smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCN(C[C@@]2(O)CC[NH2+]C2)CC1	72344055	343569888	/nfs/dbraw/zinc/56/98/88/343569888.db2.gz	WATACAICQPKLQH-SNVBAGLBSA-N	2	1	199.298	-1.042	50	0		AAAAMP
C[NH+]1CCN([C@H]2C[NH2+]C[C@H]2O)CC1	82524051	343605891	/nfs/dbraw/zinc/60/58/91/343605891.db2.gz	QWAZYYLOVOHAMB-DTWKUNHWSA-N	2	1	185.271	-1.434	50	0		AAAAMP
COC(=O)[C@@H]([NH3+])CCCNC(N)=[NH2+]	31333846	168108681	/nfs/dbraw/zinc/10/86/81/168108681.db2.gz	ZDLDXNCMJBOYJV-YFKPBYRVSA-N	2	1	188.231	-1.250	50	0	in-vitro	AAAAMP
COC(=O)[C@H]([NH3+])CCCNC(N)=[NH2+]	2526291	168119465	/nfs/dbraw/zinc/11/94/65/168119465.db2.gz	ZDLDXNCMJBOYJV-RXMQYKEDSA-N	2	1	188.231	-1.250	50	0	in-vitro	AAAAMP
COC1(C[NH3+])C[NH2+]C1	95743518	168143340	/nfs/dbraw/zinc/14/33/40/168143340.db2.gz	AVFGAWZBMDYLQL-UHFFFAOYSA-N	2	1	116.164	-1.067	50	0		AAAAMP
C[C@@H](O)C[NH2+]CC[NH3+]	84400884	168393409	/nfs/dbraw/zinc/39/34/09/168393409.db2.gz	CWKVFRNCODQPDB-RXMQYKEDSA-N	2	1	118.180	-1.085	50	0		AAAAMP
[NH3+]CCCC[C@H]([NH3+])C(=O)OCC[NH3+]	83428674	169181789	/nfs/dbraw/zinc/18/17/89/169181789.db2.gz	RHMJDCIYQZFNMK-ZETCQYMHSA-N	3	1	189.259	-1.055	50	0		AAAAMP
[NH3+]CCCC[C@@H]([NH3+])C(=O)OCC[NH3+]	5113186	169182116	/nfs/dbraw/zinc/18/21/16/169182116.db2.gz	RHMJDCIYQZFNMK-SSDOTTSWSA-N	3	1	189.259	-1.055	50	0		AAAAMP
[NH3+]CC[NH3+]	37253587	169187748	/nfs/dbraw/zinc/18/77/48/169187748.db2.gz	PIICEJLVQHRZGT-UHFFFAOYSA-N	2	1	60.100	-1.096	50	0	endogenous,world	AAAAMP
[NH3+]CCN1CC[NH2+]CC1=O	34628354	169188107	/nfs/dbraw/zinc/18/81/07/169188107.db2.gz	XGOCJPJYSFOEOJ-UHFFFAOYSA-N	2	1	143.190	-1.623	50	0		AAAAMP
[NH3+]CC[NH2+]CCO	6021259	169189210	/nfs/dbraw/zinc/18/92/10/169189210.db2.gz	LHIJANUOQQMGNT-UHFFFAOYSA-N	2	1	104.153	-1.473	50	0	in-vitro	AAAAMP
[NH3+]CC[NH2+]CCCO	22028379	169190009	/nfs/dbraw/zinc/19/00/09/169190009.db2.gz	KTLIZDDPOZZHCD-UHFFFAOYSA-N	2	1	118.180	-1.083	50	0	in-vitro	AAAAMP
[NH3+]CCNCCCNCC[NH3+]	19364631	169190536	/nfs/dbraw/zinc/19/05/36/169190536.db2.gz	UWMHHZFHBCYGCV-UHFFFAOYSA-N	2	1	160.265	-1.527	50	0	in-vitro	AAAAMP
[NH3+]CC[NH2+]CCOCCO	38522686	169190719	/nfs/dbraw/zinc/19/07/19/169190719.db2.gz	WVMWULRIHKUMRY-UHFFFAOYSA-N	2	1	148.206	-1.456	50	0	in-vitro	AAAAMP
[NH3+]CC[NH2+]CCN1CCOCC1	22591397	169191031	/nfs/dbraw/zinc/19/10/31/169191031.db2.gz	KUURLBXQZULKFE-UHFFFAOYSA-N	2	1	173.260	-1.133	50	0	in-vitro	AAAAMP
[NH3+]CCS(=O)(=O)N1CC[NH2+]CC1	12363383	169191730	/nfs/dbraw/zinc/19/17/30/169191730.db2.gz	OJIVLWDRYFSBGU-UHFFFAOYSA-N	2	1	193.272	-1.820	50	0	in-vitro	AAAAMP
[NH3+]C[C@@H]1C[NH2+]CCO1	1296004	169210103	/nfs/dbraw/zinc/21/01/03/169210103.db2.gz	OXYALYJRWGRVAM-RXMQYKEDSA-N	2	1	116.164	-1.067	50	0		AAAAMP
