H]1CC(=O)[C@@H](C(=O)OCC)CC1=O	ZINC000000056420	93/71/94/347937194	KSKWGMNRWCYVAT-YUMQZZPRSA-N	0	256.254	CC	0.277	0	Anodyne	ref	CCAARN	CCOC(=O)[C@H]1CC(=O)[C@@H](C(=O)OCC)CC1=O	 
CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)OCC)CC1=O	ZINC000000056423	52/04/63/169520463	KSKWGMNRWCYVAT-HTQZYQBOSA-N	0	256.254	CC	0.277	0	Anodyne	ref	CCAARN	CCOC(=O)[C@@H]1CC(=O)[C@H](C(=O)OCC)CC1=O	 
O=Cc1c(N2CCOCC2)nc2ccccn2c1=O	ZINC000000083855	51/89/24/134518924	NWYVTRPHYSYEFE-UHFFFAOYSA-N	0	259.265	CC	0.344	0	Anodyne	ref	CCAARN	O=Cc1c(N2CCOCC2)nc2ccccn2c1=O	 
COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1	ZINC000000091135	93/87/48/347938748	XTCIPBHRVYICGT-ZETCQYMHSA-N	-1	259.283	CC	0.447	0	Anodyne	ref	CCAARM	COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)[O-])cc1	 
O=C(O)[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1	ZINC000000113117	54/03/79/169540379	QPPHUXXOFJHSIQ-VIFPVBQESA-N	-1	263.249	CC	0.848	0	Anodyne	ref	CCAARM	O=C([O-])[C@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1	 
O=C(O)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1	ZINC000000113119	54/01/78/169540178	QPPHUXXOFJHSIQ-SECBINFHSA-N	-1	263.249	CC	0.848	0	Anodyne	ref	CCAARM	O=C([O-])[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)C1	 
CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1	ZINC000000113415	93/89/35/347938935	METKIMKYRPQLGS-LBPRGKRZSA-N	1	266.341	CC	0.452	0	Anodyne	ref	CCAARO	CC(C)[NH2+]C[C@H](O)COc1ccc(CC(N)=O)cc1	fda biogenic
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1	ZINC000000120286	93/99/52/347939952	FNYLWPVRPXGIIP-UHFFFAOYSA-N	0	253.269	CC	0.833	0	Anodyne	ref	CCAARN	Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1	fda aggregator biogenic
Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000000120319	35/53/34/295355334	SEEPANYCNGTZFQ-UHFFFAOYSA-N	0	250.283	CC	0.86	1	Anodyne	mid	CCAAMN	Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	fda
Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1	ZINC000000120319	35/53/30/295355330	SEEPANYCNGTZFQ-UHFFFAOYSA-N	-1	250.283	CC	0.86	0	Anodyne	ref	CCAARM	Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	fda
O=C(O)CCCC(=O)N1CCN(c2ccccn2)CC1	ZINC000000152847	52/12/35/134521235	VWJSKYWONUUYBB-UHFFFAOYSA-N	0	277.324	CC	0.985	2	Anodyne	low	CCAALN	O=C([O-])CCCC(=O)N1CCN(c2cccc[nH+]2)CC1	 
O=C(O)CCCC(=O)N1CCN(c2ccccn2)CC1	ZINC000000152847	52/12/33/134521233	VWJSKYWONUUYBB-UHFFFAOYSA-N	-1	277.324	CC	0.985	0	Anodyne	ref	CCAARM	O=C([O-])CCCC(=O)N1CCN(c2ccccn2)CC1	 
