smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N=C1NC(=[NH2+])NCN1c1ccccn1	28129362	132187016	/nfs/dbraw/zinc/18/70/16/132187016.db2.gz	GZQALGTXYFNZEV-UHFFFAOYSA-N	1	0	190.210	-0.512	1	0		ABAFRO
CC(=O)OCOC(=O)C1=CC[NH2+]CC1	26742098	166288120	/nfs/dbraw/zinc/28/81/20/166288120.db2.gz	UNQJZCVCDPKMAK-UHFFFAOYSA-N	1	0	199.206	-0.030	1	0		ABAFRO
CC(=O)O[C@@H]1C[C@H]2[NH2+][C@@H]1CC[C@@H]2O	14858472	166290620	/nfs/dbraw/zinc/29/06/20/166290620.db2.gz	FSXBMHMVOFJROW-LURQLKTLSA-N	1	0	185.223	-0.197	1	0		ABAFRO
CCC[NH2+][C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1O	28476061	167001742	/nfs/dbraw/zinc/00/17/42/167001742.db2.gz	SGCUBGMIPHDTJO-RBXMUDONSA-N	1	0	187.239	-0.993	1	0		ABAFRO
CCC[NH2+][C@H]1C=C[C@@H](O)[C@@H](O)[C@@H]1O	28476055	167003249	/nfs/dbraw/zinc/00/32/49/167003249.db2.gz	SGCUBGMIPHDTJO-JQCXWYLXSA-N	1	0	187.239	-0.993	1	0		ABAFRO
CCC[C@@H]1CNC(=O)[C@@H]1[NH3+]	27856042	167053107	/nfs/dbraw/zinc/05/31/07/167053107.db2.gz	JRFVNQIHALEMHY-PHDIDXHHSA-N	1	0	142.202	-0.140	1	0		ABAFRO
CC[NH2+][C@@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	26716888	167294950	/nfs/dbraw/zinc/29/49/50/167294950.db2.gz	AWNXRLQSHNQYNX-XDQCBXAXSA-N	1	0	189.255	-0.913	1	0		ABAFRO
CC[NH2+][C@H]1C[C@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	26716893	167303479	/nfs/dbraw/zinc/30/34/79/167303479.db2.gz	AWNXRLQSHNQYNX-OFPUPOEVSA-N	1	0	189.255	-0.913	1	0		ABAFRO
CC[NH2+][C@H]1C[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O	26716883	167303803	/nfs/dbraw/zinc/30/38/03/167303803.db2.gz	AWNXRLQSHNQYNX-ANZWQOBJSA-N	1	0	189.255	-0.913	1	0		ABAFRO
CC[C@@H]1[NH2+][C@H](CC)[C@H](O)[C@@H](O)[C@@H]1O	103136981	167570103	/nfs/dbraw/zinc/57/01/03/167570103.db2.gz	OLSJFEJSUNZHMA-WCNIORAXSA-N	1	0	189.255	-0.771	1	0		ABAFRO
CN1O[C@H]2C[C@@H]3CC[C@@H]([NH2+]3)[C@@H]2C1=O	58548798	167946353	/nfs/dbraw/zinc/94/63/53/167946353.db2.gz	VHRVXMYYGOQSQF-YWIQKCBGSA-N	1	0	182.223	-0.101	1	0		ABAFRO
COC(=O)[C@@H]1C[C@H]2[NH2+][C@@H]1CCC2=O	26166629	168114083	/nfs/dbraw/zinc/11/40/83/168114083.db2.gz	PQCAJUWDCABIFS-FSDSQADBSA-N	1	0	183.207	-0.131	1	0		ABAFRO
