CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1	ZINC000000001380	87/99/05/355879905	UACOQEQOBAQRDQ-UHFFFAOYSA-N	-1	257.311	CD	1.415	0	Anodyne	ref	CDAARM	CCN(CC)S(=O)(=O)c1ccc(C(=O)[O-])cc1	in-man
O=C(O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	ZINC000000028143	99/30/80/361993080	VAYRSTHMTWUHGE-AWEZNQCLSA-N	-1	295.294	CD	1.978	0	Anodyne	ref	CDAARM	O=C([O-])[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	in-vitro biogenic
O=C(O)[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	ZINC000000028144	99/31/51/361993151	VAYRSTHMTWUHGE-CQSZACIVSA-N	-1	295.294	CD	1.978	0	Anodyne	ref	CDAARM	O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O	in-vitro biogenic
COc1cc(C=O)cc(Cl)c1OC(=O)N1CCOCC1	ZINC000000028987	87/94/66/355879466	NGDBWJXPRWHXAT-UHFFFAOYSA-N	0	299.71	CD	1.992	0	Anodyne	ref	CDAARN	COc1cc(C=O)cc(Cl)c1OC(=O)N1CCOCC1	 
COc1ccc(C=O)cc1OC(=O)N1CCOCC1	ZINC000000035115	88/04/37/355880437	NRVUFSWVIXWMBG-UHFFFAOYSA-N	0	265.265	CD	1.339	0	Anodyne	ref	CDAARN	COc1ccc(C=O)cc1OC(=O)N1CCOCC1	in-vitro biogenic
COc1ccc(C=O)cc1Cn1cc([N+](=O)[O-])cn1	ZINC000000035781	51/20/66/169512066	XMSJDGSKTKNJLS-UHFFFAOYSA-N	0	261.237	CD	1.661	0	Bother	ref	CDBARN	COc1ccc(C=O)cc1Cn1cc([N+](=O)[O-])cn1	 
CCOC(=O)c1sc(N)c(C(=O)OCC)c1C	ZINC000000035834	88/01/84/355880184	DGVXLHAJVRRLGV-UHFFFAOYSA-N	0	257.311	CD	1.992	0	Anodyne	ref	CDAARN	CCOC(=O)c1sc(N)c(C(=O)OCC)c1C	 
Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1O	ZINC000000056583	38/47/80/285384780	ABXZOXDTHTTZJW-LBPRGKRZSA-N	0	287.315	CD	1.939	3	Clean	high	CDCAHN	Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1O	in-man endogenous
Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1O	ZINC000000056583	38/47/78/285384778	ABXZOXDTHTTZJW-LBPRGKRZSA-N	1	287.315	CD	1.939	0	Clean	ref	CDCARO	Oc1ccc(C[C@@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1O	in-man endogenous
Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O	ZINC000000056584	06/08/48/275060848	ABXZOXDTHTTZJW-GFCCVEGCSA-N	0	287.315	CD	1.939	3	Clean	high	CDCAHN	Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O	in-man endogenous
Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O	ZINC000000056584	06/08/47/275060847	ABXZOXDTHTTZJW-GFCCVEGCSA-N	1	287.315	CD	1.939	0	Clean	ref	CDCARO	Oc1ccc(C[C@H]2[NH2+]CCc3cc(O)c(O)cc32)cc1O	in-man endogenous
