smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccc(OC)cc2[O-])[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	ZINC000019848917	555510611	/nfs/dbraw/zinc/51/06/11/555510611.db2.gz	RLSPUGROUIKIDX-CMCWBKRRSA-N	-1	3	454.479	2.483	40	10		JECBHM
COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCc1ccc(S(N)(=O)=O)cc1	ZINC000020287299	555755772	/nfs/dbraw/zinc/75/57/72/555755772.db2.gz	UIPORYFYEORGDY-MOSHPQCFSA-N	-1	3	499.574	2.273	40	10		JECBHM
COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(I)c1OC(C)=O	ZINC000408762604	570037198	/nfs/dbraw/zinc/03/71/98/570037198.db2.gz	PQGISQUAIKXOKH-SDQBBNPISA-N	-1	3	460.249	2.332	40	10		JECBHM
CCC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccc(OC)cc2[O-])[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21	ZINC000006577553	554552973	/nfs/dbraw/zinc/55/29/73/554552973.db2.gz	RLSPUGROUIKIDX-AZXNSQLWSA-N	-1	3	454.479	2.483	40	10		JECBHM
COc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](c2ccc(OC)cc2[O-])[NH2+][C@@]3(CCSC)C(=O)[O-])cc1	ZINC000019848583	555510218	/nfs/dbraw/zinc/51/02/18/555510218.db2.gz	XFHSYDWHPZOBMB-PWSZPPJVSA-N	-1	3	486.546	2.436	40	10		JECBHM
CCC[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccc(OC)cc2[O-])[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@@H]21	ZINC000019848918	555510550	/nfs/dbraw/zinc/51/05/50/555510550.db2.gz	RLSPUGROUIKIDX-VKDGWMQASA-N	-1	3	454.479	2.483	40	10		JECBHM
Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)[N-]Cc3ccc(N4CCN(C)CC4)cc3)s2)c1	ZINC000223359008	569908587	/nfs/dbraw/zinc/90/85/87/569908587.db2.gz	ZBNQMYNFCUCMOU-UHFFFAOYSA-N	-1	3	486.623	2.329	40	10		JECBHM
COc1ccc(N2C(=O)[C@H]3[C@H](c4ccc(OC)cc4[O-])[NH2+][C@@](CCSC)(C(=O)[O-])[C@@H]3C2=O)cc1	ZINC000008868148	554761994	/nfs/dbraw/zinc/76/19/94/554761994.db2.gz	XFHSYDWHPZOBMB-KCOOYEKVSA-N	-1	3	486.546	2.436	40	10		JECBHM
COc1cccc([C@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@@H]32)c1[O-]	ZINC000100130644	569753429	/nfs/dbraw/zinc/75/34/29/569753429.db2.gz	ZXWDWYSITBIUGA-RGKFVRLKSA-N	-1	3	496.907	2.294	40	10		JECBHM
COc1cc(S(=O)(=O)[N-]c2ccc(C)cc2)ccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O	ZINC000408532662	570188654	/nfs/dbraw/zinc/18/86/54/570188654.db2.gz	QQZUVPKMEQUALM-UHFFFAOYSA-N	-1	3	458.496	2.151	40	10		JECBHM
CCOc1cccc([C@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]32)c1[O-]	ZINC000009968589	195041286	/nfs/dbraw/zinc/04/12/86/195041286.db2.gz	MXGAIUNQEBMILM-MAUQACMESA-N	-1	3	490.516	2.026	40	10		JECBHM
CSCC[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccc(O)cc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000019972696	555574286	/nfs/dbraw/zinc/57/42/86/555574286.db2.gz	KKHQMUOUNGXXQT-YWNPBTLJSA-N	-1	3	456.520	2.120	40	10		JECBHM
CSCC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccc(O)cc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000018152662	556294836	/nfs/dbraw/zinc/29/48/36/556294836.db2.gz	KKHQMUOUNGXXQT-QPXQOZNCSA-N	-1	3	456.520	2.120	40	10		JECBHM
COc1cc(/C=C2/C(=N)N3N=C(CC(=O)N4CCCCC4)SC3=NC2=O)cc(OC)c1[O-]	ZINC000103101614	569832906	/nfs/dbraw/zinc/83/29/06/569832906.db2.gz	WWZKMAKLFSFPOS-DVWNZROTSA-N	-1	3	457.512	2.431	40	10		JECBHM
Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)[N-]Cc3ccc(N4CCN(C)CC4)cc3)s2)cc1	ZINC000224121442	569933848	/nfs/dbraw/zinc/93/38/48/569933848.db2.gz	USKCIKMBVAVXNF-UHFFFAOYSA-N	-1	3	486.623	2.329	40	10		JECBHM
CCC[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccc(OC)cc2[O-])[C@H]2C(=O)N(c3ccc(OC)cc3)C(=O)[C@H]21	ZINC000006577554	554552971	/nfs/dbraw/zinc/55/29/71/554552971.db2.gz	RLSPUGROUIKIDX-XHOYROJHSA-N	-1	3	454.479	2.483	40	10		JECBHM
COc1cccc([C@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@@H]3C(=O)N(c4ccc(Cl)cc4)C(=O)[C@H]32)c1[O-]	ZINC000015276769	555892202	/nfs/dbraw/zinc/89/22/02/555892202.db2.gz	ZXWDWYSITBIUGA-LFALDJFMSA-N	-1	3	496.907	2.294	40	10		JECBHM
