O=[N+]([O-])c1nccn1C[C@H](O)CN1CCCCC1	ZINC000000000630	93/62/13/347936213	WVWOOAYQYLJEFD-SNVBAGLBSA-N	0	254.29	CC	0.638	3	Bother	high	CCBAHN	O=[N+]([O-])c1nccn1C[C@H](O)CN1CCCCC1	investigational
O=[N+]([O-])c1nccn1C[C@H](O)CN1CCCCC1	ZINC000000000630	93/62/04/347936204	WVWOOAYQYLJEFD-SNVBAGLBSA-N	1	254.29	CC	0.638	0	Bother	ref	CCBARO	O=[N+]([O-])c1nccn1C[C@H](O)C[NH+]1CCCCC1	investigational
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
COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1	ZINC000000007673	93/65/12/347936512	VPPJLAIAVCUEMN-GFCCVEGCSA-N	0	250.298	CC	0.454	0	Anodyne	ref	CCAARN	COC[C@@H](NC(C)=O)C(=O)NCc1ccccc1	fda
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
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
Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O	ZINC000000256094	17/77/53/560177753	BQYIXOPJPLGCRZ-REZTVBANSA-N	-1	286.291	CC	0.747	3	Reactive	high	CCGAHM	Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1[O-]	in-vitro
Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O	ZINC000000256094	17/77/51/560177751	BQYIXOPJPLGCRZ-REZTVBANSA-N	0	286.291	CC	0.747	0	Reactive	ref	CCGARN	Cc1ncc(CO)c(/C=N/NC(=O)c2ccncc2)c1O	in-vitro
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C	ZINC000000391159	46/25/55/301462555	KPDQZGKJTJRBGU-UHFFFAOYSA-N	0	256.265	CC	0.738	2	Bother	low	CCBALN	Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C	in-vivo
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C)c2cc1C	ZINC000000391159	46/25/50/301462550	KPDQZGKJTJRBGU-UHFFFAOYSA-N	-1	256.265	CC	0.738	0	Bother	ref	CCBARM	Cc1cc2nc3c(=O)[n-]c(=O)nc-3n(C)c2cc1C	in-vivo
COc1ccc(NC=O)c(C(=O)CCNC(C)=O)c1	ZINC000000895837	95/24/74/347952474	JYWNYMJKURVPFH-UHFFFAOYSA-N	0	264.281	CC	0.972	0	Anodyne	ref	CCAARN	COc1ccc(NC=O)c(C(=O)CCNC(C)=O)c1	in-man endogenous
Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1	ZINC000000902189	95/26/28/347952628	PZWYDZMWPANLMB-UHFFFAOYSA-N	1	259.333	CC	0.546	0	Anodyne	ref	CCAARO	Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1	in-vitro
NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)O	ZINC000001529869	24/76/89/303247689	JFLIEFSWGNOPJJ-JTQLQIEISA-N	-1	264.281	CC	0.064	0	Anodyne	ref	CCAARM	NC(=O)CC[C@H](NC(=O)Cc1ccccc1)C(=O)[O-]	investigational endogenous
