C[C@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1	ZINC000000020252	68/74/04/401687404	LSLYOANBFKQKPT-PIGZYNQJSA-N	1	303.358	DE	2.058	0	Anodyne	ref	DEAARO	C[C@H](Cc1ccc(O)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1	world
C[C@@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1	ZINC000000057319	68/75/88/401687588	LSLYOANBFKQKPT-GTNSWQLSSA-N	1	303.358	DE	2.058	0	Anodyne	ref	DEAARO	C[C@@H](Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	world
C[C@H](Cc1ccc(O)cc1)NC[C@H](O)c1cc(O)cc(O)c1	ZINC000000057320	68/00/40/180680040	LSLYOANBFKQKPT-DIFFPNOSSA-N	1	303.358	DE	2.058	0	Anodyne	ref	DEAARO	C[C@H](Cc1ccc(O)cc1)[NH2+]C[C@H](O)c1cc(O)cc(O)c1	world
C[C@@H](Cc1ccc(O)cc1)NC[C@@H](O)c1cc(O)cc(O)c1	ZINC000000057321	68/76/06/401687606	LSLYOANBFKQKPT-APPDUMDISA-N	1	303.358	DE	2.058	0	Anodyne	ref	DEAARO	C[C@@H](Cc1ccc(O)cc1)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1	world
CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)OC[C@@H]2C	ZINC000000361136	69/57/27/401695727	TZSXJUSNOOBBOP-ZETCQYMHSA-N	0	309.268	DE	2.41	0	Anodyne	ref	DEAARN	CCOC(=O)c1cn2c3c(c(F)c(F)cc3c1=O)OC[C@@H]2C	in-vitro
COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N	ZINC000000410311	69/66/40/401696640	NFYQAEPHDGXJSY-UHFFFAOYSA-N	0	308.359	DE	2.087	1	Anodyne	mid	DEAAMN	COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N	 
COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N	ZINC000000410311	69/66/39/401696639	NFYQAEPHDGXJSY-UHFFFAOYSA-N	-1	308.359	DE	2.087	0	Anodyne	ref	DEAARM	COc1cc(S(=O)(=O)[N-]c2ccccc2)c(OC)cc1N	 
CC(C)NC[C@H](O)COc1ccc(CCOCC2CC2)cc1	ZINC000001530567	70/83/75/401708375	NWIUTZDMDHAVTP-KRWDZBQOSA-N	1	307.434	DE	2.393	0	Anodyne	ref	DEAARO	CC(C)[NH2+]C[C@H](O)COc1ccc(CCOCC2CC2)cc1	fda
CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1	ZINC000001530568	87/11/90/180871190	NWIUTZDMDHAVTP-QGZVFWFLSA-N	1	307.434	DE	2.393	0	Anodyne	ref	DEAARO	CC(C)[NH2+]C[C@@H](O)COc1ccc(CCOCC2CC2)cc1	fda
CC(=O)CC(=O)Nc1cc(C)c(NC(=O)CC(C)=O)cc1C	ZINC000001649130	70/90/65/401709065	NPISXGVUUHHCHZ-UHFFFAOYSA-N	0	304.346	DE	2.139	0	Anodyne	ref	DEAARN	CC(=O)CC(=O)Nc1cc(C)c(NC(=O)CC(C)=O)cc1C	 
Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1	ZINC000002526846	71/47/16/401714716	YXKMMRDKEKCERS-UHFFFAOYSA-N	0	324.793	DE	2.038	0	Mild	ref	DEEARN	Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1	in-vitro
CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)O)cc2)CC1	ZINC000002541486	39/94/70/278399470	JGOFKAHLQQITIG-UHFFFAOYSA-N	0	320.389	DE	2.438	2	Anodyne	low	DEAALN	CC(C)(C)OC(=O)N1CC[NH+](Cc2ccc(C(=O)[O-])cc2)CC1	 
CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)O)cc2)CC1	ZINC000002541486	39/94/68/278399468	JGOFKAHLQQITIG-UHFFFAOYSA-N	-1	320.389	DE	2.438	0	Anodyne	ref	DEAARM	CC(C)(C)OC(=O)N1CCN(Cc2ccc(C(=O)[O-])cc2)CC1	 
O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO	ZINC000003818726	04/72/91/181047291	NCNRHFGMJRPRSK-MDZDMXLPSA-N	-1	318.354	DE	2.006	1	Mild	mid	DEEAMM	O=C(/C=C/c1cccc(S(=O)(=O)[N-]c2ccccc2)c1)NO	fda
O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO	ZINC000003818726	04/72/88/181047288	NCNRHFGMJRPRSK-MDZDMXLPSA-N	0	318.354	DE	2.006	0	Mild	ref	DEEARN	O=C(/C=C/c1cccc(S(=O)(=O)Nc2ccccc2)c1)NO	fda
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC	ZINC000003860906	05/00/38/181050038	UYXTWWCETRIEDR-UHFFFAOYSA-N	0	302.367	DE	2.385	0	Anodyne	ref	DEAARN	CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC	investigational endogenous
Nc1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)cc1	ZINC000004520979	11/96/71/181119671	NZKTVPCPQIEVQT-VHEBQXMUSA-N	0	300.362	DE	2.475	0	Clean	ref	DECBRN	Nc1ccc(/N=N/c2ccc(N(CCO)CCO)cc2)cc1	 
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1	ZINC000004720974	69/96/12/281699612	KCEIVWKDBLAQKL-UHFFFAOYSA-N	-2	323.157	DE	2.353	1	Anodyne	mid	DEAAML	Cc1cc(=O)n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)[n-]1	 
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1	ZINC000004720974	69/96/07/281699607	KCEIVWKDBLAQKL-UHFFFAOYSA-N	-1	323.157	DE	2.353	0	Anodyne	ref	DEAARM	Cc1cc(=O)n(-c2cc(Cl)c(S(=O)(=O)[O-])cc2Cl)[nH]1	 
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000006827719	39/56/82/181395682	JGTNAGYHADQMCM-UHFFFAOYSA-N	-1	300.098	DE	2.3	0	Mild	ref	DEEARM	O=S(=O)([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	in-vitro
COC(=O)c1nc(Br)sc1Br	ZINC000008698520	75/52/37/401755237	JACHFCPPYOVTON-UHFFFAOYSA-N	0	300.959	DE	2.455	0	Anodyne	ref	DEAARN	COC(=O)c1nc(Br)sc1Br	 
O=C1Nc2cc(Br)cc(Br)c2C1=O	ZINC000014985961	30/27/33/280302733	UGFPBMXSBFXNBX-UHFFFAOYSA-N	-1	304.925	DE	2.346	3	Anodyne	high	DEAAHM	O=C1[N-]c2cc(Br)cc(Br)c2C1=O	 
O=C1Nc2cc(Br)cc(Br)c2C1=O	ZINC000014985961	30/27/20/280302720	UGFPBMXSBFXNBX-UHFFFAOYSA-N	0	304.925	DE	2.346	0	Anodyne	ref	DEAARN	O=C1Nc2cc(Br)cc(Br)c2C1=O	 
CS(=O)(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1	ZINC000019702160	13/74/52/182137452	MSVZMUILYMLJCF-UHFFFAOYSA-N	0	317.41	DE	2.436	0	Mild	ref	DEEARN	CS(=O)(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1	in-vitro
