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)C1=c2oc(=O)/c(=C\c3ccc([N+](=O)[O-])cc3)n2-c2oc(N)nc2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020220448	553616070	/nfs/dbraw/zinc/61/60/70/553616070.db2.gz	UNOYQHWCHYMZBX-AAGJOFLKSA-N	0	0	505.399	1.115	10	5		KDBERN
COC(=O)C1=c2oc(=O)/c(=C\c3ccc([N+](=O)[O-])cc3)n2-c2oc(N)nc2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020220449	553616050	/nfs/dbraw/zinc/61/60/50/553616050.db2.gz	UNOYQHWCHYMZBX-KMPOOHAWSA-N	0	0	505.399	1.115	10	5		KDBERN
CCOC(=O)[C@@H](Cc1cccc([N+](=O)[O-])c1OC)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000020609184	553678127	/nfs/dbraw/zinc/67/81/27/553678127.db2.gz	CSWGBEOAVXPNIR-QGZVFWFLSA-N	0	0	522.536	1.260	10	5		KDBERN
CCOC(=O)[C@H](Cc1cccc([N+](=O)[O-])c1OC)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1	ZINC000020609185	553678138	/nfs/dbraw/zinc/67/81/38/553678138.db2.gz	CSWGBEOAVXPNIR-KRWDZBQOSA-N	0	0	522.536	1.260	10	5		KDBERN
CC(=O)OC[C@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000044699240	554302788	/nfs/dbraw/zinc/30/27/88/554302788.db2.gz	QRNIUQCWYQOPLO-OBKDMQGPSA-N	0	0	503.844	1.710	10	5	in-vitro	KDBERN
CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2Cl)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000044699242	554302752	/nfs/dbraw/zinc/30/27/52/554302752.db2.gz	QRNIUQCWYQOPLO-OUUBHVDSSA-N	0	0	503.844	1.710	10	5	in-vitro	KDBERN
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)OC)C(C)C)C(C)C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000071788478	553639335	/nfs/dbraw/zinc/63/93/35/553639335.db2.gz	YGNDTXOWHIHGPB-BNELBPEVSA-N	0	0	634.731	1.804	10	5		KDBERN
COC(=O)[C@@H]1O[C@H](Oc2ccccc2C(=O)Nc2ncc([N+](=O)[O-])s2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000077303221	553661969	/nfs/dbraw/zinc/66/19/69/553661969.db2.gz	JZMCAGQTKJRRDM-DIGZUXTDSA-N	0	0	581.512	1.375	10	5	in-vitro	KDBERN
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](O[C@H]2[C@@H](Oc3ccc([N+](=O)[O-])cc3)O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@@H]2O)O[C@H]1C	ZINC000077311782	553663028	/nfs/dbraw/zinc/66/30/28/553663028.db2.gz	XCTRVDVYYTYELV-HQVAYZEDSA-N	0	0	677.612	1.202	10	5	in-vitro	KDBERN
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](O[C@H]2[C@@H](Oc3ccc([N+](=O)[O-])cc3)O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@@H]2O)O[C@H]1C	ZINC000077311784	553663055	/nfs/dbraw/zinc/66/30/55/553663055.db2.gz	XCTRVDVYYTYELV-ODNKWTBRSA-N	0	0	677.612	1.202	10	5	in-vitro	KDBERN
CC(=O)OC[C@H]1O[C@H](O[C@H]2[C@@H]3OC4(CCCCC4)OC[C@H]3O[C@@H](Oc3ccc([N+](=O)[O-])cc3)[C@H]2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077311837	553663418	/nfs/dbraw/zinc/66/34/18/553663418.db2.gz	PFVIMOHQGFNKCN-JXKBUMJTSA-N	0	0	711.670	1.604	10	5	in-vitro	KDBERN
CC(=O)CCC(=O)O[C@@H]1[C@@H](CO)O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(=O)CCC(C)=O)[C@H]1OC(=O)CCC(C)=O	ZINC000077311848	553663402	/nfs/dbraw/zinc/66/34/02/553663402.db2.gz	JULVKQQWDHHEIE-GZCVLSHOSA-N	0	0	595.554	1.534	10	5	in-vitro	KDBERN
