O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1	ZINC000000156389	62/51/79/406625179	RLKHFSNWQCZBDC-UHFFFAOYSA-N	0	315.347	DD	1.951	0	Anodyne	ref	DDAARN	O=S(=O)(c1ccccc1)N(F)S(=O)(=O)c1ccccc1	 
O=C(O)/C=C/C(=O)Nc1ccc(I)cc1	ZINC000000282103	63/64/73/406636473	KSVGHDGDESFZOK-AATRIKPKSA-N	-1	317.082	DD	1.87	0	Anodyne	ref	DDAARM	O=C([O-])/C=C/C(=O)Nc1ccc(I)cc1	 
Cc1cc(OCC(=O)N2CCN(C=O)CC2)cc(C)c1Cl	ZINC000000318880	63/90/24/406639024	PIRFEFPUJGBURK-UHFFFAOYSA-N	0	310.781	DD	1.636	0	Anodyne	ref	DDAARN	Cc1cc(OCC(=O)N2CCN(C=O)CC2)cc(C)c1Cl	 
NC1CCC(OC(=O)CNC(=O)OCc2ccccc2)CC1	ZINC000000332312	64/00/77/406640077	SAFZOYARXQQZAW-UHFFFAOYSA-N	1	306.362	DD	1.726	0	Anodyne	ref	DDAARO	[NH3+]C1CCC(OC(=O)CNC(=O)OCc2ccccc2)CC1	 
CCOC(=O)CNc1nc(Cl)nc(N2CCSCC2)n1	ZINC000000333202	63/88/58/406638858	VQQUZGGOZZPKKX-UHFFFAOYSA-N	0	317.802	DD	1.053	0	Anodyne	ref	DDAARN	CCOC(=O)CNc1nc(Cl)nc(N2CCSCC2)n1	 
O=c1[nH]cc(-c2cc(Br)cc([N+](=O)[O-])c2)c(=O)[nH]1	ZINC000000334500	20/14/62/285201462	GZNIYUHBTBADAT-UHFFFAOYSA-N	-1	312.079	DD	1.401	3	Bother	high	DDBAHM	O=c1[n-]c(=O)c(-c2cc(Br)cc([N+](=O)[O-])c2)c[nH]1	 
O=c1[nH]cc(-c2cc(Br)cc([N+](=O)[O-])c2)c(=O)[nH]1	ZINC000000334500	20/14/52/285201452	GZNIYUHBTBADAT-UHFFFAOYSA-N	0	312.079	DD	1.401	0	Bother	ref	DDBARN	O=c1[nH]cc(-c2cc(Br)cc([N+](=O)[O-])c2)c(=O)[nH]1	 
CC(=O)NC(=O)/C(C#N)=C/Nc1cccc(Br)c1	ZINC000000334630	62/04/18/263620418	YOCPWZWWLRMTBX-VQHVLOKHSA-N	0	308.135	DD	1.931	0	Reactive	ref	DDGARN	CC(=O)NC(=O)C(C#N)=CNc1cccc(Br)c1	 
COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@H]4C2=O)c1	ZINC000000335505	63/87/50/406638750	WDXKXEGGFYAZRU-LMOYCYGVSA-N	-1	301.298	DD	1.066	0	Anodyne	ref	DDAARM	COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@H]4C2=O)c1	 
CCOc1cc(C=O)c(Br)cc1OCC(N)=O	ZINC000000336060	63/95/61/406639561	PBNVPCXTYOOKSW-UHFFFAOYSA-N	0	302.124	DD	1.524	0	Anodyne	ref	DDAARN	CCOc1cc(C=O)c(Br)cc1OCC(N)=O	 
O=CN1CCN(C(=S)NC(=O)c2ccc(Cl)cc2)CC1	ZINC000000336897	61/26/40/190612640	SHKURZAEHROCEF-UHFFFAOYSA-N	0	311.794	DD	1.129	0	Anodyne	ref	DDAARN	O=CN1CCN(C(=S)NC(=O)c2ccc(Cl)cc2)CC1	 
CCOC(=O)N(C)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	ZINC000000337937	76/11/91/180761191	RUXFJTMMDPDEGR-UHFFFAOYSA-N	0	302.308	DD	1.513	0	Bother	ref	DDBARN	CCOC(=O)N(C)S(=O)(=O)Cc1ccc([N+](=O)[O-])cc1	 
O=C(O)c1ccc(C(=O)O)c2c(C(=O)O)ccc(C(=O)O)c12	ZINC000000388195	26/65/63/257266563	OLAPPGSPBNVTRF-UHFFFAOYSA-N	-4	304.21	DD	1.633	0	Anodyne	ref	DDAARL	O=C([O-])c1ccc(C(=O)[O-])c2c(C(=O)[O-])ccc(C(=O)[O-])c12	in-vitro
