smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
[O-]c1ccccc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Br)cc2)N1	ZINC000002934332	562926155	/nfs/dbraw/zinc/92/61/55/562926155.db2.gz	OBLLTBUYKVHMMX-XXBNENTESA-N	-1	3	451.320	4.857	1	10		JJCFHM
[O-]c1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(F)c(Br)c2)N1	ZINC000002936923	562926379	/nfs/dbraw/zinc/92/63/79/562926379.db2.gz	KVUIWDVVORHZSS-WMZHIEFXSA-N	-1	3	469.310	4.996	1	10		JJCFHM
[O-]c1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(Br)cc2)N1	ZINC000002934331	562926178	/nfs/dbraw/zinc/92/61/78/562926178.db2.gz	OBLLTBUYKVHMMX-WMZHIEFXSA-N	-1	3	451.320	4.857	1	10		JJCFHM
[O-]c1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2cccc(Br)c2)N1	ZINC000002934958	562926232	/nfs/dbraw/zinc/92/62/32/562926232.db2.gz	NGBWNIZBOWNBIS-WMZHIEFXSA-N	-1	3	451.320	4.857	1	10		JJCFHM
COc1ccccc1[C@H]1NC(c2ccc3c(c2)OCO3)=C[C@H](c2cc(Br)ccc2[O-])N1	ZINC000002934401	562926246	/nfs/dbraw/zinc/92/62/46/562926246.db2.gz	APDYXZYEOWYUSC-DVECYGJZSA-N	-1	3	481.346	4.866	1	10		JJCFHM
CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(CN3CCCCC3)c2)c(Cl)c1Cl	ZINC000029333031	563100663	/nfs/dbraw/zinc/10/06/63/563100663.db2.gz	ISLYYIYIYXDONA-UHFFFAOYSA-N	-1	3	466.361	4.858	1	10		JJCFHM
O=C(COc1ccccc1)N[C@@H](c1ccccc1[N+](=O)[O-])c1cc(Cl)c2cccnc2c1[O-]	ZINC000040412047	563140853	/nfs/dbraw/zinc/14/08/53/563140853.db2.gz	SCOSGHHZRROAJY-QFIPXVFZSA-N	-1	3	463.877	4.787	1	10		JJCFHM
[O-]c1ccc(Br)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2cccc(F)c2)N1	ZINC000002935192	562926214	/nfs/dbraw/zinc/92/62/14/562926214.db2.gz	OVQWOZGGZADSQK-WMZHIEFXSA-N	-1	3	469.310	4.996	1	10		JJCFHM
[O-]c1ccc(Br)cc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2cccc(F)c2)N1	ZINC000002935194	562926296	/nfs/dbraw/zinc/92/62/96/562926296.db2.gz	OVQWOZGGZADSQK-CVDCTZTESA-N	-1	3	469.310	4.996	1	10		JJCFHM
COc1ccc(Br)cc1[C@H]1NC(c2ccc3c(c2)OCO3)=C[C@H](c2ccccc2[O-])N1	ZINC000002936770	562926363	/nfs/dbraw/zinc/92/63/63/562926363.db2.gz	WJYDXZQCIALVDS-DVECYGJZSA-N	-1	3	481.346	4.866	1	10		JJCFHM
[O-]c1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(Br)cc2)N1	ZINC000002934335	562926161	/nfs/dbraw/zinc/92/61/61/562926161.db2.gz	OBLLTBUYKVHMMX-CVDCTZTESA-N	-1	3	451.320	4.857	1	10		JJCFHM
COc1ccc(CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c([O-])c1	ZINC000045227119	563179955	/nfs/dbraw/zinc/17/99/55/563179955.db2.gz	YYCMYUPKZPNVMF-UHFFFAOYSA-N	-1	3	468.544	4.603	1	10		JJCFHM
[O-]c1ccccc1C1=NN(C(=S)Nc2ccccc2)[C@@H](c2ccc(N3CCOCC3)cc2)C1	ZINC000049089609	563201931	/nfs/dbraw/zinc/20/19/31/563201931.db2.gz	MIBCWCWMMIUCQK-XMMPIXPASA-N	-1	3	458.587	4.777	1	10		JJCFHM
CN(CC(=O)N[C@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1[O-])c1ccccc1	ZINC000040898533	563154322	/nfs/dbraw/zinc/15/43/22/563154322.db2.gz	CBUQIOYQSSZVDA-HSZRJFAPSA-N	-1	3	476.920	4.844	1	10		JJCFHM
