smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[nH]c2ccccc2n1C1CC[N+]([O-])(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1	ZINC000575627689	717184272	/nfs/dbraw/zinc/18/42/72/717184272.db2.gz	JZFLMNXCBVTAJL-UHFFFAOYSA-O	0	0	478.563	6.173	10	5		JKBERN
Cc1cccc(N2CCN(C(=O)c3ccc(SCc4cc(F)ccc4F)c([N+](=O)[O-])c3)C[C@H]2C)c1	ZINC000020663989	195197333	/nfs/dbraw/zinc/19/73/33/195197333.db2.gz	UQWRXDDNUOGMSB-GOSISDBHSA-N	0	0	497.567	5.825	10	5		JKBERN
Brc1cccc(/N=c2/oc3ccc4ccccc4c3cc2-c2nc3ccccc3[nH]2)c1	ZINC000006147405	518217320	/nfs/dbraw/zinc/21/73/20/518217320.db2.gz	QTFXFQKGKKVABF-BYCLXTJYSA-N	0	0	466.338	7.124	10	5		JKBERN
O=C(c1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccc(C(=O)c3ccccc3)cc12)c1ccccc1	ZINC000001098868	553906838	/nfs/dbraw/zinc/90/68/38/553906838.db2.gz	GALFRHUXHPTKDX-UHFFFAOYSA-N	0	0	474.472	5.541	10	5		JKBERN
C[C@H]1Cc2cc(COc3ccc(NC(=O)c4ccccc4Br)c([N+](=O)[O-])c3)ccc2O1	ZINC000020572560	555824161	/nfs/dbraw/zinc/82/41/61/555824161.db2.gz	SJFXGBBDJPCAAX-AWEZNQCLSA-N	0	0	483.318	5.512	10	5		JKBERN
CC[C@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000038605460	563135222	/nfs/dbraw/zinc/13/52/22/563135222.db2.gz	NDHDBYBYUGLUJG-QFIPXVFZSA-N	0	0	475.029	7.420	10	5		JKBERN
O=C(Nc1cc2nc3ccccc3nc2cc1NC(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	ZINC000048524480	569846138	/nfs/dbraw/zinc/84/61/38/569846138.db2.gz	LBPBRVXRWBNQOH-UHFFFAOYSA-N	0	0	487.346	6.594	10	5		JKBERN
O=c1cc(Cl)c2cc(Nc3ccccc3Cl)c3c(=O)cc(Cl)c4cc(Cl)c1c2c43	ZINC000111910748	569861071	/nfs/dbraw/zinc/86/10/71/569861071.db2.gz	ZUNLFPDBGVYELA-UHFFFAOYSA-N	0	0	461.131	7.099	10	5		JKBERN
COc1ccc2c(c1)CCc1cc(C(=O)Nc3c4ccccc4n4c3c3ccccc3nc4C)sc1-2	ZINC000003324254	194282145	/nfs/dbraw/zinc/28/21/45/194282145.db2.gz	NBOVSDDPILJCNK-UHFFFAOYSA-N	0	0	489.600	7.037	10	5		JKBERN
CCc1ccc(-n2c3nnc(Sc4ccc(Cl)cc4[N+](=O)[O-])n3c3ccccc3c2=O)cc1	ZINC000003440087	194325107	/nfs/dbraw/zinc/32/51/07/194325107.db2.gz	PBSYPHZIWFGPCZ-UHFFFAOYSA-N	0	0	477.933	5.309	10	5		JKBERN
c1ccc(-c2ccc(-c3ccnc4c3ccc3c(-c5ccc(-c6ccccc6)cc5)ccnc34)cc2)cc1	ZINC000095830656	129922989	/nfs/dbraw/zinc/92/29/89/129922989.db2.gz	PPDYSQZUNLCLKO-UHFFFAOYSA-N	0	0	484.602	9.451	10	5		JKBERN
