smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCOC(=O)c1ccc(NC(=O)C[C@@H]2N=C(NC(=[NH2+])Nc3ccc(C)cc3)NC2=O)cc1	ZINC000022607447	520722203	/nfs/dbraw/zinc/72/22/03/520722203.db2.gz	MUCOXVMWVLTUAX-IBGZPJMESA-N	1	0	464.526	3.211	40	30		JGEBRO
C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O	ZINC000012363803	518607460	/nfs/dbraw/zinc/60/74/60/518607460.db2.gz	GTAAQHYWQCKRKT-IYCJUYGXSA-N	1	0	461.587	3.335	40	30		JGEBRO
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2cccc(OC)c2OC)OCO3)C1	ZINC000009046533	523362347	/nfs/dbraw/zinc/36/23/47/523362347.db2.gz	LULUNCWNMKVNJG-MDZDMXLPSA-N	1	0	484.525	3.013	40	30		JGEBRO
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2cccc(OC)c2)OCO3)C1	ZINC000009042509	523362440	/nfs/dbraw/zinc/36/24/40/523362440.db2.gz	PUHLJWSHZZYPOK-CMDGGOBGSA-N	1	0	454.499	3.004	40	30		JGEBRO
COc1cc2c(cc1OC)C(=O)[C@@H](C1=C(SC(N)=[NH2+])C(=O)c3cc(OC)c(OC)cc31)C2	ZINC000005834018	194407664	/nfs/dbraw/zinc/40/76/64/194407664.db2.gz	WDONEALTMZEBQP-CQSZACIVSA-N	1	0	454.504	3.310	40	30		JGEBRO
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccccc2OC)OCO3)C1	ZINC000009046697	523362655	/nfs/dbraw/zinc/36/26/55/523362655.db2.gz	DLCGTRRSJFARFD-MDZDMXLPSA-N	1	0	454.499	3.004	40	30		JGEBRO
C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@@H](CCSC)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O	ZINC000012363785	518606449	/nfs/dbraw/zinc/60/64/49/518606449.db2.gz	LJQKSAIRVJCXHL-XUTUTRJZSA-N	1	0	475.614	3.331	40	30		JGEBRO
CC#CCn1cc2c3c1cccc3[C@H](CC(C)C)[NH2+][C@H](C(=O)N1CCN(CCOC)CC1)C2	ZINC000049171744	519345830	/nfs/dbraw/zinc/34/58/30/519345830.db2.gz	IWIKULLWDMLBGX-ZEQRLZLVSA-N	1	0	450.627	3.057	40	30	biogenic,in-vitro	JGEBRO
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1ccccc1)C[N@@H+](C)[C@]21c2cc(OC)ccc2N(C)C1=O	ZINC000051353929	569852001	/nfs/dbraw/zinc/85/20/01/569852001.db2.gz	WIXGEDWAWMYIHU-LQGLAIQGSA-N	1	0	479.627	3.381	40	30		JGEBRO
COc1cc2c(cc1OC)C(=O)[C@H](C1=C(SC(N)=[NH2+])C(=O)c3cc(OC)c(OC)cc31)C2	ZINC000004613447	194392482	/nfs/dbraw/zinc/39/24/82/194392482.db2.gz	WDONEALTMZEBQP-AWEZNQCLSA-N	1	0	454.504	3.310	40	30		JGEBRO
C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)C1=O	ZINC000096299598	130053043	/nfs/dbraw/zinc/05/30/43/130053043.db2.gz	GTAAQHYWQCKRKT-XSWHYFMGSA-N	1	0	461.587	3.335	40	30		JGEBRO
COc1ccc(C[N@H+](CCCO)C[C@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]32)cc1OC	ZINC000009286680	555060458	/nfs/dbraw/zinc/06/04/58/555060458.db2.gz	ODXRMYXJGOGYEL-YLJAHXGGSA-N	1	0	473.610	3.415	40	30		JGEBRO
CN1CC[NH+](CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1	ZINC000299888520	570177859	/nfs/dbraw/zinc/17/78/59/570177859.db2.gz	MREBEPTUUMTTIA-UHFFFAOYSA-N	1	0	457.962	3.226	40	30	investigational	JGEBRO