COC(=O)[C@H]1C[C@@H]2[NH2+][C@H]1CC[C@H]2O	36079880	168122253	/nfs/dbraw/zinc/12/22/53/168122253.db2.gz	RBNCUEUQSXNQHU-DKXJUACHSA-N	1	0	185.223	-0.339	1	0		ABAFRO
COC(=O)[C@H]1C[C@@H]2[NH2+][C@H]1CC[C@@H]2O	95554190	168122266	/nfs/dbraw/zinc/12/22/66/168122266.db2.gz	RBNCUEUQSXNQHU-XAMCCFCMSA-N	1	0	185.223	-0.339	1	0		ABAFRO
COC(=O)[C@H]1C[C@H]2[NH2+][C@@H]1CCC2=O	26166634	168122937	/nfs/dbraw/zinc/12/29/37/168122937.db2.gz	PQCAJUWDCABIFS-RRKCRQDMSA-N	1	0	183.207	-0.131	1	0		ABAFRO
COCc1noc([C@@H]2CNC=[NH+]C2)n1	13761763	168198290	/nfs/dbraw/zinc/19/82/90/168198290.db2.gz	BXAWVPFKZADADI-UHFFFAOYSA-N	1	0	196.210	-0.069	1	0		ABAFRO
CO[C@@H]1C[C@@](C)([NH3+])[C@@H](O)[C@@H](C)O1	14420675	168210041	/nfs/dbraw/zinc/21/00/41/168210041.db2.gz	DXQZAKXNQNBYTD-VGRMVHKJSA-N	1	0	175.228	-0.154	1	0		ABAFRO
CO[C@H]1C[C@@](C)([NH3+])[C@@H](O)[C@@H](C)O1	14420676	168219876	/nfs/dbraw/zinc/21/98/76/168219876.db2.gz	DXQZAKXNQNBYTD-OOJXKGFFSA-N	1	0	175.228	-0.154	1	0		ABAFRO
CO[C@H]1OC(=O)[C@H]2O[N+](=O)C(C)[C@@H]12	5757866	168220334	/nfs/dbraw/zinc/22/03/34/168220334.db2.gz	SIMKCCATDYTBNL-ZDLURKLDSA-N	1	0	187.151	-0.583	1	0		ABAFRO
CO[C@H]1C[C@](C)([NH3+])[C@@H](O)[C@@H](C)O1	6005948	168220425	/nfs/dbraw/zinc/22/04/25/168220425.db2.gz	DXQZAKXNQNBYTD-NGJRWZKOSA-N	1	0	175.228	-0.154	1	0		ABAFRO
CO[C@H]1NC(=[NH2+])Nc2nc[nH]c21	27524453	168220924	/nfs/dbraw/zinc/22/09/24/168220924.db2.gz	YVKSYEXBVVKPNW-RXMQYKEDSA-N	1	0	167.172	-0.396	1	0		ABAFRO
CSCC[C@H]([NH3+])C(=O)NCO	27102974	168302188	/nfs/dbraw/zinc/30/21/88/168302188.db2.gz	ATNBUYRPACBLGI-YFKPBYRVSA-N	1	0	178.257	-0.867	1	0		ABAFRO
CSc1n[n+](C)cc(N)c1N	1652373	168314061	/nfs/dbraw/zinc/31/40/61/168314061.db2.gz	XWAXPZHSYLLNIH-UHFFFAOYSA-O	1	0	171.249	-0.208	1	0		ABAFRO
C[C@@H](CO)NCC[NH2+][C@H](C)[C@@H](C)O	29223152	168350475	/nfs/dbraw/zinc/35/04/75/168350475.db2.gz	PGVOELKTVXJLNQ-DJLDLDEBSA-N	1	0	190.287	-0.684	1	0		ABAFRO
C[C@@H](CO)NCC[NH2+][C@@H](C)[C@H](C)O	29223166	168350855	/nfs/dbraw/zinc/35/08/55/168350855.db2.gz	PGVOELKTVXJLNQ-CIUDSAMLSA-N	1	0	190.287	-0.684	1	0		ABAFRO