c1sc(-c2cnc3c(ccc4cc(-c5scc6c5OCCO6)cnc43)c2)c2c1OCCO2	ZINC000095830624	129923048	/nfs/dbraw/zinc/92/30/48/129923048.db2.gz	NNNJFZNRZQYNOQ-UHFFFAOYSA-N	0	0	460.536	5.782	10	5		JKBERN
CCOC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C	ZINC000033940152	520398341	/nfs/dbraw/zinc/39/83/41/520398341.db2.gz	GIRXTOSJOKKBHO-BQTUIHPCSA-N	0	0	460.702	9.086	10	5		JKBERN
COC(=O)c1cc(C(=O)c2ccc(Br)cc2)n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12	ZINC000008952078	554835542	/nfs/dbraw/zinc/83/55/42/554835542.db2.gz	BRLYUYCDLPLZEW-UHFFFAOYSA-N	0	0	493.313	5.218	10	5		JKBERN
CCOC(=O)c1cc(C(=O)c2ccc(Cl)cc2)n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12	ZINC000015227687	555887535	/nfs/dbraw/zinc/88/75/35/555887535.db2.gz	SRHWLKZRJJAXEC-UHFFFAOYSA-N	0	0	462.889	5.499	10	5		JKBERN
Brc1cccc(Br)c1-c1nc2c([nH]1)c1ccccc1c1ccccc21	ZINC000029136264	563098192	/nfs/dbraw/zinc/09/81/92/563098192.db2.gz	LSWQZCHGFUVGHM-UHFFFAOYSA-N	0	0	452.149	7.061	10	5		JKBERN
Cc1ccc(S(=O)(=O)Cc2nc3ccc([N+](=O)[O-])cc3c(Nc3cccc(Cl)c3)n2)cc1	ZINC000045299313	563185307	/nfs/dbraw/zinc/18/53/07/563185307.db2.gz	UXCBVGASSCTYIU-UHFFFAOYSA-N	0	0	468.922	5.217	10	5		JKBERN
C[C@@H](NC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1N1CCCC1)c1ccccc1	ZINC000035709008	569707665	/nfs/dbraw/zinc/70/76/65/569707665.db2.gz	RPDYOTYJPGGFAV-QGZVFWFLSA-N	0	0	492.963	5.592	10	5		JKBERN
Cc1ccc(-n2c(CNC(=O)Nc3ccc([N+](=O)[O-])cc3)nnc2SCc2ccccc2C)cc1	ZINC000035709945	569707731	/nfs/dbraw/zinc/70/77/31/569707731.db2.gz	UGTPLWRXFHPIID-UHFFFAOYSA-N	0	0	488.573	5.406	10	5		JKBERN
Cc1cccc(N2CCN(C(=O)c3ccc(SCc4cc(F)ccc4F)c([N+](=O)[O-])c3)C[C@@H]2C)c1	ZINC000020663991	195197402	/nfs/dbraw/zinc/19/74/02/195197402.db2.gz	UQWRXDDNUOGMSB-SFHVURJKSA-N	0	0	497.567	5.825	10	5		JKBERN
COC(=O)c1c2ccc3c4ccccc4ccc3n2c(C(=O)c2cccc3ccccc32)c1C(=O)OC	ZINC000015226551	555887296	/nfs/dbraw/zinc/88/72/96/555887296.db2.gz	LPVBYXZQFXAAJA-UHFFFAOYSA-N	0	0	487.511	6.203	10	5		JKBERN
COc1cccc(C(=O)c2cc(C(=O)c3ccccc3)c3ccc4c5ccccc5ccc4n23)c1	ZINC000015227704	555887591	/nfs/dbraw/zinc/88/75/91/555887591.db2.gz	HVKUVGNMJFBYNX-UHFFFAOYSA-N	0	0	455.513	6.716	10	5		JKBERN
COc1oc([C@H]2C/C(=C/C(C)=C/C(C)=C/C(C)=C/c3ccc([N+](=O)[O-])cc3)CO2)c(C)c(=O)c1C	ZINC000005437262	562934033	/nfs/dbraw/zinc/93/40/33/562934033.db2.gz	IZICQJAGBLBAMJ-QDYRYYKCSA-N	0	0	477.557	6.557	10	5	in-vitro	JKBERN