CCOc1ccc(/C=C/C(=O)c2c3c(c(OC)c4c2CC[N+](C)(CC(=O)OC)C4)OCO3)cc1OC	ZINC000009299943	520847187	/nfs/dbraw/zinc/84/71/87/520847187.db2.gz	XZJFUHGPHLJXLY-VQHVLOKHSA-N	1	0	498.552	3.403	40	30		JGEBRO
C=C(C)CN1c2ccccc2[C@]2([NH2+][C@@H](CCSC)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O	ZINC000100162260	569754319	/nfs/dbraw/zinc/75/43/19/569754319.db2.gz	LJQKSAIRVJCXHL-PGTSUSQTSA-N	1	0	475.614	3.331	40	30		JGEBRO
CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCC[NH+](C)C)o2)cc1	ZINC000036628103	569779059	/nfs/dbraw/zinc/77/90/59/569779059.db2.gz	PNDIUPBWTSMEMZ-UHFFFAOYSA-N	1	0	453.568	3.398	40	30		JGEBRO
C=C(C)CN1c2ccccc2[C@]2([NH2+][C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@H]32)C1=O	ZINC000012363806	518607206	/nfs/dbraw/zinc/60/72/06/518607206.db2.gz	GTAAQHYWQCKRKT-GGISIDAXSA-N	1	0	461.587	3.335	40	30		JGEBRO
C=CCN(Cc1ccc(C(=O)NCCC[NH+](C)C)cc1)S(=O)(=O)c1ccc(Cl)cc1	ZINC000224482626	569945879	/nfs/dbraw/zinc/94/58/79/569945879.db2.gz	HENRDPZBDYDIEQ-UHFFFAOYSA-N	1	0	450.004	3.398	40	30		JGEBRO
COc1ccc(N=C2NC(=O)/C(=C/c3cc([N+](=O)[O-])ccc3N3CC[NH+](C)CC3)S2)cc1	ZINC000409008634	570098737	/nfs/dbraw/zinc/09/87/37/570098737.db2.gz	ZBGWAEIEVPQKTQ-ZHZULCJRSA-N	1	0	453.524	3.247	40	30		JGEBRO
C=C(C)CN1c2ccccc2[C@]2([NH2+][C@@H](CCSC)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)C1=O	ZINC000012363787	518607850	/nfs/dbraw/zinc/60/78/50/518607850.db2.gz	LJQKSAIRVJCXHL-ONLLFZDPSA-N	1	0	475.614	3.331	40	30		JGEBRO
COc1ccc(C[N@H+](CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]32)cc1OC	ZINC000009286686	555060488	/nfs/dbraw/zinc/06/04/88/555060488.db2.gz	ODXRMYXJGOGYEL-JJKQGLOWSA-N	1	0	473.610	3.415	40	30		JGEBRO
C=CCN1C(=O)[C@@]2(SC1=S)[C@H](c1cccs1)C[N@@H+](C)[C@]21c2cc(OC)ccc2N(C)C1=O	ZINC000067189429	569677253	/nfs/dbraw/zinc/67/72/53/569677253.db2.gz	KRPQOPDMBHSFMP-GMWOSMDTSA-N	1	0	485.656	3.443	40	30		JGEBRO
C=C(C)CN1c2ccccc2[C@@]2([NH2+][C@@H](CCSC)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O	ZINC000100162257	569754304	/nfs/dbraw/zinc/75/43/04/569754304.db2.gz	LJQKSAIRVJCXHL-WAHZDWKKSA-N	1	0	475.614	3.331	40	30		JGEBRO
C=CCOc1c(Br)cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cc1OC	ZINC000016195404	519001107	/nfs/dbraw/zinc/00/11/07/519001107.db2.gz	PSLRKBFFULQSHS-UHFFFAOYSA-N	1	0	455.374	3.002	40	30		JGEBRO
COc1ccc(C[N@H+](CCCO)C[C@H]2C(=O)O[C@@H]3C[C@]4(C)CCC[C@@]5(CO5)[C@@H]4C[C@H]32)cc1OC	ZINC000009286683	555060498	/nfs/dbraw/zinc/06/04/98/555060498.db2.gz	ODXRMYXJGOGYEL-UYPQCDRRSA-N	1	0	473.610	3.415	40	30		JGEBRO
C/C(=N\[NH+]=C(N)N)[C@@H](C[NH+]1CCCCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000031841524	556408876	/nfs/dbraw/zinc/40/88/76/556408876.db2.gz	AQPJMCDVXOBJBK-CNSZDYTCSA-N	1	0	461.566	3.382	40	30		JGEBRO
