smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNS(=O)(=O)N1CCN(C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)CC1	ZINC000293797339	414994460	/nfs/dbraw/zinc/99/44/60/414994460.db2.gz	BTBHQKOUDHHLIG-UHFFFAOYSA-N	-1	1	345.337	-1.083	20	5		EABDMM
CNS(=O)(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])c[n-]c2=O)CC1	ZINC000294312669	415020395	/nfs/dbraw/zinc/02/03/95/415020395.db2.gz	QPORZWUYFFOZCY-UHFFFAOYSA-N	-1	1	345.337	-1.083	20	5		EABDMM
CN(C)S(=O)(=O)NCCNC(=O)c1c[n-]c(=O)c([N+](=O)[O-])c1	ZINC000294790673	374728811	/nfs/dbraw/zinc/72/88/11/374728811.db2.gz	VECHEDYRWGNPEX-UHFFFAOYSA-N	-1	1	333.326	-1.179	20	5		EABDMM
CCn1cc(S(=O)(=O)[N-]CCNS(C)(=O)=O)c([N+](=O)[O-])n1	ZINC000339038764	265375128	/nfs/dbraw/zinc/37/51/28/265375128.db2.gz	AEOMQAWPTXQOGC-UHFFFAOYSA-N	-1	1	341.371	-1.361	20	5		EABDMM
CCn1cc(S(=O)(=O)[N-]CC(=O)NCCOC)c([N+](=O)[O-])n1	ZINC000339040085	265258436	/nfs/dbraw/zinc/25/84/36/265258436.db2.gz	BGDHAXIAMGKDRS-UHFFFAOYSA-N	-1	1	335.342	-1.148	20	5		EABDMM
CCn1cc(S(=O)(=O)[N-]CCN2C(=O)CNC2=O)c([N+](=O)[O-])n1	ZINC000339047743	414847398	/nfs/dbraw/zinc/84/73/98/414847398.db2.gz	IBAPUYCFJIXMNT-UHFFFAOYSA-N	-1	1	346.325	-1.359	20	5		EABDMM
CCn1cc(S(=O)(=O)[N-][C@H]2CC(=O)N(C)C2=O)c([N+](=O)[O-])n1	ZINC000344806042	415010820	/nfs/dbraw/zinc/01/08/20/415010820.db2.gz	CZWZFRMETPHWHP-LURJTMIESA-N	-1	1	331.310	-1.153	20	5		EABDMM
CCn1cc(S(=O)(=O)[N-][C@@H]2CC(=O)N(C)C2=O)c([N+](=O)[O-])n1	ZINC000344806043	374672705	/nfs/dbraw/zinc/67/27/05/374672705.db2.gz	CZWZFRMETPHWHP-ZCFIWIBFSA-N	-1	1	331.310	-1.153	20	5		EABDMM
CCn1cc(S(=O)(=O)[N-]CC(=O)N2CCOCC2)c([N+](=O)[O-])n1	ZINC000345195326	415021209	/nfs/dbraw/zinc/02/12/09/415021209.db2.gz	CVNPNGSUDUFGBT-UHFFFAOYSA-N	-1	1	347.353	-1.052	20	5		EABDMM
CCn1cc(S(=O)(=O)[N-]CCN2CCNC(=O)C2)c([N+](=O)[O-])n1	ZINC000358534354	265192498	/nfs/dbraw/zinc/19/24/98/265192498.db2.gz	VZXKXNBZTNVUMD-UHFFFAOYSA-N	-1	1	346.369	-1.479	20	5		EABDMM
NS(=O)(=O)N1CCN(C(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)CC1	ZINC000362106309	265006465	/nfs/dbraw/zinc/00/64/65/265006465.db2.gz	MFRYFPMQAXPHRF-UHFFFAOYSA-N	-1	1	331.310	-1.343	20	5		EABDMM
