CCC[S@](=O)c1ccc2[nH]/c(=N\C(=O)OC)[nH]c2c1	ZINC000000000017	43/85/81/361438581	VXTGHWHFYNYFFV-LJQANCHMSA-N	0	281.337	CD	1.681	1	Anodyne	mid	CDAAMN	CCC[S@](=O)c1ccc2nc(NC(=O)OC)[nH]c2c1	world
CCC[S@](=O)c1ccc2[nH]/c(=N\C(=O)OC)[nH]c2c1	ZINC000000000017	43/85/65/361438565	VXTGHWHFYNYFFV-LJQANCHMSA-N	0	281.337	CD	1.681	0	Anodyne	ref	CDAARN	CCC[S@](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1	world
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1	ZINC000000014360	87/95/23/355879523	KQKPFRSPSRPDEB-UHFFFAOYSA-N	1	295.408	CD	1.321	0	Anodyne	ref	CDAARO	CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH+](C)C)c2c1	fda
COCCc1ccc(OC[C@@H](O)CNC(C)C)cc1	ZINC000001530717	71/19/23/169711923	IUBSYMUCCVWXPE-AWEZNQCLSA-N	1	267.369	CD	1.613	0	Anodyne	ref	CDAARO	COCCc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1	fda
COCCc1ccc(OC[C@H](O)CNC(C)C)cc1	ZINC000001530718	93/87/72/355938772	IUBSYMUCCVWXPE-CQSZACIVSA-N	1	267.369	CD	1.613	0	Anodyne	ref	CDAARO	COCCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	fda
CC(C)NC[C@H](O)COc1ccc(CC(=O)O)cc1	ZINC000001849613	95/38/65/355953865	PUQIRTNPJRFRCZ-LBPRGKRZSA-N	0	267.325	CD	1.051	0	Anodyne	ref	CDAARN	CC(C)[NH2+]C[C@H](O)COc1ccc(CC(=O)[O-])cc1	in-vitro
CC(C)NC[C@@H](O)COc1ccc(CC(=O)O)cc1	ZINC000001849614	95/38/30/355953830	PUQIRTNPJRFRCZ-GFCCVEGCSA-N	0	267.325	CD	1.051	0	Anodyne	ref	CDAARN	CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(=O)[O-])cc1	in-vitro
O=C(NC(=O)c1ccccc1O)c1ccccc1O	ZINC000002453187	62/11/04/374621104	QBPYSJJNOYHIPX-UHFFFAOYSA-N	-2	257.245	CD	1.668	3	Anodyne	high	CDAAHL	O=C(NC(=O)c1ccccc1[O-])c1ccccc1[O-]	in-vitro
O=C(NC(=O)c1ccccc1O)c1ccccc1O	ZINC000002453187	62/10/80/374621080	QBPYSJJNOYHIPX-UHFFFAOYSA-N	0	257.245	CD	1.668	0	Anodyne	ref	CDAARN	O=C(NC(=O)c1ccccc1O)c1ccccc1O	in-vitro
CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)O	ZINC000002557974	92/59/95/285925995	CEIWXEQZZZHLDM-AAEUAGOBSA-N	-1	279.336	CD	1.614	0	Anodyne	ref	CDAARM	CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)[O-]	in-vitro
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	ZINC000003824868	73/60/10/278736010	RHMXXJGYXNZAPX-UHFFFAOYSA-N	-2	270.24	CD	1.887	3	Clean	high	CDCAHL	Cc1cc([O-])c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O	aggregator investigational endogenous
