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@@]1(C)NC(=O)N(N=Cc2c([O-])c(C)ncc2CO)C1=O	ZINC000003528291	181030187	/nfs/dbraw/zinc/03/01/87/181030187.db2.gz	HMKFDSOFSIIRDE-PXWILEGGSA-N	-1	3	306.322	0.642	40	30		DCEBHM
N#CC1=C([O-])NC(N2CCN(C=O)CC2)=NC12CCCCC2	ZINC000014163003	395689282	/nfs/dbraw/zinc/68/92/82/395689282.db2.gz	MVNJWDBAAMSOQH-LBPRGKRZSA-N	-1	3	303.366	0.089	40	30		DCEBHM
COc1ccc([C@@H]2C[C@@]3(O)C[C@](C#N)(C(=O)[N-]3)C2(C#N)C#N)cc1	ZINC000004565460	295226875	/nfs/dbraw/zinc/22/68/75/295226875.db2.gz	TUBSHGMYUSIEGO-JLJPHGGASA-N	-1	3	322.324	0.935	40	30		DCEBHM
Cn1c2nc(N)c(C#N)c(-c3ccccc3[O-])c2c(=O)n(C)c1=O	ZINC000091690408	395726972	/nfs/dbraw/zinc/72/69/72/395726972.db2.gz	NXUGYGGLQBONDU-UHFFFAOYSA-N	-1	3	323.312	0.459	40	30		DCEBHM
O=C(N[O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)NO	ZINC000223812713	395856516	/nfs/dbraw/zinc/85/65/16/395856516.db2.gz	HVYBQFVWPFEDEN-UHFFFAOYSA-N	-1	3	320.092	0.538	40	30		DCEBHM
N#CC1=C([O-])NC(N2CCN(C=O)CC2)=NC12CCCCCC2	ZINC000010385594	395686051	/nfs/dbraw/zinc/68/60/51/395686051.db2.gz	XUKYCDPWBKTXMW-ZDUSSCGKSA-N	-1	3	317.393	0.479	40	30		DCEBHM
COc1cccc(CN=Nc2nc3c([n-]2)nc[nH]c3=O)c1O	ZINC000006294957	181327137	/nfs/dbraw/zinc/32/71/37/181327137.db2.gz	FZQSRLRSWXLHSY-FZSIALSZSA-N	-1	3	300.278	0.806	40	30		DCEBHM
COc1ccc([C@@H]2C[C@]3(O)C[C@@](C#N)(C(=O)[N-]3)C2(C#N)C#N)cc1	ZINC000001027077	295227229	/nfs/dbraw/zinc/22/72/29/295227229.db2.gz	TUBSHGMYUSIEGO-LXZKKBNFSA-N	-1	3	322.324	0.935	40	30		DCEBHM
N=C(NN=Cc1ccccc1[O-])c1nc2ccccc2[n+]([O-])c1N	ZINC000035183066	526806588	/nfs/dbraw/zinc/80/65/88/526806588.db2.gz	VVPNHRCOLPQFJW-DJKKODMXSA-N	-1	3	322.328	0.895	40	30		DCEBHM
N#CC1=C([O-])NC(N2CCN(C=O)CC2)=NC12CCCCC2	ZINC000014163000	395689280	/nfs/dbraw/zinc/68/92/80/395689280.db2.gz	MVNJWDBAAMSOQH-GFCCVEGCSA-N	-1	3	303.366	0.089	40	30		DCEBHM
CC[C@]1(C)NC(=O)N(N=Cc2c([O-])c(C)ncc2CO)C1=O	ZINC000003528289	181030616	/nfs/dbraw/zinc/03/06/16/181030616.db2.gz	HMKFDSOFSIIRDE-FCDDLGMRSA-N	-1	3	306.322	0.642	40	30		DCEBHM
CCOc1cc(CN=Nc2nnc(C)n2N)cc(Cl)c1[O-]	ZINC000408975313	417165691	/nfs/dbraw/zinc/16/56/91/417165691.db2.gz	MBOGBMKXIQTXQM-UUASQNMZSA-N	-1	3	310.745	1.504	40	30		DCEBHM
O=C(N[O-])c1nc(N2CCOCC2)ncc1Br	ZINC000217597294	257131630	/nfs/dbraw/zinc/13/16/30/257131630.db2.gz	HHOVNWHGBIJOJH-UHFFFAOYSA-N	-1	3	303.116	0.195	40	30		DCEBHM