O=C([O-])[C@H]1O[C@@H]([N+]23CCC(CC2)[C@@H](OC(=O)N2CCc4ccccc4[C@@H]2c2ccccc2)C3)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077313071	553664241	/nfs/dbraw/zinc/66/42/41/553664241.db2.gz	DWEUKTDDWGFPKH-DMUZNFSWSA-O	0	0	539.605	1.272	10	5	in-vitro	KDBERN
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H]3O[C@@H](c4ccccc4)OC[C@H]3O[C@H]2Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000094313176	553696925	/nfs/dbraw/zinc/69/69/25/553696925.db2.gz	APYFCGBWFSVXEH-ANLAPEFHSA-N	0	0	719.649	1.642	10	5		KDBERN
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H]3O[C@H](c4ccccc4)OC[C@H]3O[C@H]2Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000094313177	553696882	/nfs/dbraw/zinc/69/68/82/553696882.db2.gz	APYFCGBWFSVXEH-FNNCOVKBSA-N	0	0	719.649	1.642	10	5		KDBERN
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000094313178	553696899	/nfs/dbraw/zinc/69/68/99/553696899.db2.gz	GYMFXNXGGJWCSZ-RZYZRQSJSA-N	0	0	719.649	1.642	10	5		KDBERN
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](Oc3ccc([N+](=O)[O-])cc3)O[C@@H]3CO[C@H](c4ccccc4)O[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000094313179	553696961	/nfs/dbraw/zinc/69/69/61/553696961.db2.gz	GYMFXNXGGJWCSZ-QTYCMMTFSA-N	0	0	719.649	1.642	10	5		KDBERN
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](Oc3ccc([N+](=O)[O-])cc3)O[C@@H]3CO[C@@H](c4ccccc4)O[C@H]3[C@@H]2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000094313183	553696949	/nfs/dbraw/zinc/69/69/49/553696949.db2.gz	APYFCGBWFSVXEH-LTEQIBTRSA-N	0	0	719.649	1.642	10	5		KDBERN
COc1c(OC(C)=O)cc2c(=O)oc3c(OC(C)=O)c(O[C@@H]4OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)cc4c(=O)oc1c2c43	ZINC000096023702	553723404	/nfs/dbraw/zinc/72/34/04/553723404.db2.gz	XCYZWKHIXQPGLC-UTDRCCHHSA-N	0	0	658.521	1.880	10	5		KDBERN
CC(=O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](Oc3ccc([N+](=O)[O-])cc3)O[C@@H]3CO[C@H](c4ccccc4)O[C@H]3[C@@H]2O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000097977686	553975197	/nfs/dbraw/zinc/97/51/97/553975197.db2.gz	APYFCGBWFSVXEH-XTEUJMAMSA-N	0	0	719.649	1.642	10	5		KDBERN
CCOC(=O)c1c(N)/c(=C\c2cccc([N+](=O)[O-])c2)c2n1C(=O)[C@@H](c1cccc([N+](=O)[O-])c1)SC=2C(N)=O	ZINC000103976988	571370702	/nfs/dbraw/zinc/37/07/02/571370702.db2.gz	RJSFLCCSIIBYTI-NXZBIGBUSA-N	0	0	537.510	1.614	10	5		KDBERN
CCOC(=O)c1c(N)/c(=C\c2cccc([N+](=O)[O-])c2)c2n1C(=O)[C@H](c1cccc([N+](=O)[O-])c1)SC=2C(N)=O	ZINC000103976994	571370697	/nfs/dbraw/zinc/37/06/97/571370697.db2.gz	RJSFLCCSIIBYTI-QGRTWZNFSA-N	0	0	537.510	1.614	10	5		KDBERN
COC(=O)c1c(N)/c(=C\c2cccc([N+](=O)[O-])c2)c2n1C(=O)[C@@H](c1cccc([N+](=O)[O-])c1)SC=2C(N)=O	ZINC000103977003	571370691	/nfs/dbraw/zinc/37/06/91/571370691.db2.gz	PIDFWJCMZIZZMO-RNYZQXAPSA-N	0	0	523.483	1.224	10	5		KDBERN
