CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21	ZINC000000003742	61/53/56/406615356	OGJPXUAPXNRGGI-UHFFFAOYSA-N	-1	319.336	DD	1.268	3	Anodyne	high	DDAAHM	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCNCC3)cc21	world
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21	ZINC000000003742	61/53/42/406615342	OGJPXUAPXNRGGI-UHFFFAOYSA-N	0	319.336	DD	1.268	0	Anodyne	ref	DDAARN	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21	world
COc1ccc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1	ZINC000000391175	64/53/10/406645310	JMQAALOXLOSYCQ-UHFFFAOYSA-N	0	317.253	DD	1.022	0	Mild	ref	DDEARN	COc1ccc2cc(C(=O)ON3C(=O)CCC3=O)c(=O)oc2c1	 
COC(=O)c1ccc(I)c([N+](=O)[O-])c1	ZINC000001678315	43/28/99/277432899	SCMBIQRYVKITCY-UHFFFAOYSA-N	0	307.043	DD	1.986	0	Bother	ref	DDBARN	COC(=O)c1ccc(I)c([N+](=O)[O-])c1	 
CCOC(=O)C(Br)(Br)C(=O)OCC	ZINC000001845899	89/87/62/180898762	PFZYFZRUPFUEOB-UHFFFAOYSA-N	0	317.961	DD	1.599	0	Anodyne	ref	DDAARN	CCOC(=O)C(Br)(Br)C(=O)OCC	 
CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	ZINC000002047221	68/09/35/406680935	LZDNBBYBDGBADK-KBPBESRZSA-N	-1	303.362	DD	1.263	3	Anodyne	high	DDAAHM	CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	in-man endogenous
CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O	ZINC000002047221	68/09/07/406680907	LZDNBBYBDGBADK-KBPBESRZSA-N	0	303.362	DD	1.263	0	Anodyne	ref	DDAARN	CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	in-man endogenous
COc1cc(S(=O)(=O)O)c(C)cc1NC(=O)CC(C)=O	ZINC000002510665	92/92/08/180929208	YTSYXEDYBAQECZ-UHFFFAOYSA-N	-1	301.32	DD	1.168	0	Anodyne	ref	DDAARM	COc1cc(S(=O)(=O)[O-])c(C)cc1NC(=O)CC(C)=O	 
CC(C)(C)C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)C(C)(C)C)C(=O)O	ZINC000002539619	68/90/17/406689017	UFHJEZDFEHUYCR-HTQZYQBOSA-N	-2	318.322	DD	1.071	0	Anodyne	ref	DDAARL	CC(C)(C)C(=O)O[C@@H](C(=O)[O-])[C@@H](OC(=O)C(C)(C)C)C(=O)[O-]	 
CCOC(=O)[C@H](CCCN1C(=O)c2ccccc2C1=O)C(C)=O	ZINC000002565352	68/95/32/406689532	XDGCOSMBEZEXSN-GFCCVEGCSA-N	0	317.341	DD	1.831	0	Anodyne	ref	DDAARN	CCOC(=O)[C@H](CCCN1C(=O)c2ccccc2C1=O)C(C)=O	 
C=CCOC(=O)NCC[C@H](NC(=O)OC(C)(C)C)C(=O)O	ZINC000002569772	93/65/97/180936597	UAHHMBPTDNIRIB-VIFPVBQESA-N	-1	302.327	DD	1.267	0	Mild	ref	DDEARM	C=CCOC(=O)NCC[C@H](NC(=O)OC(C)(C)C)C(=O)[O-]	 
COC(=O)c1cc(I)cc(C(=O)OC)c1	ZINC000002571860	68/94/79/406689479	DIAONVDUSXRXCE-UHFFFAOYSA-N	0	320.082	DD	1.864	0	Anodyne	ref	DDAARN	COC(=O)c1cc(I)cc(C(=O)OC)c1	 
C[C@@]12CC[C@@H]([C@@H](Br)C1=O)[C@]2(C)CS(=O)(=O)O	ZINC000003127743	18/85/71/560188571	MFEDKMBNKNOUPA-WDQPUEAGSA-N	-1	311.197	DD	1.643	0	Reactive	ref	DDGARM	C[C@@]12CC[C@@H]([C@@H](Br)C1=O)[C@]2(C)CS(=O)(=O)[O-]	in-vitro
