CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2	ZINC000000001464	30/40/68/276304068	OFBIFZUFASYYRE-UHFFFAOYSA-N	0	303.293	DD	1.774	0	Anodyne	ref	DDAARN	CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2	fda
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
Cc1ccc(S(=O)(=O)/N=C(\O)NN2CCCCCC2)cc1	ZINC000000057512	61/75/56/406617556	OUDSBRTVNLOZBN-UHFFFAOYSA-N	0	311.407	DD	1.978	2	Mild	low	DDEALN	Cc1ccc(S(=O)(=O)N=C(O)NN2CCCCCC2)cc1	fda
Cc1ccc(S(=O)(=O)/N=C(\O)NN2CCCCCC2)cc1	ZINC000000057512	61/75/52/406617552	OUDSBRTVNLOZBN-UHFFFAOYSA-N	-1	311.407	DD	1.978	1	Mild	mid	DDEAMM	Cc1ccc(S(=O)(=O)N=C([O-])NN2CCCCCC2)cc1	fda
Cc1ccc(S(=O)(=O)/N=C(\O)NN2CCCCCC2)cc1	ZINC000000057512	61/75/48/406617548	OUDSBRTVNLOZBN-UHFFFAOYSA-N	-1	311.407	DD	1.978	1	Mild	mid	DDEAMM	Cc1ccc(S(=O)(=O)[N-]C(=O)NN2CCCCCC2)cc1	fda
Cc1ccc(S(=O)(=O)/N=C(\O)NN2CCCCCC2)cc1	ZINC000000057512	61/75/44/406617544	OUDSBRTVNLOZBN-UHFFFAOYSA-N	-1	311.407	DD	1.978	0	Mild	ref	DDEARM	Cc1ccc(S(=O)([O-])=NC(=O)NN2CCCCCC2)cc1	fda
O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O	ZINC000000105076	69/46/50/180694650	CXQWRCVTCMQVQX-GJZGRUSLSA-N	-1	304.254	DD	1.186	1	Clean	mid	DDCAMM	O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O	in-vitro biogenic
O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O	ZINC000000105076	69/46/48/180694648	CXQWRCVTCMQVQX-GJZGRUSLSA-N	0	304.254	DD	1.186	0	Clean	ref	DDCARN	O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@H]1O	in-vitro biogenic
O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O	ZINC000000105082	62/07/43/406620743	CXQWRCVTCMQVQX-CABCVRRESA-N	-1	304.254	DD	1.186	1	Clean	mid	DDCAMM	O=C1c2c(O)cc([O-])cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O	in-vitro biogenic
O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O	ZINC000000105082	62/07/37/406620737	CXQWRCVTCMQVQX-CABCVRRESA-N	0	304.254	DD	1.186	0	Clean	ref	DDCARN	O=C1c2c(O)cc(O)cc2O[C@@H](c2ccc(O)c(O)c2)[C@@H]1O	in-vitro biogenic
O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O	ZINC000000105086	01/38/32/285013832	CXQWRCVTCMQVQX-HUUCEWRRSA-N	-1	304.254	DD	1.186	1	Clean	mid	DDCAMM	O=C1c2c(O)cc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O	investigational biogenic
O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O	ZINC000000105086	01/38/17/285013817	CXQWRCVTCMQVQX-HUUCEWRRSA-N	0	304.254	DD	1.186	0	Clean	ref	DDCARN	O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@@H]1O	investigational biogenic
Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2	ZINC000000155803	62/68/02/406626802	WZUVPPKBWHMQCE-CZUORRHYSA-N	0	302.282	DD	1.32	0	Clean	ref	DDCARN	Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2	in-vitro biogenic
Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2	ZINC000000155804	59/22/23/296592223	WZUVPPKBWHMQCE-CJNGLKHVSA-N	0	302.282	DD	1.32	0	Clean	ref	DDCARN	Oc1cc2c(cc1O)[C@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2	in-vitro biogenic
Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2	ZINC000000155806	45/29/96/280452996	WZUVPPKBWHMQCE-XJKSGUPXSA-N	0	302.282	DD	1.32	0	Clean	ref	DDCARN	Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@]1(O)C2	in-vitro biogenic
Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2	ZINC000000155807	62/73/18/406627318	WZUVPPKBWHMQCE-BBRMVZONSA-N	0	302.282	DD	1.32	0	Clean	ref	DDCARN	Oc1cc2c(cc1O)[C@@H]1c3ccc(O)c(O)c3OC[C@@]1(O)C2	in-vitro biogenic
Cc1ccc(S(=O)(=O)/N=C(\O)NN2C[C@H]3CCC[C@@H]3C2)cc1	ZINC000000523925	65/29/76/406652976	BOVGTQGAOIONJV-CHWSQXEVSA-N	0	323.418	DD	1.834	2	Mild	low	DDEALN	Cc1ccc(S(=O)(=O)N=C(O)NN2C[C@H]3CCC[C@@H]3C2)cc1	world
Cc1ccc(S(=O)(=O)/N=C(\O)NN2C[C@H]3CCC[C@@H]3C2)cc1	ZINC000000523925	65/29/72/406652972	BOVGTQGAOIONJV-CHWSQXEVSA-N	-1	323.418	DD	1.834	1	Mild	mid	DDEAMM	Cc1ccc(S(=O)(=O)N=C([O-])NN2C[C@H]3CCC[C@@H]3C2)cc1	world
Cc1ccc(S(=O)(=O)/N=C(\O)NN2C[C@H]3CCC[C@@H]3C2)cc1	ZINC000000523925	65/29/64/406652964	BOVGTQGAOIONJV-CHWSQXEVSA-N	-1	323.418	DD	1.834	1	Mild	mid	DDEAMM	Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@H]3CCC[C@@H]3C2)cc1	world
Cc1ccc(S(=O)(=O)/N=C(\O)NN2C[C@H]3CCC[C@@H]3C2)cc1	ZINC000000523925	65/29/57/406652957	BOVGTQGAOIONJV-CHWSQXEVSA-N	-1	323.418	DD	1.834	0	Mild	ref	DDEARM	Cc1ccc(S(=O)([O-])=NC(=O)NN2C[C@H]3CCC[C@@H]3C2)cc1	world
Cc1ccc(S(=O)(=O)/N=C(\O)NN2C[C@@H]3CCC[C@H]3C2)cc1	ZINC000000523926	48/39/27/525483927	BOVGTQGAOIONJV-STQMWFEESA-N	0	323.418	DD	1.834	2	Mild	low	DDEALN	Cc1ccc(S(=O)(=O)N=C(O)NN2C[C@@H]3CCC[C@H]3C2)cc1	world
Cc1ccc(S(=O)(=O)/N=C(\O)NN2C[C@@H]3CCC[C@H]3C2)cc1	ZINC000000523926	48/39/19/525483919	BOVGTQGAOIONJV-STQMWFEESA-N	-1	323.418	DD	1.834	1	Mild	mid	DDEAMM	Cc1ccc(S(=O)(=O)N=C([O-])NN2C[C@@H]3CCC[C@H]3C2)cc1	world
Cc1ccc(S(=O)(=O)/N=C(\O)NN2C[C@@H]3CCC[C@H]3C2)cc1	ZINC000000523926	48/39/12/525483912	BOVGTQGAOIONJV-STQMWFEESA-N	-1	323.418	DD	1.834	1	Mild	mid	DDEAMM	Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@@H]3CCC[C@H]3C2)cc1	world
Cc1ccc(S(=O)(=O)/N=C(\O)NN2C[C@@H]3CCC[C@H]3C2)cc1	ZINC000000523926	48/39/00/525483900	BOVGTQGAOIONJV-STQMWFEESA-N	-1	323.418	DD	1.834	0	Mild	ref	DDEARM	Cc1ccc(S(=O)([O-])=NC(=O)NN2C[C@@H]3CCC[C@H]3C2)cc1	world
CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	ZINC000001530728	67/12/54/406671254	VMXUWOKSQNHOCA-UKTHLTGXSA-N	0	314.411	DD	1.459	1	Bother	mid	DDBAMN	CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	fda
CN/C(=C\[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	ZINC000001530728	67/12/40/406671240	VMXUWOKSQNHOCA-UKTHLTGXSA-N	1	314.411	DD	1.459	0	Bother	ref	DDBARO	CNC(=C[N+](=O)[O-])NCCSCc1ccc(C[NH+](C)C)o1	fda
