COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	ZINC000000843076	18/85/89/212188589	LNCKQUGIBBBBHG-UHFFFAOYSA-N	-1	396.377	GD	1.892	0	Bother	ref	GDBARM	COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccccc2[N+](=O)[O-])c(OC)c1	 
CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)O)ccc21	ZINC000002928249	39/86/92/209398692	XEFHDPJPNKMCQQ-KRWDZBQOSA-N	-1	388.445	GD	1.57	0	Anodyne	ref	GDAARM	CC(=O)N1CCc2cc(S(=O)(=O)N[C@@H](Cc3ccccc3)C(=O)[O-])ccc21	 
CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)O)ccc21	ZINC000002928252	39/85/40/209398540	XEFHDPJPNKMCQQ-QGZVFWFLSA-N	-1	388.445	GD	1.57	0	Anodyne	ref	GDAARM	CC(=O)N1CCc2cc(S(=O)(=O)N[C@H](Cc3ccccc3)C(=O)[O-])ccc21	 
COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	ZINC000003607120	01/57/25/204015725	XUBOMFCQGDBHNK-SNVBAGLBSA-N	-1	375.4	GD	1.98	3	Anodyne	high	GDAAHM	COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	fda aggregator
COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	ZINC000003607120	01/57/18/204015718	XUBOMFCQGDBHNK-SNVBAGLBSA-N	0	375.4	GD	1.98	0	Anodyne	ref	GDAARN	COc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	fda aggregator
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O	ZINC000003791297	66/48/59/220664859	GBXSMTUPTTWBMN-XIRDDKMYSA-N	-1	376.453	GD	1.605	0	Anodyne	ref	GDAARM	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	fda
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O	ZINC000003814199	18/96/98/560189698	GBXSMTUPTTWBMN-BHYGNILZSA-N	-1	376.453	GD	1.605	0	Anodyne	ref	GDAARM	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)[O-]	in-vitro
CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O	ZINC000003830748	18/97/82/560189782	GBXSMTUPTTWBMN-USXIJHARSA-N	-1	376.453	GD	1.605	0	Anodyne	ref	GDABRM	CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)[O-]	in-vitro
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1CCC[C@@H]1C(=O)O	ZINC000003830749	88/47/01/570884701	GBXSMTUPTTWBMN-DJIMGWMZSA-N	-1	376.453	GD	1.605	0	Anodyne	ref	GDABRM	CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1CCC[C@@H]1C(=O)[O-]	 
CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1CCC[C@@H]1C(=O)O	ZINC000003830750	35/11/04/570351104	GBXSMTUPTTWBMN-HYVNUMGLSA-N	-1	376.453	GD	1.605	0	Anodyne	ref	GDAARM	CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1CCC[C@@H]1C(=O)[O-]	 
CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1CCC[C@H]1C(=O)O	ZINC000003957109	02/26/13/204022613	GBXSMTUPTTWBMN-PVAVHDDUSA-N	-1	376.453	GD	1.605	0	Anodyne	ref	GDAARM	CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)N1CCC[C@H]1C(=O)[O-]	 
CC(C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)O	ZINC000006645518	18/74/11/204187411	NVRXRJHRMXPAGC-DOMZBBRYSA-N	-1	386.445	GD	1.452	0	Anodyne	ref	GDAARM	CC(C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)[O-]	 
CC(C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)O	ZINC000006645519	18/76/31/204187631	NVRXRJHRMXPAGC-WFASDCNBSA-N	-1	386.445	GD	1.452	0	Anodyne	ref	GDAARM	CC(C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1)C(=O)[O-]	 
O=C(O)CCC(=O)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1	ZINC000009304734	55/50/36/570555036	NCBQQACRYDMYSB-UHFFFAOYSA-N	-1	397.497	GD	1.481	0	Anodyne	ref	GDAARM	O=C([O-])CCC(=O)N(CCS(=O)(=O)N1CCCCCC1)Cc1ccncc1	 
CC(C)(C)OC(=O)NCCNc1ccc(S(=O)(=O)N2CCCC2)cc1N	ZINC000015775307	34/49/99/221344999	GVCGBAJNMPDZGW-UHFFFAOYSA-N	0	384.502	GD	1.99	0	Anodyne	ref	GDAARN	CC(C)(C)OC(=O)NCCNc1ccc(S(=O)(=O)N2CCCC2)cc1N	 
