smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1CCCN(C[C@H](O)C[NH3+])CC1	34676247	343124463	/nfs/dbraw/zinc/12/44/63/343124463.db2.gz	FLMNHCVOACSQQB-SECBINFHSA-N	1	3	187.287	-1.057	40	0		AAABHO
CC(=O)NCCNCCNCC[NH3+]	38482187	166272723	/nfs/dbraw/zinc/27/27/23/166272723.db2.gz	GMXQUOKWLVCFEG-UHFFFAOYSA-N	1	3	188.275	-1.740	40	0		AAABHO
C[C@@H](C[NH3+])[C@H](N)CO	217037810	168345578	/nfs/dbraw/zinc/34/55/78/168345578.db2.gz	HPKZTFVWCYQSQY-CRCLSJGQSA-N	1	3	118.180	-1.099	40	0		AAABHO
C[C@@H](CN)[C@H]([NH3+])CO	217037810	168345579	/nfs/dbraw/zinc/34/55/79/168345579.db2.gz	HPKZTFVWCYQSQY-CRCLSJGQSA-N	1	3	118.180	-1.099	40	0		AAABHO
N=C(NC(N)=[NH2+])Nn1cnnc1	4482581	169138395	/nfs/dbraw/zinc/13/83/95/169138395.db2.gz	IITIVHBFMGFDKN-UHFFFAOYSA-N	1	3	168.164	-1.761	40	0		AAABHO
NCC(=O)NCCNC(=O)C[NH3+]	6157424	169175021	/nfs/dbraw/zinc/17/50/21/169175021.db2.gz	KRAFFEQXOLVGMI-UHFFFAOYSA-N	1	3	174.204	-2.864	40	0	in-vitro	AAABHO
NC(=O)[C@H](N)CCCC[NH3+]	2244313	169182156	/nfs/dbraw/zinc/18/21/56/169182156.db2.gz	HKXLAGBDJVHRQG-RXMQYKEDSA-N	1	3	145.206	-1.072	40	0	in-vitro	AAABHO
[NH3+]CCNCCNCCN1CC1	19366386	169189738	/nfs/dbraw/zinc/18/97/38/169189738.db2.gz	DNTLTCNZUHKSAF-UHFFFAOYSA-N	1	3	172.276	-1.560	40	0		AAABHO
N[C@@H](CO)CC[NH3+]	34165902	169193214	/nfs/dbraw/zinc/19/32/14/169193214.db2.gz	LGUSYNSKJNOQKY-SCSAIBSYSA-N	1	3	104.153	-1.345	40	0		AAABHO
NCC[C@@H]([NH3+])CO	34165902	169193216	/nfs/dbraw/zinc/19/32/16/169193216.db2.gz	LGUSYNSKJNOQKY-SCSAIBSYSA-N	1	3	104.153	-1.345	40	0		AAABHO
N[C@H](CO)CC[NH3+]	34165901	169194678	/nfs/dbraw/zinc/19/46/78/169194678.db2.gz	LGUSYNSKJNOQKY-BYPYZUCNSA-N	1	3	104.153	-1.345	40	0		AAABHO
NCC[C@H]([NH3+])CO	34165901	169194679	/nfs/dbraw/zinc/19/46/79/169194679.db2.gz	LGUSYNSKJNOQKY-BYPYZUCNSA-N	1	3	104.153	-1.345	40	0		AAABHO
N[C@H]1CCS(=O)(=O)C[C@H]1C[NH3+]	68590836	169209805	/nfs/dbraw/zinc/20/98/05/169209805.db2.gz	AKLPNLSKRNDMJW-RITPCOANSA-N	1	3	178.257	-1.293	40	0		AAABHO
N[C@@H]1CCS(=O)(=O)C[C@H]1C[NH3+]	68590831	169209819	/nfs/dbraw/zinc/20/98/19/169209819.db2.gz	AKLPNLSKRNDMJW-PHDIDXHHSA-N	1	3	178.257	-1.293	40	0		AAABHO
N[C@@H]1C[C@H](O)[C@@H]([NH+]2CCCC2)[C@@H]1O	257252526	169258914	/nfs/dbraw/zinc/25/89/14/169258914.db2.gz	JVCJJXJHBDLLEG-BZNPZCIMSA-N	1	3	186.255	-1.096	40	0		AAABHO
