smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@H](C)N(CCCC[N+](C)(C)C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1	ZINC000031424756	717119963	/nfs/dbraw/zinc/11/99/63/717119963.db2.gz	BTYVRKIQUMBSDY-HXUWFJFHSA-N	1	0	453.050	6.282	10	5		JKBERO
CCc1ccc(C[N@@+]2(C)[C@@H]3CC[C@H]2C[C@@H](OC(=O)[C@H](c2ccccc2)C2CCCCC2)C3)cc1	ZINC000725423640	717188818	/nfs/dbraw/zinc/18/88/18/717188818.db2.gz	IICLEUNIVXCQPB-UNOUFDOVSA-N	1	0	460.682	6.796	10	5		JKBERO
CCC(CC)Cc1ccc(C[N@@+]2(C)[C@@H]3CC[C@H]2C[C@@H](OC(=O)[C@@H](CO)c2ccccc2)C3)cc1	ZINC000725434559	717188960	/nfs/dbraw/zinc/18/89/60/717188960.db2.gz	UKOZSNRTMHHTDJ-QHPYGSKZSA-N	1	0	464.670	5.625	10	5		JKBERO
O=C(Nc1nc2cc(C[NH+]3CCCCC3)ccc2n1-c1ccccc1)c1cccc([N+](=O)[O-])c1	ZINC000038400974	563134257	/nfs/dbraw/zinc/13/42/57/563134257.db2.gz	IEOZVBDPTHRYGK-UHFFFAOYSA-N	1	0	455.518	5.172	10	5	in-vitro	JKBERO
Cc1c2c(Sc3nc4ccccc4[nH]3)n3c4ccccc4[nH+]c3n2ccc1OCC(F)(F)F	ZINC000077272303	569705348	/nfs/dbraw/zinc/70/53/48/569705348.db2.gz	BJRFQGDDNNBKOB-UHFFFAOYSA-N	1	0	467.476	6.017	10	5	in-vitro	JKBERO
CC[N+](C)(CC)CCOC(=O)c1ccc(NC(=O)c2ccccc2OCCc2ccccc2)cc1	ZINC000033755505	717121833	/nfs/dbraw/zinc/12/18/33/717121833.db2.gz	IKRFYWWLBFBGKC-UHFFFAOYSA-O	1	0	475.609	5.204	10	5		JKBERO
CC[N+](C)(CC)CCOC(=O)c1ccc(NC(=O)c2ccccc2OCCCc2ccccc2)cc1	ZINC000033755499	717122215	/nfs/dbraw/zinc/12/22/15/717122215.db2.gz	IZNDWZBQDPOXGX-UHFFFAOYSA-O	1	0	489.636	5.594	10	5		JKBERO
Cc1cc(C)c(OC[C@@H](O)C[N+]2(Cc3ccc(Cl)c(Cl)c3)CCCCCC2)c(C)c1	ZINC000256029761	717174637	/nfs/dbraw/zinc/17/46/37/717174637.db2.gz	DTCROXKCCJETDE-QFIPXVFZSA-N	1	0	451.458	6.249	10	5		JKBERO
CC[NH+](CC)CCC[C@H](C)Nc1nc(/C=C/c2ccc([N+](=O)[O-])o2)nc2cc(Cl)ccc21	ZINC000033957051	520636756	/nfs/dbraw/zinc/63/67/56/520636756.db2.gz	QVACEKKZQPICRE-YHVDPYDOSA-N	1	0	457.962	5.877	10	5		JKBERO
CC[NH+](CC)CCC[C@H](C)Nc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2c(Cl)cccc12	ZINC000012411612	555976775	/nfs/dbraw/zinc/97/67/75/555976775.db2.gz	CUTHIHXHDKAAQO-QCUIPMNBSA-N	1	0	468.001	6.284	10	5		JKBERO
CC(C)[NH+](C(C)C)P(O[C@H](C)c1ccccc1[N+](=O)[O-])O[C@@H](C)c1ccccc1[N+](=O)[O-]	ZINC000022052391	555866343	/nfs/dbraw/zinc/86/63/43/555866343.db2.gz	NHOJISHKGBWJKJ-NUXNOFKDSA-N	1	0	463.471	6.704	10	5	in-vitro	JKBERO
CC(C)[NH+](C(C)C)P(O[C@@H](C)c1ccccc1[N+](=O)[O-])O[C@@H](C)c1ccccc1[N+](=O)[O-]	ZINC000022052386	555866350	/nfs/dbraw/zinc/86/63/50/555866350.db2.gz	NHOJISHKGBWJKJ-ROUUACIJSA-N	1	0	463.471	6.704	10	5	in-vitro	JKBERO
Nc1cc2nc3cc(Nc4ccccc4)c(Nc4ccccc4)cc3[n+](-c3ccccc3)c2cc1N	ZINC000025668765	556229072	/nfs/dbraw/zinc/22/90/72/556229072.db2.gz	LEVWPOFWBQVLNQ-UHFFFAOYSA-O	1	0	469.572	6.316	10	5		JKBERO