CC(C)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C	ZINC000000180634	12/15/57/278121557	IZJNENRMUGDVII-UHFFFAOYSA-N	0	287.117	CC	0.767	0	Anodyne	ref	CCAARN	CC(C)n1c(Br)nc2c1c(=O)[nH]c(=O)n2C	 
CCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C	ZINC000000192094	99/16/88/278991688	VGFFHBADFGHZQK-UHFFFAOYSA-N	0	287.117	CC	0.596	0	Anodyne	ref	CCAARN	CCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C	 
COc1ccc(S(=O)(=O)NCCC(=O)O)cc1	ZINC000000215964	94/25/97/347942597	KBHUTIQWIYFYFA-UHFFFAOYSA-N	-1	259.283	CC	0.448	0	Anodyne	ref	CCAARM	COc1ccc(S(=O)(=O)NCCC(=O)[O-])cc1	 
CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)O)cc1	ZINC000000216088	94/24/55/347942455	WJPNHFVXBVQRJG-UHFFFAOYSA-N	-1	286.309	CC	0.398	0	Anodyne	ref	CCAARM	CC(=O)Nc1ccc(S(=O)(=O)NCCC(=O)[O-])cc1	 
O=C(O)c1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000000225556	94/25/08/347942508	IGXVSENNUSQCOL-UHFFFAOYSA-N	-1	271.294	CC	0.406	0	Anodyne	ref	CCAARM	O=C([O-])c1ccc(S(=O)(=O)N2CCOCC2)cc1	 
O=C(O)c1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000000227008	94/26/53/347942653	LYGWBPDKDLWHHB-UHFFFAOYSA-N	-1	271.294	CC	0.406	0	Anodyne	ref	CCAARM	O=C([O-])c1cccc(S(=O)(=O)N2CCOCC2)c1	 
COc1cc(C(=O)NCCC(=O)O)cc(OC)c1OC	ZINC000000254888	94/36/23/347943623	WAPZOAOEQDVGAF-UHFFFAOYSA-N	-1	283.28	CC	0.917	0	Anodyne	ref	CCAARM	COc1cc(C(=O)NCCC(=O)[O-])cc(OC)c1OC	 
CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)O)cc1	ZINC000000267487	20/29/42/278202942	MICBDQHPLNZBLY-ZETCQYMHSA-N	-1	286.309	CC	0.396	0	Anodyne	ref	CCAARM	CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)[O-])cc1	 
CN1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1	ZINC000000275382	94/34/52/347943452	GTJAJCVRIVTFGC-UHFFFAOYSA-N	0	284.337	CC	0.321	2	Anodyne	low	CCAALN	C[NH+]1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1	 
CN1CCN(S(=O)(=O)c2ccc(C(=O)O)cc2)CC1	ZINC000000275382	94/34/46/347943446	GTJAJCVRIVTFGC-UHFFFAOYSA-N	-1	284.337	CC	0.321	0	Anodyne	ref	CCAARM	CN1CCN(S(=O)(=O)c2ccc(C(=O)[O-])cc2)CC1	 
CN1CCN(c2nc3ccccn3c(=O)c2C=O)CC1	ZINC000000306053	94/44/74/347944474	ZYEGEPJJCWHUAE-UHFFFAOYSA-N	1	272.308	CC	0.259	2	Anodyne	low	CCAALO	C[NH+]1CCN(c2nc3ccccn3c(=O)c2C=O)CC1	 
CN1CCN(c2nc3ccccn3c(=O)c2C=O)CC1	ZINC000000306053	94/44/67/347944467	ZYEGEPJJCWHUAE-UHFFFAOYSA-N	0	272.308	CC	0.259	0	Anodyne	ref	CCAARN	CN1CCN(c2nc3ccccn3c(=O)c2C=O)CC1	 
