O=S1(=O)C[C@H](S(=O)(=O)O)[C@H](S(=O)(=O)O)C1	ZINC000003865743	76/82/09/304768209	FKDJVHXYZFONOC-ZXZARUISSA-N	-2	280.301	CA	-2.072	0	Anodyne	ref	CAAARL	O=S1(=O)C[C@H](S(=O)(=O)[O-])[C@H](S(=O)(=O)[O-])C1	 
O=S1(=O)C[C@@H](S(=O)(=O)O)[C@H](S(=O)(=O)O)C1	ZINC000003865744	76/83/83/304768383	FKDJVHXYZFONOC-QWWZWVQMSA-N	-2	280.301	CA	-2.072	0	Anodyne	ref	CAAARL	O=S1(=O)C[C@@H](S(=O)(=O)[O-])[C@H](S(=O)(=O)[O-])C1	 
O=S1(=O)C[C@H](S(=O)(=O)O)[C@@H](S(=O)(=O)O)C1	ZINC000003865745	43/80/92/373438092	FKDJVHXYZFONOC-IMJSIDKUSA-N	-2	280.301	CA	-2.072	0	Anodyne	ref	CAAARL	O=S1(=O)C[C@H](S(=O)(=O)[O-])[C@@H](S(=O)(=O)[O-])C1	 
O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCOCC1	ZINC000004714137	00/43/73/170004373	BTAAWDRBONCNRB-UHFFFAOYSA-N	-2	255.23	CA	-1.406	3	Anodyne	high	CAABHL	O=C([O-])c1[nH]c(=O)[n-]c(=O)c1CN1CCOCC1	 
O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCOCC1	ZINC000004714137	00/43/70/170004370	BTAAWDRBONCNRB-UHFFFAOYSA-N	0	255.23	CA	-1.406	2	Anodyne	low	CAABLN	O=C([O-])c1[nH]c(=O)[nH]c(=O)c1C[NH+]1CCOCC1	 
O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCOCC1	ZINC000004714137	00/43/68/170004368	BTAAWDRBONCNRB-UHFFFAOYSA-N	-1	255.23	CA	-1.406	0	Anodyne	ref	CAABRM	O=C([O-])c1[nH]c(=O)[nH]c(=O)c1CN1CCOCC1	 
CN1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	ZINC000044903981	27/50/14/175275014	WSFYFWFKIDWILT-UHFFFAOYSA-N	-2	268.273	CA	-1.491	3	Anodyne	high	CAAAHL	CN1CCN(Cc2c(C(=O)[O-])[nH]c(=O)[n-]c2=O)CC1	 
CN1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	ZINC000044903981	27/50/13/175275013	WSFYFWFKIDWILT-UHFFFAOYSA-N	-1	268.273	CA	-1.491	3	Anodyne	high	CAAAHM	CN1CCN(Cc2c(C(=O)[O-])[nH]c(=O)[nH]c2=O)CC1	 
CN1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	ZINC000044903981	27/50/11/175275011	WSFYFWFKIDWILT-UHFFFAOYSA-N	0	268.273	CA	-1.491	1	Anodyne	mid	CAAAMN	CN1CC[NH+](Cc2c(C(=O)[O-])[nH]c(=O)[nH]c2=O)CC1	 
CN1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	ZINC000044903981	27/50/09/175275009	WSFYFWFKIDWILT-UHFFFAOYSA-N	0	268.273	CA	-1.491	0	Anodyne	ref	CAAARN	C[NH+]1CCN(Cc2c(C(=O)[O-])[nH]c(=O)[nH]c2=O)CC1	 
O=C(O)CCn1cc(CN2CCOCC2)c(=O)[nH]c1=O	ZINC000061957884	85/47/96/372854796	RPZLAGMJSAKBJZ-UHFFFAOYSA-N	0	283.284	CA	-1.156	2	Anodyne	low	CAAALN	O=C([O-])CCn1cc(C[NH+]2CCOCC2)c(=O)[nH]c1=O	 
O=C(O)CCn1cc(CN2CCOCC2)c(=O)[nH]c1=O	ZINC000061957884	85/47/79/372854779	RPZLAGMJSAKBJZ-UHFFFAOYSA-N	-1	283.284	CA	-1.156	0	Anodyne	ref	CAAARM	O=C([O-])CCn1cc(CN2CCOCC2)c(=O)[nH]c1=O	 