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=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(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2	ZINC000001551920	02/70/28/304027028	ZIBMATWHOAGNTR-UHFFFAOYSA-N	-2	270.266	CC	0.115	3	Anodyne	high	CCAAHL	O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CCNC2	in-vivo
O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCNC2	ZINC000001551920	02/70/23/304027023	ZIBMATWHOAGNTR-UHFFFAOYSA-N	-1	270.266	CC	0.115	0	Anodyne	ref	CCAARM	O=C([O-])C(=O)Nc1sc2c(c1C(=O)[O-])CC[NH2+]C2	in-vivo
O=[N+]([O-])c1nccn1C[C@@H](O)CN1CCCCC1	ZINC000001571940	95/72/67/347957267	WVWOOAYQYLJEFD-JTQLQIEISA-N	0	254.29	CC	0.638	3	Bother	high	CCBAHN	O=[N+]([O-])c1nccn1C[C@@H](O)CN1CCCCC1	investigational
O=[N+]([O-])c1nccn1C[C@@H](O)CN1CCCCC1	ZINC000001571940	95/72/64/347957264	WVWOOAYQYLJEFD-JTQLQIEISA-N	1	254.29	CC	0.638	0	Bother	ref	CCBARO	O=[N+]([O-])c1nccn1C[C@@H](O)C[NH+]1CCCCC1	investigational
CC1=C2C(=C[C@@](C)(CO)[C@@H]2O)C(=O)[C@](C)(O)C12CC2	ZINC000001618541	75/44/82/388754482	DDLLIYKVDWPHJI-RDBSUJKOSA-N	0	264.321	CC	0.716	0	Mild	ref	CCEARN	CC1=C2C(=C[C@@](C)(CO)[C@@H]2O)C(=O)[C@](C)(O)C12CC2	in-vitro
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
CNCCNS(=O)(=O)c1cccc2cnccc12	ZINC000002043206	96/47/78/347964778	PJWUXKNZVMEPPH-UHFFFAOYSA-N	0	265.338	CC	0.732	3	Anodyne	high	CCAAHN	CNCCNS(=O)(=O)c1cccc2cnccc12	in-vivo
CNCCNS(=O)(=O)c1cccc2cnccc12	ZINC000002043206	96/47/73/347964773	PJWUXKNZVMEPPH-UHFFFAOYSA-N	1	265.338	CC	0.732	0	Anodyne	ref	CCAARO	C[NH2+]CCNS(=O)(=O)c1cccc2cnccc12	in-vivo
NCCNS(=O)(=O)c1cccc2cnccc12	ZINC000002149990	75/58/88/388755888	DCVZSHVZGVWQKV-UHFFFAOYSA-N	1	251.311	CC	0.472	0	Anodyne	ref	CCAARO	[NH3+]CCNS(=O)(=O)c1cccc2cnccc12	in-vivo
COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)CF	ZINC000002507503	96/81/47/347968147	MXOOUCRHWJYCAL-ZETCQYMHSA-N	0	263.265	CC	0.981	0	Anodyne	ref	CCAARN	COC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)CF	in-vitro
O=C(O)CCP(CCC(=O)O)CCC(=O)O	ZINC000002517013	96/83/97/347968397	PZBFGYYEXUXCOF-UHFFFAOYSA-N	-3	250.187	CC	0.892	3	Anodyne	high	CCAAHL	O=C([O-])CCP(CCC(=O)[O-])CCC(=O)[O-]	in-vitro
O=C(O)CCP(CCC(=O)O)CCC(=O)O	ZINC000002517013	96/83/95/347968395	PZBFGYYEXUXCOF-UHFFFAOYSA-N	-2	250.187	CC	0.892	0	Anodyne	ref	CCAARL	O=C([O-])CC[PH+](CCC(=O)[O-])CCC(=O)[O-]	in-vitro
O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3)[C@H]1O5	ZINC000002522694	96/83/38/347968338	HLMSIZPQBSYUNL-IPOQPSJVSA-N	1	287.315	CC	0.403	0	Anodyne	ref	CCAARO	O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH2+]3)[C@H]1O5	world
