smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[n-]cncc1OCC(F)F	685936038	537811037	/nfs/dbraw/zinc/81/10/37/537811037.db2.gz	BDHSJFPJYJRORJ-UHFFFAOYSA-N	-1	3	176.122	0.826	40	0		ACABHM
CCn1nnnc1-c1ncccc1[O-]	685937928	537812263	/nfs/dbraw/zinc/81/22/63/537812263.db2.gz	BGAQOKHKEKRAIA-UHFFFAOYSA-N	-1	3	191.194	0.461	40	0		ACABHM
CCn1nnnc1-c1cncc([O-])c1	685938175	537813200	/nfs/dbraw/zinc/81/32/00/537813200.db2.gz	LLZANCMTOBDGAS-UHFFFAOYSA-N	-1	3	191.194	0.461	40	0		ACABHM
O=c1c(O)c[n-]c2c(O)cccc12	685937793	537813641	/nfs/dbraw/zinc/81/36/41/537813641.db2.gz	RUNJDXCCFTUSDU-UHFFFAOYSA-N	-1	3	177.159	0.939	40	0		ACABHM
COC(=O)c1nn2c(c1[O-])OCCC2	685937058	537814155	/nfs/dbraw/zinc/81/41/55/537814155.db2.gz	ACJOIZKASIUHQC-UHFFFAOYSA-N	-1	3	198.178	0.158	40	0		ACABHM
CCn1nnnc1-c1ccc([O-])cn1	685938585	537814196	/nfs/dbraw/zinc/81/41/96/537814196.db2.gz	WUKRJZKTPSBTGK-UHFFFAOYSA-N	-1	3	191.194	0.461	40	0		ACABHM
Cc1nc(C(C)C)[n-]c(=O)c1CCO	45956588	537856915	/nfs/dbraw/zinc/85/69/15/537856915.db2.gz	ZGQWRKBWWILYKO-UHFFFAOYSA-N	-1	3	196.250	0.737	40	0		ACABHM
CC(C)COC[C@H](N)C(=O)[O-]	45479542	537857964	/nfs/dbraw/zinc/85/79/64/537857964.db2.gz	WOWUEKKBANWFSQ-LURJTMIESA-N	-1	3	161.201	0.071	40	0		ACABHM
CCc1nc(C)c(CCO)c(=O)[n-]1	45956597	537859143	/nfs/dbraw/zinc/85/91/43/537859143.db2.gz	PZKIEKRYRKZPAN-UHFFFAOYSA-N	-1	3	182.223	0.176	40	0		ACABHM
Cc1[n-][nH]c(=O)c1C(C)C	100496426	537948222	/nfs/dbraw/zinc/94/82/22/537948222.db2.gz	VWSWIEFMCMDYLT-ZCFIWIBFSA-N	-1	3	140.186	0.764	40	0		ACABHM
Cc1[n-][nH]c(=O)c1C(C)C	100496427	537948242	/nfs/dbraw/zinc/94/82/42/537948242.db2.gz	VWSWIEFMCMDYLT-LURJTMIESA-N	-1	3	140.186	0.764	40	0		ACABHM
O=C([O-])CCc1[nH]nc2c1CCNC2	74244800	573284645	/nfs/dbraw/zinc/28/46/45/573284645.db2.gz	JVAYRNLVWBHGFT-UHFFFAOYSA-N	-1	3	195.222	0.073	40	0		ACABHM
O=C([O-])CCc1n[nH]c2c1CCNC2	74244800	573284653	/nfs/dbraw/zinc/28/46/53/573284653.db2.gz	JVAYRNLVWBHGFT-UHFFFAOYSA-N	-1	3	195.222	0.073	40	0		ACABHM
Cc1cc(=O)[n-]c([C@@H]2CNCCO2)n1	238495952	573723473	/nfs/dbraw/zinc/72/34/73/573723473.db2.gz	WBKHIFQPUMCJCU-ZETCQYMHSA-N	-1	3	195.222	0.152	40	0		ACABHM
Cc1cc(=O)[n-]c([C@H]2CNCCO2)n1	238496046	573724115	/nfs/dbraw/zinc/72/41/15/573724115.db2.gz	WBKHIFQPUMCJCU-SSDOTTSWSA-N	-1	3	195.222	0.152	40	0		ACABHM
O=c1ccnc(NCc2ccco2)[n-]1	138501	1169055976	/nfs/dbraw/zinc/05/59/76/1169055976.db2.gz	WCYYOQKPVTUFGX-UHFFFAOYSA-N	-1	3	191.190	0.975	40	0		ACABHM
Nc1nc(SC(=O)[O-])n[nH]1	1554502540	1170651054	/nfs/dbraw/zinc/65/10/54/1170651054.db2.gz	IZIYVJMWHURJRV-UHFFFAOYSA-N	-1	3	160.158	0.157	40	0		ACABHM
N[C@@H](c1ccccc1)C(O)C(=O)[O-]	1560410864	1170662794	/nfs/dbraw/zinc/66/27/94/1170662794.db2.gz	SLXICLYYFCWHRV-ZETCQYMHSA-N	-1	3	180.183	0.675	40	0		ACABHM
Cc1c([O-])cnn1C	39643910	571936866	/nfs/dbraw/zinc/93/68/66/571936866.db2.gz	QMKWHULVMWIXFD-UHFFFAOYSA-N	-1	3	112.132	0.434	40	0		ACABHM
O=c1cc([O-])ccn1-c1ccncc1	238690144	572122586	/nfs/dbraw/zinc/12/25/86/572122586.db2.gz	YELFSHLRSMDLRZ-UHFFFAOYSA-N	-1	3	188.186	0.938	40	0		ACABHM
CC#CN1CCC[C@@H]1C(=O)[O-]	117821192	572791170	/nfs/dbraw/zinc/79/11/70/572791170.db2.gz	IAJMLBAIGYVVHM-SSDOTTSWSA-N	-1	3	153.181	0.516	40	0		ACABHM
CN1C(=O)[N-]C(=O)[C@@H]1c1cccs1	49811606	572812599	/nfs/dbraw/zinc/81/25/99/572812599.db2.gz	NNOXEGCQIUBCFD-LURJTMIESA-N	-1	3	196.231	0.971	40	0		ACABHM
COC(=O)c1cc2c([n-]1)C(=O)CC2	115011086	573154731	/nfs/dbraw/zinc/15/47/31/573154731.db2.gz	VTYAUBRVWBUQBA-UHFFFAOYSA-N	-1	3	179.175	0.930	40	0		ACABHM
CC(C)(C(=O)[O-])[C@H]1CN2CCN1CC2	115118877	573160987	/nfs/dbraw/zinc/16/09/87/573160987.db2.gz	QHPJFOSTDOSJQP-MRVPVSSYSA-N	-1	3	198.266	0.097	40	0		ACABHM
CC(C)(C(=O)[O-])[C@@H]1CN2CCN1CC2	115118876	573161651	/nfs/dbraw/zinc/16/16/51/573161651.db2.gz	QHPJFOSTDOSJQP-QMMMGPOBSA-N	-1	3	198.266	0.097	40	0		ACABHM
COc1cc(O)c2c([O-])coc2c1	238371663	573376202	/nfs/dbraw/zinc/37/62/02/573376202.db2.gz	GJWUTAJGAYLDEA-UHFFFAOYSA-N	-1	3	180.159	0.976	40	0		ACABHM
O=C1NCCOc2cc([O-])ccc21	107252492	573447595	/nfs/dbraw/zinc/44/75/95/573447595.db2.gz	UPEPOORKWSYULD-UHFFFAOYSA-N	-1	3	179.175	0.514	40	0		ACABHM
CCOc1cc(Cl)n[n-]c1=O	228974834	582497700	/nfs/dbraw/zinc/49/77/00/582497700.db2.gz	LWYYVSZROINZQR-UHFFFAOYSA-N	-1	3	174.587	0.822	40	0		ACABHM
C[C@@H]1CCc2c([n-]n(C)c2=O)N1	242437304	582696445	/nfs/dbraw/zinc/69/64/45/582696445.db2.gz	BXROZDBIIRXVGL-RXMQYKEDSA-N	-1	3	167.212	0.872	40	0		ACABHM
Cc1nc2[nH]c(=O)[n-]c(=O)c2s1	1509055	342946196	/nfs/dbraw/zinc/94/61/96/342946196.db2.gz	MZOFKOXXOSTFHL-UHFFFAOYSA-N	-1	3	183.192	0.394	40	0		ACABHM
O=C1[N-]C(=O)[C@H](c2cccc(F)c2)N1	1667938	342955962	/nfs/dbraw/zinc/95/59/62/342955962.db2.gz	TWBWZNDMRYTCAD-ZETCQYMHSA-N	-1	3	194.165	0.706	40	0		ACABHM
CC[C@@]1(C)C(=O)[N-]C(=O)N1C(C)=O	2045019	342969327	/nfs/dbraw/zinc/96/93/27/342969327.db2.gz	TUPNGYUJARITCA-QMMMGPOBSA-N	-1	3	184.195	0.253	40	0		ACABHM
CCCCNc1cc(=O)[n-]c(N)n1	16991229	343045428	/nfs/dbraw/zinc/04/54/28/343045428.db2.gz	NAOWMPHYJCDPFA-UHFFFAOYSA-N	-1	3	182.227	0.564	40	0		ACABHM
CC(C)Sc1cc(=O)[n-]c(N)n1	18189074	343048434	/nfs/dbraw/zinc/04/84/34/343048434.db2.gz	LOJFEUHGAFRXNP-UHFFFAOYSA-N	-1	3	185.252	0.853	40	0		ACABHM
CC(C)c1nc(N)cc(=O)[n-]1	20594173	343074380	/nfs/dbraw/zinc/07/43/80/343074380.db2.gz	OROLSQGHDGQZTH-UHFFFAOYSA-N	-1	3	153.185	0.476	40	0	in-vitro	ACABHM
CCc1cc(=O)[n-]c(N(C)C)n1	22115127	343079041	/nfs/dbraw/zinc/07/90/41/343079041.db2.gz	AODQFLVUPGXVJG-UHFFFAOYSA-N	-1	3	167.212	0.398	40	0		ACABHM
CCc1nc2[n-]ncc2c(=O)[nH]1	26567898	343090442	/nfs/dbraw/zinc/09/04/42/343090442.db2.gz	GECPKVWDUUIBPL-UHFFFAOYSA-N	-1	3	164.168	0.209	40	0		ACABHM
C[C@H](NCC(=O)[O-])c1ccccn1	36722678	343148061	/nfs/dbraw/zinc/14/80/61/343148061.db2.gz	YIJSZRAFGSCOCM-ZETCQYMHSA-N	-1	3	180.207	0.817	40	0		ACABHM
CC(C)Cc1nc([O-])cc(=O)[nH]1	39206884	343206146	/nfs/dbraw/zinc/20/61/46/343206146.db2.gz	KBKLCXNDZBKDDW-UHFFFAOYSA-N	-1	3	168.196	0.674	40	0		ACABHM
COC(=O)c1ccc2[nH]c(=O)cc-2[n-]1	44712891	343268383	/nfs/dbraw/zinc/26/83/83/343268383.db2.gz	QBNGFGHVDXKDNN-UHFFFAOYSA-N	-1	3	192.174	0.363	40	0		ACABHM
Cc1cnn(C(=O)c2cn[n-]c2)c1	72209722	343563581	/nfs/dbraw/zinc/56/35/81/343563581.db2.gz	KFFJFCMFULAXBN-UHFFFAOYSA-N	-1	3	176.179	0.603	40	0		ACABHM
C[C@H]1CCNc2nc[n-]c(=O)c21	96517531	343697625	/nfs/dbraw/zinc/69/76/25/343697625.db2.gz	UNJVAHNRXRWGOJ-YFKPBYRVSA-N	-1	3	165.196	0.689	40	0		ACABHM
Cc1cc2nc([C@H](C)N)cc(=O)n2[n-]1	100224488	343713262	/nfs/dbraw/zinc/71/32/62/343713262.db2.gz	MCLQGDUAIXPRDM-LURJTMIESA-N	-1	3	192.222	0.763	40	0		ACABHM
C[C@H]1CNc2[n-]n(C)c(=O)c2C1	110751759	343753740	/nfs/dbraw/zinc/75/37/40/343753740.db2.gz	XUXKVBPOABFTCV-RXMQYKEDSA-N	-1	3	167.212	0.730	40	0		ACABHM
CC(=O)N1C(=O)[N-]C(=O)C12CCCC2	4705869	166253855	/nfs/dbraw/zinc/25/38/55/166253855.db2.gz	ZKYOZCXGILTYOW-UHFFFAOYSA-N	-1	3	196.206	0.398	40	0		ACABHM
CC(=O)N1Cc2c(nc[n-]c2=O)[C@H]1C	17428940	166265889	/nfs/dbraw/zinc/26/58/89/166265889.db2.gz	CYDGNUWTYRASNO-RXMQYKEDSA-N	-1	3	193.206	0.193	40	0		ACABHM
CC(=O)N1Cc2c(nc[n-]c2=O)[C@@H]1C	17428936	166267584	/nfs/dbraw/zinc/26/75/84/166267584.db2.gz	CYDGNUWTYRASNO-YFKPBYRVSA-N	-1	3	193.206	0.193	40	0		ACABHM
CC(=O)[N-]C(=O)c1ccccc1	1760644	166270064	/nfs/dbraw/zinc/27/00/64/166270064.db2.gz	KGGRQKDGRGUWAT-UHFFFAOYSA-N	-1	3	163.176	0.963	40	0		ACABHM
CC(=O)[N-]c1nc(C)nn1C(C)=O	5423548	166285991	/nfs/dbraw/zinc/28/59/91/166285991.db2.gz	NOQHFCRRXFVYSF-UHFFFAOYSA-N	-1	3	182.183	0.205	40	0		ACABHM
CC(=O)SCc1n[nH]c(=S)[n-]1	5830097	166295502	/nfs/dbraw/zinc/29/55/02/166295502.db2.gz	BHFNSMGYWMIZHC-UHFFFAOYSA-N	-1	3	189.265	0.873	40	0		ACABHM
CC(=O)c1c(C)cc([O-])[nH]c1=O	17020651	166315162	/nfs/dbraw/zinc/31/51/62/166315162.db2.gz	KXAZVCRSYYAAAX-UHFFFAOYSA-N	-1	3	167.164	0.592	40	0		ACABHM
CC(=O)c1cc(C(N)=O)c(N)cc1[O-]	2567039	166315655	/nfs/dbraw/zinc/31/56/55/166315655.db2.gz	GUIBTOIMXFHIJB-UHFFFAOYSA-N	-1	3	194.190	0.276	40	0		ACABHM
CC(=O)c1cc(C(C)=O)[n-]n1	77291300	166317169	/nfs/dbraw/zinc/31/71/69/166317169.db2.gz	ZMKSXYXCIYYSPZ-UHFFFAOYSA-N	-1	3	152.153	0.815	40	0	in-vitro	ACABHM
CC(=O)c1c([O-])nc2ncccn12	40175431	166317726	/nfs/dbraw/zinc/31/77/26/166317726.db2.gz	ZYVJATUCGNSCOE-UHFFFAOYSA-N	-1	3	177.163	0.638	40	0		ACABHM
CC(=O)c1cncc([O-])c1	118142329	166332695	/nfs/dbraw/zinc/33/26/95/166332695.db2.gz	PSPKFDYTJSJRFE-UHFFFAOYSA-N	-1	3	137.138	0.990	40	0		ACABHM
CC(=O)n1nc(C)[n-]c1=S	39070356	166338245	/nfs/dbraw/zinc/33/82/45/166338245.db2.gz	OATOTPMANXUUFD-UHFFFAOYSA-N	-1	3	157.198	0.909	40	0		ACABHM
CCc1cc(=O)[nH][n-]1	100153696	166810274	/nfs/dbraw/zinc/81/02/74/166810274.db2.gz	AOZOUSZEPXLSLV-UHFFFAOYSA-N	-1	3	112.132	0.272	40	0	in-vitro	ACABHM
CCCNc1cc(=O)[n-]c(N)n1	16991226	167006584	/nfs/dbraw/zinc/00/65/84/167006584.db2.gz	WKFOPDFMPKTJIP-UHFFFAOYSA-N	-1	3	168.200	0.174	40	0		ACABHM
CCC[C@@H](F)[C@H](N)C(=O)[O-]	2555195	167044044	/nfs/dbraw/zinc/04/40/44/167044044.db2.gz	HUPVCGRDUVJYEN-UHNVWZDZSA-N	-1	3	149.165	0.537	40	0		ACABHM
CCC[C@@H](F)[C@@H](N)C(=O)[O-]	4334535	167045539	/nfs/dbraw/zinc/04/55/39/167045539.db2.gz	HUPVCGRDUVJYEN-RFZPGFLSSA-N	-1	3	149.165	0.537	40	0		ACABHM
CCCc1c(C)[n-][nH]c1=O	100018778	167050277	/nfs/dbraw/zinc/05/02/77/167050277.db2.gz	FDIDKUSZKOGUBJ-LURJTMIESA-N	-1	3	140.186	0.908	40	0		ACABHM
