O=C(O)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	ZINC000002083422	27/39/39/570273939	IZAYJNCKDMBXTP-IKGGRYGDSA-N	-1	381.432	GD	1.673	0	Anodyne	ref	GDAARM	O=C([O-])[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	 
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
Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)O)CC2)cc1	ZINC000003881749	35/29/14/570352914	ZSJLVMBJAASLFS-INIZCTEOSA-N	-1	380.466	GD	1.471	0	Anodyne	ref	GDAARM	Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCC[C@H]3C(=O)[O-])CC2)cc1	 
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	ZINC000005489709	13/66/14/204136614	CBUFSKLAOUSFDV-FGQLKYCASA-N	-1	382.463	GD	1.543	0	Mild	ref	GDEARM	O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	 
O=C(O)CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	ZINC000005489711	53/94/71/530539471	CBUFSKLAOUSFDV-DCFQSUQFSA-N	-1	382.463	GD	1.543	0	Mild	ref	GDEARM	O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	 
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	ZINC000005489712	13/61/56/204136156	CBUFSKLAOUSFDV-SDGVZRARSA-N	-1	382.463	GD	1.543	0	Mild	ref	GDEARM	O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	 
O=C(O)CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	ZINC000005489715	53/95/38/530539538	CBUFSKLAOUSFDV-UXCNFHJLSA-N	-1	382.463	GD	1.543	0	Mild	ref	GDEARM	O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	 
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-]	 
CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)O	ZINC000006645546	18/83/43/204188343	TYKLUSWPUCHIFX-FMKPAKJESA-N	-1	382.482	GD	1.703	0	Anodyne	ref	GDAARM	CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)[O-]	 
CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)O	ZINC000006645547	48/58/72/570485872	TYKLUSWPUCHIFX-YCPHGPKFSA-N	-1	382.482	GD	1.703	0	Anodyne	ref	GDAARM	CC[C@@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)[O-]	 
CCn1cc(C(=O)N[C@@H](CCSC)C(=O)O)c(=O)c2cc3c(cc21)OCO3	ZINC000006645561	48/58/41/570485841	CDEPUFCWFZWFNW-LBPRGKRZSA-N	-1	392.433	GD	1.686	0	Anodyne	ref	GDAARM	CCn1cc(C(=O)N[C@@H](CCSC)C(=O)[O-])c(=O)c2cc3c(cc21)OCO3	 
COC(=O)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	ZINC000006733562	49/11/88/570491188	PUHDJDBSTTUKPT-SQNIBIBYSA-N	0	395.459	GD	1.761	0	Anodyne	ref	GDAARN	COC(=O)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O	 
COC(=O)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	ZINC000006857877	21/67/31/204216731	PUHDJDBSTTUKPT-KSZLIROESA-N	0	395.459	GD	1.761	0	Anodyne	ref	GDABRN	COC(=O)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	 
COc1ccc(CN2CCN(C(=O)CCCC(=O)O)CC2)c(OC)c1OC	ZINC000012243757	38/71/50/204387150	OXCOLXOEMSJAAK-UHFFFAOYSA-N	0	380.441	GD	1.612	2	Anodyne	low	GDAALN	COc1ccc(C[NH+]2CCN(C(=O)CCCC(=O)[O-])CC2)c(OC)c1OC	 
COc1ccc(CN2CCN(C(=O)CCCC(=O)O)CC2)c(OC)c1OC	ZINC000012243757	38/71/46/204387146	OXCOLXOEMSJAAK-UHFFFAOYSA-N	-1	380.441	GD	1.612	0	Anodyne	ref	GDAARM	COc1ccc(CN2CCN(C(=O)CCCC(=O)[O-])CC2)c(OC)c1OC	 
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)O	ZINC000013626794	27/78/42/221277842	TYKLUSWPUCHIFX-LZWOXQAQSA-N	-1	382.482	GD	1.703	0	Anodyne	ref	GDAARM	CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)[O-]	 
CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)O	ZINC000013626798	07/22/45/210072245	TYKLUSWPUCHIFX-DZKIICNBSA-N	-1	382.482	GD	1.703	0	Anodyne	ref	GDAARM	CC[C@H](C)[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C(=O)[O-]	 
CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1	ZINC000019632834	02/22/31/571022231	GBBSUAFBMRNDJC-INIZCTEOSA-N	-1	388.815	GD	1.568	3	Anodyne	high	GDAAHM	CN1CCN(C(=O)Oc2c3[n-]ccnc-3c(=O)n2-c2ccc(Cl)cn2)CC1	fda
CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1	ZINC000019632834	02/22/28/571022228	GBBSUAFBMRNDJC-INIZCTEOSA-N	1	388.815	GD	1.568	1	Anodyne	mid	GDAAMO	C[NH+]1CCN(C(=O)Oc2c3[nH]ccnc-3c(=O)n2-c2ccc(Cl)cn2)CC1	fda