C[N@@+]1(Cc2ccc(Cl)cc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@](O)(c1ccccc1)c1ccc(N)cc1)C2	ZINC000725421342	717188847	/nfs/dbraw/zinc/18/88/47/717188847.db2.gz	HZHYFWYOLKQPGN-XOGWSTNCSA-N	1	0	492.039	5.042	10	5		JKBERO
O=C(OCC[NH+]1CCCCCC1)C1(Cc2ccc([N+](=O)[O-])cc2)c2ccccc2-c2ccccc21	ZINC000013864179	563003841	/nfs/dbraw/zinc/00/38/41/563003841.db2.gz	DEZGOPRIDWWAEB-UHFFFAOYSA-N	1	0	470.569	5.523	10	5		JKBERO
CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CC[NH+](CCC(c2ccccc2)c2ccccc2)CC1	ZINC000028336281	563059938	/nfs/dbraw/zinc/05/99/38/563059938.db2.gz	MNSMUFDWZBKPPP-UHFFFAOYSA-N	1	0	457.574	5.353	10	5		JKBERO
CC[C@H](C)N(CCCC[N+](C)(C)C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1	ZINC000031424757	717119700	/nfs/dbraw/zinc/11/97/00/717119700.db2.gz	BTYVRKIQUMBSDY-FQEVSTJZSA-N	1	0	453.050	6.282	10	5		JKBERO
Cc1cc(C)c(OC[C@@H](O)C[N+]2(Cc3ccc(Cl)cc3Cl)CCCCCC2)c(C)c1	ZINC000256030368	717174642	/nfs/dbraw/zinc/17/46/42/717174642.db2.gz	NPKMPMNJOAHSIR-QHCPKHFHSA-N	1	0	451.458	6.249	10	5		JKBERO
c1ccc(C[N+]2(Cc3ccccc3)CC[C@@H](c3ccccc3)[C@H](COc3ccc4c(c3)OCO4)C2)cc1	ZINC000504791983	717183214	/nfs/dbraw/zinc/18/32/14/717183214.db2.gz	UVZHFUZKCAUPHH-SMCANUKXSA-N	1	0	492.639	6.815	10	5		JKBERO
CCC(CC)Cc1ccc(C[N@+]2(C)[C@@H]3CC[C@H]2C[C@@H](OC(=O)[C@@H](CO)c2ccccc2)C3)cc1	ZINC000725434561	717188926	/nfs/dbraw/zinc/18/89/26/717188926.db2.gz	UKOZSNRTMHHTDJ-VLVSLWAVSA-N	1	0	464.670	5.625	10	5		JKBERO
CC[NH+](CC)CCC[C@@H](C)Nc1nc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2c(Cl)cccc12	ZINC000009057039	554876093	/nfs/dbraw/zinc/87/60/93/554876093.db2.gz	CUTHIHXHDKAAQO-IYICPGQYSA-N	1	0	468.001	6.284	10	5		JKBERO
CCc1ccc(C[N@@+]2(C)[C@@H]3CC[C@H]2C[C@@H](OC(=O)[C@@H](c2ccccc2)C2CCCCC2)C3)cc1	ZINC000725423638	717188686	/nfs/dbraw/zinc/18/86/86/717188686.db2.gz	IICLEUNIVXCQPB-DEXIMPRPSA-N	1	0	460.682	6.796	10	5		JKBERO
CCC(CC)Cc1ccc(C[N@+]2(C)[C@@H]3CC[C@H]2C[C@@H](OC(=O)[C@H](CO)c2ccccc2)C3)cc1	ZINC000725434560	717188728	/nfs/dbraw/zinc/18/87/28/717188728.db2.gz	UKOZSNRTMHHTDJ-UJPMWDSZSA-N	1	0	464.670	5.625	10	5		JKBERO
CC(C)[NH+](C(C)C)P(O[C@H](C)c1ccccc1[N+](=O)[O-])O[C@H](C)c1ccccc1[N+](=O)[O-]	ZINC000022052399	555866323	/nfs/dbraw/zinc/86/63/23/555866323.db2.gz	NHOJISHKGBWJKJ-QZTJIDSGSA-N	1	0	463.471	6.704	10	5	in-vitro	JKBERO
CC[C@H]1C[N@+]2(Cc3c4ccccc4cc4ccccc43)CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccccc21	ZINC000606223414	717186076	/nfs/dbraw/zinc/18/60/76/717186076.db2.gz	GZSMPQVIYQJSBM-BOMLYLDVSA-N	1	0	487.667	7.410	10	5		JKBERO