COc1cc(/C=C2\SC(=O)N(Cc3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCc1ccccc1	ZINC000033337804	563110524	/nfs/dbraw/zinc/11/05/24/563110524.db2.gz	LWDKTDNZYPYJFO-UCQKPKSFSA-N	0	0	476.510	5.419	10	5		JKBERN
O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCC[C@H]1c1nc2cc(-c3ccc(F)c(F)c3)ccc2o1	ZINC000034908661	569671155	/nfs/dbraw/zinc/67/11/55/569671155.db2.gz	ZFABCJIFTDEGDY-NRFANRHFSA-N	0	0	464.428	6.050	10	5		JKBERN
O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCC[C@@H]1c1nc2cc(-c3ccc(F)c(F)c3)ccc2o1	ZINC000034908660	569671201	/nfs/dbraw/zinc/67/12/01/569671201.db2.gz	ZFABCJIFTDEGDY-OAQYLSRUSA-N	0	0	464.428	6.050	10	5		JKBERN
C[C@H](NC(=O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1N1CCCC1)c1ccccc1	ZINC000035709005	569707735	/nfs/dbraw/zinc/70/77/35/569707735.db2.gz	RPDYOTYJPGGFAV-KRWDZBQOSA-N	0	0	492.963	5.592	10	5		JKBERN
O=C(Nc1cc2nc3ccccc3nc2cc1NC(=O)c1cccc(Cl)c1)c1cccc(Cl)c1	ZINC000048524482	569846185	/nfs/dbraw/zinc/84/61/85/569846185.db2.gz	DFRHTLSSPVMZDF-UHFFFAOYSA-N	0	0	487.346	6.594	10	5		JKBERN
COc1cc(COC(=O)/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)c([N+](=O)[O-])cc1OC	ZINC000095908997	129927191	/nfs/dbraw/zinc/92/71/91/129927191.db2.gz	JJWJSGSQUHALBL-KMUUSORHSA-N	0	0	495.616	7.187	10	5		JKBERN
COC(=O)c1c2ccc3c4ccccc4ccc3n2c(C(=O)c2ccc(F)cc2)c1C(=O)OC	ZINC000001098884	553907268	/nfs/dbraw/zinc/90/72/68/553907268.db2.gz	RUZHJDARVKHANC-UHFFFAOYSA-N	0	0	455.441	5.189	10	5		JKBERN
CC(=O)Oc1ccc(-c2ccc(F)cc2F)cc1C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1	ZINC000043022797	563165119	/nfs/dbraw/zinc/16/51/19/563165119.db2.gz	FCEINFXPMOXZFS-UHFFFAOYSA-N	0	0	480.345	5.736	10	5		JKBERN
COc1ccc(C)cc1NC(=O)Nc1ccccc1Sc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000048520889	569846057	/nfs/dbraw/zinc/84/60/57/569846057.db2.gz	ALFIPAORXUVDCI-UHFFFAOYSA-N	0	0	454.464	5.615	10	5		JKBERN
CCCCCCC(=O)N[C@@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl	ZINC000048532972	569846184	/nfs/dbraw/zinc/84/61/84/569846184.db2.gz	QAGPJSVBMAVWAZ-AWEZNQCLSA-N	0	0	490.240	5.318	10	5		JKBERN
Cc1c2cc(O)ccc2n(Cc2ccc(OCC[N+]3([O-])CCCCCC3)cc2)c1-c1ccc(O)cc1	ZINC000575625584	717184133	/nfs/dbraw/zinc/18/41/33/717184133.db2.gz	XJPYBTJNZFXHNI-UHFFFAOYSA-O	0	0	487.620	6.235	10	5		JKBERN
