smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NC(=O)c1ccc(S(=O)(=O)[N-]C(=O)c2ccc3c(c2)COC3)cc1	ZINC000050204829	202631070	/nfs/dbraw/zinc/63/10/70/202631070.db2.gz	QOVSEVLOOFAEGM-UHFFFAOYSA-N	-1	0	346.364	1.509	10	30		EDEERM
COc1ccc(/C(C)=N\N=C2/NC(=O)C[C@@H](C(=O)[O-])S2)cc1F	ZINC000005479885	523364850	/nfs/dbraw/zinc/36/48/50/523364850.db2.gz	DOBAJHHBWPJDBO-XAXWUXFESA-N	-1	0	339.348	1.621	10	30		EDEERM
O=C([O-])c1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000006888887	201704185	/nfs/dbraw/zinc/70/41/85/201704185.db2.gz	NNJPFRJCAFRFEC-OQLLNIDSSA-N	-1	0	349.324	1.605	10	30		EDEERM
COc1c(C(=O)[O-])cc(Cl)cc1S(=O)(=O)N[C@H](C)CC#N	ZINC000050391959	204599340	/nfs/dbraw/zinc/59/93/40/204599340.db2.gz	SECLGPYWIRDZHK-SSDOTTSWSA-N	-1	0	332.765	1.627	10	30		EDEERM
COC(=O)[C@H]([N-]S(=O)(=O)c1ccc(F)cc1C#N)c1ccccc1	ZINC000156969796	206109673	/nfs/dbraw/zinc/10/96/73/206109673.db2.gz	HTSGEDQVDZFLBX-OAHLLOKOSA-N	-1	0	348.355	1.890	10	30		EDEERM
C#CC[C@H](NC(=O)c1c(F)cc(Br)cc1F)C(=O)[O-]	ZINC000149983702	206380403	/nfs/dbraw/zinc/38/04/03/206380403.db2.gz	XJCTYYKYEQMMCQ-VIFPVBQESA-N	-1	0	332.100	1.934	10	30		EDEERM
C=CCOC[C@@H](NC(=O)[C@H](C)Oc1ccc(F)c(F)c1)C(=O)[O-]	ZINC000262874555	249325035	/nfs/dbraw/zinc/32/50/35/249325035.db2.gz	BOWQZUMTFTVGCN-TVQRCGJNSA-N	-1	0	329.299	1.504	10	30		EDEERM
Cc1cc(Br)cc(C(=O)[O-])c1OCC(=O)NCCC#N	ZINC000166966369	226174410	/nfs/dbraw/zinc/17/44/10/226174410.db2.gz	XPLKBOSKXZAOIF-UHFFFAOYSA-N	-1	0	341.161	1.864	10	30		EDEERM
N#Cc1ccsc1C(=O)[N-]S(=O)(=O)N1CCc2ccccc2C1	ZINC000119065803	596402277	/nfs/dbraw/zinc/40/22/77/596402277.db2.gz	BWEPAUJXICINLO-UHFFFAOYSA-N	-1	0	347.421	1.653	10	30		EDEERM
CC(C)[C@](C)(C#N)NC(=O)CSc1nc(CC(=O)[O-])cs1	ZINC000070206905	202317095	/nfs/dbraw/zinc/31/70/95/202317095.db2.gz	OQLGRJHYXBUIRH-ZDUSSCGKSA-N	-1	0	327.431	1.917	10	30		EDEERM
C=CCOC[C@H](NC(=O)[C@H](C)Oc1ccc(F)c(F)c1)C(=O)[O-]	ZINC000262874556	249324554	/nfs/dbraw/zinc/32/45/54/249324554.db2.gz	BOWQZUMTFTVGCN-ZANVPECISA-N	-1	0	329.299	1.504	10	30		EDEERM
C=CCOC[C@@H](NC(=O)c1cc(OCC)ccc1[N+](=O)[O-])C(=O)[O-]	ZINC000263082434	249327640	/nfs/dbraw/zinc/32/76/40/249327640.db2.gz	SCRHMUBHFYQTKY-GFCCVEGCSA-N	-1	0	338.316	1.379	10	30		EDEERM
C=C(C)COCCNC(=O)[C@H]1CC[C@H](C(=O)[O-])N1Cc1ccccc1	ZINC000630665373	451320305	/nfs/dbraw/zinc/32/03/05/451320305.db2.gz	UMKQLPMDQXNPKS-IAGOWNOFSA-N	-1	0	346.427	1.813	10	30		EDEERM
CCCCCCCC(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)[O-]	ZINC000008214642	560206837	/nfs/dbraw/zinc/20/68/37/560206837.db2.gz	XVASOOUVMJAZNJ-MBNYWOFBSA-N	-1	0	342.461	1.979	10	30	in-vitro	EDEERM
COC(=O)CCCS(=O)(=O)[N-]c1sc2c(c1C#N)CCC2	ZINC000049062501	204366624	/nfs/dbraw/zinc/36/66/24/204366624.db2.gz	OUOWIETVTSSDQH-UHFFFAOYSA-N	-1	0	328.415	1.803	10	30		EDEERM
COC(=O)c1ccc(C=NNc2nnc(C(C)(C)C)c(=O)[n-]2)cc1	ZINC000006363925	440989041	/nfs/dbraw/zinc/98/90/41/440989041.db2.gz	SAWYWXDAWAFRBJ-RQZCQDPDSA-N	-1	0	329.360	1.695	10	30		EDEERM
COc1c(Br)cc(C([N+](=O)[O-])=[N+]([O-])[O-])cc1[N+](=O)[O-]	ZINC000097965984	219065906	/nfs/dbraw/zinc/06/59/06/219065906.db2.gz	IHXGDJNNJONUQF-UHFFFAOYSA-N	-1	0	336.054	1.289	10	30		EDEERM
N#Cc1c[nH]nc1[N-]S(=O)(=O)c1ccc(Br)cc1F	ZINC000161844988	201389252	/nfs/dbraw/zinc/38/92/52/201389252.db2.gz	ZZNGOZYQQGLDLD-UHFFFAOYSA-N	-1	0	345.153	1.984	10	30		EDEERM
C#CC[C@@H](NC(=O)COc1ccc(Br)cc1)C(=O)[O-]	ZINC000149810869	206379993	/nfs/dbraw/zinc/37/99/93/206379993.db2.gz	NICGYHFDMPHLCP-LLVKDONJSA-N	-1	0	326.146	1.421	10	30		EDEERM
CC(C)(S)[C@@H](NC=C1N=C(Cc2ccccc2)OC1=O)C(=O)[O-]	ZINC000064633899	519379777	/nfs/dbraw/zinc/37/97/77/519379777.db2.gz	WGIWOHWWPXKJMS-STRFDMGBSA-N	-1	0	334.397	1.777	10	30	in-vitro	EDEERM
C#CC[C@@H](NS(=O)(=O)c1ccc(C)cc1Br)C(=O)[O-]	ZINC000161251567	527165139	/nfs/dbraw/zinc/16/51/39/527165139.db2.gz	VRBBYPGNZFBCBX-SNVBAGLBSA-N	-1	0	346.202	1.512	10	30		EDEERM
C=CCN(CC)S(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000165212724	527592448	/nfs/dbraw/zinc/59/24/48/527592448.db2.gz	VXDTVBBSIBGNDU-UHFFFAOYSA-N	-1	0	338.179	1.937	10	30		EDEERM
C=CCCO[C@H](C)C(=O)N1CCC([C@@H]2OCC[C@H]2C(=O)[O-])CC1	ZINC000263198461	249328561	/nfs/dbraw/zinc/32/85/61/249328561.db2.gz	NKCYMHHTOCQCIZ-YUELXQCFSA-N	-1	0	325.405	1.696	10	30		EDEERM
C#CCN(C)S(=O)(=O)c1ccc(C(=O)[O-])cc1Br	ZINC000164445093	526830725	/nfs/dbraw/zinc/83/07/25/526830725.db2.gz	NESAFVSEMBVNED-UHFFFAOYSA-N	-1	0	332.175	1.401	10	30		EDEERM
CC#CCCNS(=O)(=O)c1ccc(Br)c(C(=O)[O-])c1	ZINC000158285178	205311625	/nfs/dbraw/zinc/31/16/25/205311625.db2.gz	JRKQGEYXXUHKKE-UHFFFAOYSA-N	-1	0	346.202	1.839	10	30		EDEERM
CC(C)(C)OC(=O)C(C)(C)O/N=C(/C(=O)[O-])c1csc(N)n1	ZINC000002149452	205612196	/nfs/dbraw/zinc/61/21/96/205612196.db2.gz	FNRZBOJFRDVEOG-LZYBPNLTSA-N	-1	0	329.378	1.651	10	30		EDEERM
N#Cc1c(Br)cccc1Sc1nnnn1CC(=O)[O-]	ZINC000168840553	206545528	/nfs/dbraw/zinc/54/55/28/206545528.db2.gz	KVZGENHOQKSWCI-UHFFFAOYSA-N	-1	0	340.162	1.543	10	30		EDEERM
CO[C@H]1C[C@@H](C(=O)[O-])N(C(=O)CSCc2ccc(C#N)cc2)C1	ZINC000262205953	139259807	/nfs/dbraw/zinc/25/98/07/139259807.db2.gz	WXHBWYUXQNIQPH-KBPBESRZSA-N	-1	0	334.397	1.492	10	30		EDEERM
C=C(Br)CNS(=O)(=O)c1ccsc1C(=O)[O-]	ZINC000168199271	526428834	/nfs/dbraw/zinc/42/88/34/526428834.db2.gz	UXBQOUBKPQIJTE-UHFFFAOYSA-N	-1	0	326.193	1.633	10	30		EDEERM
C=C(C)COc1c(CN2CCNC(=O)[C@H]2CC(=O)[O-])cccc1OC	ZINC000066115320	215013951	/nfs/dbraw/zinc/01/39/51/215013951.db2.gz	HRJIQRJQRZKFLJ-CQSZACIVSA-N	-1	0	348.399	1.425	10	30		EDEERM