CC[N+](C)(CC)CCOC(=O)c1ccc(NC(=O)c2ccccc2OCc2ccccc2)cc1	ZINC000033755498	717121515	/nfs/dbraw/zinc/12/15/15/717121515.db2.gz	FEKJPBJNOFDJFU-UHFFFAOYSA-O	1	0	461.582	5.161	10	5		JKBERO
C(=C/c1ccccc1)\C[N+]1(C/C=C\c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1	ZINC000101322214	717144774	/nfs/dbraw/zinc/14/47/74/717144774.db2.gz	QXZCSGDPXZSPCP-LRVMPXQBSA-N	1	0	485.695	7.335	10	5		JKBERO
Cc1cc(C)c(OC[C@H](O)C[N+]2(Cc3ccc(Cl)c(Cl)c3)CCCCCC2)c(C)c1	ZINC000256029760	717174603	/nfs/dbraw/zinc/17/46/03/717174603.db2.gz	DTCROXKCCJETDE-JOCHJYFZSA-N	1	0	451.458	6.249	10	5		JKBERO
CCc1ccc(C[N@@+]2(C)[C@@H]3CC[C@H]2C[C@H](OC(=O)[C@@H](c2ccccc2)C2CCCCC2)C3)cc1	ZINC000725423639	717189002	/nfs/dbraw/zinc/18/90/02/717189002.db2.gz	IICLEUNIVXCQPB-QEIYHMDRSA-N	1	0	460.682	6.796	10	5		JKBERO
CCN(CC)c1ccc2nc3c(cc(Oc4nc(Cl)nc(Cl)n4)c4ccccc43)[o+]c2c1	ZINC000022057257	555867324	/nfs/dbraw/zinc/86/73/24/555867324.db2.gz	YOQQBHHRXZJVFM-UHFFFAOYSA-N	1	0	467.336	5.182	10	5	in-vitro	JKBERO
Cc1ccccc1C(=O)Nc1cc2c(cc1NC(=O)c1ccccc1C)[n+](=O)c1ccccc1n2O	ZINC000048524503	569846150	/nfs/dbraw/zinc/84/61/50/569846150.db2.gz	ZWWHDRVKUCFQIG-UHFFFAOYSA-O	1	0	479.516	5.068	10	5		JKBERO
C(=C\c1ccccc1)\C[N+]1(C/C=C\c2ccccc2)CCN(C(c2ccccc2)c2ccccc2)CC1	ZINC000101322212	717144894	/nfs/dbraw/zinc/14/48/94/717144894.db2.gz	QXZCSGDPXZSPCP-AXPXABNXSA-N	1	0	485.695	7.335	10	5		JKBERO
Cc1cc(C)c(OC[C@H](O)C[N+]2(Cc3ccc(Cl)cc3Cl)CCCCCC2)c(C)c1	ZINC000256030367	717174461	/nfs/dbraw/zinc/17/44/61/717174461.db2.gz	NPKMPMNJOAHSIR-HSZRJFAPSA-N	1	0	451.458	6.249	10	5		JKBERO
C[N@@+]1(Cc2ccc(Cl)cc2)[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@](O)(c1ccccc1)c1ccc(N)cc1)C2	ZINC000725421339	717188557	/nfs/dbraw/zinc/18/85/57/717188557.db2.gz	HZHYFWYOLKQPGN-FFGPWFRISA-N	1	0	492.039	5.042	10	5		JKBERO
CCc1ccc(C[N@@+]2(C)[C@@H]3CC[C@H]2C[C@H](OC(=O)[C@H](c2ccccc2)C2CCCCC2)C3)cc1	ZINC000725423641	717188659	/nfs/dbraw/zinc/18/86/59/717188659.db2.gz	IICLEUNIVXCQPB-WDXLVENBSA-N	1	0	460.682	6.796	10	5		JKBERO
CCC(CC)Cc1ccc(C[N@@+]2(C)[C@@H]3CC[C@H]2C[C@@H](OC(=O)[C@H](CO)c2ccccc2)C3)cc1	ZINC000725434558	717188767	/nfs/dbraw/zinc/18/87/67/717188767.db2.gz	UKOZSNRTMHHTDJ-HRTQWJDESA-N	1	0	464.670	5.625	10	5		JKBERO
C[N@@+]1(Cc2ccc(Cl)cc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@@](O)(c1ccccc1)c1ccc(N)cc1)C2	ZINC000725421341	717188875	/nfs/dbraw/zinc/18/88/75/717188875.db2.gz	HZHYFWYOLKQPGN-MRMLZDRUSA-N	1	0	492.039	5.042	10	5		JKBERO
C[N@@+]1(Cc2ccc(Cl)cc2)[C@@H]2CC[C@H]1C[C@H](OC(=O)[C@@](O)(c1ccccc1)c1ccc(N)cc1)C2	ZINC000725421336	717188877	/nfs/dbraw/zinc/18/88/77/717188877.db2.gz	HZHYFWYOLKQPGN-APJZEPBTSA-N	1	0	492.039	5.042	10	5		JKBERO