O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@H]1O)[C@H]23)OCO5	ZINC000000000024	30/91/59/285309159	XGVJWXAYKUHDOO-MEYUZBJRSA-N	0	287.315	CC	0.749	1	Anodyne	mid	CCAAMN	O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@H]1O)[C@H]23)OCO5	 
O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@H]1O)[C@H]23)OCO5	ZINC000000000024	30/91/58/285309158	XGVJWXAYKUHDOO-MEYUZBJRSA-N	1	287.315	CC	0.749	1	Anodyne	mid	CCAAMO	O[C@@H]1C=C2CC[N@H+]3Cc4cc5c(cc4[C@H]([C@H]1O)[C@H]23)OCO5	 
O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@H]1O)[C@H]23)OCO5	ZINC000000000024	30/91/54/285309154	XGVJWXAYKUHDOO-MEYUZBJRSA-N	1	287.315	CC	0.749	0	Anodyne	ref	CCAARO	O[C@@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@H]([C@H]1O)[C@H]23)OCO5	 
COc1ccc(C[C@H]2NC[C@H](O)[C@H]2OC(C)=O)cc1	ZINC000000000954	93/65/91/347936591	YKJYKKNCCRKFSL-RDBSUJKOSA-N	1	265.309	CC	0.502	0	Anodyne	ref	CCAARO	COc1ccc(C[C@H]2[NH2+]C[C@H](O)[C@H]2OC(C)=O)cc1	in-vivo
Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2	ZINC000000001718	75/23/99/388752399	FNQQBFNIYODEMB-UHFFFAOYSA-N	0	275.351	CC	0.362	0	Anodyne	ref	CCAARN	Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2	world
COc1nccnc1NS(=O)(=O)c1ccc(N)cc1	ZINC000000002097	93/63/72/347936372	KXRZBTAEDBELFD-UHFFFAOYSA-N	0	280.309	CC	0.868	2	Anodyne	low	CCAALN	COc1nccnc1NS(=O)(=O)c1ccc(N)cc1	world
COc1nccnc1NS(=O)(=O)c1ccc(N)cc1	ZINC000000002097	93/63/67/347936367	KXRZBTAEDBELFD-UHFFFAOYSA-N	-1	280.309	CC	0.868	0	Anodyne	ref	CCAARM	COc1nccnc1[N-]S(=O)(=O)c1ccc(N)cc1	world
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
CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3	ZINC000000032350	75/25/26/288752526	VDUWPHTZYNWKRN-UHFFFAOYSA-N	-1	262.221	CC	0.843	0	Anodyne	ref	CCAARM	CCn1nc(C(=O)[O-])c(=O)c2cc3c(cc21)OCO3	world
COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1	ZINC000000049137	93/74/24/347937424	WMPXPUYPYQKQCX-UHFFFAOYSA-N	0	280.309	CC	0.868	1	Anodyne	mid	CCAAMN	COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1	in-man
COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1	ZINC000000049137	93/74/19/347937419	WMPXPUYPYQKQCX-UHFFFAOYSA-N	-1	280.309	CC	0.868	0	Anodyne	ref	CCAARM	COc1cc([N-]S(=O)(=O)c2ccc(N)cc2)ncn1	in-man
COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1	ZINC000000049141	93/72/01/347937201	VLYWMPOKSSWJAL-UHFFFAOYSA-N	0	280.309	CC	0.868	1	Anodyne	mid	CCAAMN	COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1	in-man
COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1	ZINC000000049141	93/72/00/347937200	VLYWMPOKSSWJAL-UHFFFAOYSA-N	-1	280.309	CC	0.868	0	Anodyne	ref	CCAARM	COc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)nn1	in-man
COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1	ZINC000000049142	93/71/96/347937196	GPTONYMQFTZPKC-UHFFFAOYSA-N	0	280.309	CC	0.868	1	Anodyne	mid	CCAAMN	COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1	in-man
COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1	ZINC000000049142	93/71/95/347937195	GPTONYMQFTZPKC-UHFFFAOYSA-N	-1	280.309	CC	0.868	0	Anodyne	ref	CCAARM	COc1cnc([N-]S(=O)(=O)c2ccc(N)cc2)nc1	in-man
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	ZINC000000049153	51/74/07/169517407	JZRWCGZRTZMZEH-UHFFFAOYSA-N	1	265.362	CC	0.608	0	Anodyne	ref	CCAARO	Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1	fda endogenous
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
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000000121458	62/31/90/411623190	JNMRHUJNCSQMMB-UHFFFAOYSA-N	0	255.324	CC	1.526	1	Anodyne	mid	CCAAMN	Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	world
Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000000121458	62/31/78/411623178	JNMRHUJNCSQMMB-UHFFFAOYSA-N	-1	255.324	CC	1.526	0	Anodyne	ref	CCAARM	Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	world
O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@H]1O)OCO5	ZINC000000586000	30/87/23/285308723	XGVJWXAYKUHDOO-CAPXZKIUSA-N	0	287.315	CC	0.749	1	Anodyne	mid	CCAAMN	O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@H]1O)OCO5	in-vitro biogenic
O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@H]1O)OCO5	ZINC000000586000	30/87/17/285308717	XGVJWXAYKUHDOO-CAPXZKIUSA-N	1	287.315	CC	0.749	1	Anodyne	mid	CCAAMO	O[C@@H]1C=C2CC[N@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@H]1O)OCO5	in-vitro biogenic
O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@H]1O)OCO5	ZINC000000586000	30/86/99/285308699	XGVJWXAYKUHDOO-CAPXZKIUSA-N	1	287.315	CC	0.749	0	Anodyne	ref	CCAARO	O[C@@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@H]1O)OCO5	in-vitro biogenic
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
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	ZINC000001530820	95/60/93/347956093	AXOIZCJOOAYSMI-UHFFFAOYSA-N	2	290.404	CC	0.265	0	Bother	ref	CCBARP	C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C	fda
O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1	ZINC000001530947	72/17/15/304721715	UEJJHQNACJXSKW-VIFPVBQESA-N	0	258.233	CC	0.088	0	Anodyne	ref	CCAARN	O=C1CC[C@H](N2C(=O)c3ccccc3C2=O)C(=O)N1	fda
O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1	ZINC000001530948	75/44/49/388754449	UEJJHQNACJXSKW-SECBINFHSA-N	0	258.233	CC	0.088	0	Anodyne	ref	CCAARN	O=C1CC[C@@H](N2C(=O)c3ccccc3C2=O)C(=O)N1	fda
O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O)[C@@H]23)OCO4	ZINC000001574727	30/90/30/285309030	XGVJWXAYKUHDOO-IPOQPSJVSA-N	0	287.315	CC	0.749	1	Anodyne	mid	CCAAMN	O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O)[C@@H]23)OCO4	 
O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O)[C@@H]23)OCO4	ZINC000001574727	30/90/28/285309028	XGVJWXAYKUHDOO-IPOQPSJVSA-N	1	287.315	CC	0.749	1	Anodyne	mid	CCAAMO	O[C@H]1[C@H]2c3cc4c(cc3C[N@@H+]3CCC(=C[C@H]1O)[C@@H]23)OCO4	 