N#CC(C#N)=C(N)/C(C#N)=C\c1cc(O)c(O)c(O)c1	ZINC000003199665	18/87/88/560188788	JKNOYWVMHPMBEL-QPIMQUGISA-N	0	268.232	CC	0.97	1	Reactive	mid	CCGBMN	N#CC(=Cc1cc(O)c(O)c(O)c1)C(N)=C(C#N)C#N	in-vitro
N#CC(C#N)=C(N)/C(C#N)=C\c1cc(O)c(O)c(O)c1	ZINC000003199665	18/87/86/560188786	JKNOYWVMHPMBEL-QPIMQUGISA-N	-1	268.232	CC	0.97	0	Reactive	ref	CCGBRM	N#CC(=Cc1cc(O)c([O-])c(O)c1)C(N)=C(C#N)C#N	in-vitro
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
CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C	ZINC000003871092	98/67/71/347986771	QDERNBXNXJCIQK-UHFFFAOYSA-N	0	299.766	CC	0.361	0	Mild	ref	CCEARN	CCN(c1nc(N)c(C(=O)N=C(N)N)nc1Cl)C(C)C	in-vivo
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(O)CNC(=O)[C@H](CS)Cc1ccccc1	ZINC000003872335	98/67/19/347986719	LJJKNPQAGWVLDQ-JTQLQIEISA-N	-1	253.323	CC	0.976	0	Mild	ref	CCEARM	O=C([O-])CNC(=O)[C@H](CS)Cc1ccccc1	in-vivo
O=C(O)CNC(=O)[C@@H](CS)Cc1ccccc1	ZINC000003872336	98/67/77/347986777	LJJKNPQAGWVLDQ-SNVBAGLBSA-N	-1	253.323	CC	0.976	0	Mild	ref	CCEARM	O=C([O-])CNC(=O)[C@@H](CS)Cc1ccccc1	in-vivo
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O	ZINC000003929509	21/53/61/282215361	NENPYTRHICXVCS-YNEHKIRRSA-N	0	284.356	CC	0.807	0	Anodyne	ref	CCAARN	CCC(CC)O[C@@H]1C=C(C(=O)[O-])C[C@H]([NH3+])[C@H]1NC(C)=O	in-vivo
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
NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000004544878	99/69/06/347996906	NCOCKEVUJUIWRX-NSHDSACASA-N	0	292.295	CC	0.483	1	Bother	mid	CCBAMN	NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	in-vitro
NCC(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000004544878	99/68/99/347996899	NCOCKEVUJUIWRX-NSHDSACASA-N	1	292.295	CC	0.483	0	Bother	ref	CCBARO	[NH3+]CC(=O)N1CCC[C@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	in-vitro
N[C@@H](CSS(=O)(=O)c1ccccc1)C(=O)O	ZINC000006575503	20/62/34/560206234	YKYWKTOUPAICGF-QMMMGPOBSA-N	-1	261.324	CC	0.52	3	Reactive	high	CCGAHM	N[C@@H](CSS(=O)(=O)c1ccccc1)C(=O)[O-]	in-vitro
N[C@@H](CSS(=O)(=O)c1ccccc1)C(=O)O	ZINC000006575503	20/62/33/560206233	YKYWKTOUPAICGF-QMMMGPOBSA-N	0	261.324	CC	0.52	0	Reactive	ref	CCGARN	[NH3+][C@@H](CSS(=O)(=O)c1ccccc1)C(=O)[O-]	in-vitro
C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)CO	ZINC000008436838	33/65/16/170336516	MDSIZRKJVDMQOQ-GORDUTHDSA-N	-2	262.091	CC	0.151	1	Anodyne	mid	CCAAML	C/C(=C\CO[P@@](=O)([O-])O[P@](=O)([O-])O)CO	in-vitro metabolite
