smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)[C@](O)(CO)[C@@H]1Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1	ZINC000014686464	291100926	/nfs/dbraw/zinc/10/09/26/291100926.db2.gz	AKJQUGNUJATZNP-YWZLYKJASA-N	0	0	385.372	0.597	1	5	biogenic,in-vitro	GCBFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CO[C@@H](C[N+](C)(C)C)C3)[C@H](C)[C@H]12	ZINC000026831376	717114109	/nfs/dbraw/zinc/11/41/09/717114109.db2.gz	NPOINZUONRYRCB-YOVYLDAJSA-O	0	0	385.506	0.737	1	5		GCBFRN
O=c1[nH]c2c(cc(Cl)c(Cl)c2[N+](=O)[O-])n1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000006524578	209654105	/nfs/dbraw/zinc/65/41/05/209654105.db2.gz	VJIJPZLRHFYQRV-VVFBATEQSA-N	0	0	380.140	0.568	1	5		GCBFRN
O=C(c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000028001178	209244543	/nfs/dbraw/zinc/24/45/43/209244543.db2.gz	NDSLOJPCFZVFLS-SPUZQDLCSA-N	0	0	375.333	0.644	1	5		GCBFRN
COC(=O)C1CCN([C@@H]2CN(Cc3ccc([N+](=O)[O-])cc3)S(=O)(=O)C2)CC1	ZINC000095600398	211281738	/nfs/dbraw/zinc/28/17/38/211281738.db2.gz	HYJAFNZJEVOLPF-MRXNPFEDSA-N	0	0	397.453	0.994	3	5		GCBFRN
COC(=O)[C@@](O)(CO)[C@H]1Cc2c(cc(O)c3c(=O)c4ccccc4n(C)c23)O1	ZINC000014686466	291100922	/nfs/dbraw/zinc/10/09/22/291100922.db2.gz	AKJQUGNUJATZNP-FOIQADDNSA-N	0	0	385.372	0.597	1	5	biogenic,in-vitro	GCBFRN
Nc1nc(=O)n([C@H]2CC[C@H](NS(=O)(=O)c3ccc([N+](=O)[O-])cc3)C2)cc1F	ZINC000049032390	205125051	/nfs/dbraw/zinc/12/50/51/205125051.db2.gz	FFUATTBAGBGJMR-ONGXEEELSA-N	0	0	397.388	0.945	1	5		GCBFRN
O=[N+]([O-])c1ccc([C@H](O)c2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1	ZINC000006093203	203827159	/nfs/dbraw/zinc/82/71/59/203827159.db2.gz	MCUKHKIDZNIJGQ-ICUGJSFKSA-N	0	0	377.349	0.494	1	5		GCBFRN
O=C(c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1)c1cccc([N+](=O)[O-])c1	ZINC000028005323	209243920	/nfs/dbraw/zinc/24/39/20/209243920.db2.gz	ONHOLJPOJQJRQG-SPUZQDLCSA-N	0	0	375.333	0.644	1	5		GCBFRN
O=[N+]([O-])c1ccc([C@@H](O)c2ccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1	ZINC000003778076	209229851	/nfs/dbraw/zinc/22/98/51/209229851.db2.gz	MCUKHKIDZNIJGQ-SFFUCWETSA-N	0	0	377.349	0.494	1	5		GCBFRN
CCOC(=O)[C@H](C)S(=O)(=O)c1nnc(-c2ncc([N+](=O)[O-])n2C)s1	ZINC000028570488	204876516	/nfs/dbraw/zinc/87/65/16/204876516.db2.gz	JTEHZIYLBHHNRX-LURJTMIESA-N	0	0	375.388	0.572	1	5		GCBFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3CO[C@H](C[N+](C)(C)C)C3)[C@H](C)[C@H]12	ZINC000026831387	717114250	/nfs/dbraw/zinc/11/42/50/717114250.db2.gz	NPOINZUONRYRCB-BUCHIQEDSA-O	0	0	385.506	0.737	1	5		GCBFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)c2nc3cc4ccccc4cc3nc12	ZINC000005822359	204153467	/nfs/dbraw/zinc/15/34/67/204153467.db2.gz	VLALGVDYALURRM-SOUVJXGZSA-N	0	0	380.360	0.427	1	5		GCBFRN