O=C(CN1C(=O)S/C(=C\c2c3ccccc3cc3ccccc32)C1=O)Nc1ccc2c(c1)OCO2	ZINC000001101104	194024302	/nfs/dbraw/zinc/02/43/02/194024302.db2.gz	KWNZGFJULOTEBL-CFRMEGHHSA-N	0	0	482.517	5.397	10	5		JKBERN
O=C(Oc1c2cccc3c4c(n(c32)c(=O)c1-c1ccccc1)CCCC4)c1ccc([N+](=O)[O-])cc1	ZINC000003139052	194230866	/nfs/dbraw/zinc/23/08/66/194230866.db2.gz	VURFFVOWGFPRJF-UHFFFAOYSA-N	0	0	464.477	5.564	10	5		JKBERN
O=C(COc1ccc([N+](=O)[O-])cc1)N1N=C2/C(=C\c3cccs3)CCC[C@H]2[C@H]1c1cccs1	ZINC000033670938	526967554	/nfs/dbraw/zinc/96/75/54/526967554.db2.gz	SWTNRWVKVVHCTI-QCHRPKCSSA-N	0	0	479.583	5.920	10	5		JKBERN
O=C(c1c2ccc(O)cc2sc1-c1ccc(O)cc1)c1ccc(OCC[N+]2([O-])CCCCC2)cc1	ZINC000000602228	553711316	/nfs/dbraw/zinc/71/13/16/553711316.db2.gz	KNADIZJVEMEXLS-UHFFFAOYSA-N	0	0	489.593	6.088	10	5	in-vitro	JKBERN
COC(=O)c1c2ccc3c4ccccc4ccc3n2c(C(=O)c2ccc(OC)c(OC)c2)c1C(=O)OC	ZINC000001098885	553907305	/nfs/dbraw/zinc/90/73/05/553907305.db2.gz	GUGDDGKTKCAXBE-UHFFFAOYSA-N	0	0	497.503	5.067	10	5		JKBERN
O=C(Nc1ccc(OCc2ccc(Cl)c(Cl)c2)cc1[N+](=O)[O-])c1ccccc1Br	ZINC000020494743	555791789	/nfs/dbraw/zinc/79/17/89/555791789.db2.gz	HJMWCAPJEVYXQU-UHFFFAOYSA-N	0	0	496.144	6.495	10	5		JKBERN
O=C(COc1ccccc1)N(Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1)c1ccc2ccccc2c1	ZINC000020523445	555792342	/nfs/dbraw/zinc/79/23/42/555792342.db2.gz	FLTUAUXBGSVVMN-UHFFFAOYSA-N	0	0	478.504	6.620	10	5		JKBERN
O=C(c1cc(C(=O)c2cccc3ccccc32)n2c1ccc1c3ccccc3ccc12)c1ccccc1	ZINC000015227705	555887548	/nfs/dbraw/zinc/88/75/48/555887548.db2.gz	YPYMPMFNNIWSQS-UHFFFAOYSA-N	0	0	475.547	7.861	10	5		JKBERN
O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1ccc(Br)cc1OC(F)(F)F	ZINC000027532212	556292755	/nfs/dbraw/zinc/29/27/55/556292755.db2.gz	IYSROCHKFQTPNT-UHFFFAOYSA-N	0	0	491.263	5.455	10	5		JKBERN
COc1cc(O)c(-c2c(O)cc(OC)c3c2CCc2cc(O)ccc2-3)c2ccc3cc(O)ccc3c12	ZINC000001531701	562920515	/nfs/dbraw/zinc/92/05/15/562920515.db2.gz	LCCDZCVHGDFKNQ-UHFFFAOYSA-N	0	0	480.516	6.265	10	5	biogenic,in-vitro	JKBERN
COc1oc([C@@H]2C/C(=C/C(C)=C/C(C)=C/C(C)=C/c3ccc([N+](=O)[O-])cc3)CO2)c(C)c(=O)c1C	ZINC000005437261	562934032	/nfs/dbraw/zinc/93/40/32/562934032.db2.gz	IZICQJAGBLBAMJ-CRBNWRJMSA-N	0	0	477.557	6.557	10	5	in-vitro	JKBERN