COC(=O)C1=C2C(=O)c3c([O-])cc(CO)cc3O[C@@H]2[C@@H](O)C=C1	ZINC000014719062	395689557	/nfs/dbraw/zinc/68/95/57/395689557.db2.gz	JCHWTVUGTSYUOL-BJOHPYRUSA-N	-1	3	318.281	0.229	40	30	biogenic,in-vitro	DCEBHM
O=C(/C(=N\c1ccccc1[O-])N1CCOCC1)N1CCOCC1	ZINC000255190670	238164088	/nfs/dbraw/zinc/16/40/88/238164088.db2.gz	YSGQFXTYMGOKCI-BMRADRMJSA-N	-1	3	319.361	0.613	40	30		DCEBHM
CCc1nnc(NN=Cc2ccc([O-])c(OC)c2[N+](=O)[O-])n1N	ZINC000408720543	417165340	/nfs/dbraw/zinc/16/53/40/417165340.db2.gz	UBQHHBHFLQZWIF-MKMNVTDBSA-N	-1	3	321.297	0.623	40	30		DCEBHM
COC(=O)C1=C2C(=O)c3c([O-])cc(CO)cc3O[C@@H]2[C@H](O)C=C1	ZINC000014719064	277051504	/nfs/dbraw/zinc/05/15/04/277051504.db2.gz	JCHWTVUGTSYUOL-RFAUZJTJSA-N	-1	3	318.281	0.229	40	30	biogenic,in-vitro	DCEBHM
COc1ccc([C@H]2C[C@]3(O)C[C@@](C#N)(C(=O)[N-]3)C2(C#N)C#N)cc1	ZINC000013143174	295250572	/nfs/dbraw/zinc/25/05/72/295250572.db2.gz	TUBSHGMYUSIEGO-UNEWFSDZSA-N	-1	3	322.324	0.935	40	30		DCEBHM
COC(=O)C1=C2C(=O)c3c([O-])cc(CO)cc3O[C@H]2[C@H](O)C=C1	ZINC000014719063	277051377	/nfs/dbraw/zinc/05/13/77/277051377.db2.gz	JCHWTVUGTSYUOL-PSLIRLAXSA-N	-1	3	318.281	0.229	40	30	biogenic,in-vitro	DCEBHM
N#CC1=C([O-])NC(N2CCN(C=O)CC2)=NC12CCCCCC2	ZINC000010385591	395686111	/nfs/dbraw/zinc/68/61/11/395686111.db2.gz	XUKYCDPWBKTXMW-CYBMUJFWSA-N	-1	3	317.393	0.479	40	30		DCEBHM
CCOC(=O)C(=N[N-]c1ccc(S(N)(=O)=O)cc1)C(C)=O	ZINC000000368988	395680288	/nfs/dbraw/zinc/68/02/88/395680288.db2.gz	DKVVHIKJWVKDHP-RVDMUPIBSA-N	-1	3	313.335	0.254	40	30		DCEBHM
COc1ccc(CN=Nc2nc3c([n-]2)nc[nH]c3=O)c(O)c1	ZINC000006024891	181307182	/nfs/dbraw/zinc/30/71/82/181307182.db2.gz	NROSRDJMZIHUOM-FZSIALSZSA-N	-1	3	300.278	0.806	40	30		DCEBHM
COC(=O)C1=C2C(=O)c3c([O-])cc(CO)cc3O[C@H]2[C@@H](O)C=C1	ZINC000014719060	277051417	/nfs/dbraw/zinc/05/14/17/277051417.db2.gz	JCHWTVUGTSYUOL-VFZGTOFNSA-N	-1	3	318.281	0.229	40	30	biogenic,in-vitro	DCEBHM
C=CCn1c([O-])c(CN2CCN(C)CC2)c(C)c(C#N)c1=O	ZINC000019681497	182136856	/nfs/dbraw/zinc/13/68/56/182136856.db2.gz	KYRVISBGDLZPDG-UHFFFAOYSA-N	-1	3	302.378	0.667	40	30		DCEBHM
CCCn1c([O-])c(CN2CCN(C)CC2)c(C)c(C#N)c1=O	ZINC000019690866	182136867	/nfs/dbraw/zinc/13/68/67/182136867.db2.gz	MNABSHHTHSCTJV-UHFFFAOYSA-N	-1	3	304.394	0.891	40	30		DCEBHM