C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)CO	ZINC000008436838	33/65/15/170336515	MDSIZRKJVDMQOQ-GORDUTHDSA-N	-2	262.091	CC	0.151	1	Anodyne	mid	CCAAML	C/C(=C\CO[P@@](=O)([O-])O[P@@](=O)([O-])O)CO	in-vitro metabolite
C/C(=C\CO[P@@](=O)(O)OP(=O)(O)O)CO	ZINC000008436838	33/65/13/170336513	MDSIZRKJVDMQOQ-GORDUTHDSA-N	-3	262.091	CC	0.151	0	Anodyne	ref	CCAARL	C/C(=C\CO[P@@](=O)([O-])OP(=O)([O-])[O-])CO	in-vitro metabolite
Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1	ZINC000009227032	36/75/23/170367523	KGQZGCIVHYLPBH-UHFFFAOYSA-N	0	260.253	CC	0.373	0	Anodyne	ref	CCAARN	Cc1nc2c(=O)n(C)c(=O)n(Cc3ccco3)c2[nH]1	in-man
O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c(O)c12	ZINC000013152238	81/95/78/304819578	VYKVZHXHVUVABA-UHFFFAOYSA-N	-2	278.172	CC	0.722	3	Clean	high	CCCAHL	O=c1oc2c(cc1O)oc(=O)c1cc([O-])c(O)c([O-])c12	in-vitro
O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c(O)c12	ZINC000013152238	81/95/77/304819577	VYKVZHXHVUVABA-UHFFFAOYSA-N	0	278.172	CC	0.722	2	Clean	low	CCCALN	O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c(O)c12	in-vitro
O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c(O)c12	ZINC000013152238	81/95/76/304819576	VYKVZHXHVUVABA-UHFFFAOYSA-N	-1	278.172	CC	0.722	0	Clean	ref	CCCARM	O=c1oc2c(cc1O)oc(=O)c1cc(O)c(O)c([O-])c12	in-vitro
COc1cc(O)c2c(c1)C1=C[C@@H](O)[C@H](O)C[C@@]1(C)OC2=O	ZINC000013312093	78/75/83/388787583	MMHTXEATDNFMMY-IXPVHAAZSA-N	0	292.287	CC	0.839	0	Anodyne	ref	CCAARN	COc1cc(O)c2c(c1)C1=C[C@@H](O)[C@H](O)C[C@@]1(C)OC2=O	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
COC(=O)CC[C@@H]1O[C@@H](c2ccccc2)[C@@H](O)[C@@H]1O	ZINC000015262972	03/93/28/348039328	RUDVTXZKYPJLFH-GHYVTOPFSA-N	0	266.293	CC	0.801	0	Anodyne	ref	CCABRN	COC(=O)CC[C@@H]1O[C@@H](c2ccccc2)[C@@H](O)[C@@H]1O	in-vitro
COC(=O)CC[C@H]1O[C@@H](c2ccccc2)[C@@H](O)[C@@H]1O	ZINC000015262974	03/91/90/348039190	RUDVTXZKYPJLFH-ZZVYKPCYSA-N	0	266.293	CC	0.801	0	Anodyne	ref	CCAARN	COC(=O)CC[C@H]1O[C@@H](c2ccccc2)[C@@H](O)[C@@H]1O	in-vitro
COC(=O)CC[C@@H]1O[C@H](c2ccccc2)[C@@H](O)[C@@H]1O	ZINC000015262975	05/88/05/277058805	RUDVTXZKYPJLFH-AHLTXXRQSA-N	0	266.293	CC	0.801	0	Anodyne	ref	CCAARN	COC(=O)CC[C@@H]1O[C@H](c2ccccc2)[C@@H](O)[C@@H]1O	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=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2nc1O	ZINC000018118278	19/91/69/285199169	RWVIMCIPOAXUDG-UHFFFAOYSA-N	0	252.142	CC	0.445	0	Bother	ref	CCBARN	O=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=O	in-vivo
