O=C(CCc1ccccc1)Nc1cccc2nsnc12	ZINC000000095123	28/81/34/368288134	WVSQTIOXWKOHTE-UHFFFAOYSA-N	0	283.356	CG	3.263	0	Anodyne	ref	CGAARN	O=C(CCc1ccccc1)Nc1cccc2nsnc12	 
Oc1ccc(Br)cc1/C=N/c1ccccn1	ZINC000000101108	38/40/68/285384068	RXKWERDYZGNGDB-OVCLIPMQSA-N	-1	277.121	CG	3.3	3	Mild	high	CGEAHM	[O-]c1ccc(Br)cc1/C=N/c1ccccn1	 
Oc1ccc(Br)cc1/C=N/c1ccccn1	ZINC000000101108	38/40/62/285384062	RXKWERDYZGNGDB-OVCLIPMQSA-N	0	277.121	CG	3.3	0	Mild	ref	CGEARN	Oc1ccc(Br)cc1/C=N/c1ccccn1	 
c1csc(C2=NN3COc4ccccc4[C@@H]3C2)c1	ZINC000000115071	29/41/20/368294120	CKZSTHMHIXSRER-LBPRGKRZSA-N	0	256.33	CG	3.249	0	Anodyne	ref	CGAARN	c1csc(C2=NN3COc4ccccc4[C@@H]3C2)c1	 
c1csc(C2=NN3COc4ccccc4[C@H]3C2)c1	ZINC000000115078	56/58/21/285565821	CKZSTHMHIXSRER-GFCCVEGCSA-N	0	256.33	CG	3.249	0	Anodyne	ref	CGAARN	c1csc(C2=NN3COc4ccccc4[C@H]3C2)c1	 
CN(C)c1ccc(C[C@H]2C(=O)Nc3ccccc32)cc1	ZINC000000137053	29/94/17/368299417	WEKJKJMTUWIENI-OAHLLOKOSA-N	0	266.344	CG	3.031	0	Anodyne	ref	CGAARN	CN(C)c1ccc(C[C@H]2C(=O)Nc3ccccc32)cc1	 
Sc1nnc(-c2ccccc2)n1/N=C/c1cccs1	ZINC000000159682	30/49/04/368304904	IPOYPASHMASOHF-NTEUORMPSA-N	0	286.385	CG	3.178	0	Mild	ref	CGEARN	S=C1N=NC(c2ccccc2)N1N=Cc1cccs1	 
CCSc1nnc2c(n1)O[C@@H](CC)Nc1ccccc1-2	ZINC000000176414	30/92/35/368309235	NLHBJXUIBHPEFT-NSHDSACASA-N	0	288.376	CG	3.191	0	Anodyne	ref	CGAARN	CCSc1nnc2c(n1)O[C@@H](CC)Nc1ccccc1-2	 
CCSc1nnc2c(n1)O[C@H](CC)Nc1ccccc1-2	ZINC000000176416	30/95/46/368309546	NLHBJXUIBHPEFT-LLVKDONJSA-N	0	288.376	CG	3.191	0	Anodyne	ref	CGAARN	CCSc1nnc2c(n1)O[C@H](CC)Nc1ccccc1-2	 
COCc1cc(C)nc(Nc2ccccc2OC)c1C#N	ZINC000000191832	31/28/66/368312866	WNJQVQSJLPJQCE-UHFFFAOYSA-N	0	283.331	CG	3.16	0	Mild	ref	CGEARN	COCc1cc(C)nc(Nc2ccccc2OC)c1C#N	 
COc1ccccc1/C=C1\N=C(SC)SC1=O	ZINC000000199160	31/36/30/368313630	RHHUOHRPNOJEKI-CLFYSBASSA-N	0	265.359	CG	3.029	0	Mild	ref	CGEARN	COc1ccccc1/C=C1\N=C(SC)SC1=O	 
COc1cccc(/C=C2\N=C(SC)SC2=O)c1	ZINC000000199409	31/41/64/368314164	NYJHABRRPOANSB-YFHOEESVSA-N	0	265.359	CG	3.029	0	Mild	ref	CGEARN	COc1cccc(/C=C2\N=C(SC)SC2=O)c1	 
CSC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)S1	ZINC000000199423	31/41/79/368314179	CPJACSLTHLFOEO-FLIBITNWSA-N	0	278.402	CG	3.086	0	Mild	ref	CGEARN	CSC1=N/C(=C\c2ccc(N(C)C)cc2)C(=O)S1	 
