smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@H]1C[N@H+](CCO)CC[C@@H]1[NH2+]C	159480200	573408091	/nfs/dbraw/zinc/40/80/91/573408091.db2.gz	BDTUHMMFKOCWDU-UWVGGRQHSA-N	2	0	186.299	0.299	10	70		ACIERP
CC[C@H]1C[NH2+]C[C@H]1N(CC)CCO	161006052	573628541	/nfs/dbraw/zinc/62/85/41/573628541.db2.gz	ZTSBXNWKIAWMHB-VHSXEESVSA-N	2	0	186.299	0.299	10	70		ACIERP
C[C@H]1C[N@H+]([C@H](C)CCC[NH3+])CCN1C	216705179	571944347	/nfs/dbraw/zinc/94/43/47/571944347.db2.gz	ADOQYGWNWAGUJY-MNOVXSKESA-N	2	0	199.342	0.750	10	70		ACIERP
CC[C@@H](C[NH2+]C)N1CC[N@H+](C)[C@@H](C)C1	216708398	571944484	/nfs/dbraw/zinc/94/44/84/571944484.db2.gz	YLTCQLIWIYKEJM-QWRGUYRKSA-N	2	0	199.342	0.620	10	70		ACIERP
C[C@@H](C[NH+](C)C)N[C@@H]1CCC[NH2+]CC1	160697012	572043012	/nfs/dbraw/zinc/04/30/12/572043012.db2.gz	PLUBXUICCQPYOJ-WDEREUQCSA-N	2	0	199.342	0.668	10	70		ACIERP
CCCN(CC[NH2+]C)CC[NH2+]C	218690279	573132001	/nfs/dbraw/zinc/13/20/01/573132001.db2.gz	UTDMDLDGOYJXJL-UHFFFAOYSA-N	2	0	173.304	0.137	10	70		ACIERP
C[NH2+][C@@H](C)CC[C@@H](C)[NH3+]	218030614	573267845	/nfs/dbraw/zinc/26/78/45/573267845.db2.gz	SWZHQYSNBDLINB-RQJHMYQMSA-N	2	0	130.235	0.722	10	70		ACIERP
CC[C@@H]1C[N@H+](CCO)CC[C@@H]1[NH2+]C	159480072	573408382	/nfs/dbraw/zinc/40/83/82/573408382.db2.gz	BDTUHMMFKOCWDU-ZJUUUORDSA-N	2	0	186.299	0.299	10	70		ACIERP
C[NH+](C)CCOCC[C@@H]1CC[NH2+]C1	159494934	573673624	/nfs/dbraw/zinc/67/36/24/573673624.db2.gz	VSQCYOAFFXOOTD-JTQLQIEISA-N	2	0	186.299	0.564	10	70		ACIERP
C[NH+](C)CCOCC[C@H]1CC[NH2+]C1	159495070	573672353	/nfs/dbraw/zinc/67/23/53/573672353.db2.gz	VSQCYOAFFXOOTD-SNVBAGLBSA-N	2	0	186.299	0.564	10	70		ACIERP
CC[C@@H]([NH3+])[C@H](CC)C[NH2+]C	217532313	573928814	/nfs/dbraw/zinc/92/88/14/573928814.db2.gz	CELMFYUKUUMNAU-HTQZYQBOSA-N	2	0	144.262	0.969	10	70		ACIERP
C[NH2+]CCC[N@@H+]1CC[C@H](CCO)C1	159765548	486974600	/nfs/dbraw/zinc/97/46/00/486974600.db2.gz	CQKRCPUBAHWDEY-SNVBAGLBSA-N	2	0	186.299	0.300	10	70		ACIERP
C[NH2+]CCC[N@@H+]1CC[C@@H](CCO)C1	159765689	486975181	/nfs/dbraw/zinc/97/51/81/486975181.db2.gz	CQKRCPUBAHWDEY-JTQLQIEISA-N	2	0	186.299	0.300	10	70		ACIERP