C#CCNC(=O)CCc1nnc(-c2ccc(F)c(Cl)c2)[n-]c1=O	ZINC000034768644	518272898	/nfs/dbraw/zinc/27/28/98/518272898.db2.gz	VVKYVYUZQJCVGG-UHFFFAOYSA-N	-1	0	334.738	1.719	10	30		EDEERM
C#CCN[C@@H](C(=O)[O-])c1cc(OC)c(OC)cc1Br	ZINC000051963676	214110376	/nfs/dbraw/zinc/11/03/76/214110376.db2.gz	RGDMGUNAWYMBTD-GFCCVEGCSA-N	-1	0	328.162	1.815	10	30		EDEERM
N#Cc1c(Cl)cccc1N(CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000052903191	214153085	/nfs/dbraw/zinc/15/30/85/214153085.db2.gz	DVOLRUINQWWUIA-SECBINFHSA-N	-1	0	328.777	1.290	10	30		EDEERM
COc1ccc(C(C)=Nc2c[nH]c(=O)[nH]c2=O)cc1Br	ZINC000100285689	219095987	/nfs/dbraw/zinc/09/59/87/219095987.db2.gz	RFWMPWORQANYOF-FRKPEAEDSA-N	-1	0	338.161	1.975	10	30		EDEERM
O=C(N=S(=O)([O-])c1ccc(CO)cc1)NN1C[C@@H]2CCC[C@@H]2C1	ZINC000003651513	210071577	/nfs/dbraw/zinc/07/15/77/210071577.db2.gz	IHCHVBQHVIUSTM-BETUJISGSA-N	-1	0	339.417	1.018	10	30	endogenous,world	EDEERM
C#CCN[C@@H](C(=O)[O-])c1cc(Br)c2c(c1)OCCO2	ZINC000051963359	214109997	/nfs/dbraw/zinc/10/99/97/214109997.db2.gz	LTZNDZFBJRYWJD-LLVKDONJSA-N	-1	0	326.146	1.569	10	30		EDEERM
CC[C@@H](C)[C@H](NS(=O)(=O)c1cc(Cl)ccc1C#N)C(=O)[O-]	ZINC000037418998	213146639	/nfs/dbraw/zinc/14/66/39/213146639.db2.gz	GIKIRRPOYQQQFZ-PELKAZGASA-N	-1	0	330.793	1.989	10	30		EDEERM
N#Cc1ccc(CSCC(=O)N[C@H](C(=O)[O-])[C@H]2CCCOC2)cc1	ZINC000262806448	139305025	/nfs/dbraw/zinc/30/50/25/139305025.db2.gz	OSCSDWHOTQQYEQ-HOCLYGCPSA-N	-1	0	348.424	1.787	10	30		EDEERM
N#Cc1cccc(Nc2nc[n-]c(=O)c2I)c1	ZINC000167372956	226188464	/nfs/dbraw/zinc/18/84/64/226188464.db2.gz	BEJVCWCNFUJCHE-UHFFFAOYSA-N	-1	0	338.108	1.990	10	30		EDEERM
C#CCCN1C(=O)N=C([O-])[C@@H](c2cccc(Br)c2)C1=O	ZINC000164322263	526721467	/nfs/dbraw/zinc/72/14/67/526721467.db2.gz	HCIRVVFUEDGUEF-LLVKDONJSA-N	-1	0	335.157	1.634	10	30		EDEERM
C=CC[C@H](NS(=O)(=O)c1ccc(Br)s1)C(=O)[O-]	ZINC000161288235	540032505	/nfs/dbraw/zinc/03/25/05/540032505.db2.gz	ZXHSYENXNYCCTL-LURJTMIESA-N	-1	0	340.220	1.818	10	30		EDEERM
C=CCC[C@H](NC(=O)[C@H]1CCCN1C(=O)c1cccs1)C(=O)[O-]	ZINC000262877076	249325016	/nfs/dbraw/zinc/32/50/16/249325016.db2.gz	KFGLZNCDUAEETK-NWDGAFQWSA-N	-1	0	336.413	1.888	10	30		EDEERM
C=CCOC[C@H](NC(=O)Cc1ccc(Br)s1)C(=O)[O-]	ZINC000263009648	249326574	/nfs/dbraw/zinc/32/65/74/249326574.db2.gz	MZOOWJDATPFQOG-VIFPVBQESA-N	-1	0	348.218	1.825	10	30		EDEERM
C=CCOC[C@@H](NC(=O)c1cc(OC)c(OC)cc1F)C(=O)[O-]	ZINC000263013902	249326612	/nfs/dbraw/zinc/32/66/12/249326612.db2.gz	NIEINKRFPKGZSU-LLVKDONJSA-N	-1	0	327.308	1.229	10	30		EDEERM
N#Cc1ccc(CSCC(=O)N[C@@]2(C(=O)[O-])CCSC2)cc1	ZINC000262073466	139248708	/nfs/dbraw/zinc/24/87/08/139248708.db2.gz	CRKNQIFMRWMZHZ-HNNXBMFYSA-N	-1	0	336.438	1.868	10	30		EDEERM
C=CCOC[C@H](NC(=O)c1cc(OCC)ccc1[N+](=O)[O-])C(=O)[O-]	ZINC000263082435	534880102	/nfs/dbraw/zinc/88/01/02/534880102.db2.gz	SCRHMUBHFYQTKY-LBPRGKRZSA-N	-1	0	338.316	1.379	10	30		EDEERM
C#CC[C@H](Nc1ncc([N+](=O)[O-])c(C)c1Br)C(=O)[O-]	ZINC000165682913	527175863	/nfs/dbraw/zinc/17/58/63/527175863.db2.gz	XJIIZVYBURSCNM-ZETCQYMHSA-N	-1	0	328.122	1.949	10	30		EDEERM
C=CCC[C@@H](NC(=O)CCN1C(=O)c2ccccc2C1=O)C(=O)[O-]	ZINC000262897380	249324560	/nfs/dbraw/zinc/32/45/60/249324560.db2.gz	LYIDVTDDHPUDDI-CYBMUJFWSA-N	-1	0	330.340	1.208	10	30		EDEERM
C=C(Br)CNS(=O)(=O)Cc1cccc(C(=O)[O-])c1	ZINC000161357619	526428745	/nfs/dbraw/zinc/42/87/45/526428745.db2.gz	GXJSPXJTZCJHMU-UHFFFAOYSA-N	-1	0	334.191	1.713	10	30		EDEERM
CCN1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)Cc1ccc(C#N)cc1	ZINC000122525214	596491463	/nfs/dbraw/zinc/49/14/63/596491463.db2.gz	PJWLEKNJHYWOBN-OAHLLOKOSA-N	-1	0	335.429	1.379	10	30		EDEERM
NS(=O)(=O)c1ccc(NN=Cc2cc([N+](=O)[O-])ccc2[O-])cc1	ZINC000035571777	213038702	/nfs/dbraw/zinc/03/87/02/213038702.db2.gz	MBZVTKCXMVVUQS-OVCLIPMQSA-N	-1	0	336.329	1.394	10	30		EDEERM
C=CCC[C@H](CN1CCN(C(C)=O)CC1)Oc1ccc(C(=O)[O-])cn1	ZINC000072420086	441230575	/nfs/dbraw/zinc/23/05/75/441230575.db2.gz	MHVCLQTUYQDEQH-MRXNPFEDSA-N	-1	0	347.415	1.658	10	30		EDEERM
C[C@H](NS(=O)(=O)c1ccc(F)cc1C#N)c1nnc2n1CCCC2	ZINC000126870148	442149710	/nfs/dbraw/zinc/14/97/10/442149710.db2.gz	RFNVXNXCTMDMKP-JTQLQIEISA-N	-1	0	349.391	1.665	10	30		EDEERM
C=CCOC[C@@H](NC(=O)C1=Cc2cc(Cl)ccc2OC1)C(=O)[O-]	ZINC000262987543	249325746	/nfs/dbraw/zinc/32/57/46/249325746.db2.gz	LCZHQDWVQQHFNW-CYBMUJFWSA-N	-1	0	337.759	1.888	10	30		EDEERM
C#CCNS(=O)(=O)c1cc(Br)cc(C(=O)[O-])c1F	ZINC000037311092	213138762	/nfs/dbraw/zinc/13/87/62/213138762.db2.gz	VMEARDMFOQIBAH-UHFFFAOYSA-N	-1	0	336.138	1.198	10	30		EDEERM
COC(=O)[C@H]([N-]S(=O)(=O)c1ccccc1C#N)c1ccccc1	ZINC000033706159	441597432	/nfs/dbraw/zinc/59/74/32/441597432.db2.gz	FGZWJKJWXLBOJL-OAHLLOKOSA-N	-1	0	330.365	1.751	10	30		EDEERM
C=CCCOCCNC(=O)[C@H]1CC[C@H](C(=O)[O-])N1Cc1ccccc1	ZINC000630655603	451306134	/nfs/dbraw/zinc/30/61/34/451306134.db2.gz	YJQHHMHKROVFEX-IAGOWNOFSA-N	-1	0	346.427	1.813	10	30		EDEERM
C=CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000159616018	527114126	/nfs/dbraw/zinc/11/41/26/527114126.db2.gz	WDGBZZZKQDEPFA-MRVPVSSYSA-N	-1	0	334.737	1.556	10	30		EDEERM
CCc1c([O-])[nH]c(=O)n(-c2ccc(Br)cc2C#N)c1=O	ZINC000164613406	529193449	/nfs/dbraw/zinc/19/34/49/529193449.db2.gz	SRBABPIGBGIKLQ-VIFPVBQESA-N	-1	0	336.145	1.930	10	30		EDEERM
C#CCCn1c([O-])c(-c2cccc(Br)c2)c(=O)[nH]c1=O	ZINC000164326298	526754455	/nfs/dbraw/zinc/75/44/55/526754455.db2.gz	TVRFLZSQAJULNO-UHFFFAOYSA-N	-1	0	335.157	1.695	10	30		EDEERM
C=CC[C@@H](NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)[O-]	ZINC000159611110	527113304	/nfs/dbraw/zinc/11/33/04/527113304.db2.gz	TWRJOENDLBKQEA-SECBINFHSA-N	-1	0	334.737	1.556	10	30		EDEERM
