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
CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)O	ZINC000000034475	67/31/36/180673136	GGXQUHCKQXDDGR-VIFPVBQESA-N	-1	315.376	DD	1.079	0	Anodyne	ref	DDAARM	CC(C)[C@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)[O-]	 
CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)O	ZINC000000034476	61/51/61/406615161	GGXQUHCKQXDDGR-SECBINFHSA-N	-1	315.376	DD	1.079	0	Anodyne	ref	DDAARM	CC(C)[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)[O-]	 
COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC	ZINC000000051741	89/35/55/264893555	PVSHQHZHTSCVJJ-UHFFFAOYSA-N	0	314.37	DD	1.922	0	Reactive	ref	DDGARN	COc1ccc(C2C(C#N)=C(N)SC(N)=C2C#N)cc1OC	 
Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)O)cc1	ZINC000000053903	61/87/34/406618734	CGRCVIZBNRUWLY-HNNXBMFYSA-N	-1	319.382	DD	1.969	0	Anodyne	ref	DDAARM	Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1	in-vitro biogenic
Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)O)cc1	ZINC000000053904	61/82/64/406618264	CGRCVIZBNRUWLY-OAHLLOKOSA-N	-1	319.382	DD	1.969	0	Anodyne	ref	DDAARM	Cc1ccc(S(=O)(=O)N[C@H](Cc2ccccc2)C(=O)[O-])cc1	in-vitro biogenic
O=C(O)c1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1	ZINC000000068827	25/19/29/304251929	RQQWSBAUSJDYFA-UHFFFAOYSA-N	-2	311.249	DD	1.884	0	Anodyne	ref	DDAARL	O=C([O-])c1cccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)c1	 
O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccs1	ZINC000000087730	62/01/45/406620145	NQNOZBXLAORQQT-NSHDSACASA-N	-2	311.384	DD	1.722	3	Anodyne	high	DDAAHL	O=C([O-])[C@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1	 
O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cccs1	ZINC000000087730	62/01/36/406620136	NQNOZBXLAORQQT-NSHDSACASA-N	-1	311.384	DD	1.722	0	Anodyne	ref	DDAARM	O=C([O-])[C@H](Cc1ccccc1)NS(=O)(=O)c1cccs1	 
O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccs1	ZINC000000087734	61/99/70/406619970	NQNOZBXLAORQQT-LLVKDONJSA-N	-2	311.384	DD	1.722	3	Anodyne	high	DDAAHL	O=C([O-])[C@@H](Cc1ccccc1)[N-]S(=O)(=O)c1cccs1	 
O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccs1	ZINC000000087734	61/99/57/406619957	NQNOZBXLAORQQT-LLVKDONJSA-N	-1	311.384	DD	1.722	0	Anodyne	ref	DDAARM	O=C([O-])[C@@H](Cc1ccccc1)NS(=O)(=O)c1cccs1	 
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
Cc1nc(N2CCN(C)CC2)c2c(C)c(C(=O)O)sc2n1	ZINC000000109968	53/76/95/291537695	FVVVEFXLUZSIRV-UHFFFAOYSA-N	-1	306.391	DD	1.758	1	Anodyne	mid	DDAAMM	Cc1nc(N2CCN(C)CC2)c2c(C)c(C(=O)[O-])sc2n1	 
Cc1nc(N2CCN(C)CC2)c2c(C)c(C(=O)O)sc2n1	ZINC000000109968	53/76/90/291537690	FVVVEFXLUZSIRV-UHFFFAOYSA-N	0	306.391	DD	1.758	0	Anodyne	ref	DDAARN	Cc1nc(N2CC[NH+](C)CC2)c2c(C)c(C(=O)[O-])sc2n1	 