O=C(O)[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@H]13)O2	ZINC000000335511	21/16/05/304211605	YOOFQLMTHFOERW-YAMSLAJTSA-N	-1	275.26	CC	0.646	0	Anodyne	ref	CCAARM	O=C([O-])[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccco4)C(=O)[C@H]13)O2	 
Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@H]4C2=O)no1	ZINC000000335538	34/37/64/301343764	RCRBLLBFYVWIES-ZRPKBAQZSA-N	-1	276.248	CC	0.354	0	Anodyne	ref	CCAARM	Cc1cc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@H]4C2=O)no1	 
CN1CCN(C(=O)[C@H]2CC=CC[C@H]2C(=O)O)CC1	ZINC000000339414	02/43/32/290024332	YSXCAKJMKCEGPG-WDEREUQCSA-N	0	252.314	CC	0.427	1	Anodyne	mid	CCAAMN	C[NH+]1CCN(C(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])CC1	 
CN1CCN(C(=O)[C@H]2CC=CC[C@H]2C(=O)O)CC1	ZINC000000339414	02/43/29/290024329	YSXCAKJMKCEGPG-WDEREUQCSA-N	-1	252.314	CC	0.427	0	Anodyne	ref	CCAARM	CN1CCN(C(=O)[C@H]2CC=CC[C@H]2C(=O)[O-])CC1	 
CN1CCN(C(=O)[C@@H]2CC=CC[C@H]2C(=O)O)CC1	ZINC000000339415	01/90/08/290019008	YSXCAKJMKCEGPG-GHMZBOCLSA-N	0	252.314	CC	0.427	1	Anodyne	mid	CCAAMN	C[NH+]1CCN(C(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])CC1	 
CN1CCN(C(=O)[C@@H]2CC=CC[C@H]2C(=O)O)CC1	ZINC000000339415	01/90/00/290019000	YSXCAKJMKCEGPG-GHMZBOCLSA-N	-1	252.314	CC	0.427	0	Anodyne	ref	CCAARM	CN1CCN(C(=O)[C@@H]2CC=CC[C@H]2C(=O)[O-])CC1	 
CN1CCN(C(=O)[C@H]2CC=CC[C@@H]2C(=O)O)CC1	ZINC000000339417	02/43/26/290024326	YSXCAKJMKCEGPG-QWRGUYRKSA-N	0	252.314	CC	0.427	1	Anodyne	mid	CCAAMN	C[NH+]1CCN(C(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])CC1	 
CN1CCN(C(=O)[C@H]2CC=CC[C@@H]2C(=O)O)CC1	ZINC000000339417	02/43/23/290024323	YSXCAKJMKCEGPG-QWRGUYRKSA-N	-1	252.314	CC	0.427	0	Anodyne	ref	CCAARM	CN1CCN(C(=O)[C@H]2CC=CC[C@@H]2C(=O)[O-])CC1	 
CN1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CC1	ZINC000000339418	01/91/92/290019192	YSXCAKJMKCEGPG-MNOVXSKESA-N	0	252.314	CC	0.427	1	Anodyne	mid	CCAAMN	C[NH+]1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])CC1	 
CN1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)CC1	ZINC000000339418	01/91/89/290019189	YSXCAKJMKCEGPG-MNOVXSKESA-N	-1	252.314	CC	0.427	0	Anodyne	ref	CCAARM	CN1CCN(C(=O)[C@@H]2CC=CC[C@@H]2C(=O)[O-])CC1	 
CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C	ZINC000000369408	59/44/23/281594423	QJCQOQUKCFKWMT-UHFFFAOYSA-N	0	273.09	CC	0.206	0	Anodyne	ref	CCAARN	CCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C	 