NS(=O)(=O)c1cn(CC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)ccc1=O	ZINC000095560308	205499205	/nfs/dbraw/zinc/49/92/05/205499205.db2.gz	LRXCGFYOSHVODE-UHFFFAOYSA-N	0	0	386.773	0.696	1	5		GCBFRN
COC(=O)C1CCN([C@H]2CN(Cc3ccc([N+](=O)[O-])cc3)S(=O)(=O)C2)CC1	ZINC000095600399	211281865	/nfs/dbraw/zinc/28/18/65/211281865.db2.gz	HYJAFNZJEVOLPF-INIZCTEOSA-N	0	0	397.453	0.994	3	5		GCBFRN
O=C(c1ccc(O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1)c1ccc([N+](=O)[O-])cc1	ZINC000028012261	206303191	/nfs/dbraw/zinc/30/31/91/206303191.db2.gz	NDSLOJPCFZVFLS-BZZMCLGOSA-N	0	0	375.333	0.644	1	5		GCBFRN
O=c1[nH]c2c(cc(Cl)c(Cl)c2[N+](=O)[O-])n1[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049016722	207704672	/nfs/dbraw/zinc/70/46/72/207704672.db2.gz	VJIJPZLRHFYQRV-PRTGYXNQSA-N	0	0	380.140	0.568	1	5		GCBFRN
C[C@H](Cn1ncnn1)n1cnc2cc3c(cc2c1=O)nnn(CC(F)F)c3=O	ZINC000073164828	208032680	/nfs/dbraw/zinc/03/26/80/208032680.db2.gz	GNSDTTKQERXKAV-MRVPVSSYSA-N	0	0	389.326	0.014	1	5		GCBFRN
O=C(Cc1nc(N2CCOCC2)cc(=O)[nH]1)Nc1ccc(F)c([N+](=O)[O-])c1	ZINC000095573041	136182253	/nfs/dbraw/zinc/18/22/53/136182253.db2.gz	ZHUGIRWYGVFSFO-UHFFFAOYSA-N	0	0	377.332	0.835	1	5		GCBFRN
Cn1c(=O)nc2n(-c3ccc(S(C)(=O)=O)cc3)c3ccccc3nc-2c1=O	ZINC000029482878	207363123	/nfs/dbraw/zinc/36/31/23/207363123.db2.gz	CRTFMTIVYBFBBK-UHFFFAOYSA-N	0	0	382.401	0.988	1	5		GCBFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)c2nc3cc4ccccc4cc3nc12	ZINC000001857645	212258291	/nfs/dbraw/zinc/25/82/91/212258291.db2.gz	VLALGVDYALURRM-RRFJBIMHSA-N	0	0	380.360	0.427	1	5		GCBFRN
C/C=C1/CC[C@@](C)(OC(C)=O)C(=O)OC[C@@]2(O)CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23	ZINC000238738579	717162320	/nfs/dbraw/zinc/16/23/20/717162320.db2.gz	BCTFRFZFGWMLHI-WLQRGLDHSA-N	0	0	397.424	0.725	1	5		GCBFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@H]3CO[C@@H](C[N+](C)(C)C)C3)[C@H](C)[C@H]12	ZINC000026831380	221647574	/nfs/dbraw/zinc/64/75/74/221647574.db2.gz	NPOINZUONRYRCB-FAYOZSNISA-O	0	0	385.506	0.737	1	5		GCBFRN
CCOC(=O)C1CCN(Cc2cc3[nH]c(=O)c(=O)[nH]c3cc2[N+](=O)[O-])CC1	ZINC000027758479	207329992	/nfs/dbraw/zinc/32/99/92/207329992.db2.gz	MPVDGANTIKPFNK-UHFFFAOYSA-N	0	0	376.369	0.900	1	5		GCBFRN
CC1=C(C(=O)N(CCO)CCO)[C@H](c2cccc([N+](=O)[O-])c2)NC(=S)N1	ZINC000103295086	208423115	/nfs/dbraw/zinc/42/31/15/208423115.db2.gz	HELNXNMFRDFUEY-AWEZNQCLSA-N	0	0	380.426	0.201	1	5		GCBFRN
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](CO)O2)c2nc3ccc4ccccc4c3nc12	ZINC000001857646	212259365	/nfs/dbraw/zinc/25/93/65/212259365.db2.gz	JHXMHXNXWGYMMR-MELADBBJSA-N	0	0	380.360	0.427	1	5		GCBFRN
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CO[C@H](C[N+](C)(C)C)C3)[C@H](C)[C@H]12	ZINC000026831383	207318994	/nfs/dbraw/zinc/31/89/94/207318994.db2.gz	NPOINZUONRYRCB-UYYXNEDZSA-O	0	0	385.506	0.737	1	5		GCBFRN