CCOc1ccc(/C=C2\N=C(SC)SC2=O)cc1	ZINC000000199566	31/44/33/368314433	OVPIPUHUPYOLED-FLIBITNWSA-N	0	279.386	CG	3.419	0	Mild	ref	CGEARN	CCOc1ccc(/C=C2\N=C(SC)SC2=O)cc1	 
COc1ccc(/C=C2\N=C(SC)SC2=O)cc1OC	ZINC000000199590	31/40/29/368314029	MZRPHCAYDKHTAN-TWGQIWQCSA-N	0	295.385	CG	3.037	0	Mild	ref	CGEARN	COc1ccc(/C=C2\N=C(SC)SC2=O)cc1OC	 
Cc1c(C(=O)O)cccc1-c1ccc(/C=C/[N+](=O)[O-])o1	ZINC000000205455	31/52/35/368315235	MIPDUMZIFSBEMO-BQYQJAHWSA-N	-1	273.244	CG	3.201	0	Anodyne	ref	CGAARM	Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C/[N+](=O)[O-])o1	 
Cc1ccc(C(=O)O)cc1-c1ccc(/C=C/[N+](=O)[O-])o1	ZINC000000205461	31/55/55/368315555	ZMLWYOTUFNFJOP-VOTSOKGWSA-N	-1	273.244	CG	3.201	0	Anodyne	ref	CGAARM	Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C/[N+](=O)[O-])o1	 
COc1ccc(C=C2C(=O)c3ccccc3C2=O)c(OC)c1	ZINC000000280922	33/15/47/368331547	KDIKCCCEGIUACC-UHFFFAOYSA-N	0	294.306	CG	3.166	0	Mild	ref	CGEARN	COc1ccc(C=C2C(=O)c3ccccc3C2=O)c(OC)c1	 
CSC1=N/C(=C\c2ccc(C)s2)C(=O)S1	ZINC000000311537	33/97/29/368339729	UFWPFWLRSPGECK-YVMONPNESA-N	0	255.389	CG	3.39	0	Mild	ref	CGEARN	CSC1=N/C(=C\c2ccc(C)s2)C(=O)S1	 
Cc1ccnc(SCC(=O)Nc2ccc(C)c(C)c2)n1	ZINC000000419468	36/09/29/368360929	YWUVXHNYZJCNLR-UHFFFAOYSA-N	0	287.388	CG	3.133	0	Anodyne	ref	CGAARN	Cc1ccnc(SCC(=O)Nc2ccc(C)c(C)c2)n1	 
CCSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2	ZINC000000439778	91/04/39/391910439	YFASFXFRZPGABL-UHFFFAOYSA-N	0	288.376	CG	3.191	0	Anodyne	ref	CGAARN	CCSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2	 
Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(Cl)c1	ZINC000000448728	36/87/81/368368781	NFIFHKLHPLAHEC-UFWORHAWSA-N	0	299.765	CG	3.221	0	Mild	ref	CGEARN	Cc1cc(/C=N/n2cnnc2)c(C)n1-c1cccc(Cl)c1	 
Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Cl)cc1	ZINC000000450065	36/87/49/368368749	YWEWTZSURKJYGT-UFWORHAWSA-N	0	299.765	CG	3.221	0	Mild	ref	CGEARN	Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccc(Cl)cc1	 
CCc1ccccc1-n1c(C)cc(/C=N/n2cnnc2)c1C	ZINC000000450493	64/38/82/169643882	IWGIRIQPVMDCDZ-KEBDBYFISA-N	0	293.374	CG	3.13	0	Mild	ref	CGEARN	CCc1ccccc1-n1c(C)cc(/C=N/n2cnnc2)c1C	 
O=[N+]([O-])/C=C/c1cccn1-c1ccc(Br)cc1	ZINC000000452638	37/02/36/368370236	UBQURIZKJNCEPX-VQHVLOKHSA-N	0	293.12	CG	3.487	0	Anodyne	ref	CGAARN	O=[N+]([O-])/C=C/c1cccn1-c1ccc(Br)cc1	 