O=C(O)CSc1ccc(C(=O)O)cc1[N+](=O)[O-]	ZINC000000058224	03/78/18/358037818	JTCYKOZBAMATGW-UHFFFAOYSA-N	-2	257.223	CD	1.47	0	Bother	ref	CDBARL	O=C([O-])CSc1ccc(C(=O)[O-])cc1[N+](=O)[O-]	 
O=C(OCn1nnc2ccccc2c1=O)c1cccnc1	ZINC000000067144	88/33/16/355883316	PJXSSNFDSOFYGC-UHFFFAOYSA-N	0	282.259	CD	1.001	0	Anodyne	ref	CDAARN	O=C(OCn1nnc2ccccc2c1=O)c1cccnc1	 
COc1ccc(C(=O)O)cc1I	ZINC000000096394	09/89/52/295098952	HNJSYSWRPCCSQI-UHFFFAOYSA-N	-1	278.045	CD	1.998	0	Anodyne	ref	CDAARM	COc1ccc(C(=O)[O-])cc1I	 
Cc1cccn2c(=O)c(C=O)c(N3CCCCC3)nc12	ZINC000000127740	40/16/54/281401654	UIOZEXLUWLVZRO-UHFFFAOYSA-N	0	271.32	CD	1.806	0	Anodyne	ref	CDAARN	Cc1cccn2c(=O)c(C=O)c(N3CCCCC3)nc12	 
COC(=O)c1ccc(NC(C)=O)c(C(=O)OC)c1	ZINC000000136575	88/97/85/355889785	AHXVBCYCPXILLV-UHFFFAOYSA-N	0	251.238	CD	1.218	0	Anodyne	ref	CDAARN	COC(=O)c1ccc(NC(C)=O)c(C(=O)OC)c1	 
Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1	ZINC000000142735	55/19/84/169551984	TWDXGFYTZRHHCF-UHFFFAOYSA-N	0	254.355	CD	1.88	0	Anodyne	ref	CDAARN	Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1	 
Cc1ccc(S(=O)(=O)NCc2ccccn2)cc1	ZINC000000145313	89/08/47/355890847	UVXVYQURGLFLAJ-UHFFFAOYSA-N	0	262.334	CD	1.869	0	Anodyne	ref	CDAARN	Cc1ccc(S(=O)(=O)NCc2ccccn2)cc1	 
COc1ccc(CCN2C[C@@H](C(=O)O)CC2=O)cc1OC	ZINC000000151471	89/18/12/355891812	LENAMXSEAKOBKB-NSHDSACASA-N	-1	293.319	CD	1.179	0	Anodyne	ref	CDAARM	COc1ccc(CCN2C[C@@H](C(=O)[O-])CC2=O)cc1OC	aggregator
COc1ccc(CCN2C[C@H](C(=O)O)CC2=O)cc1OC	ZINC000000151473	55/55/26/169555526	LENAMXSEAKOBKB-LLVKDONJSA-N	-1	293.319	CD	1.179	0	Anodyne	ref	CDAARM	COc1ccc(CCN2C[C@H](C(=O)[O-])CC2=O)cc1OC	aggregator
O=C(O)Cc1ccc(I)cc1	ZINC000000156360	89/14/86/355891486	FJSHTWVDFAUNCO-UHFFFAOYSA-N	-1	262.046	CD	1.918	0	Anodyne	ref	CDAARM	O=C([O-])Cc1ccc(I)cc1	 
CCN(CC)S(=O)(=O)c1ccc(C(C)=O)cc1	ZINC000000198996	89/50/95/355895095	OKAAHYQTIYWBEL-UHFFFAOYSA-N	0	255.339	CD	1.92	0	Anodyne	ref	CDAARN	CCN(CC)S(=O)(=O)c1ccc(C(C)=O)cc1	 
Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@H]4C2=O)cc1	ZINC000000207859	63/11/25/301631125	KUFKGDZHWPMXNX-LMOYCYGVSA-N	-1	285.299	CD	1.366	0	Anodyne	ref	CDAARM	Cc1ccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@H]4C2=O)cc1	 
COc1cc(NC(=O)/C=C/C(=O)O)cc(OC)c1	ZINC000000217003	89/77/46/355897746	MEOBTNFTCQWRMP-ONEGZZNKSA-N	-1	251.238	CD	1.283	0	Anodyne	ref	CDAARM	COc1cc(NC(=O)/C=C/C(=O)[O-])cc(OC)c1	 