N#Cc1cc(Cl)ccc1N(CC(=O)[O-])[C@@H]1CCS(=O)(=O)C1	ZINC000052856235	214150733	/nfs/dbraw/zinc/15/07/33/214150733.db2.gz	WIKCBQKIBBOZFN-LLVKDONJSA-N	-1	0	328.777	1.290	10	30		EDEERM
C=CC[C@H](NS(=O)(=O)c1sccc1Br)C(=O)[O-]	ZINC000161270242	540032172	/nfs/dbraw/zinc/03/21/72/540032172.db2.gz	WUPYUWOPXLZZHV-ZETCQYMHSA-N	-1	0	340.220	1.818	10	30		EDEERM
C=CCC[C@@H](NC(=O)CCn1cnc2c(C)cccc2c1=O)C(=O)[O-]	ZINC000262853742	249325136	/nfs/dbraw/zinc/32/51/36/249325136.db2.gz	IBABJTBARHQOPR-CQSZACIVSA-N	-1	0	343.383	1.631	10	30		EDEERM
C#CCNC(=O)CCc1nnc(-c2cccc(OCC)c2)[n-]c1=O	ZINC000034764815	518274031	/nfs/dbraw/zinc/27/40/31/518274031.db2.gz	AKRRYZIXDVINPM-UHFFFAOYSA-N	-1	0	326.356	1.325	10	30		EDEERM
C#CC[C@@H](NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000159589044	527164586	/nfs/dbraw/zinc/16/45/86/527164586.db2.gz	VWXSDQCMZOWCFT-MRVPVSSYSA-N	-1	0	332.721	1.003	10	30		EDEERM
C#CC[C@H](NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)[O-]	ZINC000159583611	527176198	/nfs/dbraw/zinc/17/61/98/527176198.db2.gz	DBJSPMNHMUGEQT-VIFPVBQESA-N	-1	0	332.721	1.003	10	30		EDEERM
N#Cc1ccc(-c2cnc(NC(=O)C3CC3)cn2)cc1NCC(=O)[O-]	ZINC000584604717	448583682	/nfs/dbraw/zinc/58/36/82/448583682.db2.gz	OIJVPYVRIWHFAK-UHFFFAOYSA-N	-1	0	337.339	1.860	10	30		EDEERM
C=CCN(CCO)S(=O)(=O)c1cc(F)c(Cl)c(C(=O)[O-])c1	ZINC000135851593	526275541	/nfs/dbraw/zinc/27/55/41/526275541.db2.gz	GVUYUONMVQIUDW-UHFFFAOYSA-N	-1	0	337.756	1.346	10	30		EDEERM
C#CCN[C@H](C(=O)[O-])c1cc(Br)c2c(c1)OCCCO2	ZINC000051963353	214110369	/nfs/dbraw/zinc/11/03/69/214110369.db2.gz	ASBRJPLLYMQRTF-LBPRGKRZSA-N	-1	0	340.173	1.959	10	30		EDEERM
C[C@H](NC(=O)C1CCC1)C(=O)[N-]S(=O)(=O)Cc1ccc(F)cc1	ZINC000066229959	236924750	/nfs/dbraw/zinc/92/47/50/236924750.db2.gz	HBJHMSFULMLEGI-JTQLQIEISA-N	-1	0	342.392	1.917	10	30		EDEERM
CC[C@H](C#N)NS(=O)(=O)c1cc(Br)ccc1[N+](=O)[O-]	ZINC000160849736	441927723	/nfs/dbraw/zinc/92/77/23/441927723.db2.gz	UWSQIEZWDJKGIU-MRVPVSSYSA-N	-1	0	348.178	1.938	10	30		EDEERM
CO[C@@H]1C[C@H](C(=O)[O-])N(C(=O)CSCc2ccc(C#N)cc2)C1	ZINC000262205956	139259850	/nfs/dbraw/zinc/25/98/50/139259850.db2.gz	WXHBWYUXQNIQPH-ZIAGYGMSSA-N	-1	0	334.397	1.492	10	30		EDEERM
C=CCC[C@@H](CN1CCN(C(C)=O)CC1)Oc1ccc(C(=O)[O-])cn1	ZINC000072420087	441231026	/nfs/dbraw/zinc/23/10/26/441231026.db2.gz	MHVCLQTUYQDEQH-INIZCTEOSA-N	-1	0	347.415	1.658	10	30		EDEERM
C=C(Br)CN1C(=O)N=C([O-])[C@H](c2ccc(F)cc2)C1=O	ZINC000161594084	526425962	/nfs/dbraw/zinc/42/59/62/526425962.db2.gz	AXGGPFULZXZPGH-JTQLQIEISA-N	-1	0	341.136	1.896	10	30		EDEERM
CN(CCC#N)S(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000055313201	214306863	/nfs/dbraw/zinc/30/68/63/214306863.db2.gz	GXWXESFFLWGMKA-UHFFFAOYSA-N	-1	0	337.151	1.274	10	30		EDEERM
COCCn1c([O-])c(C(=O)c2ccc(F)cc2)c(C)c(C#N)c1=O	ZINC000038620263	213217858	/nfs/dbraw/zinc/21/78/58/213217858.db2.gz	JRLXXWFCVJBEQQ-UHFFFAOYSA-N	-1	0	330.315	1.751	10	30		EDEERM
N#CCCNC(=O)COc1ccc(Br)cc1C(=O)[O-]	ZINC000020362906	212122670	/nfs/dbraw/zinc/12/26/70/212122670.db2.gz	HDBFNAQPWWNKAN-UHFFFAOYSA-N	-1	0	327.134	1.556	10	30		EDEERM
C#CC[C@@H](NC(=O)NCc1ccccc1Br)C(=O)[O-]	ZINC000161717140	527162694	/nfs/dbraw/zinc/16/26/94/527162694.db2.gz	PNCLTBFFWVUYEV-LLVKDONJSA-N	-1	0	325.162	1.725	10	30		EDEERM
CCn1c([O-])c(C(=O)c2ccc([N+](=O)[O-])cc2)c(C)c(C#N)c1=O	ZINC000038616107	213217677	/nfs/dbraw/zinc/21/76/77/213217677.db2.gz	BLPWXVKCNUUYHE-UHFFFAOYSA-N	-1	0	327.296	1.893	10	30		EDEERM
Cc1c(C#N)c(=O)n(C)c([O-])c1C(=O)COc1ccccc1[N+](=O)[O-]	ZINC000038615848	213217576	/nfs/dbraw/zinc/21/75/76/213217576.db2.gz	DLKIZFKTGKMQPF-UHFFFAOYSA-N	-1	0	343.295	1.441	10	30		EDEERM
C=C1C[C@]23C[C@@]1(O)CC[C@@H]2[C@@]12C=C[C@@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)[O-]	ZINC000169396693	442226494	/nfs/dbraw/zinc/22/64/94/442226494.db2.gz	IXORZMNAPKEEDV-CKMIDMIXSA-N	-1	0	346.379	1.027	10	30		EDEERM
COc1ccc(OCC(=O)c2c(C)c(C#N)c(=O)n(C)c2[O-])cc1	ZINC000038615871	213217431	/nfs/dbraw/zinc/21/74/31/213217431.db2.gz	PVZSZNMZOAWHQF-UHFFFAOYSA-N	-1	0	328.324	1.541	10	30		EDEERM
C=CCC[C@@H](NC(=O)CS(=O)(=O)c1ccc(Cl)cc1)C(=O)[O-]	ZINC000263009251	249325868	/nfs/dbraw/zinc/32/58/68/249325868.db2.gz	XCLBQWGLTXDCQH-GFCCVEGCSA-N	-1	0	345.804	1.649	10	30		EDEERM
C=CCOC[C@@H](NC(=O)c1ccnc(OCC(F)(F)F)c1)C(=O)[O-]	ZINC000263053670	249327654	/nfs/dbraw/zinc/32/76/54/249327654.db2.gz	QBPJUPHZQNNLMD-SNVBAGLBSA-N	-1	0	348.277	1.408	10	30		EDEERM
CCOCCCN(C[C@@H](C)C(=O)[O-])C(=O)c1ccc(C#N)c(C)n1	ZINC000262410938	139277186	/nfs/dbraw/zinc/27/71/86/139277186.db2.gz	OABUBWRSNYQMJZ-GFCCVEGCSA-N	-1	0	333.388	1.851	10	30		EDEERM
COc1cc(C#N)ccc1OCC(=O)N1CC[C@@](C(=O)[O-])(C(C)C)C1	ZINC000262772108	139302463	/nfs/dbraw/zinc/30/24/63/139302463.db2.gz	AKCPHYZPGBFIRL-SFHVURJKSA-N	-1	0	346.383	1.905	10	30		EDEERM
C#CC[C@@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)[O-]	ZINC000159579229	527164571	/nfs/dbraw/zinc/16/45/71/527164571.db2.gz	SKRQYZXUSZFBGY-SECBINFHSA-N	-1	0	332.721	1.003	10	30		EDEERM
C=CC[C@H](NS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)[O-]	ZINC000159615881	527222483	/nfs/dbraw/zinc/22/24/83/527222483.db2.gz	WDGBZZZKQDEPFA-QMMMGPOBSA-N	-1	0	334.737	1.556	10	30		EDEERM
C=CC[C@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)[O-]	ZINC000159606533	527223365	/nfs/dbraw/zinc/22/33/65/527223365.db2.gz	FMWVCCQFMUWECQ-VIFPVBQESA-N	-1	0	334.737	1.556	10	30		EDEERM
C=CCC[C@@H](NC(=O)CN1C(=O)c2ccc(C)cc2C1=O)C(=O)[O-]	ZINC000262998963	249326560	/nfs/dbraw/zinc/32/65/60/249326560.db2.gz	WCPPXTRNACUVPG-CYBMUJFWSA-N	-1	0	330.340	1.127	10	30		EDEERM
