smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccccc3OC)c([N+](=O)[O-])c2)cc1	ZINC000009492870	524693604	/nfs/dbraw/zinc/69/36/04/524693604.db2.gz	DHTWGCMOMYESRM-HYARGMPZSA-N	-1	1	456.480	3.859	10	30		JHEEMM
O=[N+]([O-])c1ccc(N=NCc2cccc(O)c2O)c(S(=O)(=O)[N-]c2ccccc2Cl)c1	ZINC000009097032	527360042	/nfs/dbraw/zinc/36/00/42/527360042.db2.gz	CRWNXENKMVLJDE-SRZZPIQSSA-N	-1	1	462.871	3.906	10	30		JHEEMM
CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(C=C3C(=O)NN(c4cccc(Cl)c4)C3=O)o2)cc1	ZINC000000995444	553897234	/nfs/dbraw/zinc/89/72/34/553897234.db2.gz	UDVRXNDJGMJHAM-XDHOZWIPSA-N	-1	1	485.905	3.727	10	30		JHEEMM
COc1ccc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccc(OC)cc3)cc2[N+](=O)[O-])cc1	ZINC000009613173	523447342	/nfs/dbraw/zinc/44/73/42/523447342.db2.gz	TZBIRGQNWKJAFY-HYARGMPZSA-N	-1	1	456.480	3.859	10	30		JHEEMM
COc1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1[N-][NH+]=Cc1ccc(N(C)C)cc1	ZINC000009335533	524642199	/nfs/dbraw/zinc/64/21/99/524642199.db2.gz	PVRNVVSMBTUKFE-HZHRSRAPSA-N	-1	1	469.523	3.916	10	30		JHEEMM
CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000102717315	130263747	/nfs/dbraw/zinc/26/37/47/130263747.db2.gz	UGWMCTOJUIOWSA-SADKCHQCSA-N	-1	1	462.458	3.795	10	30		JHEEMM
O=C(CSc1nnc(NN=Cc2ccc(O)cc2O)[n-]1)Nc1cccc(Cl)c1Cl	ZINC000020429007	527049289	/nfs/dbraw/zinc/04/92/89/527049289.db2.gz	BVMOHHZFVMMXDT-IFRROFPPSA-N	-1	1	453.311	3.700	10	30		JHEEMM
COc1ccc([N-]S(=O)(=O)c2ccc(N=NCc3ccc(N(C)C)cc3)c([N+](=O)[O-])c2)cc1	ZINC000009183587	524691179	/nfs/dbraw/zinc/69/11/79/524691179.db2.gz	LWYGZVYUYGJDRL-HZHRSRAPSA-N	-1	1	469.523	3.916	10	30		JHEEMM
COc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1	ZINC000102627427	130226993	/nfs/dbraw/zinc/22/69/93/130226993.db2.gz	XNQFYEOFVCUMCJ-LSEDRAHMSA-N	-1	1	463.515	3.805	10	30		JHEEMM
COc1cccc([C@@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)c1	ZINC000102627427	130226994	/nfs/dbraw/zinc/22/69/94/130226994.db2.gz	XNQFYEOFVCUMCJ-LSEDRAHMSA-N	-1	1	463.515	3.805	10	30		JHEEMM
O=C(CSc1nnc(NN=Cc2ccc(Br)cc2)[n-]1)c1ccc2c(c1)OCO2	ZINC000020457370	527049204	/nfs/dbraw/zinc/04/92/04/527049204.db2.gz	XMRJQZMEARTIKV-DNTJNYDQSA-N	-1	1	460.313	3.717	10	30		JHEEMM
