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)c1ccc(OC)c2nc3c(c([O-])c12)C(=O)c1nc2c(OC)ccc(C(=O)OCC)c2c(O)c1C3=O	ZINC000005386040	552500298	/nfs/dbraw/zinc/50/02/98/552500298.db2.gz	FMXPWJSXEAFLAN-UHFFFAOYSA-N	-1	3	546.488	2.516	40	10		KFCBHM
COc1ccc(N2CCN(C(=O)CSc3nnc(-c4ccc([N-]S(C)(=O)=O)cc4)o3)CC2)cc1	ZINC000013496169	553463927	/nfs/dbraw/zinc/46/39/27/553463927.db2.gz	IYRNRPRAAUQDSC-UHFFFAOYSA-N	-1	3	503.606	2.558	40	10		KFCBHM
O=c1cc(CN(Cc2ccc(N3CCOCC3)c(F)c2)Cc2ccc(N3CCOCC3)c(F)c2)nc(N2CCOCC2)[n-]1	ZINC000059531209	554406897	/nfs/dbraw/zinc/40/68/97/554406897.db2.gz	CLTOJGDNOWQUBD-UHFFFAOYSA-N	-1	3	596.679	2.760	40	10		KFCBHM
CC(=O)CCc1ccc(O[C@@H]2O[C@H](COC(=O)/C=C/c3ccccc3)[C@@H](O)[C@H](O)[C@H]2OC(=O)c2cc(O)c([O-])c(O)c2)cc1	ZINC000139674745	565199413	/nfs/dbraw/zinc/19/94/13/565199413.db2.gz	AHLBWJHZDLMJOJ-SIHJTGPPSA-N	-1	3	608.596	2.633	40	10	biogenic,in-vitro	KFCBHM
C[C@@H]1CCC[N@H+](Cc2c([O-])c(CN3CCC[C@H](C)C3)c3occ(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c(=O)c3c2[O-])C1	ZINC000150344932	571459587	/nfs/dbraw/zinc/45/95/87/571459587.db2.gz	JWVPRIUMDUETIT-QMGZIDCMSA-N	-1	3	654.757	2.514	40	10		KFCBHM
C[C@@H]1CCC[N@@H+](Cc2c([O-])c(CN3CCC[C@H](C)C3)c3occ(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)c(=O)c3c2[O-])C1	ZINC000150344932	571459586	/nfs/dbraw/zinc/45/95/86/571459586.db2.gz	JWVPRIUMDUETIT-QMGZIDCMSA-N	-1	3	654.757	2.514	40	10		KFCBHM
C[C@H]1CCCN(Cc2c([O-])c(C[N@H+]3CCC[C@H](C)C3)c([O-])c3c(=O)c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)coc23)C1	ZINC000150344934	571459642	/nfs/dbraw/zinc/45/96/42/571459642.db2.gz	JWVPRIUMDUETIT-XDJLFPQVSA-N	-1	3	654.757	2.514	40	10		KFCBHM
C[C@H]1CCCN(Cc2c([O-])c(C[N@@H+]3CCC[C@H](C)C3)c([O-])c3c(=O)c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)coc23)C1	ZINC000150344934	571459640	/nfs/dbraw/zinc/45/96/40/571459640.db2.gz	JWVPRIUMDUETIT-XDJLFPQVSA-N	-1	3	654.757	2.514	40	10		KFCBHM
O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c(CN3CCCCCC3)c([O-])c(C[NH+]3CCCCCC3)c([O-])c12	ZINC000150345052	571459687	/nfs/dbraw/zinc/45/96/87/571459687.db2.gz	LBACSYOIVLDBSI-BEYFWPOZSA-N	-1	3	654.757	2.802	40	10		KFCBHM
CN1CCN(c2ccc(C[N-]S(=O)(=O)c3nnc(NC(=O)c4ccccc4Cl)s3)cc2)CC1	ZINC000225148332	571652214	/nfs/dbraw/zinc/65/22/14/571652214.db2.gz	JWAQVBRSJQZBJO-UHFFFAOYSA-N	-1	3	507.041	2.674	40	10		KFCBHM
CN1CCN(c2ccc(C[N-]S(=O)(=O)c3nnc(NC(=O)c4ccc(Cl)cc4)s3)cc2)CC1	ZINC000225625720	571977300	/nfs/dbraw/zinc/97/73/00/571977300.db2.gz	XIABOHQYXSDIGY-UHFFFAOYSA-N	-1	3	507.041	2.674	40	10		KFCBHM
C[C@@H]1CCCN(Cc2c([O-])c(C[N@H+]3CCC[C@@H](C)C3)c([O-])c3c(=O)c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)coc23)C1	ZINC000226744427	572140454	/nfs/dbraw/zinc/14/04/54/572140454.db2.gz	JWVPRIUMDUETIT-QBRYNYCPSA-N	-1	3	654.757	2.514	40	10		KFCBHM
C[C@@H]1CCCN(Cc2c([O-])c(C[N@@H+]3CCC[C@@H](C)C3)c([O-])c3c(=O)c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)coc23)C1	ZINC000226744427	572140452	/nfs/dbraw/zinc/14/04/52/572140452.db2.gz	JWVPRIUMDUETIT-QBRYNYCPSA-N	-1	3	654.757	2.514	40	10		KFCBHM
C[C@@H]1CCCN(Cc2c([O-])c(C[N@H+]3CCC[C@H](C)C3)c([O-])c3c(=O)c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)coc23)C1	ZINC000226744436	572140638	/nfs/dbraw/zinc/14/06/38/572140638.db2.gz	JWVPRIUMDUETIT-LJQOOJLESA-N	-1	3	654.757	2.514	40	10		KFCBHM
C[C@@H]1CCCN(Cc2c([O-])c(C[N@@H+]3CCC[C@H](C)C3)c([O-])c3c(=O)c(-c4ccc(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)cc4)coc23)C1	ZINC000226744436	572140631	/nfs/dbraw/zinc/14/06/31/572140631.db2.gz	JWVPRIUMDUETIT-LJQOOJLESA-N	-1	3	654.757	2.514	40	10		KFCBHM
O=C(C[C@@H]1CCN2C[C@@H]1/C=C\COc1ccccc1CN(Cc1ccccc1[O-])CC2=O)N1CC[C@@H](O)C1	ZINC000253400986	572285191	/nfs/dbraw/zinc/28/51/91/572285191.db2.gz	MFVYSTDNWLVUDU-RJLMYAFLSA-N	-1	3	519.642	2.791	40	10		KFCBHM
CCSC1=NC(=O)C2=c3cc(Br)ccc3=N[C@H](c3cc(O)c([O-])c(Br)c3)N2N1	ZINC000588226539	1059443989	/nfs/dbraw/zinc/44/39/89/1059443989.db2.gz	WEPYCCCHIYZCQX-INIZCTEOSA-N	-1	3	526.210	2.519	40	10		KFCBHM
CCSC1=NC(=O)C2=c3cc(Br)ccc3=N[C@@H](c3cc(O)c([O-])c(Br)c3)N2N1	ZINC000588226541	1059444041	/nfs/dbraw/zinc/44/40/41/1059444041.db2.gz	WEPYCCCHIYZCQX-MRXNPFEDSA-N	-1	3	526.210	2.519	40	10		KFCBHM