O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O)[C@@H]23)OCO4	ZINC000001574727	30/90/18/285309018	XGVJWXAYKUHDOO-IPOQPSJVSA-N	1	287.315	CC	0.749	0	Anodyne	ref	CCAARO	O[C@H]1[C@H]2c3cc4c(cc3C[N@H+]3CCC(=C[C@H]1O)[C@@H]23)OCO4	 
C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1	ZINC000001842915	96/28/12/347962812	UMJHTFHIQDEGKB-UHFFFAOYSA-N	-1	251.282	CC	0.851	3	Mild	high	CCEAHM	C=CCc1cc(OC)c([O-])c(C(=O)NCCO)c1	in-man
C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1	ZINC000001842915	96/28/08/347962808	UMJHTFHIQDEGKB-UHFFFAOYSA-N	0	251.282	CC	0.851	0	Mild	ref	CCEARN	C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1	in-man
CC(C)N(CCNC(=O)CN1CCCC1=O)C(C)C	ZINC000001856108	96/38/29/347963829	ZULJGOSFKWFVRX-UHFFFAOYSA-N	1	269.389	CC	0.844	0	Anodyne	ref	CCAARO	CC(C)[NH+](CCNC(=O)CN1CCCC1=O)C(C)C	world
Nc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O	ZINC000001997127	36/43/60/295364360	GOTYRUGSSMKFNF-JTQLQIEISA-N	0	259.265	CC	0.03	0	Anodyne	ref	CCAARN	Nc1cccc2c1CN([C@H]1CCC(=O)NC1=O)C2=O	fda
Nc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O	ZINC000003604264	36/42/14/295364214	GOTYRUGSSMKFNF-SNVBAGLBSA-N	0	259.265	CC	0.03	0	Anodyne	ref	CCAARN	Nc1cccc2c1CN([C@@H]1CCC(=O)NC1=O)C2=O	fda
NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O	ZINC000003872055	44/29/47/303442947	JBMKAUGHUNFTOL-UHFFFAOYSA-N	0	295.729	CC	0.13	0	Anodyne	ref	CCAARN	NS(=O)(=O)c1cc2c(cc1Cl)NC=NS2(=O)=O	fda
O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5	ZINC000003881372	36/13/44/285361344	XGVJWXAYKUHDOO-DANNLKNASA-N	0	287.315	CC	0.749	1	Anodyne	mid	CCAAMN	O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5	in-vitro biogenic
O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5	ZINC000003881372	36/13/43/285361343	XGVJWXAYKUHDOO-DANNLKNASA-N	1	287.315	CC	0.749	1	Anodyne	mid	CCAAMO	O[C@H]1C=C2CC[N@H+]3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5	in-vitro biogenic
O[C@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5	ZINC000003881372	36/13/39/285361339	XGVJWXAYKUHDOO-DANNLKNASA-N	1	287.315	CC	0.749	0	Anodyne	ref	CCAARO	O[C@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@H]([C@@H]1O)[C@@H]23)OCO5	in-vitro biogenic
N/C(=N\OC[C@@H](O)CN1CCCCC1)c1cccnc1	ZINC000003940878	36/79/17/230367917	MVLOQULXIYSERZ-ZDUSSCGKSA-N	1	278.356	CC	0.565	0	Mild	ref	CCEARO	NC(=NOC[C@@H](O)C[NH+]1CCCCC1)c1cccnc1	in-vitro
NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000004475105	36/52/12/283365212	WOCXQMCIOTUMJV-UHFFFAOYSA-N	0	252.186	CC	0.422	0	Bother	ref	CCBARN	NC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]	investigational
CN1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c23)CC1	ZINC000005180959	76/28/46/388762846	MWFZDJLPWDCQIL-UHFFFAOYSA-N	0	279.256	CC	0.121	1	Bother	mid	CCBAMN	CN1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c23)CC1	in-vitro
