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([O-])[C@@H](NC(=O)c1cc(F)cc([N+](=O)[O-])c1Br)c1ccc2ccccc2c1	ZINC000762212745	939072202	/nfs/dbraw/zinc/07/22/02/939072202.db2.gz	UCKLVPUUPGLHBW-KRWDZBQOSA-N	-1	0	447.216	4.205	20	5		IIBDRM
COc1cc(C(=O)NC2(C(=O)[O-])CCCC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000482218929	939218079	/nfs/dbraw/zinc/21/80/79/939218079.db2.gz	ZZPXJFZLGOJTID-UHFFFAOYSA-N	-1	0	434.832	4.176	20	5		IIBDRM
Cc1ccc([C@H](C)NC(=O)N[C@@H](C(=O)[O-])c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]	ZINC000520325185	939254782	/nfs/dbraw/zinc/25/47/82/939254782.db2.gz	YZGYAUGVYJKFOZ-MGPLVRAMSA-N	-1	0	426.256	4.396	20	5		IIBDRM
O=C([O-])[C@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)c1ccc(Cl)c(F)c1	ZINC000540665041	939288569	/nfs/dbraw/zinc/28/85/69/939288569.db2.gz	FSPYOUXHNUPQSZ-OAHLLOKOSA-N	-1	0	435.820	4.067	20	5		IIBDRM
CCO[C@@H]1C[C@@](NC(=O)c2ccc(SCCC(C)C)c([N+](=O)[O-])c2)(C(=O)[O-])C1(C)C	ZINC000439696363	939186994	/nfs/dbraw/zinc/18/69/94/939186994.db2.gz	SFMQULMYEAXLDF-DYESRHJHSA-N	-1	0	438.546	4.121	20	5		IIBDRM
O=C([O-])[C@H](Cc1ccccc1[N+](=O)[O-])NCc1ccc(-c2cccc(Br)c2)o1	ZINC000426806388	1126091490	/nfs/dbraw/zinc/09/14/90/1126091490.db2.gz	BURFRJUTJXQLJC-KRWDZBQOSA-N	-1	0	445.269	4.403	20	5		IIBDRM
C[C@@H](NC(=O)N[C@](C)(C(=O)[O-])c1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1	ZINC000562415850	939324181	/nfs/dbraw/zinc/32/41/81/939324181.db2.gz	QKAHGFXWVZMKMR-MGNBDDOMSA-N	-1	0	426.256	4.262	20	5		IIBDRM
O=C([O-])[C@H](NC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Cl)c(F)c1	ZINC000431773021	939153593	/nfs/dbraw/zinc/15/35/93/939153593.db2.gz	NLQGZXMTPAGFIK-OAHLLOKOSA-N	-1	0	433.244	4.075	20	5		IIBDRM
COc1ccc(NC(=O)N[C@@](C)(C(=O)[O-])c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]	ZINC000583850168	939794069	/nfs/dbraw/zinc/79/40/69/939794069.db2.gz	DXNHYRRNDKMIKO-QGZVFWFLSA-N	-1	0	428.228	4.032	20	5		IIBDRM
C[C@](NC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)(C(=O)[O-])c1cccc(Br)c1	ZINC000788321006	939150382	/nfs/dbraw/zinc/15/03/82/939150382.db2.gz	PVYKQSPVEQLLBI-MRXNPFEDSA-N	-1	0	442.653	4.132	20	5		IIBDRM
O=C([O-])[C@@H](NC(=O)C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1)C1CC1	ZINC000431445073	939151524	/nfs/dbraw/zinc/15/15/24/939151524.db2.gz	LAPYPJZKNBWWPL-RNTFSAEZSA-N	-1	0	437.477	4.115	20	5		IIBDRM