COC(=O)c1ccc(OC[C@H]2CNC(=O)O2)cc1	ZINC000000380680	00/01/73/260000173	YNAGFUQOMIAQJN-SNVBAGLBSA-N	0	251.238	CC	0.96	0	Anodyne	ref	CCAARN	COC(=O)c1ccc(OC[C@H]2CNC(=O)O2)cc1	 
COC(=O)c1ccc(OC[C@@H]2CNC(=O)O2)cc1	ZINC000000380681	00/01/70/260000170	YNAGFUQOMIAQJN-JTQLQIEISA-N	0	251.238	CC	0.96	0	Anodyne	ref	CCAARN	COC(=O)c1ccc(OC[C@@H]2CNC(=O)O2)cc1	 
Cc1cccn2c(=O)c(C=O)c(N3CCN(C)CC3)nc12	ZINC000000465647	71/11/08/292711108	ZTJAYTWWHYUFJW-UHFFFAOYSA-N	1	286.335	CC	0.567	2	Anodyne	low	CCAALO	Cc1cccn2c(=O)c(C=O)c(N3CC[NH+](C)CC3)nc12	 
Cc1cccn2c(=O)c(C=O)c(N3CCN(C)CC3)nc12	ZINC000000465647	71/11/03/292711103	ZTJAYTWWHYUFJW-UHFFFAOYSA-N	0	286.335	CC	0.567	0	Anodyne	ref	CCAARN	Cc1cccn2c(=O)c(C=O)c(N3CCN(C)CC3)nc12	 
O=C(O)CNC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	ZINC000000489068	06/86/92/304068692	NFIMAMRWMUEMAT-ZJUUUORDSA-N	-1	291.307	CC	0.062	0	Anodyne	ref	CCAARM	O=C([O-])CNC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	 
CC[C@@H](C)N1C[C@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O	ZINC000000491065	77/86/04/286778604	XTVCCEKQOMHQJX-MGWGEXEUSA-N	-1	251.282	CC	0.651	0	Anodyne	ref	CCABRM	CC[C@@H](C)N1C[C@]23C=C[C@H](O2)[C@@H](C(=O)[O-])[C@@H]3C1=O	 
CC[C@H](C)N1C[C@]23C=C[C@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O	ZINC000000491066	94/90/31/347949031	XTVCCEKQOMHQJX-PEKFWTHZSA-N	-1	251.282	CC	0.651	0	Anodyne	ref	CCABRM	CC[C@H](C)N1C[C@]23C=C[C@H](O2)[C@@H](C(=O)[O-])[C@@H]3C1=O	 
O=C(O)CCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	ZINC000000519196	04/47/09/304044709	KDNOGGSYUAHACI-MNOVXSKESA-N	-1	290.319	CC	0.659	0	Anodyne	ref	CCAARM	O=C([O-])CCC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	 
Nc1nc2c(s1)c(=O)[nH]c(=O)n2-c1ccccc1	ZINC000000528822	75/35/70/388753570	CDEOKOOMBMTSAL-UHFFFAOYSA-N	-1	260.278	CC	0.718	3	Anodyne	high	CCAAHM	Nc1nc2c(s1)c(=O)[n-]c(=O)n2-c1ccccc1	 
Nc1nc2c(s1)c(=O)[nH]c(=O)n2-c1ccccc1	ZINC000000528822	75/35/64/388753564	CDEOKOOMBMTSAL-UHFFFAOYSA-N	0	260.278	CC	0.718	0	Anodyne	ref	CCAARN	Nc1nc2c(s1)c(=O)[nH]c(=O)n2-c1ccccc1	 
CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1	ZINC000000533997	95/00/13/347950013	ORVQBLXSMNLUKL-ZDUSSCGKSA-N	0	291.351	CC	0.639	1	Anodyne	mid	CCAAMN	C[NH+]1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1	 
CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)CC1	ZINC000000533997	95/00/10/347950010	ORVQBLXSMNLUKL-ZDUSSCGKSA-N	-1	291.351	CC	0.639	0	Anodyne	ref	CCAARM	CN1CCN(C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])CC1	 