O=C(O)c1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)cc1	ZINC000000138898	24/65/92/304246592	PRBOQCWKGNKHPS-UHFFFAOYSA-N	-2	311.249	DD	1.884	0	Anodyne	ref	DDAARL	O=C([O-])c1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1	 
COc1ccc(S(=O)(=O)N(C)CC(=O)O)c2ccccc12	ZINC000000141506	62/71/17/406627117	JOQZEDOWCDROMG-UHFFFAOYSA-N	-1	309.343	DD	1.553	0	Anodyne	ref	DDAARM	COc1ccc(S(=O)(=O)N(C)CC(=O)[O-])c2ccccc12	 
COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)O	ZINC000000167786	62/63/30/406626330	WXDBKOZZSNCQPH-UHFFFAOYSA-N	-1	313.375	DD	1.814	0	Anodyne	ref	DDAARM	COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)[O-]	 
COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)O	ZINC000000167796	18/78/41/295187841	SKOOSLKSZKOIFG-UHFFFAOYSA-N	-1	313.375	DD	1.958	0	Anodyne	ref	DDAARM	COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)[O-]	 
O=C(O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	ZINC000000169238	62/61/31/406626131	WQUWIRWFTDFGFT-UHFFFAOYSA-N	-1	303.767	DD	1.825	0	Anodyne	ref	DDAARM	O=C([O-])C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1	 
COc1cccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)c1	ZINC000000182811	62/82/09/406628209	NKMFTDDYOPMJGL-UHFFFAOYSA-N	-1	321.354	DD	1.975	0	Anodyne	ref	DDAARM	COc1cccc(N(CC(=O)[O-])S(=O)(=O)c2ccccc2)c1	 
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21	ZINC000000184452	62/94/19/406629419	CWGUZPQPISQBPV-UHFFFAOYSA-N	0	320.32	DD	1.695	2	Anodyne	low	DDAALN	CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21	 
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCOCC3)cc21	ZINC000000184452	62/94/17/406629417	CWGUZPQPISQBPV-UHFFFAOYSA-N	-1	320.32	DD	1.695	0	Anodyne	ref	DDAARM	CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCOCC3)cc21	 
CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)O)ccc21	ZINC000000265065	63/74/30/406637430	LYKPOFRVNYMZGB-UHFFFAOYSA-N	-1	311.359	DD	1.234	0	Anodyne	ref	DDAARM	CCC(=O)N1CCc2cc(S(=O)(=O)CCC(=O)[O-])ccc21	 
O=C(O)C1CCC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1	ZINC000000303378	03/78/68/304037868	OYSVLSUFXVYDTO-UHFFFAOYSA-N	-1	318.285	DD	1.834	0	Bother	ref	DDBARM	O=C([O-])C1CCC(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)CC1	 
COC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	ZINC000000317704	63/92/48/406639248	RCRZWCLHONYIOF-UHFFFAOYSA-N	0	312.174	DD	1.932	0	Anodyne	ref	DDAARN	COC(=O)CN(c1ccc(Cl)c(Cl)c1)S(C)(=O)=O	 
N#CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000000375429	64/30/20/406643020	YYEZAZSGBIPTHO-UHFFFAOYSA-N	0	322.371	DD	1.796	2	Mild	low	DDEALN	N#CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	 
N#CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1	ZINC000000375429	64/30/14/406643014	YYEZAZSGBIPTHO-UHFFFAOYSA-N	-1	322.371	DD	1.796	0	Mild	ref	DDEARM	N#CCC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1	 