CN/C(=C/[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	ZINC000001530729	67/29/23/406672923	VMXUWOKSQNHOCA-LCYFTJDESA-N	0	314.411	DD	1.459	1	Bother	mid	DDBAMN	CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	in-man
CN/C(=C/[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1	ZINC000001530729	67/29/16/406672916	VMXUWOKSQNHOCA-LCYFTJDESA-N	1	314.411	DD	1.459	0	Bother	ref	DDBARO	CNC(=C[N+](=O)[O-])NCCSCc1ccc(C[NH+](C)C)o1	in-man
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O	ZINC000001690324	67/52/08/406675208	CXVGEDCSTKKODG-UHFFFAOYSA-N	-1	308.311	DD	1.879	2	Anodyne	low	DDAALM	COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)[O-]	in-man
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O	ZINC000001690324	67/51/97/406675197	CXVGEDCSTKKODG-UHFFFAOYSA-N	-1	308.311	DD	1.879	0	Anodyne	ref	DDAARM	COc1cc([O-])c(C(=O)c2ccccc2)cc1S(=O)(=O)[O-]	in-man
C=CCN1CCC[C@H]1CNC(=O)c1cc2[nH]nnc2cc1OC	ZINC000002001364	68/03/88/406680388	KSEYRUGYKHXGFW-NSHDSACASA-N	0	315.377	DD	1.347	1	Mild	mid	DDEAMN	C=CCN1CCC[C@H]1CNC(=O)c1cc2n[nH]nc2cc1OC	world
C=CCN1CCC[C@H]1CNC(=O)c1cc2[nH]nnc2cc1OC	ZINC000002001364	68/03/81/406680381	KSEYRUGYKHXGFW-NSHDSACASA-N	1	315.377	DD	1.347	1	Mild	mid	DDEAMO	C=CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc2n[nH]nc2cc1OC	world
C=CCN1CCC[C@H]1CNC(=O)c1cc2[nH]nnc2cc1OC	ZINC000002001364	68/03/66/406680366	KSEYRUGYKHXGFW-NSHDSACASA-N	1	315.377	DD	1.347	0	Mild	ref	DDEARO	C=CC[N@H+]1CCC[C@H]1CNC(=O)c1cc2n[nH]nc2cc1OC	world
C=CCN1CCC[C@@H]1CNC(=O)c1cc2[nH]nnc2cc1OC	ZINC000002001365	68/20/04/406682004	KSEYRUGYKHXGFW-LLVKDONJSA-N	0	315.377	DD	1.347	1	Mild	mid	DDEAMN	C=CCN1CCC[C@@H]1CNC(=O)c1cc2n[nH]nc2cc1OC	world
C=CCN1CCC[C@@H]1CNC(=O)c1cc2[nH]nnc2cc1OC	ZINC000002001365	68/19/99/406681999	KSEYRUGYKHXGFW-LLVKDONJSA-N	1	315.377	DD	1.347	1	Mild	mid	DDEAMO	C=CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc2n[nH]nc2cc1OC	world
C=CCN1CCC[C@@H]1CNC(=O)c1cc2[nH]nnc2cc1OC	ZINC000002001365	68/19/92/406681992	KSEYRUGYKHXGFW-LLVKDONJSA-N	1	315.377	DD	1.347	0	Mild	ref	DDEARO	C=CC[N@H+]1CCC[C@@H]1CNC(=O)c1cc2n[nH]nc2cc1OC	world
CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1	ZINC000002002226	90/54/04/180905404	YKGYIDJEEQRWQH-UHFFFAOYSA-N	1	321.377	DD	1.812	0	Anodyne	ref	DDAARO	CCOC(=O)c1ccc(OC(=O)CCCCCNC(N)=[NH2+])cc1	investigational
O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1	ZINC000002568036	69/05/44/406690544	OZOMQRBLCMDCEG-VIZOYTHASA-N	-1	314.257	DD	1.74	3	Mild	high	DDEAHM	O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1	fda
O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1	ZINC000002568036	69/05/38/406690538	OZOMQRBLCMDCEG-VIZOYTHASA-N	0	314.257	DD	1.74	0	Mild	ref	DDEARN	O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1	fda