C[C@]12CC[C@H]([C@H](Br)C1=O)[C@@]2(C)CS(=O)(=O)O	ZINC000003860235	19/02/84/560190284	MFEDKMBNKNOUPA-GOZTYBTRSA-N	-1	311.197	DD	1.643	0	Reactive	ref	DDGARM	C[C@]12CC[C@H]([C@H](Br)C1=O)[C@@]2(C)CS(=O)(=O)[O-]	in-vitro
Nc1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1O	ZINC000003873267	05/07/52/181050752	ISDVREGLMJJFJG-UHFFFAOYSA-N	-2	308.315	DD	1.473	3	Anodyne	high	DDAAHL	Nc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])ccc1O	 
Nc1cc(S(=O)(=O)Nc2ccccc2C(=O)O)ccc1O	ZINC000003873267	05/07/50/181050750	ISDVREGLMJJFJG-UHFFFAOYSA-N	-1	308.315	DD	1.473	0	Anodyne	ref	DDAARM	Nc1cc(S(=O)(=O)Nc2ccccc2C(=O)[O-])ccc1O	 
CCOC(=O)[C@@H](CCCN1C(=O)c2ccccc2C1=O)C(C)=O	ZINC000005239383	22/06/40/181220640	XDGCOSMBEZEXSN-LBPRGKRZSA-N	0	317.341	DD	1.831	0	Anodyne	ref	DDAARN	CCOC(=O)[C@@H](CCCN1C(=O)c2ccccc2C1=O)C(C)=O	 
COCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1	ZINC000005442637	24/37/12/181243712	NUPJIGQFXCQJBK-OAHLLOKOSA-N	-1	305.334	DD	1.217	0	Anodyne	ref	DDAARM	COCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1	in-vitro
COCc1cnc(C2=N[C@@](C)(C(C)C)C(=O)N2)c(C(=O)O)c1	ZINC000005442728	24/35/46/181243546	NUPJIGQFXCQJBK-HNNXBMFYSA-N	-1	305.334	DD	1.217	0	Anodyne	ref	DDAARM	COCc1cnc(C2=N[C@@](C)(C(C)C)C(=O)N2)c(C(=O)[O-])c1	in-vitro
COC(=O)C1CCN(c2ncc(Br)cn2)CC1	ZINC000008698485	05/33/06/277053306	CCUNQFMNCAFIEV-UHFFFAOYSA-N	0	300.156	DD	1.628	0	Anodyne	ref	DDAARN	COC(=O)C1CCN(c2ncc(Br)cn2)CC1	 
CCCCS(=O)(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O	ZINC000012648962	85/01/08/406850108	VCKJOKXXEIQENI-LBPRGKRZSA-N	-1	301.364	DD	1.107	0	Anodyne	ref	DDAARM	CCCCS(=O)(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	 
CCCCS(=O)(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC	ZINC000012650122	84/90/02/406849002	OVZMVOAGMUTQIB-ZDUSSCGKSA-N	-1	315.391	DD	1.196	3	Anodyne	high	DDABHM	CCCCS(=O)(=O)[N-][C@@H](Cc1ccc(O)cc1)C(=O)OC	 
CCCCS(=O)(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC	ZINC000012650122	84/89/94/406848994	OVZMVOAGMUTQIB-ZDUSSCGKSA-N	0	315.391	DD	1.196	0	Anodyne	ref	DDABRN	CCCCS(=O)(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)OC	 
COC(=O)c1ccc2c(I)n[nH]c2c1	ZINC000014983507	87/90/53/406879053	VSXHXVGWOSYULI-UHFFFAOYSA-N	0	302.071	DD	1.954	1	Anodyne	mid	DDAAMN	COC(=O)c1ccc2c(I)n[nH]c2c1	 
COC(=O)c1ccc2c(I)n[nH]c2c1	ZINC000014983507	87/90/52/406879052	VSXHXVGWOSYULI-UHFFFAOYSA-N	0	302.071	DD	1.954	0	Anodyne	ref	DDAARN	COC(=O)c1ccc2c(I)[nH]nc2c1	 
