smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(C1=NO[C@@H]2C(=O)N(c3ccc(O)cc3)C([O-])=C12)c1ccc([N+](=O)[O-])cc1	ZINC000100354699	570354582	/nfs/dbraw/zinc/35/45/82/570354582.db2.gz	LOPJGVIXBBDFKC-CJNGLKHVSA-N	-1	3	381.300	1.428	40	5		GDBBHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1ccccc1CN1CCOCC1	ZINC000017333480	570969607	/nfs/dbraw/zinc/96/96/07/570969607.db2.gz	IQFKVBTUBVQRKR-UHFFFAOYSA-N	-1	3	391.449	1.906	40	5		GDBBHM
Cc1cc(=O)[n-]c(NC2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)n1	ZINC000057721349	570371299	/nfs/dbraw/zinc/37/12/99/570371299.db2.gz	FKUXFWUTSBZJRZ-UHFFFAOYSA-N	-1	3	393.425	1.252	40	5		GDBBHM
CN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000071980038	205302127	/nfs/dbraw/zinc/30/21/27/205302127.db2.gz	IOOIVMHHAAFFTG-CYBMUJFWSA-N	-1	3	383.788	1.596	40	5		GDBBHM
CCOc1c([O-])ccc([C@H]2C(C(=O)OC)C(C)=Nc3nnnn32)c1[N+](=O)[O-]	ZINC000015016893	570805651	/nfs/dbraw/zinc/80/56/51/570805651.db2.gz	HGXOWVUPTUOTAN-NSHDSACASA-N	-1	3	376.329	1.148	40	5		GDBBHM
NC(=O)C1(N2CCCCC2)CCN(c2ccc([N+](=O)[O-])cc2C(=O)[O-])CC1	ZINC000408712757	231102680	/nfs/dbraw/zinc/10/26/80/231102680.db2.gz	NUZANRQLSNEQCF-UHFFFAOYSA-N	-1	3	376.413	1.603	40	5		GDBBHM
CN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000071980037	570306697	/nfs/dbraw/zinc/30/66/97/570306697.db2.gz	IOOIVMHHAAFFTG-ZDUSSCGKSA-N	-1	3	383.788	1.596	40	5		GDBBHM
O=C(NCC[N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1	ZINC000020508257	207199227	/nfs/dbraw/zinc/19/92/27/207199227.db2.gz	YMYBIHGHNADEMX-UHFFFAOYSA-N	-1	3	394.365	1.211	40	5		GDBBHM
CCOC(=O)C1=NN(C(=O)c2ccc([O-])cc2)[C@](O)(c2cccc([N+](=O)[O-])c2)C1	ZINC000408718383	528620180	/nfs/dbraw/zinc/62/01/80/528620180.db2.gz	VSBMVFWEAKKEOL-LJQANCHMSA-N	-1	3	399.359	1.911	40	5		GDBBHM
CCCN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1cccc([N+](=O)[O-])c1	ZINC000071980283	570306662	/nfs/dbraw/zinc/30/66/62/570306662.db2.gz	KTXCHTFQGLOVBW-OAHLLOKOSA-N	-1	3	377.397	1.723	40	5		GDBBHM
CCN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000071980189	570306504	/nfs/dbraw/zinc/30/65/04/570306504.db2.gz	PHHXOAAVKCNTEQ-AWEZNQCLSA-N	-1	3	397.815	1.986	40	5		GDBBHM
CCN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000071980190	207966969	/nfs/dbraw/zinc/96/69/69/207966969.db2.gz	PHHXOAAVKCNTEQ-CQSZACIVSA-N	-1	3	397.815	1.986	40	5		GDBBHM
O=[N+]([O-])c1ccc(NN=c2nc(N3CCOCC3)c(F)c[n-]2)c([N+](=O)[O-])c1	ZINC000408721681	231105442	/nfs/dbraw/zinc/10/54/42/231105442.db2.gz	KZQSMBZRFZDVIL-UHFFFAOYSA-N	-1	3	379.308	1.708	40	5		GDBBHM
