smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)[C@@H](C(=O)O[C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)[N+]2(C)C)c1ccccc1	ZINC000103231437	205988902	/nfs/dbraw/zinc/98/89/02/205988902.db2.gz	LIZALLLKCNKGDD-MCEUPANISA-N	1	0	360.430	1.634	1	5		FDBFRO
O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1CCN1CC[NH2+]CC1	ZINC000006094445	204237417	/nfs/dbraw/zinc/23/74/17/204237417.db2.gz	SZQZTOAVOAEJBX-UHFFFAOYSA-N	1	0	354.366	1.249	1	5		FDBFRO
O=C(NCCN1CC[NH2+]CC1)c1cnc2c3ccccc3ccc2c1O	ZINC000040845094	205083570	/nfs/dbraw/zinc/08/35/70/205083570.db2.gz	OICLWTRHHXEABW-UHFFFAOYSA-N	1	0	350.422	1.316	1	5		FDBFRO
C[C@@H]1CN(C2=C(Cl)C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)CC[NH2+]1	ZINC000064669607	205302687	/nfs/dbraw/zinc/30/26/87/205302687.db2.gz	LPRSHQMQHDBICG-SECBINFHSA-N	1	0	350.762	1.212	1	5		FDBFRO
CC(CO)(CO)[NH2+]C[C@@H](O)COc1cccc2c(=O)c3ccccc3oc12	ZINC000040411792	205070080	/nfs/dbraw/zinc/07/00/80/205070080.db2.gz	TZEMJQAAXQUFLH-CYBMUJFWSA-N	1	0	373.405	1.019	1	5		FDBFRO
C[N+]1(CC2CC2)[C@@H]2C[C@@H](OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000100659845	717143735	/nfs/dbraw/zinc/14/37/35/717143735.db2.gz	QVVOZYKELHAIPX-NQNPYAFXSA-N	1	0	358.458	1.843	1	5		FDBFRO
COc1ccc2c(c1O)-c1c(c(CC[N+](C)(C)CO)cc(OC)c1O)C2=O	ZINC000238787911	717163503	/nfs/dbraw/zinc/16/35/03/717163503.db2.gz	ZAGLUBLOPGIVEQ-UHFFFAOYSA-O	1	0	374.413	1.895	1	5		FDBFRO
O=c1c2cc([N+](=O)[O-])ccc2nc(CN2CC[NH2+]CC2)n1-c1ccccc1	ZINC000169341274	209520721	/nfs/dbraw/zinc/52/07/21/209520721.db2.gz	QWQPBWFFBRYBEZ-UHFFFAOYSA-N	1	0	365.393	1.699	3	5		FDBFRO
CC[N+]1(CC)CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	ZINC000028005446	717114923	/nfs/dbraw/zinc/11/49/23/717114923.db2.gz	NGZPKDXNCYGGAC-CYBMUJFWSA-O	1	0	370.495	1.091	1	5		FDBFRO
C[NH+]1CCN(CCNC(=O)c2cnc3c4ccccc4ccc3c2O)CC1	ZINC000040953275	208275895	/nfs/dbraw/zinc/27/58/95/208275895.db2.gz	NMNGDIBSPHCHNY-UHFFFAOYSA-N	1	0	364.449	1.659	1	5		FDBFRO
CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N+](C)(C[C@H]2OC(C)=O)[C@H]3C1)OCO5	ZINC000040822817	717127730	/nfs/dbraw/zinc/12/77/30/717127730.db2.gz	PAZUNHBDXHNMHY-XNBQXLMUSA-N	1	0	358.414	1.902	1	5		FDBFRO
C[N+](C)(CCCn1ccnc1[N+](=O)[O-])CCCn1ccnc1[N+](=O)[O-]	ZINC000005762778	717101701	/nfs/dbraw/zinc/10/17/01/717101701.db2.gz	VFCDHIUVOLHPRB-UHFFFAOYSA-N	1	0	352.375	1.453	1	5		FDBFRO
C[N+](C)(C)[C@H](CNC(=O)c1nc(Cl)c(N)nc1N)Cc1ccccc1	ZINC000084587661	717135901	/nfs/dbraw/zinc/13/59/01/717135901.db2.gz	WKMUGWBDSUFRTN-LBPRGKRZSA-O	1	0	363.873	1.342	1	5		FDBFRO
COc1ccc([C@@H]2[C@@H](O)[C@H](OC(=O)C=C(C)C)[C@@H](CO)[N+]2(C)C)cc1	ZINC000070455464	717132939	/nfs/dbraw/zinc/13/29/39/717132939.db2.gz	JQGUPZMVAIXFHM-NXWXRZEISA-N	1	0	350.435	1.426	1	5		FDBFRO