C[C@@H](CO)NCC[NH2+][C@H](C)[C@H](C)O	29223157	168351255	/nfs/dbraw/zinc/35/12/55/168351255.db2.gz	PGVOELKTVXJLNQ-YIZRAAEISA-N	1	0	190.287	-0.684	1	0		ABAFRO
C[C@@H](CO)NCC[NH2+][C@@H](C)[C@@H](C)O	29223162	168351441	/nfs/dbraw/zinc/35/14/41/168351441.db2.gz	PGVOELKTVXJLNQ-XHNCKOQMSA-N	1	0	190.287	-0.684	1	0		ABAFRO
C[C@H]1C=C(c2nnn(C)n2)C[NH2+]C1	13739793	168592760	/nfs/dbraw/zinc/59/27/60/168592760.db2.gz	VDKYAJOVAIFMAU-LURJTMIESA-N	1	0	179.227	-0.167	1	0		ABAFRO
C[C@H]1NO[C@@H]([C@H]2CC[NH2+]C2)N1	100041259	168670394	/nfs/dbraw/zinc/67/03/94/168670394.db2.gz	PSTIPACOMKTMDU-VQVTYTSYSA-N	1	0	157.217	-0.608	1	0		ABAFRO
Cc1ccc2c(c1)[N+](=O)C(C)(C)N2O	40566187	168847977	/nfs/dbraw/zinc/84/79/77/168847977.db2.gz	DWYOMHDIRWJAFK-UHFFFAOYSA-N	1	0	192.218	-0.277	1	0		ABAFRO
Cn1oc2c(c1=O)C[NH2+]CC2	95590194	169070104	/nfs/dbraw/zinc/07/01/04/169070104.db2.gz	NUTMLTZBTPUNFU-UHFFFAOYSA-N	1	0	154.169	-0.376	1	0		ABAFRO
NC(=[NH2+])[C@@H]1C=CCN1	71294675	169138882	/nfs/dbraw/zinc/13/88/82/169138882.db2.gz	BPWCPNGTHAAMLW-BYPYZUCNSA-N	1	0	111.148	-0.550	1	0		ABAFRO
NCC=[NH2+]	14880231	169144720	/nfs/dbraw/zinc/14/47/20/169144720.db2.gz	AXQVKDQRBAXYBP-UHFFFAOYSA-N	1	0	58.084	-0.405	1	0	in-vivo	ABAFRO
NN1CCSC1=[NH2+]	39438830	169145292	/nfs/dbraw/zinc/14/52/92/169145292.db2.gz	FUCUARVTTWOPNK-UHFFFAOYSA-N	1	0	117.177	-0.156	1	0		ABAFRO
NC(=O)[C@H]([NH3+])Cc1ccc(O)cn1	5581212	169162818	/nfs/dbraw/zinc/16/28/18/169162818.db2.gz	YYKSPECTEPGNCJ-SSDOTTSWSA-N	1	0	181.195	-0.858	1	0		ABAFRO
NC(N)NCCCCCCC[NH3+]	19331254	169180956	/nfs/dbraw/zinc/18/09/56/169180956.db2.gz	SKGAVCHIFDRDTK-UHFFFAOYSA-N	1	0	174.292	-0.314	1	0	investigational	ABAFRO
[NH3+]CCC[C@H]([NH3+])OP(O)O	28764657	169184810	/nfs/dbraw/zinc/18/48/10/169184810.db2.gz	WNQGZTUHADOIJX-SCSAIBSYSA-N	1	0	168.133	-0.762	1	0		ABAFRO
Nc1ncn(CCC[NH3+])c2ncnc1-2	100396953	169185438	/nfs/dbraw/zinc/18/54/38/169185438.db2.gz	BORXFDIQARADST-UHFFFAOYSA-O	1	0	193.234	-0.824	2	0		ABAFRO