O=C([O-])[C@H](NC(=O)C/C(=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1)C1CC1	ZINC000431445074	939151563	/nfs/dbraw/zinc/15/15/63/939151563.db2.gz	LAPYPJZKNBWWPL-UMDONVSZSA-N	-1	0	437.477	4.115	20	5		IIBDRM
O=C([O-])[C@@H](NC(=O)CSc1ccc(Cl)cc1[N+](=O)[O-])c1ccc(Cl)c(F)c1	ZINC000431773020	939153685	/nfs/dbraw/zinc/15/36/85/939153685.db2.gz	NLQGZXMTPAGFIK-HNNXBMFYSA-N	-1	0	433.244	4.075	20	5		IIBDRM
C[C@H](NC(=O)N[C@@](C)(C(=O)[O-])c1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1	ZINC000562415852	939324241	/nfs/dbraw/zinc/32/42/41/939324241.db2.gz	QKAHGFXWVZMKMR-XTZNXHDOSA-N	-1	0	426.256	4.262	20	5		IIBDRM
O=C([O-])[C@H](NC(=O)c1cc(F)cc([N+](=O)[O-])c1Br)c1ccc2ccccc2c1	ZINC000762212753	939072134	/nfs/dbraw/zinc/07/21/34/939072134.db2.gz	UCKLVPUUPGLHBW-QGZVFWFLSA-N	-1	0	447.216	4.205	20	5		IIBDRM
O=C([O-])C1(NC(=O)C/C(=C\c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3s2)CCC1	ZINC000431798972	939159990	/nfs/dbraw/zinc/15/99/90/939159990.db2.gz	JOAZEVIQHIXHOA-NTCAYCPXSA-N	-1	0	437.477	4.259	20	5		IIBDRM
Cc1ccc([C@@H](C)NC(=O)N[C@H](C(=O)[O-])c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]	ZINC000520325184	939254734	/nfs/dbraw/zinc/25/47/34/939254734.db2.gz	YZGYAUGVYJKFOZ-HWPZZCPQSA-N	-1	0	426.256	4.396	20	5		IIBDRM
O=C([O-])[C@@H](NC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1)c1ccc(Cl)c(F)c1	ZINC000537365135	939265241	/nfs/dbraw/zinc/26/52/41/939265241.db2.gz	DQGLKUGJEOAJER-HNNXBMFYSA-N	-1	0	435.820	4.067	20	5		IIBDRM
CCO[C@@H]1C[C@](NC(=O)c2ccc(SCCC(C)C)c([N+](=O)[O-])c2)(C(=O)[O-])C1(C)C	ZINC000439696365	939187018	/nfs/dbraw/zinc/18/70/18/939187018.db2.gz	SFMQULMYEAXLDF-UTKZUKDTSA-N	-1	0	438.546	4.121	20	5		IIBDRM
O=C([O-])C1(NC(=O)c2ccc(Oc3ccc(Cl)cc3[N+](=O)[O-])cc2)CCSCC1	ZINC000576572226	939740164	/nfs/dbraw/zinc/74/01/64/939740164.db2.gz	VHNAQULAUFMTGH-UHFFFAOYSA-N	-1	0	436.873	4.121	20	5		IIBDRM
Cc1csc(Sc2ccc(C(=O)N[C@H](C(=O)[O-])c3ccccc3)cc2[N+](=O)[O-])n1	ZINC000426708777	939144213	/nfs/dbraw/zinc/14/42/13/939144213.db2.gz	MVEBCQJEHGSLSF-INIZCTEOSA-N	-1	0	429.479	4.067	20	5		IIBDRM
O=C([O-])[C@@H](NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1ccc(Br)cc1	ZINC000485211661	939221889	/nfs/dbraw/zinc/22/18/89/939221889.db2.gz	OCHDTFHTEADSGU-HNNXBMFYSA-N	-1	0	435.255	4.128	20	5		IIBDRM
Cc1csc(Sc2ccc(C(=O)N[C@@H](C(=O)[O-])c3ccccc3)cc2[N+](=O)[O-])n1	ZINC000428005970	939145561	/nfs/dbraw/zinc/14/55/61/939145561.db2.gz	MVEBCQJEHGSLSF-MRXNPFEDSA-N	-1	0	429.479	4.067	20	5		IIBDRM