CCOc1cccc(/C=C2\N=C(SC)SC2=O)c1	ZINC000000457893	64/59/57/169645957	JPJAYOQRLIIMBN-FLIBITNWSA-N	0	279.386	CG	3.419	0	Mild	ref	CGEARN	CCOc1cccc(/C=C2\N=C(SC)SC2=O)c1	 
COc1ccc(OC)c(/C=C2\N=C(SC)SC2=O)c1	ZINC000000457953	64/57/86/169645786	WZAPGHUVZAYPPH-YFHOEESVSA-N	0	295.385	CG	3.037	0	Mild	ref	CGEARN	COc1ccc(OC)c(/C=C2\N=C(SC)SC2=O)c1	 
COc1ccc(/C=C2\N=C(SC)SC2=O)cc1C	ZINC000000457999	37/14/76/368371476	MLJCNPLDWUGAHC-YFHOEESVSA-N	0	279.386	CG	3.337	0	Mild	ref	CGEARN	COc1ccc(/C=C2\N=C(SC)SC2=O)cc1C	 
CCOc1ccccc1/C=C1\N=C(SC)SC1=O	ZINC000000458003	37/07/62/368370762	QJVDSWWYSJJDRW-NTMALXAHSA-N	0	279.386	CG	3.419	0	Mild	ref	CGEARN	CCOc1ccccc1/C=C1\N=C(SC)SC1=O	 
COc1ccc(/C=C2\N=C(SC)SC2=O)c(OC)c1	ZINC000000458123	64/60/40/169646040	PMWLIMXKLZVBCI-POHAHGRESA-N	0	295.385	CG	3.037	0	Mild	ref	CGEARN	COc1ccc(/C=C2\N=C(SC)SC2=O)c(OC)c1	 
COc1ccc(/C=C2\N=C(SC)SC2=O)cc1	ZINC000000458166	37/15/46/368371546	SBDJTHKLAHPYAB-YFHOEESVSA-N	0	265.359	CG	3.029	0	Mild	ref	CGEARN	COc1ccc(/C=C2\N=C(SC)SC2=O)cc1	 
CSC1=N/C(=C\c2sccc2C)C(=O)S1	ZINC000000458461	37/06/84/368370684	XAIDQJYCGPZHHU-ALCCZGGFSA-N	0	255.389	CG	3.39	0	Mild	ref	CGEARN	CSC1=N/C(=C\c2sccc2C)C(=O)S1	 
COc1cccc(/C=C2\N=C(SC)SC2=O)c1OC	ZINC000000458547	37/07/00/368370700	WVTVUIGSWMLMDR-CLFYSBASSA-N	0	295.385	CG	3.037	0	Mild	ref	CGEARN	COc1cccc(/C=C2\N=C(SC)SC2=O)c1OC	 
CC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1	ZINC000000458721	37/15/11/368371511	ICNKWXYOGZOZLA-UHFFFAOYSA-N	0	282.274	CG	3.152	0	Mild	ref	CGEARN	CC(=O)c1ccc(NC(=O)c2ccc(C#N)cc2F)cc1	 
O=C1N/C(=C/c2ccco2)C(=O)N1c1ccc(Cl)cc1	ZINC000000479494	37/69/61/368376961	CQAROAYBXOPHMS-XYOKQWHBSA-N	-1	288.69	CG	3.03	3	Anodyne	high	CGAAHM	O=C1[N-]C(=Cc2ccco2)C(=O)N1c1ccc(Cl)cc1	 
O=C1N/C(=C/c2ccco2)C(=O)N1c1ccc(Cl)cc1	ZINC000000479494	37/69/56/368376956	CQAROAYBXOPHMS-XYOKQWHBSA-N	0	288.69	CG	3.03	0	Anodyne	ref	CGAARN	O=C1NC(=Cc2ccco2)C(=O)N1c1ccc(Cl)cc1	 
CCC/C(C)=N/Nc1nnc2c3ccccc3n(C)c2n1	ZINC000000482680	37/80/24/368378024	WNUHQNWRKYFWTQ-LICLKQGHSA-N	0	282.351	CG	3.104	0	Mild	ref	CGEARN	CCCC(C)N=Nc1nnc2c3ccccc3n(C)c2n1	 
Cn1c2ccccc2c2nnc(NN=C3CCCCC3)nc21	ZINC000000482683	37/76/30/368377630	WVAYTGNCMHBJBT-UHFFFAOYSA-N	0	294.362	CG	3.249	0	Mild	ref	CGEARN	Cn1c2ccccc2c2nnc(N=NC3CCCCC3)nc21	 
