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](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	ZINC000013840029	563001706	/nfs/dbraw/zinc/00/17/06/563001706.db2.gz	WYMWPMLXUNGNTA-ZETCQYMHSA-N	-1	0	454.329	2.954	1	5		JFBFRM
CC(C)(C)C1CS(=O)(=O)C(c2cc([N+](=O)[O-])cc(Br)c2[O-])S(=O)(=O)C1	ZINC000013733475	562985690	/nfs/dbraw/zinc/98/56/90/562985690.db2.gz	GCTZPWMTVYTLMF-UHFFFAOYSA-N	-1	0	456.336	2.567	1	5		JFBFRM
CCON(C)C(=O)c1cccc(Cn2[n-]c(=O)c3nc4cc(Cl)ccc4c(O)c3c2=O)c1	ZINC000028656003	563074326	/nfs/dbraw/zinc/07/43/26/563074326.db2.gz	DHOILDOIIXXHLB-UHFFFAOYSA-N	-1	0	454.870	2.669	1	5		JFBFRM
CCN(CC)C(=O)[C@H]1CCCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C(C)(C)C)C1	ZINC000028868221	563083871	/nfs/dbraw/zinc/08/38/71/563083871.db2.gz	ZVTMUHIIGOSIMS-AWEZNQCLSA-N	-1	0	473.530	2.843	1	5		JFBFRM
CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CCN(C(=O)c4ccco4)CC3)cc21	ZINC000040873395	563151707	/nfs/dbraw/zinc/15/17/07/563151707.db2.gz	CWJHJZNSRNLRTB-UHFFFAOYSA-N	-1	0	468.466	2.918	1	5		JFBFRM
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]3Nc4ccccc4[C@@]3(Cc3cc([N+](=O)[O-])ccc3[O-])C[C@@H]12	ZINC000027212328	563042142	/nfs/dbraw/zinc/04/21/42/563042142.db2.gz	LBAAIVZXZRLIKD-DOQQYFFYSA-N	-1	0	484.512	2.875	1	5		JFBFRM
C[C@H](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	ZINC000027557775	563046503	/nfs/dbraw/zinc/04/65/03/563046503.db2.gz	WYMWPMLXUNGNTA-SSDOTTSWSA-N	-1	0	454.329	2.954	1	5		JFBFRM
C[C@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	ZINC000026380000	563026660	/nfs/dbraw/zinc/02/66/60/563026660.db2.gz	DSLMZQZBBBPSQU-SSDOTTSWSA-N	-1	0	454.329	2.954	1	5		JFBFRM
O=C1N[C@@H](Cc2ccccc2)C(=O)N2[C@H]1C[C@@]1(Cc3cc([N+](=O)[O-])ccc3[O-])c3ccccc3N[C@@H]21	ZINC000027212117	563042134	/nfs/dbraw/zinc/04/21/34/563042134.db2.gz	LBAAIVZXZRLIKD-XQVMISGQSA-N	-1	0	484.512	2.875	1	5		JFBFRM
O=c1oc2cc(OC[C@H](O)CN3CCN(Cc4ccc(Cl)cc4)CC3)ccc2c([O-])c1[N+](=O)[O-]	ZINC000029234964	563099143	/nfs/dbraw/zinc/09/91/43/563099143.db2.gz	RDQUKXHNHWGTLC-QGZVFWFLSA-N	-1	0	489.912	2.618	1	5		JFBFRM
C[C@@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F	ZINC000013863134	563003259	/nfs/dbraw/zinc/00/32/59/563003259.db2.gz	DSLMZQZBBBPSQU-ZETCQYMHSA-N	-1	0	454.329	2.954	1	5		JFBFRM
Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OP(=O)([O-])[O-])ccc1n2C	ZINC000026267914	563025036	/nfs/dbraw/zinc/02/50/36/563025036.db2.gz	JCOOHLXXVRSGJS-UHFFFAOYSA-N	-1	0	456.439	2.951	1	5		JFBFRM
CCN(CC)C(=O)c1c(N)c([O-])c(C)c2oc3c(C)c(=O)c(N)c(C(=O)N(CC)CC)c-3nc21	ZINC000027712659	563049945	/nfs/dbraw/zinc/04/99/45/563049945.db2.gz	XTAFPCLJGZTKGG-UHFFFAOYSA-N	-1	0	469.542	2.744	1	5		JFBFRM
CCOC(=O)C1CCN(c2ncnc(Oc3ccc(C([O-])=CC(=O)OC)cc3)c2[N+](=O)[O-])CC1	ZINC000033904974	563111243	/nfs/dbraw/zinc/11/12/43/563111243.db2.gz	WVXNTMHIBPWSRW-UHFFFAOYSA-N	-1	0	472.454	2.702	1	5		JFBFRM
O=C1CCNC(=O)CCc2ccc(c([N+](=O)[O-])c2)Oc2cc(cc(Br)c2[O-])CCN1	ZINC000036473346	563130303	/nfs/dbraw/zinc/13/03/03/563130303.db2.gz	SXUIRPYMJKUCAW-UHFFFAOYSA-N	-1	0	478.299	2.966	1	5		JFBFRM
CN1C(=O)c2c3c4ccccc4[nH]c3c3c(c4ccccc4n3CC(=O)NCC(=O)[O-])c2C1=O	ZINC000040392820	563138115	/nfs/dbraw/zinc/13/81/15/563138115.db2.gz	WLQUBJTZQPOYJB-UHFFFAOYSA-N	-1	0	454.442	2.856	1	5		JFBFRM
O=C([O-])[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)c1ccccc1	ZINC000040405263	563139952	/nfs/dbraw/zinc/13/99/52/563139952.db2.gz	WYSWHPXFAVXFRK-VXKWHMMOSA-N	-1	0	461.474	2.748	1	5		JFBFRM
O=C([O-])c1nc2cc(-n3cnc(COC(=O)NCc4ccccc4)c3)c([N+](=O)[O-])cc2[nH]c1=O	ZINC000013553650	562973444	/nfs/dbraw/zinc/97/34/44/562973444.db2.gz	SUFHRMHFLBSOQQ-UHFFFAOYSA-N	-1	0	464.394	2.554	1	5		JFBFRM
O=C([O-])[C@H]1[C@@H](C(=O)[O-])[NH2+]CCN1C(=O)c1ccc2c(ccc3cc(Br)ccc32)c1	ZINC000013642341	562980386	/nfs/dbraw/zinc/98/03/86/562980386.db2.gz	XRYANSHQGSXETP-ZWKOTPCHSA-N	-1	0	457.280	2.707	1	5		JFBFRM
CC(C)(C)C1CS(=O)(=O)C(c2cc([O-])c(Br)cc2[N+](=O)[O-])S(=O)(=O)C1	ZINC000013733487	562985685	/nfs/dbraw/zinc/98/56/85/562985685.db2.gz	MZXYPCXKYBKDMJ-UHFFFAOYSA-N	-1	0	456.336	2.567	1	5		JFBFRM
O=C([O-])c1nc2cc(-n3ccc(=O)c(COC(=O)Nc4ccccc4)c3)c([N+](=O)[O-])cc2[nH]c1=O	ZINC000013553641	562973433	/nfs/dbraw/zinc/97/34/33/562973433.db2.gz	XOSITEDNLJGZKZ-UHFFFAOYSA-N	-1	0	477.389	2.841	1	5		JFBFRM
C[C@@H](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(I)cc1	ZINC000013840009	563001607	/nfs/dbraw/zinc/00/16/07/563001607.db2.gz	VQMDPCSBGFAJGS-NSHDSACASA-N	-1	0	490.275	2.863	1	5		JFBFRM