CS(=O)(=O)N1CCN(c2ccc(N)cc2)CC1	ZINC000000538892	95/01/19/347950119	DFLQDPGZILSRHW-UHFFFAOYSA-N	0	255.343	CC	0.35	0	Clean	ref	CCCARN	CS(=O)(=O)N1CCN(c2ccc(N)cc2)CC1	 
CC[C@@H](C)[C@H](NC(=O)N1CCOCC1)C(=O)OC	ZINC000000539492	95/01/27/347950127	GQZIMDKFUGFLJD-ZJUUUORDSA-N	0	258.318	CC	0.616	0	Anodyne	ref	CCAARN	CC[C@@H](C)[C@H](NC(=O)N1CCOCC1)C(=O)OC	 
COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1	ZINC000000540288	94/99/12/347949912	QWOZSUJMZCZYQN-ZDUSSCGKSA-N	0	292.335	CC	0.812	0	Anodyne	ref	CCAARN	COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1	 
CS(=O)(=O)N1CCN(c2ccccc2N)CC1	ZINC000000555847	94/96/96/347949696	BWTBCZJEEYEADG-UHFFFAOYSA-N	0	255.343	CC	0.35	0	Anodyne	ref	CCAARN	CS(=O)(=O)N1CCN(c2ccccc2N)CC1	 
Nc1nc2c(s1)c(=O)[nH]c(=O)n2Cc1ccccc1	ZINC000001430098	95/50/05/347955005	NWGOBQTTXWLNTP-UHFFFAOYSA-N	-1	274.305	CC	0.777	3	Anodyne	high	CCAAHM	Nc1nc2c(s1)c(=O)[n-]c(=O)n2Cc1ccccc1	 
Nc1nc2c(s1)c(=O)[nH]c(=O)n2Cc1ccccc1	ZINC000001430098	95/50/01/347955001	NWGOBQTTXWLNTP-UHFFFAOYSA-N	0	274.305	CC	0.777	0	Anodyne	ref	CCAARN	Nc1nc2c(s1)c(=O)[nH]c(=O)n2Cc1ccccc1	 
Nc1cc(=O)[nH]c(=O)n1Cc1ccccc1Cl	ZINC000001452430	95/65/89/347956589	MQOJPYCQCAMMKF-UHFFFAOYSA-N	0	251.673	CC	0.82	0	Anodyne	ref	CCAARN	Nc1cc(=O)[nH]c(=O)n1Cc1ccccc1Cl	 
Nc1cc(=O)[nH]c(=O)n1Cc1ccc(Cl)cc1	ZINC000001452432	70/68/19/169706819	HGWQNUBKCNLWAI-UHFFFAOYSA-N	0	251.673	CC	0.82	0	Anodyne	ref	CCAARN	Nc1cc(=O)[nH]c(=O)n1Cc1ccc(Cl)cc1	 
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O	ZINC000001530776	95/63/19/347956319	BYPFEZZEUUWMEJ-UHFFFAOYSA-N	0	278.312	CC	0.193	0	Anodyne	ref	CCAARN	CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O	fda
O=C(O)[C@@H](Br)[C@H](Br)C(=O)O	ZINC000001577078	18/25/37/560182537	FJWGRXKOBIVTFA-LWMBPPNESA-N	-2	275.88	CC	0.683	0	Reactive	ref	CCGARL	O=C([O-])[C@@H](Br)[C@H](Br)C(=O)[O-]	in-vitro
O=C(O)[C@H](Br)[C@H](Br)C(=O)O	ZINC000001577079	18/25/08/560182508	FJWGRXKOBIVTFA-XIXRPRMCSA-N	-2	275.88	CC	0.683	0	Reactive	ref	CCGARL	O=C([O-])[C@H](Br)[C@H](Br)C(=O)[O-]	in-vitro
O=C(O)[C@H](Br)[C@@H](Br)C(=O)O	ZINC000001577081	18/25/74/560182574	FJWGRXKOBIVTFA-JCYAYHJZSA-N	-2	275.88	CC	0.683	0	Reactive	ref	CCGARL	O=C([O-])[C@H](Br)[C@@H](Br)C(=O)[O-]	in-vitro
O=C(O)c1c2ccccc2nc2[nH]c(=O)[nH]c(=O)c12	ZINC000001580880	21/80/82/304218082	QBYSISHGTFQZKT-UHFFFAOYSA-N	-1	257.205	CC	0.463	2	Bother	low	CCBALM	O=C([O-])c1c2c(=O)[nH]c(=O)nc-2[nH]c2ccccc12	 