CC1=NN(c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)C(=O)C1	ZINC000021984230	57/14/04/530571404	FDUGPNDWCQRTAP-UHFFFAOYSA-N	-3	384.391	GD	1.446	1	Anodyne	mid	GDAAML	Cc1cc(=O)n(-c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c2)[n-]1	 
CC1=NN(c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)C(=O)C1	ZINC000021984230	57/13/99/530571399	FDUGPNDWCQRTAP-UHFFFAOYSA-N	-2	384.391	GD	1.446	0	Anodyne	ref	GDAARL	Cc1cc(=O)n(-c2ccc3c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])cc3c2)[nH]1	 
CC1=NN(c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)C(=O)C1	ZINC000022867680	57/31/33/530573133	ZDBIDERWCKMIAU-UHFFFAOYSA-N	-3	384.391	GD	1.446	1	Anodyne	mid	GDAAML	Cc1cc(=O)n(-c2cc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c3c2)[n-]1	 
CC1=NN(c2cc(S(=O)(=O)O)c3cccc(S(=O)(=O)O)c3c2)C(=O)C1	ZINC000022867680	57/31/28/530573128	ZDBIDERWCKMIAU-UHFFFAOYSA-N	-2	384.391	GD	1.446	0	Anodyne	ref	GDAARL	Cc1cc(=O)n(-c2cc(S(=O)(=O)[O-])c3cccc(S(=O)(=O)[O-])c3c2)[nH]1	 
COc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@H](C(=O)O)C3)s2)cc1	ZINC000034927257	54/81/68/570548168	GCOZTGRFAVBWBX-JTQLQIEISA-N	-1	390.421	GD	1.736	0	Anodyne	ref	GDAARM	COc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@H](C(=O)[O-])C3)s2)cc1	 
COc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@@H](C(=O)O)C3)s2)cc1	ZINC000034927258	48/12/43/207481243	GCOZTGRFAVBWBX-SNVBAGLBSA-N	-1	390.421	GD	1.736	0	Anodyne	ref	GDAARM	COc1ccc(NC(=O)c2nnc(C(=O)N3CCC[C@@H](C(=O)[O-])C3)s2)cc1	 
Cc1cccc(CNC(=O)c2nn(C)c3c2CN(C(=O)CCC(=O)O)CC3)c1	ZINC000034927269	54/82/14/570548214	JQILLRBVNNXVIJ-UHFFFAOYSA-N	-1	384.436	GD	1.408	0	Anodyne	ref	GDAARM	Cc1cccc(CNC(=O)c2nn(C)c3c2CN(C(=O)CCC(=O)[O-])CC3)c1	 
Cc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)c2nn(C)c3c2CNCC3)C1	ZINC000034928769	54/81/82/570548182	UNQSYWFDBNXLQR-OAHLLOKOSA-N	0	381.48	GD	1.865	3	Anodyne	high	GDAAHN	Cc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)c2nn(C)c3c2CNCC3)C1	 
Cc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)c2nn(C)c3c2CNCC3)C1	ZINC000034928769	54/81/78/570548178	UNQSYWFDBNXLQR-OAHLLOKOSA-N	1	381.48	GD	1.865	0	Anodyne	ref	GDAARO	Cc1ccccc1NC(=O)[C@@H]1CCCN(C(=O)c2nn(C)c3c2C[NH2+]CC3)C1	 
Cc1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2nn(C)c3c2CNCC3)C1	ZINC000034928771	54/82/36/570548236	UNQSYWFDBNXLQR-HNNXBMFYSA-N	0	381.48	GD	1.865	3	Anodyne	high	GDAAHN	Cc1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2nn(C)c3c2CNCC3)C1	 
Cc1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2nn(C)c3c2CNCC3)C1	ZINC000034928771	54/82/34/570548234	UNQSYWFDBNXLQR-HNNXBMFYSA-N	1	381.48	GD	1.865	0	Anodyne	ref	GDAARO	Cc1ccccc1NC(=O)[C@H]1CCCN(C(=O)c2nn(C)c3c2C[NH2+]CC3)C1	 
O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCC[C@H](C(=O)O)C2)s1	ZINC000034928794	54/80/73/570548073	WYXLMYBTYWBMMF-VIFPVBQESA-N	-1	378.385	GD	1.866	0	Anodyne	ref	GDAARM	O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCC[C@H](C(=O)[O-])C2)s1	 
O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCC[C@@H](C(=O)O)C2)s1	ZINC000034928796	54/82/77/570548277	WYXLMYBTYWBMMF-SECBINFHSA-N	-1	378.385	GD	1.866	0	Anodyne	ref	GDAARM	O=C(Nc1ccc(F)cc1)c1nnc(C(=O)N2CCC[C@@H](C(=O)[O-])C2)s1	 