O=[N+]([O-])c1ccc(NN=c2ncc(F)c(N3CCOCC3)[n-]2)c([N+](=O)[O-])c1	ZINC000408721681	231105444	/nfs/dbraw/zinc/10/54/44/231105444.db2.gz	KZQSMBZRFZDVIL-UHFFFAOYSA-N	-1	3	379.308	1.708	40	5		GDBBHM
CCN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000071980240	570306527	/nfs/dbraw/zinc/30/65/27/570306527.db2.gz	VIXVMCKABAVLIU-AWEZNQCLSA-N	-1	3	397.815	1.986	40	5		GDBBHM
CCN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000071980193	570306542	/nfs/dbraw/zinc/30/65/42/570306542.db2.gz	BOJCMWVMELNTFQ-HNNXBMFYSA-N	-1	3	377.397	1.641	40	5		GDBBHM
Cc1ccc(S(=O)(=O)NCC[N-]S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000020368301	207189692	/nfs/dbraw/zinc/18/96/92/207189692.db2.gz	PXBNSNKLBRTZFG-UHFFFAOYSA-N	-1	3	399.450	1.160	40	5		GDBBHM
CCCN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000071980281	570306648	/nfs/dbraw/zinc/30/66/48/570306648.db2.gz	VMUZBOIGDHGXCX-OAHLLOKOSA-N	-1	3	377.397	1.723	40	5		GDBBHM
CCOc1c([O-])ccc([C@@H]2C(C(=O)OC)C(C)=Nc3nnnn32)c1[N+](=O)[O-]	ZINC000015016892	207041307	/nfs/dbraw/zinc/04/13/07/207041307.db2.gz	HGXOWVUPTUOTAN-LLVKDONJSA-N	-1	3	376.329	1.148	40	5		GDBBHM
CN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000071980089	570306670	/nfs/dbraw/zinc/30/66/70/570306670.db2.gz	QXKBGCLYWNPQCH-ZDUSSCGKSA-N	-1	3	383.788	1.596	40	5		GDBBHM
O=C(COc1ccc([N+](=O)[O-])cc1)[N-]N1C(=O)c2ccc([N+](=O)[O-])cc2C1=O	ZINC000001586220	206387293	/nfs/dbraw/zinc/38/72/93/206387293.db2.gz	YRQUSRMXVLCRTL-UHFFFAOYSA-N	-1	3	386.276	1.209	40	5		GDBBHM
O=C(C1=NO[C@H]2C(=O)N(c3ccc(O)cc3)C([O-])=C12)c1ccc([N+](=O)[O-])cc1	ZINC000100354698	208377369	/nfs/dbraw/zinc/37/73/69/208377369.db2.gz	LOPJGVIXBBDFKC-CZUORRHYSA-N	-1	3	381.300	1.428	40	5		GDBBHM
O=c1nc2n(C[C@H](O)CN3CCCCC3)c3cc(Cl)ccc3nc-2c(=O)[n-]1	ZINC000008615534	570535510	/nfs/dbraw/zinc/53/55/10/570535510.db2.gz	FUNLZKPQVPPYAW-GFCCVEGCSA-N	-1	3	389.843	1.085	40	5		GDBBHM
O=C(Nc1ccccc1[N+](=O)[O-])C([O-])=Cc1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000016958063	210199719	/nfs/dbraw/zinc/19/97/19/210199719.db2.gz	PNHQNBDCSFFZGR-UHFFFAOYSA-N	-1	3	397.303	1.902	40	5		GDBBHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1cccc(CN2CCOCC2)c1	ZINC000047266691	570950694	/nfs/dbraw/zinc/95/06/94/570950694.db2.gz	VSWHBLNCBWLBGC-UHFFFAOYSA-N	-1	3	391.449	1.906	40	5		GDBBHM
CCN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000071980241	211068020	/nfs/dbraw/zinc/06/80/20/211068020.db2.gz	VIXVMCKABAVLIU-CQSZACIVSA-N	-1	3	397.815	1.986	40	5		GDBBHM