COC(=O)c1cc(I)cc(C(=O)O)c1	ZINC000014985976	00/18/25/292001825	NDJVBDKXAJSYFV-UHFFFAOYSA-N	-1	306.055	DD	1.776	0	Anodyne	ref	DDAARM	COC(=O)c1cc(I)cc(C(=O)[O-])c1	 
COc1cc(/C=C/C(=O)N2CCNCC2)cc(OC)c1OC	ZINC000019684084	13/68/36/182136836	ZQXXBLADSLNAAT-SNAWJCMRSA-N	0	306.362	DD	1.157	1	Anodyne	mid	DDABMN	COc1cc(/C=C/C(=O)N2CCNCC2)cc(OC)c1OC	 
COc1cc(/C=C/C(=O)N2CCNCC2)cc(OC)c1OC	ZINC000019684084	13/68/35/182136835	ZQXXBLADSLNAAT-SNAWJCMRSA-N	1	306.362	DD	1.157	0	Anodyne	ref	DDABRO	COc1cc(/C=C/C(=O)N2CC[NH2+]CC2)cc(OC)c1OC	 
C[C@H]1COc2c(CC#N)c(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000021298300	88/89/59/406888959	QUJCKRUSTOSCPX-ZETCQYMHSA-N	-1	302.261	DD	1.858	0	Mild	ref	DDEBRM	C[C@H]1COc2c(CC#N)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	 
CCOC(=O)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCC	ZINC000021992711	30/20/54/182302054	KTKBMOLVXVIHQA-UHFFFAOYSA-N	0	313.737	DD	1.565	0	Anodyne	ref	DDAARN	CCOC(=O)C(NC(=O)c1ccc(Cl)cc1)C(=O)OCC	 
COCCCN1C[C@@H](O)c2cc(Cl)sc2S1(=O)=O	ZINC000022002675	30/29/67/182302967	FMNGDEKOOMHKNT-MRVPVSSYSA-N	0	311.812	DD	1.476	0	Anodyne	ref	DDAARN	COCCCN1C[C@@H](O)c2cc(Cl)sc2S1(=O)=O	in-vitro
CCOC(=O)Cc1nc2cc(N3CCN(C)CC3)ccc2[nH]1	ZINC000022012840	30/38/43/182303843	ANQVKHGDALCPFZ-UHFFFAOYSA-N	0	302.378	DD	1.42	3	Anodyne	high	DDAAHN	CCOC(=O)Cc1nc2ccc(N3CCN(C)CC3)cc2[nH]1	 
CCOC(=O)Cc1nc2cc(N3CCN(C)CC3)ccc2[nH]1	ZINC000022012840	30/38/41/182303841	ANQVKHGDALCPFZ-UHFFFAOYSA-N	2	302.378	DD	1.42	2	Anodyne	low	DDAALP	CCOC(=O)Cc1[nH]c2ccc(N3CC[NH+](C)CC3)cc2[nH+]1	 
CCOC(=O)Cc1nc2cc(N3CCN(C)CC3)ccc2[nH]1	ZINC000022012840	30/38/39/182303839	ANQVKHGDALCPFZ-UHFFFAOYSA-N	0	302.378	DD	1.42	1	Anodyne	mid	DDAAMN	CCOC(=O)Cc1nc2cc(N3CCN(C)CC3)ccc2[nH]1	 
CCOC(=O)Cc1nc2cc(N3CCN(C)CC3)ccc2[nH]1	ZINC000022012840	30/38/38/182303838	ANQVKHGDALCPFZ-UHFFFAOYSA-N	1	302.378	DD	1.42	1	Anodyne	mid	DDAAMO	CCOC(=O)Cc1nc2ccc(N3CC[NH+](C)CC3)cc2[nH]1	 
CCOC(=O)Cc1nc2cc(N3CCN(C)CC3)ccc2[nH]1	ZINC000022012840	30/38/37/182303837	ANQVKHGDALCPFZ-UHFFFAOYSA-N	1	302.378	DD	1.42	0	Anodyne	ref	DDAARO	CCOC(=O)Cc1nc2cc(N3CC[NH+](C)CC3)ccc2[nH]1	 
O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)c(O)c1	ZINC000026247718	43/43/84/182434384	FSMGGLPUXCKRGT-ZZXKWVIFSA-N	0	315.325	DD	1.881	0	Clean	ref	DDCBRN	O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccc(O)c(O)c1	 
Nc1c(C(=O)O)cc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O	ZINC000033839050	96/30/90/406963090	SSLUBNFUCQBYTP-UHFFFAOYSA-N	-1	312.237	DD	1.651	0	Clean	ref	DDCBRM	Nc1c(C(=O)[O-])cc([N+](=O)[O-])c2c1C(=O)c1ccccc1C2=O	 
