O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	ZINC000000039222	28/85/24/304288524	PFYXSUNOLOJMDX-UHFFFAOYSA-N	0	256.17	CB	-0.732	0	Mild	ref	CBEARN	O=C(ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	 
OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O	ZINC000000241780	58/44/83/169584483	XHRJGHCQQPETRH-KQYNXXCUSA-N	0	286.675	CB	-0.909	0	Anodyne	ref	CBAARN	OC[C@H]1O[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O	 
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	ZINC000000896569	28/75/49/295287549	JZUFKLXOESDKRF-UHFFFAOYSA-N	0	297.745	CB	-0.351	0	Anodyne	ref	CBAARN	NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O	fda
Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O	ZINC000001530783	34/89/29/295348929	IHJCXVZDYSXXFT-UHFFFAOYSA-N	0	285.734	CB	-0.783	0	Anodyne	ref	CBAARN	Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O	in-vivo
O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O	ZINC000001531009	30/37/28/351303728	IIDJRNMFWXDHID-UHFFFAOYSA-N	-4	283.113	CB	-0.374	3	Anodyne	high	CBAAHL	O=P([O-])([O-])C(O)(Cc1cccnc1)P(=O)([O-])[O-]	fda
O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O	ZINC000001531009	30/37/25/351303725	IIDJRNMFWXDHID-UHFFFAOYSA-N	-2	283.113	CB	-0.374	2	Anodyne	low	CBAALL	O=P([O-])(O)C(O)(Cc1cccnc1)[P@](=O)([O-])O	fda
O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O	ZINC000001531009	30/37/17/351303717	IIDJRNMFWXDHID-UHFFFAOYSA-N	-2	283.113	CB	-0.374	2	Anodyne	low	CBAALL	O=P([O-])(O)C(O)(Cc1cccnc1)[P@@](=O)([O-])O	fda
C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	ZINC000001543475	30/40/16/351304016	SGOIRFVFHAKUTI-ZCFIWIBFSA-N	-2	287.216	CB	-0.051	1	Anodyne	mid	CBAAML	C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)([O-])[O-]	fda
C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	ZINC000001543475	30/40/13/351304013	SGOIRFVFHAKUTI-ZCFIWIBFSA-N	-1	287.216	CB	-0.051	1	Anodyne	mid	CBAAMM	C[C@H](Cn1cnc2c(N)ncnc21)OC[P@](=O)([O-])O	fda
C[C@H](Cn1cnc2c(N)ncnc21)OCP(=O)(O)O	ZINC000001543475	30/40/07/351304007	SGOIRFVFHAKUTI-ZCFIWIBFSA-N	-1	287.216	CB	-0.051	0	Anodyne	ref	CBAARM	C[C@H](Cn1cnc2c(N)ncnc21)OC[P@@](=O)([O-])O	fda
O=C(O)CC[C@@](CC(=O)O)(C(=O)O)P(=O)(O)O	ZINC000001850483	30/65/71/351306571	SZHQPBJEOCHCKM-SSDOTTSWSA-N	-5	270.13	CB	-0.673	3	Anodyne	high	CBAAHL	O=C([O-])CC[C@@](CC(=O)[O-])(C(=O)[O-])P(=O)([O-])[O-]	 
O=C(O)CC[C@@](CC(=O)O)(C(=O)O)P(=O)(O)O	ZINC000001850483	30/65/68/351306568	SZHQPBJEOCHCKM-SSDOTTSWSA-N	-4	270.13	CB	-0.673	1	Anodyne	mid	CBAAML	O=C([O-])CC[C@@](CC(=O)[O-])(C(=O)[O-])[P@@](=O)([O-])O	 
O=C(O)CC[C@@](CC(=O)O)(C(=O)O)P(=O)(O)O	ZINC000001850483	30/65/64/351306564	SZHQPBJEOCHCKM-SSDOTTSWSA-N	-4	270.13	CB	-0.673	0	Anodyne	ref	CBAARL	O=C([O-])CC[C@@](CC(=O)[O-])(C(=O)[O-])[P@](=O)([O-])O	 
O=C(O)CC[C@](CC(=O)O)(C(=O)O)P(=O)(O)O	ZINC000001850484	30/70/03/351307003	SZHQPBJEOCHCKM-ZETCQYMHSA-N	-5	270.13	CB	-0.673	3	Anodyne	high	CBAAHL	O=C([O-])CC[C@](CC(=O)[O-])(C(=O)[O-])P(=O)([O-])[O-]	 
O=C(O)CC[C@](CC(=O)O)(C(=O)O)P(=O)(O)O	ZINC000001850484	30/69/99/351306999	SZHQPBJEOCHCKM-ZETCQYMHSA-N	-4	270.13	CB	-0.673	1	Anodyne	mid	CBAAML	O=C([O-])CC[C@](CC(=O)[O-])(C(=O)[O-])[P@@](=O)([O-])O	 
O=C(O)CC[C@](CC(=O)O)(C(=O)O)P(=O)(O)O	ZINC000001850484	30/69/95/351306995	SZHQPBJEOCHCKM-ZETCQYMHSA-N	-4	270.13	CB	-0.673	0	Anodyne	ref	CBAARL	O=C([O-])CC[C@](CC(=O)[O-])(C(=O)[O-])[P@](=O)([O-])O	 
Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	ZINC000001997125	36/33/00/295363300	UVSMNLNDYGZFPF-MRVPVSSYSA-N	0	273.248	CB	-0.33	0	Anodyne	ref	CBAARN	Nc1cccc2c1C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	fda
NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000001999491	30/66/97/351306697	PUUSSSIBPPTKTP-UHFFFAOYSA-N	-3	277.15	CB	-0.493	3	Anodyne	high	CBAAHL	[NH3+]CCCCCC(O)(P(=O)([O-])[O-])P(=O)([O-])[O-]	world
NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000001999491	30/66/91/351306691	PUUSSSIBPPTKTP-UHFFFAOYSA-N	-1	277.15	CB	-0.493	2	Anodyne	low	CBAALM	[NH3+]CCCCCC(O)(P(=O)([O-])O)[P@](=O)([O-])O	world
NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O	ZINC000001999491	30/66/86/351306686	PUUSSSIBPPTKTP-UHFFFAOYSA-N	-1	277.15	CB	-0.493	2	Anodyne	low	CBAALM	[NH3+]CCCCCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O	world
O=Cc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O	ZINC000002513948	30/92/44/351309244	DILXLMRYFWFBGR-UHFFFAOYSA-N	-2	266.252	CB	-0.007	0	Anodyne	ref	CBAARL	O=Cc1cc(S(=O)(=O)[O-])ccc1S(=O)(=O)[O-]	 
CC(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	ZINC000002525827	30/88/31/351308831	BKAYIFDRRZZKNF-VIFPVBQESA-N	0	268.273	CB	-0.952	2	Anodyne	low	CBAALN	CC(=O)NCCC(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-]	in-vitro
CC(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	ZINC000002525827	30/88/28/351308828	BKAYIFDRRZZKNF-VIFPVBQESA-N	0	268.273	CB	-0.952	2	Anodyne	low	CBAALN	CC(=O)NCCC(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-]	in-vitro
CC(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	ZINC000002525827	30/88/25/351308825	BKAYIFDRRZZKNF-VIFPVBQESA-N	-1	268.273	CB	-0.952	1	Anodyne	mid	CBAAMM	CC(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)[O-]	in-vitro
CC(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O	ZINC000002525827	30/88/20/351308820	BKAYIFDRRZZKNF-VIFPVBQESA-N	-1	268.273	CB	-0.952	0	Anodyne	ref	CBAARM	CC(=O)NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)[O-]	in-vitro
C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO	ZINC000003802690	91/36/85/169913685	QDGZDCVAUDNJFG-FXQIFTODSA-N	0	277.284	CB	-0.828	0	Mild	ref	CBEARN	C=C1[C@@H](n2cnc3c(=O)[nH]c(N)nc32)C[C@H](O)[C@H]1CO	fda
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1	ZINC000003861379	31/52/51/351315251	HSHGZXNAXBPPDL-HZGVNTEJSA-N	0	272.282	CB	-0.869	1	Anodyne	mid	CBAAMN	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H]([NH3+])[C@H]2SC1	in-vitro
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1	ZINC000003861379	31/52/30/351315230	HSHGZXNAXBPPDL-HZGVNTEJSA-N	-1	272.282	CB	-0.869	0	Anodyne	ref	CBAARM	CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@@H](N)[C@H]2SC1	in-vitro
Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	ZINC000003940470	36/33/31/295363331	UVSMNLNDYGZFPF-QMMMGPOBSA-N	0	273.248	CB	-0.33	0	Anodyne	ref	CBAARN	Nc1cccc2c1C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	fda
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12	ZINC000004097225	20/25/74/296202574	ZSKVGTPCRGIANV-ZXFLCMHBSA-N	0	299.352	CB	-0.176	0	Anodyne	ref	CBAARN	C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SCCNC=[NH2+])C[C@H]12	fda
Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000004467870	96/98/15/169969815	HBOMLICNUCNMMY-BWZBUEFSSA-N	0	267.245	CB	-0.196	0	Clean	ref	CBCARN	Cc1cn([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O	in-vitro
O=C[C@H](O)[C@@H](O)[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O	ZINC000006116305	17/72/64/170177264	XTVRQMKOKFFGDZ-ZOLYEBIHSA-N	0	268.265	CB	-0.618	0	Mild	ref	CBEARN	O=C[C@H](O)[C@@H](O)[C@@H]1O[C@H](c2ccccc2)OC[C@H]1O	in-vitro
O=C[C@H](O)[C@@H](O)[C@@H]1O[C@@H](c2ccccc2)OC[C@H]1O	ZINC000006116497	17/74/56/170177456	XTVRQMKOKFFGDZ-CLPYTZEMSA-N	0	268.265	CB	-0.618	0	Mild	ref	CBEARN	O=C[C@H](O)[C@@H](O)[C@@H]1O[C@@H](c2ccccc2)OC[C@H]1O	in-vitro
C[C@H](O)CN(CCN(C[C@H](C)O)C[C@@H](C)O)C[C@@H](C)O	ZINC000019363525	34/87/20/351348720	NSOXQYCFHDMMGV-KPWCQOOUSA-N	1	292.42	CB	-0.886	1	Anodyne	mid	CBAAMO	C[C@H](O)CN(CC[N@H+](C[C@H](C)O)C[C@@H](C)O)C[C@@H](C)O	in-man
C[C@H](O)CN(CCN(C[C@H](C)O)C[C@@H](C)O)C[C@@H](C)O	ZINC000019363525	34/87/13/351348713	NSOXQYCFHDMMGV-KPWCQOOUSA-N	1	292.42	CB	-0.886	0	Anodyne	ref	CBAARO	C[C@H](O)CN(CC[N@@H+](C[C@H](C)O)C[C@@H](C)O)C[C@@H](C)O	in-man
C[C@H](O)CN(CCN(C[C@@H](C)O)C[C@@H](C)O)C[C@H](C)O	ZINC000019364877	17/97/74/296179774	NSOXQYCFHDMMGV-KJGYPYNMSA-N	1	292.42	CB	-0.886	1	Anodyne	mid	CBAAMO	C[C@H](O)C[NH+](CCN(C[C@@H](C)O)C[C@@H](C)O)C[C@H](C)O	in-vitro
C[C@H](O)CN(CCN(C[C@@H](C)O)C[C@@H](C)O)C[C@H](C)O	ZINC000019364877	17/97/72/296179772	NSOXQYCFHDMMGV-KJGYPYNMSA-N	1	292.42	CB	-0.886	0	Anodyne	ref	CBAARO	C[C@H](O)CN(CC[NH+](C[C@@H](C)O)C[C@@H](C)O)C[C@H](C)O	in-vitro
Nc1ncnc2c1ncn2CCOCP(=O)(O)O	ZINC000021297308	30/09/18/171300918	SUPKOOSCJHTBAH-UHFFFAOYSA-N	-2	273.189	CB	-0.44	1	Anodyne	mid	CBAAML	Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-]	in-man
Nc1ncnc2c1ncn2CCOCP(=O)(O)O	ZINC000021297308	30/09/16/171300916	SUPKOOSCJHTBAH-UHFFFAOYSA-N	-1	273.189	CB	-0.44	1	Anodyne	mid	CBAAMM	Nc1ncnc2c1ncn2CCOC[P@](=O)([O-])O	in-man
Nc1ncnc2c1ncn2CCOCP(=O)(O)O	ZINC000021297308	30/09/15/171300915	SUPKOOSCJHTBAH-UHFFFAOYSA-N	-1	273.189	CB	-0.44	0	Anodyne	ref	CBAARM	Nc1ncnc2c1ncn2CCOC[P@@](=O)([O-])O	in-man
COC(=O)CO/N=C(/C(=O)O)c1csc(N)n1	ZINC000021989247	34/62/92/171346292	AGFYEFQBXHONNW-IZZDOVSWSA-N	-1	259.243	CB	-0.296	0	Mild	ref	CBEBRM	COC(=O)CO/N=C(/C(=O)[O-])c1csc(N)n1	 
COC(=O)c1c(Cl)nn(C)c1S(N)(=O)=O	ZINC000039043258	16/16/31/174161631	PVZNZXMAJKZBCU-UHFFFAOYSA-N	0	253.667	CB	-0.493	0	Anodyne	ref	CBAARN	COC(=O)c1c(Cl)nn(C)c1S(N)(=O)=O	 
C[C@H](O)CN(CCN(C[C@H](C)O)C[C@H](C)O)C[C@H](C)O	ZINC000100648388	78/16/09/351781609	NSOXQYCFHDMMGV-XUXIUFHCSA-N	1	292.42	CB	-0.886	0	Anodyne	ref	CBAARO	C[C@H](O)CN(CC[NH+](C[C@H](C)O)C[C@H](C)O)C[C@H](C)O	in-vitro
C[C@H](O)CN(CCN(C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	ZINC000100648389	78/16/84/351781684	NSOXQYCFHDMMGV-XDQVBPFNSA-N	1	292.42	CB	-0.886	1	Anodyne	mid	CBAAMO	C[C@H](O)CN(CC[N@H+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	in-vitro
C[C@H](O)CN(CCN(C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	ZINC000100648389	78/16/80/351781680	NSOXQYCFHDMMGV-XDQVBPFNSA-N	1	292.42	CB	-0.886	1	Anodyne	mid	CBAAMO	C[C@H](O)CN(CC[N@@H+](C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	in-vitro
C[C@H](O)CN(CCN(C[C@H](C)O)C[C@@H](C)O)C[C@H](C)O	ZINC000100648389	78/16/78/351781678	NSOXQYCFHDMMGV-XDQVBPFNSA-N	1	292.42	CB	-0.886	0	Anodyne	ref	CBAARO	C[C@H](O)CN(CC[NH+](C[C@H](C)O)C[C@H](C)O)C[C@@H](C)O	in-vitro