O=C(O)CN1C(=O)S/C(=C\c2ccccc2[N+](=O)[O-])C1=O	ZINC000000966704	66/12/49/406661249	JHSDXTLOBRHGEP-UITAMQMPSA-N	-1	308.271	DD	1.716	0	Bother	ref	DDBARM	O=C([O-])CN1C(=O)S/C(=C\c2ccccc2[N+](=O)[O-])C1=O	 
O=C(O)CN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O	ZINC000000966736	66/10/72/406661072	DEZJLIXJXQEJDP-UITAMQMPSA-N	-1	308.271	DD	1.716	0	Bother	ref	DDBARM	O=C([O-])CN1C(=O)S/C(=C\c2cccc([N+](=O)[O-])c2)C1=O	 
O=C(O)CN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000000966746	66/25/93/406662593	GGSDCOASHFUHDF-UITAMQMPSA-N	-1	308.271	DD	1.716	0	Bother	ref	DDBARM	O=C([O-])CN1C(=O)S/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O	 
O=Cc1ccc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1	ZINC000000966791	66/21/88/406662188	DRCKRODNWJYUCB-BJMVGYQFSA-N	-1	307.352	DD	1.785	0	Clean	ref	DDCARM	O=Cc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1	 
NC(=O)c1ccc[n+](CC(=O)c2ccc(Br)cc2)c1	ZINC000001791160	67/78/75/406677875	ILBSOSPYPYAOSQ-UHFFFAOYSA-O	1	320.166	DD	1.718	0	Mild	ref	DDEARO	NC(=O)c1ccc[n+](CC(=O)c2ccc(Br)cc2)c1	 
C[N+](C)(N)CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1	ZINC000002024179	68/11/15/406681115	PBWNPYFNHVVNPW-GOSISDBHSA-N	1	321.441	DD	1.948	3	Bother	high	DDBAHO	C[N+](C)(N)CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1	 
C[N+](C)(N)CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1	ZINC000002024179	68/11/00/406681100	PBWNPYFNHVVNPW-GOSISDBHSA-N	2	321.441	DD	1.948	0	Bother	ref	DDBARP	C[N+](C)([NH3+])CCOC(=O)[C@@](O)(c1ccccc1)C1CCCCC1	 
C[N+](C)(N)CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1	ZINC000002024183	17/78/28/280177828	PBWNPYFNHVVNPW-SFHVURJKSA-N	1	321.441	DD	1.948	3	Bother	high	DDBAHO	C[N+](C)(N)CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1	 
C[N+](C)(N)CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1	ZINC000002024183	17/78/25/280177825	PBWNPYFNHVVNPW-SFHVURJKSA-N	2	321.441	DD	1.948	0	Bother	ref	DDBARP	C[N+](C)([NH3+])CCOC(=O)[C@](O)(c1ccccc1)C1CCCCC1	 
O=C(NCCO)/C(=C\c1ccsc1)NC(=O)c1ccccc1	ZINC000002024680	68/17/94/406681794	IXFFOUVJHDIXOO-GXDHUFHOSA-N	0	316.382	DD	1.627	0	Anodyne	ref	DDAARN	O=C(NCCO)/C(=C\c1ccsc1)NC(=O)c1ccccc1	 
COCCNC(=O)C(=O)Nc1cc(OC)c(Cl)cc1OC	ZINC000002025796	67/99/34/406679934	KFFYROCGBRBTQE-UHFFFAOYSA-N	0	316.741	DD	1.058	0	Anodyne	ref	DDAARN	COCCNC(=O)C(=O)Nc1cc(OC)c(Cl)cc1OC	 