O=C(O)c1c2ccccc2nc2[nH]c(=O)[nH]c(=O)c12	ZINC000001580880	21/80/75/304218075	QBYSISHGTFQZKT-UHFFFAOYSA-N	-2	257.205	CC	0.463	0	Bother	ref	CCBARL	O=C([O-])c1c2c(=O)[n-]c(=O)nc-2[nH]c2ccccc12	 
O=C(O)CSC[C@H](NC(=O)c1ccccc1)C(=O)O	ZINC000001641341	95/86/46/347958646	ZNPRRHVZHMGIKB-VIFPVBQESA-N	-2	283.305	CC	0.687	0	Anodyne	ref	CCAARL	O=C([O-])CSC[C@H](NC(=O)c1ccccc1)C(=O)[O-]	 
CSCC[C@H](Nc1ncnc2nc[nH]c12)C(=O)O	ZINC000001668893	95/98/83/347959883	UGFXVFBUWNUQKH-LURJTMIESA-N	-1	267.314	CC	0.971	1	Anodyne	mid	CCAAMM	CSCC[C@H](Nc1ncnc2[nH]cnc12)C(=O)[O-]	 
CSCC[C@H](Nc1ncnc2nc[nH]c12)C(=O)O	ZINC000001668893	95/98/74/347959874	UGFXVFBUWNUQKH-LURJTMIESA-N	-1	267.314	CC	0.971	0	Anodyne	ref	CCAARM	CSCC[C@H](Nc1ncnc2nc[nH]c12)C(=O)[O-]	 
N=C(N)NCCC[C@H](NC(=O)c1ccccc1)C(=O)O	ZINC000001677520	21/97/48/303219748	RSYYQCDERUOEFI-JTQLQIEISA-N	0	278.312	CC	0.133	0	Anodyne	ref	CCAARN	NC(=[NH2+])NCCC[C@H](NC(=O)c1ccccc1)C(=O)[O-]	in-vitro
NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)O	ZINC000001689810	96/06/21/347960621	FUCKRCGERFLLHP-VIFPVBQESA-N	-1	266.253	CC	0.241	0	Anodyne	ref	CCAARM	NC(=O)C[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]	 
CC1(C)OC[C@@H]2O[C@@]3(C(=O)O)OC(C)(C)O[C@H]3[C@@H]2O1	ZINC000001825020	75/56/59/388755659	FWCBATIDXGJRMF-FLNNQWSLSA-N	-1	274.269	CC	0.469	0	Anodyne	ref	CCAARM	CC1(C)OC[C@@H]2O[C@@]3(C(=O)[O-])OC(C)(C)O[C@H]3[C@@H]2O1	in-man
COc1cccc(CNCCOCCO)c1OC	ZINC000001901448	96/41/61/347964161	WRKANLWSRVCGSX-UHFFFAOYSA-N	0	255.314	CC	0.802	3	Anodyne	high	CCAAHN	COc1cccc(CNCCOCCO)c1OC	 
COc1cccc(CNCCOCCO)c1OC	ZINC000001901448	96/41/55/347964155	WRKANLWSRVCGSX-UHFFFAOYSA-N	1	255.314	CC	0.802	0	Anodyne	ref	CCAARO	COc1cccc(C[NH2+]CCOCCO)c1OC	 
COc1ccc(S(=O)(=O)NCCCC(=O)O)cc1	ZINC000001902848	76/27/16/169762716	LEAPXZPMNOGTPI-UHFFFAOYSA-N	-1	273.31	CC	0.838	0	Anodyne	ref	CCAARM	COc1ccc(S(=O)(=O)NCCCC(=O)[O-])cc1	 
CC1(C)O[C@@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](O)[C@@H]2O1	ZINC000002015226	41/73/68/281417368	KEJGAYKWRDILTF-VFCFLDTKSA-N	0	260.286	CC	0.375	0	Anodyne	ref	CCAARN	CC1(C)O[C@@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@@H](O)[C@@H]2O1	 
O=C(O)CSC[C@@H](NC(=O)c1ccccc1)C(=O)O	ZINC000002041830	77/10/26/169771026	ZNPRRHVZHMGIKB-SECBINFHSA-N	-2	283.305	CC	0.687	0	Anodyne	ref	CCAARL	O=C([O-])CSC[C@@H](NC(=O)c1ccccc1)C(=O)[O-]	 
CC(C)=C(NC(=O)c1ccccc1)C(=O)NCC(=O)O	ZINC000002083250	96/44/67/347964467	UWAPKEAXRYEUOV-UHFFFAOYSA-N	-1	276.292	CC	0.911	0	Anodyne	ref	CCAARM	CC(C)=C(NC(=O)c1ccccc1)C(=O)NCC(=O)[O-]	 