COc1cc([N+](=O)[O-])c(C#N)cc1OCCCN1CCOCC1	ZINC000034645718	96/46/71/406964671	FYCDMKYKGPHRFW-UHFFFAOYSA-N	1	321.333	DD	1.576	2	Mild	low	DDEALO	COc1cc([N+](=O)[O-])c(C#N)cc1OCCC[NH+]1CCOCC1	 
COc1cc([N+](=O)[O-])c(C#N)cc1OCCCN1CCOCC1	ZINC000034645718	96/46/68/406964668	FYCDMKYKGPHRFW-UHFFFAOYSA-N	0	321.333	DD	1.576	0	Mild	ref	DDEARN	COc1cc([N+](=O)[O-])c(C#N)cc1OCCCN1CCOCC1	 
COC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1	ZINC000038339128	00/05/41/407000541	GDEKSBCRJKAARB-UHFFFAOYSA-N	0	312.329	DD	1.405	0	Anodyne	ref	DDAARN	COC(=O)c1ccc(CCc2c[nH]c3nc(N)[nH]c(=O)c23)cc1	in-vitro
CS(=O)(=O)OCCOc1ccccc1OCC(F)(F)F	ZINC000038983150	01/33/47/183013347	HOJMCBMXHWZNKX-UHFFFAOYSA-N	0	314.281	DD	1.983	0	Mild	ref	DDEARN	CS(=O)(=O)OCCOc1ccccc1OCC(F)(F)F	 
CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1N	ZINC000044460330	02/44/31/407024431	YZOWMIHUDJVXBH-UHFFFAOYSA-N	0	313.35	DD	1.496	0	Anodyne	ref	DDAARN	CCOC(=O)c1cc(OCCOC)c(OCCOC)cc1N	 
COC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1	ZINC000059581651	13/95/23/184139523	ZEWWJSJMNBJIKR-CYBMUJFWSA-N	0	308.378	DD	1.842	0	Anodyne	ref	DDAARN	COC[C@@H](NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1	 
COc1cc2c(cc1OC)CC(=O)N(CCC1OCCO1)CC2	ZINC000066351912	40/48/26/184404826	WBLSXQWVJABURL-UHFFFAOYSA-N	0	321.373	DD	1.394	0	Anodyne	ref	DDABRN	COc1cc2c(cc1OC)CC(=O)N(CCC1OCCO1)CC2	 
CC1(C)O[C@H]2[C@H](NC(=O)OCc3ccccc3)C[C@H](O)[C@H]2O1	ZINC000071257457	83/43/24/406834324	VPICQZQITAJOQA-ZOBORPQBSA-N	0	307.346	DD	1.566	0	Anodyne	ref	DDAARN	CC1(C)O[C@H]2[C@H](NC(=O)OCc3ccccc3)C[C@H](O)[C@H]2O1	 
O=C1C[C@H]2[C@H](C[C@@H](O)[C@@H]2/C=C/[C@@H](O)CCc2ccccc2)O1	ZINC000072190321	07/37/68/191073768	PFIFPUGALHSEKD-RKCGEVCRSA-N	0	302.37	DD	1.849	0	Anodyne	ref	DDABRN	O=C1C[C@H]2[C@H](C[C@@H](O)[C@@H]2/C=C/[C@@H](O)CCc2ccccc2)O1	 
CCOC(=O)[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1	ZINC000072194312	85/65/43/285856543	WXRWBESBLVCYGR-LBPRGKRZSA-N	1	312.41	DD	1.929	1	Anodyne	mid	DDAAMO	CCOC(=O)[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)C[NH2+]1	 
CCOC(=O)[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1	ZINC000072194312	85/65/42/285856542	WXRWBESBLVCYGR-LBPRGKRZSA-N	0	312.41	DD	1.929	0	Anodyne	ref	DDAARN	CCOC(=O)[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1	 
CCOC(=O)[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1	ZINC000072194313	87/44/10/406874410	WXRWBESBLVCYGR-GFCCVEGCSA-N	1	312.41	DD	1.929	1	Anodyne	mid	DDAAMO	CCOC(=O)[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)C[NH2+]1	 