O=C(NNC(=O)c1ccccc1O)c1ccccc1O	ZINC000000225708	10/20/44/581102044	UORSDGBOJHYJLV-UHFFFAOYSA-N	-2	272.26	CD	1.173	3	Reactive	high	CDGAHL	O=C(NNC(=O)c1ccccc1[O-])c1ccccc1[O-]	 
O=C(NNC(=O)c1ccccc1O)c1ccccc1O	ZINC000000225708	10/20/43/581102043	UORSDGBOJHYJLV-UHFFFAOYSA-N	0	272.26	CD	1.173	0	Reactive	ref	CDGARN	O=C(NNC(=O)c1ccccc1O)c1ccccc1O	 
CCOC(=O)c1cc(O)c(C(=O)OCC)cc1O	ZINC000000226153	58/03/58/169580358	UQOUOXLHXPHDHF-UHFFFAOYSA-N	0	254.238	CD	1.451	0	Anodyne	ref	CDAARN	CCOC(=O)c1cc(O)c(C(=O)OCC)cc1O	 
O=C(O)CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O	ZINC000000241013	58/41/71/169584171	IXBWSNDGYRTQSF-UHFFFAOYSA-N	-1	278.22	CD	1.056	0	Bother	ref	CDBARM	O=C([O-])CCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O	 
O=C(O)c1nccnc1C(=O)Nc1ccc(Cl)cn1	ZINC000000242533	89/82/60/355898260	IFJKAXKRMIJQHS-UHFFFAOYSA-N	-1	278.655	CD	1.475	0	Anodyne	ref	CDAARM	O=C([O-])c1nccnc1C(=O)Nc1ccc(Cl)cn1	 
Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	ZINC000000246428	89/82/48/355898248	FHCOBXPSQPZHOU-UHFFFAOYSA-N	0	254.355	CD	1.834	0	Anodyne	ref	CDAARN	Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1	 
O=c1[nH]cc(Br)cc1Br	ZINC000000254713	89/93/23/355899323	XIFRODWVHSZAMM-UHFFFAOYSA-N	-1	252.893	CD	1.9	3	Anodyne	high	CDAAHM	O=c1[n-]cc(Br)cc1Br	 
O=c1[nH]cc(Br)cc1Br	ZINC000000254713	89/93/20/355899320	XIFRODWVHSZAMM-UHFFFAOYSA-N	0	252.893	CD	1.9	0	Anodyne	ref	CDAARN	O=c1[nH]cc(Br)cc1Br	 
O=C(O)CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O	ZINC000000267562	41/31/47/359413147	DVNZSMVITJTPOD-UHFFFAOYSA-N	-1	278.22	CD	1.056	0	Bother	ref	CDBARM	O=C([O-])CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O	 
CC1CCN(S(=O)(=O)c2ccc(N)cc2)CC1	ZINC000000287921	90/08/62/355900862	NTUKRLPMKLQAAE-UHFFFAOYSA-N	0	254.355	CD	1.689	0	Anodyne	ref	CDAARN	CC1CCN(S(=O)(=O)c2ccc(N)cc2)CC1	 
O=CN1N=C(C(F)(F)F)C[C@]1(O)c1ccncc1	ZINC000000301845	90/19/22/355901922	GHGNIOAAJRMRPN-VIFPVBQESA-N	0	259.187	CD	1.007	0	Anodyne	ref	CDAARN	O=CN1NC(C(F)(F)F)=C[C@]1(O)c1ccncc1	 
O=CN1N=C(C(F)(F)F)C[C@@]1(O)c1ccncc1	ZINC000000301847	44/21/12/296442112	GHGNIOAAJRMRPN-SECBINFHSA-N	0	259.187	CD	1.007	0	Anodyne	ref	CDAARN	O=CN1NC(C(F)(F)F)=C[C@@]1(O)c1ccncc1	 