O=C(COc1ccccc1)N[C@@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1[O-]	ZINC000040933723	563156950	/nfs/dbraw/zinc/15/69/50/563156950.db2.gz	LBWKSAOORAPGFH-QFIPXVFZSA-N	-1	3	463.877	4.787	1	10		JJCFHM
COc1cccc(C(=O)N[C@H](c2ccc3c(c2)OCO3)c2cc(Cl)c3cccnc3c2[O-])c1	ZINC000000890472	562919434	/nfs/dbraw/zinc/91/94/34/562919434.db2.gz	XBRTYHPZURCAFS-JOCHJYFZSA-N	-1	3	462.889	4.851	1	10		JJCFHM
COc1ccccc1[C@@H]1NC(c2ccc3c(c2)OCO3)=C[C@H](c2cc(Br)ccc2[O-])N1	ZINC000002934399	562926207	/nfs/dbraw/zinc/92/62/07/562926207.db2.gz	APDYXZYEOWYUSC-NTKDMRAZSA-N	-1	3	481.346	4.866	1	10		JJCFHM
COc1ccccc1[C@@H]1NC(c2ccc3c(c2)OCO3)=C[C@@H](c2cc(Br)ccc2[O-])N1	ZINC000002934403	562926220	/nfs/dbraw/zinc/92/62/20/562926220.db2.gz	APDYXZYEOWYUSC-YADARESESA-N	-1	3	481.346	4.866	1	10		JJCFHM
COc1ccccc1[C@H]1NC(c2ccc3c(c2)OCO3)=C[C@@H](c2cc(Br)ccc2[O-])N1	ZINC000002934406	562926243	/nfs/dbraw/zinc/92/62/43/562926243.db2.gz	APDYXZYEOWYUSC-CYFREDJKSA-N	-1	3	481.346	4.866	1	10		JJCFHM
Cc1ccc(N2C(=O)C3(CCCC3)C(=O)N2Cc2ccc(-c3ccccc3-c3nnn[n-]3)cc2)cc1	ZINC000013809147	562995531	/nfs/dbraw/zinc/99/55/31/562995531.db2.gz	VRAOAOLBLVQLSK-UHFFFAOYSA-N	-1	3	478.556	4.693	1	10		JJCFHM
Cc1ccc(N2C(=O)C3(CCCC3)C(=O)N2Cc2ccc(-c3ccccc3-c3nn[n-]n3)cc2)cc1	ZINC000013809147	562995532	/nfs/dbraw/zinc/99/55/32/562995532.db2.gz	VRAOAOLBLVQLSK-UHFFFAOYSA-N	-1	3	478.556	4.693	1	10		JJCFHM
COc1ccc(OCC(=O)N[C@H](c2ccc(OC)cc2)c2cc(Cl)c3cccnc3c2[O-])cc1	ZINC000040891743	563153164	/nfs/dbraw/zinc/15/31/64/563153164.db2.gz	YQZBWJNBIMZQMS-XMMPIXPASA-N	-1	3	478.932	4.896	1	10		JJCFHM
[O-]c1ccc(Br)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2cccc(F)c2)N1	ZINC000002935188	562926209	/nfs/dbraw/zinc/92/62/09/562926209.db2.gz	OVQWOZGGZADSQK-AUSIDOKSSA-N	-1	3	469.310	4.996	1	10		JJCFHM
CCOC(=O)COc1ccc(C(=O)c2cc(Cl)c([O-])c(CN(C)C)c2)c(Cl)c1Cl	ZINC000029336684	563100718	/nfs/dbraw/zinc/10/07/18/563100718.db2.gz	IHRCPXXSJREEGL-UHFFFAOYSA-N	-1	3	460.741	4.587	1	10		JJCFHM
O=C(c1ccccc1)c1ccccc1[N-]c1nc(Nc2ccc3c(c2)OCO3)ncc1[N+](=O)[O-]	ZINC000038792060	563135478	/nfs/dbraw/zinc/13/54/78/563135478.db2.gz	PXURYSTWORVYMG-UHFFFAOYSA-N	-1	3	455.430	4.832	1	10		JJCFHM
COc1ccc(OCC(=O)N[C@@H](c2ccc(OC)cc2)c2cc(Cl)c3cccnc3c2[O-])cc1	ZINC000040891742	563153174	/nfs/dbraw/zinc/15/31/74/563153174.db2.gz	YQZBWJNBIMZQMS-DEOSSOPVSA-N	-1	3	478.932	4.896	1	10		JJCFHM
CC(=O)Nc1ccc(OCC(=O)N[C@H](c2cccc(F)c2)c2cc(Cl)c3cccnc3c2[O-])cc1	ZINC000040919230	563156678	/nfs/dbraw/zinc/15/66/78/563156678.db2.gz	RBGMULYHHYNGPN-XMMPIXPASA-N	-1	3	493.922	4.976	1	10		JJCFHM
COc1cccc(C(=O)N[C@@H](c2ccc3c(c2)OCO3)c2cc(Cl)c3cccnc3c2[O-])c1	ZINC000000890470	562919397	/nfs/dbraw/zinc/91/93/97/562919397.db2.gz	XBRTYHPZURCAFS-QFIPXVFZSA-N	-1	3	462.889	4.851	1	10		JJCFHM