COc1ccc(NC(=O)C(=O)NCc2ccncc2)cc1Cl	ZINC000002026715	68/15/84/406681584	KUFWCLXJQNPHJP-UHFFFAOYSA-N	0	319.748	DD	1.998	0	Anodyne	ref	DDAARN	COc1ccc(NC(=O)C(=O)NCc2ccncc2)cc1Cl	 
CCOC(=O)COc1ccc(Oc2cc(C)nc(Cl)n2)nn1	ZINC000002027543	68/13/79/406681379	YCYPWQJGSILAPD-UHFFFAOYSA-N	0	324.724	DD	1.963	0	Anodyne	ref	DDAARN	CCOC(=O)COc1ccc(Oc2cc(C)nc(Cl)n2)nn1	 
COc1cc(C=O)cc(I)c1OCCO	ZINC000002027951	68/14/31/406681431	QKGBFXYMUNMYLA-UHFFFAOYSA-N	0	322.098	DD	1.483	0	Anodyne	ref	DDAARN	COc1cc(C=O)cc(I)c1OCCO	 
O=C(NCCO)/C(=C/c1ccccc1)NC(=O)c1ccco1	ZINC000002028205	68/15/26/406681526	JGWQBMUBLOFUEX-QBFSEMIESA-N	0	300.314	DD	1.159	0	Anodyne	ref	DDAARN	O=C(NCCO)/C(=C/c1ccccc1)NC(=O)c1ccco1	 
N[C@@H](CCCNC(=O)OCC(Cl)(Cl)Cl)C(=O)O	ZINC000002028776	68/02/08/406680208	DQPWALZYJILVJP-YFKPBYRVSA-N	0	307.561	DD	1.275	0	Anodyne	ref	DDAARN	[NH3+][C@@H](CCCNC(=O)OCC(Cl)(Cl)Cl)C(=O)[O-]	 
N[C@H](CCCNC(=O)OCC(Cl)(Cl)Cl)C(=O)O	ZINC000002028780	68/23/50/406682350	DQPWALZYJILVJP-RXMQYKEDSA-N	0	307.561	DD	1.275	0	Anodyne	ref	DDAARN	[NH3+][C@H](CCCNC(=O)OCC(Cl)(Cl)Cl)C(=O)[O-]	 
N[C@@H](CCCCNC(=O)OCC(Cl)(Cl)Cl)C(=O)O	ZINC000002028782	68/08/53/406680853	KQXCBVBBOYHEEI-LURJTMIESA-N	0	321.588	DD	1.665	0	Anodyne	ref	DDAARN	[NH3+][C@@H](CCCCNC(=O)OCC(Cl)(Cl)Cl)C(=O)[O-]	 
N[C@H](CCCCNC(=O)OCC(Cl)(Cl)Cl)C(=O)O	ZINC000002028785	67/98/81/406679881	KQXCBVBBOYHEEI-ZCFIWIBFSA-N	0	321.588	DD	1.665	0	Anodyne	ref	DDAARN	[NH3+][C@H](CCCCNC(=O)OCC(Cl)(Cl)Cl)C(=O)[O-]	 
O=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccc(Cl)cc4)C(=O)[C@@H]13)O2	ZINC000002552557	21/03/98/304210398	MWORSPXVTCBYLG-OHTBPHCPSA-N	-1	305.717	DD	1.711	0	Anodyne	ref	DDAARM	O=C([O-])[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccc(Cl)cc4)C(=O)[C@@H]13)O2	 
C[C@H](c1ccncc1)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@H]3C1=O	ZINC000002553863	11/08/69/352110869	IZTDDJXWSQKAAY-BVEFZAQCSA-N	-1	300.314	DD	1.009	0	Anodyne	ref	DDAARM	C[C@H](c1ccncc1)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)[O-])[C@H]3C1=O	 
N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12	ZINC000003246073	71/75/78/406717578	SSWVPYMSHHEYAB-UHFFFAOYSA-N	1	323.404	DD	1.866	2	Mild	low	DDEALO	N#Cc1c(N2CCCC2)nc(N)c2c(N)[nH+]c(N3CCCC3)cc12	 
N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12	ZINC000003246073	71/75/69/406717569	SSWVPYMSHHEYAB-UHFFFAOYSA-N	0	323.404	DD	1.866	0	Mild	ref	DDEARN	N#Cc1c(N2CCCC2)nc(N)c2c(N)nc(N3CCCC3)cc12	 
CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(=O)O1	ZINC000003543678	71/95/22/406719522	RIOIIMFXKJEUOW-BTKRWWFXSA-N	0	301.254	DD	1.823	2	Mild	low	DDEALN	Cc1cc(O)c(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)c(=O)o1	 
CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(=O)O1	ZINC000003543678	71/95/19/406719519	RIOIIMFXKJEUOW-BTKRWWFXSA-N	-1	301.254	DD	1.823	1	Mild	mid	DDEAMM	Cc1cc([O-])c(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)c(=O)o1	 
CC1=CC(=O)[C@@H](C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(=O)O1	ZINC000003543678	71/95/15/406719515	RIOIIMFXKJEUOW-BTKRWWFXSA-N	-1	301.254	DD	1.823	0	Mild	ref	DDEARM	CC1=CC(=O)C(=C([O-])C=Cc2ccc([N+](=O)[O-])cc2)C(=O)O1	 
CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(=O)O1	ZINC000003543679	71/83/33/406718333	RIOIIMFXKJEUOW-GBXSZLQWSA-N	0	301.254	DD	1.823	2	Mild	low	DDEALN	Cc1cc(O)c(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)c(=O)o1	 
CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(=O)O1	ZINC000003543679	71/83/27/406718327	RIOIIMFXKJEUOW-GBXSZLQWSA-N	-1	301.254	DD	1.823	1	Mild	mid	DDEAMM	Cc1cc([O-])c(C(=O)C=Cc2ccc([N+](=O)[O-])cc2)c(=O)o1	 
CC1=CC(=O)[C@H](C(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C(=O)O1	ZINC000003543679	71/82/95/406718295	RIOIIMFXKJEUOW-GBXSZLQWSA-N	-1	301.254	DD	1.823	0	Mild	ref	DDEARM	CC1=CC(=O)C(=C([O-])C=Cc2ccc([N+](=O)[O-])cc2)C(=O)O1	 
COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)c1	ZINC000003881809	05/23/34/181052334	WDXKXEGGFYAZRU-OQMKEHIESA-N	-1	301.298	DD	1.066	0	Anodyne	ref	DDAARM	COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)c1	 
COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@@H]4C2=O)c1	ZINC000003881810	05/24/21/181052421	WDXKXEGGFYAZRU-BRXULGCHSA-N	-1	301.298	DD	1.066	0	Anodyne	ref	DDAARM	COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@@H]4C2=O)c1	 
COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)O)[C@H]4C2=O)c1	ZINC000003881812	05/25/03/181052503	WDXKXEGGFYAZRU-NFFDBFGFSA-N	-1	301.298	DD	1.066	0	Anodyne	ref	DDAARM	COc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@@H](C(=O)[O-])[C@H]4C2=O)c1	 
O=C(O)[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C[C@]23C=C[C@H]1O3	ZINC000003882483	21/17/17/304211717	MWORSPXVTCBYLG-NWJSVONSSA-N	-1	305.717	DD	1.711	0	Anodyne	ref	DDAARM	O=C([O-])[C@@H]1[C@@H]2C(=O)N(c3ccc(Cl)cc3)C[C@]23C=C[C@H]1O3	 