CN1CCN(C(=O)O[C@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1	ZINC000019632834	02/22/25/571022225	GBBSUAFBMRNDJC-INIZCTEOSA-N	0	388.815	GD	1.568	0	Anodyne	ref	GDAARN	CN1CCN(C(=O)Oc2c3[nH]ccnc-3c(=O)n2-c2ccc(Cl)cn2)CC1	fda
CN1CCN(C(=O)O[C@@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1	ZINC000019632839	02/22/38/571022238	GBBSUAFBMRNDJC-MRXNPFEDSA-N	-1	388.815	GD	1.568	3	Anodyne	high	GDAAHM	CN1CCN(C(=O)Oc2c3[n-]ccnc-3c(=O)n2-c2ccc(Cl)cn2)CC1	world
CN1CCN(C(=O)O[C@@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1	ZINC000019632839	02/22/36/571022236	GBBSUAFBMRNDJC-MRXNPFEDSA-N	1	388.815	GD	1.568	1	Anodyne	mid	GDAAMO	C[NH+]1CCN(C(=O)Oc2c3[nH]ccnc-3c(=O)n2-c2ccc(Cl)cn2)CC1	world
CN1CCN(C(=O)O[C@@H]2c3nccnc3C(=O)N2c2ccc(Cl)cn2)CC1	ZINC000019632839	02/22/34/571022234	GBBSUAFBMRNDJC-MRXNPFEDSA-N	0	388.815	GD	1.568	0	Anodyne	ref	GDAARN	CN1CCN(C(=O)Oc2c3[nH]ccnc-3c(=O)n2-c2ccc(Cl)cn2)CC1	world
CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@@H]32)[C@@H]14)[C@H]5[C@H]6O	ZINC000030726646	37/44/20/207374420	HKQZUYOVMYOFIT-JEJCSOMWSA-N	1	377.525	GD	1.251	1	Anodyne	mid	GDAAMO	CC[N@H+]1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@@H]32)[C@@H]14)[C@H]5[C@H]6O	in-vitro biogenic
CCN1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@@H]32)[C@@H]14)[C@H]5[C@H]6O	ZINC000030726646	37/44/15/207374415	HKQZUYOVMYOFIT-JEJCSOMWSA-N	1	377.525	GD	1.251	0	Anodyne	ref	GDAARO	CC[N@@H+]1C[C@]2(C)CC[C@H](O)[C@@]34[C@@H]5C[C@@H]6[C@@H](OC)C[C@](O)([C@@H](C[C@@H]32)[C@@H]14)[C@H]5[C@H]6O	in-vitro biogenic
O=C(O)Cn1cnc(I)c1I	ZINC000036047661	00/42/05/205004205	ZMSUNOJQTWFHCI-UHFFFAOYSA-N	-1	377.907	GD	1.177	0	Anodyne	ref	GDAARM	O=C([O-])Cn1cnc(I)c1I	 
COC(=O)Cn1cnc(I)c1I	ZINC000036047662	61/37/09/530613709	QFNMDNSWDYAVNE-UHFFFAOYSA-N	0	391.934	GD	1.265	0	Anodyne	ref	GDAARN	COC(=O)Cn1cnc(I)c1I	 
CC(=O)Cn1cnc(I)c1I	ZINC000036047664	83/99/86/221839986	ZTPWKKOTTYXPDS-UHFFFAOYSA-N	0	375.935	GD	1.681	0	Anodyne	ref	GDAARN	CC(=O)Cn1cnc(I)c1I	 
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
COC(=O)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1ccccc1	ZINC000085863641	17/77/72/211177772	AXPNCCIZWQJZBU-ALKREAHSSA-N	0	381.432	GD	1.891	0	Anodyne	ref	GDAARN	COC(=O)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)Cn1c2cccc1=O)c1ccccc1	 
COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC	ZINC000095616599	89/56/22/536895622	VCKUSRYTPJJLNI-AWEZNQCLSA-N	1	387.44	GD	1.057	1	Anodyne	mid	GDAAMO	COc1cc2[nH+]c(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC	fda
COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC	ZINC000095616599	89/56/20/536895620	VCKUSRYTPJJLNI-AWEZNQCLSA-N	0	387.44	GD	1.057	0	Anodyne	ref	GDAARN	COc1cc2nc(N3CCN(C(=O)[C@@H]4CCCO4)CC3)nc(N)c2cc1OC	fda
COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC	ZINC000095616600	89/50/36/536895036	VCKUSRYTPJJLNI-CQSZACIVSA-N	1	387.44	GD	1.057	1	Anodyne	mid	GDAAMO	COc1cc2[nH+]c(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC	fda
COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC	ZINC000095616600	89/50/33/536895033	VCKUSRYTPJJLNI-CQSZACIVSA-N	0	387.44	GD	1.057	0	Anodyne	ref	GDAARN	COc1cc2nc(N3CCN(C(=O)[C@H]4CCCO4)CC3)nc(N)c2cc1OC	fda
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
O=C(O)[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	ZINC000136482677	47/35/71/570473571	IZAYJNCKDMBXTP-BBWFWOEESA-N	-1	381.432	GD	1.673	0	Anodyne	ref	GDABRM	O=C([O-])[C@H](Cc1ccccc1)NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2	 
COC(=O)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1	ZINC000217343365	31/49/65/570314965	AXPNCCIZWQJZBU-GMBSWORKSA-N	0	381.432	GD	1.891	0	Unstable	ref	GDIBRN	COC(=O)[C@@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)c1ccccc1