Nc1nn(O)cc1C[NH3+]	103100581	169225740	/nfs/dbraw/zinc/22/57/40/169225740.db2.gz	VUZIJLJUUOFFDP-UHFFFAOYSA-N	1	0	128.135	-0.839	1	0		ABAFRO
[NH3+][C@H]1CC[C@]([NH3+])(C(=O)[O-])CC1	146399142	169255357	/nfs/dbraw/zinc/25/53/57/169255357.db2.gz	NXXVAESNIUKCIV-IAQIWYKVSA-N	1	0	158.201	-0.330	1	0		ABAFRO
[NH3+][C@H]1CC[C@@]([NH3+])(C(=O)[O-])CC1	146398962	169275920	/nfs/dbraw/zinc/27/59/20/169275920.db2.gz	NXXVAESNIUKCIV-KBTIHESUSA-N	1	0	158.201	-0.330	1	0		ABAFRO
[NH3+][C@H]1[C@@H](O)Cc2ccccc2C[C@H]1O	101705697	169280889	/nfs/dbraw/zinc/28/08/89/169280889.db2.gz	AJCLHHHGQSQVTH-JGPRNRPPSA-N	1	0	193.246	-0.166	1	0		ABAFRO
Nc1nn(O)c2ccccc2[n+]1=O	102941662	169311062	/nfs/dbraw/zinc/31/10/62/169311062.db2.gz	IXYJYQXOGZZTAV-UHFFFAOYSA-N	1	0	179.159	-0.230	1	0		ABAFRO
[NH3+]C[C@H]1Nc2ccccc2[C@@H](O)[C@@H]1O	5594028	169217936	/nfs/dbraw/zinc/21/79/36/169217936.db2.gz	MAHRZOLSQHXKSH-OPRDCNLKSA-N	1	0	194.234	-0.166	1	0		ABAFRO
c1nnn([C@@H]2C[NH+]3CCC2CC3)n1	13453100	169490928	/nfs/dbraw/zinc/49/09/28/169490928.db2.gz	AMJXIOSRIOJUEM-MRVPVSSYSA-N	1	0	179.227	-0.060	1	0	in-vivo	ABAFRO
Cn1nnnc1C1=CCC[N@H+](C)C1	13739800	171028063	/nfs/dbraw/zinc/02/80/63/171028063.db2.gz	INOQPVRNJBTWPG-UHFFFAOYSA-N	1	0	179.227	-0.071	1	0		ABAFRO
C[C@@H]1CC=C(c2nnn(C)n2)C[NH2+]1	13739791	171028093	/nfs/dbraw/zinc/02/80/93/171028093.db2.gz	MPBNGLHQBREKHS-ZCFIWIBFSA-N	1	0	179.227	-0.025	1	0		ABAFRO
Cn1nnc(C2=CCC[N@H+](C)C2)n1	13739812	171028174	/nfs/dbraw/zinc/02/81/74/171028174.db2.gz	KDQWNBTXQJNVOX-UHFFFAOYSA-N	1	0	179.227	-0.071	1	0		ABAFRO
On1ncc2c1CC[NH2+]C2	26056893	171043777	/nfs/dbraw/zinc/04/37/77/171043777.db2.gz	OJEGYBWAJGGPQB-UHFFFAOYSA-N	1	0	139.158	-0.234	1	0		ABAFRO
N#[N+][C@H]1N=CCN1	26285656	171044911	/nfs/dbraw/zinc/04/49/11/171044911.db2.gz	OXQVUDYTAUBQDI-VKHMYHEASA-N	1	0	97.101	-0.203	1	0		ABAFRO
N#[N+][C@@H]1N=CCN1	26285662	171045251	/nfs/dbraw/zinc/04/52/51/171045251.db2.gz	OXQVUDYTAUBQDI-GSVOUGTGSA-N	1	0	97.101	-0.203	1	0		ABAFRO
CO[C@@H]1NC(=[NH2+])Nc2nc[nH]c21	27524452	171046746	/nfs/dbraw/zinc/04/67/46/171046746.db2.gz	YVKSYEXBVVKPNW-YFKPBYRVSA-N	1	0	167.172	-0.396	1	0		ABAFRO