Cn1c(N)nc(Nc2ccc(Cl)cc2)c(NC=O)c1=O	ZINC000000330356	90/44/96/355904496	GCOMJJNVXFSQNG-UHFFFAOYSA-N	0	293.714	CD	1.328	0	Anodyne	ref	CDAARN	Cn1c(N)nc(Nc2ccc(Cl)cc2)c(NC=O)c1=O	 
[O-][n+]1cc(Br)ccc1Br	ZINC000000330780	90/46/33/355904633	PULUIMDLAQFXTQ-UHFFFAOYSA-N	0	252.893	CD	1.845	0	Anodyne	ref	CDAARN	[O-][n+]1cc(Br)ccc1Br	 
[O-][n+]1c(Br)cccc1Br	ZINC000000330781	84/96/06/304849606	YOJAFCXACCYASM-UHFFFAOYSA-N	0	252.893	CD	1.845	0	Anodyne	ref	CDAARN	[O-][n+]1c(Br)cccc1Br	 
[O-][n+]1cc(Br)c(O)c(Br)c1	ZINC000000330784	90/46/01/355904601	CQZQZNCIVDIWIF-UHFFFAOYSA-N	0	268.892	CD	1.551	2	Anodyne	low	CDAALN	[O-][n+]1cc(Br)c(O)c(Br)c1	 
[O-][n+]1cc(Br)c(O)c(Br)c1	ZINC000000330784	90/45/96/355904596	CQZQZNCIVDIWIF-UHFFFAOYSA-N	-1	268.892	CD	1.551	0	Anodyne	ref	CDAARM	[O-]c1c(Br)c[n+]([O-])cc1Br	 
CCOC(=O)c1nc(-c2ccc(Cl)cc2)c[n+]([O-])c1N	ZINC000000331421	90/45/61/355904561	OOHKYWPTASZGRW-UHFFFAOYSA-N	0	293.71	CD	1.794	0	Anodyne	ref	CDAARN	CCOC(=O)c1nc(-c2ccc(Cl)cc2)c[n+]([O-])c1N	 
CCOC(=O)c1nc(-c2ccc(F)cc2)c[n+]([O-])c1N	ZINC000000331423	90/47/28/355904728	NJJKLGUGZOQFNG-UHFFFAOYSA-N	0	277.255	CD	1.28	0	Anodyne	ref	CDAARN	CCOC(=O)c1nc(-c2ccc(F)cc2)c[n+]([O-])c1N	 
CCOC(=O)c1nc(-c2ccccc2)c[n+]([O-])c1N	ZINC000000331429	90/45/91/355904591	MMQFRNRULJSIPQ-UHFFFAOYSA-N	0	259.265	CD	1.141	0	Anodyne	ref	CDAARN	CCOC(=O)c1nc(-c2ccccc2)c[n+]([O-])c1N	 
CCOC(=O)c1nc(-c2ccc(C)cc2)c[n+]([O-])c1N	ZINC000000331447	90/47/32/355904732	GVRGDHMLZHCXBE-UHFFFAOYSA-N	0	273.292	CD	1.449	0	Anodyne	ref	CDAARN	CCOC(=O)c1nc(-c2ccc(C)cc2)c[n+]([O-])c1N	 
CCOC(=O)c1nc(-c2ccc(OC)cc2)c[n+]([O-])c1N	ZINC000000331449	90/47/36/355904736	IAYDXXGNSJZHIU-UHFFFAOYSA-N	0	289.291	CD	1.149	0	Anodyne	ref	CDAARN	CCOC(=O)c1nc(-c2ccc(OC)cc2)c[n+]([O-])c1N	 
O=CN[C@H](c1ccccc1)n1nnc2ccccc21	ZINC000000332067	90/45/57/355904557	SQUKXAOOVLZYMQ-AWEZNQCLSA-N	0	252.277	CD	1.724	0	Anodyne	ref	CDAARN	O=CN[C@H](c1ccccc1)n1nnc2ccccc21	 
O=CN[C@@H](c1ccccc1)n1nnc2ccccc21	ZINC000000332070	90/45/65/355904565	SQUKXAOOVLZYMQ-CQSZACIVSA-N	0	252.277	CD	1.724	0	Anodyne	ref	CDAARN	O=CN[C@@H](c1ccccc1)n1nnc2ccccc21	 
Nc1ccc(OC(=O)CNC(=O)c2ccccc2)cc1	ZINC000000332304	90/45/78/355904578	KTDSHXIKSJREHW-UHFFFAOYSA-N	0	270.288	CD	1.604	0	Clean	ref	CDCARN	Nc1ccc(OC(=O)CNC(=O)c2ccccc2)cc1	 
CC(C)(C)[C@H]1CN(C=O)[C@@H](C(C)(C)C)CN1C=O	ZINC000000332331	26/03/98/277260398	GBBYRLWKDUXXGO-VXGBXAGGSA-N	0	254.374	CD	1.746	0	Anodyne	ref	CDAARN	CC(C)(C)[C@H]1CN(C=O)[C@@H](C(C)(C)C)CN1C=O	 
