CCN(CC)Cc1c(C(=O)OC)nnn1-c1nonc1N	ZINC000000051890	29/78/27/351297827	QSEDTBNFQLWZSQ-UHFFFAOYSA-N	1	295.303	CB	-0.139	2	Anodyne	low	CBAALO	CC[NH+](CC)Cc1c(C(=O)OC)nnn1-c1nonc1N	 
CCN(CC)Cc1c(C(=O)OC)nnn1-c1nonc1N	ZINC000000051890	29/78/19/351297819	QSEDTBNFQLWZSQ-UHFFFAOYSA-N	0	295.303	CB	-0.139	0	Anodyne	ref	CBAARN	CCN(CC)Cc1c(C(=O)OC)nnn1-c1nonc1N	 
Cc1c(C(=O)N2CCCC2)nnn1-c1nonc1N	ZINC000000052422	20/46/47/280204647	QRCXOPVLTRKBDO-UHFFFAOYSA-N	0	263.261	CB	-0.223	0	Anodyne	ref	CBAARN	Cc1c(C(=O)N2CCCC2)nnn1-c1nonc1N	 
Nc1ncn(C[C@H](O)CO)c2nc(Br)nc1-2	ZINC000000241782	58/43/98/169584398	QZIKZBIVOAVHHZ-BYPYZUCNSA-N	0	288.105	CB	-0.524	0	Anodyne	ref	CBAARN	Nc1ncn(C[C@H](O)CO)c2nc(Br)nc1-2	 
Nc1ncn(C[C@@H](O)CO)c2nc(Br)nc1-2	ZINC000000241785	58/44/70/169584470	QZIKZBIVOAVHHZ-SCSAIBSYSA-N	0	288.105	CB	-0.524	0	Anodyne	ref	CBAARN	Nc1ncn(C[C@@H](O)CO)c2nc(Br)nc1-2	 
CN(C=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	ZINC000000330334	30/03/29/351300329	RROCKYIJCHUZTH-UHFFFAOYSA-N	0	274.28	CB	-0.24	0	Anodyne	ref	CBAARN	CN(C=O)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	in-vitro
C=CCN(CC=C)c1c(N)c(=O)n(C)c(=O)n1C	ZINC000000337859	61/08/65/169610865	VEUOCHOHCDVFRM-UHFFFAOYSA-N	0	250.302	CB	-0.155	0	Mild	ref	CBEARN	C=CCN(CC=C)c1c(N)c(=O)n(C)c(=O)n1C	 
O=C(O)CN1C[C@@]2([N+](=O)[O-])C=CC[C@@]([N+](=O)[O-])(C1)C2	ZINC000002025053	06/81/43/304068143	VIEUWZGHQLHPEB-ZJUUUORDSA-N	0	271.229	CB	-0.232	1	Bother	mid	CBBAMN	O=C([O-])C[N@@H+]1C[C@@]2([N+](=O)[O-])C=CC[C@@]([N+](=O)[O-])(C1)C2	 
O=C(O)CN1C[C@@]2([N+](=O)[O-])C=CC[C@@]([N+](=O)[O-])(C1)C2	ZINC000002025053	06/81/40/304068140	VIEUWZGHQLHPEB-ZJUUUORDSA-N	0	271.229	CB	-0.232	1	Bother	mid	CBBAMN	O=C([O-])C[N@H+]1C[C@@]2([N+](=O)[O-])C=CC[C@@]([N+](=O)[O-])(C1)C2	 
O=C(O)CN1C[C@@]2([N+](=O)[O-])C=CC[C@@]([N+](=O)[O-])(C1)C2	ZINC000002025053	06/81/35/304068135	VIEUWZGHQLHPEB-ZJUUUORDSA-N	-1	271.229	CB	-0.232	0	Bother	ref	CBBARM	O=C([O-])CN1C[C@@]2([N+](=O)[O-])C=CC[C@@]([N+](=O)[O-])(C1)C2	 
COCCOC(=O)c1nnn(-c2nonc2N)c1C	ZINC000002025071	30/71/66/351307166	UOWYVTUFHZGHPQ-UHFFFAOYSA-N	0	268.233	CB	-0.656	0	Anodyne	ref	CBAARN	COCCOC(=O)c1nnn(-c2nonc2N)c1C	 
CCOC(=O)C(C(=O)OCC)N1C(=O)CCC1=O	ZINC000002027653	76/90/87/169769087	AELBBOBSSPLQKE-UHFFFAOYSA-N	0	257.242	CB	-0.37	0	Anodyne	ref	CBAARN	CCOC(=O)C(C(=O)OCC)N1C(=O)CCC1=O	 
COCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O	ZINC000002028052	35/47/39/292354739	GMXUANDJYZKPIU-KEPMVKOISA-N	-1	267.281	CB	-0.111	0	Anodyne	ref	CBAARM	COCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@H]3C1=O	 
COCCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	ZINC000002107306	35/49/90/292354990	GMXUANDJYZKPIU-XHSYRHOGSA-N	-1	267.281	CB	-0.111	0	Anodyne	ref	CBAARM	COCCCN1C[C@]23C=C[C@H](O2)[C@H](C(=O)[O-])[C@@H]3C1=O	 
O=C(O)CN1C[C@]2([N+](=O)[O-])C=CC[C@]([N+](=O)[O-])(C1)C2	ZINC000002381258	06/78/78/304067878	VIEUWZGHQLHPEB-VHSXEESVSA-N	0	271.229	CB	-0.232	1	Bother	mid	CBBAMN	O=C([O-])C[N@@H+]1C[C@]2([N+](=O)[O-])C=CC[C@]([N+](=O)[O-])(C1)C2	 
O=C(O)CN1C[C@]2([N+](=O)[O-])C=CC[C@]([N+](=O)[O-])(C1)C2	ZINC000002381258	06/78/76/304067876	VIEUWZGHQLHPEB-VHSXEESVSA-N	0	271.229	CB	-0.232	1	Bother	mid	CBBAMN	O=C([O-])C[N@H+]1C[C@]2([N+](=O)[O-])C=CC[C@]([N+](=O)[O-])(C1)C2	 
O=C(O)CN1C[C@]2([N+](=O)[O-])C=CC[C@]([N+](=O)[O-])(C1)C2	ZINC000002381258	06/78/72/304067872	VIEUWZGHQLHPEB-VHSXEESVSA-N	-1	271.229	CB	-0.232	0	Bother	ref	CBBARM	O=C([O-])CN1C[C@]2([N+](=O)[O-])C=CC[C@]([N+](=O)[O-])(C1)C2	 
CN(C=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O	ZINC000002577145	81/25/66/169812566	RLJDTUFUQDKHKP-UHFFFAOYSA-N	0	288.307	CB	-0.23	0	Anodyne	ref	CBAARN	CN(C=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O	in-vitro
Nc1c(NC=O)c(=O)[nH]c(=O)n1Cc1ccccc1	ZINC000002577150	31/06/95/351310695	MDGMZVVGHYWSBP-UHFFFAOYSA-N	0	260.253	CB	-0.265	0	Anodyne	ref	CBAARN	Nc1c(NC=O)c(=O)[nH]c(=O)n1Cc1ccccc1	 
COCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	ZINC000003882385	35/50/08/292355008	GMXUANDJYZKPIU-BSTOTGJRSA-N	-1	267.281	CB	-0.111	0	Anodyne	ref	CBAARM	COCCCN1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@@H]3C1=O	 
COCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O	ZINC000004064744	35/50/59/292355059	GMXUANDJYZKPIU-ORXSELOVSA-N	-1	267.281	CB	-0.111	0	Anodyne	ref	CBAARM	COCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)[O-])[C@H]3C1=O	 
O=C(O)Cc1nonc1/N=[N+](/[O-])c1nonc1CC(=O)O	ZINC000004087609	31/63/51/351316351	KRVFREAIMKBNLL-NTEUORMPSA-N	-1	298.171	CB	-0.368	0	Clean	ref	CBCARM	O=C([O-])Cc1nonc1[N+](=O)N=c1[nH]onc1CC(=O)[O-]	 
O=C(O)[C@@H]1CC(=O)N(CCCN2CCOCC2)C1	ZINC000004992691	05/10/79/170051079	JKSUFEIQXUHPSY-SNVBAGLBSA-N	0	256.302	CB	-0.358	1	Anodyne	mid	CBAAMN	O=C([O-])[C@@H]1CC(=O)N(CCC[NH+]2CCOCC2)C1	 
O=C(O)[C@@H]1CC(=O)N(CCCN2CCOCC2)C1	ZINC000004992691	05/10/78/170051078	JKSUFEIQXUHPSY-SNVBAGLBSA-N	-1	256.302	CB	-0.358	0	Anodyne	ref	CBAARM	O=C([O-])[C@@H]1CC(=O)N(CCCN2CCOCC2)C1	 
O=C(O)[C@H]1CC(=O)N(CCCN2CCOCC2)C1	ZINC000004992692	05/13/20/170051320	JKSUFEIQXUHPSY-JTQLQIEISA-N	0	256.302	CB	-0.358	1	Anodyne	mid	CBAAMN	O=C([O-])[C@H]1CC(=O)N(CCC[NH+]2CCOCC2)C1	 
O=C(O)[C@H]1CC(=O)N(CCCN2CCOCC2)C1	ZINC000004992692	05/13/19/170051319	JKSUFEIQXUHPSY-JTQLQIEISA-N	-1	256.302	CB	-0.358	0	Anodyne	ref	CBAARM	O=C([O-])[C@H]1CC(=O)N(CCCN2CCOCC2)C1	 