[O-]c1ccccc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(Br)cc2)N1	ZINC000002934327	562926189	/nfs/dbraw/zinc/92/61/89/562926189.db2.gz	OBLLTBUYKVHMMX-AUSIDOKSSA-N	-1	3	451.320	4.857	1	10		JJCFHM
COc1ccc(Br)cc1[C@@H]1NC(c2ccc3c(c2)OCO3)=C[C@H](c2ccccc2[O-])N1	ZINC000002936769	562926314	/nfs/dbraw/zinc/92/63/14/562926314.db2.gz	WJYDXZQCIALVDS-NTKDMRAZSA-N	-1	3	481.346	4.866	1	10		JJCFHM
[O-]c1ccccc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(F)c(Br)c2)N1	ZINC000002936925	562926334	/nfs/dbraw/zinc/92/63/34/562926334.db2.gz	KVUIWDVVORHZSS-XXBNENTESA-N	-1	3	469.310	4.996	1	10		JJCFHM
CCOC(=O)COc1ccc(C(=O)c2ccc([O-])c(CN(CC)CC)c2)c(Cl)c1Cl	ZINC000029348098	563101440	/nfs/dbraw/zinc/10/14/40/563101440.db2.gz	DUWXBJVOKOPPBN-UHFFFAOYSA-N	-1	3	454.350	4.714	1	10		JJCFHM
O=C(c1ccco1)[C@H]1CC(c2ccc3ccccc3c2[O-])=NN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000033917223	563111220	/nfs/dbraw/zinc/11/12/20/563111220.db2.gz	NFSSFIIBJDWFOC-OAQYLSRUSA-N	-1	3	472.413	4.821	1	10		JJCFHM
O=C(COc1ccccc1)N[C@H](c1ccccc1[N+](=O)[O-])c1cc(Cl)c2cccnc2c1[O-]	ZINC000040412050	563140859	/nfs/dbraw/zinc/14/08/59/563140859.db2.gz	SCOSGHHZRROAJY-JOCHJYFZSA-N	-1	3	463.877	4.787	1	10		JJCFHM
CN(CC(=O)N[C@@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1[O-])Cc1ccccc1	ZINC000040898535	563154308	/nfs/dbraw/zinc/15/43/08/563154308.db2.gz	SERWBTCJOSXMQR-DEOSSOPVSA-N	-1	3	490.947	4.840	1	10		JJCFHM
CN(CC(=O)N[C@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1[O-])Cc1ccccc1	ZINC000040898538	563154316	/nfs/dbraw/zinc/15/43/16/563154316.db2.gz	SERWBTCJOSXMQR-XMMPIXPASA-N	-1	3	490.947	4.840	1	10		JJCFHM
COc1ccc(CN2CCN(CCO[C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c([O-])c1	ZINC000045302680	563186552	/nfs/dbraw/zinc/18/65/52/563186552.db2.gz	SQXFUONBSABMAQ-MHZLTWQESA-N	-1	3	467.009	4.978	1	10		JJCFHM
[O-]c1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2cccc(Br)c2)N1	ZINC000002934963	562926217	/nfs/dbraw/zinc/92/62/17/562926217.db2.gz	NGBWNIZBOWNBIS-CVDCTZTESA-N	-1	3	451.320	4.857	1	10		JJCFHM
Cn1ccnc1-c1ccc([O-])c(Cn2nc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)oc2=O)c1	ZINC000028603963	563071449	/nfs/dbraw/zinc/07/14/49/563071449.db2.gz	XAEFRVVUHDAALT-UHFFFAOYSA-N	-1	3	484.356	4.695	1	10		JJCFHM
COc1ccc([C@H](NC(=O)COc2cccc(N(C)C)c2)c2cc(Cl)c3cccnc3c2[O-])cc1	ZINC000040401157	563139483	/nfs/dbraw/zinc/13/94/83/563139483.db2.gz	OOFDCGAGGKSFRB-VWLOTQADSA-N	-1	3	491.975	4.953	1	10		JJCFHM
O=C(COc1ccccc1)N[C@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1[O-]	ZINC000040933725	563156955	/nfs/dbraw/zinc/15/69/55/563156955.db2.gz	LBWKSAOORAPGFH-JOCHJYFZSA-N	-1	3	463.877	4.787	1	10		JJCFHM