CCC[C@H](F)[C@@H](N)C(=O)[O-]	4334534	167079016	/nfs/dbraw/zinc/07/90/16/167079016.db2.gz	HUPVCGRDUVJYEN-CRCLSJGQSA-N	-1	3	149.165	0.537	40	0		ACABHM
CCC[C@H](F)[C@H](N)C(=O)[O-]	4334533	167079671	/nfs/dbraw/zinc/07/96/71/167079671.db2.gz	HUPVCGRDUVJYEN-WHFBIAKZSA-N	-1	3	149.165	0.537	40	0		ACABHM
CCCc1c(C)[n-][nH]c1=O	100018774	167088912	/nfs/dbraw/zinc/08/89/12/167088912.db2.gz	FDIDKUSZKOGUBJ-ZCFIWIBFSA-N	-1	3	140.186	0.908	40	0		ACABHM
CCCc1nnc2[n-]c(=O)c(C)nn12	238233905	167114729	/nfs/dbraw/zinc/11/47/29/167114729.db2.gz	SKYHXTIFLBWOPO-UHFFFAOYSA-N	-1	3	193.210	0.486	40	0		ACABHM
CCCn1nnnc1[N-]C(C)=O	569476	167124387	/nfs/dbraw/zinc/12/43/87/167124387.db2.gz	VNEOCKRSNSIOIH-UHFFFAOYSA-N	-1	3	169.188	0.042	40	0		ACABHM
CCCn1nnnc1[N-]C(=O)CC	569478	167125214	/nfs/dbraw/zinc/12/52/14/167125214.db2.gz	IMQMWCSRQROTLN-UHFFFAOYSA-N	-1	3	183.215	0.432	40	0		ACABHM
CCCn1nnnc1[N-]C(=O)C(C)C	386317	167125733	/nfs/dbraw/zinc/12/57/33/167125733.db2.gz	SBCMHRCLWBKYRE-UHFFFAOYSA-N	-1	3	197.242	0.678	40	0		ACABHM
CCN(CC)c1nc[n-]c(=O)c1C=O	224969626	167175771	/nfs/dbraw/zinc/17/57/71/167175771.db2.gz	IPTMPQMLBALCOA-UHFFFAOYSA-N	-1	3	195.222	0.429	40	0		ACABHM
CCN1CCN([C@H](C)C(=O)[O-])CC1	19850370	167212374	/nfs/dbraw/zinc/21/23/74/167212374.db2.gz	LFXONUASTZCXSI-MRVPVSSYSA-N	-1	3	186.255	0.097	40	0		ACABHM
CCN1CCN([C@@H](C)C(=O)[O-])CC1	19850369	167214631	/nfs/dbraw/zinc/21/46/31/167214631.db2.gz	LFXONUASTZCXSI-QMMMGPOBSA-N	-1	3	186.255	0.097	40	0		ACABHM
CCN[C@@H](C(=O)[O-])c1cnn(C)c1	37181197	167281236	/nfs/dbraw/zinc/28/12/36/167281236.db2.gz	ZXNQWGDDXPCIFG-SSDOTTSWSA-N	-1	3	183.211	0.155	40	0		ACABHM
CCN[C@H](C(=O)[O-])c1cnn(C)c1	37181195	167295083	/nfs/dbraw/zinc/29/50/83/167295083.db2.gz	ZXNQWGDDXPCIFG-ZETCQYMHSA-N	-1	3	183.211	0.155	40	0		ACABHM
CCNc1cc(=O)[n-]cn1	32177974	167307836	/nfs/dbraw/zinc/30/78/36/167307836.db2.gz	FTIYBOCSNWXXSM-UHFFFAOYSA-N	-1	3	139.158	0.202	40	0		ACABHM
CCOC(=O)C(=O)[N-]c1cc(C)no1	1583422	167320247	/nfs/dbraw/zinc/32/02/47/167320247.db2.gz	VGSAVMGEPMEQJS-UHFFFAOYSA-N	-1	3	198.178	0.485	40	0		ACABHM
CCOC(=O)C1CC(=O)C=C([O-])C1	102212965	167328412	/nfs/dbraw/zinc/32/84/12/167328412.db2.gz	RPRRICYOWFRORO-UHFFFAOYSA-N	-1	3	184.191	0.488	40	0		ACABHM
CCOC(=O)COc1ccc(=O)[n-]n1	16847356	167335990	/nfs/dbraw/zinc/33/59/90/167335990.db2.gz	DBXBIRDEWZUVDV-UHFFFAOYSA-N	-1	3	198.178	0.124	40	0		ACABHM
CCOC(=O)C[C@@](N)(CC)C(=O)[O-]	64219535	167336621	/nfs/dbraw/zinc/33/66/21/167336621.db2.gz	OHYSATZTWCWEHR-QMMMGPOBSA-N	-1	3	189.211	0.132	40	0		ACABHM
CCOC(=O)Cc1cnc(C)[n-]c1=O	16998012	167338352	/nfs/dbraw/zinc/33/83/52/167338352.db2.gz	PRAINMVCYZHQED-UHFFFAOYSA-N	-1	3	196.206	0.184	40	0		ACABHM
CCOC(=O)Cc1n[n-]c(COC)n1	26440554	167340304	/nfs/dbraw/zinc/34/03/04/167340304.db2.gz	IDANDYSTDZYTQS-UHFFFAOYSA-N	-1	3	199.210	0.057	40	0		ACABHM
CCOC(=O)Cc1nnc(COC)[n-]1	26440554	167340306	/nfs/dbraw/zinc/34/03/06/167340306.db2.gz	IDANDYSTDZYTQS-UHFFFAOYSA-N	-1	3	199.210	0.057	40	0		ACABHM
CCOC(=O)Cc1nc(COC)n[n-]1	26440554	167340310	/nfs/dbraw/zinc/34/03/10/167340310.db2.gz	IDANDYSTDZYTQS-UHFFFAOYSA-N	-1	3	199.210	0.057	40	0		ACABHM
CCOC([O-])=NC(=O)CC	1730316	167340952	/nfs/dbraw/zinc/34/09/52/167340952.db2.gz	NFSZCRFKMVJOFF-UHFFFAOYSA-N	-1	3	145.158	0.669	40	0		ACABHM
CCOC(=O)[N-]C(=O)CC	1730316	167340954	/nfs/dbraw/zinc/34/09/54/167340954.db2.gz	NFSZCRFKMVJOFF-UHFFFAOYSA-N	-1	3	145.158	0.669	40	0		ACABHM
CCOC(=O)[N-]OCOC	1563613	167342468	/nfs/dbraw/zinc/34/24/68/167342468.db2.gz	QWRWZRXZQBURBU-UHFFFAOYSA-N	-1	3	149.146	0.268	40	0		ACABHM
CCOC(=O)c1c(N)[n-][nH]c1=S	16682979	167365795	/nfs/dbraw/zinc/36/57/95/167365795.db2.gz	XMPKRKZOYPQRPB-UHFFFAOYSA-N	-1	3	187.224	0.831	40	0		ACABHM
CCOC(=O)c1c[nH]c(=O)c(C)c1[O-]	39075182	167365958	/nfs/dbraw/zinc/36/59/58/167365958.db2.gz	GIFYQZBFWQOFAQ-UHFFFAOYSA-N	-1	3	197.190	0.566	40	0		ACABHM
CCOC(=O)c1cc(C)nc(=O)[n-]1	13469687	167369783	/nfs/dbraw/zinc/36/97/83/167369783.db2.gz	OPQVHMZXJNJYBP-UHFFFAOYSA-N	-1	3	182.179	0.255	40	0		ACABHM
CCOC(=O)c1cc(=O)[n-]c(C)n1	35565002	167369855	/nfs/dbraw/zinc/36/98/55/167369855.db2.gz	YPCJSMHWIKJHAW-UHFFFAOYSA-N	-1	3	182.179	0.255	40	0		ACABHM
CCOC(=O)c1ccnc(=O)[n-]1	39058677	167372075	/nfs/dbraw/zinc/37/20/75/167372075.db2.gz	NMPUSNGXXUGWPD-UHFFFAOYSA-N	-1	3	168.152	0.359	40	0		ACABHM
CCOC(=O)c1cn[n-]c1OCC	138595645	167375133	/nfs/dbraw/zinc/37/51/33/167375133.db2.gz	VGNILMJYXLNLKI-UHFFFAOYSA-N	-1	3	184.195	0.985	40	0		ACABHM
CCOC(=O)c1c[n-]nc1OCC	138595645	167375137	/nfs/dbraw/zinc/37/51/37/167375137.db2.gz	VGNILMJYXLNLKI-UHFFFAOYSA-N	-1	3	184.195	0.985	40	0		ACABHM
CCOC(=O)c1sc(N)nc1[O-]	17146600	167376946	/nfs/dbraw/zinc/37/69/46/167376946.db2.gz	NXHMKBKVEUWEGM-UHFFFAOYSA-N	-1	3	188.208	0.608	40	0		ACABHM
CCOC(OCC)c1cc(=O)[n-]cn1	139739817	167381112	/nfs/dbraw/zinc/38/11/12/167381112.db2.gz	XMBUYMQJFXTNDR-UHFFFAOYSA-N	-1	3	198.222	0.842	40	0		ACABHM
CCOCc1cnc(C)[n-]c1=O	8617023	167399201	/nfs/dbraw/zinc/39/92/01/167399201.db2.gz	AHCYODRJLKUEPX-UHFFFAOYSA-N	-1	3	168.196	0.615	40	0	in-vitro	ACABHM
CCc1nn(N)c(=S)[n-]1	27642969	167784583	/nfs/dbraw/zinc/78/45/83/167784583.db2.gz	QLKMQFZKTPJOMM-UHFFFAOYSA-N	-1	3	144.203	0.217	40	0		ACABHM
CN(C)/C=C\C(=O)[O-]	17021822	167818464	/nfs/dbraw/zinc/81/84/64/167818464.db2.gz	NKNBYFBSHOGEKE-ARJAWSKDSA-N	-1	3	115.132	0.146	40	0		ACABHM
CNCc1ccccc1OCC(=O)[O-]	62716832	168020578	/nfs/dbraw/zinc/02/05/78/168020578.db2.gz	WWXKDUCBXDODLA-UHFFFAOYSA-N	-1	3	195.218	0.869	40	0		ACABHM
C[N-]S(=O)(=O)c1cncc(F)c1	44260903	168028601	/nfs/dbraw/zinc/02/86/01/168028601.db2.gz	YAAJAWZAAVLLEX-UHFFFAOYSA-N	-1	3	190.199	0.129	40	0		ACABHM
CNc1ccc2c(c1)C(=O)[N-]C2=O	62796610	168067182	/nfs/dbraw/zinc/06/71/82/168067182.db2.gz	QXEKSVJYGUPERB-UHFFFAOYSA-N	-1	3	176.175	0.612	40	0		ACABHM
CNc1ccncc1C(=O)[O-]	26459556	168068662	/nfs/dbraw/zinc/06/86/62/168068662.db2.gz	BESOOKJNPBKZQA-UHFFFAOYSA-N	-1	3	152.153	0.822	40	0		ACABHM
CNc1ncc(CCOC)c(=O)[n-]1	85396520	168072180	/nfs/dbraw/zinc/07/21/80/168072180.db2.gz	JGWMTCKFGHZRKM-UHFFFAOYSA-N	-1	3	183.211	0.001	40	0		ACABHM
CNc1nc[n-]c2nc(OC)nc1-2	1622174	168073327	/nfs/dbraw/zinc/07/33/27/168073327.db2.gz	XCCNAUYTYFWPIJ-UHFFFAOYSA-N	-1	3	179.183	0.403	40	0		ACABHM
CNc1[n-]cnc2nc(OC)nc1-2	1622174	168073329	/nfs/dbraw/zinc/07/33/29/168073329.db2.gz	XCCNAUYTYFWPIJ-UHFFFAOYSA-N	-1	3	179.183	0.403	40	0		ACABHM
CNc1ncnc2[n-]c(OC)nc12	1622174	168073332	/nfs/dbraw/zinc/07/33/32/168073332.db2.gz	XCCNAUYTYFWPIJ-UHFFFAOYSA-N	-1	3	179.183	0.403	40	0		ACABHM
CNc1ncnc2nc(OC)[n-]c12	1622174	168073333	/nfs/dbraw/zinc/07/33/33/168073333.db2.gz	XCCNAUYTYFWPIJ-UHFFFAOYSA-N	-1	3	179.183	0.403	40	0		ACABHM
COC(=O)C=C([O-])C(F)(F)Cl	2390223	168083086	/nfs/dbraw/zinc/08/30/86/168083086.db2.gz	ABPPSSOJXPMDOJ-UHFFFAOYSA-N	-1	3	186.541	0.950	40	0		ACABHM
COC(=O)N1CCc2c([n-]oc2=O)C1	1567448	168099785	/nfs/dbraw/zinc/09/97/85/168099785.db2.gz	GDHPSHPHAQENBS-UHFFFAOYSA-N	-1	3	198.178	0.092	40	0		ACABHM
COC(=O)c1c2[nH]cccc-2[n-]c1=O	100853675	168109519	/nfs/dbraw/zinc/10/95/19/168109519.db2.gz	PVSMCLKUEUJZQS-LURJTMIESA-N	-1	3	192.174	0.290	40	0		ACABHM
COC(=O)c1c2[nH]cccc-2[n-]c1=O	72233907	168121286	/nfs/dbraw/zinc/12/12/86/168121286.db2.gz	PVSMCLKUEUJZQS-ZCFIWIBFSA-N	-1	3	192.174	0.290	40	0		ACABHM
COC(=O)c1cn[n-]c1Cl	259799121	168126921	/nfs/dbraw/zinc/12/69/21/168126921.db2.gz	JRXOEEUOYWFKHF-UHFFFAOYSA-N	-1	3	160.560	0.850	40	0		ACABHM
COC(=O)c1c[n-]nc1Cl	259799121	168126924	/nfs/dbraw/zinc/12/69/24/168126924.db2.gz	JRXOEEUOYWFKHF-UHFFFAOYSA-N	-1	3	160.560	0.850	40	0		ACABHM
COC(=O)c1cc(Cl)cc(=O)[n-]1	95761366	168128762	/nfs/dbraw/zinc/12/87/62/168128762.db2.gz	FNUVFUDZZWXUBB-UHFFFAOYSA-N	-1	3	187.582	0.815	40	0		ACABHM
COC(=O)c1ccc([O-])cc1C=O	238395722	168132009	/nfs/dbraw/zinc/13/20/09/168132009.db2.gz	DJJFRPQSYDJWQP-UHFFFAOYSA-N	-1	3	180.159	0.991	40	0		ACABHM
COC(=O)c1cccc2nn[n-]c12	22115537	168134927	/nfs/dbraw/zinc/13/49/27/168134927.db2.gz	DSQFYUWSAZEJBL-UHFFFAOYSA-N	-1	3	177.163	0.745	40	0		ACABHM
COC(=O)c1cccc2[n-]nnc12	22115537	168134930	/nfs/dbraw/zinc/13/49/30/168134930.db2.gz	DSQFYUWSAZEJBL-UHFFFAOYSA-N	-1	3	177.163	0.745	40	0		ACABHM
COC(=O)c1cccc2n[n-]nc12	22115537	168134932	/nfs/dbraw/zinc/13/49/32/168134932.db2.gz	DSQFYUWSAZEJBL-UHFFFAOYSA-N	-1	3	177.163	0.745	40	0		ACABHM
COC(=O)c1nc2ccc[n-]c-2n1	11736393	168138149	/nfs/dbraw/zinc/13/81/49/168138149.db2.gz	RORSGSORXUSZGW-UHFFFAOYSA-N	-1	3	177.163	0.745	40	0	in-vitro	ACABHM
COC(=O)c1nc([O-])c(C)o1	95933475	168138259	/nfs/dbraw/zinc/13/82/59/168138259.db2.gz	LQYNEFCIDRTWDO-UHFFFAOYSA-N	-1	3	157.125	0.475	40	0		ACABHM
COCCc1cnc(N(C)C)[n-]c1=O	85396364	168174588	/nfs/dbraw/zinc/17/45/88/168174588.db2.gz	GTQNBUIKQIGGTJ-UHFFFAOYSA-N	-1	3	197.238	0.025	40	0		ACABHM
COCCc1c[n-][nH]c1=O	218788862	168175189	/nfs/dbraw/zinc/17/51/89/168175189.db2.gz	ZGBNTMBWGKPZNM-UHFFFAOYSA-N	-1	3	142.158	0.304	40	0		ACABHM
COCCc1cnc(C)[n-]c1=O	85396636	168175413	/nfs/dbraw/zinc/17/54/13/168175413.db2.gz	LGKNNDSYSBIQJY-UHFFFAOYSA-N	-1	3	168.196	0.267	40	0		ACABHM
COCc1cc(=O)[n-]c(C2CC2)n1	51700024	168193335	/nfs/dbraw/zinc/19/33/35/168193335.db2.gz	GECBLGDGARIYSP-UHFFFAOYSA-N	-1	3	180.207	0.794	40	0		ACABHM