CCOC(=O)C1(C(=O)OCC)CC(OCc2ccccc2)C1	ZINC000019721397	13/86/05/182138605	OSQKNXLJUGYQHW-UHFFFAOYSA-N	0	306.358	DE	2.478	0	Anodyne	ref	DEAARN	CCOC(=O)C1(C(=O)OCC)CC(OCc2ccccc2)C1	 
CC(=O)O[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1	ZINC000021982886	22/18/02/278221802	UXAJYQMKDOKJIF-QWHCGFSZSA-N	0	305.33	DE	2.437	0	Anodyne	ref	DEABRN	CC(=O)O[C@H]1C(=O)N(C(=O)OC(C)(C)C)[C@H]1c1ccccc1	 
N=C(N)CC(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1	ZINC000021999739	30/30/00/182303000	QNBUHYPZICYGBI-UHFFFAOYSA-N	1	323.396	DE	2.329	2	Anodyne	low	DEAALO	NC(N)=CC(=O)OC1C[NH+](C(c2ccccc2)c2ccccc2)C1	 
N=C(N)CC(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1	ZINC000021999739	30/29/98/182302998	QNBUHYPZICYGBI-UHFFFAOYSA-N	0	323.396	DE	2.329	0	Anodyne	ref	DEAARN	NC(N)=CC(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1	 
CC(=O)OC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1	ZINC000026892499	84/28/17/401842817	NGABCYSYENPREI-NEPJUHHUSA-N	0	302.367	DE	2.191	0	Anodyne	ref	DEAARN	CC(=O)OC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1	 
CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O	ZINC000028572103	85/22/27/401852227	BXNMTOQRYBFHNZ-UHFFFAOYSA-N	0	314.389	DE	2.474	0	Anodyne	ref	DEAARN	CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)O	investigational
CC(=O)CC(=O)Nc1cc(Cl)c(NC(=O)CC(C)=O)cc1C	ZINC000033985931	89/27/07/401892707	BXICAEQXJKTNSD-UHFFFAOYSA-N	0	324.764	DE	2.484	0	Anodyne	ref	DEABRN	CC(=O)CC(=O)Nc1cc(Cl)c(NC(=O)CC(C)=O)cc1C	 
CCOC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)OC(C)(C)C	ZINC000034235413	73/09/86/182730986	YGUWRFUPGXSHNX-ZDUSSCGKSA-N	0	308.378	DE	2.268	0	Clean	ref	DECARN	CCOC(=O)[C@H](Cc1ccc(N)cc1)NC(=O)OC(C)(C)C	 
Cc1ccc(S(=O)(=O)OCCNC(=O)OC(C)(C)C)cc1	ZINC000034466158	62/12/40/525621240	OWNIGLWHXOENAA-UHFFFAOYSA-N	0	315.391	DE	2.225	0	Mild	ref	DEEARN	Cc1ccc(S(=O)(=O)OCCNC(=O)OC(C)(C)C)cc1	 
Brc1cnc2[nH]cc(I)c2n1	ZINC000035269812	89/76/64/401897664	ULGMTONBTOMHOK-UHFFFAOYSA-N	0	323.919	DE	2.325	0	Anodyne	ref	DEAARN	Brc1cnc2[nH]cc(I)c2n1	 
COc1ccc(I)nc1Br	ZINC000035270316	32/28/45/286322845	LHDNVVCKJSWJKM-UHFFFAOYSA-N	0	313.92	DE	2.457	0	Anodyne	ref	DEAARN	COc1ccc(I)nc1Br	 
O=C1c2ccccc2C(=O)N1C[C@H]1C[C@]1(C(=O)O)c1ccccc1	ZINC000038207888	99/59/35/182995935	XWJCCJTWOLBUSW-YJYMSZOUSA-N	-1	321.332	DE	2.325	0	Anodyne	ref	DEABRM	O=C1c2ccccc2C(=O)N1C[C@H]1C[C@]1(C(=O)[O-])c1ccccc1	 