CN1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c23)CC1	ZINC000005180959	76/28/39/388762839	MWFZDJLPWDCQIL-UHFFFAOYSA-N	1	279.256	CC	0.121	0	Bother	ref	CCBARO	C[NH+]1CCN(c2ccc([N+](=O)[O-])c3no[n+]([O-])c23)CC1	in-vitro
CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O	ZINC000013474734	02/67/05/348026705	IWXNYAIICFKCTM-UHFFFAOYSA-N	0	283.353	CC	0.627	0	Mild	ref	CCEARN	CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O	in-man
N/C(=N/OC[C@H](O)CN1CCCCC1)c1cccnc1	ZINC000013913608	07/65/24/260076524	MVLOQULXIYSERZ-CYBMUJFWSA-N	1	278.356	CC	0.565	0	Mild	ref	CCEARO	NC(=NOC[C@H](O)C[NH+]1CCCCC1)c1cccnc1	in-vitro
CN/C(=N\C#N)NCCSCc1nc[nH]c1C	ZINC000018115268	11/13/52/260111352	AQIXAKUUQRKLND-UHFFFAOYSA-N	1	252.347	CC	0.597	2	Mild	low	CCEALO	CN=C(NC#N)NCCSCc1[nH]c[nH+]c1C	fda
CN/C(=N\C#N)NCCSCc1nc[nH]c1C	ZINC000018115268	11/13/49/260111349	AQIXAKUUQRKLND-UHFFFAOYSA-N	0	252.347	CC	0.597	0	Mild	ref	CCEARN	CN=C(NC#N)NCCSCc1[nH]cnc1C	fda
O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O)[C@H]23)OCO4	ZINC000021992900	05/27/56/275052756	XGVJWXAYKUHDOO-MSQAHXEGSA-N	0	287.315	CC	0.749	1	Anodyne	mid	CCAAMN	O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O)[C@H]23)OCO4	in-vitro biogenic
O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O)[C@H]23)OCO4	ZINC000021992900	05/27/54/275052754	XGVJWXAYKUHDOO-MSQAHXEGSA-N	1	287.315	CC	0.749	1	Anodyne	mid	CCAAMO	O[C@H]1[C@H]2c3cc4c(cc3C[N@@H+]3CCC(=C[C@H]1O)[C@H]23)OCO4	in-vitro biogenic
O[C@H]1[C@H]2c3cc4c(cc3CN3CCC(=C[C@H]1O)[C@H]23)OCO4	ZINC000021992900	05/27/51/275052751	XGVJWXAYKUHDOO-MSQAHXEGSA-N	1	287.315	CC	0.749	0	Anodyne	ref	CCAARO	O[C@H]1[C@H]2c3cc4c(cc3C[N@H+]3CCC(=C[C@H]1O)[C@H]23)OCO4	in-vitro biogenic
Nc1nc(N)c2nc(-c3cccc(O)c3)cnc2n1	ZINC000028711056	10/86/84/348108684	UOORQSPLBHUQDQ-UHFFFAOYSA-N	0	254.253	CC	0.957	0	Anodyne	ref	CCAARN	Nc1nc(N)c2nc(-c3cccc(O)c3)cnc2n1	in-vitro
CN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1	ZINC000059727553	63/85/85/348638585	QKTRIGNWBRHBFV-DUXPYHPUSA-N	1	265.269	CC	0.975	1	Bother	mid	CCBAMO	C[NH+]1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1	in-vitro
CN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1	ZINC000059727553	63/85/82/348638582	QKTRIGNWBRHBFV-DUXPYHPUSA-N	0	265.269	CC	0.975	0	Bother	ref	CCBARN	CN1CCN(C(=O)/C=C/c2ccc([N+](=O)[O-])o2)CC1	in-vitro
Cc1nc2cccc(N)c2c(=O)n1[C@@H]1CCC(=O)NC1=O	ZINC000113477075	81/23/98/349812398	RSNPAKAFCAAMBH-SNVBAGLBSA-N	0	286.291	CC	0.265	0	Anodyne	ref	CCAARN	Cc1nc2cccc(N)c2c(=O)n1[C@@H]1CCC(=O)NC1=O	 
Cc1nc2cccc(N)c2c(=O)n1[C@H]1CCC(=O)NC1=O	ZINC000113477077	81/24/56/349812456	RSNPAKAFCAAMBH-JTQLQIEISA-N	0	286.291	CC	0.265	0	Anodyne	ref	CCAARN	Cc1nc2cccc(N)c2c(=O)n1[C@H]1CCC(=O)NC1=O	 
COC(=O)N/N=C/c1cn(O)c2ccccc2[n+]1=O	ZINC000334163678	86/41/19/571864119	SJMWOKRKQLJMDH-WUXMJOGZSA-O	1	263.233	CC	0.483	0	Reactive	ref	CCGARO	COC(=O)N/N=C/c1cn(O)c2ccccc2[n+]1=O	in-man endogenous