C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000020612363	195186020	/nfs/dbraw/zinc/18/60/20/195186020.db2.gz	HKCGPXDYAIWCMR-LHVWDQROSA-N	1	0	468.594	3.060	40	30		JGEBRO
COc1ccc(C[N@H+](CCCO)C[C@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@H]32)cc1OC	ZINC000035225535	569678503	/nfs/dbraw/zinc/67/85/03/569678503.db2.gz	ODXRMYXJGOGYEL-PKZHYYAPSA-N	1	0	473.610	3.415	40	30		JGEBRO
C(=N/CCCN1CC[NH+](CCC/N=C/c2ccc3c(c2)OCO3)CC1)\c1ccc2c(c1)OCO2	ZINC000104067866	569840279	/nfs/dbraw/zinc/84/02/79/569840279.db2.gz	YTLGFZCNZPURJH-XUIWWLCJSA-N	1	0	464.566	3.080	40	30		JGEBRO
CCOC(=O)CCN(C(=O)c1ccc2c(c1)nc(CNc1ccc(C=[NH+]N)cc1)n2C)c1ccccn1	ZINC000255004330	570106414	/nfs/dbraw/zinc/10/64/14/570106414.db2.gz	YZWQGHCTBHWQCP-UHFFFAOYSA-N	1	0	499.575	3.473	40	30		JGEBRO
C=C(C)CN1c2ccccc2[C@]2([NH2+][C@@H](CCSC)[C@H]3C(=O)N(c4ccccc4)C(=O)[C@@H]32)C1=O	ZINC000096299599	130053137	/nfs/dbraw/zinc/05/31/37/130053137.db2.gz	GTAAQHYWQCKRKT-BLJFENDVSA-N	1	0	461.587	3.335	40	30		JGEBRO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@@H]2c2ccc(OC)cc2OC)cc1	ZINC000019972716	555574389	/nfs/dbraw/zinc/57/43/89/555574389.db2.gz	DMTYSCKZWZOEAI-JOCHJYFZSA-N	1	0	454.523	3.242	40	30		JGEBRO
C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000020612366	195185893	/nfs/dbraw/zinc/18/58/93/195185893.db2.gz	HKCGPXDYAIWCMR-NVLKBQSFSA-N	1	0	468.594	3.060	40	30		JGEBRO
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2cc(OC)ccc2OC)OCO3)C1	ZINC000008964511	554838420	/nfs/dbraw/zinc/83/84/20/554838420.db2.gz	HYDBVERIPJGJBI-SOFGYWHQSA-N	1	0	484.525	3.013	40	30		JGEBRO
COc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+](C)C)[C@H]2c2ccc(OC)cc2OC)cc1	ZINC000019972717	555574317	/nfs/dbraw/zinc/57/43/17/555574317.db2.gz	DMTYSCKZWZOEAI-QFIPXVFZSA-N	1	0	454.523	3.242	40	30		JGEBRO
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(OC)cc2)OCO3)C1	ZINC000008964483	554838543	/nfs/dbraw/zinc/83/85/43/554838543.db2.gz	JNIQKAMZVVFCTH-JXMROGBWSA-N	1	0	454.499	3.004	40	30		JGEBRO
N#Cc1cccc(C[N@@H+]2C[C@H]3C[C@H](Cn4c(=O)c(NS(=O)(=O)c5cccc(F)c5)ccc43)C2)c1	ZINC000003841487	194363586	/nfs/dbraw/zinc/36/35/86/194363586.db2.gz	PBOWGDXPIMUWBO-VQTJNVASSA-N	1	0	478.549	3.279	40	30	biogenic,in-vitro	JGEBRO
CCCCOC(=O)c1ccc(NC(=O)C[C@H]2N=C(NC(=[NH2+])Nc3ccc(C)cc3)NC2=O)cc1	ZINC000022607449	520723012	/nfs/dbraw/zinc/72/30/12/520723012.db2.gz	MUCOXVMWVLTUAX-LJQANCHMSA-N	1	0	464.526	3.211	40	30		JGEBRO
COC(=O)C[N+]1(C)CCc2c(c(OC)c3c(c2C(=O)/C=C/c2ccc(OC)cc2OC)OCO3)C1	ZINC000009046733	523362299	/nfs/dbraw/zinc/36/22/99/523362299.db2.gz	ZNTFNJSRIWXRLN-VQHVLOKHSA-N	1	0	484.525	3.013	40	30		JGEBRO