[O-]c1ccc(Br)cc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2cccc(F)c2)N1	ZINC000002935189	562926254	/nfs/dbraw/zinc/92/62/54/562926254.db2.gz	OVQWOZGGZADSQK-XXBNENTESA-N	-1	3	469.310	4.996	1	10		JJCFHM
COc1ccc(Br)cc1[C@@H]1NC(c2ccc3c(c2)OCO3)=C[C@@H](c2ccccc2[O-])N1	ZINC000002936771	562926355	/nfs/dbraw/zinc/92/63/55/562926355.db2.gz	WJYDXZQCIALVDS-YADARESESA-N	-1	3	481.346	4.866	1	10		JJCFHM
COc1ccc(Br)cc1[C@H]1NC(c2ccc3c(c2)OCO3)=C[C@@H](c2ccccc2[O-])N1	ZINC000002936772	562926324	/nfs/dbraw/zinc/92/63/24/562926324.db2.gz	WJYDXZQCIALVDS-CYFREDJKSA-N	-1	3	481.346	4.866	1	10		JJCFHM
[O-]c1ccccc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2ccc(F)c(Br)c2)N1	ZINC000002936921	562926373	/nfs/dbraw/zinc/92/63/73/562926373.db2.gz	KVUIWDVVORHZSS-AUSIDOKSSA-N	-1	3	469.310	4.996	1	10		JJCFHM
O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)c(-n2cc[nH]c2=S)cc1[O-]	ZINC000035242431	563119350	/nfs/dbraw/zinc/11/93/50/563119350.db2.gz	NRHCONCEJTZRGW-UHFFFAOYSA-N	-1	3	468.844	4.778	1	10		JJCFHM
[O-]c1ccccc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@@H](c2cccc(Br)c2)N1	ZINC000002934957	562926260	/nfs/dbraw/zinc/92/62/60/562926260.db2.gz	NGBWNIZBOWNBIS-AUSIDOKSSA-N	-1	3	451.320	4.857	1	10		JJCFHM
[O-]c1ccccc1[C@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2cccc(Br)c2)N1	ZINC000002934961	562926265	/nfs/dbraw/zinc/92/62/65/562926265.db2.gz	NGBWNIZBOWNBIS-XXBNENTESA-N	-1	3	451.320	4.857	1	10		JJCFHM
[O-]c1ccccc1[C@@H]1C=C(c2ccc3c(c2)OCO3)N[C@H](c2ccc(F)c(Br)c2)N1	ZINC000002936927	562926350	/nfs/dbraw/zinc/92/63/50/562926350.db2.gz	KVUIWDVVORHZSS-CVDCTZTESA-N	-1	3	469.310	4.996	1	10		JJCFHM
COc1ccc([C@@H](NC(=O)COc2cccc(N(C)C)c2)c2cc(Cl)c3cccnc3c2[O-])cc1	ZINC000040401160	563139494	/nfs/dbraw/zinc/13/94/94/563139494.db2.gz	OOFDCGAGGKSFRB-RUZDIDTESA-N	-1	3	491.975	4.953	1	10		JJCFHM
O=C(c1ccco1)[C@@H]1CC(c2ccc3ccccc3c2[O-])=NN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000005838609	562935387	/nfs/dbraw/zinc/93/53/87/562935387.db2.gz	NFSSFIIBJDWFOC-NRFANRHFSA-N	-1	3	472.413	4.821	1	10		JJCFHM
CN(CC(=O)N[C@@H](c1cccc([N+](=O)[O-])c1)c1cc(Cl)c2cccnc2c1[O-])c1ccccc1	ZINC000040898530	563154366	/nfs/dbraw/zinc/15/43/66/563154366.db2.gz	CBUQIOYQSSZVDA-QHCPKHFHSA-N	-1	3	476.920	4.844	1	10		JJCFHM
CC(=O)Nc1ccc(OCC(=O)N[C@@H](c2cccc(F)c2)c2cc(Cl)c3cccnc3c2[O-])cc1	ZINC000040919229	563156628	/nfs/dbraw/zinc/15/66/28/563156628.db2.gz	RBGMULYHHYNGPN-DEOSSOPVSA-N	-1	3	493.922	4.976	1	10		JJCFHM
[O-]c1ccccc1C1=NN(C(=S)Nc2ccccc2)[C@H](c2ccc(N3CCOCC3)cc2)C1	ZINC000049089608	563201973	/nfs/dbraw/zinc/20/19/73/563201973.db2.gz	MIBCWCWMMIUCQK-DEOSSOPVSA-N	-1	3	458.587	4.777	1	10		JJCFHM
COc1ccc(CN2CCN(CCO[C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c([O-])c1	ZINC000045302681	563186578	/nfs/dbraw/zinc/18/65/78/563186578.db2.gz	SQXFUONBSABMAQ-HHHXNRCGSA-N	-1	3	467.009	4.978	1	10		JJCFHM