smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC[C@H](C(=O)O[C@@H]1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)[N+]2(C)C)c1ccc(O)cc1	ZINC000238746218	717162239	/nfs/dbraw/zinc/16/22/39/717162239.db2.gz	MXJPWZNZZJRGND-ZCVDQKGDSA-O	1	0	348.419	1.422	1	5		EDBFRO
C[C@H](c1ccc([N+](=O)[O-])cc1)N1C[C@H]([NH3+])[C@H](C(=O)N2CCCC2)C1	ZINC000028955065	202179667	/nfs/dbraw/zinc/17/96/67/202179667.db2.gz	FVEPPGNZFFPAJK-WQVCFCJDSA-N	1	0	332.404	1.537	1	5		EDBFRO
CC(=O)Nc1ccc(CO[C@H](O)C[NH+]2CCCCC2)cc1[N+](=O)[O-]	ZINC000005663642	210511800	/nfs/dbraw/zinc/51/18/00/210511800.db2.gz	SBSAPGGSRJWVNA-INIZCTEOSA-N	1	0	337.376	1.874	1	5		EDBFRO
CC[NH+]1CCN(CC(=O)Nc2nc3cc([N+](=O)[O-])ccc3s2)CC1	ZINC000073155958	216357642	/nfs/dbraw/zinc/35/76/42/216357642.db2.gz	XOZKROQQFHAORW-UHFFFAOYSA-N	1	0	349.416	1.781	1	5		EDBFRO
CC(=O)O[C@H]1C[C@H]2C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C[C@@H]1[N@@H+]2C	ZINC000040835298	213391700	/nfs/dbraw/zinc/39/17/00/213391700.db2.gz	TUZGSZRCHIXFHP-WCVJEAGWSA-N	1	0	348.355	1.918	1	5		EDBFRO
COc1cc2c(cc1OC)[C@H]1[C@H]3C(=C[C@@H](OC)[C@H]1O)CC[N@+]3(C)C2	ZINC000299815508	717180825	/nfs/dbraw/zinc/18/08/25/717180825.db2.gz	LZPDNHOXYKPJNZ-USYVTKNRSA-N	1	0	332.420	1.836	1	5		EDBFRO
CCOC(=O)C[C@@H](C[N+](C)(C)C)OC(=O)CCCCCO[N+](=O)[O-]	ZINC000029123239	717116231	/nfs/dbraw/zinc/11/62/31/717116231.db2.gz	PLMQLTPPWMEQPJ-ZDUSSCGKSA-N	1	0	349.404	1.326	1	5		EDBFRO
CC(C)C[C@H]([NH3+])C(=O)N1CCCN1C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000028131211	202165131	/nfs/dbraw/zinc/16/51/31/202165131.db2.gz	LHKJYVGFWQWQQR-AWEZNQCLSA-N	1	0	349.391	1.949	1	5		EDBFRO
COc1cc2c(cc1OC)[C@@H]1[C@H]3C(=C[C@H](OC)[C@H]1O)CC[N+]3(C)C2	ZINC000001656530	717089565	/nfs/dbraw/zinc/08/95/65/717089565.db2.gz	LZPDNHOXYKPJNZ-BJKADDSPSA-N	1	0	332.420	1.836	1	5		EDBFRO
Cn1ncc2ccc3nc4cccc(C(=O)NCC[NH+](C)C)c4nc3c21	ZINC000027851709	202160362	/nfs/dbraw/zinc/16/03/62/202160362.db2.gz	OKRIKDYVMDGFJU-UHFFFAOYSA-N	1	0	348.410	1.961	1	5		EDBFRO
C[NH+](C)CCCNc1ccc2nnn3c2c1c(=O)c1cc(O)ccc13	ZINC000005732933	210527032	/nfs/dbraw/zinc/52/70/32/210527032.db2.gz	GGLHADFEHBYVER-UHFFFAOYSA-N	1	0	337.383	1.903	1	5		EDBFRO
CC(C)[C@@H]1[C@H]2OC(=O)[C@@H]1[C@@H]1CC[C@@H]3[C@@H]([N+](C)(C)CCO)O[C@H]2[C@]13C	ZINC000238749088	717162743	/nfs/dbraw/zinc/16/27/43/717162743.db2.gz	GANHKOAYNCJBFL-KTRDKAEWSA-N	1	0	338.468	1.640	1	5		EDBFRO
O=[N+]([O-])c1ccc(Nc2nc(N3CC[NH2+]CC3)nc3nc[nH]c32)cc1	ZINC000053312400	132187401	/nfs/dbraw/zinc/18/74/01/132187401.db2.gz	RUYAHSVDAVKMTN-UHFFFAOYSA-N	1	0	340.347	1.414	1	5		EDBFRO
N[C@](CCC[NH3+])(C(=O)OCc1ccc([N+](=O)[O-])cc1F)C(F)F	ZINC000095554626	218436534	/nfs/dbraw/zinc/43/65/34/218436534.db2.gz	LKOUNZZDJZWFNZ-ZDUSSCGKSA-N	1	0	335.282	1.479	1	5		EDBFRO