O=C(O)CN(CC(=O)O)Cc1c(O)cccc1O	ZINC000002198697	78/12/61/169781261	ASBYVAMEWVUVNX-UHFFFAOYSA-N	-2	255.226	CC	0.069	1	Clean	mid	CCCAML	O=C([O-])CN(CC(=O)[O-])Cc1c(O)cccc1O	 
O=C(O)CN(CC(=O)O)Cc1c(O)cccc1O	ZINC000002198697	78/12/59/169781259	ASBYVAMEWVUVNX-UHFFFAOYSA-N	-1	255.226	CC	0.069	0	Clean	ref	CCCARM	O=C([O-])C[NH+](CC(=O)[O-])Cc1c(O)cccc1O	 
O=C(O)[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccccn4)C(=O)[C@H]13)O2	ZINC000002390805	21/16/22/304211622	XSEHIJHACSPQOL-OXJKWZBOSA-N	-1	286.287	CC	0.448	0	Anodyne	ref	CCAARM	O=C([O-])[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccccn4)C(=O)[C@H]13)O2	 
COc1ccc(OC)c(CNCCOCCO)c1	ZINC000002436244	96/72/61/347967261	DRCNHYDEWBHALG-UHFFFAOYSA-N	0	255.314	CC	0.802	3	Anodyne	high	CCAAHN	COc1ccc(OC)c(CNCCOCCO)c1	 
COc1ccc(OC)c(CNCCOCCO)c1	ZINC000002436244	96/72/52/347967252	DRCNHYDEWBHALG-UHFFFAOYSA-N	1	255.314	CC	0.802	0	Anodyne	ref	CCAARO	COc1ccc(OC)c(C[NH2+]CCOCCO)c1	 
O=C(O)CCn1cnc2ccc([N+](=O)[O-])cc2c1=O	ZINC000002438812	96/74/73/347967473	PXCWYIIAPIBRGQ-UHFFFAOYSA-N	-1	263.209	CC	0.779	0	Bother	ref	CCBARM	O=C([O-])CCn1cnc2ccc([N+](=O)[O-])cc2c1=O	 
N#Cc1ccccc1N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O	ZINC000002443420	96/71/24/347967124	XHORVXDSTBICDQ-LMOYCYGVSA-N	-1	296.282	CC	0.929	0	Anodyne	ref	CCAARM	N#Cc1ccccc1N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@H]3C1=O	 
O=C(O)[C@H]1[C@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2	ZINC000002507236	96/83/35/347968335	ZIXZUJGRFYPACJ-MZODFIPJSA-N	-1	279.292	CC	0.032	0	Anodyne	ref	CCAARM	O=C([O-])[C@H]1[C@H]2C=C[C@]3(CN(C[C@@H]4CCCO4)C(=O)[C@H]13)O2	 
CC(C)CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O	ZINC000002507258	90/50/15/278905015	NBINFMFHODHQHK-KEPMVKOISA-N	-1	251.282	CC	0.509	0	Anodyne	ref	CCAARM	CC(C)CN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@H]3C1=O	 
Cc1nn(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)O)C1	ZINC000002537761	80/53/38/169805338	DQMYSNIYBRSFDO-SECBINFHSA-N	-1	287.341	CC	0.214	0	Anodyne	ref	CCAARM	Cc1nn(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)[O-])C1	 
O=C(O)[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccncc4)C(=O)[C@H]13)O2	ZINC000002546049	21/17/05/304211705	UMRDXBPZTJBZPP-OXJKWZBOSA-N	-1	286.287	CC	0.448	0	Anodyne	ref	CCAARM	O=C([O-])[C@H]1[C@H]2C=C[C@]3(CN(Cc4ccncc4)C(=O)[C@H]13)O2	 