CC(C)N(CC(=O)N(Cc1cccs1)Cc1ccc(F)cc1)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1	ZINC000035191149	569677950	/nfs/dbraw/zinc/67/79/50/569677950.db2.gz	ATNNYJYMXFSWKD-NTEUORMPSA-N	0	0	495.576	5.275	10	5		JKBERN
O=C(c1cc(C(=O)c2ccccc2)n2ccc(Cc3ccc([N+](=O)[O-])cc3)cc12)c1ccccc1	ZINC000048523564	569846019	/nfs/dbraw/zinc/84/60/19/569846019.db2.gz	BGHPGGKBJSMLGW-UHFFFAOYSA-N	0	0	460.489	5.900	10	5		JKBERN
CCCCCCC(=O)N[C@H](NC(=S)Nc1ccc([N+](=O)[O-])cc1Cl)C(Cl)(Cl)Cl	ZINC000048532970	569846187	/nfs/dbraw/zinc/84/61/87/569846187.db2.gz	QAGPJSVBMAVWAZ-CQSZACIVSA-N	0	0	490.240	5.318	10	5		JKBERN
CN(C)C(=O)C(CC[N@@+]1([O-])CC[C@](O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	ZINC000261506627	717179598	/nfs/dbraw/zinc/17/95/98/717179598.db2.gz	KXVSBTJVTUVNPM-UKPNQBOSSA-N	0	0	493.047	5.101	10	5		JKBERN
COc1cc2oc3c(C)c(=O)cc4oc(-c5ccccc5)cc(c43)c2c2c1CC[C@@H](c1ccccc1)O2	ZINC000004098302	291590981	/nfs/dbraw/zinc/59/09/81/291590981.db2.gz	FWKBXSPDFCAHFN-DEOSSOPVSA-N	0	0	488.539	7.743	10	5	biogenic,in-vitro	JKBERN
Cc1ccccc1OCC(=O)Nc1cc(Sc2nc3ccccc3s2)cc([N+](=O)[O-])c1	ZINC000001028756	194005542	/nfs/dbraw/zinc/00/55/42/194005542.db2.gz	JDNKSTITEVMGDQ-UHFFFAOYSA-N	0	0	451.529	5.682	10	5		JKBERN
O=[N+]([O-])/C=C/c1cc(OCc2ccccc2)c(OCc2ccccc2)cc1OCc1ccccc1	ZINC000002576246	554237018	/nfs/dbraw/zinc/23/70/18/554237018.db2.gz	YDIDJVWOJVQFTL-WUKNDPDISA-N	0	0	467.521	6.671	10	5		JKBERN
Ic1ccc2c(c1)c1nc(-c3c[nH]c4ccccc34)[nH]c1c1ccccc12	ZINC000008397189	554572167	/nfs/dbraw/zinc/57/21/67/554572167.db2.gz	RBOPXILEIJZBOS-UHFFFAOYSA-N	0	0	459.290	6.622	10	5		JKBERN
O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc(Oc2ccc(C(=O)Nc3ccccc3[N+](=O)[O-])cc2)cc1	ZINC000020508129	555791968	/nfs/dbraw/zinc/79/19/68/555791968.db2.gz	XYSDISBUJFTVBE-UHFFFAOYSA-N	0	0	498.451	5.800	10	5		JKBERN
Cc1ccc2c(c1)[C@](C)(c1ccc(Cl)cc1)CC(C)(C)N2C(=O)/C=C/c1ccc([N+](=O)[O-])cc1	ZINC000059416159	569602766	/nfs/dbraw/zinc/60/27/66/569602766.db2.gz	TUWKHHFDVRGURA-BVQNFMSVSA-N	0	0	474.988	7.091	10	5		JKBERN
Brc1c2ccccc2c(-c2ccc(-c3ccc4ccccc4c3)cc2)c2ccccc12	ZINC000059786693	569607673	/nfs/dbraw/zinc/60/76/73/569607673.db2.gz	PIGVQJMWWHSAEZ-UHFFFAOYSA-N	0	0	459.386	9.243	10	5		JKBERN
CN(C)C(=O)C(CC[N+]1([O-])CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1	ZINC000000537930	193858219	/nfs/dbraw/zinc/85/82/19/193858219.db2.gz	KXVSBTJVTUVNPM-UHFFFAOYSA-N	0	0	493.047	5.101	10	5	in-man	JKBERN