CC(C)(C)[C@@H]1CN(C=O)[C@H](C(C)(C)C)CN1C=O	ZINC000000332336	24/08/10/277240810	GBBYRLWKDUXXGO-RYUDHWBXSA-N	0	254.374	CD	1.746	0	Anodyne	ref	CDAARN	CC(C)(C)[C@@H]1CN(C=O)[C@H](C(C)(C)C)CN1C=O	 
Nc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1	ZINC000000332374	90/47/38/355904738	ROGMWUVTEWPODR-UHFFFAOYSA-N	0	253.261	CD	1.261	0	Clean	ref	CDCARN	Nc1ccc(-n2c(=O)[nH]c3ccccc3c2=O)cc1	 
O=c1[nH]cc(-c2cccc(Br)c2)c(=O)[nH]1	ZINC000000332383	90/47/02/355904702	BSHIPMGKEWWNII-UHFFFAOYSA-N	-1	267.082	CD	1.493	3	Anodyne	high	CDAAHM	O=c1[n-]c(=O)c(-c2cccc(Br)c2)c[nH]1	 
O=c1[nH]cc(-c2cccc(Br)c2)c(=O)[nH]1	ZINC000000332383	90/46/99/355904699	BSHIPMGKEWWNII-UHFFFAOYSA-N	0	267.082	CD	1.493	0	Anodyne	ref	CDAARN	O=c1[nH]cc(-c2cccc(Br)c2)c(=O)[nH]1	 
COc1cc(C=O)c(Br)cc1OCC(=O)O	ZINC000000333635	90/44/33/355904433	ZMWGSDFTCMCIKV-UHFFFAOYSA-N	-1	289.081	CD	1.734	0	Anodyne	ref	CDAARM	COc1cc(C=O)c(Br)cc1OCC(=O)[O-]	 
O=c1[nH]cc(-c2ccc(Br)s2)c(=O)[nH]1	ZINC000000334028	38/76/93/280387693	HEVOZRSZGTVWRA-UHFFFAOYSA-N	-1	273.111	CD	1.554	3	Anodyne	high	CDAAHM	O=c1[n-]c(=O)c(-c2ccc(Br)s2)c[nH]1	 
O=c1[nH]cc(-c2ccc(Br)s2)c(=O)[nH]1	ZINC000000334028	38/76/87/280387687	HEVOZRSZGTVWRA-UHFFFAOYSA-N	0	273.111	CD	1.554	0	Anodyne	ref	CDAARN	O=c1[nH]cc(-c2ccc(Br)s2)c(=O)[nH]1	 
O=C(O)c1csc(C(=O)O)c1Br	ZINC000000334283	90/44/03/355904403	MEDPKIVWBXQFAW-UHFFFAOYSA-N	-2	251.057	CD	1.907	0	Anodyne	ref	CDAARL	O=C([O-])c1csc(C(=O)[O-])c1Br	 
O=c1[nH]cc(-c2ccc(Br)o2)c(=O)[nH]1	ZINC000000334553	90/45/32/355904532	OEUKOBJXLNXSJA-UHFFFAOYSA-N	-1	257.043	CD	1.086	3	Anodyne	high	CDAAHM	O=c1[n-]c(=O)c(-c2ccc(Br)o2)c[nH]1	 
O=c1[nH]cc(-c2ccc(Br)o2)c(=O)[nH]1	ZINC000000334553	90/45/27/355904527	OEUKOBJXLNXSJA-UHFFFAOYSA-N	0	257.043	CD	1.086	0	Anodyne	ref	CDAARN	O=c1[nH]cc(-c2ccc(Br)o2)c(=O)[nH]1	 
Cc1cc(Br)cc(-c2c[nH]c(=O)[nH]c2=O)c1	ZINC000000334575	62/64/04/278626404	QGYQLDYPBMHCNK-UHFFFAOYSA-N	-1	281.109	CD	1.801	3	Anodyne	high	CDAAHM	Cc1cc(Br)cc(-c2c[nH]c(=O)[n-]c2=O)c1	 
Cc1cc(Br)cc(-c2c[nH]c(=O)[nH]c2=O)c1	ZINC000000334575	62/64/00/278626400	QGYQLDYPBMHCNK-UHFFFAOYSA-N	0	281.109	CD	1.801	0	Anodyne	ref	CDAARN	Cc1cc(Br)cc(-c2c[nH]c(=O)[nH]c2=O)c1	 
