smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)cc1	ZINC000001126106	568770305	/nfs/dbraw/zinc/77/03/05/568770305.db2.gz	FYKYPOUXRJCOIA-UHFFFAOYSA-N	0	0	420.469	-0.522	50	5		HBBARN
CCc1cc2nc3c(=O)[n-]c(=O)nc-3n(CC[NH+](CCO)CCO)c2cc1CC	ZINC000001589442	569012615	/nfs/dbraw/zinc/01/26/15/569012615.db2.gz	WGTYXAXOQRKOSK-UHFFFAOYSA-N	0	0	401.467	-0.004	50	5		HBBARN
Cc1c([N+](=O)[O-])cnn1CCC(=O)N1CCN(S(=O)(=O)c2cnn(C)c2)CC1	ZINC000002802185	568810642	/nfs/dbraw/zinc/81/06/42/568810642.db2.gz	XSZPNNZRNIGEMW-UHFFFAOYSA-N	0	0	411.444	-0.244	50	5		HBBARN
COC(=O)[C@@H]1C(c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)OC)S(=O)(=O)CS1(=O)=O	ZINC000003138411	568857458	/nfs/dbraw/zinc/85/74/58/568857458.db2.gz	CAFCFRPXPDGJNG-RYUDHWBXSA-N	0	0	421.405	-0.438	50	5		HBBARN
COC(=O)[C@H]1C(c2ccc([N+](=O)[O-])cc2)[C@H](C(=O)OC)S(=O)(=O)CS1(=O)=O	ZINC000003138412	568857395	/nfs/dbraw/zinc/85/73/95/568857395.db2.gz	CAFCFRPXPDGJNG-VXGBXAGGSA-N	0	0	421.405	-0.438	50	5		HBBARN
O=[N+]([O-])c1cc(S(=O)(=O)N[C@@H]2CCS(=O)(=O)C2)ccc1N1CCOCC1	ZINC000006144711	132309403	/nfs/dbraw/zinc/30/94/03/132309403.db2.gz	HMEYJFANUXGYHK-LLVKDONJSA-N	0	0	405.454	-0.103	50	5		HBBARN
O=[N+]([O-])c1cc(S(=O)(=O)N[C@H]2CCS(=O)(=O)C2)ccc1N1CCOCC1	ZINC000006144713	132309440	/nfs/dbraw/zinc/30/94/40/132309440.db2.gz	HMEYJFANUXGYHK-NSHDSACASA-N	0	0	405.454	-0.103	50	5		HBBARN
Cn1c2nc(NCCO)n(C[C@@H](O)COc3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]c1=O	ZINC000008892256	571142565	/nfs/dbraw/zinc/14/25/65/571142565.db2.gz	IJWFDLHYUOLMLP-LLVKDONJSA-N	0	0	420.382	-0.824	50	5		HBBARN
Cn1c2nc(NCCO)n(C[C@H](O)COc3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]c1=O	ZINC000008892323	571142423	/nfs/dbraw/zinc/14/24/23/571142423.db2.gz	IJWFDLHYUOLMLP-NSHDSACASA-N	0	0	420.382	-0.824	50	5		HBBARN
Cn1c2nc(N3CCOCC3)n(C[C@H](O)c3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]c1=O	ZINC000008926127	571160015	/nfs/dbraw/zinc/16/00/15/571160015.db2.gz	SOZIUADCJTVTAX-ZDUSSCGKSA-N	0	0	416.394	-0.098	50	5		HBBARN
Cn1c2nc(N3CCOCC3)n(C[C@@H](O)c3ccc([N+](=O)[O-])cc3)c2c(=O)[nH]c1=O	ZINC000008926128	571160308	/nfs/dbraw/zinc/16/03/08/571160308.db2.gz	SOZIUADCJTVTAX-CYBMUJFWSA-N	0	0	416.394	-0.098	50	5		HBBARN
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C=O)C[C@@H]32)C1=O	ZINC000008995224	536320993	/nfs/dbraw/zinc/32/09/93/536320993.db2.gz	DKLSZUJLHFJTLM-CQSZACIVSA-N	0	0	401.379	-0.165	50	5		HBBARN