CO[N-]C(=O)Cc1ccccc1	1869939	168201992	/nfs/dbraw/zinc/20/19/92/168201992.db2.gz	GGLGESNCXBFOSN-UHFFFAOYSA-N	-1	3	165.192	0.907	40	0		ACABHM
CO[N-]C(=O)Cc1cccc(OC)c1	1869941	168202628	/nfs/dbraw/zinc/20/26/28/168202628.db2.gz	LYJGDAMWOLDEPK-UHFFFAOYSA-N	-1	3	195.218	0.915	40	0		ACABHM
CO[C@@H]([O-])C(F)(F)Cl	72265681	168203794	/nfs/dbraw/zinc/20/37/94/168203794.db2.gz	XZJQWLAQMFMXTC-UWTATZPHSA-N	-1	3	146.520	0.783	40	0		ACABHM
CO[C@H]([O-])C(F)(F)Cl	72265680	168215083	/nfs/dbraw/zinc/21/50/83/168215083.db2.gz	XZJQWLAQMFMXTC-REOHCLBHSA-N	-1	3	146.520	0.783	40	0		ACABHM
COc1c(F)[n-]ccc1=O	90411260	168225493	/nfs/dbraw/zinc/22/54/93/168225493.db2.gz	PHSWJSDXCJXFTL-UHFFFAOYSA-N	-1	3	143.117	0.523	40	0		ACABHM
COc1cc(C(=O)[O-])ccc1CN	2540035	168229504	/nfs/dbraw/zinc/22/95/04/168229504.db2.gz	OXWDLXLTUXWUIN-UHFFFAOYSA-N	-1	3	181.191	0.852	40	0		ACABHM
COc1cc(C=O)c([O-])cn1	95642456	168232977	/nfs/dbraw/zinc/23/29/77/168232977.db2.gz	GRJJLRLFOQLVKR-UHFFFAOYSA-N	-1	3	153.137	0.608	40	0	in-vitro	ACABHM
COc1cc(C=O)cc(N)c1[O-]	36225080	168233049	/nfs/dbraw/zinc/23/30/49/168233049.db2.gz	VQSNHRSCLVSFPN-UHFFFAOYSA-N	-1	3	167.164	0.796	40	0		ACABHM
COc1cc(O)ccc1[C@@H](N)C(=O)[O-]	95931917	168236548	/nfs/dbraw/zinc/23/65/48/168236548.db2.gz	XLYKOYCJLKZBIA-MRVPVSSYSA-N	-1	3	197.190	0.485	40	0		ACABHM
COc1cc(O)ccc1[C@H](N)C(=O)[O-]	72191125	168237247	/nfs/dbraw/zinc/23/72/47/168237247.db2.gz	XLYKOYCJLKZBIA-QMMMGPOBSA-N	-1	3	197.190	0.485	40	0		ACABHM
COc1ccc(C(=O)[O-])cc1CN	22200826	168246717	/nfs/dbraw/zinc/24/67/17/168246717.db2.gz	QMVCGICZFGDQEM-UHFFFAOYSA-N	-1	3	181.191	0.852	40	0		ACABHM
COc1ccc([C@@H](N)C(=O)[O-])cc1O	19437028	168258338	/nfs/dbraw/zinc/25/83/38/168258338.db2.gz	UFVHTOWUNQNZHP-MRVPVSSYSA-N	-1	3	197.190	0.485	40	0		ACABHM
COc1ccc([C@H](N)C(=O)[O-])cc1O	19437030	168259613	/nfs/dbraw/zinc/25/96/13/168259613.db2.gz	UFVHTOWUNQNZHP-QMMMGPOBSA-N	-1	3	197.190	0.485	40	0		ACABHM
COc1ccc2c(c1)CC(=O)[N-]C2=O	36244053	168262523	/nfs/dbraw/zinc/26/25/23/168262523.db2.gz	KAVCBBBSOBGCLE-UHFFFAOYSA-N	-1	3	191.186	0.508	40	0		ACABHM
COc1cccc([C@@](C)(N)C(=O)[O-])c1	3677031	168272257	/nfs/dbraw/zinc/27/22/57/168272257.db2.gz	HFOMZMYXPRFWHU-SNVBAGLBSA-N	-1	3	195.218	0.954	40	0		ACABHM
COc1cccc([C@](C)(N)C(=O)[O-])c1	3677032	168273031	/nfs/dbraw/zinc/27/30/31/168273031.db2.gz	HFOMZMYXPRFWHU-JTQLQIEISA-N	-1	3	195.218	0.954	40	0		ACABHM
COc1ccccc1[C@@](C)(N)C(=O)[O-]	3677025	168277781	/nfs/dbraw/zinc/27/77/81/168277781.db2.gz	LCDDAMLEUWMYQY-SNVBAGLBSA-N	-1	3	195.218	0.954	40	0		ACABHM
COc1ccccc1[C@](C)(N)C(=O)[O-]	3677026	168277903	/nfs/dbraw/zinc/27/79/03/168277903.db2.gz	LCDDAMLEUWMYQY-JTQLQIEISA-N	-1	3	195.218	0.954	40	0		ACABHM
CS(=O)(=O)c1cn[n-]c1C1CC1	95097871	168294482	/nfs/dbraw/zinc/29/44/82/168294482.db2.gz	NPNUIFGYGCSBRE-UHFFFAOYSA-N	-1	3	186.236	0.691	40	0		ACABHM
CS(=O)(=O)c1c[n-]nc1C1CC1	95097871	168294486	/nfs/dbraw/zinc/29/44/86/168294486.db2.gz	NPNUIFGYGCSBRE-UHFFFAOYSA-N	-1	3	186.236	0.691	40	0		ACABHM
CSc1cc(=O)[n-]c(N)n1	17301567	168309156	/nfs/dbraw/zinc/30/91/56/168309156.db2.gz	YRUSLGRCVKHFAP-UHFFFAOYSA-N	-1	3	157.198	0.074	40	0		ACABHM
CSc1cc(=O)[n-]cn1	18178935	168309397	/nfs/dbraw/zinc/30/93/97/168309397.db2.gz	BTIAVKOUWHGNFD-UHFFFAOYSA-N	-1	3	142.183	0.492	40	0		ACABHM
CSc1ccnc(=NN)[n-]1	62702390	168313064	/nfs/dbraw/zinc/31/30/64/168313064.db2.gz	IFWXEWNMYKZJHJ-UHFFFAOYSA-N	-1	3	156.214	0.484	40	0		ACABHM
CSc1nc2nncc-2c(O)[n-]1	8684092	168313774	/nfs/dbraw/zinc/31/37/74/168313774.db2.gz	PDEMJBQWVFOIGO-UHFFFAOYSA-N	-1	3	182.208	0.780	40	0		ACABHM
CSc1cnc[n-]c1=O	76575313	168314632	/nfs/dbraw/zinc/31/46/32/168314632.db2.gz	WVUXZQFESGOSIM-UHFFFAOYSA-N	-1	3	142.183	0.492	40	0		ACABHM
CSc1nc2c(C)nnc-2c(O)[n-]1	8628645	168315185	/nfs/dbraw/zinc/31/51/85/168315185.db2.gz	IXTODJVWZCXXER-UHFFFAOYSA-N	-1	3	196.235	0.677	40	0		ACABHM
CSc1[n-]c(=O)nnc1C	162706	168315192	/nfs/dbraw/zinc/31/51/92/168315192.db2.gz	QAUDRLYWVFASED-UHFFFAOYSA-N	-1	3	157.198	0.195	40	0		ACABHM
CSc1nc2nc[nH]c(=O)c2[n-]1	8581267	168315242	/nfs/dbraw/zinc/31/52/42/168315242.db2.gz	JUWSXVHEVARMGZ-UHFFFAOYSA-N	-1	3	182.208	0.368	40	0		ACABHM
CSc1nc2c(=O)[nH]cnc2[n-]1	8581267	168315243	/nfs/dbraw/zinc/31/52/43/168315243.db2.gz	JUWSXVHEVARMGZ-UHFFFAOYSA-N	-1	3	182.208	0.368	40	0		ACABHM
CSc1nc2c(cnn2C)c(=O)[n-]1	16890092	168315295	/nfs/dbraw/zinc/31/52/95/168315295.db2.gz	KKNUNGSOSYWDFL-UHFFFAOYSA-N	-1	3	196.235	0.379	40	0		ACABHM
CSc1ncc(F)c(=NN)[n-]1	34534100	168316653	/nfs/dbraw/zinc/31/66/53/168316653.db2.gz	KOKYQPMHXPZOJC-UHFFFAOYSA-N	-1	3	174.204	0.623	40	0		ACABHM
CSc1nc(=NN)c(F)c[n-]1	34534100	168316654	/nfs/dbraw/zinc/31/66/54/168316654.db2.gz	KOKYQPMHXPZOJC-UHFFFAOYSA-N	-1	3	174.204	0.623	40	0		ACABHM
C[C@@H](F)c1cc(=O)[n-]cn1	19615724	168355951	/nfs/dbraw/zinc/35/59/51/168355951.db2.gz	JDOIUIUOQJNADX-SCSAIBSYSA-N	-1	3	142.133	0.800	40	0		ACABHM
C[C@@H](N)C(=O)CCCCCC(=O)[O-]	1532844	168358413	/nfs/dbraw/zinc/35/84/13/168358413.db2.gz	GUAHPAJOXVYFON-SSDOTTSWSA-N	-1	3	187.239	0.938	40	0	endogenous,world	ACABHM
C[C@@H](NCC(=O)[O-])c1ccccn1	36722680	168378309	/nfs/dbraw/zinc/37/83/09/168378309.db2.gz	YIJSZRAFGSCOCM-SSDOTTSWSA-N	-1	3	180.207	0.817	40	0		ACABHM
C[C@@H](NCC(=O)[O-])c1cnccn1	70024888	168379180	/nfs/dbraw/zinc/37/91/80/168379180.db2.gz	IXBCWYQXQSISRJ-ZCFIWIBFSA-N	-1	3	181.195	0.212	40	0		ACABHM
C[C@@H]1CCNc2nc[n-]c(=O)c21	96517530	168434607	/nfs/dbraw/zinc/43/46/07/168434607.db2.gz	UNJVAHNRXRWGOJ-RXMQYKEDSA-N	-1	3	165.196	0.689	40	0		ACABHM
C[C@@](C(=O)[O-])(C1CC1)N1CCOCC1	37358891	168495088	/nfs/dbraw/zinc/49/50/88/168495088.db2.gz	ROSDTZUMKRXTSP-JTQLQIEISA-N	-1	3	199.250	0.572	40	0		ACABHM
C[C@H](NCC(=O)[O-])c1cnccn1	70024885	168565213	/nfs/dbraw/zinc/56/52/13/168565213.db2.gz	IXBCWYQXQSISRJ-LURJTMIESA-N	-1	3	181.195	0.212	40	0		ACABHM
C[C@H]1CCc2c([n-]n(C)c2=O)N1	242437305	168626313	/nfs/dbraw/zinc/62/63/13/168626313.db2.gz	BXROZDBIIRXVGL-YFKPBYRVSA-N	-1	3	167.212	0.872	40	0		ACABHM
C[C@H]1C[N-]C(=S)O1	6202384	168639373	/nfs/dbraw/zinc/63/93/73/168639373.db2.gz	MFXKJBZEEFHOQH-VKHMYHEASA-N	-1	3	117.173	0.280	40	0		ACABHM
Cc1nc(S(C)(=O)=O)c[n-]1	39168198	168966270	/nfs/dbraw/zinc/96/62/70/168966270.db2.gz	FOLDOTRVHQHDLL-UHFFFAOYSA-N	-1	3	160.198	0.122	40	0		ACABHM
Cc1occ(O)c(=O)c1[O-]	2004458	169008645	/nfs/dbraw/zinc/00/86/45/169008645.db2.gz	SSSNQLHKSUJJTE-UHFFFAOYSA-N	-1	3	142.110	0.359	40	0	endogenous,in-man	ACABHM
Cc1occ([O-])c(=O)c1O	2004458	169008648	/nfs/dbraw/zinc/00/86/48/169008648.db2.gz	SSSNQLHKSUJJTE-UHFFFAOYSA-N	-1	3	142.110	0.359	40	0	endogenous,in-man	ACABHM
Cc1sc(N)nc1[O-]	13822639	169015286	/nfs/dbraw/zinc/01/52/86/169015286.db2.gz	QBPZNHKHMOLXFR-UHFFFAOYSA-N	-1	3	130.172	0.739	40	0	in-vitro	ACABHM
Cn1c(C(=O)[O-])cc2c1CCNC2	76603948	169031789	/nfs/dbraw/zinc/03/17/89/169031789.db2.gz	MSPMDNDNEBVQPW-UHFFFAOYSA-N	-1	3	180.207	0.369	40	0		ACABHM
Cn1ccc(=O)[n-]c1=S	6072409	169044409	/nfs/dbraw/zinc/04/44/09/169044409.db2.gz	NHYBHTWIHXJICP-UHFFFAOYSA-N	-1	3	142.183	0.443	40	0		ACABHM
Cn1[n-]c2c(c1=O)CCCN2	110751764	169063052	/nfs/dbraw/zinc/06/30/52/169063052.db2.gz	ZLHWTYGCLQPLMF-UHFFFAOYSA-N	-1	3	153.185	0.484	40	0		ACABHM
Cn1[n-]c(=O)c2ccc(CO)cc21	225773164	169063275	/nfs/dbraw/zinc/06/32/75/169063275.db2.gz	BEEJWWDDLBZPSZ-UHFFFAOYSA-N	-1	3	178.191	0.771	40	0		ACABHM
Cn1[n-]c(=O)c2cc(N)ccc21	76191381	169063522	/nfs/dbraw/zinc/06/35/22/169063522.db2.gz	PZCNZZIAHFPXHZ-UHFFFAOYSA-N	-1	3	163.180	0.861	40	0		ACABHM
Fc1cncc(=S)[n-]1	95221350	169089528	/nfs/dbraw/zinc/08/95/28/169089528.db2.gz	CHLXKLSQHPHGTG-UHFFFAOYSA-N	-1	3	130.147	0.904	40	0		ACABHM
NC(=O)Nc1cc(=O)[n-]c(=S)[nH]1	17287901	169159138	/nfs/dbraw/zinc/15/91/38/169159138.db2.gz	FXEVPWHVNOZFHA-UHFFFAOYSA-N	-1	3	186.196	0.335	40	0		ACABHM
NC(=S)Nc1ncccc1[O-]	6756455	169166750	/nfs/dbraw/zinc/16/67/50/169166750.db2.gz	ZQGWLTCIEXUCJU-UHFFFAOYSA-N	-1	3	169.209	0.443	40	0		ACABHM
[NH3+]C1CCC(P(=O)([O-])[O-])CC1	31689064	169171883	/nfs/dbraw/zinc/17/18/83/169171883.db2.gz	ATDOVLWYNBAMGA-UHFFFAOYSA-N	-1	3	179.156	0.434	40	0		ACABHM
NCC(=O)c1cccc([O-])c1	33610216	169176431	/nfs/dbraw/zinc/17/64/31/169176431.db2.gz	SCHLZTPPFPHHPY-UHFFFAOYSA-N	-1	3	151.165	0.534	40	0	in-vitro	ACABHM
NCc1c([O-])c2ccc[nH]c-2nc1=O	33693598	169218501	/nfs/dbraw/zinc/21/85/01/169218501.db2.gz	SDODMIJECQVYQO-UHFFFAOYSA-N	-1	3	191.190	0.087	40	0		ACABHM
NCc1ccc(C(=O)[O-])cc1F	44250039	169222408	/nfs/dbraw/zinc/22/24/08/169222408.db2.gz	DNLOESNUVYZAPR-UHFFFAOYSA-N	-1	3	169.155	0.983	40	0		ACABHM
NCc1ccn2ncc(C(=O)[O-])c2c1	82889105	169225516	/nfs/dbraw/zinc/22/55/16/169225516.db2.gz	KALHKFPPRPBPNW-UHFFFAOYSA-N	-1	3	191.190	0.491	40	0		ACABHM
NNC(=S)c1ccccc1[O-]	104534259	169236699	/nfs/dbraw/zinc/23/66/99/169236699.db2.gz	DYMRCANNPJLUJQ-UHFFFAOYSA-N	-1	3	168.221	0.531	40	0		ACABHM
NN=c1ncc(C(F)(F)F)c[n-]1	2243249	169238212	/nfs/dbraw/zinc/23/82/12/169238212.db2.gz	FCEDZRGBKSZJOZ-UHFFFAOYSA-N	-1	3	178.117	0.781	40	0		ACABHM
NS(=O)(=O)c1cc([O-])ccc1F	95721330	169240651	/nfs/dbraw/zinc/24/06/51/169240651.db2.gz	GODJXVDZHMKEEF-UHFFFAOYSA-N	-1	3	191.183	0.179	40	0		ACABHM
N[C@@H](C(=O)[O-])[C@H](O)c1ccc(F)cc1	1615740	169241398	/nfs/dbraw/zinc/24/13/98/169241398.db2.gz	YSNNRQFRXBIYIZ-HTQZYQBOSA-N	-1	3	199.181	0.271	40	0	in-vitro	ACABHM