COc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1C	ZINC000000483127	37/78/55/368377855	MILYNBHMMSVTPH-PTNGSMBKSA-N	0	293.322	CG	3.348	0	Anodyne	ref	CGAARN	COc1ccc(/C=C2\N=C(c3ccccc3)OC2=O)cc1C	 
CCC1=Nc2ccccc2-c2nnc(SC)nc2O1	ZINC000000527837	38/38/35/368383835	UIPKHDYTPHFKST-UHFFFAOYSA-N	0	272.333	CG	3.093	0	Clean	ref	CGCARN	CCC1=Nc2ccccc2-c2nnc(SC)nc2O1	 
COc1cc2c(cc1/C=N/c1cccc(F)c1)OCO2	ZINC000000558908	38/74/48/368387448	GNGIPHZSSJSMRZ-CAOOACKPSA-N	0	273.263	CG	3.314	0	Mild	ref	CGEARN	COc1cc2c(cc1/C=N/c1cccc(F)c1)OCO2	 
Cc1cc(C(=O)O)ccc1-c1ccc(C=C(C#N)C#N)o1	ZINC000000566205	78/21/79/263782179	UXFKNNHOZLPDND-UHFFFAOYSA-N	-1	278.267	CG	3.384	0	Reactive	ref	CGGARM	Cc1cc(C(=O)[O-])ccc1-c1ccc(C=C(C#N)C#N)o1	 
Cc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1	ZINC000000567509	75/35/89/280753589	BBFQFXONSSBMTJ-RVDMUPIBSA-N	0	278.311	CG	3.092	0	Anodyne	ref	CGAARN	Cc1ccc(/C=C2/NC(=O)N(c3ccccc3)C2=O)cc1	 
N#C/C(=C\c1ccc(C#N)cc1)C(=O)Nc1ccccc1F	ZINC000000573857	78/90/99/263789099	VSFBQIKZSYHGMB-NTEUORMPSA-N	0	291.285	CG	3.243	0	Reactive	ref	CGGARN	N#C/C(=C\c1ccc(C#N)cc1)C(=O)Nc1ccccc1F	 
Cc1ccnc(SCC(=O)Nc2ccc(Cl)cc2)n1	ZINC000000574236	38/89/56/368388956	UTLHPHSANPQFMZ-UHFFFAOYSA-N	0	293.779	CG	3.169	0	Anodyne	ref	CGAARN	Cc1ccnc(SCC(=O)Nc2ccc(Cl)cc2)n1	 
CC(=O)c1ccc(-c2ccc(/C=C/[N+](=O)[O-])o2)cc1	ZINC000000794921	39/45/47/368394547	UWRUQHKWNZKNNG-CMDGGOBGSA-N	0	257.245	CG	3.397	0	Bother	ref	CGBARN	CC(=O)c1ccc(-c2ccc(C=C[N+](=O)[O-])o2)cc1	 
CCOC(=O)c1ccc(-c2ccc(/C=C/[N+](=O)[O-])o2)cc1	ZINC000000794935	39/49/79/368394979	RLDOUHHNXJLBGZ-MDZDMXLPSA-N	0	287.271	CG	3.371	0	Bother	ref	CGBARN	CCOC(=O)c1ccc(-c2ccc(/C=C/[N+](=O)[O-])o2)cc1	 
CCOc1ccc(-n2cccc2C=C(C#N)C#N)cc1	ZINC000000809809	76/71/75/263767175	OXCUPHKQOZUDJC-UHFFFAOYSA-N	0	263.3	CG	3.307	0	Reactive	ref	CGGARN	CCOc1ccc(-n2cccc2C=C(C#N)C#N)cc1	 
Cc1ccc(Cl)cc1-c1ccc(/C=N/n2cnnc2)o1	ZINC000000859425	39/77/31/368397731	JKPPIEPRQABAAQ-CNHKJKLMSA-N	0	286.722	CG	3.382	0	Mild	ref	CGEARN	Cc1ccc(Cl)cc1-c1ccc(/C=N/n2cnnc2)o1	 
C/N=C1/S/C(=C\c2c(O)ccc3ccccc23)C(=O)N1C	ZINC000000977372	39/92/86/368399286	UBRFZFURLCJBNX-ASTXAYLFSA-N	-1	298.367	CG	3.077	3	Mild	high	CGEAHM	C/N=C1/S/C(=C\c2c([O-])ccc3ccccc23)C(=O)N1C	 