COC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	ZINC000000379260	64/21/75/406642175	KQPNEBRJBGCJDP-UHFFFAOYSA-N	0	322.18	DD	1.388	0	Anodyne	ref	DDAARN	COC(=O)CN(c1cccc(Br)c1)S(C)(=O)=O	 
COC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	ZINC000000379740	64/14/13/406641413	KIHDMQGBFAAMCM-UHFFFAOYSA-N	0	312.174	DD	1.932	0	Anodyne	ref	DDAARN	COC(=O)CN(c1cc(Cl)cc(Cl)c1)S(C)(=O)=O	 
COC(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	ZINC000000379750	64/31/24/406643124	IAGLIPPTIPJZHK-UHFFFAOYSA-N	0	307.755	DD	1.288	0	Anodyne	ref	DDAARN	COC(=O)CN(c1ccc(OC)c(Cl)c1)S(C)(=O)=O	 
COC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	ZINC000000380003	64/52/82/406645282	CEIUBGFOZQVOFN-UHFFFAOYSA-N	0	311.281	DD	1.644	0	Anodyne	ref	DDAARN	COC(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O	 
COC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	ZINC000000450211	79/50/74/180795074	ZUNXFAXERLOBDJ-UHFFFAOYSA-N	0	322.18	DD	1.388	0	Anodyne	ref	DDAARN	COC(=O)CN(c1ccc(Br)cc1)S(C)(=O)=O	 
COC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	ZINC000000459906	65/14/25/406651425	OLJVSYVPQCLZEV-UHFFFAOYSA-N	0	312.174	DD	1.932	0	Anodyne	ref	DDAARN	COC(=O)CN(c1cc(Cl)ccc1Cl)S(C)(=O)=O	 
Cc1cc(N(CC(=O)O)S(C)(=O)=O)ccc1Br	ZINC000000581086	65/55/54/406655554	YLWSJYZXOZXEIQ-UHFFFAOYSA-N	-1	322.18	DD	1.608	0	Anodyne	ref	DDAARM	Cc1cc(N(CC(=O)[O-])S(C)(=O)=O)ccc1Br	 
COC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	ZINC000000582683	82/63/09/180826309	WWPSMQXCKTVPBY-UHFFFAOYSA-N	0	312.174	DD	1.932	0	Anodyne	ref	DDAARN	COC(=O)CN(c1ccc(Cl)cc1Cl)S(C)(=O)=O	 
O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(C(=O)O)cc1	ZINC000000620727	65/87/08/406658708	IIDVFIODDVOIGB-UHFFFAOYSA-N	-1	312.281	DD	1.931	0	Anodyne	ref	DDAARM	O=C(Cn1c(=O)oc2ccccc21)Nc1ccc(C(=O)[O-])cc1	 
COC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	ZINC000000858416	65/84/47/406658447	JRGIBVJKXPAZNS-UHFFFAOYSA-N	0	312.174	DD	1.932	0	Anodyne	ref	DDAARN	COC(=O)CN(c1cccc(Cl)c1Cl)S(C)(=O)=O	 
CCOC(=O)Cn1nc(Br)nc1Br	ZINC000001406243	66/90/78/406669078	FUFDVZGJGRFZMP-UHFFFAOYSA-N	0	312.949	DD	1.366	0	Anodyne	ref	DDAARN	CCOC(=O)Cn1nc(Br)nc1Br	 
COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)cc1	ZINC000001618828	87/99/81/180879981	XJVMWSBOCNRPNF-UHFFFAOYSA-N	-1	321.354	DD	1.975	0	Anodyne	ref	DDAARM	COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccccc2)cc1	 
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
Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1	ZINC000001742360	67/79/57/406677957	ANAOJFLIRAIMCA-UHFFFAOYSA-N	0	311.348	DD	1.759	0	Bother	ref	DDBARN	Nc1nnc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)s1	 
O=S(=O)(O)c1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1	ZINC000001866983	68/21/38/406682138	ABSXMLODUTXQDJ-UHFFFAOYSA-N	-2	314.34	DD	1.847	0	Anodyne	ref	DDAARL	O=S(=O)([O-])c1ccc(-c2ccc(S(=O)(=O)[O-])cc2)cc1	 