N[C@@H](C(=O)[O-])c1c[nH]c2ncccc12	22049272	169241688	/nfs/dbraw/zinc/24/16/88/169241688.db2.gz	JAOJSANZQPPJLZ-SSDOTTSWSA-N	-1	3	191.190	0.647	40	0	in-vitro	ACABHM
N[C@@H](C(=O)[O-])c1ccc[nH]1	59743626	169241881	/nfs/dbraw/zinc/24/18/81/169241881.db2.gz	XMDZSQGDOLXEQU-RXMQYKEDSA-N	-1	3	140.142	0.099	40	0		ACABHM
N[C@@H](C(=O)[O-])c1cccc2c1OCO2	82895245	169241910	/nfs/dbraw/zinc/24/19/10/169241910.db2.gz	QSWQFCBVUXTILZ-SSDOTTSWSA-N	-1	3	195.174	0.500	40	0		ACABHM
N[C@@H](C(=O)[O-])C1=CCCC1	1580449	169241974	/nfs/dbraw/zinc/24/19/74/169241974.db2.gz	IBKAAQVFRPAZHK-ZCFIWIBFSA-N	-1	3	141.170	0.509	40	0		ACABHM
N[C@@H](C(=O)[O-])c1ccoc1	967486	169242090	/nfs/dbraw/zinc/24/20/90/169242090.db2.gz	PGRLXLPRSSHTCN-RXMQYKEDSA-N	-1	3	141.126	0.364	40	0		ACABHM
N[C@@H](C(=O)[O-])C1SCCS1	1699830	169242215	/nfs/dbraw/zinc/24/22/15/169242215.db2.gz	MQUMNKDULYGRPJ-VKHMYHEASA-N	-1	3	179.266	0.204	40	0		ACABHM
N[C@@H](C(=O)[O-])c1ccc(Cl)nc1	39928003	169242286	/nfs/dbraw/zinc/24/22/86/169242286.db2.gz	YYXOJQXQBFEODV-ZCFIWIBFSA-N	-1	3	186.598	0.819	40	0		ACABHM
N[C@@H](C(=O)[O-])[C@@H](O)c1ccc(F)cc1	1615739	169242316	/nfs/dbraw/zinc/24/23/16/169242316.db2.gz	YSNNRQFRXBIYIZ-SFYZADRCSA-N	-1	3	199.181	0.271	40	0	in-vitro	ACABHM
N[C@@H](C(=O)[O-])c1ccncc1	4204131	169242389	/nfs/dbraw/zinc/24/23/89/169242389.db2.gz	BPTCAQMPNJVACB-ZCFIWIBFSA-N	-1	3	152.153	0.166	40	0		ACABHM
N[C@@H](CC(=O)[O-])c1ccc(CO)o1	44195968	169242768	/nfs/dbraw/zinc/24/27/68/169242768.db2.gz	FIJDZTGKISHNGJ-LURJTMIESA-N	-1	3	185.179	0.246	40	0		ACABHM
N[C@@H](CC(=O)[O-])c1cncs1	44218812	169242998	/nfs/dbraw/zinc/24/29/98/169242998.db2.gz	KQNQTOWUBAHLBK-BYPYZUCNSA-N	-1	3	172.209	0.618	40	0		ACABHM
N[C@@H](C=C(Cl)Cl)C(=O)[O-]	2584417	169243134	/nfs/dbraw/zinc/24/31/34/169243134.db2.gz	VESBKASINHSCET-REOHCLBHSA-N	-1	3	169.995	0.717	40	0		ACABHM
N[C@@H](COC1CCCCC1)C(=O)[O-]	45505136	169245856	/nfs/dbraw/zinc/24/58/56/169245856.db2.gz	VCCHBJSBZQMJEF-QMMMGPOBSA-N	-1	3	187.239	0.748	40	0		ACABHM
N[C@@H](COc1ccccc1)C(=O)[O-]	13545726	169246128	/nfs/dbraw/zinc/24/61/28/169246128.db2.gz	JQBDLDSXPJLCFK-QMMMGPOBSA-N	-1	3	181.191	0.477	40	0	in-vitro	ACABHM
N[C@@H]1Cc2cc([O-])ccc2C1=O	4416816	169259866	/nfs/dbraw/zinc/25/98/66/169259866.db2.gz	PYOMFIGHYXHKLD-MRVPVSSYSA-N	-1	3	163.176	0.458	40	0		ACABHM
N[C@H](C(=O)[O-])c1ccc[nH]1	59743623	169261754	/nfs/dbraw/zinc/26/17/54/169261754.db2.gz	XMDZSQGDOLXEQU-YFKPBYRVSA-N	-1	3	140.142	0.099	40	0		ACABHM
N[C@H](C(=O)[O-])C1=CCC=CC1	4977640	169261819	/nfs/dbraw/zinc/26/18/19/169261819.db2.gz	JBJJTCGQCRGNOL-ZETCQYMHSA-N	-1	3	153.181	0.675	40	0		ACABHM
N[C@H](C(=O)[O-])c1c[nH]c2ncccc12	22049278	169262028	/nfs/dbraw/zinc/26/20/28/169262028.db2.gz	JAOJSANZQPPJLZ-ZETCQYMHSA-N	-1	3	191.190	0.647	40	0	in-vitro	ACABHM
N[C@H](C(=O)[O-])[C@H](O)c1ccc(F)cc1	1615738	169262253	/nfs/dbraw/zinc/26/22/53/169262253.db2.gz	YSNNRQFRXBIYIZ-JGVFFNPUSA-N	-1	3	199.181	0.271	40	0	in-vitro	ACABHM
N[C@H](C(=O)[O-])c1ccc(Cl)nc1	39928002	169262339	/nfs/dbraw/zinc/26/23/39/169262339.db2.gz	YYXOJQXQBFEODV-LURJTMIESA-N	-1	3	186.598	0.819	40	0		ACABHM
N[C@H](C(=O)[O-])C1SCCS1	5426096	169262649	/nfs/dbraw/zinc/26/26/49/169262649.db2.gz	MQUMNKDULYGRPJ-GSVOUGTGSA-N	-1	3	179.266	0.204	40	0		ACABHM
N[C@H](C(=O)[O-])[C@@H](O)c1ccc(F)cc1	1615737	169262872	/nfs/dbraw/zinc/26/28/72/169262872.db2.gz	YSNNRQFRXBIYIZ-YUMQZZPRSA-N	-1	3	199.181	0.271	40	0	in-vitro	ACABHM
N[C@H](C(=O)[O-])C1=CCCC1	3590918	169262888	/nfs/dbraw/zinc/26/28/88/169262888.db2.gz	IBKAAQVFRPAZHK-LURJTMIESA-N	-1	3	141.170	0.509	40	0		ACABHM
N[C@H](CC(=O)[O-])c1cncs1	44218808	169263143	/nfs/dbraw/zinc/26/31/43/169263143.db2.gz	KQNQTOWUBAHLBK-SCSAIBSYSA-N	-1	3	172.209	0.618	40	0		ACABHM
N[C@H](CC(=O)[O-])c1ccc(CO)o1	2597514	169263253	/nfs/dbraw/zinc/26/32/53/169263253.db2.gz	FIJDZTGKISHNGJ-ZCFIWIBFSA-N	-1	3	185.179	0.246	40	0		ACABHM
N[C@H](C(=O)[O-])c1ccncc1	4202358	169263347	/nfs/dbraw/zinc/26/33/47/169263347.db2.gz	BPTCAQMPNJVACB-LURJTMIESA-N	-1	3	152.153	0.166	40	0		ACABHM
N[C@H](C(=O)[O-])c1cccc2c1OCO2	72191108	169263532	/nfs/dbraw/zinc/26/35/32/169263532.db2.gz	QSWQFCBVUXTILZ-ZETCQYMHSA-N	-1	3	195.174	0.500	40	0		ACABHM
N[C@H](C=C(Cl)Cl)C(=O)[O-]	4521352	169263663	/nfs/dbraw/zinc/26/36/63/169263663.db2.gz	VESBKASINHSCET-UWTATZPHSA-N	-1	3	169.995	0.717	40	0		ACABHM
N[C@H](C(=O)[O-])c1ccoc1	967485	169263769	/nfs/dbraw/zinc/26/37/69/169263769.db2.gz	PGRLXLPRSSHTCN-YFKPBYRVSA-N	-1	3	141.126	0.364	40	0		ACABHM
N[C@H](COc1ccccc1)C(=O)[O-]	13545728	169268469	/nfs/dbraw/zinc/26/84/69/169268469.db2.gz	JQBDLDSXPJLCFK-MRVPVSSYSA-N	-1	3	181.191	0.477	40	0	in-vitro	ACABHM
N[C@H]1Cc2cc([O-])ccc2C1=O	1712539	169279221	/nfs/dbraw/zinc/27/92/21/169279221.db2.gz	PYOMFIGHYXHKLD-QMMMGPOBSA-N	-1	3	163.176	0.458	40	0		ACABHM
Nc1c(OC2CCC2)nc[n-]c1=O	236361733	169282914	/nfs/dbraw/zinc/28/29/14/169282914.db2.gz	YECCYCZORHMXJH-UHFFFAOYSA-N	-1	3	181.195	0.283	40	0		ACABHM
Nc1c(C(F)F)nc[n-]c1=O	217640949	169283448	/nfs/dbraw/zinc/28/34/48/169283448.db2.gz	AUQOYFFNHRZQED-UHFFFAOYSA-N	-1	3	161.111	0.702	40	0		ACABHM
Nc1cc(C=O)ccc1[O-]	36225078	169285420	/nfs/dbraw/zinc/28/54/20/169285420.db2.gz	LMGGPKYAWHDOLR-UHFFFAOYSA-N	-1	3	137.138	0.787	40	0	in-vitro	ACABHM
Nc1cc2c(cc1Cl)C(=O)[N-]C2=O	93540	169289438	/nfs/dbraw/zinc/28/94/38/169289438.db2.gz	IQKKTRRHCGJXKQ-UHFFFAOYSA-N	-1	3	196.593	0.806	40	0		ACABHM
Nc1cccc2c1C(=O)C(=O)[N-]2	66338945	169297295	/nfs/dbraw/zinc/29/72/95/169297295.db2.gz	MQRCEPSCJLYNKO-UHFFFAOYSA-N	-1	3	162.148	0.404	40	0		ACABHM
Nc1cccc2c(=O)cn[n-]c12	225743779	169298028	/nfs/dbraw/zinc/29/80/28/169298028.db2.gz	UTHUWCXWBBGGIV-UHFFFAOYSA-N	-1	3	161.164	0.918	40	0		ACABHM
Nc1[nH][n-]c2cccc(=O)c1-2	39423065	169303834	/nfs/dbraw/zinc/30/38/34/169303834.db2.gz	PGBXYVFBYTUTLP-UHFFFAOYSA-N	-1	3	149.153	0.851	40	0		ACABHM
Nc1nc(C(F)F)cc(=O)[n-]1	61630018	169304400	/nfs/dbraw/zinc/30/44/00/169304400.db2.gz	YNJJQWGRRCQTPU-UHFFFAOYSA-N	-1	3	161.111	0.290	40	0		ACABHM
Nc1nc(-c2cccnc2)cc(=O)[n-]1	72417270	169304533	/nfs/dbraw/zinc/30/45/33/169304533.db2.gz	NNUASXGCHDIEJA-UHFFFAOYSA-N	-1	3	188.190	0.414	40	0		ACABHM
Nc1nc(-c2ccncc2)cc(=O)[n-]1	25651	169304572	/nfs/dbraw/zinc/30/45/72/169304572.db2.gz	IOKLRUQDALYCPZ-UHFFFAOYSA-N	-1	3	188.190	0.414	40	0		ACABHM
Nc1nc(NC2CCCC2)cc(=O)[n-]1	17316566	169305970	/nfs/dbraw/zinc/30/59/70/169305970.db2.gz	XQYIBHPUKPFWDA-UHFFFAOYSA-N	-1	3	194.238	0.707	40	0		ACABHM
Nc1nc([O-])cc(=S)[nH]1	8615481	169307277	/nfs/dbraw/zinc/30/72/77/169307277.db2.gz	DANMWFUINURCJB-UHFFFAOYSA-N	-1	3	143.171	0.053	40	0		ACABHM
Nc1nc2cccc([O-])c2[nH]c1=O	40448361	169307597	/nfs/dbraw/zinc/30/75/97/169307597.db2.gz	SJJYQFMKSQCRIY-UHFFFAOYSA-N	-1	3	177.163	0.211	40	0		ACABHM
Nc1nc(=O)c2sccc2[n-]1	44628874	169308057	/nfs/dbraw/zinc/30/80/57/169308057.db2.gz	JWPXRGTYKVODRC-UHFFFAOYSA-N	-1	3	167.193	0.567	40	0		ACABHM
Nc1nc2c(C(=O)[O-])cccc2[nH]1	45821087	169308089	/nfs/dbraw/zinc/30/80/89/169308089.db2.gz	ORQYHFUZYZIZKG-UHFFFAOYSA-N	-1	3	177.163	0.843	40	0		ACABHM
Nc1nc2cccc(C(=O)[O-])c2[nH]1	45821087	169308090	/nfs/dbraw/zinc/30/80/90/169308090.db2.gz	ORQYHFUZYZIZKG-UHFFFAOYSA-N	-1	3	177.163	0.843	40	0		ACABHM
Nc1nccc(F)c1[O-]	21981850	169309418	/nfs/dbraw/zinc/30/94/18/169309418.db2.gz	MHTIHGYFWBQASQ-UHFFFAOYSA-N	-1	3	128.106	0.509	40	0		ACABHM
O=C(NCO)c1ccc([O-])cc1	35585935	169328578	/nfs/dbraw/zinc/32/85/78/169328578.db2.gz	SUKYINQMCMORSG-UHFFFAOYSA-N	-1	3	167.164	0.072	40	0		ACABHM
O=C(Nc1nccs1)c1nc[n-]n1	5605231	169332936	/nfs/dbraw/zinc/33/29/36/169332936.db2.gz	ACIFMVMFPWEOPJ-UHFFFAOYSA-N	-1	3	195.207	0.514	40	0		ACABHM
O=C([N-]c1nc[nH]n1)c1ccco1	6221989	169333588	/nfs/dbraw/zinc/33/35/88/169333588.db2.gz	GNJFSZCYTUBPDS-UHFFFAOYSA-N	-1	3	178.151	0.650	40	0		ACABHM
O=C([O-])CCSC1=NCCN1	31924832	169338865	/nfs/dbraw/zinc/33/88/65/169338865.db2.gz	KSMUGJQFOMFNHC-UHFFFAOYSA-N	-1	3	174.225	0.154	40	0	in-vitro	ACABHM
O=C([O-])CCc1cc2c(o1)CCNC2	96509845	169339642	/nfs/dbraw/zinc/33/96/42/169339642.db2.gz	HMSWVDSOMQTBLW-UHFFFAOYSA-N	-1	3	195.218	0.943	40	0		ACABHM
O=C([O-])CNCc1ccccc1F	4670114	169340982	/nfs/dbraw/zinc/34/09/82/169340982.db2.gz	IHEGXQRJGUZMSF-UHFFFAOYSA-N	-1	3	183.182	1.000	40	0		ACABHM
O=C([O-])CNCc1cncs1	54770454	169341462	/nfs/dbraw/zinc/34/14/62/169341462.db2.gz	SGPDTHLRKTTYLH-UHFFFAOYSA-N	-1	3	172.209	0.317	40	0		ACABHM
O=C([O-])[C@@H]1CNC[C@H](F)C1	39088289	169348777	/nfs/dbraw/zinc/34/87/77/169348777.db2.gz	ABCIBAVERQIFAT-CRCLSJGQSA-N	-1	3	147.149	0.019	40	0		ACABHM
O=C([O-])[C@@H]1CNC[C@@H](F)C1	79036299	169348993	/nfs/dbraw/zinc/34/89/93/169348993.db2.gz	ABCIBAVERQIFAT-WHFBIAKZSA-N	-1	3	147.149	0.019	40	0		ACABHM
O=C([O-])[C@H]1CNC[C@@H](F)C1	39065960	169353583	/nfs/dbraw/zinc/35/35/83/169353583.db2.gz	ABCIBAVERQIFAT-UHNVWZDZSA-N	-1	3	147.149	0.019	40	0		ACABHM
O=C([O-])[C@H]1CNC[C@H](F)C1	79036295	169354085	/nfs/dbraw/zinc/35/40/85/169354085.db2.gz	ABCIBAVERQIFAT-RFZPGFLSSA-N	-1	3	147.149	0.019	40	0		ACABHM
O=C([O-])c1cc2c(o1)CCNC2	82326781	169356242	/nfs/dbraw/zinc/35/62/42/169356242.db2.gz	FBLIAQIESWJTSS-UHFFFAOYSA-N	-1	3	167.164	0.624	40	0		ACABHM
O=C([O-])c1ccc(CNCCO)cc1	10473834	169357629	/nfs/dbraw/zinc/35/76/29/169357629.db2.gz	TVRUEJGLPHUYKB-UHFFFAOYSA-N	-1	3	195.218	0.467	40	0		ACABHM