C/N=C1/S/C(=C\c2c(O)ccc3ccccc23)C(=O)N1C	ZINC000000977372	39/92/77/368399277	UBRFZFURLCJBNX-ASTXAYLFSA-N	-1	298.367	CG	3.077	0	Mild	ref	CGEARM	C/N=C1/S/C(=C\c2c(O)ccc3ccccc23)C(=O)N1C	 
CCN1C(=O)S/C(=C/c2cn(C)c3ccccc23)C1=O	ZINC000000981645	39/91/74/368399174	IMGDMMNWYZYIPU-MDWZMJQESA-N	0	286.356	CG	3.235	0	Anodyne	ref	CGAARN	CCN1C(=O)S/C(=C/c2cn(C)c3ccccc23)C1=O	aggregator
O=C1NC(=S)S/C1=C/c1ccc(Cl)cc1Cl	ZINC000001038963	40/03/88/368400388	DUTNBAQMMZPIKM-FPYGCLRLSA-N	-1	290.196	CG	3.482	1	Clean	mid	CGCAMM	O=C1[N-]C(=S)S/C1=C/c1ccc(Cl)cc1Cl	 
O=C1NC(=S)S/C1=C/c1ccc(Cl)cc1Cl	ZINC000001038963	40/03/81/368400381	DUTNBAQMMZPIKM-FPYGCLRLSA-N	-1	290.196	CG	3.482	0	Clean	ref	CGCARM	O=C1NC(=S)S/C1=C/c1ccc(Cl)cc1Cl	 
Cc1cc(C)c(-c2cc(C)nc3ncnn23)c(C)c1	ZINC000001066033	16/11/13/301161113	HRZWFUSBIRRZMV-UHFFFAOYSA-N	0	252.321	CG	3.025	0	Anodyne	ref	CGAARN	Cc1cc(C)c(-c2cc(C)nc3ncnn23)c(C)c1	 
COC(=O)c1ccc(/N=C/c2cc(C)n(C)c2C)cc1	ZINC000001096857	40/30/18/368403018	RVSIBIYWQSECSG-LICLKQGHSA-N	0	270.332	CG	3.179	0	Mild	ref	CGEARN	COC(=O)c1ccc(/N=C/c2cc(C)n(C)c2C)cc1	 
C(=N/c1ccc(N2CCOCC2)cc1)\c1ccsc1	ZINC000001107590	53/18/97/134531897	IOFVKBRQSGCVBA-LFIBNONCSA-N	0	272.373	CG	3.335	0	Mild	ref	CGEARN	C(=N/c1ccc(N2CCOCC2)cc1)\c1ccsc1	 
C=CCN1C(=O)S/C(=C/c2cn(C)c3ccccc23)C1=O	ZINC000001125132	69/06/07/169690607	HOXDWIJOIPXUJU-NTEUORMPSA-N	0	298.367	CG	3.401	0	Mild	ref	CGEARN	C=CCN1C(=O)S/C(=C/c2cn(C)c3ccccc23)C1=O	 
C=CCN1C(=O)S/C(=C/c2cc(C)n(CC)c2C)C1=O	ZINC000001130396	40/30/42/368403042	NUVAPAOONQHGQN-UKTHLTGXSA-N	0	290.388	CG	3.347	0	Mild	ref	CGEARN	C=CCN1C(=O)S/C(=C/c2cc(C)n(CC)c2C)C1=O	 
CCn1c(C)cc(/C=C2/SC(=S)N=C2O)c1C	ZINC000001135622	40/29/67/368402967	GGVNEIPBUXHWIQ-UXBLZVDNSA-N	-1	266.391	CG	3.454	1	Anodyne	mid	CGAAMM	CCn1c(C)cc(C=C2SC(=S)[N-]C2=O)c1C	 
CCn1c(C)cc(/C=C2/SC(=S)N=C2O)c1C	ZINC000001135622	40/29/53/368402953	GGVNEIPBUXHWIQ-UXBLZVDNSA-N	0	266.391	CG	3.454	0	Anodyne	ref	CGAARN	CCn1c(C)cc(C=C2SC(=S)NC2=O)c1C	 
COc1ccc(Cl)cc1/C=C1\SC(=O)N(C)C1=O	ZINC000001172813	40/50/71/368405071	PEMCTWGQAYNQAC-POHAHGRESA-N	0	283.736	CG	3.015	0	Anodyne	ref	CGAARN	COc1ccc(Cl)cc1/C=C1\SC(=O)N(C)C1=O	 
Oc1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S	ZINC000001300528	40/58/46/368405846	UUJUTEUHFBPDJR-MHWRWJLKSA-N	-2	296.355	CG	3.195	3	Mild	high	CGEAHL	[O-]c1ccccc1C=Nn1c(-c2ccccc2)n[n-]c1=S	 
