smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N+]1(CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)COc4ccccc4)[C@H]3SC2)CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CCF)c3c2F)CC1	ZINC000003934405	561688189	/nfs/dbraw/zinc/68/81/89/561688189.db2.gz	JXNSFRXLEWGYAE-OOWIMERYSA-O	-1	0	716.715	2.032	1	5		KEBFRM
O=C(CNc1ccccc1[N+](=O)[O-])Nn1cnc2ccc(S(=O)(=O)[N-]c3ccccc3[N+](=O)[O-])cc2c1=O	ZINC000005579130	561696672	/nfs/dbraw/zinc/69/66/72/561696672.db2.gz	SPYNKZUDTPJNKU-UHFFFAOYSA-N	-1	0	539.486	2.196	1	5		KEBFRM
CCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000026746358	561818951	/nfs/dbraw/zinc/81/89/51/561818951.db2.gz	XZYVPFGCPYQDFT-WOJBJXKFSA-N	-1	0	649.635	2.309	1	5		KEBFRM
CCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000026746362	561818914	/nfs/dbraw/zinc/81/89/14/561818914.db2.gz	XZYVPFGCPYQDFT-UXHICEINSA-N	-1	0	649.635	2.309	1	5		KEBFRM
CCCOC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000026746366	561818892	/nfs/dbraw/zinc/81/88/92/561818892.db2.gz	XZYVPFGCPYQDFT-VQTJNVASSA-N	-1	0	649.635	2.309	1	5		KEBFRM
CCCOC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000026746371	561818912	/nfs/dbraw/zinc/81/89/12/561818912.db2.gz	XZYVPFGCPYQDFT-PMACEKPBSA-N	-1	0	649.635	2.309	1	5		KEBFRM
CC(C)OC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000026751162	561819717	/nfs/dbraw/zinc/81/97/17/561819717.db2.gz	ABPUKJWROIZKFH-WOJBJXKFSA-N	-1	0	649.635	2.308	1	5		KEBFRM
CC(C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000026751167	561819733	/nfs/dbraw/zinc/81/97/33/561819733.db2.gz	ABPUKJWROIZKFH-UXHICEINSA-N	-1	0	649.635	2.308	1	5		KEBFRM
CC(C)OC(=O)CNC(=O)[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000026751172	561819665	/nfs/dbraw/zinc/81/96/65/561819665.db2.gz	ABPUKJWROIZKFH-VQTJNVASSA-N	-1	0	649.635	2.308	1	5		KEBFRM
CC(C)OC(=O)CNC(=O)[C@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])NC(=O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)[O-]	ZINC000026751177	561819688	/nfs/dbraw/zinc/81/96/88/561819688.db2.gz	ABPUKJWROIZKFH-PMACEKPBSA-N	-1	0	649.635	2.308	1	5		KEBFRM
CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)c([N+](=O)[O-])c1	ZINC000026822441	561821390	/nfs/dbraw/zinc/82/13/90/561821390.db2.gz	SAJSMJSGTQPZFL-SFHVURJKSA-N	-1	0	537.533	2.439	1	5		KEBFRM
CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c([N+](=O)[O-])c1	ZINC000026822446	561821315	/nfs/dbraw/zinc/82/13/15/561821315.db2.gz	SAJSMJSGTQPZFL-GOSISDBHSA-N	-1	0	537.533	2.439	1	5		KEBFRM
CCO[P@@](=O)(CNC(=O)[C@H](C)NC(=O)CCC(=O)[O-])N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000027305287	561849482	/nfs/dbraw/zinc/84/94/82/561849482.db2.gz	KYQSRUIDADOUMM-DSHWJOQGSA-N	-1	0	674.648	2.398	1	5		KEBFRM
CCO[P@](=O)(CNC(=O)[C@H](C)NC(=O)CCC(=O)[O-])N1CCC[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000027305292	561849534	/nfs/dbraw/zinc/84/95/34/561849534.db2.gz	KYQSRUIDADOUMM-XFZZCWCLSA-N	-1	0	674.648	2.398	1	5		KEBFRM
O=C([O-])CCCNS(=O)(=O)c1ccc(NNC(=S)NCCc2c[nH]c3ccccc23)c([N+](=O)[O-])c1	ZINC000027750662	561883252	/nfs/dbraw/zinc/88/32/52/561883252.db2.gz	FMVXDYWABZQNQT-UHFFFAOYSA-N	-1	0	520.593	2.253	1	5		KEBFRM
CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccc(O)cc3c3c4c(c5c6cc(O)ccc6n2c5c31)C(=O)NC4=O	ZINC000028763098	561958557	/nfs/dbraw/zinc/95/85/57/561958557.db2.gz	DTLQYLMZFFVBEJ-SFSUPHRBSA-N	-1	0	515.478	2.018	1	5		KEBFRM
CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)nc21	ZINC000028867574	561973596	/nfs/dbraw/zinc/97/35/96/561973596.db2.gz	QESNMIKVECNMLM-FQEVSTJZSA-N	-1	0	537.529	2.247	1	5		KEBFRM
CC(C)(C)n1cc(C(=O)[O-])c(=O)c2cc([N+](=O)[O-])c(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)nc21	ZINC000028867577	561973658	/nfs/dbraw/zinc/97/36/58/561973658.db2.gz	QESNMIKVECNMLM-HXUWFJFHSA-N	-1	0	537.529	2.247	1	5		KEBFRM