CN1C(=O)N(C)C(=O)C2(Cc3cc([N+](=O)[O-])ccc3N3CCN(C=O)C[C@H]32)C1=O	ZINC000008995225	536320944	/nfs/dbraw/zinc/32/09/44/536320944.db2.gz	DKLSZUJLHFJTLM-AWEZNQCLSA-N	0	0	401.379	-0.165	50	5		HBBARN
NC(=O)[C@H]1C[C@H](O)CN1c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000009119932	571225036	/nfs/dbraw/zinc/22/50/36/571225036.db2.gz	BHSNWRLCGSCNBL-IINYFYTJSA-N	0	0	400.413	-0.959	50	5		HBBARN
NC(=O)[C@H]1C[C@@H](O)CN1c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000009120803	571225468	/nfs/dbraw/zinc/22/54/68/571225468.db2.gz	BHSNWRLCGSCNBL-QMTHXVAHSA-N	0	0	400.413	-0.959	50	5		HBBARN
Cn1c2ncn(CC(=O)OCC(=O)Nc3cccc([N+](=O)[O-])c3)c2c(=O)n(C)c1=O	ZINC000009138859	571230036	/nfs/dbraw/zinc/23/00/36/571230036.db2.gz	LDBJQKLYLWMAQU-UHFFFAOYSA-N	0	0	416.350	-0.476	50	5		HBBARN
CS(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]	ZINC000009510284	571264133	/nfs/dbraw/zinc/26/41/33/571264133.db2.gz	ZSRPHRYCGKWIST-JTQLQIEISA-N	0	0	420.421	-0.542	50	5		HBBARN
C[C@H](OC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)C(=O)NC(N)=O	ZINC000009512224	571264291	/nfs/dbraw/zinc/26/42/91/571264291.db2.gz	WGBHDJWBNXKWEJ-QMMMGPOBSA-N	0	0	417.400	-0.934	50	5		HBBARN
C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)C(=O)NC(N)=O	ZINC000009512227	571264279	/nfs/dbraw/zinc/26/42/79/571264279.db2.gz	WGBHDJWBNXKWEJ-MRVPVSSYSA-N	0	0	417.400	-0.934	50	5		HBBARN
COC(=O)c1cc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1	ZINC000009612635	571273778	/nfs/dbraw/zinc/27/37/78/571273778.db2.gz	UVOVWUYUFVVNAM-LLVKDONJSA-N	0	0	400.365	-0.159	50	5		HBBARN
COC(=O)c1cc(C(=O)OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc([N+](=O)[O-])c1	ZINC000009612636	571273715	/nfs/dbraw/zinc/27/37/15/571273715.db2.gz	UVOVWUYUFVVNAM-NSHDSACASA-N	0	0	400.365	-0.159	50	5		HBBARN
O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(S(=O)(=O)N3CCOCC3)CC2)c1	ZINC000012428863	569401223	/nfs/dbraw/zinc/40/12/23/569401223.db2.gz	HFVZHSUUXKFRIJ-UHFFFAOYSA-N	0	0	420.469	-0.522	50	5		HBBARN
Cc1cc([N+](=O)[O-])nn1Cc1noc(C(=O)NCCNC(=O)c2cnccn2)n1	ZINC000012446644	525580469	/nfs/dbraw/zinc/58/04/69/525580469.db2.gz	KQZYPTRNJPANQV-UHFFFAOYSA-N	0	0	401.343	-0.519	50	5		HBBARN
CS(=O)(=O)NCCNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000012527066	568843445	/nfs/dbraw/zinc/84/34/45/568843445.db2.gz	XNJBFVSBCHGYPE-UHFFFAOYSA-N	0	0	408.458	-0.423	50	5		HBBARN