Oc1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S	ZINC000001300528	40/58/38/368405838	UUJUTEUHFBPDJR-MHWRWJLKSA-N	-2	296.355	CG	3.195	1	Mild	mid	CGEAML	Oc1ccccc1C=Nn1c(-c2ccccc2)n[nH]c1=S	 
Oc1ccccc1/C=N/n1c(-c2ccccc2)n[nH]c1=S	ZINC000001300528	40/58/25/368405825	UUJUTEUHFBPDJR-MHWRWJLKSA-N	0	296.355	CG	3.195	0	Mild	ref	CGEARN	Oc1ccccc1C=Nn1c(-c2ccccc2)n[n-]c1=S	 
Oc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1	ZINC000001305413	40/59/54/368405954	CWMYVVQXCGHEAH-MHWRWJLKSA-N	0	296.355	CG	3.195	1	Mild	mid	CGEAMN	Oc1ccc(C=Nn2c(-c3ccccc3)n[nH]c2=S)cc1	 
Oc1ccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)cc1	ZINC000001305413	40/59/38/368405938	CWMYVVQXCGHEAH-MHWRWJLKSA-N	0	296.355	CG	3.195	0	Mild	ref	CGEARN	Oc1ccc(C=Nn2c(-c3ccccc3)n[n-]c2=S)cc1	 
O=[N+]([O-])c1cccnc1Sc1nc2ccccc2[nH]1	ZINC000001849710	44/07/04/368440704	QUKUDQKLVDCAAY-UHFFFAOYSA-N	0	272.289	CG	3.017	0	Bother	ref	CGBARN	O=[N+]([O-])c1cccnc1Sc1nc2ccccc2[nH]1	 
Sc1nnc(-c2ccccc2)n1/N=C/C=C/c1ccco1	ZINC000002320859	45/11/75/368451175	TZIKPOKMALALDY-PVZXKMMOSA-N	0	296.355	CG	3.374	0	Mild	ref	CGEARN	S=C1N=NC(c2ccccc2)N1N=CC=Cc1ccco1	 
CCCSc1nnc2c(n1)O[C@H](C)Nc1ccccc1-2	ZINC000002472636	45/59/14/368455914	DNLAJTXTCJCREQ-SECBINFHSA-N	0	288.376	CG	3.191	0	Anodyne	ref	CGAARN	CCCSc1nnc2c(n1)O[C@H](C)Nc1ccccc1-2	 
CCCSc1nnc2c(n1)O[C@@H](C)Nc1ccccc1-2	ZINC000002472638	45/62/88/368456288	DNLAJTXTCJCREQ-VIFPVBQESA-N	0	288.376	CG	3.191	0	Anodyne	ref	CGAARN	CCCSc1nnc2c(n1)O[C@@H](C)Nc1ccccc1-2	 
C=CCSc1nnc2c(n1)[nH]c1ccc(C)cc12	ZINC000002472690	45/59/81/368455981	YLASIVSPQFBQLI-UHFFFAOYSA-N	0	256.334	CG	3.093	0	Mild	ref	CGEARN	C=CCSc1nnc2c(n1)[nH]c1ccc(C)cc12	 
C=CCSc1nnc2c(n1)[nH]c1ccc(CC)cc12	ZINC000002481994	45/56/95/368455695	GJGCZRZJAFCXRV-UHFFFAOYSA-N	0	270.361	CG	3.347	0	Mild	ref	CGEARN	C=CCSc1nnc2c(n1)[nH]c1ccc(CC)cc12	 
CCSc1nnc2c(n1)[nH]c1ccc(CC)cc12	ZINC000002482004	45/53/22/368455322	AOYOXRVVRMEHKL-UHFFFAOYSA-N	0	258.35	CG	3.181	0	Anodyne	ref	CGAARN	CCSc1nnc2c(n1)[nH]c1ccc(CC)cc12	 
CCOc1cc(/C=C2/SC(=S)N=C2O)ccc1O	ZINC000002536862	46/18/53/368461853	BLHXTUCOFJOMCR-UXBLZVDNSA-N	-1	281.358	CG	3.12	1	Anodyne	mid	CGAAMM	CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1O	 