O=S(=O)(O)c1cncc(S(=O)(=O)O)c1O	ZINC000008672987	76/87/74/304768774	XPXUAXAGFQITLV-UHFFFAOYSA-N	-2	255.229	CB	-0.719	0	Anodyne	ref	CBAARL	O=S(=O)([O-])c1cncc(S(=O)(=O)[O-])c1O	 
COCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O	ZINC000012404583	35/50/22/292355022	GMXUANDJYZKPIU-VWMGYNLJSA-N	-1	267.281	CB	-0.111	0	Anodyne	ref	CBAARM	COCCCN1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)[O-])[C@@H]3C1=O	 
O=C(O)C[C@@H](NC=C1C(=O)CCCC1=O)C(=O)O	ZINC000019639046	35/05/43/351350543	MVCZOJHWMPOIJG-SSDOTTSWSA-N	-2	255.226	CB	-0.29	0	Mild	ref	CBEARL	O=C([O-])C[C@@H](NC=C1C(=O)CCCC1=O)C(=O)[O-]	 
O=C(O)C[C@H](NC=C1C(=O)CCCC1=O)C(=O)O	ZINC000019639050	35/04/99/351350499	MVCZOJHWMPOIJG-ZETCQYMHSA-N	-2	255.226	CB	-0.29	0	Mild	ref	CBEARL	O=C([O-])C[C@H](NC=C1C(=O)CCCC1=O)C(=O)[O-]	 
CCOC(=O)C1=C(N)[C@@H](OC=O)NC(Cl)=C1C#N	ZINC000019908325	26/36/04/264263604	MPHVUTDUIBUXHN-SECBINFHSA-N	0	271.66	CB	-0.161	0	Reactive	ref	CBGARN	CCOC(=O)C1=C(N)[C@@H](OC=O)NC(Cl)=C1C#N	 
CCOC(=O)C1=C(N)[C@H](OC=O)NC(Cl)=C1C#N	ZINC000019908327	26/29/40/264262940	MPHVUTDUIBUXHN-VIFPVBQESA-N	0	271.66	CB	-0.161	0	Reactive	ref	CBGARN	CCOC(=O)C1=C(N)[C@H](OC=O)NC(Cl)=C1C#N	 
COC(=O)[C@@H]1C(=O)/C(=C/NCCO)C(=O)CC1(C)C	ZINC000100281846	78/09/79/351780979	XAQTWBBODTXFQF-JARNTUPDSA-N	0	269.297	CB	-0.191	1	Mild	mid	CBEAMN	COC(=O)C1=C(O)C(=CNCCO)C(=O)CC1(C)C	 
COC(=O)[C@@H]1C(=O)/C(=C/NCCO)C(=O)CC1(C)C	ZINC000100281846	78/09/77/351780977	XAQTWBBODTXFQF-JARNTUPDSA-N	0	269.297	CB	-0.191	0	Mild	ref	CBEARN	COC(=O)[C@@H]1C(=O)C(=CNCCO)C(=O)CC1(C)C	 
COC(=O)[C@H]1C(=O)/C(=C/NCCO)C(=O)CC1(C)C	ZINC000100281850	78/07/13/351780713	XAQTWBBODTXFQF-QROSGCPLSA-N	0	269.297	CB	-0.191	1	Mild	mid	CBEAMN	COC(=O)C1=C(O)C(=CNCCO)C(=O)CC1(C)C	 
COC(=O)[C@H]1C(=O)/C(=C/NCCO)C(=O)CC1(C)C	ZINC000100281850	78/07/04/351780704	XAQTWBBODTXFQF-QROSGCPLSA-N	0	269.297	CB	-0.191	0	Mild	ref	CBEARN	COC(=O)[C@H]1C(=O)C(=CNCCO)C(=O)CC1(C)C	 
O=C(O)Cc1nonc1/N=[N+](/O)c1nonc1CC(=O)O	ZINC000225408446	24/84/20/352248420	JCFOSINMUDJLNT-UHFFFAOYSA-O	-2	299.179	CB	-0.476	3	Clean	high	CBCAHL	O=C([O-])Cc1nonc1[N-][N+](=O)c1nonc1CC(=O)[O-]	 
O=C(O)Cc1nonc1/N=[N+](/O)c1nonc1CC(=O)O	ZINC000225408446	24/84/16/352248416	JCFOSINMUDJLNT-UHFFFAOYSA-O	-1	299.179	CB	-0.476	0	Clean	ref	CBCARM	O=C([O-])Cc1nonc1N[N+](=O)c1nonc1CC(=O)[O-]	 
CCOC(CN/C(C)=C(/C#N)C(=O)NC(N)=O)OCC	ZINC000239563035	26/57/51/264265751	QKZVGOGDQGQICE-UHFFFAOYSA-N	0	284.316	CB	-0.032	0	Reactive	ref	CBGARN	CCOC(CNC(C)=C(C#N)C(=O)NC(N)=O)OCC	 
CCOC(CN/C(C)=C(/C#N)C(=O)NC(N)=O)OCC	ZINC000252497624	26/61/95/264266195	QKZVGOGDQGQICE-HJWRWDBZSA-N	0	284.316	CB	-0.032	0	Reactive	ref	CBGARN	CCOC(CNC(C)=C(C#N)C(=O)NC(N)=O)OCC