CS(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@@H]2CCS(=O)(=O)C2)cc1[N+](=O)[O-]	ZINC000012541492	568848521	/nfs/dbraw/zinc/84/85/21/568848521.db2.gz	ZSRPHRYCGKWIST-SNVBAGLBSA-N	0	0	420.421	-0.542	50	5		HBBARN
NC(=O)[C@@H]1C[C@@H](O)CN1c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000012636261	569402282	/nfs/dbraw/zinc/40/22/82/569402282.db2.gz	BHSNWRLCGSCNBL-YGRLFVJLSA-N	0	0	400.413	-0.959	50	5		HBBARN
NC(=O)[C@@H]1C[C@H](O)CN1c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000012636271	569402357	/nfs/dbraw/zinc/40/23/57/569402357.db2.gz	BHSNWRLCGSCNBL-HZMBPMFUSA-N	0	0	400.413	-0.959	50	5		HBBARN
CCCn1c(N)c(C(=O)COC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c(=O)[nH]c1=O	ZINC000012980118	569405713	/nfs/dbraw/zinc/40/57/13/569405713.db2.gz	LAODQSHXHLGOED-UHFFFAOYSA-N	0	0	408.371	-0.324	50	5		HBBARN
COc1ccc(-c2c3c(nc4c2c(=O)n(C)c(=O)n4C)n(C)c(=O)n(C)c3=O)cc1	ZINC000014187795	558631669	/nfs/dbraw/zinc/63/16/69/558631669.db2.gz	XAGGXVLDSIIFKH-UHFFFAOYSA-N	0	0	409.402	-0.142	50	5		HBBARN
CCCn1c(N)c(C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c(=O)n(C)c1=O	ZINC000016207880	569029929	/nfs/dbraw/zinc/02/99/29/569029929.db2.gz	BGXCGDKQTHTCRF-UHFFFAOYSA-N	0	0	415.362	-0.074	50	5		HBBARN
CCC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@H]2C1	ZINC000017027180	569271905	/nfs/dbraw/zinc/27/19/05/569271905.db2.gz	BOLXCPRMAQGGKC-CYBMUJFWSA-N	0	0	401.379	-0.070	50	5		HBBARN
CCC(=O)N1CCN2c3ccc([N+](=O)[O-])cc3CC3(C(=O)NC(=O)NC3=O)[C@@H]2C1	ZINC000018177989	560781553	/nfs/dbraw/zinc/78/15/53/560781553.db2.gz	BOLXCPRMAQGGKC-ZDUSSCGKSA-N	0	0	401.379	-0.070	50	5		HBBARN
O=[N+]([O-])c1ccc(N2CCN(CCO)CC2)c(S(=O)(=O)N2CCOCC2)c1	ZINC000019830899	569430860	/nfs/dbraw/zinc/43/08/60/569430860.db2.gz	KRCDJKZQWBGVBO-UHFFFAOYSA-N	0	0	400.457	-0.270	50	5		HBBARN
Cn1c2cn(C(CO)(CO)CO)c(-c3cccc([N+](=O)[O-])c3)c2c(=O)n(C)c1=O	ZINC000020443224	568607899	/nfs/dbraw/zinc/60/78/99/568607899.db2.gz	NQPAHRVAXNYRFQ-UHFFFAOYSA-N	0	0	404.379	-0.714	50	5		HBBARN
NS(=O)(=O)c1ccc(NNC(=S)NCCN2CCOCC2)c([N+](=O)[O-])c1	ZINC000023230732	559063575	/nfs/dbraw/zinc/06/35/75/559063575.db2.gz	KJBHMCLKSQDUIJ-UHFFFAOYSA-N	0	0	404.474	-0.635	50	5		HBBARN
Cn1c(=O)cc(CN2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)n(C)c1=O	ZINC000024527977	560843508	/nfs/dbraw/zinc/84/35/08/560843508.db2.gz	VNGBCQRMHRRDEJ-UHFFFAOYSA-N	0	0	423.451	-0.501	50	5		HBBARN