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	ZINC000003824868	73/60/07/278736007	RHMXXJGYXNZAPX-UHFFFAOYSA-N	0	270.24	CD	1.887	1	Clean	mid	CDCAMN	Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	aggregator investigational endogenous
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O	ZINC000003824868	73/60/01/278736001	RHMXXJGYXNZAPX-UHFFFAOYSA-N	-1	270.24	CD	1.887	0	Clean	ref	CDCARM	Cc1cc(O)c2c(c1)C(=O)c1cc([O-])cc(O)c1C2=O	aggregator investigational endogenous
CCC[S@@](=O)c1ccc2[nH]/c(=N\C(=O)OC)[nH]c2c1	ZINC000004095934	05/50/04/362055004	VXTGHWHFYNYFFV-IBGZPJMESA-N	0	281.337	CD	1.681	1	Anodyne	mid	CDAAMN	CCC[S@@](=O)c1ccc2nc(NC(=O)OC)[nH]c2c1	world
CCC[S@@](=O)c1ccc2[nH]/c(=N\C(=O)OC)[nH]c2c1	ZINC000004095934	05/49/89/362054989	VXTGHWHFYNYFFV-IBGZPJMESA-N	0	281.337	CD	1.681	0	Anodyne	ref	CDAARN	CCC[S@@](=O)c1ccc2[nH]c(NC(=O)OC)nc2c1	world
O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21	ZINC000004098644	72/07/24/304720724	YDQWDHRMZQUTBA-UHFFFAOYSA-N	-1	270.24	CD	1.365	3	Clean	high	CDCAHM	O=C1c2cc(CO)cc([O-])c2C(=O)c2c(O)cccc21	in-man endogenous
O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21	ZINC000004098644	72/07/21/304720721	YDQWDHRMZQUTBA-UHFFFAOYSA-N	-2	270.24	CD	1.365	3	Clean	high	CDCAHL	O=C1c2cccc([O-])c2C(=O)c2c([O-])cc(CO)cc21	in-man endogenous
O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21	ZINC000004098644	72/07/15/304720715	YDQWDHRMZQUTBA-UHFFFAOYSA-N	0	270.24	CD	1.365	0	Clean	ref	CDCARN	O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21	in-man endogenous
O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC000004098704	22/60/31/304226031	FCDLCPWAQCPTKC-UHFFFAOYSA-N	-3	284.223	CD	1.571	3	Clean	high	CDCAHL	O=C([O-])c1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O	in-man endogenous
O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC000004098704	22/60/28/304226028	FCDLCPWAQCPTKC-UHFFFAOYSA-N	-3	284.223	CD	1.571	0	Clean	ref	CDCARL	O=C([O-])c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	in-man endogenous
CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)O	ZINC000004262491	95/01/76/169950176	CEIWXEQZZZHLDM-WCQYABFASA-N	-1	279.336	CD	1.614	0	Anodyne	ref	CDAARM	CCOC(=O)[C@@H](CCc1ccccc1)N[C@@H](C)C(=O)[O-]	in-vitro
CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)O	ZINC000004977685	04/79/25/170047925	CEIWXEQZZZHLDM-DGCLKSJQSA-N	-1	279.336	CD	1.614	0	Anodyne	ref	CDAARM	CCOC(=O)[C@@H](CCc1ccccc1)N[C@H](C)C(=O)[O-]	in-vitro
CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)O	ZINC000004977687	04/82/45/170048245	CEIWXEQZZZHLDM-YPMHNXCESA-N	-1	279.336	CD	1.614	0	Anodyne	ref	CDAARM	CCOC(=O)[C@H](CCc1ccccc1)N[C@H](C)C(=O)[O-]	in-vitro
CC(=O)c1cc(N)ccc1OC[C@@H](O)CNC(C)C	ZINC000005138351	06/99/58/170069958	DBUJVRULIBQHKT-LBPRGKRZSA-N	1	266.341	CD	1.209	0	Anodyne	ref	CDAARO	CC(=O)c1cc(N)ccc1OC[C@@H](O)C[NH2+]C(C)C	in-vitro
CC(=O)c1cc(N)ccc1OC[C@H](O)CNC(C)C	ZINC000005138354	06/99/81/170069981	DBUJVRULIBQHKT-GFCCVEGCSA-N	1	266.341	CD	1.209	0	Anodyne	ref	CDAARO	CC(=O)c1cc(N)ccc1OC[C@H](O)C[NH2+]C(C)C	in-vitro
CCCS(=O)(=O)c1ccc2[nH]/c(=N\C(=O)OC)[nH]c2c1	ZINC000005424275	09/77/67/170097767	CLSJYOLYMZNKJB-UHFFFAOYSA-N	-1	297.336	CD	1.347	3	Anodyne	high	CDAAHM	CCCS(=O)(=O)c1ccc2[n-]c(NC(=O)OC)nc2c1	world
CCCS(=O)(=O)c1ccc2[nH]/c(=N\C(=O)OC)[nH]c2c1	ZINC000005424275	09/77/66/170097766	CLSJYOLYMZNKJB-UHFFFAOYSA-N	-1	297.336	CD	1.347	3	Anodyne	high	CDAAHM	CCCS(=O)(=O)c1ccc2nc(NC(=O)OC)[n-]c2c1	world
CCCS(=O)(=O)c1ccc2[nH]/c(=N\C(=O)OC)[nH]c2c1	ZINC000005424275	09/77/64/170097764	CLSJYOLYMZNKJB-UHFFFAOYSA-N	0	297.336	CD	1.347	0	Anodyne	ref	CDAARN	CCCS(=O)(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1	world
CCOC(=O)[C@H]1C(=O)N(C)C(=O)C[C@@H]1c1ccc(F)cc1	ZINC000021297329	30/09/56/171300956	VLLPYAIUEKEIRQ-DGCLKSJQSA-N	0	293.294	CD	1.477	0	Anodyne	ref	CDABRN	CCOC(=O)[C@H]1C(=O)N(C)C(=O)C[C@@H]1c1ccc(F)cc1	in-vitro
O=C(c1ccc(O)cc1)c1ccc2n1CC[C@H]2C(=O)O	ZINC000021981231	34/43/19/171344319	PIQMOWBWPFGZMW-LLVKDONJSA-N	-2	271.272	CD	1.997	1	Anodyne	mid	CDAAML	O=C(c1ccc([O-])cc1)c1ccc2n1CC[C@H]2C(=O)[O-]	world
O=C(c1ccc(O)cc1)c1ccc2n1CC[C@H]2C(=O)O	ZINC000021981231	34/43/17/171344317	PIQMOWBWPFGZMW-LLVKDONJSA-N	-1	271.272	CD	1.997	0	Anodyne	ref	CDAARM	O=C(c1ccc(O)cc1)c1ccc2n1CC[C@H]2C(=O)[O-]	world
O=C(c1ccc(O)cc1)c1ccc2n1CC[C@@H]2C(=O)O	ZINC000021981233	34/44/10/171344410	PIQMOWBWPFGZMW-NSHDSACASA-N	-2	271.272	CD	1.997	1	Anodyne	mid	CDAAML	O=C(c1ccc([O-])cc1)c1ccc2n1CC[C@@H]2C(=O)[O-]	world
O=C(c1ccc(O)cc1)c1ccc2n1CC[C@@H]2C(=O)O	ZINC000021981233	34/44/08/171344408	PIQMOWBWPFGZMW-NSHDSACASA-N	-1	271.272	CD	1.997	0	Anodyne	ref	CDAARM	O=C(c1ccc(O)cc1)c1ccc2n1CC[C@@H]2C(=O)[O-]	world