O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN(CCO)CCO	ZINC000096838250	86/28/46/372862846	BHMJURYDIDRJLN-UHFFFAOYSA-N	-1	273.245	CA	-2.452	3	Anodyne	high	CAABHM	O=C([O-])c1[nH]c(=O)[nH]c(=O)c1CN(CCO)CCO	 
O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN(CCO)CCO	ZINC000096838250	86/28/29/372862829	BHMJURYDIDRJLN-UHFFFAOYSA-N	0	273.245	CA	-2.452	0	Anodyne	ref	CAABRN	O=C([O-])c1[nH]c(=O)[nH]c(=O)c1C[NH+](CCO)CCO	 
O=CN1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	ZINC000096838251	86/34/63/372863463	RAORMPHJEXMWAO-UHFFFAOYSA-N	-2	282.256	CA	-1.965	3	Anodyne	high	CAABHL	O=CN1CCN(Cc2c(C(=O)[O-])[nH]c(=O)[n-]c2=O)CC1	 
O=CN1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	ZINC000096838251	86/34/59/372863459	RAORMPHJEXMWAO-UHFFFAOYSA-N	0	282.256	CA	-1.965	1	Anodyne	mid	CAABMN	O=CN1CC[NH+](Cc2c(C(=O)[O-])[nH]c(=O)[nH]c2=O)CC1	 
O=CN1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	ZINC000096838251	86/34/51/372863451	RAORMPHJEXMWAO-UHFFFAOYSA-N	-1	282.256	CA	-1.965	0	Anodyne	ref	CAABRM	O=CN1CCN(Cc2c(C(=O)[O-])[nH]c(=O)[nH]c2=O)CC1	 
CC(=O)N1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	ZINC000096838252	11/67/07/185116707	CVHXCXQKGVNEQY-UHFFFAOYSA-N	-2	296.283	CA	-1.574	3	Anodyne	high	CAAAHL	CC(=O)N1CCN(Cc2c(C(=O)[O-])[nH]c(=O)[n-]c2=O)CC1	 
CC(=O)N1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	ZINC000096838252	11/67/05/185116705	CVHXCXQKGVNEQY-UHFFFAOYSA-N	0	296.283	CA	-1.574	1	Anodyne	mid	CAAAMN	CC(=O)N1CC[NH+](Cc2c(C(=O)[O-])[nH]c(=O)[nH]c2=O)CC1	 
CC(=O)N1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	ZINC000096838252	11/67/03/185116703	CVHXCXQKGVNEQY-UHFFFAOYSA-N	-1	296.283	CA	-1.574	0	Anodyne	ref	CAAARM	CC(=O)N1CCN(Cc2c(C(=O)[O-])[nH]c(=O)[nH]c2=O)CC1	 
N#Cc1cn([C@H](CC(N)=O)C(=O)O)c(=O)nc1O	ZINC000504466154	21/21/04/303212104	IUIDJWRBSKMAGY-RXMQYKEDSA-N	-2	252.186	CA	-1.678	0	Mild	ref	CAEBRL	N#Cc1cn([C@H](CC(N)=O)C(=O)[O-])c(=O)[n-]c1=O	 
N#Cc1cn([C@@H](CC(N)=O)C(=O)O)c(=O)nc1O	ZINC000504466155	21/18/42/303211842	IUIDJWRBSKMAGY-YFKPBYRVSA-N	-2	252.186	CA	-1.678	0	Mild	ref	CAEBRL	N#Cc1cn([C@@H](CC(N)=O)C(=O)[O-])c(=O)[n-]c1=O	 
N#Cc1cn(CC(=O)NCC(=O)O)c(=O)nc1O	ZINC000504718974	05/59/26/374055926	KADFBYQMVRAFOI-UHFFFAOYSA-N	-2	252.186	CA	-1.979	0	Mild	ref	CAEBRL	N#Cc1cn(CC(=O)NCC(=O)[O-])c(=O)[n-]c1=O