C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000003779726	04/49/94/181044994	XAGMUUZPGZWTRP-ZETCQYMHSA-N	-1	318.304	DD	1.74	3	Anodyne	high	DDAAHM	C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	world
C[C@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000003779726	04/49/90/181044990	XAGMUUZPGZWTRP-ZETCQYMHSA-N	0	318.304	DD	1.74	0	Anodyne	ref	DDAARN	C[C@H]1COc2c(C3([NH3+])CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	world
NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1	ZINC000003818556	04/69/92/181046992	ARJCBSRIPGJMAD-LLVKDONJSA-N	-1	324.381	DD	1.898	3	Mild	high	DDEAHM	NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)N[O-])n1	in-vivo
NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1	ZINC000003818556	04/69/89/181046989	ARJCBSRIPGJMAD-LLVKDONJSA-N	0	324.381	DD	1.898	0	Mild	ref	DDEARN	NC(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1	in-vivo
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12	ZINC000003818808	04/69/63/181046963	UJLAWZDWDVHWOW-YPMHNXCESA-N	1	312.377	DD	1.545	1	Mild	mid	DDEAMO	C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1[nH+]cnc2[nH]ccc12	fda
C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12	ZINC000003818808	04/69/61/181046961	UJLAWZDWDVHWOW-YPMHNXCESA-N	0	312.377	DD	1.545	0	Mild	ref	DDEARN	C[C@@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12	fda
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12	ZINC000003869685	05/10/96/181051096	REFJWTPEDVJJIY-UHFFFAOYSA-N	-1	302.238	DD	1.988	0	Clean	ref	DDCARM	O=C1C=C([O-])C=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C12	world endogenous aggregator
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23	ZINC000003872446	71/95/50/406719550	AFSDNFLWKVMVRB-UHFFFAOYSA-N	-2	302.194	DD	1.313	0	Clean	ref	DDCARL	O=c1oc2c(O)c([O-])cc3c(=O)oc4c(O)c([O-])cc1c4c23	world metabolite
O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	ZINC000003874317	72/11/80/406721180	IKMDFBPHZNJCSN-UHFFFAOYSA-N	-1	318.237	DD	1.694	0	Clean	ref	DDCARM	O=C1C=C([O-])C=C2OC(c3cc(O)c(O)c(O)c3)C(=O)C(O)=C12	in-man aggregator metabolite
CCOC(=O)C1=C[C@H](OC(CC)CC)[C@@H](NC(C)=O)[C@@H](N)C1	ZINC000003874569	71/91/98/406719198	VSZGPKBBMSAYNT-KKUMJFAQSA-N	1	312.41	DD	1.285	0	Anodyne	ref	DDAARO	CCOC(=O)C1=C[C@H](OC(CC)CC)[C@@H](NC(C)=O)[C@@H]([NH3+])C1	 
CCOC(=O)C1=C[C@H](OC(CC)CC)[C@@H](NC(C)=O)[C@H](N)C1	ZINC000003874571	05/08/96/181050896	VSZGPKBBMSAYNT-ILXRZTDVSA-N	1	312.41	DD	1.285	0	Anodyne	ref	DDAARO	CCOC(=O)C1=C[C@H](OC(CC)CC)[C@@H](NC(C)=O)[C@H]([NH3+])C1	in-vitro
O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12	ZINC000003881558	05/24/38/181052438	YXOLAZRVSSWPPT-UHFFFAOYSA-N	-1	302.238	DD	1.988	0	Anodyne	ref	DDAARM	O=C1C=C([O-])C=C2OC(c3ccc(O)cc3O)C(=O)C(O)=C12	in-man endogenous
CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1	ZINC000003929508	05/80/62/181058062	VSZGPKBBMSAYNT-RRFJBIMHSA-N	1	312.41	DD	1.285	0	Anodyne	ref	DDAARO	CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1	fda
COc1c2c(cc3oc(CO)cc(=O)c13)O[C@H](C(C)(C)O)C2	ZINC000004097841	07/24/24/181072424	ATDBDSBKYKMRGZ-ZDUSSCGKSA-N	0	306.314	DD	1.368	0	Anodyne	ref	DDAARN	COc1c2c(cc3oc(CO)cc(=O)c13)O[C@H](C(C)(C)O)C2	in-vitro biogenic
CCN(CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1	ZINC000004194761	08/41/67/181084167	KHYPYQZQJSBPIX-UHFFFAOYSA-N	1	313.423	DD	1.13	0	Anodyne	ref	DDAARO	CC[NH+](CC)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1	in-man
C[C@@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000004637511	16/80/09/297168009	XAGMUUZPGZWTRP-SSDOTTSWSA-N	-1	318.304	DD	1.74	3	Anodyne	high	DDAAHM	C[C@@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	in-vitro
C[C@@H]1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23	ZINC000004637511	16/79/95/297167995	XAGMUUZPGZWTRP-SSDOTTSWSA-N	0	318.304	DD	1.74	0	Anodyne	ref	DDAARN	C[C@@H]1COc2c(C3([NH3+])CC3)c(F)cc3c(=O)c(C(=O)[O-])cn1c23	in-vitro
COc1ccc2c(C)nc(Nc3nc(=O)c(C)c(C)[nH]3)nc2c1	ZINC000008838164	41/32/21/418413221	QQJIYKXTEMDJFM-UHFFFAOYSA-N	-1	311.345	DD	2.391	1	Anodyne	mid	DDAAMM	COc1ccc2c(C)nc(Nc3nc(C)c(C)c(=O)[n-]3)nc2c1	in-vitro
COc1ccc2c(C)nc(Nc3nc(=O)c(C)c(C)[nH]3)nc2c1	ZINC000008838164	41/32/20/418413220	QQJIYKXTEMDJFM-UHFFFAOYSA-N	0	311.345	DD	2.391	0	Anodyne	ref	DDAARN	COc1ccc2c(C)nc(Nc3nc(C)c(C)c(=O)[nH]3)nc2c1	in-vitro
CCOC(=O)C1=C[C@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H](N)C1	ZINC000011592802	82/89/90/406828990	VSZGPKBBMSAYNT-SOUVJXGZSA-N	1	312.41	DD	1.285	0	Anodyne	ref	DDAARO	CCOC(=O)C1=C[C@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1	in-vitro
Cc1ccc(S(=O)(=O)NC(=O)NN2C[C@H]3CCC[C@H]3C2)cc1	ZINC000012461841	84/59/33/406845933	BOVGTQGAOIONJV-BETUJISGSA-N	-1	323.418	DD	1.63	0	Anodyne	ref	DDAARM	Cc1ccc(S(=O)(=O)[N-]C(=O)NN2C[C@H]3CCC[C@H]3C2)cc1	world
CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1	ZINC000012502280	84/67/94/406846794	MXWDSZWTBOCWBK-UHFFFAOYSA-N	-1	307.394	DD	1.938	3	Mild	high	DDEAHM	CN(C)c1ccc(C(=O)NCCCCCCC(=O)N[O-])cc1	in-vivo
CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1	ZINC000012502280	84/67/91/406846791	MXWDSZWTBOCWBK-UHFFFAOYSA-N	0	307.394	DD	1.938	0	Mild	ref	DDEARN	CN(C)c1ccc(C(=O)NCCCCCCC(=O)NO)cc1	in-vivo
CCCCC/N=C(\N)NN/C=C1\C=Nc2ccc(CO)cc21	ZINC000012503245	91/71/17/519917117	URPUECXJHQGUDU-JLHYYAGUSA-N	0	301.394	DD	1.835	3	Mild	high	DDEBHN	CCCCCNC(N)=NNC=C1C=Nc2ccc(CO)cc21	aggregator investigational
CCCCC/N=C(\N)NN/C=C1\C=Nc2ccc(CO)cc21	ZINC000012503245	91/71/10/519917110	URPUECXJHQGUDU-JLHYYAGUSA-N	1	301.394	DD	1.835	0	Mild	ref	DDEBRO	CCCCCNC(N)=[NH+]NC=C1C=Nc2ccc(CO)cc21	aggregator investigational