O=C([O-])c1cnc2c(c1)CNCC2	82397918	169359444	/nfs/dbraw/zinc/35/94/44/169359444.db2.gz	KQYYVBTZRZFHSW-UHFFFAOYSA-N	-1	3	178.191	0.426	40	0		ACABHM
O=C([O-])c1conc1[C@@H]1CCCN1	72208418	169360432	/nfs/dbraw/zinc/36/04/32/169360432.db2.gz	GHLOQFAFULVDQH-LURJTMIESA-N	-1	3	182.179	0.797	40	0		ACABHM
O=C([O-])c1conc1[C@H]1CCCN1	72208419	169360769	/nfs/dbraw/zinc/36/07/69/169360769.db2.gz	GHLOQFAFULVDQH-ZCFIWIBFSA-N	-1	3	182.179	0.797	40	0		ACABHM
O=C(c1cn[n-]c1)n1cccn1	72209721	169364094	/nfs/dbraw/zinc/36/40/94/169364094.db2.gz	CNANKLASRPTSSA-UHFFFAOYSA-N	-1	3	162.152	0.295	40	0		ACABHM
[O-]c1cc(=S)[nH]c(=S)[nH]1	5413072	169368759	/nfs/dbraw/zinc/36/87/59/169368759.db2.gz	QKELQLDEOHJSHB-UHFFFAOYSA-N	-1	3	160.223	0.531	40	0		ACABHM
O=c1cc[nH]c(=S)[n-]1	5413164	169370016	/nfs/dbraw/zinc/37/00/16/169370016.db2.gz	WVEPMFMDHQBYNO-UHFFFAOYSA-N	-1	3	128.156	0.273	40	0		ACABHM
[O-]c1ccc2[nH][nH]cc1-2	38701049	169376624	/nfs/dbraw/zinc/37/66/24/169376624.db2.gz	FBAMWFMIJZIVKS-UHFFFAOYSA-N	-1	3	122.127	0.539	40	0	in-vitro	ACABHM
O=C1CN(c2ccc(F)cc2)C(=O)[N-]1	5674271	169376925	/nfs/dbraw/zinc/37/69/25/169376925.db2.gz	NRVKTZGNDCCPSV-UHFFFAOYSA-N	-1	3	194.165	0.882	40	0		ACABHM
[O-]c1csc(N2CCCC2)n1	5375234	169379645	/nfs/dbraw/zinc/37/96/45/169379645.db2.gz	VCGSSAGNGZCUPJ-UHFFFAOYSA-N	-1	3	170.237	0.712	40	0		ACABHM
O=C1Cc2cccc([O-])c2N1	66338874	169383702	/nfs/dbraw/zinc/38/37/02/169383702.db2.gz	JHVZKSRFHWHETG-UHFFFAOYSA-N	-1	3	149.149	0.887	40	0		ACABHM
O=C1Cc2ccc([O-])cc2O1	39136340	169383757	/nfs/dbraw/zinc/38/37/57/169383757.db2.gz	TYKJBKYXUNXYFS-UHFFFAOYSA-N	-1	3	150.133	0.854	40	0	biogenic	ACABHM
O=C1Cc2c([O-])cccc2O1	39136339	169384094	/nfs/dbraw/zinc/38/40/94/169384094.db2.gz	ACOGZBZRKJIOGL-UHFFFAOYSA-N	-1	3	150.133	0.854	40	0		ACABHM
O=C1[N-]/C(=C/c2ccccc2)OC1=O	1752443	169384201	/nfs/dbraw/zinc/38/42/01/169384201.db2.gz	XOBNTJDSZFNXMG-VURMDHGXSA-N	-1	3	189.170	0.658	40	0		ACABHM
O=C1NCCc2cccc([O-])c21	42689741	169387719	/nfs/dbraw/zinc/38/77/19/169387719.db2.gz	GXVQMSXDTPRITK-UHFFFAOYSA-N	-1	3	163.176	0.678	40	0	in-vitro	ACABHM
O=C1[N-]c2cnccc2C1=O	39326055	169390012	/nfs/dbraw/zinc/39/00/12/169390012.db2.gz	MMVRCGUXSOLNRX-UHFFFAOYSA-N	-1	3	148.121	0.216	40	0		ACABHM
O=C1[N-]c2cccnc2C1=O	39051365	169390208	/nfs/dbraw/zinc/39/02/08/169390208.db2.gz	FVYFYUSRNVYACL-UHFFFAOYSA-N	-1	3	148.121	0.216	40	0	in-vitro	ACABHM
O=C1[N-]c2ccc3n[nH]cc3c2C1=O	5478755	169390325	/nfs/dbraw/zinc/39/03/25/169390325.db2.gz	UMGWLVKMHWAVJS-UHFFFAOYSA-N	-1	3	187.158	0.698	40	0		ACABHM
O=Cc1c([O-])ccc2c1OCCO2	36448248	169402516	/nfs/dbraw/zinc/40/25/16/169402516.db2.gz	UKSCFPMGORNPMF-UHFFFAOYSA-N	-1	3	180.159	0.976	40	0		ACABHM
O=C1[N-]C(=O)[C@H](Cc2ccco2)N1	1747087	171002091	/nfs/dbraw/zinc/00/20/91/171002091.db2.gz	QQJIYYYTWUDJTM-LURJTMIESA-N	-1	3	180.163	0.030	40	0		ACABHM
O=C1[N-]C(=O)[C@@H](Cc2ccco2)N1	2042205	171003976	/nfs/dbraw/zinc/00/39/76/171003976.db2.gz	QQJIYYYTWUDJTM-ZCFIWIBFSA-N	-1	3	180.163	0.030	40	0		ACABHM
O=C1[N-]C(=O)[C@@H](C2CCCC2)N1	2042566	171004022	/nfs/dbraw/zinc/00/40/22/171004022.db2.gz	OLDBTMQAAPCHCX-ZCFIWIBFSA-N	-1	3	168.196	0.385	40	0		ACABHM
NC(=O)c1cc(Cl)[n-]c(=O)c1	2525011	171006272	/nfs/dbraw/zinc/00/62/72/171006272.db2.gz	WVGAIBCNLHQTSH-UHFFFAOYSA-N	-1	3	172.571	0.540	40	0		ACABHM
O=C1[N-]C(=O)[C@@H](c2cccc(F)c2)N1	4945755	171015005	/nfs/dbraw/zinc/01/50/05/171015005.db2.gz	TWBWZNDMRYTCAD-SSDOTTSWSA-N	-1	3	194.165	0.706	40	0		ACABHM
O=c1[n-]oc2ncccc12	5636149	171017462	/nfs/dbraw/zinc/01/74/62/171017462.db2.gz	VHMSVJIBCHFSKU-UHFFFAOYSA-N	-1	3	136.110	0.928	40	0		ACABHM
O=C1[N-]C(=O)[C@@H](c2cccs2)N1	5770629	171018055	/nfs/dbraw/zinc/01/80/55/171018055.db2.gz	XQZQMAOUAIJWOX-RXMQYKEDSA-N	-1	3	182.204	0.629	40	0		ACABHM
C[C@@H]1C[N-]C(=S)O1	5763781	171018430	/nfs/dbraw/zinc/01/84/30/171018430.db2.gz	MFXKJBZEEFHOQH-GSVOUGTGSA-N	-1	3	117.173	0.280	40	0		ACABHM
CN1CCC[C@@H](OCC(=O)[O-])C1	8216017	171021521	/nfs/dbraw/zinc/02/15/21/171021521.db2.gz	MAYLSTDSVPBFHK-SSDOTTSWSA-N	-1	3	173.212	0.182	40	0		ACABHM
S=c1ccnc2[n-]cnn12	16546101	171030164	/nfs/dbraw/zinc/03/01/64/171030164.db2.gz	KYLIBWWDVNDRRK-UHFFFAOYSA-N	-1	3	152.182	0.413	40	0		ACABHM
CC(=O)Nc1c(C)nc[n-]c1=O	17003045	171031119	/nfs/dbraw/zinc/03/11/19/171031119.db2.gz	DUZGNGQABFBAHP-UHFFFAOYSA-N	-1	3	167.168	0.037	40	0		ACABHM
O=c1nc2[nH]c(=S)[nH]c2c[n-]1	17002536	171031461	/nfs/dbraw/zinc/03/14/61/171031461.db2.gz	DZZLCZMLEUOGER-UHFFFAOYSA-N	-1	3	168.181	0.309	40	0		ACABHM
O=c1nc2[nH]ccc2c[n-]1	18554479	171033094	/nfs/dbraw/zinc/03/30/94/171033094.db2.gz	MXQACMJEKYMFOM-UHFFFAOYSA-N	-1	3	135.126	0.251	40	0	in-vitro	ACABHM
O=c1[n-]ncc2nccnc12	24601200	171044279	/nfs/dbraw/zinc/04/42/79/171044279.db2.gz	PMAXBQOLIUDQFF-UHFFFAOYSA-N	-1	3	148.125	0.125	40	0		ACABHM
CN(C)CCOC(=S)[S-]	31923268	171049292	/nfs/dbraw/zinc/04/92/92/171049292.db2.gz	TUPIVDPSAJVWKD-UHFFFAOYSA-N	-1	3	165.283	0.779	40	0		ACABHM
NC(=O)c1cc(Cl)cc2nn[n-]c12	73633850	171066385	/nfs/dbraw/zinc/06/63/85/171066385.db2.gz	SOMHJJBXBUHPCX-UHFFFAOYSA-N	-1	3	196.597	0.710	40	0		ACABHM
NC(=O)c1cc(Cl)cc2[n-]nnc12	73633850	171066388	/nfs/dbraw/zinc/06/63/88/171066388.db2.gz	SOMHJJBXBUHPCX-UHFFFAOYSA-N	-1	3	196.597	0.710	40	0		ACABHM
NC(=O)c1cc(Cl)cc2n[n-]nc12	73633850	171066389	/nfs/dbraw/zinc/06/63/89/171066389.db2.gz	SOMHJJBXBUHPCX-UHFFFAOYSA-N	-1	3	196.597	0.710	40	0		ACABHM
O=C([O-])[C@]1(F)CCCNC1	39065962	171072482	/nfs/dbraw/zinc/07/24/82/171072482.db2.gz	KSIRIZKXXISPRE-LURJTMIESA-N	-1	3	147.149	0.163	40	0		ACABHM
O=C([O-])[C@@]1(F)CCCNC1	39065954	171072532	/nfs/dbraw/zinc/07/25/32/171072532.db2.gz	KSIRIZKXXISPRE-ZCFIWIBFSA-N	-1	3	147.149	0.163	40	0		ACABHM
COc1ccc2c(=O)cn[n-]c2c1	45166746	171092584	/nfs/dbraw/zinc/09/25/84/171092584.db2.gz	FUFVKEWWUMEGRO-UHFFFAOYSA-N	-1	3	176.175	0.932	40	0		ACABHM
COc1ccc([O-])c(C(C)=O)n1	66327877	171105035	/nfs/dbraw/zinc/10/50/35/171105035.db2.gz	WZXMHLFLZSKEGK-UHFFFAOYSA-N	-1	3	167.164	0.998	40	0		ACABHM
CN(C)[C@@H](C(=O)[O-])c1ccncc1	70453176	171105720	/nfs/dbraw/zinc/10/57/20/171105720.db2.gz	IARSHNWRCPTAHF-MRVPVSSYSA-N	-1	3	180.207	0.769	40	0		ACABHM
NC(=S)c1ccnc(=S)[n-]1	72206910	171110055	/nfs/dbraw/zinc/11/00/55/171110055.db2.gz	AEYHYVJAAXWDDJ-UHFFFAOYSA-N	-1	3	171.250	0.773	40	0		ACABHM
OCCSc1nnc(Cl)[n-]1	85343304	171131649	/nfs/dbraw/zinc/13/16/49/171131649.db2.gz	NNJMNSCFJGZMID-UHFFFAOYSA-N	-1	3	179.632	0.543	40	0		ACABHM
OCCSc1n[n-]c(Cl)n1	85343304	171131652	/nfs/dbraw/zinc/13/16/52/171131652.db2.gz	NNJMNSCFJGZMID-UHFFFAOYSA-N	-1	3	179.632	0.543	40	0		ACABHM
OCCSc1nc(Cl)n[n-]1	85343304	171131653	/nfs/dbraw/zinc/13/16/53/171131653.db2.gz	NNJMNSCFJGZMID-UHFFFAOYSA-N	-1	3	179.632	0.543	40	0		ACABHM
CCCc1ncc(CCOC)c(=O)[n-]1	85396374	171132339	/nfs/dbraw/zinc/13/23/39/171132339.db2.gz	QOWVSMQHGSJBEG-UHFFFAOYSA-N	-1	3	196.250	0.911	40	0		ACABHM
O=c1ccc(F)n[n-]1	91252468	171134619	/nfs/dbraw/zinc/13/46/19/171134619.db2.gz	HBXHZKJSJOZGDW-UHFFFAOYSA-N	-1	3	114.079	0.321	40	0		ACABHM
O=C1C=C(C(F)(F)F)C(=O)[N-]1	96509645	171141813	/nfs/dbraw/zinc/14/18/13/171141813.db2.gz	PPEDISKVZOUUOY-UHFFFAOYSA-N	-1	3	165.070	0.132	40	0		ACABHM
O=C1C[C@@](O)(C(F)(F)F)C(=O)[N-]1	96509643	171142012	/nfs/dbraw/zinc/14/20/12/171142012.db2.gz	UHKFFBOLWWTCNP-BYPYZUCNSA-N	-1	3	183.085	0.167	40	0		ACABHM
O=C1C[C@](O)(C(F)(F)F)C(=O)[N-]1	96509644	171142127	/nfs/dbraw/zinc/14/21/27/171142127.db2.gz	UHKFFBOLWWTCNP-SCSAIBSYSA-N	-1	3	183.085	0.167	40	0		ACABHM
O=C1[N-]C(=O)[C@H](c2ccco2)N1	100394513	171145102	/nfs/dbraw/zinc/14/51/02/171145102.db2.gz	FRUPUSOXGOBUQA-YFKPBYRVSA-N	-1	3	166.136	0.160	40	0		ACABHM
O=c1c2c([n-]n1CC1CC1)CNCC2	110751850	171153767	/nfs/dbraw/zinc/15/37/67/171153767.db2.gz	KCUQRZFJZBVOFM-UHFFFAOYSA-N	-1	3	193.250	0.644	40	0		ACABHM
Nc1ccc2[n-]ncc(=O)c2c1	144061508	171159544	/nfs/dbraw/zinc/15/95/44/171159544.db2.gz	OBRLCWKNRMVRQQ-UHFFFAOYSA-N	-1	3	161.164	0.505	40	0		ACABHM
CCO/C=C/C(=O)[N-]C(=O)OCC	1683766	171163155	/nfs/dbraw/zinc/16/31/55/171163155.db2.gz	IHMRIFRCXHQWKY-AATRIKPKSA-N	-1	3	187.195	0.809	40	0		ACABHM
CCO/C=C\C(=O)[N-]C(=O)OCC	5063764	171164490	/nfs/dbraw/zinc/16/44/90/171164490.db2.gz	IHMRIFRCXHQWKY-WAYWQWQTSA-N	-1	3	187.195	0.809	40	0		ACABHM
CN1CCCC[C@H]1COCC(=O)[O-]	20440783	171171363	/nfs/dbraw/zinc/17/13/63/171171363.db2.gz	SDRRESHOLYVGFP-QMMMGPOBSA-N	-1	3	187.239	0.572	40	0		ACABHM
CN1CCCC[C@@H]1COCC(=O)[O-]	20440779	171171461	/nfs/dbraw/zinc/17/14/61/171171461.db2.gz	SDRRESHOLYVGFP-MRVPVSSYSA-N	-1	3	187.239	0.572	40	0		ACABHM
O=C([O-])Cc1cc2c(o1)CCNC2	214257933	171180052	/nfs/dbraw/zinc/18/00/52/171180052.db2.gz	GCUGIWXZEKJPSU-UHFFFAOYSA-N	-1	3	181.191	0.552	40	0		ACABHM
O=c1cc(C(F)F)[nH]c(=O)[n-]1	217587755	171181348	/nfs/dbraw/zinc/18/13/48/171181348.db2.gz	JUGVZFBXORDQBK-UHFFFAOYSA-N	-1	3	162.095	0.001	40	0		ACABHM
NC(=O)c1cc(Cl)c2[n-]nnc2c1	73633867	171186409	/nfs/dbraw/zinc/18/64/09/171186409.db2.gz	PMVMOMCNMOJACD-UHFFFAOYSA-N	-1	3	196.597	0.710	40	0		ACABHM
NC(=O)c1cc(Cl)c2nn[n-]c2c1	73633867	171186410	/nfs/dbraw/zinc/18/64/10/171186410.db2.gz	PMVMOMCNMOJACD-UHFFFAOYSA-N	-1	3	196.597	0.710	40	0		ACABHM
NC(=O)c1cc(Cl)c2n[n-]nc2c1	73633867	171186412	/nfs/dbraw/zinc/18/64/12/171186412.db2.gz	PMVMOMCNMOJACD-UHFFFAOYSA-N	-1	3	196.597	0.710	40	0		ACABHM