CCNC(=O)CN1CCN(CC(=O)Nc2cc3c(cc2[N+](=O)[O-])OCC(=O)N3)CC1	ZINC000029672710	568828554	/nfs/dbraw/zinc/82/85/54/568828554.db2.gz	SVIKPJWLEANGGI-UHFFFAOYSA-N	0	0	420.426	-0.382	50	5		HBBARN
CCN1CCN(CC(=O)NCCc2cc(OC)c(OC)cc2[N+](=O)[O-])C(=O)C1=O	ZINC000032926775	521675218	/nfs/dbraw/zinc/67/52/18/521675218.db2.gz	VSMIXKLHNAGPDI-UHFFFAOYSA-N	0	0	408.411	-0.039	50	5		HBBARN
COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	ZINC000032927527	525002210	/nfs/dbraw/zinc/00/22/10/525002210.db2.gz	VPDOACNTWFOVBJ-SNVBAGLBSA-N	0	0	421.453	-0.473	50	5		HBBARN
COc1ccc(S(=O)(=O)N(C)CC(=O)N[C@H]2CCS(=O)(=O)C2)c([N+](=O)[O-])c1	ZINC000032927529	525002843	/nfs/dbraw/zinc/00/28/43/525002843.db2.gz	VPDOACNTWFOVBJ-JTQLQIEISA-N	0	0	421.453	-0.473	50	5		HBBARN
O=C(COC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000032933349	526910038	/nfs/dbraw/zinc/91/00/38/526910038.db2.gz	KGDPPPBCNLFESO-KGLIPLIRSA-N	0	0	413.408	-0.146	50	5		HBBARN
O=C(COC(=O)[C@H]1C[C@@H]1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000032933350	526911151	/nfs/dbraw/zinc/91/11/51/526911151.db2.gz	KGDPPPBCNLFESO-KBPBESRZSA-N	0	0	413.408	-0.146	50	5		HBBARN
O=C(COC(=O)[C@@H]1C[C@H]1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000032933351	526910542	/nfs/dbraw/zinc/91/05/42/526910542.db2.gz	KGDPPPBCNLFESO-ZIAGYGMSSA-N	0	0	413.408	-0.146	50	5		HBBARN
O=C(COC(=O)[C@H]1C[C@H]1[N+](=O)[O-])Nc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000032933352	526911741	/nfs/dbraw/zinc/91/17/41/526911741.db2.gz	KGDPPPBCNLFESO-UONOGXRCSA-N	0	0	413.408	-0.146	50	5		HBBARN
CNc1[nH]c(=O)[nH]c(=O)c1C(c1ccc([N+](=O)[O-])cc1)c1c(=O)[nH]c(=O)[nH]c1NC	ZINC000034068917	560565479	/nfs/dbraw/zinc/56/54/79/560565479.db2.gz	AKCDDLNOFSROPW-UHFFFAOYSA-N	0	0	415.366	-0.388	50	5		HBBARN
CN1CCN(S(=O)(=O)c2ccc(Nc3cnn(CC(N)=O)c3)c([N+](=O)[O-])c2)CC1	ZINC000040152835	571200512	/nfs/dbraw/zinc/20/05/12/571200512.db2.gz	FECGYUSOXQRNMO-UHFFFAOYSA-N	0	0	423.455	-0.044	50	5		HBBARN
CS(=O)(=O)c1ccc(NCCN2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1	ZINC000048290353	568435253	/nfs/dbraw/zinc/43/52/53/568435253.db2.gz	DVHFRQHSGZKRQU-UHFFFAOYSA-N	0	0	406.486	-0.013	50	5		HBBARN
CN1CCN(S(=O)(=O)N2CCN(c3nc4sccn4c3[N+](=O)[O-])CC2)CC1	ZINC000048314877	568438059	/nfs/dbraw/zinc/43/80/59/568438059.db2.gz	JEHUPMVFCRMYSA-UHFFFAOYSA-N	0	0	415.501	-0.082	50	5		HBBARN