COc1cccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)O)[C@@H]4C2=O)c1	ZINC000004073701	06/99/74/181069974	WDXKXEGGFYAZRU-JFILPPLUSA-N	-1	301.298	DD	1.066	0	Anodyne	ref	DDAARM	COc1cccc(N2C[C@]34C=C[C@H](O3)[C@H](C(=O)[O-])[C@@H]4C2=O)c1	 
CCOc1ccccc1CNc1[nH]c(=O)n(C)c(=O)c1N=O	ZINC000004085854	07/12/86/181071286	AFANLUPICQKDMG-UHFFFAOYSA-N	0	304.306	DD	1.482	0	Anodyne	ref	DDAARN	CCOc1ccccc1CNc1[nH]c(=O)n(C)c(=O)c1N=O	 
O=C1C(Br)=C[C@H]2[C@H]1[C@H]1C=C[C@]2(Br)C1=O	ZINC000004086939	31/35/19/296313519	QPIIZGUQJCFMDJ-GQTRHBFLSA-N	0	317.964	DD	1.983	0	Mild	ref	DDEARN	O=C1C(Br)=C[C@H]2[C@H]1[C@H]1C=C[C@]2(Br)C1=O	 
O=[N+]([O-])c1cc(O)c2ccc(S(=O)(=O)O)cc2c1[N+](=O)[O-]	ZINC000004086961	72/19/61/406721961	LJCNVMFADAYSQY-UHFFFAOYSA-N	-2	314.231	DD	1.609	0	Bother	ref	DDBARL	O=[N+]([O-])c1cc([O-])c2ccc(S(=O)(=O)[O-])cc2c1[N+](=O)[O-]	 
COc1cccc(OCC(=O)O/N=C(\N)c2ccccn2)c1	ZINC000004087897	22/99/63/526229963	UQMWBYSJWYNDAB-UHFFFAOYSA-N	0	301.302	DD	1.333	0	Mild	ref	DDEARN	COc1cccc(OCC(=O)ONC(=N)c2ccccn2)c1	 
N/C(=N\OC(=O)COc1ccc(Cl)cc1)c1ccccn1	ZINC000004087994	80/84/34/526808434	JZWGCONBFOFQTA-UHFFFAOYSA-N	0	305.721	DD	1.978	0	Mild	ref	DDEARN	N=C(NOC(=O)COc1ccc(Cl)cc1)c1ccccn1	 
O=Cc1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1	ZINC000004088131	03/11/02/285031102	UXVCMXBWSPHLFM-UHFFFAOYSA-N	0	321.333	DD	1.081	0	Bother	ref	DDBARN	O=Cc1cc([N+](=O)[O-])c(N2CCOCC2)cc1N1CCOCC1	 
O=C(O)[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3F)C[C@]23C=C[C@H]1O3	ZINC000004099744	07/37/14/181073714	NRDULVCAICMSGX-OQMKEHIESA-N	-1	303.289	DD	1.192	0	Anodyne	ref	DDAARM	O=C([O-])[C@@H]1[C@@H]2C(=O)N(Cc3ccccc3F)C[C@]23C=C[C@H]1O3	 
O=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccccc4F)C(=O)[C@@H]13)O2	ZINC000004099746	07/36/27/181073627	NRDULVCAICMSGX-JFILPPLUSA-N	-1	303.289	DD	1.192	0	Anodyne	ref	DDAARM	O=C([O-])[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccccc4F)C(=O)[C@@H]13)O2	 
O=C(O)[C@@H]1[C@@H]2C(=O)N(Cc3ccc(F)cc3)C[C@]23C=C[C@H]1O3	ZINC000004099747	07/36/14/181073614	GFJJPJYMGSTRIF-OQMKEHIESA-N	-1	303.289	DD	1.192	0	Anodyne	ref	DDAARM	O=C([O-])[C@@H]1[C@@H]2C(=O)N(Cc3ccc(F)cc3)C[C@]23C=C[C@H]1O3	 
O=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc(F)cc4)C(=O)[C@@H]13)O2	ZINC000004099748	07/34/19/181073419	GFJJPJYMGSTRIF-JFILPPLUSA-N	-1	303.289	DD	1.192	0	Anodyne	ref	DDAARM	O=C([O-])[C@H]1[C@@H]2C=C[C@@]3(CN(Cc4ccc(F)cc4)C(=O)[C@@H]13)O2	 