CCn1cc(S(=O)(=O)[N-]CCS(=O)(=O)NC)c([N+](=O)[O-])n1	ZINC000439079439	264875041	/nfs/dbraw/zinc/87/50/41/264875041.db2.gz	OXXPVAMHRUMBMS-UHFFFAOYSA-N	-1	1	341.371	-1.361	20	5		EABDMM
NS(=O)(=O)N1CCN(C(=O)c2cc([N+](=O)[O-])c[n-]c2=O)CC1	ZINC000439336760	265314084	/nfs/dbraw/zinc/31/40/84/265314084.db2.gz	MJUQSTRUCKWMER-UHFFFAOYSA-N	-1	1	331.310	-1.343	20	5		EABDMM
O=C1CNC(=O)N1CC[N-]S(=O)(=O)c1cccnc1[N+](=O)[O-]	ZINC000525687228	415309978	/nfs/dbraw/zinc/30/99/78/415309978.db2.gz	PPJWLQXDVKTMPL-UHFFFAOYSA-N	-1	1	329.294	-1.180	20	5		EABDMM
O=C1CN(CC[N-]S(=O)(=O)c2cccnc2[N+](=O)[O-])CCN1	ZINC000540975288	374412191	/nfs/dbraw/zinc/41/21/91/374412191.db2.gz	AMNBTDGNLVFNGG-UHFFFAOYSA-N	-1	1	329.338	-1.300	20	5		EABDMM
CCn1cc(S(=O)(=O)[N-]CC(=O)NCC(=O)OC)c([N+](=O)[O-])n1	ZINC000549910002	374978911	/nfs/dbraw/zinc/97/89/11/374978911.db2.gz	QASPPIKRNYDMEU-UHFFFAOYSA-N	-1	1	349.325	-1.621	20	5		EABDMM
CN(C)S(=O)(=O)NCCNC(=O)c1cc([N+](=O)[O-])c[n-]c1=O	ZINC000552197803	375148911	/nfs/dbraw/zinc/14/89/11/375148911.db2.gz	LDMBWDWSMAFBMW-UHFFFAOYSA-N	-1	1	333.326	-1.179	20	5		EABDMM
O=[N+]([O-])c1ncccc1S(=O)(=O)[N-]C[C@@H](O)Cn1ccnn1	ZINC000568415321	374536652	/nfs/dbraw/zinc/53/66/52/374536652.db2.gz	OJCZMINVIKHXKY-MRVPVSSYSA-N	-1	1	328.310	-1.079	20	5		EABDMM
O=[N+]([O-])c1ncccc1S(=O)(=O)[N-]C[C@H](O)Cn1ccnn1	ZINC000568415322	374536421	/nfs/dbraw/zinc/53/64/21/374536421.db2.gz	OJCZMINVIKHXKY-QMMMGPOBSA-N	-1	1	328.310	-1.079	20	5		EABDMM
CN(C)S(=O)(=O)N1CC(NC(=O)c2c[n-]c(=O)c([N+](=O)[O-])c2)C1	ZINC000600711734	375219491	/nfs/dbraw/zinc/21/94/91/375219491.db2.gz	RSVUWLLCGIJBDG-UHFFFAOYSA-N	-1	1	345.337	-1.084	20	5		EABDMM
CN(C)S(=O)(=O)N1CC(NC(=O)c2cc([N+](=O)[O-])c[n-]c2=O)C1	ZINC000600839237	375222317	/nfs/dbraw/zinc/22/23/17/375222317.db2.gz	YDBJCOJNGJEZFR-UHFFFAOYSA-N	-1	1	345.337	-1.084	20	5		EABDMM
CCn1cc(S(=O)(=O)[N-]CCc2nnnn2C)c([N+](=O)[O-])n1	ZINC000611314379	374347371	/nfs/dbraw/zinc/34/73/71/374347371.db2.gz	XNOCMAQCFZTPHT-UHFFFAOYSA-N	-1	1	330.330	-1.144	20	5		EABDMM
CN(CC(N)=O)S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1	ZINC000821594726	583335674	/nfs/dbraw/zinc/33/56/74/583335674.db2.gz	ACJODZKOVJBPPZ-UHFFFAOYSA-N	-1	1	341.309	-1.119	20	5		EABDMM
