smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C(=N\NC(N)=[NH2+])[C@H](CN1CCOCC1)[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000005824227	562935195	/nfs/dbraw/zinc/93/51/95/562935195.db2.gz	AWLRZHKRHJDGHC-MYTASIRXSA-N	0	1	463.538	2.438	1	30		JEEFMN
Cc1[nH]cnc1C#CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C(c1ccccc1)c1ccccc1	ZINC000028563980	563069051	/nfs/dbraw/zinc/06/90/51/563069051.db2.gz	AWCXYHRDQYLOQJ-UKILVPOCSA-N	0	1	455.562	2.336	1	30		JEEFMN
C[C@@H](C(=O)[O-])N(Cc1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(NC(N)=[NH2+])c2c1	ZINC000014960784	563008383	/nfs/dbraw/zinc/00/83/83/563008383.db2.gz	YQUVIYVFJDEFDB-LBPRGKRZSA-N	0	1	461.931	2.457	1	30		JEEFMN
CC1(C)c2ccccc2C(=O)C(=C2Nc3ccc(NS(C)(=O)=O)cc3S(=O)(=O)N2)C1=O	ZINC000028882542	563084866	/nfs/dbraw/zinc/08/48/66/563084866.db2.gz	RIALLHAYIICXIC-UHFFFAOYSA-N	0	1	461.521	2.400	1	30		JEEFMN
C[N+](C)(C)[C@H](Cc1cc(I)c(O)c(I)c1)C(=O)[O-]	ZINC000095559439	717138794	/nfs/dbraw/zinc/13/87/94/717138794.db2.gz	UNHBUPMPUJBNCA-SNVBAGLBSA-O	0	1	476.072	2.303	1	30		JEEFMN
CC(=O)N1CCC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCS(=O)(=O)CC3)c2)CC1	ZINC000029046591	563092509	/nfs/dbraw/zinc/09/25/09/563092509.db2.gz	VHOZQGFKMQDWHA-UHFFFAOYSA-N	0	1	467.551	2.461	1	30		JEEFMN
CCCCCCCC[C@H](N[C@H](C)C(=O)[O-])C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccccc1	ZINC000034801765	563115716	/nfs/dbraw/zinc/11/57/16/563115716.db2.gz	BVLFHPOFMVUZAF-GIVPXCGWSA-N	0	1	490.649	2.345	1	30		JEEFMN
C#CCN(C)C(=O)C[N@@H+]1C[C@@H](c2ccc3c(c2)OCO3)[C@H](C(=O)[O-])[C@H]1c1ccc(OC)cc1	ZINC000013746925	562988302	/nfs/dbraw/zinc/98/83/02/562988302.db2.gz	ZPBITCFLRZHADZ-WDJPJFJCSA-N	0	1	450.491	2.357	1	30		JEEFMN
COCCN(C)c1cc(N2CCOCC2)ncc1C#Cc1ncnc(N)c1-c1ccc2c(c1)OCO2	ZINC000028646609	563073325	/nfs/dbraw/zinc/07/33/25/563073325.db2.gz	JQFPERQSGOQPBB-UHFFFAOYSA-N	0	1	488.548	2.169	1	30		JEEFMN
[NH3+]CCc1c2ccccc2[nH]c1NC(=O)[C@H](CC#Cc1ccc(F)cc1F)NC[P@](=O)([O-])O	ZINC000029320693	563100128	/nfs/dbraw/zinc/10/01/28/563100128.db2.gz	GHDFGPQHLSHHMQ-FQEVSTJZSA-N	0	1	476.420	2.421	1	30		JEEFMN
N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cncc(Br)c3)C2=O)cc1	ZINC000040979490	563162365	/nfs/dbraw/zinc/16/23/65/563162365.db2.gz	UMNUGEIXQBLVCO-FQEVSTJZSA-N	0	1	479.338	2.491	1	30		JEEFMN
CCCCOc1ccc2c(c1)C(=NN1CC(=O)N(CCCN3CCN(C)CC3)C1=O)CCO2	ZINC000045495139	563195451	/nfs/dbraw/zinc/19/54/51/563195451.db2.gz	VQCRADFYXYZCIN-NJNXFGOHSA-N	0	1	457.575	2.254	1	30		JEEFMN
CCCCCC(=O)OC[C@H](CO[P@](=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=O	ZINC000064634016	717132702	/nfs/dbraw/zinc/13/27/02/717132702.db2.gz	ASQYHCJCDUDTTH-QGZVFWFLSA-O	0	1	454.477	2.231	1	30	in-vitro	JEEFMN
CCCNC(=O)c1ccccc1N1CCN(CCCCN2CC(=O)N3CCC[C@@H]3C2=O)CC1	ZINC000013861499	563002460	/nfs/dbraw/zinc/00/24/60/563002460.db2.gz	FCJKFSYFNPRAFL-JOCHJYFZSA-N	0	1	455.603	2.137	1	30		JEEFMN
C[C@H]1Cc2cc(C(=O)C3C(=O)C(=O)N(CCN4CCOCC4)[C@H]3c3cccc(O)c3)ccc2O1	ZINC000102587415	130217821	/nfs/dbraw/zinc/21/78/21/130217821.db2.gz	HUDXMGLAYWAIDP-BTWJPXAMSA-N	0	1	464.518	2.470	3	30		JEEFMN
C/C(=N\NC(N)=[NH2+])[C@@H](CN1CCOCC1)[C@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000005824226	562935209	/nfs/dbraw/zinc/93/52/09/562935209.db2.gz	AWLRZHKRHJDGHC-NOUGMWGKSA-N	0	1	463.538	2.438	1	30		JEEFMN
CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1CCCC[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000026189747	563024313	/nfs/dbraw/zinc/02/43/13/563024313.db2.gz	ZJGOPHCTTVSBRX-GTAWCEEGSA-N	0	1	469.673	2.258	1	30		JEEFMN
COc1cccc(-n2ncc3c2ncnc3N=NCc2ccc(S(=O)(=O)NCCN(C)C)cc2)c1	ZINC000014946202	563006780	/nfs/dbraw/zinc/00/67/80/563006780.db2.gz	MODZLDXHIYVFPM-VULFUBBASA-N	0	1	494.581	2.110	1	30		JEEFMN
CCOC(=O)CN(CCc1ccc(C(C)C)cc1)S(=O)(=O)c1cc(/C(N)=N/O)ccc1O	ZINC000040860323	563149838	/nfs/dbraw/zinc/14/98/38/563149838.db2.gz	YVZRHVHNFIFSHP-UHFFFAOYSA-N	0	1	463.556	2.407	1	30		JEEFMN
CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)N1CC[NH+](C)CC1)CC(C)(C)CC2	ZINC000028565353	563069426	/nfs/dbraw/zinc/06/94/26/563069426.db2.gz	WAMIWEPNSIHPHZ-UHFFFAOYSA-N	0	1	458.606	2.258	1	30		JEEFMN
O=C([O-])CN[C@H](CC1CCCCC1)C(=O)N(CC(=O)ONCCC1CC[NH2+]CC1)C1CCCC1	ZINC000040712459	563147564	/nfs/dbraw/zinc/14/75/64/563147564.db2.gz	CNUUKQMOXUBDIR-JOCHJYFZSA-N	0	1	480.650	2.208	1	30		JEEFMN
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(C(=O)NO)cc2)ccc1O	ZINC000026832967	563036361	/nfs/dbraw/zinc/03/63/61/563036361.db2.gz	QEUKHXXNKFPKOL-OFNKIYASSA-N	0	1	485.562	2.490	1	30		JEEFMN
CCN(CC)CC1=C2C(=O)C(=O)C3=C([C@H](O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@@]2(C)[C@@H](COC)OC1=O	ZINC000029133972	563097722	/nfs/dbraw/zinc/09/77/22/563097722.db2.gz	HJVFYUFFKRPYJG-JCCOODGJSA-N	0	1	461.555	2.023	1	30		JEEFMN
CCCNC(=O)c1ccccc1N1CCN(CCCCN2CC(=O)N3CCC[C@H]3C2=O)CC1	ZINC000013861500	563002506	/nfs/dbraw/zinc/00/25/06/563002506.db2.gz	FCJKFSYFNPRAFL-QFIPXVFZSA-N	0	1	455.603	2.137	1	30		JEEFMN
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCC[C@@H]31)O[C@@H]2CCCNC(N)=[NH2+]	ZINC000085594078	560064824	/nfs/dbraw/zinc/06/48/24/560064824.db2.gz	GHPTZIDJINQBFX-AFMZTLEVSA-N	0	1	485.537	2.349	1	30	biogenic,in-vitro	JEEFMN
CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1CC/C=C/[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000026252129	563024396	/nfs/dbraw/zinc/02/43/96/563024396.db2.gz	IGMRZKGOYNCNFL-WJVAHIQNSA-N	0	1	467.657	2.034	1	30		JEEFMN
N#Cc1ccc(Cn2cncc2CN[C@@H]2CCN(C(=O)c3cncc(Br)c3)C2=O)cc1	ZINC000034000606	563111636	/nfs/dbraw/zinc/11/16/36/563111636.db2.gz	UMNUGEIXQBLVCO-HXUWFJFHSA-N	0	1	479.338	2.491	1	30		JEEFMN
N#CCCCCC12[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]3ON1O[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12	ZINC000018066914	563014419	/nfs/dbraw/zinc/01/44/19/563014419.db2.gz	UPTACKWVJNZJIM-CGXNFDGLSA-N	0	1	486.484	2.118	1	30		JEEFMN
N#CCCCCC12c3c(O)n(-c4ccccc4)c(O)c3ON1O[C@@H]1C(=O)N(c3ccccc3)C(=O)[C@@H]12	ZINC000018066914	563014421	/nfs/dbraw/zinc/01/44/21/563014421.db2.gz	UPTACKWVJNZJIM-CGXNFDGLSA-N	0	1	486.484	2.118	1	30		JEEFMN
C/C(=N\NC(N)=[NH2+])[C@H](CN1CCOCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000031841543	563108585	/nfs/dbraw/zinc/10/85/85/563108585.db2.gz	AWLRZHKRHJDGHC-FZSFCWCNSA-N	0	1	463.538	2.438	1	30		JEEFMN
CCOC(=O)COc1cc(C(C)C)ccc1CCNS(=O)(=O)c1cc(/C(N)=N/O)ccc1O	ZINC000040380119	563137488	/nfs/dbraw/zinc/13/74/88/563137488.db2.gz	CCESNYTWBYWRQB-UHFFFAOYSA-N	0	1	479.555	2.073	1	30		JEEFMN
[NH3+]CCc1c2ccccc2[nH]c1NC(=O)[C@H](CC#Cc1ccccc1F)NC[P@](=O)([O-])O	ZINC000029327033	563100504	/nfs/dbraw/zinc/10/05/04/563100504.db2.gz	CZAWQIOULAMVAY-FQEVSTJZSA-N	0	1	458.430	2.282	1	30		JEEFMN