COC(=O)c1c(N)/c(=C\c2cccc([N+](=O)[O-])c2)c2n1C(=O)[C@H](c1cccc([N+](=O)[O-])c1)SC=2C(N)=O	ZINC000103977008	571370634	/nfs/dbraw/zinc/37/06/34/571370634.db2.gz	PIDFWJCMZIZZMO-POUQMFDLSA-N	0	0	523.483	1.224	10	5		KDBERN
CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc([N+](=O)[O-])cc3)n2-c2oc(N)nc2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000105220033	571391991	/nfs/dbraw/zinc/39/19/91/571391991.db2.gz	ALOJZVODDZFKRW-ABPVARSCSA-N	0	0	519.426	1.505	10	5		KDBERN
CCOC(=O)C1=c2oc(=O)/c(=C\c3ccc([N+](=O)[O-])cc3)n2-c2oc(N)nc2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000105220037	571391998	/nfs/dbraw/zinc/39/19/98/571391998.db2.gz	ALOJZVODDZFKRW-YTBHAWNYSA-N	0	0	519.426	1.505	10	5		KDBERN
O=C([O-])[C@@H]1O[C@H]([N+]23CCC(CC2)[C@@H](OC(=O)N2CCc4ccccc4[C@@H]2c2ccccc2)C3)[C@H](O)[C@H](O)[C@H]1O	ZINC000106039002	717147659	/nfs/dbraw/zinc/14/76/59/717147659.db2.gz	DWEUKTDDWGFPKH-XSGQQOQXSA-O	0	0	539.605	1.272	10	5		KDBERN
O=C([O-])[C@H]1O[C@H]([N+]23CCC(CC2)[C@@H](OC(=O)N2CCc4ccccc4[C@@H]2c2ccccc2)C3)[C@H](O)[C@H](O)[C@H]1O	ZINC000106039010	717147771	/nfs/dbraw/zinc/14/77/71/717147771.db2.gz	DWEUKTDDWGFPKH-HCUQEIJWSA-O	0	0	539.605	1.272	10	5		KDBERN
C[N+]1([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@@H]2O)CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	ZINC000504595270	717183509	/nfs/dbraw/zinc/18/35/09/717183509.db2.gz	LQIYQWUFVYHRTJ-DXGJXXFVSA-O	0	0	504.947	1.178	10	5		KDBERN
C[N+]1([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@H](O)[C@H]2O)CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	ZINC000504595271	717183349	/nfs/dbraw/zinc/18/33/49/717183349.db2.gz	LQIYQWUFVYHRTJ-OZOVBHBASA-O	0	0	504.947	1.178	10	5		KDBERN
C[N+]1([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]2O)CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	ZINC000504595272	717183223	/nfs/dbraw/zinc/18/32/23/717183223.db2.gz	LQIYQWUFVYHRTJ-UNRHHUQTSA-O	0	0	504.947	1.178	10	5		KDBERN
C[N+]1([C@@H]2O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@H]2O)CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1	ZINC000504595273	717183465	/nfs/dbraw/zinc/18/34/65/717183465.db2.gz	LQIYQWUFVYHRTJ-WKHGPKRUSA-O	0	0	504.947	1.178	10	5		KDBERN
O=C([O-])[C@@H]1O[C@@H]([N+]23CCC(CC2)[C@@H](OC(=O)N2CCc4ccccc4[C@H]2c2ccccc2)C3)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000575417452	717184205	/nfs/dbraw/zinc/18/42/05/717184205.db2.gz	DWEUKTDDWGFPKH-NPUYPLLPSA-O	0	0	539.605	1.272	10	5		KDBERN
O=C([O-])[C@@H]1O[C@@H]([N+]23CCC(CC2)[C@@H](OC(=O)N2CCc4ccccc4[C@H]2c2ccccc2)C3)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000575417453	717184341	/nfs/dbraw/zinc/18/43/41/717184341.db2.gz	DWEUKTDDWGFPKH-PKDRZLBISA-O	0	0	539.605	1.272	10	5		KDBERN
O=C([O-])[C@@H]1O[C@@H]([N+]23CCC(CC2)[C@@H](OC(=O)N2CCc4ccccc4[C@H]2c2ccccc2)C3)[C@H](O)[C@H](O)[C@@H]1O	ZINC000575417454	717184356	/nfs/dbraw/zinc/18/43/56/717184356.db2.gz	DWEUKTDDWGFPKH-ZQQSMXPOSA-O	0	0	539.605	1.272	10	5		KDBERN