smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCc1ccc2c(c1)OCO2	ZINC000020287294	555755750	/nfs/dbraw/zinc/75/57/50/555755750.db2.gz	QZZFPLIYDIECOH-BKUYFWCQSA-N	-1	3	452.423	2.653	40	10		JFCBHM
COc1ccc(/C=C2\SC(=S)N(CCCC(=O)[N-]C3=NCCS3)C2=O)cc1OC	ZINC000016693377	523427406	/nfs/dbraw/zinc/42/74/06/523427406.db2.gz	OGUUODVCTGPXGR-PTNGSMBKSA-N	-1	3	451.595	2.904	40	10		JFCBHM
O=C(Nc1ccccc1[N+](=O)[O-])C([O-])=Cc1nc2c(ccc3c2C(=O)c2ccccc2C3=O)[nH]c1=O	ZINC000008653534	562948586	/nfs/dbraw/zinc/94/85/86/562948586.db2.gz	JLBSZAPOFLSMGO-UHFFFAOYSA-N	-1	3	482.408	2.769	40	10		JFCBHM
COc1cccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)c1[O-]	ZINC000100119668	569753274	/nfs/dbraw/zinc/75/32/74/569753274.db2.gz	RWNPWOPGEUVXLG-ZDQHKECQSA-N	-1	3	468.506	2.729	40	10		JFCBHM
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cc2c(cc1N1CCN(C)CC1)n(C)c(=O)n2C	ZINC000408533218	570188933	/nfs/dbraw/zinc/18/89/33/570188933.db2.gz	OGHSOIAQIGGNHX-PGMHBOJBSA-N	-1	3	487.608	2.964	40	10		JFCBHM
COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCCSCc1[nH]cnc1C	ZINC000020287476	555756049	/nfs/dbraw/zinc/75/60/49/555756049.db2.gz	JZVOXGSVUNBFSG-ZHZULCJRSA-N	-1	3	472.527	2.689	40	10		JFCBHM
Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C	ZINC000408533224	570188943	/nfs/dbraw/zinc/18/89/43/570188943.db2.gz	OGTFHUYXUOFSJK-JXAWBTAJSA-N	-1	3	464.501	2.571	40	10		JFCBHM
COc1cccc([C@@H]2[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)c1[O-]	ZINC000015276099	555891700	/nfs/dbraw/zinc/89/17/00/555891700.db2.gz	RWNPWOPGEUVXLG-AJGMTHFWSA-N	-1	3	468.506	2.729	40	10		JFCBHM
COC(=O)C=c1[n-]n(-c2ccc(OC)cc2)c(=O)c1=C(C)NCCOc1ccccc1OC	ZINC000020287456	555756086	/nfs/dbraw/zinc/75/60/86/555756086.db2.gz	MWNIOUGCLWBLAM-KQWNVCNZSA-N	-1	3	453.495	2.912	40	10		JFCBHM
Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1cc2c(cc1N1CCN(C)CC1)n(C)c(=O)n2C	ZINC000408533211	570188959	/nfs/dbraw/zinc/18/89/59/570188959.db2.gz	RTJJSGNHPZWRBD-SILNSSARSA-N	-1	3	473.581	2.656	40	10		JFCBHM
COc1ccc(N2CCN(C(=O)C[N-]S(=O)(=O)c3cc(Cl)ccc3Cl)CC2)cc1	ZINC000409168706	570154165	/nfs/dbraw/zinc/15/41/65/570154165.db2.gz	RSUIHVMUQBWSEG-UHFFFAOYSA-N	-1	3	458.367	2.629	40	10		JFCBHM
COc1cccc([C@@H]2[NH2+][C@@](C)(C(=O)[O-])[C@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]23)c1[O-]	ZINC000008869853	554763851	/nfs/dbraw/zinc/76/38/51/554763851.db2.gz	DYWHLHUDZWTYTM-KGWSRGFLSA-N	-1	3	464.396	2.713	40	10		JFCBHM
Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cc2c(cc1N1CCOCC1)n(C)c(=O)n2C	ZINC000408529255	570187086	/nfs/dbraw/zinc/18/70/86/570187086.db2.gz	IXWZTRKTOIGSDQ-CYVLTUHYSA-N	-1	3	460.538	2.741	40	10		JFCBHM
COc1cccc([C@@H]2[NH2+][C@](CC(C)C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)c1[O-]	ZINC000015276102	555891579	/nfs/dbraw/zinc/89/15/79/555891579.db2.gz	RWNPWOPGEUVXLG-GBWYYYKWSA-N	-1	3	468.506	2.729	40	10		JFCBHM