O=C(O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O	ZINC000002117362	17/17/23/304171723	JSHKCLVDTGIHEU-AWEZNQCLSA-N	-1	310.309	DD	1.558	0	Anodyne	ref	DDAARM	O=C([O-])[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O	 
O=C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21	ZINC000002500668	68/97/91/406689791	TXVSPUSIUGUYPS-UHFFFAOYSA-N	0	320.304	DD	1.512	0	Anodyne	ref	DDAARN	O=C1C(=O)N(CCN2C(=O)c3ccccc3C2=O)c2ccccc21	 
O=C(CN1C(=O)C(=O)c2ccccc21)NCCOc1ccccc1	ZINC000002501039	69/02/63/406690263	NWKAHPLQCQYVPU-UHFFFAOYSA-N	0	324.336	DD	1.411	0	Anodyne	ref	DDAARN	O=C(CN1C(=O)C(=O)c2ccccc21)NCCOc1ccccc1	 
Cc1nn(CSc2nnc(C(F)F)n2N)c(C)c1[N+](=O)[O-]	ZINC000002554034	68/96/55/406689655	UDSNNHAUPITKHR-UHFFFAOYSA-N	0	319.297	DD	1.401	0	Bother	ref	DDBARN	Cc1nn(CSc2nnc(C(F)F)n2N)c(C)c1[N+](=O)[O-]	 
CCOC(=O)CN1C(=O)C(=O)c2cc(Br)ccc21	ZINC000002746316	95/17/63/180951763	IYZPLJFDCGFCGV-UHFFFAOYSA-N	0	312.119	DD	1.542	0	Anodyne	ref	DDAARN	CCOC(=O)CN1C(=O)C(=O)c2cc(Br)ccc21	 
O=C(O)c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1	ZINC000002841554	70/35/29/406703529	SZXYUCMJXHGNGH-UHFFFAOYSA-N	-1	317.322	DD	1.73	0	Anodyne	ref	DDAARM	O=C([O-])c1ccc(CN2C(=O)c3ccccc3S2(=O)=O)cc1	 
O=C(O)CCNS(=O)(=O)c1ccc(Br)s1	ZINC000002927918	70/74/58/406707458	HOYOGYSUBWGBCP-UHFFFAOYSA-N	-2	314.182	DD	1.264	3	Anodyne	high	DDAAHL	O=C([O-])CC[N-]S(=O)(=O)c1ccc(Br)s1	 
O=C(O)CCNS(=O)(=O)c1ccc(Br)s1	ZINC000002927918	70/74/45/406707445	HOYOGYSUBWGBCP-UHFFFAOYSA-N	-1	314.182	DD	1.264	0	Anodyne	ref	DDAARM	O=C([O-])CCNS(=O)(=O)c1ccc(Br)s1	 
CN(CC(=O)O)S(=O)(=O)c1ccc(Br)s1	ZINC000002927935	97/06/27/180970627	YGQMCSUBRSQODB-UHFFFAOYSA-N	-1	314.182	DD	1.216	0	Anodyne	ref	DDAARM	CN(CC(=O)[O-])S(=O)(=O)c1ccc(Br)s1	 
CCCCNC(=O)c1sc(SCC(=O)OCC)nc1N	ZINC000002944705	61/66/83/190616683	WGXPGAZVGFTGPH-UHFFFAOYSA-N	0	317.436	DD	1.91	0	Anodyne	ref	DDAARN	CCCCNC(=O)c1sc(SCC(=O)OCC)nc1N	 
CS(=O)(=O)N(CC(=O)O)c1ccccc1Br	ZINC000002959989	70/82/87/406708287	AQYURAJHZZPYKN-UHFFFAOYSA-N	-1	308.153	DD	1.3	0	Anodyne	ref	DDAARM	CS(=O)(=O)N(CC(=O)[O-])c1ccccc1Br	 
Nc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1	ZINC000003370409	01/21/74/181012174	MKHXZNPDOPKXTL-UHFFFAOYSA-N	0	306.372	DD	1.509	0	Anodyne	ref	DDAARN	Nc1nnc(SCCN2C(=O)c3ccccc3C2=O)s1	 
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCNCC1	ZINC000003884188	03/31/08/275033108	ADMOXSJPOKMGFZ-UHFFFAOYSA-N	0	320.227	DD	1.931	3	Bother	high	DDBAHN	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCNCC1	 
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCNCC1	ZINC000003884188	03/31/04/275033104	ADMOXSJPOKMGFZ-UHFFFAOYSA-N	1	320.227	DD	1.931	0	Bother	ref	DDBARO	O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CC[NH2+]CC1	 