COc1cc([C@@H]2S[C@@H](C)C(=O)N2[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])cc(OC)c1O	ZINC000026956055	563038022	/nfs/dbraw/zinc/03/80/22/563038022.db2.gz	ZQHLVBFQXDCKIC-ORBZYBPHSA-N	-1	0	462.480	2.976	1	5		JFBFRM
CCN(CC)C(=O)[C@@H]1CCCN(c2nc3c(cc2[N+](=O)[O-])c(=O)c(C(=O)[O-])cn3C(C)(C)C)C1	ZINC000028868218	563083892	/nfs/dbraw/zinc/08/38/92/563083892.db2.gz	ZVTMUHIIGOSIMS-CQSZACIVSA-N	-1	0	473.530	2.843	1	5		JFBFRM
O=c1oc2cc(OC[C@@H](O)CN3CCN(Cc4ccc(Cl)cc4)CC3)ccc2c([O-])c1[N+](=O)[O-]	ZINC000029234972	563099132	/nfs/dbraw/zinc/09/91/32/563099132.db2.gz	RDQUKXHNHWGTLC-KRWDZBQOSA-N	-1	0	489.912	2.618	1	5		JFBFRM
COc1cc2nc(N3CCC(Nc4ccc(C(=O)[O-])cc4[N+](=O)[O-])CC3)nc(N)c2cc1OC	ZINC000027523575	563045273	/nfs/dbraw/zinc/04/52/73/563045273.db2.gz	ANDRFDFWUWTKKC-UHFFFAOYSA-N	-1	0	468.470	2.917	1	5		JFBFRM
C[C@H](C(=O)[O-])N(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(I)cc1	ZINC000027554875	563046299	/nfs/dbraw/zinc/04/62/99/563046299.db2.gz	VQMDPCSBGFAJGS-LLVKDONJSA-N	-1	0	490.275	2.863	1	5		JFBFRM
COc1cc([C@@H]2S[C@H](C)C(=O)N2[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)[O-])cc(OC)c1O	ZINC000003639513	562927495	/nfs/dbraw/zinc/92/74/95/562927495.db2.gz	ZQHLVBFQXDCKIC-SZELWCTASA-N	-1	0	462.480	2.976	1	5		JFBFRM
O=C([O-])c1nc2cc(-n3cnc(COC(=O)Nc4ccccc4)c3)c([N+](=O)[O-])cc2[nH]c1=O	ZINC000013553640	562973439	/nfs/dbraw/zinc/97/34/39/562973439.db2.gz	AFCDIFJHVFJWOA-UHFFFAOYSA-N	-1	0	450.367	2.876	1	5		JFBFRM
CS(=O)(=O)[N-]n1c(=O)c2c3c(sc2nc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCCC3	ZINC000035030626	563118352	/nfs/dbraw/zinc/11/83/52/563118352.db2.gz	RYTBHXUMBBTRET-UHFFFAOYSA-N	-1	0	497.536	2.808	1	5		JFBFRM
C[C@@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(I)cc1	ZINC000013863124	563003203	/nfs/dbraw/zinc/00/32/03/563003203.db2.gz	KZTJRPSSOKWPAZ-NSHDSACASA-N	-1	0	490.275	2.863	1	5		JFBFRM
C[C@H](C(=O)[O-])N(Cc1ccccc1[N+](=O)[O-])S(=O)(=O)c1ccc(I)cc1	ZINC000026381182	563026747	/nfs/dbraw/zinc/02/67/47/563026747.db2.gz	KZTJRPSSOKWPAZ-LLVKDONJSA-N	-1	0	490.275	2.863	1	5		JFBFRM
O=C([O-])c1cn(C2CC2)c2cc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000040395439	563139185	/nfs/dbraw/zinc/13/91/85/563139185.db2.gz	RALMGMLFWXPFKV-UHFFFAOYSA-N	-1	0	492.488	2.994	1	5		JFBFRM