CCOC(=O)[C@@H]1C(=O)N(C)C(=O)C[C@@H]1c1ccc(F)cc1	ZINC000021986469	85/60/32/285856032	VLLPYAIUEKEIRQ-YPMHNXCESA-N	0	293.294	CD	1.477	0	Anodyne	ref	CDABRN	CCOC(=O)[C@@H]1C(=O)N(C)C(=O)C[C@@H]1c1ccc(F)cc1	in-vitro
CCOC(=O)[C@H]1C(=O)N(C)C(=O)C[C@H]1c1ccc(F)cc1	ZINC000021986471	23/72/91/390237291	VLLPYAIUEKEIRQ-WCQYABFASA-N	0	293.294	CD	1.477	0	Anodyne	ref	CDABRN	CCOC(=O)[C@H]1C(=O)N(C)C(=O)C[C@H]1c1ccc(F)cc1	in-vitro
CCOC(=O)[C@@H]1C(=O)N(C)C(=O)C[C@H]1c1ccc(F)cc1	ZINC000021986473	34/52/81/171345281	VLLPYAIUEKEIRQ-AAEUAGOBSA-N	0	293.294	CD	1.477	0	Anodyne	ref	CDABRN	CCOC(=O)[C@@H]1C(=O)N(C)C(=O)C[C@H]1c1ccc(F)cc1	in-vitro
COc1cc2nc(N(C)CCCN)nc(N)c2cc1OC	ZINC000022048332	35/06/78/171350678	HVTJQTPDNHTWGI-UHFFFAOYSA-N	2	291.355	CD	1.014	2	Anodyne	low	CDAALP	COc1cc2nc(N(C)CCC[NH3+])[nH+]c(N)c2cc1OC	in-vitro
COc1cc2nc(N(C)CCCN)nc(N)c2cc1OC	ZINC000022048332	35/06/77/171350677	HVTJQTPDNHTWGI-UHFFFAOYSA-N	2	291.355	CD	1.014	1	Anodyne	mid	CDAAMP	COc1cc2[nH+]c(N(C)CCC[NH3+])nc(N)c2cc1OC	in-vitro
COc1cc2nc(N(C)CCCN)nc(N)c2cc1OC	ZINC000022048332	35/06/75/171350675	HVTJQTPDNHTWGI-UHFFFAOYSA-N	1	291.355	CD	1.014	0	Anodyne	ref	CDAARO	COc1cc2nc(N(C)CCC[NH3+])nc(N)c2cc1OC	in-vitro
O=c1ccn(C2CC2)c2cc(N3CCNCC3)c(F)cc12	ZINC000022055476	04/41/07/275044107	QDYUSAJJDOBXBM-UHFFFAOYSA-N	0	287.338	CD	1.885	3	Anodyne	high	CDAAHN	O=c1ccn(C2CC2)c2cc(N3CCNCC3)c(F)cc12	in-vitro
O=c1ccn(C2CC2)c2cc(N3CCNCC3)c(F)cc12	ZINC000022055476	04/41/06/275044106	QDYUSAJJDOBXBM-UHFFFAOYSA-N	1	287.338	CD	1.885	0	Anodyne	ref	CDAARO	O=c1ccn(C2CC2)c2cc(N3CC[NH2+]CC3)c(F)cc12	in-vitro
CCNC[C@@H](O)COc1ccc(CCOC)cc1	ZINC000022056324	35/12/39/171351239	HYRRKPFGZHWUPQ-CYBMUJFWSA-N	1	253.342	CD	1.225	0	Anodyne	ref	CDAARO	CC[NH2+]C[C@@H](O)COc1ccc(CCOC)cc1	in-vitro
CCNC[C@H](O)COc1ccc(CCOC)cc1	ZINC000022056328	35/09/88/171350988	HYRRKPFGZHWUPQ-ZDUSSCGKSA-N	1	253.342	CD	1.225	0	Anodyne	ref	CDAARO	CC[NH2+]C[C@H](O)COc1ccc(CCOC)cc1	in-vitro
CNC(=O)NCCSCc1csc(CN(C)C)n1	ZINC000039400974	51/13/99/377511399	SBKBNSHDHDTRKI-UHFFFAOYSA-N	1	288.442	CD	1.367	2	Anodyne	low	CDABLO	CNC(=O)NCCSCc1csc(C[NH+](C)C)n1	in-vitro
CNC(=O)NCCSCc1csc(CN(C)C)n1	ZINC000039400974	51/13/97/377511397	SBKBNSHDHDTRKI-UHFFFAOYSA-N	0	288.442	CD	1.367	0	Anodyne	ref	CDABRN	CNC(=O)NCCSCc1csc(CN(C)C)n1	in-vitro