NC(=O)CN1CCN(c2nccc(-c3nn[n-]n3)c2[N+](=O)[O-])CC1	ZINC000822869045	583340468	/nfs/dbraw/zinc/34/04/68/583340468.db2.gz	MMKFVUYRBNUGND-UHFFFAOYSA-N	-1	1	333.312	-1.223	20	5		EABDMM
NC(=O)CN1CCN(c2nccc(-c3nnn[n-]3)c2[N+](=O)[O-])CC1	ZINC000822869045	583340465	/nfs/dbraw/zinc/34/04/65/583340465.db2.gz	MMKFVUYRBNUGND-UHFFFAOYSA-N	-1	1	333.312	-1.223	20	5		EABDMM
C[C@@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1)C(N)=O	ZINC000824640382	583344537	/nfs/dbraw/zinc/34/45/37/583344537.db2.gz	HMSXLSNFUCDWNI-RXMQYKEDSA-N	-1	1	341.309	-1.073	20	5		EABDMM
C[C@H](NS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1)C(N)=O	ZINC000824640383	583344463	/nfs/dbraw/zinc/34/44/63/583344463.db2.gz	HMSXLSNFUCDWNI-YFKPBYRVSA-N	-1	1	341.309	-1.073	20	5		EABDMM
NC(=O)CCNS(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[n-]n1	ZINC000826391292	583353150	/nfs/dbraw/zinc/35/31/50/583353150.db2.gz	DXFIUZGUNCFUMX-UHFFFAOYSA-N	-1	1	341.309	-1.071	20	5		EABDMM
O=C(CO)N1CCN(c2nccc(-c3nn[n-]n3)c2[N+](=O)[O-])CC1	ZINC000826415052	583354011	/nfs/dbraw/zinc/35/40/11/583354011.db2.gz	PXUMROHACZGDPS-UHFFFAOYSA-N	-1	1	334.296	-1.189	20	5		EABDMM
O=C(CO)N1CCN(c2nccc(-c3nnn[n-]3)c2[N+](=O)[O-])CC1	ZINC000826415052	583354009	/nfs/dbraw/zinc/35/40/09/583354009.db2.gz	PXUMROHACZGDPS-UHFFFAOYSA-N	-1	1	334.296	-1.189	20	5		EABDMM
O=C([O-])N1CCN(C(=O)CNC(=O)c2n[nH]cc2[N+](=O)[O-])CC1	ZINC000834018158	583382454	/nfs/dbraw/zinc/38/24/54/583382454.db2.gz	GPWASEDRGUVVLI-UHFFFAOYSA-N	-1	1	326.269	-1.130	20	5		EABDMM
CN(C(=O)[C@@H]1CC1[N+](=O)[O-])C1CN(C(=O)Cn2c(=O)[n-][nH]c2=O)C1	ZINC000954240139	670400054	/nfs/dbraw/zinc/40/00/54/670400054.db2.gz	WYNBPQUXDFHYKL-HTQZYQBOSA-N	-1	1	340.296	-1.976	20	5		EABDMM
CN(C(=O)[C@@H]1CC1[N+](=O)[O-])C1CN(C(=O)c2n[nH]c(=O)[n-]c2=O)C1	ZINC000954240801	670400391	/nfs/dbraw/zinc/40/03/91/670400391.db2.gz	XUBHFBQVCOGHFJ-RNFRBKRXSA-N	-1	1	338.280	-1.769	20	5		EABDMM
CN(C(=O)c1n[nH]c(=O)[n-]c1=O)C1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1	ZINC000954877534	670449877	/nfs/dbraw/zinc/44/98/77/670449877.db2.gz	YAGAGAZZZQHKKS-RNFRBKRXSA-N	-1	1	338.280	-1.769	20	5		EABDMM