C[C@@H]1COc2c(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn1c23	ZINC000029127187	561999519	/nfs/dbraw/zinc/99/95/19/561999519.db2.gz	AQUGONMBNJVGGL-DYVFJYSZSA-N	-1	0	554.487	2.189	1	5		KEBFRM
C[C@H]1COc2c(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn1c23	ZINC000029127188	561999532	/nfs/dbraw/zinc/99/95/32/561999532.db2.gz	AQUGONMBNJVGGL-GUYCJALGSA-N	-1	0	554.487	2.189	1	5		KEBFRM
C[C@@H]1COc2c(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn1c23	ZINC000029127189	561999477	/nfs/dbraw/zinc/99/94/77/561999477.db2.gz	AQUGONMBNJVGGL-CXAGYDPISA-N	-1	0	554.487	2.189	1	5		KEBFRM
C[C@H]1COc2c(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c(F)c([N+](=O)[O-])c3c(=O)c(C(=O)[O-])cn1c23	ZINC000029127190	561999496	/nfs/dbraw/zinc/99/94/96/561999496.db2.gz	AQUGONMBNJVGGL-SUMWQHHRSA-N	-1	0	554.487	2.189	1	5		KEBFRM
O=C([O-])C1=C(/C=C/[S@@](=O)c2ccc([N+](=O)[O-])cc2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12	ZINC000029338266	562014614	/nfs/dbraw/zinc/01/46/14/562014614.db2.gz	JHKRJCXODDQCSE-XVSOOHOMSA-N	-1	0	519.582	2.259	1	5		KEBFRM
O=C([O-])C1=C(/C=C/[S@](=O)c2ccc([N+](=O)[O-])cc2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12	ZINC000029338270	562014659	/nfs/dbraw/zinc/01/46/59/562014659.db2.gz	JHKRJCXODDQCSE-NPBGGZANSA-N	-1	0	519.582	2.259	1	5		KEBFRM
O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000040874836	562081919	/nfs/dbraw/zinc/08/19/19/562081919.db2.gz	DQMNVMAKKRKUAW-HSZRJFAPSA-N	-1	0	520.498	2.431	1	5		KEBFRM
O=C([O-])c1cn(C2CC2)c2cc(N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000040874838	562081915	/nfs/dbraw/zinc/08/19/15/562081915.db2.gz	DQMNVMAKKRKUAW-QHCPKHFHSA-N	-1	0	520.498	2.431	1	5		KEBFRM
CC(=O)Nc1cc(C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)NC2CCCCC2)C(C)C)ccc1[N+](=O)[O-]	ZINC000049777610	562680296	/nfs/dbraw/zinc/68/02/96/562680296.db2.gz	DGVWISDHRLHREM-PMWMKWCKSA-N	-1	0	630.699	2.097	1	5		KEBFRM
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)OCc1ccc([N+](=O)[O-])cc1	ZINC000049777742	562680485	/nfs/dbraw/zinc/68/04/85/562680485.db2.gz	DDWCXFZXSNICDL-KCHLEUMXSA-N	-1	0	644.641	2.401	1	5		KEBFRM
CC(C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)[O-])[NH2+]CCCc1c2ccccc2cc2ccccc21)[C@@H](C)O)C(=O)[O-]	ZINC000072126777	562725419	/nfs/dbraw/zinc/72/54/19/562725419.db2.gz	WQNAIFKZOSUNID-LKJHYFBTSA-N	-1	0	636.746	2.344	1	5		KEBFRM
CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1[N+](=O)[O-]	ZINC000095564280	562764243	/nfs/dbraw/zinc/76/42/43/562764243.db2.gz	CHHQYRLAKDWESY-YRCZKMHPSA-N	-1	0	766.808	2.192	1	5		KEBFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C[C@H](O)Cn4c(C)nc(N5CCCCC5)c4[N+](=O)[O-])CC3)cc21	ZINC000473107664	562898340	/nfs/dbraw/zinc/89/83/40/562898340.db2.gz	JSLXNONCLXTWKS-IBGZPJMESA-N	-1	0	585.637	2.445	1	5		KEBFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C[C@@H](O)Cn4c(C)nc(N5CCCCC5)c4[N+](=O)[O-])CC3)cc21	ZINC000473107667	562898335	/nfs/dbraw/zinc/89/83/35/562898335.db2.gz	JSLXNONCLXTWKS-LJQANCHMSA-N	-1	0	585.637	2.445	1	5		KEBFRM
Cc1nc(N2CCCC2)c([N+](=O)[O-])n1C[C@@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000473107745	562898359	/nfs/dbraw/zinc/89/83/59/562898359.db2.gz	KHAQDWLTFFTJOA-IBGZPJMESA-N	-1	0	583.621	2.370	1	5		KEBFRM
Cc1nc(N2CCCC2)c([N+](=O)[O-])n1C[C@H](O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000473107746	562898348	/nfs/dbraw/zinc/89/83/48/562898348.db2.gz	KHAQDWLTFFTJOA-LJQANCHMSA-N	-1	0	583.621	2.370	1	5		KEBFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C[C@@H](O)Cn4c(C)nc(N5CCCC5)c4[N+](=O)[O-])CC3)cc21	ZINC000473109218	562898441	/nfs/dbraw/zinc/89/84/41/562898441.db2.gz	RBEQDGPAOXBKAO-GOSISDBHSA-N	-1	0	571.610	2.055	1	5		KEBFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C[C@H](O)Cn4c(C)nc(N5CCCC5)c4[N+](=O)[O-])CC3)cc21	ZINC000473109219	562898459	/nfs/dbraw/zinc/89/84/59/562898459.db2.gz	RBEQDGPAOXBKAO-SFHVURJKSA-N	-1	0	571.610	2.055	1	5		KEBFRM