O=C1C[C@H]2[C@H](C[C@@H](O)[C@@H]2CC[C@@H](O)CCc2ccccc2)O1	ZINC000038440322	67/57/27/331675727	CQVHXVLSHMRWEC-UTSKFRMZSA-N	0	304.386	DE	2.073	0	Anodyne	ref	DEAARN	O=C1C[C@H]2[C@H](C[C@@H](O)[C@@H]2CC[C@@H](O)CCc2ccccc2)O1	 
O=S(=O)(c1ccccc1)C(F)(F)I	ZINC000038879901	47/08/98/296470898	LIPDDCLPIKKOTB-UHFFFAOYSA-N	0	318.082	DE	2.446	0	Anodyne	ref	DEAARN	O=S(=O)(c1ccccc1)C(F)(F)I	 
C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O	ZINC000072190123	07/39/23/191073923	BHJIBOFHEFDSAU-LBPRGKRZSA-N	0	302.349	DE	2.368	1	Anodyne	mid	DEAAMN	C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O	investigational
C[C@H](NCc1ccc(OCc2ccccc2F)cc1)C(N)=O	ZINC000072190123	07/39/21/191073921	BHJIBOFHEFDSAU-LBPRGKRZSA-N	1	302.349	DE	2.368	0	Anodyne	ref	DEAARO	C[C@H]([NH2+]Cc1ccc(OCc2ccccc2F)cc1)C(N)=O	investigational
O=C(O)[C@H](c1ccc([N+](=O)[O-])cc1)[S@](=O)Cc1ccco1	ZINC000077028690	07/29/15/185072915	DNKPBQVNNBANEQ-QKVFXAPYSA-N	-1	309.299	DE	2.262	0	Bother	ref	DEBARM	O=C([O-])[C@H](c1ccc([N+](=O)[O-])cc1)[S@](=O)Cc1ccco1	 
O=C(O)[C@H](c1ccc([N+](=O)[O-])cc1)[S@@](=O)Cc1ccco1	ZINC000077028696	07/29/90/185072990	DNKPBQVNNBANEQ-LAJNKCICSA-N	-1	309.299	DE	2.262	0	Bother	ref	DEBARM	O=C([O-])[C@H](c1ccc([N+](=O)[O-])cc1)[S@@](=O)Cc1ccco1	 
O=C(O)[C@@H](c1ccc([N+](=O)[O-])cc1)[S@](=O)Cc1ccco1	ZINC000077028701	07/26/57/185072657	DNKPBQVNNBANEQ-GTJPDFRWSA-N	-1	309.299	DE	2.262	0	Bother	ref	DEBARM	O=C([O-])[C@@H](c1ccc([N+](=O)[O-])cc1)[S@](=O)Cc1ccco1	 
O=C(O)[C@@H](c1ccc([N+](=O)[O-])cc1)[S@@](=O)Cc1ccco1	ZINC000077028706	07/27/79/185072779	DNKPBQVNNBANEQ-XUSGNXJCSA-N	-1	309.299	DE	2.262	0	Bother	ref	DEBARM	O=C([O-])[C@@H](c1ccc([N+](=O)[O-])cc1)[S@@](=O)Cc1ccco1	 
COc1ccc2nc(-n3cc(C)c(=O)c(C)c3C(=O)O)[nH]c2c1	ZINC000077294135	27/94/52/295279452	CDVIAIZPAAQCEE-UHFFFAOYSA-N	-1	313.313	DE	2.037	1	Anodyne	mid	DEAAMM	COc1ccc2nc(-n3cc(C)c(=O)c(C)c3C(=O)[O-])[nH]c2c1	in-vitro
COc1ccc2nc(-n3cc(C)c(=O)c(C)c3C(=O)O)[nH]c2c1	ZINC000077294135	27/94/49/295279449	CDVIAIZPAAQCEE-UHFFFAOYSA-N	-1	313.313	DE	2.037	0	Anodyne	ref	DEAARM	COc1ccc2[nH]c(-n3cc(C)c(=O)c(C)c3C(=O)[O-])nc2c1	in-vitro
CNC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)c1ccccc1	ZINC000081991163	35/14/99/192351499	ZXULXMJUEFTWLC-HNNXBMFYSA-N	0	319.382	DE	2.188	0	Mild	ref	DEEBRN	CNC(=O)[C@@H](OS(=O)(=O)c1ccc(C)cc1)c1ccccc1	 
FC(F)(I)I	ZINC000095707741	12/18/09/303121809	SOEBNUZZZSSRNB-UHFFFAOYSA-N	0	303.815	DE	2.407	0	Anodyne	ref	DEAARN	FC(F)(I)I