O=C(O)C1=C/C(=N\Nc2ccc(O)c(C(=O)O)c2)C=CC1=O	ZINC000012503280	34/76/75/526347675	ULGVHUUBIHTFAM-PXNMLYILSA-N	-2	302.242	DD	1.008	0	Mild	ref	DDEBRL	O=C([O-])C1=CC(=NNc2ccc(O)c(C(=O)[O-])c2)C=CC1=O	in-vitro
C[C@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12	ZINC000013974878	86/89/04/406868904	UJLAWZDWDVHWOW-AAEUAGOBSA-N	1	312.377	DD	1.545	1	Mild	mid	DDEAMO	C[C@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1[nH+]cnc2[nH]ccc12	in-vitro
C[C@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12	ZINC000013974878	86/88/95/406868895	UJLAWZDWDVHWOW-AAEUAGOBSA-N	0	312.377	DD	1.545	0	Mild	ref	DDEARN	C[C@H]1CCN(C(=O)CC#N)C[C@@H]1N(C)c1ncnc2[nH]ccc12	in-vitro
C[C@@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12	ZINC000013974879	86/90/73/406869073	UJLAWZDWDVHWOW-DGCLKSJQSA-N	1	312.377	DD	1.545	1	Mild	mid	DDEAMO	C[C@@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1[nH+]cnc2[nH]ccc12	in-vitro
C[C@@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12	ZINC000013974879	86/90/71/406869071	UJLAWZDWDVHWOW-DGCLKSJQSA-N	0	312.377	DD	1.545	0	Mild	ref	DDEARN	C[C@@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12	in-vitro
C[C@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12	ZINC000013974880	26/28/51/257262851	UJLAWZDWDVHWOW-WCQYABFASA-N	1	312.377	DD	1.545	1	Mild	mid	DDEAMO	C[C@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1[nH+]cnc2[nH]ccc12	in-vitro
C[C@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12	ZINC000013974880	26/28/48/257262848	UJLAWZDWDVHWOW-WCQYABFASA-N	0	312.377	DD	1.545	0	Mild	ref	DDEARN	C[C@H]1CCN(C(=O)CC#N)C[C@H]1N(C)c1ncnc2[nH]ccc12	in-vitro
COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4	ZINC000019795979	88/65/42/406886542	YMNCVRSYJBNGLD-KURKYZTESA-N	1	315.369	DD	1.794	1	Anodyne	mid	DDAAMO	COC1=C[C@]23CCC[N@H+]2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4	in-vitro biogenic
COC1=C[C@]23CCCN2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4	ZINC000019795979	88/65/36/406886536	YMNCVRSYJBNGLD-KURKYZTESA-N	1	315.369	DD	1.794	0	Anodyne	ref	DDAARO	COC1=C[C@]23CCC[N@@H+]2CCc2cc4c(cc2[C@@H]3[C@@H]1O)OCO4	in-vitro biogenic
CCN(CC)C(=O)/C(C#N)=C\c1cc(O)c(O)c([N+](=O)[O-])c1	ZINC000035342784	25/42/52/264254252	JRURYQJSLYLRLN-YHYXMXQVSA-N	0	305.29	DD	1.781	2	Reactive	low	DDGALN	CCN(CC)C(=O)/C(C#N)=C\c1cc(O)c(O)c([N+](=O)[O-])c1	in-vitro
CCN(CC)C(=O)/C(C#N)=C\c1cc(O)c(O)c([N+](=O)[O-])c1	ZINC000035342784	25/42/41/264254241	JRURYQJSLYLRLN-YHYXMXQVSA-N	-1	305.29	DD	1.781	0	Reactive	ref	DDGARM	CCN(CC)C(=O)/C(C#N)=C\c1cc(O)c([O-])c([N+](=O)[O-])c1	in-vitro
CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1	ZINC000035342787	25/42/73/264254273	JRURYQJSLYLRLN-BJMVGYQFSA-N	0	305.29	DD	1.781	2	Reactive	low	DDGALN	CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1	fda
CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1	ZINC000035342787	25/42/71/264254271	JRURYQJSLYLRLN-BJMVGYQFSA-N	-1	305.29	DD	1.781	0	Reactive	ref	DDGARM	CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c([O-])c([N+](=O)[O-])c1	fda
NC(=O)c1noc([C@@H](CCCC2CCCCC2)CC(=O)NO)n1	ZINC000040933420	14/89/94/183148994	ARJCBSRIPGJMAD-NSHDSACASA-N	-1	324.381	DD	1.898	3	Mild	high	DDEBHM	NC(=O)c1noc([C@@H](CCCC2CCCCC2)CC(=O)N[O-])n1	in-vitro
NC(=O)c1noc([C@@H](CCCC2CCCCC2)CC(=O)NO)n1	ZINC000040933420	14/89/92/183148992	ARJCBSRIPGJMAD-NSHDSACASA-N	0	324.381	DD	1.898	0	Mild	ref	DDEBRN	NC(=O)c1noc([C@@H](CCCC2CCCCC2)CC(=O)NO)n1	in-vitro
CCOC(=O)C1=C[C@H](OC(CC)CC)[C@H](NC(C)=O)[C@H](N)C1	ZINC000065748307	96/14/19/352961419	VSZGPKBBMSAYNT-QLFBSQMISA-N	1	312.41	DD	1.285	0	Anodyne	ref	DDAARO	CCOC(=O)C1=C[C@H](OC(CC)CC)[C@H](NC(C)=O)[C@H]([NH3+])C1	in-vitro
COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)c(OC)cc1O	ZINC000095933318	21/52/64/407215264	RTKRVOHOLOYYHW-UHFFFAOYSA-O	1	310.37	DD	1.672	0	Bother	ref	DDBARO	COc1cc(/C=C/C(=O)OCC[N+](C)(C)C)c(OC)cc1O	 
O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	ZINC000100018343	30/69/92/407306992	CXQWRCVTCMQVQX-LSDHHAIUSA-N	-1	304.254	DD	1.186	1	Clean	mid	DDCAMM	O=C1c2c(O)cc([O-])cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	investigational biogenic
O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	ZINC000100018343	30/69/90/407306990	CXQWRCVTCMQVQX-LSDHHAIUSA-N	0	304.254	DD	1.186	0	Clean	ref	DDCARN	O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O	investigational biogenic
C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	ZINC000100047524	79/34/13/193793413	LZCOQTDXKCNBEE-IKIFYQGPSA-N	1	318.393	DD	1.063	0	Bother	ref	DDBARO	C[N+]1(C)[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21	in-vitro
COc1c/c(=C2\C=c3ccccc3=N2)[nH]/c1=C/c1[nH]c(C)cc1C	ZINC000101210251	92/27/81/353922781	CVCLJVVBHYOXDC-PRUPWKLTSA-N	1	317.392	DD	1.019	0	Anodyne	ref	DDABRO	COc1c/c(=C2\C=c3ccccc3=[NH+]2)[nH]/c1=C/c1[nH]c(C)cc1C	in-vitro
O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1	ZINC000143186542	03/33/48/186033348	RFAZNTABYJYOAR-UHFFFAOYSA-N	0	314.341	DD	1.374	0	Mild	ref	DDEARN	O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1	in-vitro
O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(O)=N1	ZINC000252679615	24/85/45/222248545	OZOMQRBLCMDCEG-UHFFFAOYSA-N	-1	314.257	DD	1.945	3	Mild	high	DDEAHM	O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1	fda
O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(O)=N1	ZINC000252679615	24/85/42/222248542	OZOMQRBLCMDCEG-UHFFFAOYSA-N	0	314.257	DD	1.945	0	Mild	ref	DDEARN	O=C1CN(N=Cc2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)N1	fda