CCOC(=O)[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1	ZINC000072194313	87/44/03/406874403	WXRWBESBLVCYGR-GFCCVEGCSA-N	0	312.41	DD	1.929	0	Anodyne	ref	DDAARN	CCOC(=O)[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)CN1	 
O=C(NCCc1ccc([N+](=O)[O-])cc1)[C@H](O)c1ccccc1	ZINC000073032732	27/08/03/191270803	YWGDTDSOHPHFAQ-OAHLLOKOSA-N	0	300.314	DD	1.987	0	Bother	ref	DDBARN	O=C(NCCc1ccc([N+](=O)[O-])cc1)[C@H](O)c1ccccc1	 
CS(=O)(=O)c1nc(Br)cc(Br)n1	ZINC000082048375	35/32/66/192353266	YHDFDQSMZGFUGV-UHFFFAOYSA-N	0	315.974	DD	1.405	0	Anodyne	ref	DDAARN	CS(=O)(=O)c1nc(Br)cc(Br)n1	 
N[C@@H](CCC(=O)NC(=O)c1cccc2ccccc12)C(=O)O	ZINC000082048678	35/32/55/192353255	HBFLDCKOTCDLJS-ZDUSSCGKSA-N	-1	300.314	DD	1.288	3	Anodyne	high	DDABHM	[NH3+][C@@H](CCC(=O)[N-]C(=O)c1cccc2ccccc12)C(=O)[O-]	 
N[C@@H](CCC(=O)NC(=O)c1cccc2ccccc12)C(=O)O	ZINC000082048678	35/32/52/192353252	HBFLDCKOTCDLJS-ZDUSSCGKSA-N	0	300.314	DD	1.288	0	Anodyne	ref	DDABRN	[NH3+][C@@H](CCC(=O)NC(=O)c1cccc2ccccc12)C(=O)[O-]	 
CCOC(=O)[C@@H]1NC(=O)c2cc(Br)ccc2O1	ZINC000098178099	43/75/96/276437596	UFFGFPKMQUHRCR-SNVBAGLBSA-N	0	300.108	DD	1.46	0	Anodyne	ref	DDAARN	CCOC(=O)[C@@H]1NC(=O)c2cc(Br)ccc2O1	 
CCOC(=O)[C@H]1NC(=O)c2cc(Br)ccc2O1	ZINC000098178100	62/28/01/279622801	UFFGFPKMQUHRCR-JTQLQIEISA-N	0	300.108	DD	1.46	0	Anodyne	ref	DDAARN	CCOC(=O)[C@H]1NC(=O)c2cc(Br)ccc2O1	 
O=C1C(N2CCOCC2)=CCCN1c1ccc([N+](=O)[O-])cc1	ZINC000100004338	30/71/71/407307171	LBFAEOWNWSDWRZ-UHFFFAOYSA-N	0	303.318	DD	1.548	0	Bother	ref	DDBARN	O=C1C(N2CCOCC2)=CCCN1c1ccc([N+](=O)[O-])cc1	 
COC(=O)C1=C(O)c2sc(Cl)cc2S(=O)(=O)N1C	ZINC000100018977	92/66/20/290926620	HITUAYIBHWKKFU-UHFFFAOYSA-N	-1	309.752	DD	1.435	0	Anodyne	ref	DDAARM	COC(=O)C1=C([O-])c2sc(Cl)cc2S(=O)(=O)N1C	in-vitro
Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O	ZINC000116072685	72/16/89/407721689	UQTDFKWGXOVHFZ-UHFFFAOYSA-N	0	310.401	DD	1.908	1	Anodyne	mid	DDAAMN	Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O	 
Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1C(N)=O	ZINC000116072685	72/16/78/407721678	UQTDFKWGXOVHFZ-UHFFFAOYSA-N	1	310.401	DD	1.908	0	Anodyne	ref	DDAARO	Cc1ccccc1-c1cc(N2CC[NH+](C)CC2)ncc1C(N)=O	 
C[C@@H]1CCN(CCC#N)C(=O)[C@@H]1N(C)c1ncnc2[nH]ccc12	ZINC000213504321	31/12/86/354311286	KWAUCPFFSGUWMR-DGCLKSJQSA-N	1	312.377	DD	1.545	1	Mild	mid	DDEBMO	C[C@@H]1CCN(CCC#N)C(=O)[C@@H]1N(C)c1[nH+]cnc2[nH]ccc12	 
C[C@@H]1CCN(CCC#N)C(=O)[C@@H]1N(C)c1ncnc2[nH]ccc12	ZINC000213504321	31/12/84/354311284	KWAUCPFFSGUWMR-DGCLKSJQSA-N	0	312.377	DD	1.545	0	Mild	ref	DDEBRN	C[C@@H]1CCN(CCC#N)C(=O)[C@@H]1N(C)c1ncnc2[nH]ccc12