N#Cc1ccc(S(=O)(=O)N2CCSC[C@H]2C(=O)[O-])cc1Cl	ZINC000126107728	303198169	/nfs/dbraw/zinc/19/81/69/303198169.db2.gz	IYLRFIKMYRUAFL-NSHDSACASA-N	-1	0	346.817	1.402	10	30		EDEERM
COc1cccc(CNC(=O)CSc2[n-]c(=O)cc(C)c2C#N)c1	ZINC000012915310	441147896	/nfs/dbraw/zinc/14/78/96/441147896.db2.gz	NXUDIAUYKBHAGC-UHFFFAOYSA-N	-1	0	343.408	1.972	10	30		EDEERM
C[C@H](C#N)NC(=O)c1ccc(F)c(S(=O)(=O)NC(C)(C)C)c1	ZINC000125387880	597397241	/nfs/dbraw/zinc/39/72/41/597397241.db2.gz	KXWSJLGSRYSTSA-SECBINFHSA-N	-1	0	327.381	1.544	10	30		EDEERM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cccnc2N)cc1	ZINC000071701058	203103351	/nfs/dbraw/zinc/10/33/51/203103351.db2.gz	HDNMQRIPBJBELY-UHFFFAOYSA-N	-1	0	334.357	1.581	10	30		EDEERM
N#Cc1cc(Br)ccc1OCCn1cc(C(=O)[O-])nn1	ZINC000161755691	206156658	/nfs/dbraw/zinc/15/66/58/206156658.db2.gz	AAFMFPDSXHKVCF-UHFFFAOYSA-N	-1	0	337.133	1.689	10	30		EDEERM
C=CCC[C@H](NC(=O)[C@H](NC(=O)Cc1ccccc1)C(C)C)C(=O)[O-]	ZINC000262872120	249324639	/nfs/dbraw/zinc/32/46/39/249324639.db2.gz	JSDVMPWDKCGSNM-DOTOQJQBSA-N	-1	0	346.427	1.906	10	30		EDEERM
CC[C@@H](C#N)NC(=O)c1ccccc1[N-]S(=O)(=O)C(F)(F)F	ZINC000123693897	286723996	/nfs/dbraw/zinc/72/39/96/286723996.db2.gz	VQCYMCNHKXPTKD-QMMMGPOBSA-N	-1	0	335.307	1.980	10	30		EDEERM
C=C(CN1C(=O)C(=O)c2cc(F)cc(Br)c21)C(=O)[O-]	ZINC000070381100	215688487	/nfs/dbraw/zinc/68/84/87/215688487.db2.gz	SHKKUYNISYCDPJ-UHFFFAOYSA-N	-1	0	328.093	1.758	10	30		EDEERM
N#Cc1ccc(CSCC(=O)N2CCC(O)(C(=O)[O-])CC2)cc1	ZINC000262410790	139277197	/nfs/dbraw/zinc/27/71/97/139277197.db2.gz	BIVHHZCQAXQMRC-UHFFFAOYSA-N	-1	0	334.397	1.230	10	30		EDEERM
C#CCn1c(C)cnc1[N-]S(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000033866237	441597691	/nfs/dbraw/zinc/59/76/91/441597691.db2.gz	RZBRNAZPFUFHME-UHFFFAOYSA-N	-1	0	332.385	1.584	10	30		EDEERM
C#CCO[N-]C(=O)c1cc(I)c(CC)[nH]c1=O	ZINC000584633229	448587612	/nfs/dbraw/zinc/58/76/12/448587612.db2.gz	ZNACXTWNDUKMQI-UHFFFAOYSA-N	-1	0	346.124	1.249	10	30		EDEERM
C=CCOCCNC(=O)[C@H]1CC[C@H](C(=O)[O-])N1Cc1ccccc1	ZINC000630652165	451302894	/nfs/dbraw/zinc/30/28/94/451302894.db2.gz	XNFSELWQCBDIIR-HZPDHXFCSA-N	-1	0	332.400	1.423	10	30		EDEERM
CCN1CCC[C@H]([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)C1	ZINC000124405796	535582734	/nfs/dbraw/zinc/58/27/34/535582734.db2.gz	MDSZCCHTMIIRLC-NSHDSACASA-N	-1	0	329.372	1.599	10	30		EDEERM
N#Cc1ccsc1C(=O)[N-]S(=O)(=O)c1cncc(Cl)c1	ZINC000119438974	596565836	/nfs/dbraw/zinc/56/58/36/596565836.db2.gz	XMLMHXGYJMFCAZ-UHFFFAOYSA-N	-1	0	327.774	1.787	10	30		EDEERM
CCn1cc(S(=O)(=O)N(C)Cc2cccc(C#N)c2)cc1C(=O)[O-]	ZINC000236952999	139036297	/nfs/dbraw/zinc/03/62/97/139036297.db2.gz	FSZSRWBBJYYJLX-UHFFFAOYSA-N	-1	0	347.396	1.899	10	30		EDEERM
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H]2CCCn3ncnc32)c(F)c1	ZINC000126195392	205045718	/nfs/dbraw/zinc/04/57/18/205045718.db2.gz	ZXPPTRUOAWPVAV-NSHDSACASA-N	-1	0	339.327	1.241	10	30		EDEERM
C=CCOC[C@H](NC(=O)CSCc1ccc(C#N)cc1)C(=O)[O-]	ZINC000263035993	249325768	/nfs/dbraw/zinc/32/57/68/249325768.db2.gz	OVYMQFCQJKKZEE-AWEZNQCLSA-N	-1	0	334.397	1.563	10	30		EDEERM
Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1cc(-c2ccccc2)n[nH]1	ZINC000016157873	441217399	/nfs/dbraw/zinc/21/73/99/441217399.db2.gz	GSEKTWWNCALORH-XDHOZWIPSA-N	-1	0	327.373	1.306	10	30		EDEERM
N#CC1c2cc(Oc3ccccc3)ccc2C(=O)N1[C@@H](CO)C(=O)[O-]	ZINC000071682512	203103971	/nfs/dbraw/zinc/10/39/71/203103971.db2.gz	SAFFKAVNNWFZBB-HOTGVXAUSA-N	-1	0	338.319	1.945	10	30		EDEERM
C=CC[C@@H](NC(=O)COc1cccc(Br)c1)C(=O)[O-]	ZINC000150203200	203913577	/nfs/dbraw/zinc/91/35/77/203913577.db2.gz	IDNXQALCLYOHFE-LLVKDONJSA-N	-1	0	328.162	1.973	10	30		EDEERM
COc1cc(C#N)ccc1OCC(=O)N1CC[C@](C(=O)[O-])(C(C)C)C1	ZINC000262772106	139302572	/nfs/dbraw/zinc/30/25/72/139302572.db2.gz	AKCPHYZPGBFIRL-GOSISDBHSA-N	-1	0	346.383	1.905	10	30		EDEERM
N#Cc1ccc(NC(=O)Cn2nc(C(=O)[O-])c3ccccc3c2=O)cc1	ZINC000003274222	440895069	/nfs/dbraw/zinc/89/50/69/440895069.db2.gz	RAYQAOUWFXJYSD-UHFFFAOYSA-N	-1	0	348.318	1.605	10	30		EDEERM
C=C[C@@H]1C[C@]1(NC(=O)OC(C)(C)C)C(=O)[N-]S(=O)(=O)C1(C)CC1	ZINC000071974124	441202545	/nfs/dbraw/zinc/20/25/45/441202545.db2.gz	GUDBJYOHDUEFPZ-MEBBXXQBSA-N	-1	0	344.433	1.454	10	30		EDEERM
C=C(C)COCCNc1nc[n-]c(=O)c1I	ZINC000165978608	526658060	/nfs/dbraw/zinc/65/80/60/526658060.db2.gz	YQHJAMUNEJNYRT-UHFFFAOYSA-N	-1	0	335.145	1.379	10	30		EDEERM
C#CCN(CC(=O)[O-])c1ncc([N+](=O)[O-])c(C)c1Br	ZINC000165677107	526883426	/nfs/dbraw/zinc/88/34/26/526883426.db2.gz	OOLHPTOMAQQRJC-UHFFFAOYSA-N	-1	0	328.122	1.585	10	30		EDEERM
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C=C[C@H](O)[C@@](C)(C(=O)O1)[C@@H]2[C@@H]3C(=O)[O-]	ZINC000013534477	441160387	/nfs/dbraw/zinc/16/03/87/441160387.db2.gz	IXORZMNAPKEEDV-DRDHDXLPSA-N	-1	0	346.379	1.027	10	30	in-vitro	EDEERM
CC(C)(C)OC(=O)N1CCN(c2cc(C#N)ccn2)[C@@H](C(=O)[O-])C1	ZINC000095086901	441910000	/nfs/dbraw/zinc/91/00/00/441910000.db2.gz	OLENYNHWDZERSV-GFCCVEGCSA-N	-1	0	332.360	1.464	10	30		EDEERM
N#Cc1ccsc1C(=O)[N-]S(=O)(=O)Cc1ccc(Cl)nc1	ZINC000119022605	596382013	/nfs/dbraw/zinc/38/20/13/596382013.db2.gz	JOQGQIXHPLKCIW-UHFFFAOYSA-N	-1	0	341.801	1.928	10	30		EDEERM
C=CCOCCCNC(=O)[C@@H]1CC[C@H](C(=O)[O-])N1Cc1ccccc1	ZINC000630650905	451301760	/nfs/dbraw/zinc/30/17/60/451301760.db2.gz	QUUBLOUGMVTDFW-DLBZAZTESA-N	-1	0	346.427	1.813	10	30		EDEERM
C=CCOC[C@@H](NC(=O)[C@@H](C)Oc1ccc(F)c(F)c1)C(=O)[O-]	ZINC000262874553	249324463	/nfs/dbraw/zinc/32/44/63/249324463.db2.gz	BOWQZUMTFTVGCN-NOZJJQNGSA-N	-1	0	329.299	1.504	10	30		EDEERM