CCOC(=O)[C@@H](CN(C)C)c1ccc(OC)cc1	ZINC000044699524	23/56/30/175235630	AYXZUXPFYCNRFQ-ZDUSSCGKSA-N	0	251.326	CD	1.904	3	Anodyne	high	CDAAHN	CCOC(=O)[C@@H](CN(C)C)c1ccc(OC)cc1	in-vitro
CCOC(=O)[C@@H](CN(C)C)c1ccc(OC)cc1	ZINC000044699524	23/56/29/175235629	AYXZUXPFYCNRFQ-ZDUSSCGKSA-N	1	251.326	CD	1.904	0	Anodyne	ref	CDAARO	CCOC(=O)[C@@H](C[NH+](C)C)c1ccc(OC)cc1	in-vitro
CCOC(=O)[C@H](CN(C)C)c1ccc(OC)cc1	ZINC000044699526	23/54/94/175235494	AYXZUXPFYCNRFQ-CYBMUJFWSA-N	0	251.326	CD	1.904	3	Anodyne	high	CDAAHN	CCOC(=O)[C@H](CN(C)C)c1ccc(OC)cc1	in-vitro
CCOC(=O)[C@H](CN(C)C)c1ccc(OC)cc1	ZINC000044699526	23/54/93/175235493	AYXZUXPFYCNRFQ-CYBMUJFWSA-N	1	251.326	CD	1.904	0	Anodyne	ref	CDAARO	CCOC(=O)[C@H](C[NH+](C)C)c1ccc(OC)cc1	in-vitro
CN(C)/C=N/S(=O)(=O)Cc1noc2ccccc12	ZINC000044699834	23/54/50/175235450	IIGSDTSFCPJXKF-XYOKQWHBSA-N	0	267.31	CD	1.248	0	Mild	ref	CDEARN	CN(C)C=NS(=O)(=O)Cc1noc2ccccc12	in-vitro
COCCc1ccccc1OC[C@@H](O)CNC(C)C	ZINC000065747779	56/91/10/184569110	RQZBCLSVVDPFIC-AWEZNQCLSA-N	1	267.369	CD	1.613	0	Anodyne	ref	CDAARO	COCCc1ccccc1OC[C@@H](O)C[NH2+]C(C)C	in-vitro
COCCc1ccccc1OC[C@H](O)CNC(C)C	ZINC000065747781	55/04/51/357550451	RQZBCLSVVDPFIC-CQSZACIVSA-N	1	267.369	CD	1.613	0	Anodyne	ref	CDAARO	COCCc1ccccc1OC[C@H](O)C[NH2+]C(C)C	in-vitro
CC(C)OCCOCc1ccc(OC[C@H](O)CO)cc1	ZINC000067664941	42/43/14/374424314	CDBFGJHSYVVSCA-CQSZACIVSA-N	0	284.352	CD	1.36	0	Anodyne	ref	CDABRN	CC(C)OCCOCc1ccc(OC[C@H](O)CO)cc1	in-vitro
CC(C)OCCOCc1ccc(OC[C@@H](O)CO)cc1	ZINC000067664942	42/48/24/374424824	CDBFGJHSYVVSCA-AWEZNQCLSA-N	0	284.352	CD	1.36	0	Anodyne	ref	CDABRN	CC(C)OCCOCc1ccc(OC[C@@H](O)CO)cc1	in-vitro
COCCOCc1ccc(OC[C@@H](O)CNC(C)C)cc1	ZINC000067664947	78/16/94/175781694	QEWDDLNGKAKJOA-HNNXBMFYSA-N	1	297.395	CD	1.587	0	Anodyne	ref	CDAARO	COCCOCc1ccc(OC[C@@H](O)C[NH2+]C(C)C)cc1	in-vitro
COCCOCc1ccc(OC[C@H](O)CNC(C)C)cc1	ZINC000067664948	42/40/20/374424020	QEWDDLNGKAKJOA-OAHLLOKOSA-N	1	297.395	CD	1.587	0	Anodyne	ref	CDAARO	COCCOCc1ccc(OC[C@H](O)C[NH2+]C(C)C)cc1	in-vitro
COC(=O)[C@]1(O)CCn2c(C(=O)c3ccccc3)ccc21	ZINC000067665144	42/42/73/374424273	BVOPXASBFYEPRL-INIZCTEOSA-N	0	285.299	CD	1.483	0	Anodyne	ref	CDAARN	COC(=O)[C@]1(O)CCn2c(C(=O)c3ccccc3)ccc21	in-vitro
COC(=O)[C@@]1(O)CCn2c(C(=O)c3ccccc3)ccc21	ZINC000067665145	42/42/84/374424284	BVOPXASBFYEPRL-MRXNPFEDSA-N	0	285.299	CD	1.483	0	Anodyne	ref	CDAARN	COC(=O)[C@@]1(O)CCn2c(C(=O)c3ccccc3)ccc21	in-vitro