COc1ccc(O)c(C=NNc2nnc(SCC(=O)Nc3ccc(C)cc3Br)[n-]2)c1	ZINC000020356956	555787194	/nfs/dbraw/zinc/78/71/94/555787194.db2.gz	ZUHLNBUCPCCXPR-ZVBGSRNCSA-N	-1	1	491.371	3.767	10	30		JHEEMM
CCCCNC(=O)[N-]S(=O)(=O)c1cc(Cl)ccc1C(=O)N[C@@H](C)c1ccccc1OC	ZINC000048533944	569846266	/nfs/dbraw/zinc/84/62/66/569846266.db2.gz	CIYZAKDUSMMKEM-AWEZNQCLSA-N	-1	1	467.975	3.832	10	30		JHEEMM
CCCCNC([O-])=NS(=O)(=O)c1cc(Cl)ccc1C(=O)N[C@@H](C)c1ccccc1OC	ZINC000048533944	569846267	/nfs/dbraw/zinc/84/62/67/569846267.db2.gz	CIYZAKDUSMMKEM-AWEZNQCLSA-N	-1	1	467.975	3.832	10	30		JHEEMM
COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2c2nnc(C)s2)c1	ZINC000102627438	130227107	/nfs/dbraw/zinc/22/71/07/130227107.db2.gz	XNQFYEOFVCUMCJ-AYVZQIDNSA-N	-1	1	463.515	3.805	10	30		JHEEMM
COc1cccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)=C([O-])C(=O)N2c2nnc(C)s2)c1	ZINC000102627438	130227112	/nfs/dbraw/zinc/22/71/12/130227112.db2.gz	XNQFYEOFVCUMCJ-AYVZQIDNSA-N	-1	1	463.515	3.805	10	30		JHEEMM
Cc1csc(NC(=O)CSc2nnc(NN=Cc3cccc(Br)c3)[n-]2)n1	ZINC000020427013	526385907	/nfs/dbraw/zinc/38/59/07/526385907.db2.gz	XBXPTVRTFMIODA-UBKPWBPPSA-N	-1	1	452.363	3.509	10	30		JHEEMM
CCOc1ccc(C(=O)C2=C([O-])C(=O)N(c3cc(C)on3)[C@H]2c2ccc(C(=O)OC)cc2)cc1	ZINC000102717311	130263760	/nfs/dbraw/zinc/26/37/60/130263760.db2.gz	UGWMCTOJUIOWSA-AGGMBTAESA-N	-1	1	462.458	3.795	10	30		JHEEMM
COc1ccc([N-]S(=O)(=O)c2cc(/N=C/c3cccc([N+](=O)[O-])c3)ccc2N2CCOCC2)cc1	ZINC000009662899	524685364	/nfs/dbraw/zinc/68/53/64/524685364.db2.gz	WSIAKIAHQHOVOQ-KOEQRZSOSA-N	-1	1	496.545	3.991	10	30		JHEEMM
CCCCNC(=O)[N-]S(=O)(=O)c1cc(Cl)ccc1C(=O)N[C@H](C)c1ccccc1OC	ZINC000048533946	569846274	/nfs/dbraw/zinc/84/62/74/569846274.db2.gz	CIYZAKDUSMMKEM-CQSZACIVSA-N	-1	1	467.975	3.832	10	30		JHEEMM
CCCCNC([O-])=NS(=O)(=O)c1cc(Cl)ccc1C(=O)N[C@H](C)c1ccccc1OC	ZINC000048533946	569846275	/nfs/dbraw/zinc/84/62/75/569846275.db2.gz	CIYZAKDUSMMKEM-CQSZACIVSA-N	-1	1	467.975	3.832	10	30		JHEEMM
O=C([O-])c1ccc(S(=O)(=O)N=C2C=C(Nc3ccccc3F)C(=O)c3ccccc32)cc1	ZINC000001926319	194155658	/nfs/dbraw/zinc/15/56/58/194155658.db2.gz	LWAKZCIYRXJCJV-LHLOQNFPSA-N	-1	1	450.447	3.894	10	30		JHEEMM
CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1Cl)c1csc(N)n1	ZINC000022192281	518464743	/nfs/dbraw/zinc/46/47/43/518464743.db2.gz	MZUXPGJSEQCONL-UFFVCSGVSA-N	-1	1	466.932	3.924	10	30		JHEEMM