COc1cc(CC(=O)O)ccc1OS(=O)(=O)O	ZINC000022060236	35/17/78/171351778	IACOAKYXFIWAQN-UHFFFAOYSA-N	-2	262.239	CC	0.504	0	Anodyne	ref	CCAARL	COc1cc(CC(=O)[O-])ccc1OS(=O)(=O)[O-]	in-man endogenous
CCC[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=O)O	ZINC000027644022	10/15/05/348101505	NNNBTEXVYNDCLO-FRRDWIJNSA-N	-1	294.351	CC	0.287	3	Anodyne	high	CCABHM	CCC[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=O)[O-]	in-vitro
CCC[C@H](NC(=O)[C@H](O)[C@H](N)Cc1ccccc1)C(=O)O	ZINC000027644022	10/15/04/348101504	NNNBTEXVYNDCLO-FRRDWIJNSA-N	0	294.351	CC	0.287	0	Anodyne	ref	CCABRN	CCC[C@H](NC(=O)[C@H](O)[C@H]([NH3+])Cc1ccccc1)C(=O)[O-]	in-vitro
COC(=O)[C@H](C)NC(=O)/C=C\c1ccc(O)c(O)c1	ZINC000027645096	10/14/12/348101412	WFBBISJLIGYSGF-HORMHSFOSA-N	0	265.265	CC	0.789	0	Clean	ref	CCCARN	COC(=O)[C@H](C)NC(=O)/C=C\c1ccc(O)c(O)c1	in-vitro
COC(=O)[C@H](C)NC(=O)/C=C/c1ccc(O)c(O)c1	ZINC000028376663	55/73/16/171557316	WFBBISJLIGYSGF-JQTRYQTASA-N	0	265.265	CC	0.789	0	Clean	ref	CCCBRN	COC(=O)[C@H](C)NC(=O)/C=C/c1ccc(O)c(O)c1	in-vitro
C/C(=C\CC[P@@](=O)(O)OP(=O)(O)O)CO	ZINC000034020319	14/89/56/348148956	YYYUHBYKZCBOPY-ZZXKWVIFSA-N	-2	260.119	CC	0.61	1	Anodyne	mid	CCAAML	C/C(=C\CC[P@@](=O)([O-])O[P@](=O)([O-])O)CO	in-vivo
C/C(=C\CC[P@@](=O)(O)OP(=O)(O)O)CO	ZINC000034020319	14/89/54/348148954	YYYUHBYKZCBOPY-ZZXKWVIFSA-N	-2	260.119	CC	0.61	1	Anodyne	mid	CCAAML	C/C(=C\CC[P@@](=O)([O-])O[P@@](=O)([O-])O)CO	in-vivo
C/C(=C\CC[P@@](=O)(O)OP(=O)(O)O)CO	ZINC000034020319	14/89/46/348148946	YYYUHBYKZCBOPY-ZZXKWVIFSA-N	-3	260.119	CC	0.61	0	Anodyne	ref	CCAARL	C/C(=C\CC[P@@](=O)([O-])OP(=O)([O-])[O-])CO	in-vivo
NC(=O)c1cc[n+](COCN2C=CC=C/C2=C\N=O)cc1	ZINC000034443764	15/06/65/348150665	FJZDLOMCEPUCII-UKTHLTGXSA-O	1	287.299	CC	0.998	0	Anodyne	ref	CCAARO	NC(=O)c1cc[n+](COCN2C=CC=C/C2=C\N=O)cc1	in-vitro
O=S(=O)(c1cccc2cnccc12)N1CCNCC1	ZINC000035024805	15/41/11/348154111	UPTYCYWTFGTCCG-UHFFFAOYSA-N	1	277.349	CC	0.829	1	Anodyne	mid	CCAAMO	O=S(=O)(c1cccc2cnccc12)N1CC[NH2+]CC1	in-vitro
O=S(=O)(c1cccc2cnccc12)N1CCNCC1	ZINC000035024805	15/41/06/348154106	UPTYCYWTFGTCCG-UHFFFAOYSA-N	0	277.349	CC	0.829	0	Anodyne	ref	CCAARN	O=S(=O)(c1cccc2cnccc12)N1CCNCC1	in-vitro
N=C(CF)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O	ZINC000035878899	83/75/36/388837536	OLFDULIIJWCYCK-NSHDSACASA-N	0	294.33	CC	0.587	3	Anodyne	high	CCAAHN	N=C(CF)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O	in-vitro