N[C@@H]1COC[C@@H]1[NH3+]	34241159	169257360	/nfs/dbraw/zinc/25/73/60/169257360.db2.gz	VPSJSRRUXSUNFA-ZXZARUISSA-N	2	1	102.137	-1.329	50	0	in-vitro	AAAAMP
[NH3+][C@@]1(CO)CC[NH2+]C1	107265537	169262073	/nfs/dbraw/zinc/26/20/73/169262073.db2.gz	WNVSUDIUJLTYEO-YFKPBYRVSA-N	2	1	116.164	-1.331	50	0		AAAAMP
[NH3+][C@]1(CO)CC[NH2+]C1	107265541	169281410	/nfs/dbraw/zinc/28/14/10/169281410.db2.gz	WNVSUDIUJLTYEO-RXMQYKEDSA-N	2	1	116.164	-1.331	50	0		AAAAMP
[NH3+]C[C@H]1C[NH2+]CCO1	4343734	169217300	/nfs/dbraw/zinc/21/73/00/169217300.db2.gz	OXYALYJRWGRVAM-YFKPBYRVSA-N	2	1	116.164	-1.067	50	0		AAAAMP
[NH3+]CC(=O)Nn1cnnc1C[NH3+]	61957970	171103041	/nfs/dbraw/zinc/10/30/41/171103041.db2.gz	VCFMRPDMPBOEPX-UHFFFAOYSA-N	2	1	170.176	-2.234	50	0		AAAAMP
C[NH2+]C1(C(N)=O)CC[NH2+]CC1	1701832	342960716	/nfs/dbraw/zinc/96/07/16/342960716.db2.gz	FWHRLKTXFMRLDV-UHFFFAOYSA-N	2	1	157.217	-1.187	50	0		AAAAMP
C[NH+]1CCN(C(=O)C2C[NH2+]C2)CC1	19686374	343058639	/nfs/dbraw/zinc/05/86/39/343058639.db2.gz	LPMXSERMJAQLDW-UHFFFAOYSA-N	2	1	183.255	-1.020	50	0		AAAAMP
C[NH+]1CCN([C@H]2C[NH2+]C[C@@H]2O)CC1	21953399	343076491	/nfs/dbraw/zinc/07/64/91/343076491.db2.gz	QWAZYYLOVOHAMB-IUCAKERBSA-N	2	1	185.271	-1.434	50	0		AAAAMP
C[NH+]1CCN([C@H]2COC[C@@H]2[NH3+])CC1	29866061	343092988	/nfs/dbraw/zinc/09/29/88/343092988.db2.gz	OJANKABONAWVQQ-IUCAKERBSA-N	2	1	185.271	-1.040	50	0	in-vitro	AAAAMP
C[NH+](C)CCN1CC[NH2+]CC1=O	51666411	343291532	/nfs/dbraw/zinc/29/15/32/343291532.db2.gz	YBSDBDDIAPKFNU-UHFFFAOYSA-N	2	1	171.244	-1.020	50	0		AAAAMP
C[NH+]1CCN(C[C@]2(O)CC[NH2+]C2)CC1	72344054	343569730	/nfs/dbraw/zinc/56/97/30/343569730.db2.gz	WATACAICQPKLQH-JTQLQIEISA-N	2	1	199.298	-1.042	50	0		AAAAMP
C[NH+]1CCN([C@@H]2C[NH2+]C[C@@H]2O)CC1	82524049	343605761	/nfs/dbraw/zinc/60/57/61/343605761.db2.gz	QWAZYYLOVOHAMB-BDAKNGLRSA-N	2	1	185.271	-1.434	50	0		AAAAMP
C[NH+]1CCN([C@@H]2C[NH2+]C[C@H]2O)CC1	82524050	343605870	/nfs/dbraw/zinc/60/58/70/343605870.db2.gz	QWAZYYLOVOHAMB-RKDXNWHRSA-N	2	1	185.271	-1.434	50	0		AAAAMP
C[C@H](O)C[NH2+]CC[NH3+]	84400883	343635898	/nfs/dbraw/zinc/63/58/98/343635898.db2.gz	CWKVFRNCODQPDB-YFKPBYRVSA-N	2	1	118.180	-1.085	50	0		AAAAMP
C[NH2+]C[C@@H]1C[C@@H](O)C[NH2+]1	85081200	522061130	/nfs/dbraw/zinc/06/11/30/522061130.db2.gz	CIDWDUWMJGQNGD-NTSWFWBYSA-N	2	1	130.191	-1.071	50	0		AAAAMP
COC[C@@H]([NH3+])C1(O)C[NH2+]C1	958528648	630063288	/nfs/dbraw/zinc/06/32/88/630063288.db2.gz	YIDLQXYZCQDOFT-RXMQYKEDSA-N	2	1	146.190	-1.706	50	0		AAAAMP
COC[C@H]([NH3+])C1(O)C[NH2+]C1	958528657	630064228	/nfs/dbraw/zinc/06/42/28/630064228.db2.gz	YIDLQXYZCQDOFT-YFKPBYRVSA-N	2	1	146.190	-1.706	50	0		AAAAMP