smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(CCc4ccccc4)C3=O)[C@H]2[C@H](C)O1	ZINC000252383268	570080027	/nfs/dbraw/zinc/08/00/27/570080027.db2.gz	ACOOERAXNZDZTQ-PKHCBNPCSA-N	-1	1	478.505	2.441	50	5		JEBAMM
C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(CCc4ccccc4)C3=O)[C@H]2[C@@H](C)O1	ZINC000252383278	570080057	/nfs/dbraw/zinc/08/00/57/570080057.db2.gz	ACOOERAXNZDZTQ-YVNLSBANSA-N	-1	1	478.505	2.441	50	5		JEBAMM
Cn1c(SCC(=O)[N-]C(=O)c2cccc([N+](=O)[O-])c2)nnc1[C@H]1COc2ccccc2O1	ZINC000009119996	554912269	/nfs/dbraw/zinc/91/22/69/554912269.db2.gz	PBOUBROGFXCFTR-MRXNPFEDSA-N	-1	1	455.452	2.285	50	5		JEBAMM
Nc1nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)[n-]c(=O)c1NC(=O)c1ccc(F)cc1	ZINC000009518060	555311956	/nfs/dbraw/zinc/31/19/56/555311956.db2.gz	HQWJWNDTAXJDOL-UHFFFAOYSA-N	-1	1	458.431	2.383	50	5		JEBAMM
C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@H]2[C@@H](C)O1	ZINC000252383408	570080158	/nfs/dbraw/zinc/08/01/58/570080158.db2.gz	ZCMOZOPBXLRFNM-JMZRQEEVSA-N	-1	1	464.478	2.398	50	5		JEBAMM
CCOC(=O)C1=C(NC(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)[N-]c2ccccc2N=C1C	ZINC000009130930	554931281	/nfs/dbraw/zinc/93/12/81/554931281.db2.gz	WLCICKMTIYUYDL-UHFFFAOYSA-N	-1	1	477.433	2.300	50	5		JEBAMM
CCCCCCN1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N(CC(OC)OC)C2)C1=O	ZINC000009434001	555204669	/nfs/dbraw/zinc/20/46/69/555204669.db2.gz	ZCOSOQKDUXBSGB-QFIPXVFZSA-N	-1	1	462.503	2.221	50	5		JEBAMM
Cc1cc(=O)[n-]c(SCC(=O)Nc2ncc(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)s2)n1	ZINC000013544936	555489804	/nfs/dbraw/zinc/48/98/04/555489804.db2.gz	JRWQHMFCYXEIEJ-UHFFFAOYSA-N	-1	1	467.510	2.007	50	5		JEBAMM
Cc1ccnc(NS(=O)(=O)c2ccc(NC(=O)c3cc(C(=O)[O-])cc([N+](=O)[O-])c3)cc2)n1	ZINC000020146238	555664758	/nfs/dbraw/zinc/66/47/58/555664758.db2.gz	XXXUZZAXDYNMDX-UHFFFAOYSA-N	-1	1	457.424	2.445	50	5		JEBAMM
C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@H]2C1	ZINC000252430660	570080461	/nfs/dbraw/zinc/08/04/61/570080461.db2.gz	COZVZLVOMBYYJR-GCJKJVERSA-N	-1	1	469.885	2.194	50	5		JEBAMM
C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@@H]2[C@H](C)O1	ZINC000009429287	555195873	/nfs/dbraw/zinc/19/58/73/555195873.db2.gz	ZCMOZOPBXLRFNM-BMZLUOIXSA-N	-1	1	464.478	2.398	50	5		JEBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCCN3CCOCC3)cc2)cc1[N+](=O)[O-]	ZINC000021326097	195294532	/nfs/dbraw/zinc/29/45/32/195294532.db2.gz	DCADAHDBLJALHA-UHFFFAOYSA-N	-1	1	462.528	2.156	50	5		JEBAMM
C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(CCc4ccccc4)C3=O)[C@@H]2[C@H](C)O1	ZINC000009236228	525088807	/nfs/dbraw/zinc/08/88/07/525088807.db2.gz	ACOOERAXNZDZTQ-FCRVGAKHSA-N	-1	1	478.505	2.441	50	5		JEBAMM
O=C([N-]c1nnc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])cc3Cl)CC2)s1)c1ccco1	ZINC000020486192	527534112	/nfs/dbraw/zinc/53/41/12/527534112.db2.gz	OULJFLJHCYJAOY-UHFFFAOYSA-N	-1	1	498.930	2.456	50	5		JEBAMM
COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCC[C@@H]43)C2=O)cc1OC	ZINC000008974520	554846110	/nfs/dbraw/zinc/84/61/10/554846110.db2.gz	XXMOFHNHUMANIH-PXDATVDWSA-N	-1	1	494.504	2.444	50	5		JEBAMM
Nc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)[n-]c(=O)c1NC(=O)c1ccc(F)cc1	ZINC000009518061	555311994	/nfs/dbraw/zinc/31/19/94/555311994.db2.gz	JRKCCCFMIMFTFV-UHFFFAOYSA-N	-1	1	458.431	2.383	50	5		JEBAMM
O=C1[N-]C(=S)NC(=O)C12[C@@H](c1cccc([N+](=O)[O-])c1)NC(=S)N[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000020133379	555657643	/nfs/dbraw/zinc/65/76/43/555657643.db2.gz	UUCQFLYCBMWFKL-OKILXGFUSA-N	-1	1	486.491	2.121	50	5		JEBAMM
CCN(CC)S(=O)(=O)c1ccc([O-])c(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1	ZINC000008687880	562953594	/nfs/dbraw/zinc/95/35/94/562953594.db2.gz	RUDIQLAFCLKQJS-UHFFFAOYSA-N	-1	1	478.527	2.420	50	5	aggregator	JEBAMM
CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(C(C)(C)C)C3=O)[C@H]2C1	ZINC000245326106	570064632	/nfs/dbraw/zinc/06/46/32/570064632.db2.gz	JEFMTKKVFZBMIY-MBSYMSIGSA-N	-1	1	472.498	2.367	50	5		JEBAMM
CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(C(C)(C)C)C3=O)[C@@H]2C1	ZINC000016956741	556187675	/nfs/dbraw/zinc/18/76/75/556187675.db2.gz	JEFMTKKVFZBMIY-ZZKQDXLVSA-N	-1	1	472.498	2.162	50	5		JEBAMM
COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCC[C@@H]43)C2=O)cc1OC	ZINC000008974521	554846106	/nfs/dbraw/zinc/84/61/06/554846106.db2.gz	XXMOFHNHUMANIH-BWKNWUBXSA-N	-1	1	494.504	2.444	50	5		JEBAMM
O=C1[N-]C(=S)NC(=O)C12[C@@H](c1ccc([N+](=O)[O-])cc1)NC(=S)N[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000020133267	555657590	/nfs/dbraw/zinc/65/75/90/555657590.db2.gz	BPGRWHROPUQIKW-OKILXGFUSA-N	-1	1	486.491	2.121	50	5		JEBAMM
C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@@H]2[C@@H](C)O1	ZINC000102772184	569823396	/nfs/dbraw/zinc/82/33/96/569823396.db2.gz	ZCMOZOPBXLRFNM-NDJZIXSNSA-N	-1	1	464.478	2.398	50	5		JEBAMM
C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(Cc4ccccc4)C3=O)[C@H]2[C@H](C)O1	ZINC000252383407	570080151	/nfs/dbraw/zinc/08/01/51/570080151.db2.gz	ZCMOZOPBXLRFNM-BDCMKYTISA-N	-1	1	464.478	2.398	50	5		JEBAMM
Cn1c(SCC(=O)[N-]C(=O)c2cccc([N+](=O)[O-])c2)nnc1[C@@H]1COc2ccccc2O1	ZINC000009119995	554912336	/nfs/dbraw/zinc/91/23/36/554912336.db2.gz	PBOUBROGFXCFTR-INIZCTEOSA-N	-1	1	455.452	2.285	50	5		JEBAMM
O=C([O-])c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)NC[C@H]1CCCO1	ZINC000009662902	555370099	/nfs/dbraw/zinc/37/00/99/555370099.db2.gz	IOKDHWBZOPEODU-CYBMUJFWSA-N	-1	1	495.539	2.064	50	5		JEBAMM
O=C1[N-]C(=S)NC(=O)C12[C@@H](c1ccc([N+](=O)[O-])cc1)NC(=S)N[C@@H]2c1ccc([N+](=O)[O-])cc1	ZINC000020133264	555657608	/nfs/dbraw/zinc/65/76/08/555657608.db2.gz	BPGRWHROPUQIKW-ZIAGYGMSSA-N	-1	1	486.491	2.121	50	5		JEBAMM