C[C@@H](c1ccncc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	ZINC000004099750	07/32/99/181073299	IZTDDJXWSQKAAY-ONCMJBGHSA-N	-1	300.314	DD	1.009	0	Anodyne	ref	DDAARM	C[C@@H](c1ccncc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@@H]3C1=O	 
C[C@H](c1ccncc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@@H]3C1=O	ZINC000004099751	07/36/72/181073672	IZTDDJXWSQKAAY-HDNYONAXSA-N	-1	300.314	DD	1.009	0	Anodyne	ref	DDAARM	C[C@H](c1ccncc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@@H]3C1=O	 
O=C(O)[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C[C@]23C=C[C@H]1O3	ZINC000004099753	21/19/22/304211922	ILPCHWSTHYTTHA-NWJSVONSSA-N	-1	305.717	DD	1.711	0	Anodyne	ref	DDAARM	O=C([O-])[C@@H]1[C@@H]2C(=O)N(c3ccccc3Cl)C[C@]23C=C[C@H]1O3	 
O=C(O)[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccccc4Cl)C(=O)[C@@H]13)O2	ZINC000004099754	21/03/71/304210371	ILPCHWSTHYTTHA-OHTBPHCPSA-N	-1	305.717	DD	1.711	0	Anodyne	ref	DDAARM	O=C([O-])[C@H]1[C@@H]2C=C[C@@]3(CN(c4ccccc4Cl)C(=O)[C@@H]13)O2	 
CCOC(=O)CN1C(=O)COc2cc([N+](=O)[O-])c(Cl)cc21	ZINC000004648791	72/67/10/406726710	WXKFBJXTFFNIMF-UHFFFAOYSA-N	0	314.681	DD	1.537	0	Bother	ref	DDBARN	CCOC(=O)CN1C(=O)COc2cc([N+](=O)[O-])c(Cl)cc21	 
CC(=O)N/C(=C\c1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)O	ZINC000005045450	19/65/58/181196558	AAJVHBSGWUAGPJ-SDQBBNPISA-N	-1	321.285	DD	1.099	0	Anodyne	ref	DDAARM	CC(=O)N/C(=C\c1ccc(OC(C)=O)c(OC(C)=O)c1)C(=O)[O-]	in-vitro
CN(C)/C=C1\C(=O)N/C(=C/c2ccc(Br)cc2)C1=O	ZINC000005045606	72/79/16/406727916	CGQPYCYXYUEXNH-MVOOLVRYSA-N	-1	321.174	DD	1.934	3	Mild	high	DDEAHM	CN(C)/C=C1\C(=O)[N-]/C(=C/c2ccc(Br)cc2)C1=O	 
CN(C)/C=C1\C(=O)N/C(=C/c2ccc(Br)cc2)C1=O	ZINC000005045606	72/78/86/406727886	CGQPYCYXYUEXNH-MVOOLVRYSA-N	0	321.174	DD	1.934	0	Mild	ref	DDEARN	CN(C)/C=C1\C(=O)N/C(=C/c2ccc(Br)cc2)C1=O	 
O=C(O)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccco1	ZINC000005046177	19/62/35/181196235	MCASYZDFQLNASI-POHAHGRESA-N	-1	301.254	DD	1.864	0	Anodyne	ref	DDAARM	O=C([O-])/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccco1	 
O=C(OCCO)c1ccc(O)c(I)c1	ZINC000005046451	19/62/45/181196245	FAWUKHLJJFFQMX-UHFFFAOYSA-N	-1	308.071	DD	1.146	1	Anodyne	mid	DDAAMM	O=C(OCCO)c1ccc([O-])c(I)c1	 
O=C(OCCO)c1ccc(O)c(I)c1	ZINC000005046451	19/62/43/181196243	FAWUKHLJJFFQMX-UHFFFAOYSA-N	0	308.071	DD	1.146	0	Anodyne	ref	DDAARN	O=C(OCCO)c1ccc(O)c(I)c1	 
O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1ccc(O)cc1	ZINC000005060842	19/91/05/181199105	LGHYOHWWOQEKPY-HNNXBMFYSA-N	-1	314.341	DD	1.964	3	Anodyne	high	DDAAHM	O=C(C[C@H](NCc1ccccc1)C(=O)[O-])Nc1ccc(O)cc1	 
