smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)NCCC(=O)[O-])ccc1n2C	ZINC000026281936	563025538	/nfs/dbraw/zinc/02/55/38/563025538.db2.gz	NELUKXUBXBNSTA-UHFFFAOYSA-N	-1	3	491.548	3.043	1	5		JGBFHM
O=C([N-]c1nc2c([N+](=O)[O-])cccc2n2c(=O)n(-c3ccccc3)nc12)NCc1ccccc1	ZINC000040943223	563159054	/nfs/dbraw/zinc/15/90/54/563159054.db2.gz	ULHVVVYPSQOVIK-UHFFFAOYSA-N	-1	3	455.434	3.263	1	5		JGBFHM
CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CCC(N4CCCCC4)CC3)nc21	ZINC000028868091	563083904	/nfs/dbraw/zinc/08/39/04/563083904.db2.gz	LJIPWHNZXUXLAH-UHFFFAOYSA-N	-1	3	457.531	3.213	1	5		JGBFHM
CC(C)c1noc(C2CCN(c3ncnc([N-]c4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)n1	ZINC000040873673	563151792	/nfs/dbraw/zinc/15/17/92/563151792.db2.gz	GWURHCBAFSQBSE-UHFFFAOYSA-N	-1	3	487.542	3.422	1	5		JGBFHM
O=C([O-])C[C@@H](NC(=O)c1cc(C(=O)Nc2ccc3c(c2)CNCC3)cc([N+](=O)[O-])c1)c1ccccc1	ZINC000036269320	563125054	/nfs/dbraw/zinc/12/50/54/563125054.db2.gz	JCOVTLVBRHTAIH-HSZRJFAPSA-N	-1	3	488.500	3.439	1	5		JGBFHM
O=C([O-])c1cccc2c(=O)c3ccccc3n(C[C@@H](O)CN3CCN(C4CCCCC4)CC3)c12	ZINC000049588928	563203035	/nfs/dbraw/zinc/20/30/35/563203035.db2.gz	GGEWKBOTQBMEGV-FQEVSTJZSA-N	-1	3	463.578	3.164	1	5		JGBFHM
CS(=O)(=O)c1ccc([N-]c2ncnc(N3CCC(c4nc(CC5CC5)no4)CC3)c2[N+](=O)[O-])cc1	ZINC000040379555	563137209	/nfs/dbraw/zinc/13/72/09/563137209.db2.gz	FKWBGWZLMJQVTH-UHFFFAOYSA-N	-1	3	499.553	3.251	1	5		JGBFHM
Cn1c2cc(N3CCN(c4nc5ccccc5o4)CC3)c(N)cc2c(=O)c2c(O)cc([O-])cc21	ZINC000040952054	563159852	/nfs/dbraw/zinc/15/98/52/563159852.db2.gz	BWYBFUAIMROJFW-UHFFFAOYSA-N	-1	3	457.490	3.153	1	5		JGBFHM
COc1cc(=O)c2c([O-])c3cc([N+](=O)[O-])c(N4CCN(c5ccccn5)CC4)cc3n(C)c-2c1	ZINC000038269704	563133684	/nfs/dbraw/zinc/13/36/84/563133684.db2.gz	CXDKCDVEZLHQFS-UHFFFAOYSA-N	-1	3	461.478	3.036	1	5		JGBFHM
COc1cc([O-])c2c(=O)c3cc([N+](=O)[O-])c(N4CCN(c5ccccn5)CC4)cc3n(C)c2c1	ZINC000038269704	563133685	/nfs/dbraw/zinc/13/36/85/563133685.db2.gz	CXDKCDVEZLHQFS-UHFFFAOYSA-N	-1	3	461.478	3.036	1	5		JGBFHM
COc1cc(=O)c2c([O-])c3cc(N)c(N4CCN(c5nc6ccccc6o5)CC4)cc3n(C)c-2c1	ZINC000042891344	563163576	/nfs/dbraw/zinc/16/35/76/563163576.db2.gz	FYOZEAZUNXOJKR-UHFFFAOYSA-N	-1	3	471.517	3.456	1	5		JGBFHM
COc1cc([O-])c2c(c1)n(C)c1cc(N3CCN(c4nc5ccccc5o4)CC3)c(N)cc1c2=O	ZINC000042891344	563163577	/nfs/dbraw/zinc/16/35/77/563163577.db2.gz	FYOZEAZUNXOJKR-UHFFFAOYSA-N	-1	3	471.517	3.456	1	5		JGBFHM