C[S@@](=O)(=S)CC[NH3+]	58591587	171101704	/nfs/dbraw/zinc/10/17/04/171101704.db2.gz	MMOBEVMIJDLKKG-SSDOTTSWSA-N	1	0	139.245	-0.679	1	0		ABAFRO
O=[N+]([O-])OCCCN1CC[NH2+]CC1	71341042	171107463	/nfs/dbraw/zinc/10/74/63/171107463.db2.gz	INAPSVASTVDNCC-UHFFFAOYSA-N	1	0	189.215	-0.510	1	0		ABAFRO
CN1CCOC1=[NH2+]	142435376	171159674	/nfs/dbraw/zinc/15/96/74/171159674.db2.gz	PPPKVHNDEQHSBX-UHFFFAOYSA-N	1	0	100.121	-0.117	1	0		ABAFRO
CN1C=[N+](C)CC1	59468718	343344999	/nfs/dbraw/zinc/34/49/99/343344999.db2.gz	YMVKNTAICWDCJA-UHFFFAOYSA-N	1	0	99.157	-0.398	1	0		ABAFRO
C[C@H]1NO[C@H]([C@H]2CC[NH2+]C2)N1	100041251	343709606	/nfs/dbraw/zinc/70/96/06/343709606.db2.gz	PSTIPACOMKTMDU-DSYKOEDSSA-N	1	0	157.217	-0.608	1	0		ABAFRO
CN1CCCN(C2C[NH2+]C2)C1=O	107122229	351718303	/nfs/dbraw/zinc/71/83/03/351718303.db2.gz	FSDYLNAKFNSTAD-UHFFFAOYSA-N	1	0	169.228	-0.284	2	0		ABAFRO
C[C@@H](CC[C@H]([NH3+])C(=O)[O-])NC(N)=[NH2+]	6467912	560205716	/nfs/dbraw/zinc/20/57/16/560205716.db2.gz	AATIXZODJZMQQA-WHFBIAKZSA-N	1	0	188.231	-0.950	1	0	in-vitro	ABAFRO
C[C@H](CC[C@H]([NH3+])C(=O)[O-])NC(N)=[NH2+]	6468839	560205719	/nfs/dbraw/zinc/20/57/19/560205719.db2.gz	AATIXZODJZMQQA-UHNVWZDZSA-N	1	0	188.231	-0.950	1	0	in-vitro	ABAFRO
C[NH2+]C1CN(c2ccnc(N)n2)C1	224871525	1169363698	/nfs/dbraw/zinc/36/36/98/1169363698.db2.gz	OXNHYEXHBQXCAR-UHFFFAOYSA-N	1	0	179.227	-0.533	1	0		ABAFRO
Cn1cnc2c(N)nc[n+](C)c21	6523777	571872609	/nfs/dbraw/zinc/87/26/09/571872609.db2.gz	YXTNRNJPEDJTNF-UHFFFAOYSA-O	1	0	164.192	-0.625	1	0	in-vivo	ABAFRO
NNCCCC[NH3+]	98207735	573761897	/nfs/dbraw/zinc/76/18/97/573761897.db2.gz	VZNAZYIHCOSQCQ-UHFFFAOYSA-N	1	0	103.169	-0.811	1	0	in-vitro	ABAFRO
[NH2+]=CN[C@@H](CCCC[NH3+])C(=O)[O-]	69488510	574416395	/nfs/dbraw/zinc/41/63/95/574416395.db2.gz	MVLKZYPQENWHKD-LURJTMIESA-N	1	0	173.216	-0.235	1	0	endogenous,in-vitro	ABAFRO
[NH2+]=CN[C@H](CCCC[NH3+])C(=O)[O-]	69488507	574416407	/nfs/dbraw/zinc/41/64/07/574416407.db2.gz	MVLKZYPQENWHKD-ZCFIWIBFSA-N	1	0	173.216	-0.235	1	0	endogenous,in-vitro	ABAFRO