[O-]n1cc(Br)cn1	36404221	171192946	/nfs/dbraw/zinc/19/29/46/171192946.db2.gz	DEYOPKJFCGBDHY-UHFFFAOYSA-N	-1	3	162.974	0.883	40	0		ACABHM
OCCCSc1nnc(Cl)[n-]1	95116242	171197889	/nfs/dbraw/zinc/19/78/89/171197889.db2.gz	PWXRRUBZNGEUEK-UHFFFAOYSA-N	-1	3	193.659	0.933	40	0		ACABHM
OCCCSc1n[n-]c(Cl)n1	95116242	171197891	/nfs/dbraw/zinc/19/78/91/171197891.db2.gz	PWXRRUBZNGEUEK-UHFFFAOYSA-N	-1	3	193.659	0.933	40	0		ACABHM
OCCCSc1nc(Cl)n[n-]1	95116242	171197894	/nfs/dbraw/zinc/19/78/94/171197894.db2.gz	PWXRRUBZNGEUEK-UHFFFAOYSA-N	-1	3	193.659	0.933	40	0		ACABHM
O=c1[n-]c(=S)[nH]c2c1CNCC2	67175932	171199620	/nfs/dbraw/zinc/19/96/20/171199620.db2.gz	LJZJIMRIOGODSV-UHFFFAOYSA-N	-1	3	183.236	0.490	40	0		ACABHM
O=c1ccc2c(O)[n-][nH]c-2c1	14985831	171202323	/nfs/dbraw/zinc/20/23/23/171202323.db2.gz	UDSSAQIYPDEPMM-UHFFFAOYSA-N	-1	3	150.137	0.562	40	0	in-vitro	ACABHM
O=C([O-])c1ccc2c(n1)CCNC2	40433810	171217576	/nfs/dbraw/zinc/21/75/76/171217576.db2.gz	ZRKPKRAJCNHPHO-UHFFFAOYSA-N	-1	3	178.191	0.426	40	0	in-vitro	ACABHM
Cc1ncc(CN[C@@H](C)C(=O)[O-])cn1	218750056	344415716	/nfs/dbraw/zinc/41/57/16/344415716.db2.gz	VMWAJWVCAFVBQA-LURJTMIESA-N	-1	3	195.222	0.348	40	0		ACABHM
CCc1ncc(CNCC(=O)[O-])cn1	218749522	344415735	/nfs/dbraw/zinc/41/57/35/344415735.db2.gz	FULFWEKBEHSHGW-UHFFFAOYSA-N	-1	3	195.222	0.213	40	0		ACABHM
O=Cc1nnc2[n-]cnc(Cl)c1-2	238526302	344810970	/nfs/dbraw/zinc/81/09/70/344810970.db2.gz	POGQFWRXIHZDJI-UHFFFAOYSA-N	-1	3	182.570	0.819	40	0		ACABHM
Nc1nc2c(c(=O)[n-]1)C[C@@H](C1CC1)N2	256053306	344938963	/nfs/dbraw/zinc/93/89/63/344938963.db2.gz	QXMBJAVVEAPQSE-LURJTMIESA-N	-1	3	192.222	0.511	40	0		ACABHM
Cc1nc(C)c2c([O-])[nH]nc(O)c1-2	367524	342935244	/nfs/dbraw/zinc/93/52/44/342935244.db2.gz	HXSKFERRZBDPLK-UHFFFAOYSA-N	-1	3	179.179	0.161	40	0		ACABHM
CCCC(=O)[N-]c1nnnn1CCC	569477	342941210	/nfs/dbraw/zinc/94/12/10/342941210.db2.gz	IWYGHYJEMLQYGE-UHFFFAOYSA-N	-1	3	197.242	0.822	40	0		ACABHM
Cc1nc2c(=O)[nH]c(=S)[n-]c2[nH]1	1595900	342950383	/nfs/dbraw/zinc/95/03/83/342950383.db2.gz	ICGMMQGRQXARHG-UHFFFAOYSA-N	-1	3	182.208	0.617	40	0		ACABHM
CC[C@]1(C)C(=O)[N-]C(=O)N1C(C)=O	1678993	342957630	/nfs/dbraw/zinc/95/76/30/342957630.db2.gz	TUPNGYUJARITCA-MRVPVSSYSA-N	-1	3	184.195	0.253	40	0		ACABHM
CN(C)/C=C/C(=O)[O-]	1732818	342963111	/nfs/dbraw/zinc/96/31/11/342963111.db2.gz	NKNBYFBSHOGEKE-ONEGZZNKSA-N	-1	3	115.132	0.146	40	0		ACABHM
CC(C)[C@@H]1COC(=S)[N-]1	2510148	342973410	/nfs/dbraw/zinc/97/34/10/342973410.db2.gz	CIRDXQWBLPPFPN-YFKPBYRVSA-N	-1	3	145.227	0.916	40	0		ACABHM
Cc1cc(=S)[n-]n2cnnc12	5541605	343004753	/nfs/dbraw/zinc/00/47/53/343004753.db2.gz	ZVVYSRBCWWTVML-UHFFFAOYSA-N	-1	3	166.209	0.721	40	0		ACABHM
C[N-]C(=S)ON1CCCCC1	5566433	343005098	/nfs/dbraw/zinc/00/50/98/343005098.db2.gz	NZFRYIJIFINMLX-UHFFFAOYSA-N	-1	3	174.269	0.908	40	0		ACABHM
CC1=CNc2nonc2[N-]C1=O	5730832	343007109	/nfs/dbraw/zinc/00/71/09/343007109.db2.gz	XVIDEBAPXBKWSM-UHFFFAOYSA-N	-1	3	166.140	0.337	40	0		ACABHM
CC1(C)C[N-]C(=S)O1	5762377	343008090	/nfs/dbraw/zinc/00/80/90/343008090.db2.gz	KQFUFUCGYCUHEV-UHFFFAOYSA-N	-1	3	131.200	0.670	40	0		ACABHM
CC[C@@H]1COC(=S)[N-]1	5923385	343009732	/nfs/dbraw/zinc/00/97/32/343009732.db2.gz	IUQNMFMYZBLMEV-SCSAIBSYSA-N	-1	3	131.200	0.670	40	0		ACABHM
CC1=CC(=O)[N-]c2nonc2N1	5956989	343010462	/nfs/dbraw/zinc/01/04/62/343010462.db2.gz	GSNOOOLELCUXTQ-UHFFFAOYSA-N	-1	3	166.140	0.987	40	0		ACABHM
CC[C@H]1COC(=S)[N-]1	5954460	343010478	/nfs/dbraw/zinc/01/04/78/343010478.db2.gz	IUQNMFMYZBLMEV-BYPYZUCNSA-N	-1	3	131.200	0.670	40	0		ACABHM
[NH3+][C@@H](Cc1ccc(F)c([O-])c1)C(=O)[O-]	6525102	343015174	/nfs/dbraw/zinc/01/51/74/343015174.db2.gz	MJDXVMZMAJGVLY-ZETCQYMHSA-N	-1	3	199.181	0.486	40	0		ACABHM
Cc1[n-]c(=O)nc2ccc(O)cc12	6493707	343015235	/nfs/dbraw/zinc/01/52/35/343015235.db2.gz	BSYBFHUHAVEHHE-UHFFFAOYSA-N	-1	3	176.175	0.937	40	0		ACABHM
CN1CCC[C@H](OCC(=O)[O-])C1	8216012	343017807	/nfs/dbraw/zinc/01/78/07/343017807.db2.gz	MAYLSTDSVPBFHK-ZETCQYMHSA-N	-1	3	173.212	0.182	40	0		ACABHM
Cc1nc(N(C)C)[n-]c(=O)c1C	8576395	343018638	/nfs/dbraw/zinc/01/86/38/343018638.db2.gz	MUEHLDAHWSCFAG-UHFFFAOYSA-N	-1	3	167.212	0.453	40	0	in-vitro	ACABHM
Cc1cc(=O)[n-]c(N(C)C)n1	8468584	343018665	/nfs/dbraw/zinc/01/86/65/343018665.db2.gz	KREIGOYUONNOJE-UHFFFAOYSA-N	-1	3	153.185	0.144	40	0		ACABHM
CCc1nc2c(=O)[n-]cnc2o1	8628527	343019112	/nfs/dbraw/zinc/01/91/12/343019112.db2.gz	QJKCOMNKPMKLCL-UHFFFAOYSA-N	-1	3	165.152	0.474	40	0		ACABHM
Cc1nc2[nH]c(C)nc2c(=O)[n-]1	8581288	343019126	/nfs/dbraw/zinc/01/91/26/343019126.db2.gz	BXUQSUDRIOVPQD-UHFFFAOYSA-N	-1	3	164.168	0.263	40	0		ACABHM
CCn1c(=S)[nH]c2c(=O)[n-]cnc21	8783124	343021361	/nfs/dbraw/zinc/02/13/61/343021361.db2.gz	QRYRYCNAVUBRCN-UHFFFAOYSA-N	-1	3	196.235	0.428	40	0		ACABHM
Cc1ncncc1[O-]	14982946	343040714	/nfs/dbraw/zinc/04/07/14/343040714.db2.gz	WPXHBJUNZGWFJD-UHFFFAOYSA-N	-1	3	110.116	0.491	40	0		ACABHM
[O-]c1ccc2ncnn2c1	18555700	343048851	/nfs/dbraw/zinc/04/88/51/343048851.db2.gz	BKACGNZMGNZVIM-UHFFFAOYSA-N	-1	3	135.126	0.435	40	0		ACABHM
Cc1n[n-]c(=S)[nH]c1=O	16039605	343043148	/nfs/dbraw/zinc/04/31/48/343043148.db2.gz	XDWRDBJEIRLTFD-UWTATZPHSA-N	-1	3	143.171	0.242	40	0		ACABHM
CCc1n[n-]c(=S)[nH]c1=O	16887340	343044717	/nfs/dbraw/zinc/04/47/17/343044717.db2.gz	NBZOSCCFHLYVDE-UHFFFAOYSA-N	-1	3	157.198	0.802	40	0		ACABHM
Cc1cc(=O)n2[n-]c(N)cc2n1	16939752	343045232	/nfs/dbraw/zinc/04/52/32/343045232.db2.gz	LJLVVSKRGQBAIN-UHFFFAOYSA-N	-1	3	164.168	0.602	40	0		ACABHM
Cc1[n-]n2c(=O)ncnc2c1Cl	17003086	343045452	/nfs/dbraw/zinc/04/54/52/343045452.db2.gz	ODGMVZCTBOALGK-UHFFFAOYSA-N	-1	3	184.586	0.792	40	0		ACABHM
Cc1[n-]c(=O)nc2c1CCO2	17020701	343045466	/nfs/dbraw/zinc/04/54/66/343045466.db2.gz	UNIQPWFUNVBNHC-UHFFFAOYSA-N	-1	3	152.153	0.013	40	0		ACABHM
CC[C@H](C)c1c(N)nc(N)[n-]c1=O	17039667	343045510	/nfs/dbraw/zinc/04/55/10/343045510.db2.gz	UYJMOBXSLDCXBL-BYPYZUCNSA-N	-1	3	182.227	0.448	40	0		ACABHM
Cc1c(CO)[nH]c(=S)[n-]c1=O	16978416	343045646	/nfs/dbraw/zinc/04/56/46/343045646.db2.gz	RNUYIILNINUSPP-UHFFFAOYSA-N	-1	3	172.209	0.233	40	0		ACABHM
CCCCOC(=O)c1cnc[n-]c1=O	17042128	343045666	/nfs/dbraw/zinc/04/56/66/343045666.db2.gz	BYGNCSABQMXWBF-UHFFFAOYSA-N	-1	3	196.206	0.727	40	0		ACABHM
Cc1nc(CF)cc(=O)[n-]1	17289394	343046435	/nfs/dbraw/zinc/04/64/35/343046435.db2.gz	BFOODGFSIMOOBW-UHFFFAOYSA-N	-1	3	142.133	0.548	40	0		ACABHM
CCCCn1cnc2c(=O)[n-]cnc21	18153755	343047933	/nfs/dbraw/zinc/04/79/33/343047933.db2.gz	PYQRTVFFAKSPAO-UHFFFAOYSA-N	-1	3	192.222	0.920	40	0		ACABHM
Cc1nc2nc[n-]c(=O)c2nc1C	18031420	343047994	/nfs/dbraw/zinc/04/79/94/343047994.db2.gz	YZZHLQUXFAOLAA-UHFFFAOYSA-N	-1	3	176.179	0.742	40	0		ACABHM
C[C@H](F)c1cc(=O)[n-]cn1	19615728	343057420	/nfs/dbraw/zinc/05/74/20/343057420.db2.gz	JDOIUIUOQJNADX-BYPYZUCNSA-N	-1	3	142.133	0.800	40	0		ACABHM
Cc1nccc(C=O)c1[O-]	20443391	343073617	/nfs/dbraw/zinc/07/36/17/343073617.db2.gz	DVFATWQSLSDUTH-UHFFFAOYSA-N	-1	3	137.138	0.908	40	0		ACABHM
Cc1cnc(N)c([O-])c1F	21981848	343076755	/nfs/dbraw/zinc/07/67/55/343076755.db2.gz	HGWDBYSJCQGLEB-UHFFFAOYSA-N	-1	3	142.133	0.817	40	0		ACABHM
CCC(CC)[C@@H]1NC(=O)[N-]C1=O	22065701	343078137	/nfs/dbraw/zinc/07/81/37/343078137.db2.gz	VZJBLSZIXFZMPD-LURJTMIESA-N	-1	3	170.212	0.631	40	0	in-vitro	ACABHM
CCC(CC)[C@H]1NC(=O)[N-]C1=O	22065704	343078187	/nfs/dbraw/zinc/07/81/87/343078187.db2.gz	VZJBLSZIXFZMPD-ZCFIWIBFSA-N	-1	3	170.212	0.631	40	0	in-vitro	ACABHM
CCc1cnc(C)[n-]c1=O	22115018	343078658	/nfs/dbraw/zinc/07/86/58/343078658.db2.gz	WCNJJKNTPOYTQD-UHFFFAOYSA-N	-1	3	138.170	0.641	40	0		ACABHM
Cc1nc2nccnc2c(=O)[n-]1	26466228	343088432	/nfs/dbraw/zinc/08/84/32/343088432.db2.gz	POBQDCSDWWGADK-UHFFFAOYSA-N	-1	3	162.152	0.434	40	0		ACABHM
C[C@H]1CN(C(=S)[S-])[C@H](C)CN1	31302420	343093271	/nfs/dbraw/zinc/09/32/71/343093271.db2.gz	WZGAXFZTASRQJD-NTSWFWBYSA-N	-1	3	190.337	0.883	40	0		ACABHM
C[C@H]1CNCCN1C(=S)[S-]	31302418	343093480	/nfs/dbraw/zinc/09/34/80/343093480.db2.gz	HLYCTXRRGDDBOW-YFKPBYRVSA-N	-1	3	176.310	0.495	40	0		ACABHM
C[C@H]1CN(C(=S)[S-])[C@@H](C)CN1	31624001	343093834	/nfs/dbraw/zinc/09/38/34/343093834.db2.gz	WZGAXFZTASRQJD-WDSKDSINSA-N	-1	3	190.337	0.883	40	0		ACABHM
C[C@H]1CN[C@H](C)CN1C(=S)[S-]	31623999	343093870	/nfs/dbraw/zinc/09/38/70/343093870.db2.gz	WZGAXFZTASRQJD-RITPCOANSA-N	-1	3	190.337	0.883	40	0		ACABHM
C[C@H]1[C@@H](C)NCCN1C(=S)[S-]	33371586	343104623	/nfs/dbraw/zinc/10/46/23/343104623.db2.gz	MLENYZFKVAWVNB-RITPCOANSA-N	-1	3	190.337	0.883	40	0		ACABHM
C[C@H]1NCCN(C(=S)[S-])[C@@H]1C	33371585	343104759	/nfs/dbraw/zinc/10/47/59/343104759.db2.gz	MLENYZFKVAWVNB-PHDIDXHHSA-N	-1	3	190.337	0.883	40	0		ACABHM
CCC(=O)Nc1nnc(SC)[n-]1	34091670	343110297	/nfs/dbraw/zinc/11/02/97/343110297.db2.gz	PDLRWQHEDKKVLM-UHFFFAOYSA-N	-1	3	186.240	0.875	40	0		ACABHM
CCC(=O)Nc1nc(SC)n[n-]1	34091670	343110298	/nfs/dbraw/zinc/11/02/98/343110298.db2.gz	PDLRWQHEDKKVLM-UHFFFAOYSA-N	-1	3	186.240	0.875	40	0		ACABHM
CCC(=O)Nc1n[n-]c(SC)n1	34091670	343110299	/nfs/dbraw/zinc/11/02/99/343110299.db2.gz	PDLRWQHEDKKVLM-UHFFFAOYSA-N	-1	3	186.240	0.875	40	0		ACABHM
Cc1nc(C2CC2)cc(=O)[n-]1	34131467	343111761	/nfs/dbraw/zinc/11/17/61/343111761.db2.gz	YWUKTCXFPCHIBZ-UHFFFAOYSA-N	-1	3	150.181	0.956	40	0		ACABHM
CCOC(=O)c1c(CC)[n-][nH]c1=O	34618548	343123840	/nfs/dbraw/zinc/12/38/40/343123840.db2.gz	RGVHOSRLNZCYSV-UHFFFAOYSA-N	-1	3	184.195	0.854	40	0		ACABHM