C=CCC[C@H](NC(=O)[C@@H](C)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000262894466	249324752	/nfs/dbraw/zinc/32/47/52/249324752.db2.gz	LSMFKINKADWSPS-MFKMUULPSA-N	-1	0	349.343	1.249	10	30		EDEERM
C#CC[C@H](NS(=O)(=O)c1ccc(Br)s1)C(=O)[O-]	ZINC000161258685	527176089	/nfs/dbraw/zinc/17/60/89/527176089.db2.gz	JQXCVIUGVHXBEF-LURJTMIESA-N	-1	0	338.204	1.265	10	30		EDEERM
N#Cc1ccc(CS(=O)(=O)[N-]C(=O)CCCc2ccccn2)cc1	ZINC000179580138	698258966	/nfs/dbraw/zinc/25/89/66/698258966.db2.gz	PWKYWMQFNPVPCW-UHFFFAOYSA-N	-1	0	343.408	1.922	10	30		EDEERM
CC1=C(C#N)C(=O)N(CCO)C(=O)C1=NNc1ccccc1C(=O)[O-]	ZINC000013758125	211632759	/nfs/dbraw/zinc/63/27/59/211632759.db2.gz	NPHSBVYFJMZVIG-VHEBQXMUSA-N	-1	0	342.311	1.840	10	30		EDEERM
C=CCC[C@H](NC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C)C(=O)[O-]	ZINC000262872122	249324540	/nfs/dbraw/zinc/32/45/40/249324540.db2.gz	JSDVMPWDKCGSNM-RDJZCZTQSA-N	-1	0	346.427	1.906	10	30		EDEERM
COc1cc(C#N)ccc1OCC(=O)N1C[C@H](C(=O)[O-])[C@@H](C2CC2)C1	ZINC000262656388	139293499	/nfs/dbraw/zinc/29/34/99/139293499.db2.gz	LTAPHAOOQHALJP-KGLIPLIRSA-N	-1	0	344.367	1.515	10	30		EDEERM
COc1cc(C#N)ccc1OCC(=O)N1CCC[C@H](C(=O)[O-])[C@@H]1C	ZINC000263339215	139336786	/nfs/dbraw/zinc/33/67/86/139336786.db2.gz	NCGQHXXDFFVIDT-AAEUAGOBSA-N	-1	0	332.356	1.657	10	30		EDEERM
C=CC[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)[O-]	ZINC000159597276	527113754	/nfs/dbraw/zinc/11/37/54/527113754.db2.gz	JEWYAMRRPQBPBI-SECBINFHSA-N	-1	0	334.737	1.556	10	30		EDEERM
C=CCOC[C@@H](NC(=O)CSCc1ccc(C#N)cc1)C(=O)[O-]	ZINC000263035995	249326064	/nfs/dbraw/zinc/32/60/64/249326064.db2.gz	OVYMQFCQJKKZEE-CQSZACIVSA-N	-1	0	334.397	1.563	10	30		EDEERM
N#Cc1cc(F)ccc1-n1ccc(NC(=O)N2CC[C@H](C(=O)[O-])C2)n1	ZINC000263128263	139323891	/nfs/dbraw/zinc/32/38/91/139323891.db2.gz	XVBMSCHWTQXOMB-JTQLQIEISA-N	-1	0	343.318	1.821	10	30		EDEERM
C=C(Br)CNC(=O)NCCc1nc(C(=O)[O-])cs1	ZINC000161507007	526429313	/nfs/dbraw/zinc/42/93/13/526429313.db2.gz	UWGMFFUCHSDLJI-UHFFFAOYSA-N	-1	0	334.195	1.592	10	30		EDEERM
C=C(C)COc1c(CN2CCNC(=O)[C@@H]2CC(=O)[O-])cccc1OC	ZINC000066115319	215014601	/nfs/dbraw/zinc/01/46/01/215014601.db2.gz	HRJIQRJQRZKFLJ-AWEZNQCLSA-N	-1	0	348.399	1.425	10	30		EDEERM
C=CCC[C@@H](NC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)C)C(=O)[O-]	ZINC000262872123	249324548	/nfs/dbraw/zinc/32/45/48/249324548.db2.gz	JSDVMPWDKCGSNM-WBVHZDCISA-N	-1	0	346.427	1.906	10	30		EDEERM
C=CCC[C@@H](NC(=O)CCn1cnc2sccc2c1=O)C(=O)[O-]	ZINC000263015769	249326553	/nfs/dbraw/zinc/32/65/53/249326553.db2.gz	XRSLPPYDNIXZJA-LLVKDONJSA-N	-1	0	335.385	1.384	10	30		EDEERM
N#Cc1ccc(CSCC(=O)N[C@@H](C(=O)[O-])[C@@H]2CCCOC2)cc1	ZINC000262806441	139305072	/nfs/dbraw/zinc/30/50/72/139305072.db2.gz	OSCSDWHOTQQYEQ-GDBMZVCRSA-N	-1	0	348.424	1.787	10	30		EDEERM
Cc1ccc(C#N)cc1S(=O)(=O)N1CCSC[C@@H]1C(=O)[O-]	ZINC000214885598	301488986	/nfs/dbraw/zinc/48/89/86/301488986.db2.gz	XVOASPZCAQOMSK-LLVKDONJSA-N	-1	0	326.399	1.057	10	30		EDEERM
C=CCC[C@H](NC(=O)CCn1cnc2c(C)cccc2c1=O)C(=O)[O-]	ZINC000262853740	249325256	/nfs/dbraw/zinc/32/52/56/249325256.db2.gz	IBABJTBARHQOPR-AWEZNQCLSA-N	-1	0	343.383	1.631	10	30		EDEERM
C=C(C)COc1ccccc1C(=O)N[C@@H](C)c1n[nH]c(CC(=O)[O-])n1	ZINC000055359516	518621157	/nfs/dbraw/zinc/62/11/57/518621157.db2.gz	ULPCTDCYSFRJRZ-NSHDSACASA-N	-1	0	344.371	1.878	10	30		EDEERM
CCN1CCCC[C@@H]1C(=O)[N-]S(=O)(=O)Cc1cccc(C#N)c1	ZINC000125251371	597247574	/nfs/dbraw/zinc/24/75/74/597247574.db2.gz	LHPDDMSJQHAMNW-OAHLLOKOSA-N	-1	0	335.429	1.379	10	30		EDEERM
N#Cc1ccc(NS(=O)(=O)CCC(=O)[O-])c(Br)c1	ZINC000037046588	213130949	/nfs/dbraw/zinc/13/09/49/213130949.db2.gz	CIAIAKIXYZEBNP-UHFFFAOYSA-N	-1	0	333.163	1.537	10	30		EDEERM
Cc1ccc(S(=O)([O-])=NC(=O)NCC(=O)Nc2ccccc2)cc1	ZINC000036101738	213067224	/nfs/dbraw/zinc/06/72/24/213067224.db2.gz	BFORRHPAPSWRBW-UHFFFAOYSA-N	-1	0	347.396	1.826	10	30		EDEERM
Cc1nc(C)nc(NC(=O)N=S(=O)([O-])c2cccc3c2NCC3)n1	ZINC000089210022	441527906	/nfs/dbraw/zinc/52/79/06/441527906.db2.gz	IRZNHWCWFFMBMQ-UHFFFAOYSA-N	-1	0	348.388	1.171	10	30		EDEERM
COc1cc(C(=O)[N-]S(C)(=O)=O)ccc1-c1cnc(F)c(C#N)c1	ZINC000584592527	448583042	/nfs/dbraw/zinc/58/30/42/448583042.db2.gz	SBPNYCYSDOBEDV-UHFFFAOYSA-N	-1	0	349.343	1.457	10	30		EDEERM
Cc1cc(C(F)F)nn1CC(=O)N1CCC(C#N)(C(=O)[O-])CC1	ZINC000584646125	448588852	/nfs/dbraw/zinc/58/88/52/448588852.db2.gz	LNHJIECHMSCSPO-UHFFFAOYSA-N	-1	0	326.303	1.346	10	30		EDEERM
C#CCCn1c([O-])c(-c2ccccc2Br)c(=O)[nH]c1=O	ZINC000164322142	526754173	/nfs/dbraw/zinc/75/41/73/526754173.db2.gz	KGFLVUCGZVZVRF-UHFFFAOYSA-N	-1	0	335.157	1.695	10	30		EDEERM
COCCn1c([O-])c(C(=O)c2ccccc2C)c(C)c(C#N)c1=O	ZINC000038620239	213218054	/nfs/dbraw/zinc/21/80/54/213218054.db2.gz	QNIUOGCQIBJAMX-UHFFFAOYSA-N	-1	0	326.352	1.920	10	30		EDEERM
C=C(C)COCCNC(=O)[C@@H]1CC[C@H](C(=O)[O-])N1Cc1ccccc1	ZINC000630665372	451319918	/nfs/dbraw/zinc/31/99/18/451319918.db2.gz	UMKQLPMDQXNPKS-DLBZAZTESA-N	-1	0	346.427	1.813	10	30		EDEERM
O=C1[N-][C@H](OCC(F)(F)C(F)(F)F)[C@@](F)(C(F)(F)F)C(=O)N1	ZINC000584655210	448590500	/nfs/dbraw/zinc/59/05/00/448590500.db2.gz	AWUQLWXBIVKBDY-AWFVSMACSA-N	-1	0	348.121	1.637	10	30		EDEERM
O=C1[N-][C@@H](OCC(F)(F)C(F)(F)F)[C@@](F)(C(F)(F)F)C(=O)N1	ZINC000584655219	448590562	/nfs/dbraw/zinc/59/05/62/448590562.db2.gz	AWUQLWXBIVKBDY-BBIVZNJYSA-N	-1	0	348.121	1.637	10	30		EDEERM
C=CCOCCCNC(=O)[C@H]1CC[C@@H](C(=O)[O-])N1Cc1ccccc1	ZINC000630650908	451301607	/nfs/dbraw/zinc/30/16/07/451301607.db2.gz	QUUBLOUGMVTDFW-SJORKVTESA-N	-1	0	346.427	1.813	10	30		EDEERM