O=[N+]([O-])c1ccc2c3c([nH]n2CC[NH2+]CCO)c2cc(O)ccc2nc31	ZINC000096901227	222136711	/nfs/dbraw/zinc/13/67/11/222136711.db2.gz	FNMAOAVZQDUTGZ-UHFFFAOYSA-N	1	0	355.354	1.867	1	5		FDBFRO
C/C=C(/C)C(=O)OC[C@@]1(O)CC[N+]2(C)CC[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000238761992	717162718	/nfs/dbraw/zinc/16/27/18/717162718.db2.gz	USPGRLYCAWSETE-YELZOJQSSA-N	1	0	352.451	1.728	1	5		FDBFRO
O=[N+]([O-])c1cn2c(n1)OC[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)c(O)c1)C2	ZINC000072179821	221451278	/nfs/dbraw/zinc/45/12/78/221451278.db2.gz	PNXWPVXTBHTLMJ-VIFPVBQESA-N	1	0	374.275	1.946	1	5		FDBFRO
C[n+]1c2ccccc2c(C[NH2+][C@@H](CCC(N)=O)C(=O)[O-])c2ccccc21	ZINC000017193386	211181841	/nfs/dbraw/zinc/18/18/41/211181841.db2.gz	LEMRSHXBHNWTCF-INIZCTEOSA-O	1	0	352.414	1.626	1	5		FDBFRO
CO[C@@H]1C=C[C@]23c4cc5c(cc4C[N+](C)(C[C@@H]2OC(C)=O)[C@@H]3C1)OCO5	ZINC000058522946	221120711	/nfs/dbraw/zinc/12/07/11/221120711.db2.gz	PAZUNHBDXHNMHY-QYYVQIJYSA-N	1	0	358.414	1.902	1	5		FDBFRO
C[n+]1c2ccccc2c(C[NH2+][C@H](CCC(N)=O)C(=O)[O-])c2ccccc21	ZINC000005883668	219703896	/nfs/dbraw/zinc/70/38/96/219703896.db2.gz	LEMRSHXBHNWTCF-MRXNPFEDSA-O	1	0	352.414	1.626	1	5		FDBFRO
CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N+](C)(C[C@@H]2OC(C)=O)[C@H]3C1)OCO5	ZINC000013604096	220078363	/nfs/dbraw/zinc/07/83/63/220078363.db2.gz	PAZUNHBDXHNMHY-UBTPUODOSA-N	1	0	358.414	1.902	1	5		FDBFRO
CC[N+]1(CC)CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	ZINC000028005450	220556526	/nfs/dbraw/zinc/55/65/26/220556526.db2.gz	NGZPKDXNCYGGAC-ZDUSSCGKSA-O	1	0	370.495	1.091	1	5		FDBFRO
CCOC(=O)c1c(=O)n(CC)c2nc(C)ccc2c1N1CC[N+](C)(C)CC1	ZINC000026385290	717114299	/nfs/dbraw/zinc/11/42/99/717114299.db2.gz	OFYBGNSXOYCKMB-UHFFFAOYSA-N	1	0	373.477	1.798	1	5		FDBFRO
CO[C@H]1C=C[C@]23c4cc5c(cc4C[N+](C)(C[C@@H]2OC(C)=O)[C@@H]3C1)OCO5	ZINC000169347263	206253308	/nfs/dbraw/zinc/25/33/08/206253308.db2.gz	PAZUNHBDXHNMHY-UCZMFNHNSA-N	1	0	358.414	1.902	1	5		FDBFRO
CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N+](C)(C[C@@H]2OC(C)=O)[C@@H]3C1)OCO5	ZINC000013604093	717108708	/nfs/dbraw/zinc/10/87/08/717108708.db2.gz	PAZUNHBDXHNMHY-XMOMLCBYSA-N	1	0	358.414	1.902	1	5		FDBFRO
O=[P@]1(N2CC[N+]3(CCN(Cc4ccccc4)CC3)CC2)NCCCO1	ZINC000040567092	205071264	/nfs/dbraw/zinc/07/12/64/205071264.db2.gz	GNEGDAAGTVXRPM-RUZDIDTESA-N	1	0	365.438	1.753	1	5		FDBFRO
CO[C@H]1C=C[C@@]23c4cc5c(cc4C[N+](C)(C[C@@H]2OC(C)=O)[C@H]3C1)OCO5	ZINC000013604094	204537939	/nfs/dbraw/zinc/53/79/39/204537939.db2.gz	PAZUNHBDXHNMHY-ISTLVISJSA-N	1	0	358.414	1.902	1	5		FDBFRO
C[NH+](C)CCNc1ccc2c(=O)[nH]c(=O)n3c4ccccc4c(=O)c1c23	ZINC000100834753	209218743	/nfs/dbraw/zinc/21/87/43/209218743.db2.gz	IACQCGGBMVTOIE-UHFFFAOYSA-N	1	0	350.378	1.066	1	5		FDBFRO