[NH3+][C@@H]1C[C@H](O)[C@@H](N2CCCC2)[C@@H]1O	257252526	169258915	/nfs/dbraw/zinc/25/89/15/169258915.db2.gz	JVCJJXJHBDLLEG-BZNPZCIMSA-N	1	3	186.255	-1.096	40	0		AAABHO
N[C@@H]1CCS(=O)(=O)C[C@@H]1C[NH3+]	68590829	169217043	/nfs/dbraw/zinc/21/70/43/169217043.db2.gz	AKLPNLSKRNDMJW-NTSWFWBYSA-N	1	3	178.257	-1.293	40	0		AAABHO
N[C@H]1CCS(=O)(=O)C[C@@H]1C[NH3+]	68590833	169217214	/nfs/dbraw/zinc/21/72/14/169217214.db2.gz	AKLPNLSKRNDMJW-WDSKDSINSA-N	1	3	178.257	-1.293	40	0		AAABHO
N[C@@H]1[C@H](O)O[C@H](C[NH3+])[C@@H](O)[C@@H]1O	4576605	171164265	/nfs/dbraw/zinc/16/42/65/171164265.db2.gz	SQTHUUHOUPJYLK-AIECOIEWSA-N	1	3	178.188	-3.289	40	0		AAABHO
CN1C[C@@H]2[C@H](NC(N)=[NH+][C@H]2N)C1(C)C	16911528	343044695	/nfs/dbraw/zinc/04/46/95/343044695.db2.gz	KDNBZCWCBFGCLL-DSYKOEDSSA-N	1	3	197.286	-1.102	40	0		AAABHO
CN1CCCN(C[C@@H](O)C[NH3+])CC1	20217569	343069396	/nfs/dbraw/zinc/06/93/96/343069396.db2.gz	FLMNHCVOACSQQB-VIFPVBQESA-N	1	3	187.287	-1.057	40	0		AAABHO
NCC(=O)NCCCNC(=O)C[NH3+]	34179967	343112780	/nfs/dbraw/zinc/11/27/80/343112780.db2.gz	IMZCRELLNWFUTL-UHFFFAOYSA-N	1	3	188.231	-2.474	40	0		AAABHO
CN1CC[C@@H](NC(=O)C[NH3+])C1	42548959	343246867	/nfs/dbraw/zinc/24/68/67/343246867.db2.gz	CYXORPPMGMRFCQ-ZCFIWIBFSA-N	1	3	157.217	-1.235	40	0		AAABHO
CN1CC[C@H](NC(=O)C[NH3+])C1	42548956	343247071	/nfs/dbraw/zinc/24/70/71/343247071.db2.gz	CYXORPPMGMRFCQ-LURJTMIESA-N	1	3	157.217	-1.235	40	0		AAABHO
C[C@H](C[NH3+])[C@H](N)CO	217037852	344400508	/nfs/dbraw/zinc/40/05/08/344400508.db2.gz	HPKZTFVWCYQSQY-RFZPGFLSSA-N	1	3	118.180	-1.099	40	0		AAABHO
C[C@H](CN)[C@H]([NH3+])CO	217037852	344400511	/nfs/dbraw/zinc/40/05/11/344400511.db2.gz	HPKZTFVWCYQSQY-RFZPGFLSSA-N	1	3	118.180	-1.099	40	0		AAABHO
N[C@@H]1[C@H](O)O[C@@H](C[NH3+])[C@H](O)[C@@H]1O	4576603	351330726	/nfs/dbraw/zinc/33/07/26/351330726.db2.gz	SQTHUUHOUPJYLK-FQJSGBEDSA-N	1	3	178.188	-3.289	40	0		AAABHO
N[C@@H]1[C@H](O)O[C@@H](C[NH3+])[C@@H](O)[C@@H]1O	4576606	351331200	/nfs/dbraw/zinc/33/12/00/351331200.db2.gz	SQTHUUHOUPJYLK-HGVZOGFYSA-N	1	3	178.188	-3.289	40	0		AAABHO
N[C@@H]1[C@H](O)O[C@H](C[NH3+])[C@H](O)[C@@H]1O	4576601	351331338	/nfs/dbraw/zinc/33/13/38/351331338.db2.gz	SQTHUUHOUPJYLK-FPRJBGLDSA-N	1	3	178.188	-3.289	40	0		AAABHO