O=C(C[C@H](NCc1ccccc1)C(=O)O)Nc1ccc(O)cc1	ZINC000005060842	19/91/03/181199103	LGHYOHWWOQEKPY-HNNXBMFYSA-N	0	314.341	DD	1.964	0	Anodyne	ref	DDAARN	O=C(C[C@H]([NH2+]Cc1ccccc1)C(=O)[O-])Nc1ccc(O)cc1	 
O=C(C[C@@H](NCc1ccccc1)C(=O)O)Nc1ccc(O)cc1	ZINC000005060843	19/94/11/181199411	LGHYOHWWOQEKPY-OAHLLOKOSA-N	-1	314.341	DD	1.964	3	Anodyne	high	DDAAHM	O=C(C[C@@H](NCc1ccccc1)C(=O)[O-])Nc1ccc(O)cc1	 
O=C(C[C@@H](NCc1ccccc1)C(=O)O)Nc1ccc(O)cc1	ZINC000005060843	19/94/10/181199410	LGHYOHWWOQEKPY-OAHLLOKOSA-N	0	314.341	DD	1.964	0	Anodyne	ref	DDAARN	O=C(C[C@@H]([NH2+]Cc1ccccc1)C(=O)[O-])Nc1ccc(O)cc1	 
CN1C(=O)C(=CNCc2ccccc2Cl)C(=O)N(C)C1=S	ZINC000006557152	35/41/85/181354185	YGZYKHIZYHNWTF-UHFFFAOYSA-N	0	323.805	DD	1.529	0	Clean	ref	DDCARN	CN1C(=O)C(=CNCc2ccccc2Cl)C(=O)N(C)C1=S	 
CN1C(=O)C(=CNc2ccc(Cl)cc2)C(=O)N(C)C1=S	ZINC000006557153	00/60/60/277006060	GWQVIGQPEZQNRL-UHFFFAOYSA-N	0	309.778	DD	1.851	0	Clean	ref	DDCARN	CN1C(=O)C(=CNc2ccc(Cl)cc2)C(=O)N(C)C1=S	 
Cc1ccc(Cl)cc1NC=C1C(=O)N(C)C(=O)N(C)C1=O	ZINC000006815045	39/42/38/181394238	ZYRBCSZKYVJERF-UHFFFAOYSA-N	0	307.737	DD	1.995	0	Clean	ref	DDCARN	Cc1ccc(Cl)cc1NC=C1C(=O)N(C)C(=O)N(C)C1=O	 
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\Nc1ccccc1O	ZINC000008645032	48/94/33/134489433	JXNWMSXYRCPRJJ-BENRWUELSA-N	0	323.308	DD	1.971	2	Clean	low	DDCALN	O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccccc1O	 
O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\Nc1ccccc1O	ZINC000008645032	48/94/31/134489431	JXNWMSXYRCPRJJ-BENRWUELSA-N	-1	323.308	DD	1.971	0	Clean	ref	DDCARM	O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1ccccc1O	 
CCOC(=O)C1C[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)C2=O	ZINC000012559506	77/66/79/181776679	NYBHVJOTWLYSNE-GOOCMWNKSA-N	0	315.369	DD	1.917	0	Anodyne	ref	DDAARN	CCOC(=O)C1C[C@H]2CN(C(=O)c3ccccc3)C[C@@H](C1)C2=O	 
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	ZINC000013520048	86/25/17/406862517	ARSRJFRKVXALTF-UHFFFAOYSA-N	0	302.238	DD	1.988	2	Clean	low	DDCALN	O=c1cc(O)cc2oc(-c3cc(O)c(O)c(O)c3)cc(O)c1-2	in-man endogenous
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	ZINC000013520048	86/25/14/406862514	ARSRJFRKVXALTF-UHFFFAOYSA-N	0	302.238	DD	1.988	2	Clean	low	DDCALN	O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	in-man endogenous