O=[N+]([O-])c1ccc(N2CCNCC2)cc1NC[C@@H]1CCCO1	ZINC000004140714	72/27/39/406722739	NBQUAKXLTFLOAI-ZDUSSCGKSA-N	0	306.366	DD	1.595	3	Bother	high	DDBAHN	O=[N+]([O-])c1ccc(N2CCNCC2)cc1NC[C@@H]1CCCO1	 
O=[N+]([O-])c1ccc(N2CCNCC2)cc1NC[C@@H]1CCCO1	ZINC000004140714	72/27/29/406722729	NBQUAKXLTFLOAI-ZDUSSCGKSA-N	0	306.366	DD	1.595	0	Bother	ref	DDBARN	O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NC[C@@H]1CCCO1	 
O=[N+]([O-])c1ccc(N2CCNCC2)cc1NC[C@H]1CCCO1	ZINC000004140715	72/40/45/406724045	NBQUAKXLTFLOAI-CYBMUJFWSA-N	0	306.366	DD	1.595	3	Bother	high	DDBAHN	O=[N+]([O-])c1ccc(N2CCNCC2)cc1NC[C@H]1CCCO1	 
O=[N+]([O-])c1ccc(N2CCNCC2)cc1NC[C@H]1CCCO1	ZINC000004140715	72/40/37/406724037	NBQUAKXLTFLOAI-CYBMUJFWSA-N	0	306.366	DD	1.595	0	Bother	ref	DDBARN	O=[N+]([O-])c1ccc(N2CC[NH2+]CC2)cc1NC[C@H]1CCCO1	 
Cc1cc(C)n(-c2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1	ZINC000004184114	23/41/24/301234124	JMJWFMJOTXNCFI-UHFFFAOYSA-N	0	301.35	DD	1.807	3	Bother	high	DDBAHN	Cc1cc(C)n(-c2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1	 
Cc1cc(C)n(-c2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1	ZINC000004184114	23/41/18/301234118	JMJWFMJOTXNCFI-UHFFFAOYSA-N	1	301.35	DD	1.807	0	Bother	ref	DDBARO	Cc1cc(C)n(-c2cc(N3CC[NH2+]CC3)ccc2[N+](=O)[O-])n1	 
O=C1Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2C1=O	ZINC000004194965	08/37/03/181083703	VTPAKCGQCUMCNI-UHFFFAOYSA-N	-1	308.359	DD	1.432	3	Anodyne	high	DDAAHM	O=C1[N-]c2ccc(S(=O)(=O)NC3CCCCC3)cc2C1=O	 
O=C1Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2C1=O	ZINC000004194965	08/36/99/181083699	VTPAKCGQCUMCNI-UHFFFAOYSA-N	0	308.359	DD	1.432	0	Anodyne	ref	DDAARN	O=C1Nc2ccc(S(=O)(=O)NC3CCCCC3)cc2C1=O	 
O=S(=O)(c1ccc(N2CCNCC2)cc1)N1CCCCC1	ZINC000004245554	72/21/88/406722188	FPONFHYRKJJMCN-UHFFFAOYSA-N	0	309.435	DD	1.271	3	Anodyne	high	DDAAHN	O=S(=O)(c1ccc(N2CCNCC2)cc1)N1CCCCC1	 
O=S(=O)(c1ccc(N2CCNCC2)cc1)N1CCCCC1	ZINC000004245554	72/21/79/406722179	FPONFHYRKJJMCN-UHFFFAOYSA-N	0	309.435	DD	1.271	0	Anodyne	ref	DDAARN	O=S(=O)(c1ccc(N2CC[NH2+]CC2)cc1)N1CCCCC1	 
CCn1nc(C)c(S(=O)(=O)N2CCC(C(=O)O)CC2)c1C	ZINC000004294534	09/36/28/181093628	IQLHRFVHVIEJGI-UHFFFAOYSA-N	-1	315.395	DD	1.005	0	Anodyne	ref	DDAARM	CCn1nc(C)c(S(=O)(=O)N2CCC(C(=O)[O-])CC2)c1C	 
COc1ccc(F)cc1S(=O)(=O)N(C)CCCC(=O)O	ZINC000004343623	72/34/87/406723487	OBPDOUPTGXRCHI-UHFFFAOYSA-N	-1	305.327	DD	1.32	0	Anodyne	ref	DDAARM	COc1ccc(F)cc1S(=O)(=O)N(C)CCCC(=O)[O-]	 
O=C(O)Cn1nc(-c2ccc(Br)cc2)ccc1=O	ZINC000004542273	12/23/85/181122385	NMSSCFWIRVIXNK-UHFFFAOYSA-N	-1	309.119	DD	1.757	0	Anodyne	ref	DDAARM	O=C([O-])Cn1nc(-c2ccc(Br)cc2)ccc1=O	 
C[C@@H]1CC(S(=O)(=O)N2CCC(C(=O)O)CC2)C[C@H](C)C1	ZINC000004670188	72/91/09/299729109	HEBMTWRHIVRPRG-QYJAPNMZSA-N	-1	303.424	DD	1.937	0	Anodyne	ref	DDAARM	C[C@@H]1CC(S(=O)(=O)N2CCC(C(=O)[O-])CC2)C[C@H](C)C1	 