CCN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000071980194	211067480	/nfs/dbraw/zinc/06/74/80/211067480.db2.gz	BOJCMWVMELNTFQ-OAHLLOKOSA-N	-1	3	377.397	1.641	40	5		GDBBHM
CCCN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1ccc([N+](=O)[O-])cc1	ZINC000071980280	211067909	/nfs/dbraw/zinc/06/79/09/211067909.db2.gz	VMUZBOIGDHGXCX-HNNXBMFYSA-N	-1	3	377.397	1.723	40	5		GDBBHM
O=[N+]([O-])c1ccccc1S(=O)(=O)[N-]Cc1ccc(CN2CCOCC2)cc1	ZINC000017333536	210209441	/nfs/dbraw/zinc/20/94/41/210209441.db2.gz	GLEBSNRSQQDOIO-UHFFFAOYSA-N	-1	3	391.449	1.906	40	5		GDBBHM
O=C(Nc1cccc([N+](=O)[O-])c1)C1CC(=O)Nc2nc(N3CCCC3)[n-]c(=O)c21	ZINC000019961186	210310084	/nfs/dbraw/zinc/31/00/84/210310084.db2.gz	WECXKDQFKFWWTG-LBPRGKRZSA-N	-1	3	398.379	1.343	40	5		GDBBHM
CN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000071980090	211068166	/nfs/dbraw/zinc/06/81/66/211068166.db2.gz	QXKBGCLYWNPQCH-CYBMUJFWSA-N	-1	3	383.788	1.596	40	5		GDBBHM
Cc1nn(C(F)F)cc1S(=O)(=O)[N-]CCCn1nc(C)c([N+](=O)[O-])c1C	ZINC000036615168	570756415	/nfs/dbraw/zinc/75/64/15/570756415.db2.gz	RESBHYIFMVEYBE-UHFFFAOYSA-N	-1	3	392.388	1.677	40	5		GDBBHM
O=C(C1=NO[C@@H]2C(=O)N(c3ccc(O)cc3)C([O-])=C12)c1ccc([N+](=O)[O-])cc1	ZINC000100354705	570354464	/nfs/dbraw/zinc/35/44/64/570354464.db2.gz	LOPJGVIXBBDFKC-BBRMVZONSA-N	-1	3	381.300	1.428	40	5		GDBBHM
Cc1nn(C(F)F)cc1S(=O)(=O)[N-]CCCn1cc(Cl)c([N+](=O)[O-])n1	ZINC000036615143	530614810	/nfs/dbraw/zinc/61/48/10/530614810.db2.gz	VULZRXLTRRNMQG-UHFFFAOYSA-N	-1	3	398.779	1.713	40	5		GDBBHM
CCCN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1cccc([N+](=O)[O-])c1	ZINC000071980282	222203194	/nfs/dbraw/zinc/20/31/94/222203194.db2.gz	KTXCHTFQGLOVBW-HNNXBMFYSA-N	-1	3	377.397	1.723	40	5		GDBBHM
Cc1cc(=O)[n-]c([C@@H]2CCCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])C2)n1	ZINC000096191259	222397164	/nfs/dbraw/zinc/39/71/64/222397164.db2.gz	OPVOATDSRKAOIS-GFCCVEGCSA-N	-1	3	378.410	1.555	40	5		GDBBHM
COc1cc2c(cc1Cl)nc1c(=O)[n-]c(=O)nc-1n2CCN1CCCC1	ZINC000001676957	212254456	/nfs/dbraw/zinc/25/44/56/212254456.db2.gz	OGQZUNHWLFBGNL-UHFFFAOYSA-N	-1	3	375.816	1.342	40	5		GDBBHM
O=c1nc2n(C[C@@H](O)CN3CCCCC3)c3cc(Cl)ccc3nc-2c(=O)[n-]1	ZINC000001670972	212253549	/nfs/dbraw/zinc/25/35/49/212253549.db2.gz	FUNLZKPQVPPYAW-LBPRGKRZSA-N	-1	3	389.843	1.085	40	5		GDBBHM
CCOC(=O)C1=NN(C(=O)c2ccc([O-])cc2)[C@@](O)(c2cccc([N+](=O)[O-])c2)C1	ZINC000408718382	528619673	/nfs/dbraw/zinc/61/96/73/528619673.db2.gz	VSBMVFWEAKKEOL-IBGZPJMESA-N	-1	3	399.359	1.911	40	5		GDBBHM