COc1cccc([C@@H]2[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)c1[O-]	ZINC000100119663	569753308	/nfs/dbraw/zinc/75/33/08/569753308.db2.gz	RWNPWOPGEUVXLG-PBQROFAYSA-N	-1	3	468.506	2.729	40	10		JFCBHM
CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Cl)cc(I)c2OC(C)=O)S1	ZINC000408917308	570075739	/nfs/dbraw/zinc/07/57/39/570075739.db2.gz	QUTWRYKXLUODHC-WCIBSUBMSA-N	-1	3	464.668	2.976	40	10		JFCBHM
O=C1NC[C@@H]2CCC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccccc4[O-])C[C@@H]13)O2	ZINC000253406491	570097205	/nfs/dbraw/zinc/09/72/05/570097205.db2.gz	UQBVKNQDKSGEPF-FUDKSRODSA-N	-1	3	479.577	2.555	40	10		JFCBHM
COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCCc1ccc(OC)cc1	ZINC000020287258	555755762	/nfs/dbraw/zinc/75/57/62/555755762.db2.gz	CIFQYLUNDHUZAD-JCMHNJIXSA-N	-1	3	452.467	2.975	40	10		JFCBHM
COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCCOc1ccccc1OC	ZINC000020287461	555756222	/nfs/dbraw/zinc/75/62/22/555756222.db2.gz	ZUTAOYYKNVEBPJ-JCMHNJIXSA-N	-1	3	468.466	2.812	40	10		JFCBHM
COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(Cn2cnnc2)cc1	ZINC000112297839	569861312	/nfs/dbraw/zinc/86/13/12/569861312.db2.gz	XUCMKAQGVSVLMI-JCMHNJIXSA-N	-1	3	475.465	2.886	40	10		JFCBHM
CCOC(=O)CN1C(=O)/C(=C/c2cc(I)c([O-])c(OC)c2)SC1=S	ZINC000001277135	194081413	/nfs/dbraw/zinc/08/14/13/194081413.db2.gz	IOGOTAPWGZCRBN-WDZFZDKYSA-N	-1	3	479.317	2.770	40	10		JFCBHM
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1cc2c(cc1N1CCN(C)CC1)n(C)c(=O)n2C	ZINC000408536019	570190126	/nfs/dbraw/zinc/19/01/26/570190126.db2.gz	VGADBJFBYSMSJA-SILNSSARSA-N	-1	3	487.608	2.964	40	10		JFCBHM
COC(=O)C=c1[n-]n(-c2ccc(OC)cc2)c(=O)c1=C(C)NCCSCc1[nH]cnc1C	ZINC000020287470	555756200	/nfs/dbraw/zinc/75/62/00/555756200.db2.gz	XLVLGAKGPCOUTG-QNGOZBTKSA-N	-1	3	457.556	2.789	40	10		JFCBHM
CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000408753686	570034966	/nfs/dbraw/zinc/03/49/66/570034966.db2.gz	KIKNEUORMQONOL-ZDLGFXPLSA-N	-1	3	491.503	2.868	40	10		JFCBHM
COc1cccc([C@@H]2[NH2+][C@@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4cccc(C(F)(F)F)c4)C(=O)[C@H]23)c1[O-]	ZINC000012402072	524130992	/nfs/dbraw/zinc/13/09/92/524130992.db2.gz	DYWHLHUDZWTYTM-VCAMNPENSA-N	-1	3	464.396	2.713	40	10		JFCBHM
COc1ccc(CN2CCC[C@H]2c2nc(-c3ccc(N4CCC(C(N)=O)CC4)nc3)no2)c([O-])c1	ZINC000035425364	560080065	/nfs/dbraw/zinc/08/00/65/560080065.db2.gz	WUTWITGBILBNPB-FQEVSTJZSA-N	-1	3	478.553	2.885	40	10	biogenic,in-vitro	JFCBHM
COC(=O)c1ccccc1NC(=O)C([O-])=Cc1nc2c(ccc3c2C(=O)c2ccccc2C3=O)[nH]c1=O	ZINC000008653518	562948559	/nfs/dbraw/zinc/94/85/59/562948559.db2.gz	NHSDDHZOMHNLQN-UHFFFAOYSA-N	-1	3	495.447	2.648	40	10		JFCBHM