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
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(=O)OC[C@H]1OC=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000000057063	93/73/29/347937329	LLPWGHLVUPBSLP-UTUOFQBUSA-N	0	272.253	CC	0.325	0	Anodyne	ref	CCAARN	CC(=O)OC[C@H]1OC=C[C@@H](OC(C)=O)[C@@H]1OC(C)=O	in-vitro
O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCc1ccccc1	ZINC000000057243	93/75/10/347937510	WWVCWLBEARZMAH-WDEREUQCSA-N	-1	265.265	CC	0.843	0	Anodyne	ref	CCAARM	O=C([O-])[C@H]1C[C@H](O)CN1C(=O)OCc1ccccc1	 
O=C(O)[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1	ZINC000000057244	93/72/59/347937259	WWVCWLBEARZMAH-MNOVXSKESA-N	-1	265.265	CC	0.843	0	Anodyne	ref	CCAARM	O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1	 
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
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
COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC	ZINC000000203311	94/17/55/347941755	APKHJGDGWQDBGM-UHFFFAOYSA-N	0	289.339	CC	0.639	3	Anodyne	high	CCAAHN	COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC	in-vitro
COc1cc2nc(N3CCNCC3)nc(N)c2cc1OC	ZINC000000203311	94/17/51/347941751	APKHJGDGWQDBGM-UHFFFAOYSA-N	1	289.339	CC	0.639	0	Anodyne	ref	CCAARO	COc1cc2nc(N3CC[NH2+]CC3)nc(N)c2cc1OC	in-vitro
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
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)CCC1=O	ZINC000001616399	75/43/38/388754338	IGKWOGMVAOYVSJ-ZDUSSCGKSA-N	0	263.249	CC	0.089	0	Anodyne	ref	CCAARN	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)CCC1=O	in-vitro
Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2nc[nH]c12	ZINC000001670996	95/95/64/347959564	YFTWHEBLORWGNI-UHFFFAOYSA-N	0	292.284	CC	0.728	1	Bother	mid	CCBAMN	Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2[nH]cnc12	in-man
Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2nc[nH]c12	ZINC000001670996	95/95/57/347959557	YFTWHEBLORWGNI-UHFFFAOYSA-N	0	292.284	CC	0.728	0	Bother	ref	CCBARN	Cn1cnc([N+](=O)[O-])c1Sc1nc(N)nc2nc[nH]c12	in-man
C[C@@](CO)(NC(=O)OCc1ccccc1)C(=O)O	ZINC000001718538	96/14/78/347961478	QPGOJGJGAWHTFS-LBPRGKRZSA-N	-1	253.254	CC	0.748	0	Anodyne	ref	CCABRM	C[C@@](CO)(NC(=O)OCc1ccccc1)C(=O)[O-]	 
O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@H]2CO2)c1	ZINC000001728514	96/16/46/347961646	AIHIHVZYAAMDPM-MRVPVSSYSA-N	0	259.239	CC	0.699	0	Mild	ref	CCEARN	O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@H]2CO2)c1	in-vitro
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
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
O=C(O)C[C@@H](NC(=O)OCc1ccccc1)C(=O)O	ZINC000002004353	96/34/13/347963413	XYXYXSKSTZAEJW-SECBINFHSA-N	-2	267.237	CC	0.841	0	Anodyne	ref	CCAARL	O=C([O-])C[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]	in-vitro
O=C(NCC[C@@H](O)C(=O)O)OCc1ccccc1	ZINC000002145782	75/56/71/388755671	ULKOBRDRCYROKY-SNVBAGLBSA-N	-1	253.254	CC	0.748	0	Anodyne	ref	CCAARM	O=C(NCC[C@@H](O)C(=O)[O-])OCc1ccccc1	 
O=C(O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O	ZINC000002527477	96/91/14/347969114	IIRYNZYKXMSCSC-QWRGUYRKSA-N	-1	265.265	CC	0.701	0	Anodyne	ref	CCAARM	O=C([O-])[C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O	 
O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@@H]2CO2)c1	ZINC000002560379	96/86/29/347968629	AIHIHVZYAAMDPM-QMMMGPOBSA-N	0	259.239	CC	0.699	0	Mild	ref	CCEARN	O=[N+]([O-])c1cccc(S(=O)(=O)OC[C@@H]2CO2)c1	in-vitro