COc1ccc(S(=O)(=O)NCCN2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1	ZINC000065549476	569234849	/nfs/dbraw/zinc/23/48/49/569234849.db2.gz	HUXCHBBSLHOKKE-UHFFFAOYSA-N	0	0	422.485	-0.541	50	5		HBBARN
Cn1cnc(S(=O)(=O)NCC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)c1	ZINC000079074806	569426944	/nfs/dbraw/zinc/42/69/44/569426944.db2.gz	RAOAVSGJVSVARG-UHFFFAOYSA-N	0	0	408.440	-0.045	50	5		HBBARN
NC(=O)NC(=O)CCNc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000079099204	569427343	/nfs/dbraw/zinc/42/73/43/569427343.db2.gz	FRSSIIDGTILIAQ-UHFFFAOYSA-N	0	0	401.401	-0.387	50	5		HBBARN
CN1CCN(S(=O)(=O)c2ccc(N3C[C@H](O)C[C@@H]3CO)c([N+](=O)[O-])c2)CC1	ZINC000089382731	569058794	/nfs/dbraw/zinc/05/87/94/569058794.db2.gz	AJBKUCIPRYHNBX-CHWSQXEVSA-N	0	0	400.457	-0.537	50	5		HBBARN
CN1CCN(S(=O)(=O)c2ccc(N3C[C@@H](O)C[C@@H]3CO)c([N+](=O)[O-])c2)CC1	ZINC000089382732	569058761	/nfs/dbraw/zinc/05/87/61/569058761.db2.gz	AJBKUCIPRYHNBX-OLZOCXBDSA-N	0	0	400.457	-0.537	50	5		HBBARN
COC(=O)CN1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2C(=O)OC)CC1	ZINC000097371383	557735437	/nfs/dbraw/zinc/73/54/37/557735437.db2.gz	KLMAUIHBZYDPEI-UHFFFAOYSA-N	0	0	401.397	-0.139	50	5		HBBARN
CN1CCN(S(=O)(=O)c2ccc(N3C[C@@H](O)C[C@H]3CO)c([N+](=O)[O-])c2)CC1	ZINC000107542602	560896585	/nfs/dbraw/zinc/89/65/85/560896585.db2.gz	AJBKUCIPRYHNBX-STQMWFEESA-N	0	0	400.457	-0.537	50	5		HBBARN
CN1CCN(S(=O)(=O)c2ccc(N3C[C@H](O)C[C@H]3CO)c([N+](=O)[O-])c2)CC1	ZINC000107542607	560896638	/nfs/dbraw/zinc/89/66/38/560896638.db2.gz	AJBKUCIPRYHNBX-QWHCGFSZSA-N	0	0	400.457	-0.537	50	5		HBBARN
CN(CC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@@H]1CCS(=O)(=O)C1	ZINC000170637426	569279737	/nfs/dbraw/zinc/27/97/37/569279737.db2.gz	OKMHLUNHHWFUHZ-MRXNPFEDSA-N	0	0	424.479	-0.002	50	5		HBBARN
CN(CC(=O)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1)[C@H]1CCS(=O)(=O)C1	ZINC000170637428	569279751	/nfs/dbraw/zinc/27/97/51/569279751.db2.gz	OKMHLUNHHWFUHZ-INIZCTEOSA-N	0	0	424.479	-0.002	50	5		HBBARN
COC(=O)[C@H]1[C@H](c2ccc([N+](=O)[O-])cc2)[C@@H](C(=O)OC)S(=O)(=O)CS1(=O)=O	ZINC000239284775	569232219	/nfs/dbraw/zinc/23/22/19/569232219.db2.gz	CAFCFRPXPDGJNG-ZSBIGDGJSA-N	0	0	421.405	-0.438	50	5		HBBARN
COC(=O)[C@H]1[C@H](c2cccc([N+](=O)[O-])c2)[C@@H](C(=O)OC)S(=O)(=O)CS1(=O)=O	ZINC000247850335	559167160	/nfs/dbraw/zinc/16/71/60/559167160.db2.gz	RDQJDVYEECPAET-ZSBIGDGJSA-N	0	0	421.405	-0.438	50	5		HBBARN