O=c1[nH]cc(-c2cc(F)cc(Br)c2)c(=O)[nH]1	ZINC000000334578	38/76/57/280387657	CUVFNDYDCRZPMH-UHFFFAOYSA-N	-1	285.072	CD	1.632	3	Anodyne	high	CDAAHM	O=c1[n-]c(=O)c(-c2cc(F)cc(Br)c2)c[nH]1	 
O=c1[nH]cc(-c2cc(F)cc(Br)c2)c(=O)[nH]1	ZINC000000334578	38/76/48/280387648	CUVFNDYDCRZPMH-UHFFFAOYSA-N	0	285.072	CD	1.632	0	Anodyne	ref	CDAARN	O=c1[nH]cc(-c2cc(F)cc(Br)c2)c(=O)[nH]1	 
CO/C=C(/C)C(=O)Oc1ccc(C=O)cc1OC	ZINC000000334613	90/43/98/355904398	BYTANOPUWFVKBP-HJWRWDBZSA-N	0	250.25	CD	1.963	0	Anodyne	ref	CDAARN	CO/C=C(/C)C(=O)Oc1ccc(C=O)cc1OC	 
Cc1c(C=O)c(=O)[nH]c(=O)n1C1CCCCCCC1	ZINC000000334642	90/44/44/355904444	HJYNCQVWIIKHSG-UHFFFAOYSA-N	0	264.325	CD	1.943	0	Anodyne	ref	CDAARN	Cc1c(C=O)c(=O)[nH]c(=O)n1C1CCCCCCC1	 
Cc1cccc(Nc2ccncc2S(N)(=O)=O)c1	ZINC000000334942	60/98/20/169609820	ZXPCUGWAKUIOOF-UHFFFAOYSA-N	0	263.322	CD	1.781	0	Anodyne	ref	CDAARN	Cc1cccc(Nc2ccncc2S(N)(=O)=O)c1	in-vitro
COC(=O)c1ncccc1I	ZINC000000335011	61/97/46/284619746	ITYQUGKRGXNQSC-UHFFFAOYSA-N	0	263.034	CD	1.473	0	Anodyne	ref	CDAARN	COC(=O)c1ncccc1I	 
COc1cc(OC)nc(Oc2ccc(C)nc2C=O)n1	ZINC000000335151	90/53/17/355905317	PSGOFOWMWAYRCJ-UHFFFAOYSA-N	0	275.264	CD	1.802	0	Anodyne	ref	CDAARN	COc1cc(OC)nc(Oc2ccc(C)nc2C=O)n1	 
CCOC(=O)c1sc(SC)c(C(N)=O)c1N	ZINC000000335294	61/00/84/169610084	QPRZQLYYWCXADO-UHFFFAOYSA-N	0	260.34	CD	1.328	0	Anodyne	ref	CDAARN	CCOC(=O)c1sc(SC)c(C(N)=O)c1N	 
COc1nc(OC)nc(Oc2ccc(C=O)cc2)n1	ZINC000000335469	60/98/63/169609863	BUSKSNSYCUHYRP-UHFFFAOYSA-N	0	261.237	CD	1.494	0	Anodyne	ref	CDAARN	COc1nc(OC)nc(Oc2ccc(C=O)cc2)n1	 
Cc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)O)[C@H]4C2=O)c1	ZINC000000335502	73/97/45/391739745	UWMQGBFNDREMIA-LMOYCYGVSA-N	-1	285.299	CD	1.366	0	Anodyne	ref	CDAARM	Cc1cccc(N2C[C@@]34C=C[C@@H](O3)[C@H](C(=O)[O-])[C@H]4C2=O)c1	 
CCc1ccccc1N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)O)[C@H]3C1=O	ZINC000000335521	60/99/85/169609985	XQUKRSXQGQAECI-XJIUQZFPSA-N	-1	299.326	CD	1.62	0	Anodyne	ref	CDAARM	CCc1ccccc1N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@H]3C1=O	 
Cc1cc(C(F)(F)F)c(C#N)c(S(C)(=O)=O)n1	ZINC000000335565	91/89/79/373918979	CLLBJIYVBXFPBL-UHFFFAOYSA-N	0	264.228	CD	1.684	0	Mild	ref	CDEARN	Cc1cc(C(F)(F)F)c(C#N)c(S(C)(=O)=O)n1	 
O=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12	ZINC000000335661	60/99/20/169609920	PXFCWISLHMAPNY-UHFFFAOYSA-N	0	272.304	CD	1.313	0	Anodyne	ref	CDAARN	O=Cc1cn(CC(=O)N2CCOCC2)c2ccccc12	 