COc1c(N2CCN[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	ZINC000038197764	57/92/22/570579222	XUBOMFCQGDBHNK-JTQLQIEISA-N	-1	375.4	GD	1.98	3	Anodyne	high	GDAAHM	COc1c(N2CCN[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	fda aggregator
COc1c(N2CCN[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	ZINC000038197764	57/92/21/570579221	XUBOMFCQGDBHNK-JTQLQIEISA-N	0	375.4	GD	1.98	0	Anodyne	ref	GDAARN	COc1c(N2CC[NH2+][C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12	fda aggregator
CCOC(=O)C(Cc1cccc(Br)c1)(NC(C)=O)C(=O)OCC	ZINC000038252900	03/54/80/205035480	AZORFVFAQMAVDQ-UHFFFAOYSA-N	0	386.242	GD	1.993	0	Anodyne	ref	GDAARN	CCOC(=O)C(Cc1cccc(Br)c1)(NC(C)=O)C(=O)OCC	 
COc1ccc(C2CC(=O)C(=CNCCN3CCNCC3)C(=O)C2)cc1OC	ZINC000100138937	88/25/19/523882519	HCVWQGSVMAEZOV-UHFFFAOYSA-N	1	387.48	GD	1.098	0	Mild	ref	GDEARO	COc1ccc(C2CC(=O)C(=CNCCN3CC[NH2+]CC3)C(=O)C2)cc1OC	 
CC(C)(C)OC(=O)N1Cc2nc(I)[nH]c2C[C@@H]1C(=O)O	ZINC000242498446	05/54/12/531055412	HFHYPRGDIWDXFP-MRVPVSSYSA-N	-1	393.181	GD	1.761	1	Anodyne	mid	GDAAMM	CC(C)(C)OC(=O)N1Cc2[nH]c(I)nc2C[C@@H]1C(=O)[O-]	 
CC(C)(C)OC(=O)N1Cc2nc(I)[nH]c2C[C@@H]1C(=O)O	ZINC000242498446	05/54/09/531055409	HFHYPRGDIWDXFP-MRVPVSSYSA-N	-1	393.181	GD	1.761	0	Anodyne	ref	GDAARM	CC(C)(C)OC(=O)N1Cc2nc(I)[nH]c2C[C@@H]1C(=O)[O-]	 
CC(C)(C)OC(=O)N1Cc2nc(I)[nH]c2C[C@H]1C(=O)O	ZINC000242498447	05/52/18/531055218	HFHYPRGDIWDXFP-QMMMGPOBSA-N	-1	393.181	GD	1.761	1	Anodyne	mid	GDAAMM	CC(C)(C)OC(=O)N1Cc2[nH]c(I)nc2C[C@H]1C(=O)[O-]	 
CC(C)(C)OC(=O)N1Cc2nc(I)[nH]c2C[C@H]1C(=O)O	ZINC000242498447	05/52/13/531055213	HFHYPRGDIWDXFP-QMMMGPOBSA-N	-1	393.181	GD	1.761	0	Anodyne	ref	GDAARM	CC(C)(C)OC(=O)N1Cc2nc(I)[nH]c2C[C@H]1C(=O)[O-]	 
CC(C)(C)OC(=O)N1CCc2[nH]c(I)nc2[C@@H]1C(=O)O	ZINC000252571961	09/13/67/531091367	YOPFMMYYCUBYJK-MRVPVSSYSA-N	-1	393.181	GD	1.933	1	Anodyne	mid	GDAAMM	CC(C)(C)OC(=O)N1CCc2nc(I)[nH]c2[C@@H]1C(=O)[O-]	 
CC(C)(C)OC(=O)N1CCc2[nH]c(I)nc2[C@@H]1C(=O)O	ZINC000252571961	09/13/66/531091366	YOPFMMYYCUBYJK-MRVPVSSYSA-N	-1	393.181	GD	1.933	0	Anodyne	ref	GDAARM	CC(C)(C)OC(=O)N1CCc2[nH]c(I)nc2[C@@H]1C(=O)[O-]	 
CC(C)(C)OC(=O)N1CCc2[nH]c(I)nc2[C@H]1C(=O)O	ZINC000252571962	09/10/71/531091071	YOPFMMYYCUBYJK-QMMMGPOBSA-N	-1	393.181	GD	1.933	1	Anodyne	mid	GDAAMM	CC(C)(C)OC(=O)N1CCc2nc(I)[nH]c2[C@H]1C(=O)[O-]	 
CC(C)(C)OC(=O)N1CCc2[nH]c(I)nc2[C@H]1C(=O)O	ZINC000252571962	09/10/70/531091070	YOPFMMYYCUBYJK-QMMMGPOBSA-N	-1	393.181	GD	1.933	0	Anodyne	ref	GDAARM	CC(C)(C)OC(=O)N1CCc2[nH]c(I)nc2[C@H]1C(=O)[O-]	 
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3[C@H](O)C[C@H]21	ZINC000253534631	73/29/61/570732961	HSCLQFZZZGUPRN-QFWYRGITSA-N	0	376.449	GD	1.572	0	Mild	ref	GDEARN	CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3[C@H](O)C[C@H]21	 
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3[C@@H](O)C[C@H]21	ZINC000253534632	73/31/78/570733178	HSCLQFZZZGUPRN-RIHITMGFSA-N	0	376.449	GD	1.572	0	Mild	ref	GDEARN	CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3[C@@H](O)C[C@H]21	 
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3[C@H](O)C[C@@H]21	ZINC000253534633	73/30/23/570733023	HSCLQFZZZGUPRN-TYINLYHXSA-N	0	376.449	GD	1.572	0	Mild	ref	GDEARN	CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3[C@H](O)C[C@@H]21	 
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3[C@@H](O)C[C@@H]21	ZINC000253534634	75/51/81/519755181	HSCLQFZZZGUPRN-XVYLQWLCSA-N	0	376.449	GD	1.572	0	Mild	ref	GDEARN	CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]3[C@@H](O)C[C@@H]21