O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)cc(O)c12	ZINC000013520048	86/25/07/406862507	ARSRJFRKVXALTF-UHFFFAOYSA-N	-1	302.238	DD	1.988	0	Clean	ref	DDCARM	O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc([O-])cc(O)c12	in-man endogenous
COc1cc(/C=C2\SC(=O)N(CC(=O)O)C2=O)ccc1O	ZINC000013758870	86/78/59/406867859	JYPGFVKSBHLKEF-YHYXMXQVSA-N	-1	309.299	DD	1.522	0	Anodyne	ref	DDAARM	COc1cc(/C=C2\SC(=O)N(CC(=O)[O-])C2=O)ccc1O	 
O=S(=O)(c1ccc(Br)cc1)N1CCNCC1	ZINC000034781223	96/56/09/406965609	JIABXBYOURNKRZ-UHFFFAOYSA-N	1	305.197	DD	1.043	1	Anodyne	mid	DDAAMO	O=S(=O)(c1ccc(Br)cc1)N1CC[NH2+]CC1	 
O=S(=O)(c1ccc(Br)cc1)N1CCNCC1	ZINC000034781223	96/56/06/406965606	JIABXBYOURNKRZ-UHFFFAOYSA-N	0	305.197	DD	1.043	0	Anodyne	ref	DDAARN	O=S(=O)(c1ccc(Br)cc1)N1CCNCC1	 
COc1ccc(C(=O)N2CCOCC2)nc1Br	ZINC000068675245	65/51/29/406655129	CNVWTCPRTRNXKK-UHFFFAOYSA-N	0	301.14	DD	1.325	0	Anodyne	ref	DDABRN	COc1ccc(C(=O)N2CCOCC2)nc1Br	 
COC(=O)c1cn(Cc2nnc(-c3cc(C)cc(C)c3)o2)nn1	ZINC000068675299	49/68/27/184496827	OHNHZFPHFBRUAH-UHFFFAOYSA-N	0	313.317	DD	1.78	0	Anodyne	ref	DDAARN	COC(=O)c1cn(Cc2nnc(-c3cc(C)cc(C)c3)o2)nn1	 
CC1(C)OC(=O)C(=CNCc2ccc(C(=O)O)cc2)C(=O)O1	ZINC000100004400	79/31/54/193793154	QPBKTCPUVGQYHQ-UHFFFAOYSA-N	-1	305.286	DD	1.194	0	Clean	ref	DDCARM	CC1(C)OC(=O)C(=CNCc2ccc(C(=O)[O-])cc2)C(=O)O1	 
O=C1C(Br)=C[C@@H]2[C@H]1[C@H]1C=C[C@]2(Br)C1=O	ZINC000100014555	30/69/16/407306916	QPIIZGUQJCFMDJ-QYYRPYCUSA-N	0	317.964	DD	1.983	0	Mild	ref	DDEARN	O=C1C(Br)=C[C@@H]2[C@H]1[C@H]1C=C[C@]2(Br)C1=O	 
COc1ccc(C2CC(=O)C(=CNCCO)C(=O)C2)cc1OC	ZINC000100593798	48/68/61/221486861	WCTYRKWIAKUPNQ-UHFFFAOYSA-N	0	319.357	DD	1.185	0	Mild	ref	DDEARN	COc1ccc(C2CC(=O)C(=CNCCO)C(=O)C2)cc1OC	 
C[C@H](c1ccncc1)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)O)[C@@H]3C1=O	ZINC000169619524	82/00/26/408820026	IZTDDJXWSQKAAY-WNWFFLTNSA-N	-1	300.314	DD	1.009	0	Anodyne	ref	DDAARM	C[C@H](c1ccncc1)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)[O-])[C@@H]3C1=O	 
CCOC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1Br	ZINC000197498480	42/29/44/201422944	KYPTUFDEWHVCJO-UHFFFAOYSA-N	0	317.095	DD	1.859	0	Bother	ref	DDBARN	CCOC(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1Br	 
C[C@H](c1ccncc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O	ZINC000239321990	90/39/44/407903944	IZTDDJXWSQKAAY-PICPHLGASA-N	-1	300.314	DD	1.009	0	Anodyne	ref	DDAARM	C[C@H](c1ccncc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@H]3C1=O