CN(C(=O)Cn1c(=O)[n-][nH]c1=O)C1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1	ZINC000954933965	670453650	/nfs/dbraw/zinc/45/36/50/670453650.db2.gz	OLBNIMXHMDBTNX-HTQZYQBOSA-N	-1	1	340.296	-1.976	20	5		EABDMM
O=C(N[C@H]1C[C@H](NC(=O)[C@@H]2CC2[N+](=O)[O-])C1)c1n[nH]c(=O)[n-]c1=O	ZINC000973252957	668786095	/nfs/dbraw/zinc/78/60/95/668786095.db2.gz	OYSVULBYNNGHAX-DBRKOABJSA-N	-1	1	338.280	-1.675	20	5		EABDMM
O=C(Cn1c(=O)[n-][nH]c1=O)N[C@H]1C[C@H](NC(=O)[C@@H]2CC2[N+](=O)[O-])C1	ZINC000973254017	668785876	/nfs/dbraw/zinc/78/58/76/668785876.db2.gz	GHTSZXGOCYEQGQ-WCTZXXKLSA-N	-1	1	340.296	-1.882	20	5		EABDMM
O=C(Cn1c(=O)[n-][nH]c1=O)N[C@H]1C[C@@H](NC(=O)[C@@H]2CC2[N+](=O)[O-])C1	ZINC000974114386	668105957	/nfs/dbraw/zinc/10/59/57/668105957.db2.gz	GHTSZXGOCYEQGQ-ULAWRXDQSA-N	-1	1	340.296	-1.882	20	5		EABDMM
O=C(N[C@H]1C[C@@H](NC(=O)[C@@H]2CC2[N+](=O)[O-])C1)c1n[nH]c(=O)[n-]c1=O	ZINC000974115035	668106082	/nfs/dbraw/zinc/10/60/82/668106082.db2.gz	OYSVULBYNNGHAX-XZBKPIIZSA-N	-1	1	338.280	-1.675	20	5		EABDMM
O=C(NC1CN(C(=O)c2c[n-]n3c2nccc3=O)C1)[C@@H]1CC1[N+](=O)[O-]	ZINC000991289894	669394270	/nfs/dbraw/zinc/39/42/70/669394270.db2.gz	HFBGILKLZDKOCQ-PSASIEDQSA-N	-1	1	346.303	-1.372	20	5		EABDMM
O=C(Cn1c(=O)[n-][nH]c1=O)N1CC(NC(=O)[C@@H]2CC2[N+](=O)[O-])C1	ZINC000991292650	669398092	/nfs/dbraw/zinc/39/80/92/669398092.db2.gz	HAYJPJQFSJRYSS-RNFRBKRXSA-N	-1	1	326.269	-2.319	20	5		EABDMM
O=C(NC1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1)c1c[n-]n2c1nccc2=O	ZINC000991661608	669621858	/nfs/dbraw/zinc/62/18/58/669621858.db2.gz	KAECXUNAWCGRHW-PSASIEDQSA-N	-1	1	346.303	-1.372	20	5		EABDMM
O=C(Cn1c(=O)[n-][nH]c1=O)NC1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1	ZINC000997266281	669804935	/nfs/dbraw/zinc/80/49/35/669804935.db2.gz	PXADYYKLKVXEJE-RNFRBKRXSA-N	-1	1	326.269	-2.319	20	5		EABDMM
O=C(NCC1CN(C(=O)c2n[nH]c(=O)[n-]c2=O)C1)[C@@H]1CC1[N+](=O)[O-]	ZINC001001805863	668975197	/nfs/dbraw/zinc/97/51/97/668975197.db2.gz	KVXRNWKSJDSMKF-RNFRBKRXSA-N	-1	1	338.280	-1.864	20	5		EABDMM
O=C(Cn1c(=O)[n-][nH]c1=O)N1CC(CNC(=O)[C@@H]2CC2[N+](=O)[O-])C1	ZINC001001808234	668978829	/nfs/dbraw/zinc/97/88/29/668978829.db2.gz	RICNICXBZFCFLQ-HTQZYQBOSA-N	-1	1	340.296	-2.071	20	5		EABDMM