CCOC(=O)[C@H]1n2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)CS1(=O)=O)C(=O)[N-]C4=O	ZINC000028762446	563078275	/nfs/dbraw/zinc/07/82/75/563078275.db2.gz	UYHCMCQUZNDMRW-DEOSSOPVSA-N	-1	3	487.493	3.234	1	5		JGBFHM
COc1ccc([C@@H]2Oc3c(OC)cc4c([O-])c5c(=O)cccc-5oc4c3O[C@H]2CO)cc1O	ZINC000013380991	560215927	/nfs/dbraw/zinc/21/59/27/560215927.db2.gz	WQAYAASFEHKNCW-RXVVDRJESA-N	-1	3	452.415	3.248	1	5	biogenic,in-vitro	JGBFHM
COc1ccc([C@@H]2Oc3c(OC)cc4c(=O)c5c([O-])cccc5oc4c3O[C@H]2CO)cc1O	ZINC000013380991	560215928	/nfs/dbraw/zinc/21/59/28/560215928.db2.gz	WQAYAASFEHKNCW-RXVVDRJESA-N	-1	3	452.415	3.248	1	5	biogenic,in-vitro	JGBFHM
CS(=O)(=O)N1CCn2c3c4[nH]c5ccccc5c4c4c(c3c3cccc(c32)C1)C(=O)[N-]C4=O	ZINC000014945564	563006685	/nfs/dbraw/zinc/00/66/85/563006685.db2.gz	MFBUZGZIEBTKJO-UHFFFAOYSA-N	-1	3	458.499	3.088	1	5		JGBFHM
C=Cc1cc(OC)c2c(c1)c(=O)oc1c2cc(OC)c2c([O-])ccc([C@H]3O[C@H](C)[C@H](O)[C@H](O)[C@H]3O)c12	ZINC000042879101	563163277	/nfs/dbraw/zinc/16/32/77/563163277.db2.gz	MSXWAMODDZJPTG-QGZLGSDISA-N	-1	3	494.496	3.008	1	5	in-vitro	JGBFHM
O=C([N-]n1c(=O)c2n[nH]c(-c3cccs3)c2nc1-c1cccc([N+](=O)[O-])c1)c1cccnc1	ZINC000049033038	563198129	/nfs/dbraw/zinc/19/81/29/563198129.db2.gz	YLFXXYZJJJGSQC-UHFFFAOYSA-N	-1	3	459.447	3.202	1	5		JGBFHM
COc1cc(C)cc2c(=O)oc3c(cc(OC)c4c([O-])ccc([C@H]5O[C@H](C)[C@@H](O)[C@@](C)(O)[C@@H]5O)c34)c12	ZINC000001582702	194128707	/nfs/dbraw/zinc/12/87/07/194128707.db2.gz	BJPYMDSMDBCKEP-HCFDHQIVSA-N	-1	3	496.512	3.063	1	5		JGBFHM
O=C(NCCCCCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H]1CCc2ccccc2C1	ZINC000013443343	562963789	/nfs/dbraw/zinc/96/37/89/562963789.db2.gz	OCJWJVGLCJGMQU-HXUWFJFHSA-N	-1	3	459.568	3.355	1	5		JGBFHM
CCOC(=O)[C@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc([N+](=O)[O-])c1	ZINC000026647317	563031855	/nfs/dbraw/zinc/03/18/55/563031855.db2.gz	XEFCJKQFTQLWHX-INIZCTEOSA-N	-1	3	460.295	3.407	1	5		JGBFHM
CCOC(=O)[C@@H]1n2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)CS1(=O)=O)C(=O)[N-]C4=O	ZINC000028762444	563078282	/nfs/dbraw/zinc/07/82/82/563078282.db2.gz	UYHCMCQUZNDMRW-XMMPIXPASA-N	-1	3	487.493	3.234	1	5		JGBFHM
CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3[n-]2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	ZINC000043013907	563164363	/nfs/dbraw/zinc/16/43/63/563164363.db2.gz	ZJOYILLQBHYBAT-UHFFFAOYSA-N	-1	3	450.474	3.364	1	5		JGBFHM