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC=CCC2)cc1	ZINC000000335982	36/96/80/280369680	KXEZTIJADUKFGE-UHFFFAOYSA-N	0	282.321	CD	1.935	0	Bother	ref	CDBARN	O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC=CCC2)cc1	 
COc1cc(C=O)c(Br)cc1OCC(N)=O	ZINC000000336063	90/53/32/355905332	QFSUBIRWCJSROI-UHFFFAOYSA-N	0	288.097	CD	1.134	0	Anodyne	ref	CDAARN	COc1cc(C=O)c(Br)cc1OCC(N)=O	 
CC(C)(C)n1ncc(-n2cncn2)c(Cl)c1=O	ZINC000000336114	28/68/03/277286803	HKOVHGDQCZXLCS-UHFFFAOYSA-N	0	253.693	CD	1.232	0	Anodyne	ref	CDAARN	CC(C)(C)n1ncc(-n2cncn2)c(Cl)c1=O	 
CCN(CC)c1ccc(/C=N/NC(N)=S)c(O)c1	ZINC000000336118	90/51/66/355905166	ZUOLKXPUIOKBRZ-RIYZIHGNSA-N	-1	266.37	CD	1.405	3	Mild	high	CDEAHM	CCN(CC)c1ccc(/C=N/NC(N)=S)c([O-])c1	 
CCN(CC)c1ccc(/C=N/NC(N)=S)c(O)c1	ZINC000000336118	90/51/63/355905163	ZUOLKXPUIOKBRZ-RIYZIHGNSA-N	1	266.37	CD	1.405	2	Mild	low	CDEALO	CCN(CC)c1ccc(/C=[NH+]/NC(N)=S)c(O)c1	 
CCN(CC)c1ccc(/C=N/NC(N)=S)c(O)c1	ZINC000000336118	90/51/59/355905159	ZUOLKXPUIOKBRZ-RIYZIHGNSA-N	0	266.37	CD	1.405	0	Mild	ref	CDEARN	CCN(CC)c1ccc(/C=N/NC(N)=S)c(O)c1	 
COc1ccc(I)c(CC(=O)O)c1	ZINC000000336246	90/50/97/355905097	ZRIUMVJDVBPHNF-UHFFFAOYSA-N	-1	292.072	CD	1.927	0	Anodyne	ref	CDAARM	COc1ccc(I)c(CC(=O)[O-])c1	 
O=C(SCc1c[nH]c(=O)[nH]c1=O)c1ccccc1	ZINC000000336272	90/49/63/355904963	KLYRIXVXYCOOES-UHFFFAOYSA-N	-1	262.29	CD	1.137	3	Anodyne	high	CDAAHM	O=C(SCc1c[nH]c(=O)[n-]c1=O)c1ccccc1	 
O=C(SCc1c[nH]c(=O)[nH]c1=O)c1ccccc1	ZINC000000336272	90/49/52/355904952	KLYRIXVXYCOOES-UHFFFAOYSA-N	0	262.29	CD	1.137	0	Anodyne	ref	CDAARN	O=C(SCc1c[nH]c(=O)[nH]c1=O)c1ccccc1	 
COc1cc(OC)nc(S[C@H](C(=O)O)C(C)C)n1	ZINC000000337248	01/52/53/295015253	ODJGAFMWKUVTML-VIFPVBQESA-N	-1	272.326	CD	1.695	0	Anodyne	ref	CDABRM	COc1cc(OC)nc(S[C@H](C(=O)[O-])C(C)C)n1	 
COc1cc(OC)nc(S[C@@H](C(=O)O)C(C)C)n1	ZINC000000337249	01/54/02/295015402	ODJGAFMWKUVTML-SECBINFHSA-N	-1	272.326	CD	1.695	0	Anodyne	ref	CDABRM	COc1cc(OC)nc(S[C@@H](C(=O)[O-])C(C)C)n1	 
CC1=C[C@@H](c2ccccc2)c2c([nH]c(=O)[nH]c2=O)O1	ZINC000000337278	13/67/53/390136753	SSUMRXYXWLGAAA-JTQLQIEISA-N	-1	256.261	CD	1.491	3	Anodyne	high	CDAAHM	CC1=C[C@@H](c2ccccc2)c2c([nH]c(=O)[n-]c2=O)O1	 
CC1=C[C@@H](c2ccccc2)c2c([nH]c(=O)[nH]c2=O)O1	ZINC000000337278	13/67/49/390136749	SSUMRXYXWLGAAA-JTQLQIEISA-N	-1	256.261	CD	1.491	1	Anodyne	mid	CDAAMM	CC1=C[C@@H](c2ccccc2)C2C(=O)NC(=O)N=C2O1	 