CCOc1cc(/C=C2/SC(=S)N=C2O)ccc1O	ZINC000002536862	46/18/46/368461846	BLHXTUCOFJOMCR-UXBLZVDNSA-N	0	281.358	CG	3.12	0	Anodyne	ref	CGAARN	CCOc1cc(C=C2SC(=S)NC2=O)ccc1O	 
CCCCSc1nnc2c3ccccc3n(C)c2n1	ZINC000002766363	47/66/35/368476635	QRFDZFFPBXTMRZ-UHFFFAOYSA-N	0	272.377	CG	3.409	0	Anodyne	ref	CGAARN	CCCCSc1nnc2c3ccccc3n(C)c2n1	 
O=C1Nc2c(C(F)(F)F)cccc2C12SCCS2	ZINC000002868643	39/94/06/296399406	YTGWZPCQQXILFZ-UHFFFAOYSA-N	0	291.319	CG	3.29	0	Anodyne	ref	CGAARN	O=C1Nc2c(C(F)(F)F)cccc2C12SCCS2	 
CNC(=S)Nc1ccc(Oc2ccccc2OC)cc1	ZINC000002887707	48/44/92/368484492	PVWSYUNOXSYQHS-UHFFFAOYSA-N	0	288.372	CG	3.404	0	Anodyne	ref	CGAARN	CNC(=S)Nc1ccc(Oc2ccccc2OC)cc1	 
CNC(=S)Nc1ccc(Br)cc1Cl	ZINC000002888448	84/15/18/169841518	LXSVLJOSFCRPPA-UHFFFAOYSA-N	0	279.59	CG	3.019	0	Anodyne	ref	CGAARN	CNC(=S)Nc1ccc(Br)cc1Cl	in-vitro
CCCSc1nnc2c(n1)[nH]c1c(C)cccc12	ZINC000002897152	48/61/19/368486119	XWKONFNITNZGOI-UHFFFAOYSA-N	0	258.35	CG	3.317	0	Anodyne	ref	CGAARN	CCCSc1nnc2c(n1)[nH]c1c(C)cccc12	 
C=CCSC1=N/C(=C\c2ccc(C)o2)C(=O)S1	ZINC000003000959	48/81/43/368488143	QRJPYXCFWYTODY-YFHOEESVSA-N	0	265.359	CG	3.478	0	Mild	ref	CGEARN	C=CCSC1=N/C(=C\c2ccc(C)o2)C(=O)S1	 
O=C1N=C(c2ccccc2)S/C1=C\c1ccccc1O	ZINC000003055652	48/93/33/368489333	TZAXMIKXOGZUKA-UVTDQMKNSA-N	-1	281.336	CG	3.453	3	Clean	high	CGCAHM	O=C1N=C(c2ccccc2)S/C1=C\c1ccccc1[O-]	 
O=C1N=C(c2ccccc2)S/C1=C\c1ccccc1O	ZINC000003055652	48/93/28/368489328	TZAXMIKXOGZUKA-UVTDQMKNSA-N	0	281.336	CG	3.453	0	Clean	ref	CGCARN	O=C1N=C(c2ccccc2)S/C1=C\c1ccccc1O	 
Cc1cccc(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1	ZINC000003105992	49/14/74/368491474	XWWFGZVUYHDJDN-UHFFFAOYSA-N	0	270.288	CG	3.464	0	Bother	ref	CGBARN	Cc1cccc(C(=O)Nc2ccc(C)c([N+](=O)[O-])c2)c1	 
COC(=O)c1c(C)c(Cl)c(C)c(Cl)c1OC	ZINC000003200825	86/80/77/169868077	OBWVZCLVIMRMHM-UHFFFAOYSA-N	0	263.12	CG	3.405	0	Anodyne	ref	CGAARN	COC(=O)c1c(C)c(Cl)c(C)c(Cl)c1OC	 
CCn1cc(/C=C2\S/C(=N\C)N(C)C2=O)c2ccccc21	ZINC000003639634	51/59/88/368515988	VVCWAHCYRPLPLG-PFHWNKLJSA-N	0	299.399	CG	3.193	0	Mild	ref	CGEARN	CCn1cc(/C=C2\S/C(=N\C)N(C)C2=O)c2ccccc21	 
O=[N+]([O-])c1ccc(Nc2ccc(Br)cc2)nc1	ZINC000003880519	52/26/23/368522623	WJHZUYCOTRMCSB-UHFFFAOYSA-N	0	294.108	CG	3.496	0	Bother	ref	CGBARN	O=[N+]([O-])c1ccc(Nc2ccc(Br)cc2)nc1	 