CC[C@@H](C)[N@H+](C)CCN[C@@H]1CC[NH2+]C1	217921790	487027986	/nfs/dbraw/zinc/02/79/86/487027986.db2.gz	GDIJORJDATVUHN-GHMZBOCLSA-N	2	0	199.342	0.668	10	70		ACIERP
CCC[N@H+](CC)CCN[C@@H]1CC[NH2+]C1	217732264	487028198	/nfs/dbraw/zinc/02/81/98/487028198.db2.gz	KZOLCAXAFPOWRY-LLVKDONJSA-N	2	0	199.342	0.670	10	70		ACIERP
CCC[N@H+](CC)CCN[C@H]1CC[NH2+]C1	217732342	487028248	/nfs/dbraw/zinc/02/82/48/487028248.db2.gz	KZOLCAXAFPOWRY-NSHDSACASA-N	2	0	199.342	0.670	10	70		ACIERP
CC[C@H](C)[N@H+](C)CCN[C@@H]1CC[NH2+]C1	217921898	487028275	/nfs/dbraw/zinc/02/82/75/487028275.db2.gz	GDIJORJDATVUHN-WDEREUQCSA-N	2	0	199.342	0.668	10	70		ACIERP
CC[N@H+](CCN[C@H]1CC[NH2+]C1)C1CC1	217517317	409513396	/nfs/dbraw/zinc/51/33/96/409513396.db2.gz	GEYYWVLMRIXPBW-JTQLQIEISA-N	2	0	197.326	0.422	10	70		ACIERP
C[C@H]1C[N@H+](C[C@H](C)C(N)=[NH2+])CCCO1	217578549	344403493	/nfs/dbraw/zinc/40/34/93/344403493.db2.gz	AQTFSGLUWZLPHG-IUCAKERBSA-N	2	0	199.298	0.669	10	70		ACIERP
C[C@@H](CN[C@@H]1CC[NH2+]C1)[N@H+](C)C1CC1	217624958	409513168	/nfs/dbraw/zinc/51/31/68/409513168.db2.gz	QSGKBCNVXKMOFT-VHSXEESVSA-N	2	0	197.326	0.421	10	70		ACIERP
CC[N@H+](CCN[C@@H]1CC[NH2+]C1)C1CC1	217517229	409513186	/nfs/dbraw/zinc/51/31/86/409513186.db2.gz	GEYYWVLMRIXPBW-SNVBAGLBSA-N	2	0	197.326	0.422	10	70		ACIERP
C[C@@H](CN[C@H]1CC[NH2+]C1)[N@H+](C)C1CC1	217625122	409513244	/nfs/dbraw/zinc/51/32/44/409513244.db2.gz	QSGKBCNVXKMOFT-UWVGGRQHSA-N	2	0	197.326	0.421	10	70		ACIERP
C[C@H](CN[C@H]1CC[NH2+]C1)[N@H+](C)C1CC1	217625197	409513297	/nfs/dbraw/zinc/51/32/97/409513297.db2.gz	QSGKBCNVXKMOFT-ZJUUUORDSA-N	2	0	197.326	0.421	10	70		ACIERP
C[C@H](CN[C@@H]1CC[NH2+]C1)[N@H+](C)C1CC1	217625033	409513331	/nfs/dbraw/zinc/51/33/31/409513331.db2.gz	QSGKBCNVXKMOFT-NXEZZACHSA-N	2	0	197.326	0.421	10	70		ACIERP
CC(C)[C@H](C)[N@H+](C)C[C@@H](O)C[NH3+]	218274665	409514214	/nfs/dbraw/zinc/51/42/14/409514214.db2.gz	RHIGPKOUCVFCIV-IUCAKERBSA-N	2	0	174.288	0.282	10	70		ACIERP
CC(C)[C@@H](C)[N@H+](C)C[C@@H](O)C[NH3+]	218274612	409514522	/nfs/dbraw/zinc/51/45/22/409514522.db2.gz	RHIGPKOUCVFCIV-BDAKNGLRSA-N	2	0	174.288	0.282	10	70		ACIERP
CNC1=[NH+]C/C(=C/C[NH+](C)C)S1	216789991	573995829	/nfs/dbraw/zinc/99/58/29/573995829.db2.gz	SUMQGUSFHPXIKM-DAXSKMNVSA-N	2	0	185.296	0.754	10	70		ACIERP