COc1cc2nc(N(C)CCCNC(=O)[C@@H]3CCCO3)nc(N)c2cc1OC	ZINC000001542392	33/21/53/209332153	WNMJYKCGWZFFKR-AWEZNQCLSA-N	1	389.456	GD	1.351	2	Anodyne	low	GDAALO	COc1cc2nc(N(C)CCCNC(=O)[C@@H]3CCCO3)[nH+]c(N)c2cc1OC	fda
COc1cc2nc(N(C)CCCNC(=O)[C@@H]3CCCO3)nc(N)c2cc1OC	ZINC000001542392	33/21/47/209332147	WNMJYKCGWZFFKR-AWEZNQCLSA-N	1	389.456	GD	1.351	1	Anodyne	mid	GDAAMO	COc1cc2[nH+]c(N(C)CCCNC(=O)[C@@H]3CCCO3)nc(N)c2cc1OC	fda
COc1cc2nc(N(C)CCCNC(=O)[C@@H]3CCCO3)nc(N)c2cc1OC	ZINC000001542392	33/21/41/209332141	WNMJYKCGWZFFKR-AWEZNQCLSA-N	0	389.456	GD	1.351	0	Anodyne	ref	GDAARN	COc1cc2nc(N(C)CCCNC(=O)[C@@H]3CCCO3)nc(N)c2cc1OC	fda
COc1cc2nc(N(C)CCCNC(=O)[C@H]3CCCO3)nc(N)c2cc1OC	ZINC000001843099	39/30/24/206393024	WNMJYKCGWZFFKR-CQSZACIVSA-N	1	389.456	GD	1.351	2	Anodyne	low	GDAALO	COc1cc2nc(N(C)CCCNC(=O)[C@H]3CCCO3)[nH+]c(N)c2cc1OC	fda
COc1cc2nc(N(C)CCCNC(=O)[C@H]3CCCO3)nc(N)c2cc1OC	ZINC000001843099	39/30/21/206393021	WNMJYKCGWZFFKR-CQSZACIVSA-N	1	389.456	GD	1.351	1	Anodyne	mid	GDAAMO	COc1cc2[nH+]c(N(C)CCCNC(=O)[C@H]3CCCO3)nc(N)c2cc1OC	fda
COc1cc2nc(N(C)CCCNC(=O)[C@H]3CCCO3)nc(N)c2cc1OC	ZINC000001843099	39/30/17/206393017	WNMJYKCGWZFFKR-CQSZACIVSA-N	0	389.456	GD	1.351	0	Anodyne	ref	GDAARN	COc1cc2nc(N(C)CCCNC(=O)[C@H]3CCCO3)nc(N)c2cc1OC	fda
Cc1cc(O)c(S(=O)(=O)O)cc1Cc1cc(S(=O)(=O)O)c(O)cc1C	ZINC000001999499	92/41/49/203924149	CRLWISMVRNPGKN-UHFFFAOYSA-N	-2	388.419	GD	1.799	0	Anodyne	ref	GDABRL	Cc1cc(O)c(S(=O)(=O)[O-])cc1Cc1cc(S(=O)(=O)[O-])c(O)cc1C	in-man
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
CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1	ZINC000003827362	45/38/18/209453818	VHXNKPBCCMUMSW-FQEVSTJZSA-N	0	393.355	GD	1.988	0	Bother	ref	GDBARN	CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1	in-man biogenic
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	ZINC000003875332	35/29/80/570352980	UREBDLICKHMUKA-CXSFZGCWSA-N	0	392.467	GD	1.896	0	Mild	ref	GDEARN	C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO	fda endogenous
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-]	 
C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	ZINC000004097304	02/68/75/204026875	AAXVEMMRQDVLJB-BULBTXNYSA-N	0	380.456	GD	1.874	0	Mild	ref	GDEARN	C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	fda
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NCCC(C)(C)C	ZINC000005283952	51/17/34/570511734	HLIAVLHNDJUHFG-HZPDHXFCSA-N	0	378.469	GD	1.756	0	Anodyne	ref	GDABRN	COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)[O-])[NH2+]CCC(C)(C)C	in-man endogenous
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)N1CCC[C@H]1C(=O)O	ZINC000005650621	14/45/82/204144582	GBXSMTUPTTWBMN-OIISXLGYSA-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	ZINC000012503119	20/04/90/221200490	GBXSMTUPTTWBMN-UAGQMJEPSA-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-]	world
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
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC	ZINC000095616601	89/54/15/536895415	IENZQIKPVFGBNW-UHFFFAOYSA-N	1	383.408	GD	1.785	1	Anodyne	mid	GDAAMO	COc1cc2[nH+]c(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC	fda biogenic
COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC	ZINC000095616601	89/54/09/536895409	IENZQIKPVFGBNW-UHFFFAOYSA-N	0	383.408	GD	1.785	0	Anodyne	ref	GDAARN	COc1cc2nc(N3CCN(C(=O)c4ccco4)CC3)nc(N)c2cc1OC	fda biogenic