CC1=C[C@@H](c2ccccc2)c2c([nH]c(=O)[nH]c2=O)O1	ZINC000000337278	13/67/48/390136748	SSUMRXYXWLGAAA-JTQLQIEISA-N	0	256.261	CD	1.491	0	Anodyne	ref	CDAARN	CC1=C[C@@H](c2ccccc2)c2c([nH]c(=O)[nH]c2=O)O1	 
CC1=C[C@H](c2ccccc2)c2c([nH]c(=O)[nH]c2=O)O1	ZINC000000337279	13/66/73/390136673	SSUMRXYXWLGAAA-SNVBAGLBSA-N	-1	256.261	CD	1.491	3	Anodyne	high	CDAAHM	CC1=C[C@H](c2ccccc2)c2c([nH]c(=O)[n-]c2=O)O1	 
CC1=C[C@H](c2ccccc2)c2c([nH]c(=O)[nH]c2=O)O1	ZINC000000337279	13/66/71/390136671	SSUMRXYXWLGAAA-SNVBAGLBSA-N	-1	256.261	CD	1.491	1	Anodyne	mid	CDAAMM	CC1=C[C@H](c2ccccc2)C2C(=O)NC(=O)N=C2O1	 
CC1=C[C@H](c2ccccc2)c2c([nH]c(=O)[nH]c2=O)O1	ZINC000000337279	13/66/68/390136668	SSUMRXYXWLGAAA-SNVBAGLBSA-N	0	256.261	CD	1.491	0	Anodyne	ref	CDAARN	CC1=C[C@H](c2ccccc2)c2c([nH]c(=O)[nH]c2=O)O1	 
CCOC(=O)[C@H]1CCC(=O)N1C(=O)OC(C)(C)C	ZINC000000337466	90/53/25/355905325	YWWWGFSJHCFVOW-MRVPVSSYSA-N	0	257.286	CD	1.476	0	Anodyne	ref	CDAARN	CCOC(=O)[C@H]1CCC(=O)N1C(=O)OC(C)(C)C	 
COc1cc2cc(C(=O)O)[nH]c2c(OC)c1OC	ZINC000000337710	04/35/61/295043561	JZMUJQGIASARGH-UHFFFAOYSA-N	-1	251.238	CD	1.892	0	Anodyne	ref	CDAARM	COc1cc2cc(C(=O)[O-])[nH]c2c(OC)c1OC	 
C[n+]1cn(-c2ccc([N+](=O)[O-])cn2)c2ccccc21	ZINC000000337789	81/17/85/390811785	ZDUWVRMYXRPPOX-UHFFFAOYSA-N	1	255.257	CD	1.758	0	Bother	ref	CDBARO	Cn1c[n+](-c2ccc([N+](=O)[O-])cn2)c2ccccc21	 
COc1ccc(-c2cnc(C#N)c(C#N)n2)cc1OC	ZINC000000337884	61/06/79/169610679	APNUPTUYTFCAPO-UHFFFAOYSA-N	0	266.26	CD	1.904	0	Mild	ref	CDEARN	COc1ccc(-c2cnc(C#N)c(C#N)n2)cc1OC	 
Cc1ccc(-n2c(N)c(C=O)c(=O)[nH]c2=S)cc1	ZINC000000337994	03/55/59/292035559	ZRLSLVFEBWYZMQ-UHFFFAOYSA-N	0	261.306	CD	1.598	1	Anodyne	mid	CDAAMN	Cc1ccc(-n2c(N)c(C=O)c(=O)[nH]c2=S)cc1	 
Cc1ccc(-n2c(N)c(C=O)c(=O)[nH]c2=S)cc1	ZINC000000337994	03/55/57/292035557	ZRLSLVFEBWYZMQ-UHFFFAOYSA-N	-1	261.306	CD	1.598	1	Anodyne	mid	CDAAMM	Cc1ccc(-n2c(N)c(C=O)c(=O)[n-]c2=S)cc1	 
Cc1ccc(-n2c(N)c(C=O)c(=O)[nH]c2=S)cc1	ZINC000000337994	03/55/52/292035552	ZRLSLVFEBWYZMQ-UHFFFAOYSA-N	-1	261.306	CD	1.598	0	Anodyne	ref	CDAARM	Cc1ccc(-n2c(N)c(C=O)c([O-])nc2=S)cc1	 
COc1ccc(-n2c(N)c(C=O)c(=O)[nH]c2=S)cc1	ZINC000000337996	26/59/67/286265967	RVERHLIBOJAHKA-UHFFFAOYSA-N	0	277.305	CD	1.298	1	Anodyne	mid	CDAAMN	COc1ccc(-n2c(N)c(C=O)c(=O)[nH]c2=S)cc1