C[C@@H]1CN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(CCc4ccccc4)C3=O)[C@@H]2[C@@H](C)O1	ZINC000102774893	569823613	/nfs/dbraw/zinc/82/36/13/569823613.db2.gz	ACOOERAXNZDZTQ-PMATZYIGSA-N	-1	1	478.505	2.441	50	5		JEBAMM
COc1ccc(CCN2C(=O)[N-]C(=O)[C@]3(Cc4cc([N+](=O)[O-])ccc4N4CCC[C@H]43)C2=O)cc1OC	ZINC000229900952	570041914	/nfs/dbraw/zinc/04/19/14/570041914.db2.gz	XXMOFHNHUMANIH-SQJMNOBHSA-N	-1	1	494.504	2.444	50	5		JEBAMM
Cc1cc(C(C)(C)C)cc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])c[n-]c2=O)CC1	ZINC000009669657	555384581	/nfs/dbraw/zinc/38/45/81/555384581.db2.gz	GTWZNHLARDJZPJ-UHFFFAOYSA-N	-1	1	476.555	2.344	50	5		JEBAMM
Cn1nnnc1Sc1ccc(C(=O)OCc2cc(=O)oc3cc([O-])ccc23)cc1[N+](=O)[O-]	ZINC000009713031	555438076	/nfs/dbraw/zinc/43/80/76/555438076.db2.gz	PPNJEADJJSTFMZ-UHFFFAOYSA-N	-1	1	455.408	2.439	50	5		JEBAMM
O=C1[N-]C(=S)NC(=O)C12[C@H](c1ccc([N+](=O)[O-])cc1)NC(=S)N[C@H]2c1ccc([N+](=O)[O-])cc1	ZINC000020133271	555657603	/nfs/dbraw/zinc/65/76/03/555657603.db2.gz	BPGRWHROPUQIKW-KBPBESRZSA-N	-1	1	486.491	2.121	50	5		JEBAMM
CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C(C)(C)C)C3=O)[C@H]2C1	ZINC000245326110	570064673	/nfs/dbraw/zinc/06/46/73/570064673.db2.gz	JEFMTKKVFZBMIY-QHXAMGISSA-N	-1	1	472.498	2.367	50	5		JEBAMM
CCCCCCN1C(=O)[N-]C(=O)[C@]2(Cc3cc([N+](=O)[O-])ccc3N(CC(OC)OC)C2)C1=O	ZINC000009434000	555204718	/nfs/dbraw/zinc/20/47/18/555204718.db2.gz	ZCOSOQKDUXBSGB-JOCHJYFZSA-N	-1	1	462.503	2.221	50	5		JEBAMM
C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(CCc4ccccc4)C3=O)[C@H]2C1	ZINC000245329205	570066169	/nfs/dbraw/zinc/06/61/69/570066169.db2.gz	YFDMJGABDQTZBF-HYBUGGRVSA-N	-1	1	463.494	2.419	50	5		JEBAMM
COc1nccnc1[N-]S(=O)(=O)c1ccc(Nc2c3nonc3c([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000016309590	525077238	/nfs/dbraw/zinc/07/72/38/525077238.db2.gz	BKFWKFOJLFMISR-UHFFFAOYSA-N	-1	1	488.398	2.382	50	5		JEBAMM
NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc2)cc1	ZINC000002134712	554061556	/nfs/dbraw/zinc/06/15/56/554061556.db2.gz	MFQLOQXATAGXBJ-UHFFFAOYSA-N	-1	1	476.492	2.295	50	5		JEBAMM
CCOC(=O)[C@@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C(C)(C)C)C3=O)[C@@H]2C1	ZINC000009266095	555042582	/nfs/dbraw/zinc/04/25/82/555042582.db2.gz	JEFMTKKVFZBMIY-GJKYVBSNSA-N	-1	1	472.498	2.162	50	5		JEBAMM
O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1N[C@H]1CCS(=O)(=O)C1	ZINC000009442329	555214298	/nfs/dbraw/zinc/21/42/98/555214298.db2.gz	VSTJSQXXWKXHHR-AWEZNQCLSA-N	-1	1	483.524	2.156	50	5		JEBAMM
O=C1[N-]C(=S)NC(=O)C12[C@H](c1cccc([N+](=O)[O-])c1)NC(=S)N[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000020133383	555657568	/nfs/dbraw/zinc/65/75/68/555657568.db2.gz	UUCQFLYCBMWFKL-KBPBESRZSA-N	-1	1	486.491	2.121	50	5		JEBAMM