C[C@@H]1CC(S(=O)(=O)N2CCC(C(=O)O)CC2)C[C@@H](C)C1	ZINC000004670189	28/98/54/296289854	HEBMTWRHIVRPRG-QWRGUYRKSA-N	-1	303.424	DD	1.937	0	Anodyne	ref	DDAARM	C[C@@H]1CC(S(=O)(=O)N2CCC(C(=O)[O-])CC2)C[C@@H](C)C1	 
C[C@H]1CC(S(=O)(=O)N2CCC(C(=O)O)CC2)C[C@H](C)C1	ZINC000004670190	72/91/64/299729164	HEBMTWRHIVRPRG-GHMZBOCLSA-N	-1	303.424	DD	1.937	0	Anodyne	ref	DDAARM	C[C@H]1CC(S(=O)(=O)N2CCC(C(=O)[O-])CC2)C[C@H](C)C1	 
O=C1C(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccccc21	ZINC000004694472	13/77/69/181137769	DJZOGPBLSUIJPY-UHFFFAOYSA-N	0	320.348	DD	1.801	0	Anodyne	ref	DDAARN	O=C1C(=O)N(CC(=O)N2CCc3ccccc3C2)c2ccccc21	in-vitro biogenic
Nc1ccccc1C(=O)N1CCN(C(=O)c2ccccc2)CC1	ZINC000004708925	14/06/87/181140687	IOUCYGJZRTZVOW-UHFFFAOYSA-N	0	309.369	DD	1.867	0	Anodyne	ref	DDAARN	Nc1ccccc1C(=O)N1CCN(C(=O)c2ccccc2)CC1	 
COc1ccccc1N(CC(=O)O)S(=O)(=O)c1ccccc1	ZINC000004719354	14/15/88/181141588	QQKFAQINLULDHL-UHFFFAOYSA-N	-1	321.354	DD	1.975	0	Anodyne	ref	DDAARM	COc1ccccc1N(CC(=O)[O-])S(=O)(=O)c1ccccc1	 
CCOC(=O)[C@@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O	ZINC000004719359	14/19/64/181141964	HUQNIFGNTHZHOL-SNVBAGLBSA-N	0	301.364	DD	1.413	0	Anodyne	ref	DDAARN	CCOC(=O)[C@@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O	 
CCOC(=O)[C@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O	ZINC000004719360	14/19/54/181141954	HUQNIFGNTHZHOL-JTQLQIEISA-N	0	301.364	DD	1.413	0	Anodyne	ref	DDAARN	CCOC(=O)[C@H](C)N(c1ccc(OC)cc1)S(C)(=O)=O	 
COc1ccc(Cl)cc1N([C@@H](C)C(=O)O)S(C)(=O)=O	ZINC000004777327	15/12/47/181151247	FJRHBYIPMKFRIW-ZETCQYMHSA-N	-1	307.755	DD	1.588	0	Anodyne	ref	DDAARM	COc1ccc(Cl)cc1N([C@@H](C)C(=O)[O-])S(C)(=O)=O	 
COc1ccc(Cl)cc1N([C@H](C)C(=O)O)S(C)(=O)=O	ZINC000004777328	15/11/42/181151142	FJRHBYIPMKFRIW-SSDOTTSWSA-N	-1	307.755	DD	1.588	0	Anodyne	ref	DDAARM	COc1ccc(Cl)cc1N([C@H](C)C(=O)[O-])S(C)(=O)=O	 
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ncccn2)CC1	ZINC000004905946	11/20/73/283112073	XGJOHLYEXNKVTD-UHFFFAOYSA-N	0	310.317	DD	1.583	0	Mild	ref	DDEARN	N#Cc1cc([N+](=O)[O-])ccc1N1CCN(c2ncccn2)CC1	 
CS(=O)(=O)N(CC(=O)O)c1cccc(Br)c1	ZINC000004982957	18/34/17/181183417	AMKAALQIAFTAFD-UHFFFAOYSA-N	-1	308.153	DD	1.3	0	Anodyne	ref	DDAARM	CS(=O)(=O)N(CC(=O)[O-])c1cccc(Br)c1	 
CS(=O)(=O)N(CC(=O)O)c1ccc(Br)cc1	ZINC000004995335	18/73/49/181187349	HPPVMNBRJXQJIL-UHFFFAOYSA-N	-1	308.153	DD	1.3	0	Anodyne	ref	DDAARM	CS(=O)(=O)N(CC(=O)[O-])c1ccc(Br)cc1	 
O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O	ZINC000005368543	23/54/35/181235435	FMMCKONUOQGALJ-AIEDFZFUSA-N	-1	313.353	DD	1.713	0	Anodyne	ref	DDAARM	O=C([O-])[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O	 
O=C(O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O	ZINC000005368544	23/50/42/181235042	FMMCKONUOQGALJ-KHMAMNHCSA-N	-1	313.353	DD	1.713	0	Anodyne	ref	DDAARM	O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@H]2C1=O	 