C=CCOCCNC(=O)[C@H]1CC[C@@H](C(=O)[O-])N1Cc1ccccc1	ZINC000630652163	451303061	/nfs/dbraw/zinc/30/30/61/451303061.db2.gz	XNFSELWQCBDIIR-CVEARBPZSA-N	-1	0	332.400	1.423	10	30		EDEERM
N#Cc1ccccc1Nc1nc[n-]c(=O)c1I	ZINC000167372584	534817486	/nfs/dbraw/zinc/81/74/86/534817486.db2.gz	NNCVKJVIRXLGEM-UHFFFAOYSA-N	-1	0	338.108	1.990	10	30		EDEERM
CCN1CCC[C@@H]([N-]S(=O)(=O)c2c(F)cc(C#N)cc2F)C1	ZINC000124406017	535538355	/nfs/dbraw/zinc/53/83/55/535538355.db2.gz	MDSZCCHTMIIRLC-LLVKDONJSA-N	-1	0	329.372	1.599	10	30		EDEERM
C=CCNS(=O)(=O)c1cc(Br)cc(C(=O)[O-])c1F	ZINC000037311090	213139224	/nfs/dbraw/zinc/13/92/24/213139224.db2.gz	QKTVKMPKICPICQ-UHFFFAOYSA-N	-1	0	338.154	1.751	10	30		EDEERM
C=CCC[C@H](NC(=O)CS(=O)(=O)c1ccc(Cl)cc1)C(=O)[O-]	ZINC000263009252	249326569	/nfs/dbraw/zinc/32/65/69/249326569.db2.gz	XCLBQWGLTXDCQH-LBPRGKRZSA-N	-1	0	345.804	1.649	10	30		EDEERM
Cc1cc(C)n(C[C@@H]2CN(C(=O)c3ccc(C#N)c(O)c3)CCO2)n1	ZINC000188474171	267322209	/nfs/dbraw/zinc/32/22/09/267322209.db2.gz	DVJITBQHTDARAG-INIZCTEOSA-N	-1	0	340.383	1.618	10	30		EDEERM
N#Cc1c(F)cccc1[N-]S(=O)(=O)C1CCS(=O)(=O)CC1	ZINC000050351268	214053649	/nfs/dbraw/zinc/05/36/49/214053649.db2.gz	VUDQQHMEBPOVCB-UHFFFAOYSA-N	-1	0	332.378	1.016	10	30		EDEERM
CN(CCC#N)S(=O)(=O)c1ccc(C(=O)[O-])cc1Br	ZINC000019844370	212075716	/nfs/dbraw/zinc/07/57/16/212075716.db2.gz	XJOKVCGNSWLWHR-UHFFFAOYSA-N	-1	0	347.190	1.681	10	30		EDEERM
N#Cc1cn(-c2cc([N+](=O)[O-])ccc2Br)c(=O)[n-]c1=O	ZINC000159534213	225235148	/nfs/dbraw/zinc/23/51/48/225235148.db2.gz	CBHCFWBHQLATNI-UHFFFAOYSA-N	-1	0	337.089	1.068	10	30		EDEERM
C[C@@H]1CN(S(=O)(=O)c2cc(C#N)ccc2Cl)C[C@@H]1C(=O)[O-]	ZINC000160694574	225456133	/nfs/dbraw/zinc/45/61/33/225456133.db2.gz	SSJYKOYBJGIRES-SCZZXKLOSA-N	-1	0	328.777	1.553	10	30		EDEERM
C#CCN(C)S(=O)(=O)c1cc(C(=O)[O-])sc1Br	ZINC000164446340	526830694	/nfs/dbraw/zinc/83/06/94/526830694.db2.gz	CTFGJANXXYFFOF-UHFFFAOYSA-N	-1	0	338.204	1.463	10	30		EDEERM
COc1cc(C#N)cc(I)c1OCC(=O)[O-]	ZINC000006180862	210597830	/nfs/dbraw/zinc/59/78/30/210597830.db2.gz	DOHLLVQZXHABFN-UHFFFAOYSA-N	-1	0	333.081	1.635	10	30		EDEERM
N#Cc1ccc(S(=O)(=O)N2CCSC[C@@H]2C(=O)[O-])cc1Cl	ZINC000126107458	303198213	/nfs/dbraw/zinc/19/82/13/303198213.db2.gz	IYLRFIKMYRUAFL-LLVKDONJSA-N	-1	0	346.817	1.402	10	30		EDEERM
N#Cc1ccccc1NC(=O)Cn1nc(C(=O)[O-])c2ccccc2c1=O	ZINC000003270323	440894830	/nfs/dbraw/zinc/89/48/30/440894830.db2.gz	XAGDEKLJYCKKGJ-UHFFFAOYSA-N	-1	0	348.318	1.605	10	30		EDEERM
C=C(Br)CNS(=O)(=O)c1scnc1C(=O)[O-]	ZINC000168200156	526429510	/nfs/dbraw/zinc/42/95/10/526429510.db2.gz	UBRJPUALFVNLQN-UHFFFAOYSA-N	-1	0	327.181	1.028	10	30		EDEERM
C=C(Br)CNS(=O)(=O)c1csc(C(=O)[O-])c1	ZINC000168199376	526428943	/nfs/dbraw/zinc/42/89/43/526428943.db2.gz	JOKKDNUQXIYUKR-UHFFFAOYSA-N	-1	0	326.193	1.633	10	30		EDEERM
C#CCN(CC1CC1)c1nc[n-]c(=O)c1I	ZINC000167516196	526899695	/nfs/dbraw/zinc/89/96/95/526899695.db2.gz	DMGFWTATCNEIAH-UHFFFAOYSA-N	-1	0	329.141	1.224	10	30		EDEERM
C#CC[C@@H](NC(=O)c1cccc([N+](=O)[O-])c1Br)C(=O)[O-]	ZINC000159021401	527164286	/nfs/dbraw/zinc/16/42/86/527164286.db2.gz	LROWRFSEMMCSKZ-MRVPVSSYSA-N	-1	0	341.117	1.564	10	30		EDEERM
C#CC[C@H](NC(=O)c1cccc([N+](=O)[O-])c1Br)C(=O)[O-]	ZINC000159021260	527175836	/nfs/dbraw/zinc/17/58/36/527175836.db2.gz	LROWRFSEMMCSKZ-QMMMGPOBSA-N	-1	0	341.117	1.564	10	30		EDEERM
C#CC[C@@H](NS(=O)(=O)c1ccc(Br)c(C)c1)C(=O)[O-]	ZINC000161268475	527165334	/nfs/dbraw/zinc/16/53/34/527165334.db2.gz	IONWJZROOUDHSJ-LLVKDONJSA-N	-1	0	346.202	1.512	10	30		EDEERM
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@H](O)C[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	ZINC000004097026	560194365	/nfs/dbraw/zinc/19/43/65/560194365.db2.gz	BKBYHSYZKIAJDA-WWSAFQOPSA-N	-1	0	348.395	1.251	10	30	in-vitro	EDEERM
N#Cc1c(Cl)cccc1N(CC(=O)[O-])[C@H]1CCS(=O)(=O)C1	ZINC000052903192	214153402	/nfs/dbraw/zinc/15/34/02/214153402.db2.gz	DVOLRUINQWWUIA-VIFPVBQESA-N	-1	0	328.777	1.290	10	30		EDEERM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)CCCCCCC(=O)NO	ZINC000013475073	441159394	/nfs/dbraw/zinc/15/93/94/441159394.db2.gz	ULHQUNKWQUAIGA-CQSZACIVSA-N	-1	0	336.388	1.645	10	30		EDEERM
C=CCCOCCNC(=O)[C@H]1CC[C@@H](C(=O)[O-])N1Cc1ccccc1	ZINC000630655605	451306655	/nfs/dbraw/zinc/30/66/55/451306655.db2.gz	YJQHHMHKROVFEX-SJORKVTESA-N	-1	0	346.427	1.813	10	30		EDEERM
C=CC[C@@H](NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl)C(=O)[O-]	ZINC000159606653	527113961	/nfs/dbraw/zinc/11/39/61/527113961.db2.gz	FMWVCCQFMUWECQ-SECBINFHSA-N	-1	0	334.737	1.556	10	30		EDEERM
C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12C[C@H](O)[C@H](O)[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	ZINC000004102251	560196682	/nfs/dbraw/zinc/19/66/82/560196682.db2.gz	IGZIQAJJXGRAJF-TXZPEUJSSA-N	-1	0	348.395	1.107	10	30	in-vitro	EDEERM
C=CCOC[C@@H](NC(=O)Cc1ccc(Br)s1)C(=O)[O-]	ZINC000263009647	249325884	/nfs/dbraw/zinc/32/58/84/249325884.db2.gz	MZOOWJDATPFQOG-SECBINFHSA-N	-1	0	348.218	1.825	10	30		EDEERM
C#CC[C@@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)[O-]	ZINC000159569353	527164807	/nfs/dbraw/zinc/16/48/07/527164807.db2.gz	GXZTTZJNAUTWAU-SECBINFHSA-N	-1	0	332.721	1.003	10	30		EDEERM
C=CC[C@H](NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cl)C(=O)[O-]	ZINC000159597155	527223351	/nfs/dbraw/zinc/22/33/51/527223351.db2.gz	JEWYAMRRPQBPBI-VIFPVBQESA-N	-1	0	334.737	1.556	10	30		EDEERM
COc1c(C(=O)[O-])cc(Cl)cc1S(=O)(=O)NCCCC#N	ZINC000054137501	214219371	/nfs/dbraw/zinc/21/93/71/214219371.db2.gz	KHQWVAVTCAWMEZ-UHFFFAOYSA-N	-1	0	332.765	1.629	10	30		EDEERM