CN(CCC(=O)[O-])Cc1ccncc1	35207629	343130174	/nfs/dbraw/zinc/13/01/74/343130174.db2.gz	UNVITKXYWWBWJQ-UHFFFAOYSA-N	-1	3	194.234	0.988	40	0		ACABHM
C[C@H](Nc1ccncc1)C(=O)[O-]	35407240	343132550	/nfs/dbraw/zinc/13/25/50/343132550.db2.gz	SAAQPSNNIOGFSQ-LURJTMIESA-N	-1	3	166.180	0.967	40	0		ACABHM
C[C@](C(=O)[O-])(C1CC1)N1CCOCC1	37358888	343166278	/nfs/dbraw/zinc/16/62/78/343166278.db2.gz	ROSDTZUMKRXTSP-SNVBAGLBSA-N	-1	3	199.250	0.572	40	0		ACABHM
Cc1cc(Cl)nc(=NN)[n-]1	37737493	343177409	/nfs/dbraw/zinc/17/74/09/343177409.db2.gz	IIYWGEDBWWDWFH-UHFFFAOYSA-N	-1	3	158.592	0.724	40	0		ACABHM
CCc1ncc(C)c(=O)[n-]1	39052363	343194143	/nfs/dbraw/zinc/19/41/43/343194143.db2.gz	VPLWQGMFSSWEIA-UHFFFAOYSA-N	-1	3	138.170	0.641	40	0		ACABHM
Cc1nc(N)c([O-])c(Cl)n1	39125576	343202644	/nfs/dbraw/zinc/20/26/44/343202644.db2.gz	MGVGKXLLAPRYCC-UHFFFAOYSA-N	-1	3	159.576	0.726	40	0		ACABHM
Cc1nc2no[n-]c-2n1	40175438	343215651	/nfs/dbraw/zinc/21/56/51/343215651.db2.gz	ULULJCANYCFWEI-UHFFFAOYSA-N	-1	3	124.103	0.254	40	0		ACABHM
Cc1nc2nonc2[n-]1	40175438	343215654	/nfs/dbraw/zinc/21/56/54/343215654.db2.gz	ULULJCANYCFWEI-UHFFFAOYSA-N	-1	3	124.103	0.254	40	0		ACABHM
Cc1cnc(N)c(C(=O)[O-])c1C	40448620	343218608	/nfs/dbraw/zinc/21/86/08/343218608.db2.gz	ZBMDLPDLKBEVRS-UHFFFAOYSA-N	-1	3	166.180	0.979	40	0		ACABHM
CC(C)Oc1nc[n-]c(=O)c1N	40795847	343223285	/nfs/dbraw/zinc/22/32/85/343223285.db2.gz	ZNFJQEPKHUMSCN-UHFFFAOYSA-N	-1	3	169.184	0.139	40	0		ACABHM
N[C@H](CC(=O)[O-])c1csnn1	44215889	343262382	/nfs/dbraw/zinc/26/23/82/343262382.db2.gz	ZAEIYNOGIYRWLP-GSVOUGTGSA-N	-1	3	173.197	0.013	40	0		ACABHM
N[C@@H](CC(=O)[O-])c1csnn1	44215892	343262410	/nfs/dbraw/zinc/26/24/10/343262410.db2.gz	ZAEIYNOGIYRWLP-VKHMYHEASA-N	-1	3	173.197	0.013	40	0		ACABHM
CCn1nc(C)c2nn[n-]c(=O)c21	45921371	343272765	/nfs/dbraw/zinc/27/27/65/343272765.db2.gz	WOALBWPHLUHXMH-UHFFFAOYSA-N	-1	3	179.183	0.255	40	0		ACABHM
CN1CCc2[nH]c(=S)[n-]c(=O)c2C1	49474142	343275455	/nfs/dbraw/zinc/27/54/55/343275455.db2.gz	WVDLXSUPURAILH-UHFFFAOYSA-N	-1	3	197.263	0.833	40	0		ACABHM
CN(C)C[C@H]1CC[C@@H](C(=O)[O-])O1	51395227	343289885	/nfs/dbraw/zinc/28/98/85/343289885.db2.gz	QHEPHCWTYRTHAJ-RQJHMYQMSA-N	-1	3	173.212	0.180	40	0		ACABHM
CN(C)C[C@@H]1CC[C@@H](C(=O)[O-])O1	51395226	343289948	/nfs/dbraw/zinc/28/99/48/343289948.db2.gz	QHEPHCWTYRTHAJ-BQBZGAKWSA-N	-1	3	173.212	0.180	40	0		ACABHM
CN(C)C[C@H]1CC[C@H](C(=O)[O-])O1	51395225	343290146	/nfs/dbraw/zinc/29/01/46/343290146.db2.gz	QHEPHCWTYRTHAJ-RNFRBKRXSA-N	-1	3	173.212	0.180	40	0		ACABHM
Cc1ccsc1[C@H]1NC(=O)[N-]C1=O	60392908	343353838	/nfs/dbraw/zinc/35/38/38/343353838.db2.gz	QQIAWYFWXYTOMK-RXMQYKEDSA-N	-1	3	196.231	0.937	40	0		ACABHM
Cc1ccc([C@H]2NC(=O)[N-]C2=O)s1	61569580	343357417	/nfs/dbraw/zinc/35/74/17/343357417.db2.gz	YPOUMSQSWCYMRQ-ZCFIWIBFSA-N	-1	3	196.231	0.937	40	0		ACABHM
CN(C)[C@H](C(=O)[O-])c1ccncc1	70453175	343487633	/nfs/dbraw/zinc/48/76/33/343487633.db2.gz	IARSHNWRCPTAHF-QMMMGPOBSA-N	-1	3	180.207	0.769	40	0		ACABHM
CC(C)c1cc(=O)[n-]c(CN)n1	70947541	343542300	/nfs/dbraw/zinc/54/23/00/343542300.db2.gz	NLDAISGGJLPNJI-UHFFFAOYSA-N	-1	3	167.212	0.352	40	0		ACABHM
Cc1cc(=O)cc(F)[n-]1	71254522	343551405	/nfs/dbraw/zinc/55/14/05/343551405.db2.gz	LADSKNVNWBCACR-UHFFFAOYSA-N	-1	3	127.118	0.822	40	0		ACABHM
C[C@H]1CNc2nc[n-]c(=O)c2C1	72206526	343561959	/nfs/dbraw/zinc/56/19/59/343561959.db2.gz	JCQXTOMSNFBJPY-RXMQYKEDSA-N	-1	3	165.196	0.374	40	0		ACABHM
Cc1nc(C2CN(C)C2)cc(=O)[n-]1	72381252	343569556	/nfs/dbraw/zinc/56/95/56/343569556.db2.gz	HYPCKUFSZOPIKT-UHFFFAOYSA-N	-1	3	179.223	0.520	40	0		ACABHM
Cc1ncsc1[C@H](N)CC(=O)[O-]	82878918	343615033	/nfs/dbraw/zinc/61/50/33/343615033.db2.gz	DEXQLZAOQLYUII-RXMQYKEDSA-N	-1	3	186.236	0.926	40	0		ACABHM
Cc1nc(C2CC2)[n-]c(=O)c1CCO	82923327	343615217	/nfs/dbraw/zinc/61/52/17/343615217.db2.gz	DABGACIZCBEGKS-UHFFFAOYSA-N	-1	3	194.234	0.491	40	0		ACABHM
Cc1ncsc1[C@@H](N)CC(=O)[O-]	82878922	343615302	/nfs/dbraw/zinc/61/53/02/343615302.db2.gz	DEXQLZAOQLYUII-YFKPBYRVSA-N	-1	3	186.236	0.926	40	0		ACABHM
CCc1ncc(CCOC)c(=O)[n-]1	85396525	343643148	/nfs/dbraw/zinc/64/31/48/343643148.db2.gz	TXTRJBMVDLYUCH-UHFFFAOYSA-N	-1	3	182.223	0.521	40	0		ACABHM
Cc1cc(F)[n-]c(=O)c1	87493238	343661865	/nfs/dbraw/zinc/66/18/65/343661865.db2.gz	NBLRECVLXJWMQA-UHFFFAOYSA-N	-1	3	127.118	0.822	40	0		ACABHM
CC(C)c1nc2c(c(=O)[n-]1)CC(=O)N2	96361350	343696899	/nfs/dbraw/zinc/69/68/99/343696899.db2.gz	DMNQEAHIALERBC-UHFFFAOYSA-N	-1	3	193.206	0.388	40	0		ACABHM
Cc1nc2c(c(=O)[n-]1)CCN2	96509739	343697077	/nfs/dbraw/zinc/69/70/77/343697077.db2.gz	NRDKIAXPGDCZQJ-UHFFFAOYSA-N	-1	3	151.169	0.046	40	0		ACABHM
C[C@H]1CCc2c(nc[n-]c2=O)N1	96517529	343697817	/nfs/dbraw/zinc/69/78/17/343697817.db2.gz	MAIBJWIKFBTBHC-YFKPBYRVSA-N	-1	3	165.196	0.517	40	0		ACABHM
CCc1c(C)[n-][nH]c1=O	100127023	343711453	/nfs/dbraw/zinc/71/14/53/343711453.db2.gz	UXHVLIUKMCNXNV-RXMQYKEDSA-N	-1	3	126.159	0.518	40	0		ACABHM
CCc1c(C)[n-][nH]c1=O	100127026	343711554	/nfs/dbraw/zinc/71/15/54/343711554.db2.gz	UXHVLIUKMCNXNV-YFKPBYRVSA-N	-1	3	126.159	0.518	40	0		ACABHM
Cc1cc2nc([C@@H](C)N)cc(=O)n2[n-]1	100224485	343713244	/nfs/dbraw/zinc/71/32/44/343713244.db2.gz	MCLQGDUAIXPRDM-ZCFIWIBFSA-N	-1	3	192.222	0.763	40	0		ACABHM
O=C1[N-]C(=O)[C@H](c2cccs2)N1	100633572	343719188	/nfs/dbraw/zinc/71/91/88/343719188.db2.gz	XQZQMAOUAIJWOX-YFKPBYRVSA-N	-1	3	182.204	0.629	40	0		ACABHM
Cc1ccc([C@@H]2NC(=O)[N-]C2=O)s1	100908168	343721099	/nfs/dbraw/zinc/72/10/99/343721099.db2.gz	YPOUMSQSWCYMRQ-LURJTMIESA-N	-1	3	196.231	0.937	40	0		ACABHM
Cc1ccsc1[C@@H]1NC(=O)[N-]C1=O	100908175	343721203	/nfs/dbraw/zinc/72/12/03/343721203.db2.gz	QQIAWYFWXYTOMK-YFKPBYRVSA-N	-1	3	196.231	0.937	40	0		ACABHM
Cc1cc2[n-]c(C)nn2c(=O)n1	104232288	343729842	/nfs/dbraw/zinc/72/98/42/343729842.db2.gz	BLKLKVONQDFOTO-UHFFFAOYSA-N	-1	3	164.168	0.034	40	0		ACABHM
O=C1[N-]C(=O)[C@H](C2CCCC2)N1	104321329	343731067	/nfs/dbraw/zinc/73/10/67/343731067.db2.gz	OLDBTMQAAPCHCX-LURJTMIESA-N	-1	3	168.196	0.385	40	0		ACABHM
CC(C)n1[n-]c2c(c1=O)CCNC2	107304624	343749269	/nfs/dbraw/zinc/74/92/69/343749269.db2.gz	SFEXQXRYVOLXIR-UHFFFAOYSA-N	-1	3	181.239	0.815	40	0		ACABHM
CN1CC[C@](F)(C(=O)[O-])C1	108281814	343751029	/nfs/dbraw/zinc/75/10/29/343751029.db2.gz	HGHVYINZHLJYJA-ZCFIWIBFSA-N	-1	3	147.149	0.115	40	0		ACABHM
CN1CC[C@@](F)(C(=O)[O-])C1	108281817	343751343	/nfs/dbraw/zinc/75/13/43/343751343.db2.gz	HGHVYINZHLJYJA-LURJTMIESA-N	-1	3	147.149	0.115	40	0		ACABHM
CCn1[n-]c2c(c1=O)CCNC2	110751862	343753832	/nfs/dbraw/zinc/75/38/32/343753832.db2.gz	IXQVWOLORIVNKX-UHFFFAOYSA-N	-1	3	167.212	0.254	40	0		ACABHM
O=c1cnn([C@H]2CCCCO2)c([O-])c1	113227267	343757684	/nfs/dbraw/zinc/75/76/84/343757684.db2.gz	FYBANGAAMWXVEU-SECBINFHSA-N	-1	3	196.206	0.648	40	0		ACABHM
O=c1cc([O-])cnn1[C@H]1CCCCO1	113227267	343757686	/nfs/dbraw/zinc/75/76/86/343757686.db2.gz	FYBANGAAMWXVEU-SECBINFHSA-N	-1	3	196.206	0.648	40	0		ACABHM
O=c1cnn([C@@H]2CCCCO2)c([O-])c1	113227265	343757746	/nfs/dbraw/zinc/75/77/46/343757746.db2.gz	FYBANGAAMWXVEU-VIFPVBQESA-N	-1	3	196.206	0.648	40	0		ACABHM
O=c1cc([O-])cnn1[C@@H]1CCCCO1	113227265	343757747	/nfs/dbraw/zinc/75/77/47/343757747.db2.gz	FYBANGAAMWXVEU-VIFPVBQESA-N	-1	3	196.206	0.648	40	0		ACABHM
COCc1[n-]ncc1C(=O)OC	113677178	343759809	/nfs/dbraw/zinc/75/98/09/343759809.db2.gz	HDKYHCGUBVWJHC-UHFFFAOYSA-N	-1	3	170.168	0.343	40	0		ACABHM
COCc1n[n-]cc1C(=O)OC	113677178	343759812	/nfs/dbraw/zinc/75/98/12/343759812.db2.gz	HDKYHCGUBVWJHC-UHFFFAOYSA-N	-1	3	170.168	0.343	40	0		ACABHM
O=S1(=O)[N-]C=Cc2ccccc21	113635882	343760043	/nfs/dbraw/zinc/76/00/43/343760043.db2.gz	GHNLJDPNIAIWOQ-UHFFFAOYSA-N	-1	3	181.216	0.949	40	0		ACABHM
CCc1nc2nccnc2c(=O)[n-]1	114398811	343762582	/nfs/dbraw/zinc/76/25/82/343762582.db2.gz	LGPQRQCYEQNQJV-UHFFFAOYSA-N	-1	3	176.179	0.688	40	0		ACABHM
Nc1nc(Cl)ncc1[O-]	115888881	343767779	/nfs/dbraw/zinc/76/77/79/343767779.db2.gz	VNMOXVXRYNMFCI-UHFFFAOYSA-N	-1	3	145.549	0.418	40	0	in-vitro	ACABHM
CC(C)(C)n1ncc([O-])cc1=O	141155890	344004299	/nfs/dbraw/zinc/00/42/99/344004299.db2.gz	AIVTXBTVPFNYIW-UHFFFAOYSA-N	-1	3	168.196	0.704	40	0		ACABHM
C[C@@H]1Cc2nc(C(=O)[O-])sc2CN1	142747837	344014240	/nfs/dbraw/zinc/01/42/40/344014240.db2.gz	WPEXYCAQKTUYEW-SCSAIBSYSA-N	-1	3	198.247	0.876	40	0		ACABHM
C[C@H]1Cc2nc(C(=O)[O-])sc2CN1	142748057	344014392	/nfs/dbraw/zinc/01/43/92/344014392.db2.gz	WPEXYCAQKTUYEW-BYPYZUCNSA-N	-1	3	198.247	0.876	40	0		ACABHM
CCc1c[n-][nH]c1=O	149347792	344064901	/nfs/dbraw/zinc/06/49/01/344064901.db2.gz	GQDYVTCPOWXVCF-UHFFFAOYSA-N	-1	3	112.132	0.265	40	0		ACABHM
O=c1cc(Cl)[n-]c(=O)n1C1CC1	160809398	344178416	/nfs/dbraw/zinc/17/84/16/344178416.db2.gz	PWFSZXGUGONTDI-UHFFFAOYSA-N	-1	3	186.598	0.525	40	0		ACABHM
CNC(=S)Nc1ncccc1[O-]	196721532	344358847	/nfs/dbraw/zinc/35/88/47/344358847.db2.gz	CIYYNYSVSXHBLX-UHFFFAOYSA-N	-1	3	183.236	0.703	40	0		ACABHM
CN1CC[C@@H](n2cc(C(=O)[O-])cn2)C1	205685493	344374134	/nfs/dbraw/zinc/37/41/34/344374134.db2.gz	VCPZXPCPJLNYFQ-MRVPVSSYSA-N	-1	3	195.222	0.458	40	0		ACABHM
CN1CC[C@H](n2cc(C(=O)[O-])cn2)C1	205685474	344374187	/nfs/dbraw/zinc/37/41/87/344374187.db2.gz	VCPZXPCPJLNYFQ-QMMMGPOBSA-N	-1	3	195.222	0.458	40	0		ACABHM