CCOC(=O)[C@@H]1[N-]c2cc(Cl)cc(Cl)c2S(=O)(=O)N1Cc1cccc([N+](=O)[O-])c1	ZINC000026647312	563031852	/nfs/dbraw/zinc/03/18/52/563031852.db2.gz	XEFCJKQFTQLWHX-MRXNPFEDSA-N	-1	3	460.295	3.407	1	5		JGBFHM
CCCc1noc(C2CCN(c3ncnc([N-]c4ccc(S(C)(=O)=O)cc4)c3[N+](=O)[O-])CC2)n1	ZINC000040845914	563149182	/nfs/dbraw/zinc/14/91/82/563149182.db2.gz	HROYOPFZZRTECV-UHFFFAOYSA-N	-1	3	487.542	3.251	1	5		JGBFHM
O=C1[N-]C(=O)C(CSCc2ccc([N+](=O)[O-])cc2)(CSCc2ccc([N+](=O)[O-])cc2)N1	ZINC000027181267	563040762	/nfs/dbraw/zinc/04/07/62/563040762.db2.gz	FGSYJGZLKDLUQA-UHFFFAOYSA-N	-1	3	462.509	3.248	1	5		JGBFHM
O=C([N-]N1C(=S)N=NC1Cc1csc(NC(=O)c2ccccc2)n1)c1cccc([N+](=O)[O-])c1	ZINC000028815444	563079366	/nfs/dbraw/zinc/07/93/66/563079366.db2.gz	PSWQKOXHXYUZJI-UHFFFAOYSA-N	-1	3	481.519	3.159	1	5		JGBFHM
O=C([N-]n1c(=O)c2n[nH]c(-c3ccc(F)cc3)c2nc1-c1cccc([N+](=O)[O-])c1)c1cccnc1	ZINC000049033574	563198232	/nfs/dbraw/zinc/19/82/32/563198232.db2.gz	CPRMBGJYBSLDCA-UHFFFAOYSA-N	-1	3	471.408	3.280	1	5		JGBFHM
O=C([N-]n1c(=O)c2n[nH]c(CCc3ccccc3)c2nc1-c1cccc([N+](=O)[O-])c1)c1cccnc1	ZINC000049034817	563198614	/nfs/dbraw/zinc/19/86/14/563198614.db2.gz	LAOOZQREUNXTOO-UHFFFAOYSA-N	-1	3	481.472	3.259	1	5		JGBFHM
O=C(NCCCCCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H]1CCc2ccccc2C1	ZINC000013443347	562963787	/nfs/dbraw/zinc/96/37/87/562963787.db2.gz	OCJWJVGLCJGMQU-FQEVSTJZSA-N	-1	3	459.568	3.355	1	5		JGBFHM
O=C([O-])C[C@H](NC(=O)c1cc(C(=O)Nc2ccc3c(c2)CNCC3)cc([N+](=O)[O-])c1)c1ccccc1	ZINC000036269324	563124986	/nfs/dbraw/zinc/12/49/86/563124986.db2.gz	JCOVTLVBRHTAIH-QHCPKHFHSA-N	-1	3	488.500	3.439	1	5		JGBFHM
CS(=O)(=O)c1ccc([N-]c2ncnc(N3CCC(c4nc(C5CC5)no4)CC3)c2[N+](=O)[O-])cc1	ZINC000040846106	563149186	/nfs/dbraw/zinc/14/91/86/563149186.db2.gz	RMQBCFUMFGANFC-UHFFFAOYSA-N	-1	3	485.526	3.176	1	5		JGBFHM
COc1cccc(C(=O)Nc2ccc3c(c2)[C@@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H](O)CC3)c1	ZINC000040893155	563153444	/nfs/dbraw/zinc/15/34/44/563153444.db2.gz	YEWMVMCFBUTPDF-DHIUTWEWSA-N	-1	3	497.529	3.182	1	5		JGBFHM
O=C([O-])c1cccc2c(=O)c3ccccc3n(C[C@H](O)CN3CCN(C4CCCCC4)CC3)c12	ZINC000049588926	563203043	/nfs/dbraw/zinc/20/30/43/563203043.db2.gz	GGEWKBOTQBMEGV-HXUWFJFHSA-N	-1	3	463.578	3.164	1	5		JGBFHM