C=CCn1c2nc(-c3ccc(C)cc3)nn2c(=O)c(CC(=O)[O-])c1C	ZINC000049466182	214010324	/nfs/dbraw/zinc/01/03/24/214010324.db2.gz	MZPXLMDXOMSQBJ-UHFFFAOYSA-N	-1	0	338.367	1.988	10	30		EDEERM
C[C@H](Oc1c(N)cc(C#N)cc1I)C(=O)[O-]	ZINC000043623630	213590701	/nfs/dbraw/zinc/59/07/01/213590701.db2.gz	XEKBDQXEUAYSLH-YFKPBYRVSA-N	-1	0	332.097	1.597	10	30		EDEERM
CC(C)(C)OC(=O)N1CCN(c2cc(C#N)ccn2)[C@H](C(=O)[O-])C1	ZINC000095086900	441910221	/nfs/dbraw/zinc/91/02/21/441910221.db2.gz	OLENYNHWDZERSV-LBPRGKRZSA-N	-1	0	332.360	1.464	10	30		EDEERM
C#CCN(CC(=O)[O-])C(=O)c1cccc([N+](=O)[O-])c1Br	ZINC000159017670	526882708	/nfs/dbraw/zinc/88/27/08/526882708.db2.gz	BQLYFTFLGKDVSI-UHFFFAOYSA-N	-1	0	341.117	1.517	10	30		EDEERM
C=CCOCCNC(=O)[C@@H]1CC[C@H](C(=O)[O-])N1Cc1ccccc1	ZINC000630652166	451303640	/nfs/dbraw/zinc/30/36/40/451303640.db2.gz	XNFSELWQCBDIIR-JKSUJKDBSA-N	-1	0	332.400	1.423	10	30		EDEERM
N#Cc1ccc(Cl)c(S(=O)(=O)N2CCSC[C@H]2C(=O)[O-])c1	ZINC000214885528	139020357	/nfs/dbraw/zinc/02/03/57/139020357.db2.gz	YCGQLSCBBHZRRT-JTQLQIEISA-N	-1	0	346.817	1.402	10	30		EDEERM
C=C(C)COCCNC(=O)[C@H]1CC[C@@H](C(=O)[O-])N1Cc1ccccc1	ZINC000630665377	451319709	/nfs/dbraw/zinc/31/97/09/451319709.db2.gz	UMKQLPMDQXNPKS-SJORKVTESA-N	-1	0	346.427	1.813	10	30		EDEERM
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H](CO)c2ccccc2)c(F)c1	ZINC000158467374	534774358	/nfs/dbraw/zinc/77/43/58/534774358.db2.gz	WSCWGXFUDNMLQZ-CQSZACIVSA-N	-1	0	338.335	1.848	10	30		EDEERM
Cc1nnc([S-])n(/N=C\c2ccc(Cl)c([N+](=O)[O-])c2)c1=O	ZINC000102976746	204057653	/nfs/dbraw/zinc/05/76/53/204057653.db2.gz	NQMFAYFNCVAKGA-ACAGNQJTSA-N	-1	0	325.737	1.679	10	30		EDEERM
CCO[C@H]1C[C@@](NC(=O)c2ccc(C#N)c(C)n2)(C(=O)[O-])C1(C)C	ZINC000262788873	286505287	/nfs/dbraw/zinc/50/52/87/286505287.db2.gz	KGMNJRPNPZRHDP-SUMWQHHRSA-N	-1	0	331.372	1.650	10	30		EDEERM
O=C([O-])C1=CSC2=NC(=NC(=O)OCc3ccccc3)NC(=O)[C@@H]12	ZINC000584880389	448663232	/nfs/dbraw/zinc/66/32/32/448663232.db2.gz	WROUMGBPZZQNLL-SNVBAGLBSA-N	-1	0	345.336	1.539	10	30		EDEERM
C#CC(C)(C)NS(=O)(=O)c1ccc(C(=O)[O-])cc1Br	ZINC000070118916	215675480	/nfs/dbraw/zinc/67/54/80/215675480.db2.gz	ZQZUPEJUBRNOPC-UHFFFAOYSA-N	-1	0	346.202	1.837	10	30		EDEERM
CN(CCC#N)S(=O)(=O)c1cc(C(=O)[O-])ccc1Br	ZINC000034937066	202281003	/nfs/dbraw/zinc/28/10/03/202281003.db2.gz	KIUQXRMOIMKKGG-UHFFFAOYSA-N	-1	0	347.190	1.681	10	30		EDEERM
C=C(Cl)CNS(=O)(=O)c1cc(C(=O)[O-])oc1Br	ZINC000160973719	206321062	/nfs/dbraw/zinc/32/10/62/206321062.db2.gz	PJYYKELAMZYFNK-UHFFFAOYSA-N	-1	0	344.570	1.771	10	30		EDEERM
C=CCC[C@H](NC(=O)[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000262894464	249324681	/nfs/dbraw/zinc/32/46/81/249324681.db2.gz	LSMFKINKADWSPS-GWCFXTLKSA-N	-1	0	349.343	1.249	10	30		EDEERM
C[C@@H]1CN(C(=O)CSCc2ccc(C#N)cc2)C[C@@H](C(=O)[O-])O1	ZINC000262150568	139255330	/nfs/dbraw/zinc/25/53/30/139255330.db2.gz	LNZAYZFDRKOQMP-RISCZKNCSA-N	-1	0	334.397	1.492	10	30		EDEERM
CN1C(C(=O)Nc2ccccn2)=C([O-])c2sccc2S1(=O)=O	ZINC000040884328	277005224	/nfs/dbraw/zinc/00/52/24/277005224.db2.gz	WZWYJBNHTWCXIM-JLHYYAGUSA-N	-1	0	337.382	1.799	10	30		EDEERM
C=CCN(C)S(=O)(=O)c1cc(C(=O)[O-])ccc1Br	ZINC000165204100	527576842	/nfs/dbraw/zinc/57/68/42/527576842.db2.gz	ANIOFRRRPPRHHH-UHFFFAOYSA-N	-1	0	334.191	1.954	10	30		EDEERM
CO[C@H]1C[C@H](C(=O)[O-])N(C(=O)CSCc2ccc(C#N)cc2)C1	ZINC000262205955	536818537	/nfs/dbraw/zinc/81/85/37/536818537.db2.gz	WXHBWYUXQNIQPH-UONOGXRCSA-N	-1	0	334.397	1.492	10	30		EDEERM
C#CCN[C@H](C(=O)[O-])c1cc(OC)c(OC)cc1Br	ZINC000051963674	214110514	/nfs/dbraw/zinc/11/05/14/214110514.db2.gz	RGDMGUNAWYMBTD-LBPRGKRZSA-N	-1	0	328.162	1.815	10	30		EDEERM
Cc1nc(S(=O)(=O)[N-]c2cc(C#CCO)ccc2Cl)c[nH]1	ZINC000070420650	202334241	/nfs/dbraw/zinc/33/42/41/202334241.db2.gz	WQRCUVODMXPTRL-UHFFFAOYSA-N	-1	0	325.777	1.516	10	30		EDEERM
CC[C@@H](CNS(=O)(=O)c1cc(Cl)ccc1C#N)CC(=O)[O-]	ZINC000147328151	205365049	/nfs/dbraw/zinc/36/50/49/205365049.db2.gz	RUKAGYJNUILLTF-SECBINFHSA-N	-1	0	330.793	1.991	10	30		EDEERM
N#Cc1ccc(CSCC(=O)N[C@]2(C(=O)[O-])CCSC2)cc1	ZINC000262073470	139248768	/nfs/dbraw/zinc/24/87/68/139248768.db2.gz	CRKNQIFMRWMZHZ-OAHLLOKOSA-N	-1	0	336.438	1.868	10	30		EDEERM
N#Cc1cc(F)ccc1-n1ccc(NC(=O)N2CC[C@@H](C(=O)[O-])C2)n1	ZINC000263128266	139323863	/nfs/dbraw/zinc/32/38/63/139323863.db2.gz	XVBMSCHWTQXOMB-SNVBAGLBSA-N	-1	0	343.318	1.821	10	30		EDEERM
CCO[C@@H]1C[C@@](NC(=O)c2ccc(C#N)c(C)n2)(C(=O)[O-])C1(C)C	ZINC000262788867	286309670	/nfs/dbraw/zinc/30/96/70/286309670.db2.gz	KGMNJRPNPZRHDP-CXAGYDPISA-N	-1	0	331.372	1.650	10	30		EDEERM
N#Cc1ccc([N-]S(=O)(=O)c2cnn(-c3ccccn3)c2)cc1	ZINC000072238968	203183750	/nfs/dbraw/zinc/18/37/50/203183750.db2.gz	UZKCQPJWPCXHFK-UHFFFAOYSA-N	-1	0	325.353	1.940	10	30		EDEERM
CC(=O)N[C@@H](COc1ccc(Br)cc1C#N)C(=O)[O-]	ZINC000157454568	206136331	/nfs/dbraw/zinc/13/63/31/206136331.db2.gz	OETCLLYAMAJTLF-JTQLQIEISA-N	-1	0	327.134	1.289	10	30		EDEERM
C#CC[C@H](NC(=O)c1ccccc1I)C(=O)[O-]	ZINC000149829104	206381071	/nfs/dbraw/zinc/38/10/71/206381071.db2.gz	ZAFVOXWWWNVUEJ-JTQLQIEISA-N	-1	0	343.120	1.498	10	30		EDEERM
CC#CCNS(=O)(=O)c1cc(Br)c(C)c(C(=O)[O-])c1	ZINC000160953738	526382888	/nfs/dbraw/zinc/38/28/88/526382888.db2.gz	MGKNRHYFHMKVJA-UHFFFAOYSA-N	-1	0	346.202	1.757	10	30		EDEERM
C=CCOc1c(CN2CCNC(=O)[C@@H]2CC(=O)[O-])cccc1OC	ZINC000066115307	215014742	/nfs/dbraw/zinc/01/47/42/215014742.db2.gz	XZABWYHUMKMHKL-ZDUSSCGKSA-N	-1	0	334.372	1.035	10	30		EDEERM
N#Cc1cc(F)c(S(=O)(=O)[N-][C@@H]2CCCn3ncnc32)c(F)c1	ZINC000126195205	205045195	/nfs/dbraw/zinc/04/51/95/205045195.db2.gz	ZXPPTRUOAWPVAV-LLVKDONJSA-N	-1	0	339.327	1.241	10	30		EDEERM