CC[C@](NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)(C(=O)[O-])c1ccc(Cl)cc1	ZINC000507310332	939233890	/nfs/dbraw/zinc/23/38/90/939233890.db2.gz	HZRJGNPNUVDCNA-RUZDIDTESA-N	-1	0	448.906	4.314	20	5		IIBDRM
O=C([O-])[C@H](NC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1)c1cc(F)ccc1F	ZINC000766961464	939082247	/nfs/dbraw/zinc/08/22/47/939082247.db2.gz	MYFQSAHFPRFMFE-HXUWFJFHSA-N	-1	0	441.390	4.041	20	5		IIBDRM
O=C([O-])[C@H](NC(=O)C/C(=C\c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1)C1CC1	ZINC000431445075	939151463	/nfs/dbraw/zinc/15/14/63/939151463.db2.gz	LAPYPJZKNBWWPL-WLEBTQASSA-N	-1	0	437.477	4.115	20	5		IIBDRM
CCO[C@H]1C[C@](NC(=O)c2ccc(SCCC(C)C)c([N+](=O)[O-])c2)(C(=O)[O-])C1(C)C	ZINC000439696366	939187182	/nfs/dbraw/zinc/18/71/82/939187182.db2.gz	SFMQULMYEAXLDF-UWJYYQICSA-N	-1	0	438.546	4.121	20	5		IIBDRM
O=C([O-])[C@H](Cc1ccccc1[N+](=O)[O-])NCc1ccc(-c2ccc(Br)cc2)o1	ZINC000426810198	1126091779	/nfs/dbraw/zinc/09/17/79/1126091779.db2.gz	IJHLUZOURXDKLZ-KRWDZBQOSA-N	-1	0	445.269	4.403	20	5		IIBDRM
C[C@@](NC(=O)Nc1ccc([N+](=O)[O-])cc1Cl)(C(=O)[O-])c1cccc(Br)c1	ZINC000788320998	939150291	/nfs/dbraw/zinc/15/02/91/939150291.db2.gz	PVYKQSPVEQLLBI-INIZCTEOSA-N	-1	0	442.653	4.132	20	5		IIBDRM
O=C([O-])[C@H](NC(=O)c1csc(-c2ccc([N+](=O)[O-])cc2)n1)c1ccc(Cl)c(F)c1	ZINC000537365136	939265177	/nfs/dbraw/zinc/26/51/77/939265177.db2.gz	DQGLKUGJEOAJER-OAHLLOKOSA-N	-1	0	435.820	4.067	20	5		IIBDRM
C[C@@H](NC(=O)N[C@@](C)(C(=O)[O-])c1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1	ZINC000562415851	939324191	/nfs/dbraw/zinc/32/41/91/939324191.db2.gz	QKAHGFXWVZMKMR-MLCYQJTMSA-N	-1	0	426.256	4.262	20	5		IIBDRM
O=C([O-])C1(NC(=O)C/C(=C/c2ccc([N+](=O)[O-])cc2)c2nc3ccccc3s2)CCC1	ZINC000431798974	939159844	/nfs/dbraw/zinc/15/98/44/939159844.db2.gz	JOAZEVIQHIXHOA-QINSGFPZSA-N	-1	0	437.477	4.259	20	5		IIBDRM
COc1ccc(NC(=O)N[C@](C)(C(=O)[O-])c2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-]	ZINC000583850167	939794043	/nfs/dbraw/zinc/79/40/43/939794043.db2.gz	DXNHYRRNDKMIKO-KRWDZBQOSA-N	-1	0	428.228	4.032	20	5		IIBDRM
O=C([O-])[C@@H](NC(=O)c1csc(-c2cccc([N+](=O)[O-])c2)n1)c1ccc(Cl)c(F)c1	ZINC000540665040	939288657	/nfs/dbraw/zinc/28/86/57/939288657.db2.gz	FSPYOUXHNUPQSZ-HNNXBMFYSA-N	-1	0	435.820	4.067	20	5		IIBDRM
O=C([O-])[C@@H](NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccc2ccccc2c1	ZINC000431875896	939166302	/nfs/dbraw/zinc/16/63/02/939166302.db2.gz	QZYQPAGHLIYECK-VWLOTQADSA-N	-1	0	436.467	4.250	20	5		IIBDRM