C[C@@H]1Cc2cc(COc3ccc(NC(=O)c4ccccc4Br)c([N+](=O)[O-])c3)ccc2O1	ZINC000020572558	555824241	/nfs/dbraw/zinc/82/42/41/555824241.db2.gz	SJFXGBBDJPCAAX-CQSZACIVSA-N	0	0	483.318	5.512	10	5		JKBERN
COc1ccccc1/N=c1\oc2ccc([N+](=O)[O-])cc2cc1-c1nc(-c2ccccc2)cs1	ZINC000027520849	556283538	/nfs/dbraw/zinc/28/35/38/556283538.db2.gz	YDMYFOMAUUFIDF-LCUIJRPUSA-N	0	0	455.495	6.373	10	5		JKBERN
CC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1	ZINC000038605464	563135221	/nfs/dbraw/zinc/13/52/21/563135221.db2.gz	NDHDBYBYUGLUJG-JOCHJYFZSA-N	0	0	475.029	7.420	10	5		JKBERN
Cc1ccc(C(=O)N(c2ccc(F)cc2)C2CC[NH+](Cc3ccc([O-])c([N+](=O)[O-])c3)CC2)cc1	ZINC000034683569	569644530	/nfs/dbraw/zinc/64/45/30/569644530.db2.gz	VBFFINUOUJKIFG-UHFFFAOYSA-N	0	0	463.509	5.059	10	5		JKBERN
Brc1c2ccccc2c(-c2ccc(-c3cccc4ccccc43)cc2)c2ccccc12	ZINC000118440674	569862813	/nfs/dbraw/zinc/86/28/13/569862813.db2.gz	AEIPFESDNDUXNK-UHFFFAOYSA-N	0	0	459.386	9.243	10	5		JKBERN
CCCCCc1cc(O)c2c(ccc3c(O)c4c(cc32)C(C)(C)c2cc(O)cc(O)c2C4=O)c1	ZINC000001538311	194127603	/nfs/dbraw/zinc/12/76/03/194127603.db2.gz	QUNHGOCXEGJZAT-UHFFFAOYSA-N	0	0	456.538	6.418	10	5	in-vitro	JKBERN
O=[N+]([O-])c1ccc(Oc2ccc3sc4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4c3c2)cc1	ZINC000003012432	194206124	/nfs/dbraw/zinc/20/61/24/194206124.db2.gz	CZFKFCDPQOSJBK-UHFFFAOYSA-N	0	0	458.451	7.456	10	5		JKBERN
O=C(Cn1c2ccccc2c(=O)c2ccccc21)Nc1cc(Oc2ccc(F)cc2)cc([N+](=O)[O-])c1	ZINC000027532295	556292731	/nfs/dbraw/zinc/29/27/31/556292731.db2.gz	DCUXPZZCHWXSRZ-UHFFFAOYSA-N	0	0	483.455	5.633	10	5		JKBERN
COc1cc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n(-c3cccc([N+](=O)[O-])c3)n2)ccc1O	ZINC000029123107	563094163	/nfs/dbraw/zinc/09/41/63/563094163.db2.gz	CPOCVIRWKYNKLB-JMQWPVDRSA-N	0	0	485.496	5.550	10	5		JKBERN
Cc1ccc2c(c1)[C@@](C)(c1ccc(Cl)cc1)CC(C)(C)N2C(=O)/C=C/c1ccc([N+](=O)[O-])cc1	ZINC000059416157	569602819	/nfs/dbraw/zinc/60/28/19/569602819.db2.gz	TUWKHHFDVRGURA-TYRRTCONSA-N	0	0	474.988	7.091	10	5		JKBERN
O=C(c1cccc([N+](=O)[O-])c1)N(CCc1nc(-c2cccc(Cl)c2)no1)CCc1ccccc1	ZINC000037380897	569785058	/nfs/dbraw/zinc/78/50/58/569785058.db2.gz	OTRXUDTZXBBOSU-UHFFFAOYSA-N	0	0	476.920	5.226	10	5		JKBERN