C=CCNS(=O)(=O)c1cc(C(=O)[O-])cc(C)c1Br	ZINC000158192730	205304399	/nfs/dbraw/zinc/30/43/99/205304399.db2.gz	VKIBNKNLPDTKNK-UHFFFAOYSA-N	-1	0	334.191	1.920	10	30		EDEERM
C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@@]12C[C@@H]4O[C@@H]4[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)[O-]	ZINC000004102239	560196655	/nfs/dbraw/zinc/19/66/55/560196655.db2.gz	XNBWKKYPKJHUKD-UQJCXHNCSA-N	-1	0	346.379	1.268	10	30	in-vitro	EDEERM
CCOCCCn1c([O-])c(C(=O)c2ccco2)c(C)c(C#N)c1=O	ZINC000040523192	213334285	/nfs/dbraw/zinc/33/42/85/213334285.db2.gz	JELQARLSOMOWSY-UHFFFAOYSA-N	-1	0	330.340	1.985	10	30		EDEERM
N#Cc1ccc(Cl)cc1S(=O)(=O)N[C@@]1(C(=O)[O-])CCSC1	ZINC000043511287	204282577	/nfs/dbraw/zinc/28/25/77/204282577.db2.gz	VOWKYMGKVJVJRB-LBPRGKRZSA-N	-1	0	346.817	1.450	10	30		EDEERM
COC(=O)c1nccnc1[N-]S(=O)(=O)Cc1ccccc1C#N	ZINC000113446946	441610025	/nfs/dbraw/zinc/61/00/25/441610025.db2.gz	OQHOTMKCTSFSNF-UHFFFAOYSA-N	-1	0	332.341	1.077	10	30		EDEERM
C#CCN(C)S(=O)(=O)c1cc(C(=O)[O-])ccc1Br	ZINC000164449557	526830841	/nfs/dbraw/zinc/83/08/41/526830841.db2.gz	TVKXPBYCECDLIS-UHFFFAOYSA-N	-1	0	332.175	1.401	10	30		EDEERM
O=C([O-])Cc1sc(NN=Cc2ccccc2OC(F)F)nc1O	ZINC000027299189	527632271	/nfs/dbraw/zinc/63/22/71/527632271.db2.gz	CZAVFLPBYGQHNC-SWEBQMAJSA-N	-1	0	343.311	1.684	10	30		EDEERM
C=CC[C@@H](NS(=O)(=O)c1ccc(Br)s1)C(=O)[O-]	ZINC000161288357	540032243	/nfs/dbraw/zinc/03/22/43/540032243.db2.gz	ZXHSYENXNYCCTL-ZCFIWIBFSA-N	-1	0	340.220	1.818	10	30		EDEERM
N#Cc1ccc(Cl)c(S(=O)(=O)N2CCSC[C@@H]2C(=O)[O-])c1	ZINC000214885482	139020464	/nfs/dbraw/zinc/02/04/64/139020464.db2.gz	YCGQLSCBBHZRRT-SNVBAGLBSA-N	-1	0	346.817	1.402	10	30		EDEERM
C=CCO[N-]C(=O)c1cc(I)c(C)[nH]c1=O	ZINC000584632912	448587955	/nfs/dbraw/zinc/58/79/55/448587955.db2.gz	OLEUDONFAVIGII-UHFFFAOYSA-N	-1	0	334.113	1.548	10	30		EDEERM
O=C1[N-][C@H](OCC(F)(F)C(F)(F)F)[C@](F)(C(F)(F)F)C(=O)N1	ZINC000584655221	448590307	/nfs/dbraw/zinc/59/03/07/448590307.db2.gz	AWUQLWXBIVKBDY-CVYQJGLWSA-N	-1	0	348.121	1.637	10	30		EDEERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(C(=O)CSCc2ccc(C#N)cc2)C1	ZINC000262205954	536762243	/nfs/dbraw/zinc/76/22/43/536762243.db2.gz	WXHBWYUXQNIQPH-KGLIPLIRSA-N	-1	0	334.397	1.492	10	30		EDEERM
C#CC[C@@H](NC(=O)c1ccc(OC)c(Br)c1)C(=O)[O-]	ZINC000149860622	206380223	/nfs/dbraw/zinc/38/02/23/206380223.db2.gz	QRMMMPJSTKQFJY-SNVBAGLBSA-N	-1	0	326.146	1.664	10	30		EDEERM
N#Cc1ccsc1C(=O)[N-]S(=O)(=O)c1ccc(Cl)cn1	ZINC000119260979	596502090	/nfs/dbraw/zinc/50/20/90/596502090.db2.gz	UBIIQDFKPOPHLY-UHFFFAOYSA-N	-1	0	327.774	1.787	10	30		EDEERM
N#Cc1ccc(N(CC(=O)[O-])[C@@H]2CCS(=O)(=O)C2)cc1Cl	ZINC000061845260	214680622	/nfs/dbraw/zinc/68/06/22/214680622.db2.gz	JBGKJZOXHDNHKZ-LLVKDONJSA-N	-1	0	328.777	1.290	10	30		EDEERM
O=C1[N-][C@@H](OCC(F)(F)C(F)(F)F)[C@](F)(C(F)(F)F)C(=O)N1	ZINC000584655222	448590263	/nfs/dbraw/zinc/59/02/63/448590263.db2.gz	AWUQLWXBIVKBDY-DZSWIPIPSA-N	-1	0	348.121	1.637	10	30		EDEERM
C[C@@H]1CN(C(=O)CSCc2ccc(C#N)cc2)C[C@H](C(=O)[O-])O1	ZINC000262150562	139255331	/nfs/dbraw/zinc/25/53/31/139255331.db2.gz	LNZAYZFDRKOQMP-BXUZGUMPSA-N	-1	0	334.397	1.492	10	30		EDEERM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc(C#N)c2)cc1	ZINC000170570507	526817487	/nfs/dbraw/zinc/81/74/87/526817487.db2.gz	OLEAFAVUGIRJSR-UHFFFAOYSA-N	-1	0	343.364	1.635	10	30		EDEERM
COc1c(C(=O)[O-])cc(Cl)cc1S(=O)(=O)NC[C@H](C)C#N	ZINC000054156545	214220447	/nfs/dbraw/zinc/22/04/47/214220447.db2.gz	ZHBVMVIIKSNWRS-SSDOTTSWSA-N	-1	0	332.765	1.485	10	30		EDEERM
CN(c1cccc(Br)c1C#N)[C@@H]1COC[C@@H]1C(=O)[O-]	ZINC000168412662	530035416	/nfs/dbraw/zinc/03/54/16/530035416.db2.gz	CBVCKAGFKKMLIV-JOYOIKCWSA-N	-1	0	325.162	1.857	10	30		EDEERM
C=CCOc1c(CN2CCNC(=O)[C@H]2CC(=O)[O-])cccc1OC	ZINC000066115308	215014495	/nfs/dbraw/zinc/01/44/95/215014495.db2.gz	XZABWYHUMKMHKL-CYBMUJFWSA-N	-1	0	334.372	1.035	10	30		EDEERM
C=CCC[C@@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccs1)C(=O)[O-]	ZINC000262877075	249324657	/nfs/dbraw/zinc/32/46/57/249324657.db2.gz	KFGLZNCDUAEETK-NEPJUHHUSA-N	-1	0	336.413	1.888	10	30		EDEERM
C=CCC[C@@H](NC(=O)[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000262894465	249324770	/nfs/dbraw/zinc/32/47/70/249324770.db2.gz	LSMFKINKADWSPS-GXFFZTMASA-N	-1	0	349.343	1.249	10	30		EDEERM
C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)[O-])cc1	ZINC000005112370	210391747	/nfs/dbraw/zinc/39/17/47/210391747.db2.gz	UZTMEKSOOJWLIX-UHFFFAOYSA-N	-1	0	348.362	1.843	10	30		EDEERM
C#CCCN1C(=O)N=C([O-])[C@H](c2cccc(Br)c2)C1=O	ZINC000164322381	526722475	/nfs/dbraw/zinc/72/24/75/526722475.db2.gz	HCIRVVFUEDGUEF-NSHDSACASA-N	-1	0	335.157	1.634	10	30		EDEERM
CO[C@@H]1C[C@@H](C(=O)[O-])N(c2cccc(Br)c2C#N)C1	ZINC000168368354	226213397	/nfs/dbraw/zinc/21/33/97/226213397.db2.gz	IEAAATAJGDXKGC-PELKAZGASA-N	-1	0	325.162	1.999	10	30		EDEERM
COc1cc(CN=Nc2nnn[n-]2)c([N+](=O)[O-])cc1OCCC(C)C	ZINC000030738211	522006371	/nfs/dbraw/zinc/00/63/71/522006371.db2.gz	JDCQXLYEOGWXBY-NVNXTCNLSA-N	-1	0	349.351	1.987	10	30		EDEERM
C=CCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)c1cccs1)C(=O)[O-]	ZINC000262877077	249324496	/nfs/dbraw/zinc/32/44/96/249324496.db2.gz	KFGLZNCDUAEETK-RYUDHWBXSA-N	-1	0	336.413	1.888	10	30		EDEERM
COC(=O)[C@@H]([N-]S(=O)(=O)c1ccccc1C#N)c1ccccc1	ZINC000033706160	441597093	/nfs/dbraw/zinc/59/70/93/441597093.db2.gz	FGZWJKJWXLBOJL-HNNXBMFYSA-N	-1	0	330.365	1.751	10	30		EDEERM
N#Cc1cc(F)c(S(=O)(=O)[N-]C[C@H]2CCCC[C@H]2O)c(F)c1	ZINC000121342494	442205347	/nfs/dbraw/zinc/20/53/47/442205347.db2.gz	VXHJEOSWHTUBKW-ZWNOBZJWSA-N	-1	0	330.356	1.666	10	30		EDEERM