Cc1ccc([C@H](C)NC(=O)N[C@H](C(=O)[O-])c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]	ZINC000520325186	939254746	/nfs/dbraw/zinc/25/47/46/939254746.db2.gz	YZGYAUGVYJKFOZ-QFYYESIMSA-N	-1	0	426.256	4.396	20	5		IIBDRM
O=C([O-])[C@@H](NC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1)c1cc(F)ccc1F	ZINC000766961461	939082088	/nfs/dbraw/zinc/08/20/88/939082088.db2.gz	MYFQSAHFPRFMFE-FQEVSTJZSA-N	-1	0	441.390	4.041	20	5		IIBDRM
COc1cc(C(=O)N[C@@](C)(C(=O)[O-])C2CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000539604601	939284483	/nfs/dbraw/zinc/28/44/83/939284483.db2.gz	YWSRQZVHKNQZRY-HXUWFJFHSA-N	-1	0	434.832	4.032	20	5		IIBDRM
CC[C@@](NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)(C(=O)[O-])c1ccc(Cl)cc1	ZINC000507310337	939234003	/nfs/dbraw/zinc/23/40/03/939234003.db2.gz	HZRJGNPNUVDCNA-VWLOTQADSA-N	-1	0	448.906	4.314	20	5		IIBDRM
COc1cc(C(=O)N[C@](C)(C(=O)[O-])C2CC2)ccc1Oc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000539604600	939284467	/nfs/dbraw/zinc/28/44/67/939284467.db2.gz	YWSRQZVHKNQZRY-FQEVSTJZSA-N	-1	0	434.832	4.032	20	5		IIBDRM
O=C([O-])[C@H](NC(=O)c1cc2cc([N+](=O)[O-])ccc2s1)c1ccc(Br)cc1	ZINC000485211663	939221964	/nfs/dbraw/zinc/22/19/64/939221964.db2.gz	OCHDTFHTEADSGU-OAHLLOKOSA-N	-1	0	435.255	4.128	20	5		IIBDRM
C[C@H](NC(=O)N[C@](C)(C(=O)[O-])c1ccc(Cl)c(Cl)c1)c1cccc([N+](=O)[O-])c1	ZINC000562415853	939324315	/nfs/dbraw/zinc/32/43/15/939324315.db2.gz	QKAHGFXWVZMKMR-YPMLDQLKSA-N	-1	0	426.256	4.262	20	5		IIBDRM
Cc1ccc([C@@H](C)NC(=O)N[C@@H](C(=O)[O-])c2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]	ZINC000520325187	939254672	/nfs/dbraw/zinc/25/46/72/939254672.db2.gz	YZGYAUGVYJKFOZ-QLJPJBMISA-N	-1	0	426.256	4.396	20	5		IIBDRM
O=C([O-])[C@@H](NC(=O)C/C(=C/c1ccc([N+](=O)[O-])cc1)c1nc2ccccc2s1)C1CC1	ZINC000431445072	939151516	/nfs/dbraw/zinc/15/15/16/939151516.db2.gz	LAPYPJZKNBWWPL-HFZJLKNISA-N	-1	0	437.477	4.115	20	5		IIBDRM
O=C([O-])[C@H](NC(=O)Cn1c2ccccc2c(=O)c2ccccc21)c1ccc2ccccc2c1	ZINC000431875895	939166388	/nfs/dbraw/zinc/16/63/88/939166388.db2.gz	QZYQPAGHLIYECK-RUZDIDTESA-N	-1	0	436.467	4.250	20	5		IIBDRM
CCO[C@H]1C[C@@](NC(=O)c2ccc(SCCC(C)C)c([N+](=O)[O-])c2)(C(=O)[O-])C1(C)C	ZINC000439696364	939186951	/nfs/dbraw/zinc/18/69/51/939186951.db2.gz	SFMQULMYEAXLDF-LAUBAEHRSA-N	-1	0	438.546	4.121	20	5		IIBDRM