NCC[C@@H](NC(=O)OCc1ccccc1)C(=O)O	ZINC000002560784	96/88/34/347968834	KXMSCBRTBLPGIN-SNVBAGLBSA-N	0	252.27	CC	0.715	0	Anodyne	ref	CCAARN	[NH3+]CC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]	 
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
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F	ZINC000003783669	98/54/70/347985470	KBEMFSMODRNJHE-JFWOZONXSA-N	0	253.237	CC	0.026	0	Anodyne	ref	CCABRN	Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)C[C@@H]1F	in-man
C1COCCOCCOCCOCCOCCO1	ZINC000003861356	75/79/77/388757977	XEZNGIUYQVAUSS-UHFFFAOYSA-N	0	264.318	CC	0.1	0	Anodyne	ref	CCAARN	C1COCCOCCOCCOCCOCCO1	in-vitro
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C([C@H]3CCCO3)S[C@H]12	ZINC000003959242	98/84/66/347988466	HGGAKXAHAYOLDJ-FHZUQPTBSA-N	-1	285.321	CC	0.374	0	Anodyne	ref	CCAARM	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C([C@H]3CCCO3)S[C@H]12	world
CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)O1	ZINC000004262105	41/69/42/281416942	KEJGAYKWRDILTF-VVULQXIFSA-N	0	260.286	CC	0.375	0	Anodyne	ref	CCAARN	CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)O1	in-vitro
O=[N+]([O-])/N=C1/NCCN1Cc1ccc(Cl)nc1	ZINC000004474604	99/54/21/347995421	YWTYJOPNNQFBPC-UHFFFAOYSA-N	0	255.665	CC	0.688	0	Mild	ref	CCEARN	O=[N+]([O-])N=C1NCCN1Cc1ccc(Cl)nc1	in-man endogenous
O=C(O)[C@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1	ZINC000004743903	00/96/18/170009618	WWVCWLBEARZMAH-GHMZBOCLSA-N	-1	265.265	CC	0.843	0	Anodyne	ref	CCAARM	O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)OCc1ccccc1	 
O=C(O)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1	ZINC000004743912	00/97/39/170009739	WWVCWLBEARZMAH-QWRGUYRKSA-N	-1	265.265	CC	0.843	0	Anodyne	ref	CCAARM	O=C([O-])[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1	 
CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)O1	ZINC000011919313	77/68/67/388776867	KEJGAYKWRDILTF-VAPHQMJDSA-N	0	260.286	CC	0.375	0	Anodyne	ref	CCAARN	CC1(C)OC[C@@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O)O1	 
O=C(O)[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O	ZINC000012649145	02/08/54/348020854	IIRYNZYKXMSCSC-WDEREUQCSA-N	-1	265.265	CC	0.701	0	Anodyne	ref	CCAARM	O=C([O-])[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O	 
O=C(O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O	ZINC000012649154	02/06/47/348020647	IIRYNZYKXMSCSC-GHMZBOCLSA-N	-1	265.265	CC	0.701	0	Anodyne	ref	CCAARM	O=C([O-])[C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O	 
O=C(O)[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O	ZINC000012649158	02/08/13/348020813	IIRYNZYKXMSCSC-MNOVXSKESA-N	-1	265.265	CC	0.701	0	Anodyne	ref	CCAARM	O=C([O-])[C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1O	 
Nc1nc(N)c2nc(CBr)cnc2n1	ZINC000013283609	21/37/90/560213790	MJRBZALCJHZGKR-UHFFFAOYSA-N	0	255.079	CC	0.479	0	Reactive	ref	CCGARN	Nc1nc(N)c2nc(CBr)cnc2n1	in-vitro
O=c1[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2nc1O	ZINC000014951272	19/85/49/285198549	GBWIZNYOJITVFI-UHFFFAOYSA-N	1	273.208	CC	0.723	2	Bother	low	CCBALO	O=c1[nH]c2cc(-n3cc[nH+]c3)c([N+](=O)[O-])cc2[nH]c1=O	in-vitro
O=c1[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2nc1O	ZINC000014951272	19/85/44/285198544	GBWIZNYOJITVFI-UHFFFAOYSA-N	0	273.208	CC	0.723	0	Bother	ref	CCBARN	O=c1[nH]c2cc(-n3ccnc3)c([N+](=O)[O-])cc2[nH]c1=O	in-vitro
CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC1=O	ZINC000015446217	04/11/41/348041141	CWRFSVAKVCSOPI-MRVPVSSYSA-N	0	257.286	CC	0.985	1	Anodyne	mid	CCAAMN	CCOC(=O)C1=C(O)CN(C(=O)OC(C)(C)C)C1	 
CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC1=O	ZINC000015446217	04/11/33/348041133	CWRFSVAKVCSOPI-MRVPVSSYSA-N	0	257.286	CC	0.985	0	Anodyne	ref	CCAARN	CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CC1=O	 
CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC1=O	ZINC000015446219	04/12/17/348041217	CWRFSVAKVCSOPI-QMMMGPOBSA-N	0	257.286	CC	0.985	1	Anodyne	mid	CCAAMN	CCOC(=O)C1=C(O)CN(C(=O)OC(C)(C)C)C1	 
CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC1=O	ZINC000015446219	04/12/14/348041214	CWRFSVAKVCSOPI-QMMMGPOBSA-N	0	257.286	CC	0.985	0	Anodyne	ref	CCAARN	CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC1=O	 
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
O=C1O[C@@H](CO)CN1c1ccc(N2CCOCC2)c(F)c1	ZINC000021298212	07/86/94/348078694	OLDRPBWULXUVTL-LLVKDONJSA-N	0	296.298	CC	0.98	0	Anodyne	ref	CCAARN	O=C1O[C@@H](CO)CN1c1ccc(N2CCOCC2)c(F)c1	 
NNc1ccc(CS(=O)(=O)N2CCCC2)cc1	ZINC000022009214	34/86/63/171348663	URINEQNRIFSXKT-UHFFFAOYSA-N	0	255.343	CC	0.898	0	Anodyne	ref	CCAARN	NNc1ccc(CS(=O)(=O)N2CCCC2)cc1	in-vitro
COC(=O)C(Oc1ccccc1OC)C(=O)OC	ZINC000022058103	35/12/68/171351268	SBUXKADXTZOBJV-UHFFFAOYSA-N	0	254.238	CC	0.789	0	Anodyne	ref	CCAARN	COC(=O)C(Oc1ccccc1OC)C(=O)OC	 
O=c1oc(=O)c2ccc3c(=O)oc(=O)c4ccc1c2c43	ZINC000022347605	22/76/65/285227665	YTVNOVQHSGMMOV-UHFFFAOYSA-N	0	268.18	CC	0.649	0	Bother	ref	CCBARN	O=c1oc(=O)c2ccc3c(=O)oc(=O)c4ccc1c2c43	 
O=C(OCc1ccccc1)N1CC[C@H](O)[C@@H](O)C1	ZINC000026898658	09/57/18/348095718	RNUMISHXYWFZCE-RYUDHWBXSA-N	0	251.282	CC	0.751	0	Anodyne	ref	CCABRN	O=C(OCc1ccccc1)N1CC[C@H](O)[C@@H](O)C1	 
CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	ZINC000035024354	15/43/34/348154334	AYMLQYFMYHISQO-QMMMGPOBSA-N	0	255.274	CC	0.93	2	Anodyne	low	CCAALN	CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	 
CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	ZINC000035024354	15/43/30/348154330	AYMLQYFMYHISQO-QMMMGPOBSA-N	0	255.274	CC	0.93	2	Anodyne	low	CCAALN	CC(C)(C)OC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	 
CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	ZINC000035024354	15/43/26/348154326	AYMLQYFMYHISQO-QMMMGPOBSA-N	-1	255.274	CC	0.93	1	Anodyne	mid	CCAAMM	CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	 
CC(C)(C)OC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O	ZINC000035024354	15/43/23/348154323	AYMLQYFMYHISQO-QMMMGPOBSA-N	-1	255.274	CC	0.93	0	Anodyne	ref	CCAARM	CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	 
CN1c2ccccc2[C@@H]2C(=O)N(C[C@@H]3CNC=N3)CC[C@@H]21	ZINC000035566684	21/83/85/277218385	NLTSRERDVMFSQD-CQDKDKBSSA-N	1	284.363	CC	0.821	0	Anodyne	ref	CCABRO	CN1c2ccccc2[C@@H]2C(=O)N(C[C@@H]3C[NH+]=CN3)CC[C@@H]21	 
COC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C	ZINC000084403372	92/67/07/290926707	NGHIOTWSWSQQNT-UHFFFAOYSA-N	-1	269.278	CC	0.72	0	Anodyne	ref	CCAARM	COC(=O)C1=C([O-])c2ccccc2S(=O)(=O)N1C	in-vitro
CN1c2ccccc2[C@@H]2C(=O)N(C[C@H]3CNC=N3)CC[C@H]21	ZINC000245190522	21/83/83/277218383	NLTSRERDVMFSQD-DFBGVHRSSA-N	1	284.363	CC	0.821	0	Anodyne	ref	CCABRO	CN1c2ccccc2[C@@H]2C(=O)N(C[C@H]3C[NH+]=CN3)CC[C@H]21	 
CN1c2ccccc2[C@@H]2C(=O)N(C[C@@H]3CNC=N3)CC[C@H]21	ZINC000245190523	94/38/84/273943884	NLTSRERDVMFSQD-GLQYFDAESA-N	1	284.363	CC	0.821	0	Anodyne	ref	CCABRO	CN1c2ccccc2[C@@H]2C(=O)N(C[C@@H]3C[NH+]=CN3)CC[C@H]21	 
CN1c2ccccc2[C@@H]2C(=O)N(C[C@H]3CNC=N3)CC[C@@H]21	ZINC000245190524	21/83/68/277218368	NLTSRERDVMFSQD-UGFHNGPFSA-N	1	284.363	CC	0.821	0	Anodyne	ref	CCABRO	CN1c2ccccc2[C@@H]2C(=O)N(C[C@H]3C[NH+]=CN3)CC[C@@H]21	 
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