smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[NH+](CC)CCn1nc2c3c1ccc(NCC[NH2+]CCO)c3sc1ccc(OC)cc21	ZINC000029324646	563100334	/nfs/dbraw/zinc/10/03/34/563100334.db2.gz	IJQAZFPYQQOIDJ-UHFFFAOYSA-N	2	0	455.628	3.748	1	5		JHBFRP
COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5cc([N+](=O)[O-])ccc5[nH]4)CC3)c2c1	ZINC000045210504	563179361	/nfs/dbraw/zinc/17/93/61/563179361.db2.gz	YVNXBZZRVVCNLC-SANMLTNESA-N	2	0	475.549	3.921	1	5		JHBFRP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H]([N+]5(C)CCOCC5)CC[C@@]43C)[C@@H]1C[C@H]([N+]1(C)CCOCC1)[C@@H]2O	ZINC000095563254	717139321	/nfs/dbraw/zinc/13/93/21/717139321.db2.gz	JMWFMMMTUGBVDU-INNIVPSYSA-N	2	0	476.746	3.691	1	5		JHBFRP
COc1ccc2[nH]c3c(cc4c(ccnc4NCCC[NH+]4CCN(CCC[NH3+])CC4)c3C)c2c1	ZINC000028226711	563058098	/nfs/dbraw/zinc/05/80/98/563058098.db2.gz	RSNZOPVOLKGKOR-UHFFFAOYSA-N	2	0	460.626	3.955	1	5		JHBFRP
CC[C@H](CO)[NH2+]CCCOc1ccc2cc3ccc(OCCC[NH2+][C@H](CC)CO)cc3nc2c1	ZINC000029414410	563103614	/nfs/dbraw/zinc/10/36/14/563103614.db2.gz	QPCWWTFHWVRNEP-DHIUTWEWSA-N	2	0	469.626	3.647	1	5		JHBFRP
O[C@H]1C[N+]2(Cc3ccc(CCc4ccc(C[N+]56CCC(CC5)[C@@H](O)C6)cc4)cc3)CCC1CC2	ZINC000071341046	717132840	/nfs/dbraw/zinc/13/28/40/717132840.db2.gz	GKUKDDDHIAXEJH-PSFWQVKUSA-N	2	0	462.678	3.674	1	5		JHBFRP
O[C@H]1C[N+]2(Cc3ccc(CCc4ccc(C[N+]56CCC(CC5)[C@H](O)C6)cc4)cc3)CCC1CC2	ZINC000071341045	717133051	/nfs/dbraw/zinc/13/30/51/717133051.db2.gz	GKUKDDDHIAXEJH-SPSDYJAHSA-N	2	0	462.678	3.674	1	5		JHBFRP
O[C@@H]1C[N+]2(Cc3ccc(CCc4ccc(C[N+]56CCC(CC5)[C@H](O)C6)cc4)cc3)CCC1CC2	ZINC000071341044	717133248	/nfs/dbraw/zinc/13/32/48/717133248.db2.gz	GKUKDDDHIAXEJH-DEGGAKRUSA-N	2	0	462.678	3.674	1	5		JHBFRP
CC[C@@H](CO)[NH2+]CCCOc1ccc2cc3ccc(OCCC[NH2+][C@@H](CC)CO)cc3nc2c1	ZINC000029414403	563103553	/nfs/dbraw/zinc/10/35/53/563103553.db2.gz	QPCWWTFHWVRNEP-GOTSBHOMSA-N	2	0	469.626	3.647	1	5		JHBFRP
O=C(CC[NH+]1CCCC1)NCc1cccc2cc3cccc(CNC(=O)CC[NH+]4CCCC4)c3nc21	ZINC000045290164	563184885	/nfs/dbraw/zinc/18/48/85/563184885.db2.gz	NOCHRQUOQDWJPE-UHFFFAOYSA-N	2	0	487.648	3.592	1	5		JHBFRP
CC[C@H](CO)[NH2+]CCCOc1ccc2cc3ccc(OCCC[NH2+][C@@H](CC)CO)cc3nc2c1	ZINC000029414406	563103609	/nfs/dbraw/zinc/10/36/09/563103609.db2.gz	QPCWWTFHWVRNEP-ZRZAMGCNSA-N	2	0	469.626	3.647	1	5		JHBFRP