COc1ccc(N2CCN(C(=O)[C@@H](C)[N-]S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1	ZINC000408616837	569975837	/nfs/dbraw/zinc/97/58/37/569975837.db2.gz	BGDZAFZBTVGXHP-OAHLLOKOSA-N	-1	3	467.975	2.373	40	10		JECBHM
COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000408764527	570037719	/nfs/dbraw/zinc/03/77/19/570037719.db2.gz	ULFVYHOLQNKRLZ-YVLHZVERSA-N	-1	3	477.476	2.478	40	10		JECBHM
COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@](CCSC)(C(=O)[O-])[NH2+][C@@H]3c2ccc(OC)cc2[O-])cc1	ZINC000008868152	554762015	/nfs/dbraw/zinc/76/20/15/554762015.db2.gz	XFHSYDWHPZOBMB-ZBNTXBBCSA-N	-1	3	486.546	2.436	40	10		JECBHM
CSCC[C@@]1(C(=O)[O-])[NH2+][C@@H](c2ccc(O)cc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000008964371	525557520	/nfs/dbraw/zinc/55/75/20/525557520.db2.gz	KKHQMUOUNGXXQT-KEXUJGGDSA-N	-1	3	456.520	2.120	40	10		JECBHM
CCOc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1[O-]	ZINC000102999860	569831256	/nfs/dbraw/zinc/83/12/56/569831256.db2.gz	MXGAIUNQEBMILM-LMMUWCHVSA-N	-1	3	490.516	2.026	40	10		JECBHM
CCOc1cccc([C@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)c1[O-]	ZINC000015240813	555890344	/nfs/dbraw/zinc/89/03/44/555890344.db2.gz	MXGAIUNQEBMILM-JJEXOMBSSA-N	-1	3	490.516	2.026	40	10		JECBHM
CCOc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1[O-]	ZINC000250515228	570079068	/nfs/dbraw/zinc/07/90/68/570079068.db2.gz	MXGAIUNQEBMILM-YRKFHGTDSA-N	-1	3	490.516	2.026	40	10		JECBHM
O=C1NC[C@@H]2C=CC[C@@H](CCOc3ccccc3C(=O)N3CCN(Cc4ccccc4[O-])C[C@@H]13)O2	ZINC000253403865	570096876	/nfs/dbraw/zinc/09/68/76/570096876.db2.gz	QPEXBUWDDJASDK-FUDKSRODSA-N	-1	3	477.561	2.331	40	10		JECBHM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cc2c(cc1N1CCN(C)CC1)n(C)c(=O)n2C	ZINC000408532233	570188551	/nfs/dbraw/zinc/18/85/51/570188551.db2.gz	QALAGQBOPUUZFF-MNDPQUGUSA-N	-1	3	459.554	2.347	40	10		JECBHM
CCOc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@H]23)c1[O-]	ZINC000015240810	555890439	/nfs/dbraw/zinc/89/04/39/555890439.db2.gz	MXGAIUNQEBMILM-JYEBCORGSA-N	-1	3	490.516	2.026	40	10		JECBHM
CCOC(=O)c1cccc2c([O-])c3c(nc12)C(=O)c1c(O)c2cccc(C(=O)OCC)c2nc1C3=O	ZINC000005386042	521547715	/nfs/dbraw/zinc/54/77/15/521547715.db2.gz	OZWTYCPVFTZUEW-UHFFFAOYSA-N	-1	3	486.436	2.498	40	10		JECBHM
CSCC[C@]1(C(=O)[O-])[NH2+][C@@H](c2ccc(O)cc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000008964372	554838251	/nfs/dbraw/zinc/83/82/51/554838251.db2.gz	KKHQMUOUNGXXQT-KGYLXKDPSA-N	-1	3	456.520	2.120	40	10		JECBHM
COc1ccc(N2CCN(C(=O)[C@H](C)[N-]S(=O)(=O)c3cc(Cl)ccc3OC)CC2)cc1	ZINC000408616834	569975867	/nfs/dbraw/zinc/97/58/67/569975867.db2.gz	BGDZAFZBTVGXHP-HNNXBMFYSA-N	-1	3	467.975	2.373	40	10		JECBHM
CN1CCN(c2ccc(C[N-]S(=O)(=O)c3nnc(NC(=O)c4ccccc4)s3)cc2)CC1	ZINC000225311174	569989676	/nfs/dbraw/zinc/98/96/76/569989676.db2.gz	HRJVNAXOXYNVFH-UHFFFAOYSA-N	-1	3	472.596	2.021	40	10		JECBHM
Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(N3CCN(C)CC3)cc2)s1	ZINC000225870200	570025833	/nfs/dbraw/zinc/02/58/33/570025833.db2.gz	BUNTWQWFUUXPAT-UHFFFAOYSA-N	-1	3	486.623	2.329	40	10		JECBHM
COc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1NC=C1C(=O)N(C)C(=O)N(C)C1=O	ZINC000408532384	570188534	/nfs/dbraw/zinc/18/85/34/570188534.db2.gz	MNADJNXAHHMEFW-UHFFFAOYSA-N	-1	3	458.496	2.151	40	10		JECBHM
CCOc1cccc([C@@H]2[NH2+][C@](Cc3c[nH]cn3)(C(=O)[O-])[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)c1[O-]	ZINC000009968590	195041330	/nfs/dbraw/zinc/04/13/30/195041330.db2.gz	MXGAIUNQEBMILM-FUSMBFRDSA-N	-1	3	490.516	2.026	40	10		JECBHM
COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000408760831	570036734	/nfs/dbraw/zinc/03/67/34/570036734.db2.gz	AECZNLOZWYKYKZ-MFOYZWKCSA-N	-1	3	477.476	2.478	40	10		JECBHM