O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCCCC1	ZINC000000055669	51/99/45/169519945	PRONCFJXFOAGHB-UHFFFAOYSA-N	-1	253.258	CB	-0.253	3	Anodyne	high	CBAAHM	O=C([O-])c1[nH]c(=O)[n-]c(=O)c1C[NH+]1CCCCC1	in-vitro
O=C(O)c1[nH]c(=O)[nH]c(=O)c1CN1CCCCC1	ZINC000000055669	51/99/43/169519943	PRONCFJXFOAGHB-UHFFFAOYSA-N	0	253.258	CB	-0.253	0	Anodyne	ref	CBAARN	O=C([O-])c1[nH]c(=O)[nH]c(=O)c1C[NH+]1CCCCC1	in-vitro
CC1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	ZINC000001428281	30/25/47/351302547	YISQKNADCVNXKI-UHFFFAOYSA-N	-1	267.285	CB	-0.007	3	Anodyne	high	CBAAHM	CC1CC[NH+](Cc2c(C(=O)[O-])[nH]c(=O)[n-]c2=O)CC1	 
CC1CCN(Cc2c(C(=O)O)[nH]c(=O)[nH]c2=O)CC1	ZINC000001428281	30/25/41/351302541	YISQKNADCVNXKI-UHFFFAOYSA-N	0	267.285	CB	-0.007	0	Anodyne	ref	CBAARN	CC1CC[NH+](Cc2c(C(=O)[O-])[nH]c(=O)[nH]c2=O)CC1	 
O=C(O)C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	ZINC000003887056	03/65/92/304036592	MFBQOHXMMCTIFD-ZCFIWIBFSA-N	-1	260.271	CB	-0.763	0	Anodyne	ref	CBAARM	O=C([O-])C1=NN([C@@H]2CCS(=O)(=O)C2)C(=O)CC1	 
O=C(O)C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	ZINC000003887057	92/01/71/169920171	MFBQOHXMMCTIFD-LURJTMIESA-N	-1	260.271	CB	-0.763	0	Anodyne	ref	CBAARM	O=C([O-])C1=NN([C@H]2CCS(=O)(=O)C2)C(=O)CC1	 
O=C(Cc1ccc(O)cc1)NC=C1C(=O)NC(=O)NC1=O	ZINC000006495079	20/73/88/170207388	LHKHCMKBDRFWLC-UHFFFAOYSA-N	0	289.247	CB	-0.699	2	Clean	low	CBCBLN	O=C(Cc1ccc(O)cc1)NC=C1C(=O)NC(=O)NC1=O	 
O=C(Cc1ccc(O)cc1)NC=C1C(=O)NC(=O)NC1=O	ZINC000006495079	20/73/87/170207387	LHKHCMKBDRFWLC-UHFFFAOYSA-N	-1	289.247	CB	-0.699	0	Clean	ref	CBCBRM	O=C(Cc1ccc(O)cc1)NC=C1C(=O)[N-]C(=O)NC1=O	 
Cc1cc(C(=O)N2CCN(C)CC2)nn1CC(=O)O	ZINC000044831551	44/57/05/351445705	APIZLFHYSUJPNI-UHFFFAOYSA-N	0	266.301	CB	-0.336	2	Anodyne	low	CBABLN	Cc1cc(C(=O)N2CC[NH+](C)CC2)nn1CC(=O)[O-]	 
Cc1cc(C(=O)N2CCN(C)CC2)nn1CC(=O)O	ZINC000044831551	44/56/94/351445694	APIZLFHYSUJPNI-UHFFFAOYSA-N	-1	266.301	CB	-0.336	0	Anodyne	ref	CBABRM	Cc1cc(C(=O)N2CCN(C)CC2)nn1CC(=O)[O-]	 
Cc1cc(C(=O)N2CCOCC2)nn1CC(=O)O	ZINC000044831554	44/67/13/351446713	OMGDLUSWRJZKCX-UHFFFAOYSA-N	-1	253.258	CB	-0.251	0	Anodyne	ref	CBABRM	Cc1cc(C(=O)N2CCOCC2)nn1CC(=O)[O-]	 
Cc1cc(C(=O)N2CCOCC2)n(CC(=O)O)n1	ZINC000044831559	44/59/02/351445902	XTWFKSWDJJUOAK-UHFFFAOYSA-N	-1	253.258	CB	-0.251	0	Anodyne	ref	CBABRM	Cc1cc(C(=O)N2CCOCC2)n(CC(=O)[O-])n1	 
Cc1[nH]c(=O)[nH]c(=O)c1CCc1nnc(S)o1	ZINC000061957872	57/35/91/351573591	GDCUVCXZDRCQDM-UHFFFAOYSA-N	0	254.271	CB	-0.171	2	Anodyne	low	CBAALN	Cc1[nH]c(=O)[nH]c(=O)c1CCc1n[nH]c(=S)o1	 
Cc1[nH]c(=O)[nH]c(=O)c1CCc1nnc(S)o1	ZINC000061957872	57/35/88/351573588	GDCUVCXZDRCQDM-UHFFFAOYSA-N	0	254.271	CB	-0.171	2	Anodyne	low	CBAALN	Cc1[nH]c(=O)[nH]c(=O)c1CCC1N=NC(=S)O1	 
Cc1[nH]c(=O)[nH]c(=O)c1CCc1nnc(S)o1	ZINC000061957872	57/35/78/351573578	GDCUVCXZDRCQDM-UHFFFAOYSA-N	-1	254.271	CB	-0.171	0	Anodyne	ref	CBAARM	Cc1[nH]c(=O)[nH]c(=O)c1CCc1n[n-]c(=S)o1	 