C[N+](C)(C)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5	ZINC000026670366	563033213	/nfs/dbraw/zinc/03/32/13/563033213.db2.gz	MBIOPAAJMCBYKF-FQYQUSJJSA-O	2	0	472.609	3.769	1	5		JHBFRP
NC(=[NH2+])NCCC[NH2+]CCCC[NH2+]CCC[NH2+]Cc1ccc2ccc3cccc4ccc1c2c34	ZINC000028825496	563082259	/nfs/dbraw/zinc/08/22/59/563082259.db2.gz	BVWYRHYAPIHOIO-UHFFFAOYSA-N	4	0	458.654	3.896	1	5		JHBFRP
C[N+]1(C)CCO[C@](O)(c2ccc(-c3ccc(-c4ccc([C@@]5(O)C[N+](C)(C)CCO5)cc4)cc3)cc2)C1	ZINC000027628245	563047556	/nfs/dbraw/zinc/04/75/56/563047556.db2.gz	SZULZDKDFLRZCM-RNPORBBMSA-N	2	0	490.644	3.524	1	5		JHBFRP
C[N+](C)(C)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5	ZINC000013809257	562995677	/nfs/dbraw/zinc/99/56/77/562995677.db2.gz	VALORJVZAMITOX-QVDUQQMDSA-O	2	0	486.636	3.779	1	5		JHBFRP
C[N+]1(C)CCO[C@](O)(c2ccc(-c3ccc(-c4ccc([C@]5(O)C[N+](C)(C)CCO5)cc4)cc3)cc2)C1	ZINC000027628253	563047535	/nfs/dbraw/zinc/04/75/35/563047535.db2.gz	SZULZDKDFLRZCM-KYJUHHDHSA-N	2	0	490.644	3.524	1	5		JHBFRP
O=C(C[NH+]1CCCCC1)NCc1cccc2cc3cccc(CNC(=O)C[NH+]4CCCCC4)c3nc21	ZINC000045299730	563185365	/nfs/dbraw/zinc/18/53/65/563185365.db2.gz	OCSNYSDZUHNRMN-UHFFFAOYSA-N	2	0	487.648	3.592	1	5		JHBFRP
[NH3+]CCC[NH2+]CCCC[NH2+]CCC[NH2+]CCCCCNC(=O)c1c2ccccc2nc2ccccc21	ZINC000027557018	563046518	/nfs/dbraw/zinc/04/65/18/563046518.db2.gz	IJXUILITAKEPRY-UHFFFAOYSA-N	4	0	492.712	3.576	1	5		JHBFRP
C[N+]1(C)CCO[C@@](O)(c2ccc(-c3ccc(-c4ccc([C@@]5(O)C[N+](C)(C)CCO5)cc4)cc3)cc2)C1	ZINC000027628239	563047534	/nfs/dbraw/zinc/04/75/34/563047534.db2.gz	SZULZDKDFLRZCM-LOYHVIPDSA-N	2	0	490.644	3.524	1	5		JHBFRP
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](N5CC[N+](C)(C)CC5)CC[C@@]43C)[C@@H]1C[C@H]([N+]1(C)CCOCC1)[C@@H]2O	ZINC000095562309	717139198	/nfs/dbraw/zinc/13/91/98/717139198.db2.gz	MDMDZPITWPOIRK-AGLCJZAPSA-N	2	0	489.789	3.606	1	5		JHBFRP
O=C(CC[NH+]1CCCC1)Nc1ccc2[nH]c3ccc(NC(=O)CC[NH+]4CCCC4)cc3c(=O)c2c1	ZINC000028392080	563063690	/nfs/dbraw/zinc/06/36/90/563063690.db2.gz	ZHGPGIWKJBAJMP-UHFFFAOYSA-N	2	0	475.593	3.530	1	5		JHBFRP
CC[NH+](CC)CCn1nc2c3c1ccc(NCC[NH2+]CCO)c3sc1c(OC)ccc(OC)c21	ZINC000029330322	563100569	/nfs/dbraw/zinc/10/05/69/563100569.db2.gz	NVTAMSGOSLODGW-UHFFFAOYSA-N	2	0	485.654	3.757	1	5		JHBFRP