O=C(O)[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O	ZINC000005368545	17/14/80/304171480	FMMCKONUOQGALJ-AICCOOGYSA-N	-1	313.353	DD	1.713	0	Anodyne	ref	DDAARM	O=C([O-])[C@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O	 
O=C(O)[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O	ZINC000005368546	23/53/71/181235371	FMMCKONUOQGALJ-SEBNEYGDSA-N	-1	313.353	DD	1.713	0	Anodyne	ref	DDAARM	O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)[C@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O	 
NCCc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1	ZINC000005648292	26/78/56/181267856	VTPQAIVDJPTZRK-UHFFFAOYSA-N	1	316.426	DD	1.935	0	Anodyne	ref	DDAARO	[NH3+]CCc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1	 
CCOC(=O)c1c(NC(=O)CC#N)sc(C(=O)N(C)C)c1C	ZINC000006047043	30/80/04/181308004	MJFDZBKJWWADMF-UHFFFAOYSA-N	0	323.374	DD	1.787	0	Mild	ref	DDEARN	CCOC(=O)c1c(NC(=O)CC#N)sc(C(=O)N(C)C)c1C	 
COC(=O)c1c(NC(=O)CC#N)sc(C(=O)N(C)C)c1C	ZINC000006254127	32/31/23/181323123	UBAQWQYIGCRMGF-UHFFFAOYSA-N	0	309.347	DD	1.397	0	Mild	ref	DDEARN	COC(=O)c1c(NC(=O)CC#N)sc(C(=O)N(C)C)c1C	 
COc1ccc(/C=C/C(=O)O)cc1Cn1cc([N+](=O)[O-])cn1	ZINC000006406578	33/84/77/181338477	XGUBWDYKUHBGMM-HWKANZROSA-N	-1	303.274	DD	1.946	0	Bother	ref	DDBARM	COc1ccc(/C=C/C(=O)[O-])cc1Cn1cc([N+](=O)[O-])cn1	 
COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)O)C2=O)cc1	ZINC000006624015	36/23/91/181362391	ICLUIIGOEHRLPK-LBPRGKRZSA-N	-1	306.318	DD	1.023	0	Anodyne	ref	DDAARM	COc1ccc(CCN2C(=O)N[C@@H](CCC(=O)[O-])C2=O)cc1	 
O=C(O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O	ZINC000006624118	36/22/17/181362217	TUVGVNUCGYRIBL-ZDUSSCGKSA-N	-1	315.329	DD	1.496	0	Anodyne	ref	DDAARM	O=C([O-])CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccccc23)C1=O	 
O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ncnc2[nH]cnc12	ZINC000006624126	36/22/81/181362281	GKAZDIDTEUPDLX-LBPRGKRZSA-N	-1	322.328	DD	1.942	1	Anodyne	mid	DDAAMM	O=C([O-])[C@H](Cc1c[nH]c2ccccc12)Nc1ncnc2[nH]cnc12	 
O=C(O)[C@H](Cc1c[nH]c2ccccc12)Nc1ncnc2[nH]cnc12	ZINC000006624126	36/22/78/181362278	GKAZDIDTEUPDLX-LBPRGKRZSA-N	-1	322.328	DD	1.942	0	Anodyne	ref	DDAARM	O=C([O-])[C@H](Cc1c[nH]c2ccccc12)Nc1ncnc2nc[nH]c12	 
COC(=O)[C@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	ZINC000006697545	37/13/31/181371331	ZLKKCUGFYNRBHH-QMMMGPOBSA-N	0	321.782	DD	1.676	0	Anodyne	ref	DDAARN	COC(=O)[C@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	 
COC(=O)[C@@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	ZINC000006697546	37/18/03/181371803	ZLKKCUGFYNRBHH-MRVPVSSYSA-N	0	321.782	DD	1.676	0	Anodyne	ref	DDAARN	COC(=O)[C@@H](C)N(c1cc(Cl)ccc1OC)S(C)(=O)=O	 
COC(=O)c1sccc1S(=O)(=O)NCc1cccnc1	ZINC000006714553	37/59/60/181375960	TUSAEHMOGACGEI-UHFFFAOYSA-N	-1	312.372	DD	1.408	3	Anodyne	high	DDAAHM	COC(=O)c1sccc1S(=O)(=O)[N-]Cc1cccnc1