CCn1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)O)c(C)n1	ZINC000002552461	70/03/75/288700375	NTROECCRLAXIOR-SECBINFHSA-N	-1	287.341	CC	0.449	0	Anodyne	ref	CCAARM	CCn1cc(S(=O)(=O)N2CCC[C@@H]2C(=O)[O-])c(C)n1	 
COC(=O)c1ccn(CSc2nnc(C)n2N)n1	ZINC000002554077	96/91/23/347969123	HVINESRDECREIL-UHFFFAOYSA-N	0	268.302	CC	0.033	0	Anodyne	ref	CCAARN	COC(=O)c1ccn(CSc2nnc(C)n2N)n1	 
CCc1nnc(SCn2ccc(C(=O)OC)n2)n1N	ZINC000002554079	96/86/51/347968651	QMFDZGCKXKMBEQ-UHFFFAOYSA-N	0	282.329	CC	0.287	0	Anodyne	ref	CCAARN	CCc1nnc(SCn2ccc(C(=O)OC)n2)n1N	 
Cc1nn(CSc2nncn2N)c(C)c1[N+](=O)[O-]	ZINC000002554081	19/37/73/518193773	TUYYUVQTBOLBSV-UHFFFAOYSA-N	0	269.29	CC	0.463	0	Bother	ref	CCBARN	Cc1nn(CSc2nncn2N)c(C)c1[N+](=O)[O-]	 
O=C(O)CCN1C(=O)c2ccccc2S1(=O)=O	ZINC000002568866	96/89/96/347968996	GZWYJHUJOLOMKY-UHFFFAOYSA-N	-1	255.251	CC	0.306	0	Anodyne	ref	CCAARM	O=C([O-])CCN1C(=O)c2ccccc2S1(=O)=O	 
CCn1cc(S(=O)(=O)N2CCC[C@H]2C(=O)O)c(C)n1	ZINC000002731865	70/04/56/288700456	NTROECCRLAXIOR-VIFPVBQESA-N	-1	287.341	CC	0.449	0	Anodyne	ref	CCAARM	CCn1cc(S(=O)(=O)N2CCC[C@H]2C(=O)[O-])c(C)n1	 
Cc1nn(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)O)C1	ZINC000002731977	82/28/02/169822802	DQMYSNIYBRSFDO-VIFPVBQESA-N	-1	287.341	CC	0.214	0	Anodyne	ref	CCAARM	Cc1nn(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)[O-])C1	 
O=C(O)CCCNS(=O)(=O)c1ccc(F)cc1	ZINC000002899017	97/46/02/347974602	BPQIMZMQDTUPAE-UHFFFAOYSA-N	-1	261.274	CC	0.969	0	Anodyne	ref	CCAARM	O=C([O-])CCCNS(=O)(=O)c1ccc(F)cc1	 
COc1ccc(CN[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000003333295	98/10/92/347981092	ZCTMYCMIAGDAIV-LLVKDONJSA-N	0	255.339	CC	0.972	1	Anodyne	mid	CCAAMN	COc1ccc(CN[C@@H]2CCS(=O)(=O)C2)cc1	 
COc1ccc(CN[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000003333295	98/10/85/347981085	ZCTMYCMIAGDAIV-LLVKDONJSA-N	1	255.339	CC	0.972	0	Anodyne	ref	CCAARO	COc1ccc(C[NH2+][C@@H]2CCS(=O)(=O)C2)cc1	 
O=C([C@H]1CC(=O)N(c2ccccc2)C1)N1CCNCC1	ZINC000003602924	98/53/51/347985351	PBMYDGKWBMRMIV-LBPRGKRZSA-N	0	273.336	CC	0.471	1	Anodyne	mid	CCAAMN	O=C([C@H]1CC(=O)N(c2ccccc2)C1)N1CCNCC1	 
O=C([C@H]1CC(=O)N(c2ccccc2)C1)N1CCNCC1	ZINC000003602924	98/53/49/347985349	PBMYDGKWBMRMIV-LBPRGKRZSA-N	1	273.336	CC	0.471	0	Anodyne	ref	CCAARO	O=C([C@H]1CC(=O)N(c2ccccc2)C1)N1CC[NH2+]CC1	 
O=C([C@@H]1CC(=O)N(c2ccccc2)C1)N1CCNCC1	ZINC000003602926	90/11/46/169901146	PBMYDGKWBMRMIV-GFCCVEGCSA-N	0	273.336	CC	0.471	1	Anodyne	mid	CCAAMN	O=C([C@@H]1CC(=O)N(c2ccccc2)C1)N1CCNCC1