N=C(CF)NCCC[C@H](NC(=O)c1ccccc1)C(N)=O	ZINC000035878899	83/75/32/388837532	OLFDULIIJWCYCK-NSHDSACASA-N	1	294.33	CC	0.587	0	Anodyne	ref	CCAARO	NC(=O)[C@H](CCCNC(=[NH2+])CF)NC(=O)c1ccccc1	in-vitro
CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000040165555	19/76/48/174197648	HEGSGKPQLMEBJL-RKQHYHRCSA-N	0	292.372	CC	0.163	0	Mild	ref	CCEARN	CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	in-vitro biogenic
COC(=O)CC[C@H]1O[C@@H](c2ccccc2)[C@@H](O)[C@H]1O	ZINC000043898781	87/06/28/388870628	RUDVTXZKYPJLFH-SAXRGWBVSA-N	0	266.293	CC	0.801	0	Anodyne	ref	CCABRN	COC(=O)CC[C@H]1O[C@@H](c2ccccc2)[C@@H](O)[C@H]1O	in-vitro
COC(=O)CC[C@@H]1O[C@@H](c2ccccc2)[C@@H](O)[C@H]1O	ZINC000043898784	12/08/81/175120881	RUDVTXZKYPJLFH-PYJNHQTQSA-N	0	266.293	CC	0.801	0	Anodyne	ref	CCABRN	COC(=O)CC[C@@H]1O[C@@H](c2ccccc2)[C@@H](O)[C@H]1O	in-vitro
CN1C(N)=NC(=O)/C1=C/c1ccc(S(C)(=O)=O)cc1	ZINC000045789154	86/04/43/289860443	JJSLPRYNYXGJHV-YFHOEESVSA-N	0	279.321	CC	0.218	0	Anodyne	ref	CCABRN	CN1C(=Cc2ccc(S(C)(=O)=O)cc2)C(=O)N=C1N	in-vitro
O=C(CS)N[C@@H]1CCCC[C@H]1NC(=O)CS	ZINC000056708831	93/16/79/388931679	XMKXCDBWFOFXJS-HTQZYQBOSA-N	0	262.4	CC	0.39	0	Mild	ref	CCEARN	O=C(CS)N[C@@H]1CCCC[C@H]1NC(=O)CS	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
CCC1=C[C@@H](n2cnc3c(N)nccc32)[C@H](O)[C@@H]1O	ZINC000064859471	70/53/67/348705367	LOPQGDXUPVVPHJ-JLLWLGSASA-N	0	260.297	CC	0.626	0	Anodyne	ref	CCAARN	CCC1=C[C@@H](n2cnc3c(N)nccc32)[C@H](O)[C@@H]1O	in-vitro
NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccccc4c32)N1	ZINC000095615595	61/82/28/279618228	SMPPSGXPGZSJCP-FLIBITNWSA-N	0	295.302	CC	0.457	0	Anodyne	ref	CCAARN	NC1=NC(=O)C(=C2CCNC(=O)c3[nH]c4ccccc4c32)N1	in-vitro
CC1(C)C=C(C(=O)ON2C(=O)CCC2=O)C(C)(C)N1[O]	ZINC000100020171	70/18/30/185701830	IWVOZPVFXICWQH-UHFFFAOYSA-N	0	281.288	CC	0.738	0	Mild	ref	CCEARN	CC1(C)C=C(C(=O)ON2C(=O)CCC2=O)C(C)(C)N1O	in-vitro
NC(=O)c1cc[n+](COCN2C=CC=C/C2=C/N=O)cc1	ZINC000100471580	65/79/06/349657906	FJZDLOMCEPUCII-LCYFTJDESA-O	1	287.299	CC	0.998	0	Anodyne	ref	CCAARO	NC(=O)c1cc[n+](COCN2C=CC=C/C2=C/N=O)cc1	investigational
CN(C)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1	ZINC000101278106	66/13/75/349661375	FNGFZOAQGYOQTG-UHFFFAOYSA-N	0	262.265	CC	0.973	0	Mild	ref	CCEARN	CN(C)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1	in-vitro