CC(=O)O[C@H]1C[C@@H]2C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)C[C@H]1[N@@H+]2C	ZINC000040835300	213392200	/nfs/dbraw/zinc/39/22/00/213392200.db2.gz	TUZGSZRCHIXFHP-JJXSEGSLSA-N	1	0	348.355	1.918	1	5		EDBFRO
CN(CC[NH+](C)C)c1ccc2nnn3c2c1c(=O)c1cc(O)ccc13	ZINC000103222447	219271117	/nfs/dbraw/zinc/27/11/17/219271117.db2.gz	LBAOQGUZZIMXJR-UHFFFAOYSA-N	1	0	337.383	1.537	1	5		EDBFRO
COc1cc2c(cc1OC)[C@H]1[C@H]3C(=C[C@@H](OC)[C@H]1O)CC[N@@+]3(C)C2	ZINC000299815506	717180867	/nfs/dbraw/zinc/18/08/67/717180867.db2.gz	LZPDNHOXYKPJNZ-IVDHNXQLSA-N	1	0	332.420	1.836	1	5		EDBFRO
CC(C)(C)[N+](C)(C)C[C@H](O)COc1cccc2c1C[C@H](O)[C@H](O)C2	ZINC000169319509	717155388	/nfs/dbraw/zinc/15/53/88/717155388.db2.gz	VFFDEMMOAGDEAX-UAGQMJEPSA-N	1	0	338.468	1.122	1	5		EDBFRO
CC(C)(Br)C(C)(C)[NH2+]C[C@H](O)Cn1ccnc1[N+](=O)[O-]	ZINC000026576684	212526169	/nfs/dbraw/zinc/52/61/69/212526169.db2.gz	JZWDKUNTAKNDPX-VIFPVBQESA-N	1	0	349.229	1.694	1	5		EDBFRO
C[N+]12CC[C@]34c5ccccc5N[C@H]3[C@H]3[C@@H](C[C@@H]41)C(=CCO[C@H]3O)C2	ZINC000238751564	717162631	/nfs/dbraw/zinc/16/26/31/717162631.db2.gz	QZXYJVDHFLRTJE-FZZNFKKTSA-N	1	0	325.432	1.862	1	5		EDBFRO
[NH3+][C@@H](CNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)Cc1ccccc1	ZINC000040847913	213393025	/nfs/dbraw/zinc/39/30/25/213393025.db2.gz	LUAXIZMRCSGLOX-CYBMUJFWSA-N	1	0	344.327	1.803	1	5		EDBFRO
NC(=[NH2+])SCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O	ZINC000072178107	216066610	/nfs/dbraw/zinc/06/66/10/216066610.db2.gz	OOBGVUOHGJKFSU-UHFFFAOYSA-N	1	0	344.352	1.971	1	5		EDBFRO
C[N+]1(C)[C@@H]2CC[C@H]1C[C@H](n1cc(CNC(=O)c3ccco3)nn1)C2	ZINC000100597409	717143569	/nfs/dbraw/zinc/14/35/69/717143569.db2.gz	CGLAHZYIMVZESD-QKDCVEJESA-O	1	0	330.412	1.743	1	5		EDBFRO
Cc1ccc2c(c1)c(=O)c1c3c(ccc1NCC[NH2+]CCO)nnn32	ZINC000101455290	204007306	/nfs/dbraw/zinc/00/73/06/204007306.db2.gz	WAQQGGWBCGSMEV-UHFFFAOYSA-N	1	0	337.383	1.136	1	5		EDBFRO
CC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12	ZINC000011616654	717106529	/nfs/dbraw/zinc/10/65/29/717106529.db2.gz	NVOYVOBDTVTBDX-ZCAADWTBSA-N	1	0	332.420	1.453	1	5	in-man	EDBFRO
C[NH+](C)CCNC(=O)c1cccc2nc3ccc4[nH]cnc4c3nc21	ZINC000027869141	202161152	/nfs/dbraw/zinc/16/11/52/202161152.db2.gz	LZNAXHHLXXSVCV-UHFFFAOYSA-N	1	0	334.383	1.951	1	5		EDBFRO
C[N+]1(C)C[C@]2([N+](=O)[O-])C[C@@]([N+](=O)[O-])(CC=C2Oc2ccccc2)C1	ZINC000004580929	210226419	/nfs/dbraw/zinc/22/64/19/210226419.db2.gz	QYMKNXONXJPRSW-JKSUJKDBSA-N	1	0	334.352	1.864	1	5		EDBFRO
O=[N+]([O-])c1cccc(Nc2nc(N3CC[NH2+]CC3)nc3nc[nH]c32)c1	ZINC000053243525	132186400	/nfs/dbraw/zinc/18/64/00/132186400.db2.gz	SCCMIWFHGDWLTM-UHFFFAOYSA-N	1	0	340.347	1.414	1	5		EDBFRO