N#Cc1cn([C@H](Cc2cnc[nH]2)C(=O)O)c(=O)nc1O	ZINC000585090168	32/22/84/570322284	XHDJLVSLZQIQQB-MRVPVSSYSA-N	-1	275.224	CB	-0.588	2	Mild	low	CBEBLM	N#Cc1cn([C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c(=O)[n-]c1=O	 
N#Cc1cn([C@H](Cc2cnc[nH]2)C(=O)O)c(=O)nc1O	ZINC000585090168	32/22/82/570322282	XHDJLVSLZQIQQB-MRVPVSSYSA-N	-1	275.224	CB	-0.588	2	Mild	low	CBEBLM	N#Cc1cn([C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c(=O)[n-]c1=O	 
N#Cc1cn([C@H](Cc2cnc[nH]2)C(=O)O)c(=O)nc1O	ZINC000585090168	32/22/80/570322280	XHDJLVSLZQIQQB-MRVPVSSYSA-N	-2	275.224	CB	-0.588	1	Mild	mid	CBEBML	N#Cc1cn([C@H](Cc2cnc[nH]2)C(=O)[O-])c(=O)[n-]c1=O	 
N#Cc1cn([C@H](Cc2cnc[nH]2)C(=O)O)c(=O)nc1O	ZINC000585090168	32/22/77/570322277	XHDJLVSLZQIQQB-MRVPVSSYSA-N	-1	275.224	CB	-0.588	0	Mild	ref	CBEBRM	N#Cc1cn([C@H](Cc2c[nH]cn2)C(=O)[O-])c(=O)[n-]c1=O	 
N#Cc1cn([C@@H](Cc2cnc[nH]2)C(=O)O)c(=O)nc1O	ZINC000585090169	32/22/76/570322276	XHDJLVSLZQIQQB-QMMMGPOBSA-N	-1	275.224	CB	-0.588	2	Mild	low	CBEBLM	N#Cc1cn([C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c(=O)[n-]c1=O	 
N#Cc1cn([C@@H](Cc2cnc[nH]2)C(=O)O)c(=O)nc1O	ZINC000585090169	32/22/74/570322274	XHDJLVSLZQIQQB-QMMMGPOBSA-N	-1	275.224	CB	-0.588	2	Mild	low	CBEBLM	N#Cc1cn([C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c(=O)[n-]c1=O	 
N#Cc1cn([C@@H](Cc2cnc[nH]2)C(=O)O)c(=O)nc1O	ZINC000585090169	32/22/73/570322273	XHDJLVSLZQIQQB-QMMMGPOBSA-N	-2	275.224	CB	-0.588	1	Mild	mid	CBEBML	N#Cc1cn([C@@H](Cc2cnc[nH]2)C(=O)[O-])c(=O)[n-]c1=O	 
N#Cc1cn([C@@H](Cc2cnc[nH]2)C(=O)O)c(=O)nc1O	ZINC000585090169	32/22/70/570322270	XHDJLVSLZQIQQB-QMMMGPOBSA-N	-1	275.224	CB	-0.588	0	Mild	ref	CBEBRM	N#Cc1cn([C@@H](Cc2c[nH]cn2)C(=O)[O-])c(=O)[n-]c1=O	 
N[C@H](CNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)O	ZINC000585090175	25/06/35/570250635	CXHGZENYYVZNDO-SECBINFHSA-N	-2	292.247	CB	-0.36	3	Anodyne	high	CBABHL	N[C@H](CNC(=O)c1cc2ccc([O-])cc2oc1=O)C(=O)[O-]	 
N[C@H](CNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)O	ZINC000585090175	25/06/30/570250630	CXHGZENYYVZNDO-SECBINFHSA-N	-1	292.247	CB	-0.36	1	Anodyne	mid	CBABMM	[NH3+][C@H](CNC(=O)c1cc2ccc([O-])cc2oc1=O)C(=O)[O-]	 
N[C@H](CNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)O	ZINC000585090175	25/06/23/570250623	CXHGZENYYVZNDO-SECBINFHSA-N	0	292.247	CB	-0.36	0	Anodyne	ref	CBABRN	[NH3+][C@H](CNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)[O-]	 
N[C@@H](CNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)O	ZINC000585090176	25/06/76/570250676	CXHGZENYYVZNDO-VIFPVBQESA-N	-2	292.247	CB	-0.36	3	Anodyne	high	CBABHL	N[C@@H](CNC(=O)c1cc2ccc([O-])cc2oc1=O)C(=O)[O-]	 
N[C@@H](CNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)O	ZINC000585090176	25/06/74/570250674	CXHGZENYYVZNDO-VIFPVBQESA-N	-1	292.247	CB	-0.36	1	Anodyne	mid	CBABMM	[NH3+][C@@H](CNC(=O)c1cc2ccc([O-])cc2oc1=O)C(=O)[O-]	 
N[C@@H](CNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)O	ZINC000585090176	25/06/72/570250672	CXHGZENYYVZNDO-VIFPVBQESA-N	0	292.247	CB	-0.36	0	Anodyne	ref	CBABRN	[NH3+][C@@H](CNC(=O)c1cc2ccc(O)cc2oc1=O)C(=O)[O-]