O=c1c2cc(Cl)ccc2n2nnc3ccc(NCC[NH2+]CCO)c1c32	ZINC000005732901	207114992	/nfs/dbraw/zinc/11/49/92/207114992.db2.gz	YLYRJTVBWDALAV-UHFFFAOYSA-N	1	0	357.801	1.481	1	5		FDBFRO
C[N+]12CC[C@]34c5ccccc5N5C(=O)C[C@@H]6OCC=C(C1)[C@@H](C[C@]32O)[C@@H]6[C@@H]54	ZINC000238756430	717162741	/nfs/dbraw/zinc/16/27/41/717162741.db2.gz	GKYGVZJKGMXQJI-LDQKFRDHSA-N	1	0	365.453	1.557	1	5		FDBFRO
CC(CO)(CO)[NH2+]C[C@H](O)COc1cccc2c(=O)c3ccccc3oc12	ZINC000040411789	208253515	/nfs/dbraw/zinc/25/35/15/208253515.db2.gz	TZEMJQAAXQUFLH-ZDUSSCGKSA-N	1	0	373.405	1.019	1	5		FDBFRO
CSCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)Nc1ccccc1[N+](=O)[O-]	ZINC000103257230	209250474	/nfs/dbraw/zinc/25/04/74/209250474.db2.gz	KAKWLPOMEJZSQE-FZMZJTMJSA-N	1	0	366.443	1.605	1	5		FDBFRO
CSCC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000103257225	209250989	/nfs/dbraw/zinc/25/09/89/209250989.db2.gz	OLYBOHOAVAYEMD-KBPBESRZSA-N	1	0	366.443	1.605	1	5		FDBFRO
C/C=C1/[C@H]2[C@]34CC[N+]2(C)C[C@H](O)[C@H]1C(C(=O)OC)=C3Nc1ccccc14	ZINC000238784013	717163740	/nfs/dbraw/zinc/16/37/40/717163740.db2.gz	BFADNSHROZHEAO-WQUNDBCPSA-O	1	0	353.442	1.947	1	5		FDBFRO
CC(C)n1c2ccccc2n(C(=O)NCCN2CC[N+](C)(C)CC2)c1=O	ZINC000013799450	211060330	/nfs/dbraw/zinc/06/03/30/211060330.db2.gz	LQGRULCDHIFVIG-UHFFFAOYSA-O	1	0	360.482	1.334	1	5		FDBFRO
CSCC[C@H]([NH3+])C(=O)N1CCC[C@@H]1C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000014965649	210234193	/nfs/dbraw/zinc/23/41/93/210234193.db2.gz	HQRJJHXKCFABSI-UONOGXRCSA-N	1	0	366.443	1.605	1	5		FDBFRO
CO[C@H]1C=C[C@@]23c4cc5c(cc4C[N+](C)(C[C@@H]2OC(C)=O)[C@@H]3C1)OCO5	ZINC000013604091	220078301	/nfs/dbraw/zinc/07/83/01/220078301.db2.gz	PAZUNHBDXHNMHY-YIFSMVBGSA-N	1	0	358.414	1.902	1	5		FDBFRO
C[N+]1(CC2CC2)[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12	ZINC000100014304	717141974	/nfs/dbraw/zinc/14/19/74/717141974.db2.gz	QVVOZYKELHAIPX-WVHCHWADSA-N	1	0	358.458	1.843	1	5	in-man	FDBFRO
C/C=C(\C)C(=O)O[C@@H]1CC[N+]2(C)CC[C@](O)(COC(=O)/C(C)=C\C)[C@H]12	ZINC000238733262	717162099	/nfs/dbraw/zinc/16/20/99/717162099.db2.gz	USPGRLYCAWSETE-BERNUSDOSA-N	1	0	352.451	1.728	1	5		FDBFRO
O=c1c2cc([N+](=O)[O-])ccc2nc(CN2CC[NH2+]CC2)n1-c1ccsc1	ZINC000169303640	222558299	/nfs/dbraw/zinc/55/82/99/222558299.db2.gz	GMQGXVKDHIUUCC-UHFFFAOYSA-N	1	0	371.422	1.761	1	5		FDBFRO
CCOC(=O)[C@H](C(=O)O[C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)[N+]2(C)C)c1ccccc1	ZINC000103231435	222325856	/nfs/dbraw/zinc/32/58/56/222325856.db2.gz	LIZALLLKCNKGDD-PNVOZDDCSA-N	1	0	360.430	1.634	1	5		FDBFRO
O=[P@@]1(N2CC[N+]3(CCN(Cc4ccccc4)CC3)CC2)NCCCO1	ZINC000040567093	220911502	/nfs/dbraw/zinc/91/15/02/220911502.db2.gz	GNEGDAAGTVXRPM-VWLOTQADSA-N	1	0	365.438	1.753	1	5		FDBFRO