COc1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1Cl	ZINC000004091987	53/01/59/368530159	LQZDTPZUQZXYKM-UHFFFAOYSA-N	0	279.683	CG	3.395	0	Bother	ref	CGBARN	COc1ccc(Nc2ccc([N+](=O)[O-])cn2)cc1Cl	 
CCOc1cccc(Nc2ccc([N+](=O)[O-])cn2)c1	ZINC000004091997	52/98/66/368529866	BDSJUNAVBMUSQD-UHFFFAOYSA-N	0	259.265	CG	3.132	0	Bother	ref	CGBARN	CCOc1cccc(Nc2ccc([N+](=O)[O-])cn2)c1	 
C#CCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1	ZINC000004170677	53/54/37/368535437	RDDSYYOLUXPPFA-UHFFFAOYSA-N	0	288.302	CG	3.161	0	Mild	ref	CGEARN	C#CCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1	 
O=C(O)c1ccc(/C=N/Nc2cccc3cccnc23)cc1	ZINC000004302293	92/05/87/391920587	NRGLUHZAVNPAQP-YBFXNURJSA-N	-1	291.31	CG	3.379	0	Mild	ref	CGEARM	O=C([O-])c1ccc(C=NNc2cccc3cccnc23)cc1	 
O=[N+]([O-])c1ccc(/C=N/Nc2cccc3cccnc23)o1	ZINC000004302298	36/25/02/280362502	MMNLTANBOBWTAJ-CXUHLZMHSA-N	0	282.259	CG	3.182	0	Mild	ref	CGEARN	O=[N+]([O-])c1ccc(C=NNc2cccc3cccnc23)o1	 
CCCSc1nnc2c(n1)OC=Nc1ccccc1-2	ZINC000004303000	95/58/55/169955855	WMEFTYAGQQRFRZ-UHFFFAOYSA-N	0	272.333	CG	3.093	0	Clean	ref	CGCARN	CCCSc1nnc2c(n1)OC=Nc1ccccc1-2	 
Oc1cccc(/C=N/Nc2cccc3cccnc23)c1	ZINC000004348974	54/47/16/368544716	QZWAXTKQEOEKLZ-WOJGMQOQSA-N	0	263.3	CG	3.386	0	Mild	ref	CGEARN	Oc1cccc(C=NNc2cccc3cccnc23)c1	 
COc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccncc1)N2	ZINC000004450211	42/98/62/286429862	TXWDXPQBNGQAAW-JQFCIGGWSA-N	0	282.343	CG	3.335	0	Anodyne	ref	CGAARN	COc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](c1ccncc1)N2	 
CC(C)N1C(=O)S/C(=C/c2ccc(C#N)cc2)C1=O	ZINC000004472211	54/75/43/368547543	MMEMAPLECPWZGG-KPKJPENVSA-N	0	272.329	CG	3.003	0	Mild	ref	CGEARN	CC(C)N1C(=O)S/C(=C/c2ccc(C#N)cc2)C1=O	 
O=C1N/C(=C/c2ccco2)C(=O)N1c1cccc(Cl)c1	ZINC000004472414	54/72/09/368547209	AFKMWPMOZYVTFI-XYOKQWHBSA-N	-1	288.69	CG	3.03	3	Anodyne	high	CGAAHM	O=C1[N-]C(=Cc2ccco2)C(=O)N1c1cccc(Cl)c1	 
O=C1N/C(=C/c2ccco2)C(=O)N1c1cccc(Cl)c1	ZINC000004472414	54/71/97/368547197	AFKMWPMOZYVTFI-XYOKQWHBSA-N	0	288.69	CG	3.03	0	Anodyne	ref	CGAARN	O=C1NC(=Cc2ccco2)C(=O)N1c1cccc(Cl)c1	 
CCN1C(=O)N/C(=C/c2cn(C(C)C)c3ccccc23)C1=O	ZINC000004472471	54/75/97/368547597	FEYAZGCPOYUVKV-NTEUORMPSA-N	0	297.358	CG	3.135	0	Anodyne	ref	CGAARN	CCN1C(=O)N/C(=C/c2cn(C(C)C)c3ccccc23)C1=O