O=C(NCC1CN(C(=O)[C@@H]2CC2[N+](=O)[O-])C1)c1n[nH]c(=O)[n-]c1=O	ZINC001003393423	669093069	/nfs/dbraw/zinc/09/30/69/669093069.db2.gz	JMWQTLHRIVWJFN-RNFRBKRXSA-N	-1	1	338.280	-1.864	20	5		EABDMM
O=C(c1n[nH]c(=O)[n-]c1=O)N1CCN(C(=O)[C@@H]2CC2[N+](=O)[O-])CC1	ZINC001011112764	672643602	/nfs/dbraw/zinc/64/36/02/672643602.db2.gz	HVDYXWDRARPEKV-RNFRBKRXSA-N	-1	1	338.280	-1.768	20	5		EABDMM
O=C(Cn1c(=O)[n-][nH]c1=O)N1CCN(C(=O)[C@@H]2CC2[N+](=O)[O-])CC1	ZINC001011115259	672643623	/nfs/dbraw/zinc/64/36/23/672643623.db2.gz	ZTENFSNRECVJKQ-HTQZYQBOSA-N	-1	1	340.296	-1.975	20	5		EABDMM
O=C(NC1CN(Cc2cc(=O)n3[n-]ccc3n2)C1)[C@@H]1CC1[N+](=O)[O-]	ZINC001030292711	669618437	/nfs/dbraw/zinc/61/84/37/669618437.db2.gz	TZCWCVYGTLOZNW-GHMZBOCLSA-N	-1	1	332.320	-1.012	20	5		EABDMM
Cc1n[nH]c(C(=O)NCC2(O)CN(C(=O)[C@@H]3CC3[N+](=O)[O-])C2)c1[O-]	ZINC001042572877	673453292	/nfs/dbraw/zinc/45/32/92/673453292.db2.gz	ROQKEDVRXRIFHY-HTQZYQBOSA-N	-1	1	339.308	-1.608	20	5		EABDMM
O=C(NCC1(O)CN(C(=O)[C@@H]2C[C@H]2[N+](=O)[O-])C1)c1ncccc1[O-]	ZINC001042716637	673476023	/nfs/dbraw/zinc/47/60/23/673476023.db2.gz	VXCOCHYJHFJMGA-RKDXNWHRSA-N	-1	1	336.304	-1.245	20	5		EABDMM
O=C(NCC1(O)CN(C(=O)c2ncccc2[O-])C1)[C@@H]1C[C@H]1[N+](=O)[O-]	ZINC001042976622	673525557	/nfs/dbraw/zinc/52/55/57/673525557.db2.gz	LVZDEGUUTSSYCJ-RKDXNWHRSA-N	-1	1	336.304	-1.245	20	5		EABDMM
O=C([C@@H]1CC1[N+](=O)[O-])N1CCOC2(CN(Cc3n[nH]c(=O)[n-]3)C2)C1	ZINC001053253603	674118596	/nfs/dbraw/zinc/11/85/96/674118596.db2.gz	RDAILWMVIULYEP-RKDXNWHRSA-N	-1	1	338.324	-1.411	20	5		EABDMM
Cc1n[nH]c(C(=O)NCCN(CCO)C(=O)[C@@H]2CC2[N+](=O)[O-])c1[O-]	ZINC001057543700	672714933	/nfs/dbraw/zinc/71/49/33/672714933.db2.gz	UIFFNKFUAWHONI-RKDXNWHRSA-N	-1	1	341.324	-1.360	20	5		EABDMM
CS(=O)(=O)c1nc(Cl)c([N+](=O)[O-])c([N-][C@H](CO)C(N)=O)n1	ZINC001169327546	786504739	/nfs/dbraw/zinc/50/47/39/786504739.db2.gz	NAIGINYJYPACCY-GSVOUGTGSA-N	-1	1	339.717	-1.300	20	5		EABDMM
CS(=O)(=O)c1nc(Cl)c([N+](=O)[O-])c([N-][C@@H](CO)C(N)=O)n1	ZINC001169327548	786504640	/nfs/dbraw/zinc/50/46/40/786504640.db2.gz	NAIGINYJYPACCY-VKHMYHEASA-N	-1	1	339.717	-1.300	20	5		EABDMM