O=C([O-])CN1CCC(F)(F)CC1	212671953	344380332	/nfs/dbraw/zinc/38/03/32/344380332.db2.gz	UGJLASMURDCZAZ-UHFFFAOYSA-N	-1	3	179.166	0.802	40	0		ACABHM
Cc1ncc(CN[C@H](C)C(=O)[O-])cn1	218750020	344415798	/nfs/dbraw/zinc/41/57/98/344415798.db2.gz	VMWAJWVCAFVBQA-ZCFIWIBFSA-N	-1	3	195.222	0.348	40	0		ACABHM
Cc1ncc(CNCCC(=O)[O-])cn1	218771567	344416157	/nfs/dbraw/zinc/41/61/57/344416157.db2.gz	GKIVFVIXNXCMDU-UHFFFAOYSA-N	-1	3	195.222	0.349	40	0		ACABHM
CCc1cnc2c(=O)[n-]ncc2n1	218919026	344418183	/nfs/dbraw/zinc/41/81/83/344418183.db2.gz	DUPAXWCEILVRPC-UHFFFAOYSA-N	-1	3	176.179	0.276	40	0		ACABHM
CC(C)Cn1ccnc([O-])c1=O	227935786	344551239	/nfs/dbraw/zinc/55/12/39/344551239.db2.gz	UBJADORVSNCNPQ-UHFFFAOYSA-N	-1	3	168.196	0.605	40	0		ACABHM
COC(=O)c1cnc(C)c([O-])c1	231434653	344653500	/nfs/dbraw/zinc/65/35/00/344653500.db2.gz	HUNUSCGHLLVBEH-UHFFFAOYSA-N	-1	3	167.164	0.882	40	0		ACABHM
O=Cc1nnc2nc[n-]c(Cl)c1-2	238526302	344810972	/nfs/dbraw/zinc/81/09/72/344810972.db2.gz	POGQFWRXIHZDJI-UHFFFAOYSA-N	-1	3	182.570	0.819	40	0		ACABHM
O=Cc1n[n-]c2ncnc(Cl)c12	238526302	344810974	/nfs/dbraw/zinc/81/09/74/344810974.db2.gz	POGQFWRXIHZDJI-UHFFFAOYSA-N	-1	3	182.570	0.819	40	0		ACABHM
O=Cc1[n-]nc2ncnc(Cl)c12	238526302	344810975	/nfs/dbraw/zinc/81/09/75/344810975.db2.gz	POGQFWRXIHZDJI-UHFFFAOYSA-N	-1	3	182.570	0.819	40	0		ACABHM
Cc1nnc(-c2ccc([O-])cc2)nn1	238546838	344812099	/nfs/dbraw/zinc/81/20/99/344812099.db2.gz	WQYZHGNJBULAME-UHFFFAOYSA-N	-1	3	188.190	0.948	40	0		ACABHM
O=c1ccc(CO)c(Cl)[n-]1	238726718	344822119	/nfs/dbraw/zinc/82/21/19/344822119.db2.gz	VJMMHIGZXPVQKZ-UHFFFAOYSA-N	-1	3	159.572	0.933	40	0		ACABHM
CC(C)n1ncc([O-])cc1=O	256050430	344937760	/nfs/dbraw/zinc/93/77/60/344937760.db2.gz	DZTBDIJABLRYQI-UHFFFAOYSA-N	-1	3	154.169	0.530	40	0		ACABHM
Nc1nc2c(c(=O)[n-]1)C[C@H](C1CC1)N2	256053307	344939036	/nfs/dbraw/zinc/93/90/36/344939036.db2.gz	QXMBJAVVEAPQSE-ZCFIWIBFSA-N	-1	3	192.222	0.511	40	0		ACABHM
[S-]c1cnn2c1OCCC2	256052728	344939141	/nfs/dbraw/zinc/93/91/41/344939141.db2.gz	OKPFUVPWCZOOCE-UHFFFAOYSA-N	-1	3	156.210	0.954	40	0		ACABHM
CC(C)n1nnc2[nH]c(=O)[n-]c(=O)c21	256053141	344939247	/nfs/dbraw/zinc/93/92/47/344939247.db2.gz	QEZBGFILHXXVID-UHFFFAOYSA-N	-1	3	195.182	0.213	40	0		ACABHM
CCOC(=O)C(F)=C([O-])C1CC1	256054950	344939919	/nfs/dbraw/zinc/93/99/19/344939919.db2.gz	YLYBYOKIGZFTRQ-LURJTMIESA-N	-1	3	174.171	0.867	40	0		ACABHM
CCOC(=O)C(F)=C([O-])C1CC1	256054951	344940259	/nfs/dbraw/zinc/94/02/59/344940259.db2.gz	YLYBYOKIGZFTRQ-ZCFIWIBFSA-N	-1	3	174.171	0.867	40	0		ACABHM
O=c1cnn([C@H]2CCCO2)c([O-])c1	256055134	344940404	/nfs/dbraw/zinc/94/04/04/344940404.db2.gz	ZIOAICNMSCDGNX-MRVPVSSYSA-N	-1	3	182.179	0.258	40	0		ACABHM
O=c1cc([O-])cnn1[C@H]1CCCO1	256055134	344940405	/nfs/dbraw/zinc/94/04/05/344940405.db2.gz	ZIOAICNMSCDGNX-MRVPVSSYSA-N	-1	3	182.179	0.258	40	0		ACABHM
O=c1cnn(CC2CC2)c([O-])c1	256054991	344940423	/nfs/dbraw/zinc/94/04/23/344940423.db2.gz	YRHYOOOIEHUXOI-UHFFFAOYSA-N	-1	3	166.180	0.359	40	0		ACABHM
O=c1cc([O-])cnn1CC1CC1	256054991	344940424	/nfs/dbraw/zinc/94/04/24/344940424.db2.gz	YRHYOOOIEHUXOI-UHFFFAOYSA-N	-1	3	166.180	0.359	40	0		ACABHM
O=c1cnn([C@@H]2CCCO2)c([O-])c1	256055135	344940427	/nfs/dbraw/zinc/94/04/27/344940427.db2.gz	ZIOAICNMSCDGNX-QMMMGPOBSA-N	-1	3	182.179	0.258	40	0		ACABHM
O=c1cc([O-])cnn1[C@@H]1CCCO1	256055135	344940428	/nfs/dbraw/zinc/94/04/28/344940428.db2.gz	ZIOAICNMSCDGNX-QMMMGPOBSA-N	-1	3	182.179	0.258	40	0		ACABHM
CCc1cc([O-])c2nncn2n1	306549587	345424662	/nfs/dbraw/zinc/42/46/62/345424662.db2.gz	RLLIGKJVXBHEKO-UHFFFAOYSA-N	-1	3	164.168	0.392	40	0		ACABHM
Cc1[n-]n2cnnc2c(=O)c1C	616567819	347095121	/nfs/dbraw/zinc/09/51/21/347095121.db2.gz	BIMSQVHQDVTZHT-UHFFFAOYSA-N	-1	3	164.168	0.447	40	0		ACABHM
CCc1[n-]n2cnnc2c(=O)c1CC	616567895	347095152	/nfs/dbraw/zinc/09/51/52/347095152.db2.gz	UBNVNXXFVHUDCJ-UHFFFAOYSA-N	-1	3	192.222	0.955	40	0		ACABHM
O=c1[n-][nH]cc1Sc1nc[nH]n1	618255199	347187644	/nfs/dbraw/zinc/18/76/44/347187644.db2.gz	RGKYAVJATZAVHG-UHFFFAOYSA-N	-1	3	183.196	0.385	40	0		ACABHM
O=c1cc(C[C@@H]2CCCO2)[n-][nH]1	634583222	347415230	/nfs/dbraw/zinc/41/52/30/347415230.db2.gz	OJHFFECDBSHMAJ-ZETCQYMHSA-N	-1	3	168.196	0.431	40	0		ACABHM
O=c1cc(C[C@H]2CCCO2)[n-][nH]1	634583221	347415240	/nfs/dbraw/zinc/41/52/40/347415240.db2.gz	OJHFFECDBSHMAJ-SSDOTTSWSA-N	-1	3	168.196	0.431	40	0		ACABHM
O=c1[n-]c(Cl)c(Cl)c(=O)[nH]1	984388	351283108	/nfs/dbraw/zinc/28/31/08/351283108.db2.gz	DDVAVICJLVHVRY-UHFFFAOYSA-N	-1	3	180.978	0.782	40	0		ACABHM
O=c1[n-]c(=O)c(-c2ccncc2)c[nH]1	984412	351283423	/nfs/dbraw/zinc/28/34/23/351283423.db2.gz	OQSIMHMBSKZIRQ-UHFFFAOYSA-N	-1	3	189.174	0.125	40	0		ACABHM
O=c1[n-]c2c(=S)[nH]cnc2[nH]1	1595878	351289282	/nfs/dbraw/zinc/28/92/82/351289282.db2.gz	OIZCDCVIFRRJFF-UHFFFAOYSA-N	-1	3	168.181	0.309	40	0		ACABHM
O=c1[n-]c(=O)c(C(F)F)c[nH]1	1713949	351296819	/nfs/dbraw/zinc/29/68/19/351296819.db2.gz	JXLWWGLJYLDJDG-UHFFFAOYSA-N	-1	3	162.095	0.001	40	0		ACABHM
CCOc1cc(=O)[n-]c(CC)n1	2526782	351309583	/nfs/dbraw/zinc/30/95/83/351309583.db2.gz	IFDZSPSSHXIVTB-UHFFFAOYSA-N	-1	3	168.196	0.731	40	0		ACABHM
[O-]N=c1nc[nH]c2[nH]cnc12	2558668	351311288	/nfs/dbraw/zinc/31/12/88/351311288.db2.gz	CBCQWVQNMGNYEO-UHFFFAOYSA-N	-1	3	151.129	0.154	40	0	in-vitro	ACABHM
[O-]c1csc(N2CCOCC2)n1	3177048	351316645	/nfs/dbraw/zinc/31/66/45/351316645.db2.gz	PDPNDTMAECQGCA-UHFFFAOYSA-N	-1	3	186.236	0.685	40	0		ACABHM
c1ncc2npnc-2[n-]1	5567619	351345071	/nfs/dbraw/zinc/34/50/71/351345071.db2.gz	BDHGWKWEVWQUMY-UHFFFAOYSA-N	-1	3	138.070	0.933	40	0		ACABHM
c1ncc2[n-]pnc2n1	5567619	351345075	/nfs/dbraw/zinc/34/50/75/351345075.db2.gz	BDHGWKWEVWQUMY-UHFFFAOYSA-N	-1	3	138.070	0.933	40	0		ACABHM
c1nc2npnc-2c[n-]1	5567619	351345081	/nfs/dbraw/zinc/34/50/81/351345081.db2.gz	BDHGWKWEVWQUMY-UHFFFAOYSA-N	-1	3	138.070	0.933	40	0		ACABHM
c1ncc2np[n-]c2n1	5567619	351345085	/nfs/dbraw/zinc/34/50/85/351345085.db2.gz	BDHGWKWEVWQUMY-UHFFFAOYSA-N	-1	3	138.070	0.933	40	0		ACABHM
O=c1ccnc(NC[C@H]2CCCO2)[n-]1	5595278	351345599	/nfs/dbraw/zinc/34/55/99/351345599.db2.gz	KHTRUZJKHYXGHR-SSDOTTSWSA-N	-1	3	195.222	0.361	40	0		ACABHM
O=c1ccnc(NC[C@@H]2CCCO2)[n-]1	5595277	351345664	/nfs/dbraw/zinc/34/56/64/351345664.db2.gz	KHTRUZJKHYXGHR-ZETCQYMHSA-N	-1	3	195.222	0.361	40	0		ACABHM
C[C@@H]1NC(=O)[N-]C(=O)C1(Cl)Cl	5664842	351346646	/nfs/dbraw/zinc/34/66/46/351346646.db2.gz	HWHIDMMLWUNTQH-REOHCLBHSA-N	-1	3	197.021	0.388	40	0		ACABHM
O=c1[nH]c2ncccc2c2[n-]ncc12	6251677	351351124	/nfs/dbraw/zinc/35/11/24/351351124.db2.gz	SKGZPXHLQGPWAW-UHFFFAOYSA-N	-1	3	186.174	0.799	40	0		ACABHM
O=c1[nH]c2ncccc2c2n[n-]cc12	6251677	351351128	/nfs/dbraw/zinc/35/11/28/351351128.db2.gz	SKGZPXHLQGPWAW-UHFFFAOYSA-N	-1	3	186.174	0.799	40	0		ACABHM
S=c1nnn(-c2ccccc2)[n-]1	6344848	351351209	/nfs/dbraw/zinc/35/12/09/351351209.db2.gz	CRQLNIZHIWNNFD-UHFFFAOYSA-N	-1	3	178.220	0.951	40	0		ACABHM
O=c1cc(CF)[nH]c(=S)[n-]1	8830764	351358868	/nfs/dbraw/zinc/35/88/68/351358868.db2.gz	PTFKKKOYWVQBCY-UHFFFAOYSA-N	-1	3	160.173	0.940	40	0	in-vitro	ACABHM
O=c1[n-][nH]c2ccc(O)cc12	14983640	351376738	/nfs/dbraw/zinc/37/67/38/351376738.db2.gz	IWAVRNMDRLJANM-UHFFFAOYSA-N	-1	3	150.137	0.974	40	0		ACABHM
CC(C)CCc1c(N)nc(N)[n-]c1=O	16939389	351381541	/nfs/dbraw/zinc/38/15/41/351381541.db2.gz	NXNZQDMDARVZET-UHFFFAOYSA-N	-1	3	196.254	0.523	40	0		ACABHM
CCOc1ccc(=O)[n-]n1	17014098	351381672	/nfs/dbraw/zinc/38/16/72/351381672.db2.gz	LCECFCYRNAOSKO-UHFFFAOYSA-N	-1	3	140.142	0.169	40	0		ACABHM
O=c1[n-]cncc1CCC1OCCO1	17040232	351382229	/nfs/dbraw/zinc/38/22/29/351382229.db2.gz	PVBIGHXSWZYPNV-UHFFFAOYSA-N	-1	3	196.206	0.075	40	0		ACABHM
CC[C@@H](C)c1c(N)nc(N)[n-]c1=O	17039665	351382328	/nfs/dbraw/zinc/38/23/28/351382328.db2.gz	UYJMOBXSLDCXBL-SCSAIBSYSA-N	-1	3	182.227	0.448	40	0		ACABHM
O=NCc1cc(CN=O)[n-]c(=O)n1	17316211	351382988	/nfs/dbraw/zinc/38/29/88/351382988.db2.gz	XDMFDKTZAPKCIW-UHFFFAOYSA-N	-1	3	182.139	0.715	40	0		ACABHM
O=c1[n-]cnc2c1nc1n2CCS1	17822567	351384288	/nfs/dbraw/zinc/38/42/88/351384288.db2.gz	HVYYKMWXZWPMPG-UHFFFAOYSA-N	-1	3	194.219	0.225	40	0		ACABHM
O=c1cc2cn[n-]c2c[nH]1	18551758	351385240	/nfs/dbraw/zinc/38/52/40/351385240.db2.gz	XCRKRGZMCITMSL-UHFFFAOYSA-N	-1	3	135.126	0.251	40	0	in-vitro	ACABHM
CCSc1cc(=O)[n-]c(N)n1	18203510	351385471	/nfs/dbraw/zinc/38/54/71/351385471.db2.gz	MQFPDBQSJIKYMT-UHFFFAOYSA-N	-1	3	171.225	0.464	40	0		ACABHM
CCOc1nc([O-])c(C)c(=O)o1	19205523	351387804	/nfs/dbraw/zinc/38/78/04/351387804.db2.gz	OCIIDRXFOVDJND-UHFFFAOYSA-N	-1	3	171.152	0.448	40	0		ACABHM
O=c1ccc(=S)[nH][n-]1	26441226	351419332	/nfs/dbraw/zinc/41/93/32/351419332.db2.gz	SRYILVFXQKHDGZ-UHFFFAOYSA-N	-1	3	128.156	0.059	40	0		ACABHM
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[O-]c1cncc(OC2COC2)c1	252481744	518203783	/nfs/dbraw/zinc/20/37/83/518203783.db2.gz	CRFPRNVEPGHSTK-UHFFFAOYSA-N	-1	3	167.164	0.565	40	0		ACABHM
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CC(=O)c1c[n-]c(=NN)nc1C	1589245	518484276	/nfs/dbraw/zinc/48/42/76/518484276.db2.gz	QYDALMMTLZBJFX-UHFFFAOYSA-N	-1	3	166.184	0.273	40	0		ACABHM
CC(=O)c1cnc(=NN)[n-]c1C	1589245	518484280	/nfs/dbraw/zinc/48/42/80/518484280.db2.gz	QYDALMMTLZBJFX-UHFFFAOYSA-N	-1	3	166.184	0.273	40	0		ACABHM
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