COc1ccc(CCN2C(=O)[N-]C(=O)[C@@]3(Cc4cc([N+](=O)[O-])ccc4N4CCC[C@H]43)C2=O)cc1OC	ZINC000229900944	570042064	/nfs/dbraw/zinc/04/20/64/570042064.db2.gz	XXMOFHNHUMANIH-OFVILXPXSA-N	-1	1	494.504	2.444	50	5		JEBAMM
COc1cccc(N2C(=O)CC(c3c4cc([N+](=O)[O-])ccc4oc(=O)c3C(N)=S)=C2[O-])c1	ZINC000021658717	526139629	/nfs/dbraw/zinc/13/96/29/526139629.db2.gz	YXPBVGKRRUVCKI-CQSZACIVSA-N	-1	1	453.432	2.391	50	5		JEBAMM
O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)ccc1N[C@@H]1CCS(=O)(=O)C1	ZINC000009442328	555214324	/nfs/dbraw/zinc/21/43/24/555214324.db2.gz	VSTJSQXXWKXHHR-CQSZACIVSA-N	-1	1	483.524	2.156	50	5		JEBAMM
C[N@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)[C@H]2C1	ZINC000252430661	570080441	/nfs/dbraw/zinc/08/04/41/570080441.db2.gz	COZVZLVOMBYYJR-XMSQKQJNSA-N	-1	1	469.885	2.194	50	5		JEBAMM
O=C([N-]c1nnc(S(=O)(=O)N2CCN(c3ccc(Cl)cc3[N+](=O)[O-])CC2)s1)c1ccco1	ZINC000020486204	527534246	/nfs/dbraw/zinc/53/42/46/527534246.db2.gz	JDHBISNDEKWQPZ-UHFFFAOYSA-N	-1	1	498.930	2.456	50	5		JEBAMM
Nc1nc(SCC(=O)Nc2cccc([N+](=O)[O-])c2)[n-]c(=O)c1NC(=O)c1ccccc1F	ZINC000009518093	555311998	/nfs/dbraw/zinc/31/19/98/555311998.db2.gz	WWASSJOGJAPBSY-UHFFFAOYSA-N	-1	1	458.431	2.383	50	5		JEBAMM
O=C1[N-]C(=S)NC(=O)C12[C@@H](c1cccc([N+](=O)[O-])c1)NC(=S)N[C@@H]2c1cccc([N+](=O)[O-])c1	ZINC000020133376	555657636	/nfs/dbraw/zinc/65/76/36/555657636.db2.gz	UUCQFLYCBMWFKL-ZIAGYGMSSA-N	-1	1	486.491	2.121	50	5		JEBAMM
COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)N(C)C3=O)[C@@H]2C1	ZINC000227079101	570039872	/nfs/dbraw/zinc/03/98/72/570039872.db2.gz	DGLRVUMSDVUZHM-WMZHIEFXSA-N	-1	1	465.466	2.390	50	5		JEBAMM
COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)[N-]C(=O)NC3=O)[C@H]2C1	ZINC000245328238	570065721	/nfs/dbraw/zinc/06/57/21/570065721.db2.gz	UMWHGVICHIMKDE-GOSISDBHSA-N	-1	1	451.439	2.252	50	5		JEBAMM
COc1ccccc1N1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)NC3=O)[C@H]2C1	ZINC000245328238	570065723	/nfs/dbraw/zinc/06/57/23/570065723.db2.gz	UMWHGVICHIMKDE-GOSISDBHSA-N	-1	1	451.439	2.252	50	5		JEBAMM
COc1ccc(S(=O)(=O)[N-]c2cccc(S(=O)(=O)NCc3ccco3)c2)cc1[N+](=O)[O-]	ZINC000009439914	555210004	/nfs/dbraw/zinc/21/00/04/555210004.db2.gz	IVBUAHJMEFGADQ-UHFFFAOYSA-N	-1	1	467.481	2.476	50	5		JEBAMM
O=C([O-])c1ccccc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NNC(=S)NC[C@@H]1CCCO1	ZINC000009662901	555370106	/nfs/dbraw/zinc/37/01/06/555370106.db2.gz	IOKDHWBZOPEODU-ZDUSSCGKSA-N	-1	1	495.539	2.064	50	5		JEBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCCN3CCCC3=O)cc2)cc1[N+](=O)[O-]	ZINC000012535925	556008500	/nfs/dbraw/zinc/00/85/00/556008500.db2.gz	DQTFTTRSSIBLOK-UHFFFAOYSA-N	-1	1	460.512	2.446	50	5		JEBAMM
C[N@@H+]1CCN2c3ccc([N+](=O)[O-])cc3C[C@@]3(C(=O)[N-]C(=O)N(CCc4ccccc4)C3=O)[C@H]2C1	ZINC000245329209	570066194	/nfs/dbraw/zinc/06/61/94/570066194.db2.gz	YFDMJGABDQTZBF-YKSBVNFPSA-N	-1	1	463.494	2.419	50	5		JEBAMM