smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)Nc1ccc(O)c(C(=O)NCc2n[nH]c(=O)[nH]2)c1	ZINC000748418396	583119831	/nfs/dbraw/zinc/11/98/31/583119831.db2.gz	KOWUXFZRNXRSFM-UHFFFAOYSA-N	0	2	327.322	-0.483	20	10		EBCDLN
O=C(Cn1[nH]cc2c(=O)ncnc1-2)OCC(=O)c1ccc(O)c(O)c1	ZINC000783553598	583479733	/nfs/dbraw/zinc/47/97/33/583479733.db2.gz	CTRMRUFOYZQCHB-UHFFFAOYSA-N	0	2	344.283	-0.092	20	10		EBCDLN
C[C@@H]1c2ncc(CC(N)=O)n2CCN1C(=O)c1cc(O)[nH]c(=O)c1	ZINC001270176066	815708759	/nfs/dbraw/zinc/70/87/59/815708759.db2.gz	MYBZKUWZNDDFSS-MRVPVSSYSA-N	0	2	331.332	-0.066	20	10		EBCDLN
O=C(NCCO)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21	ZINC001185541581	833361185	/nfs/dbraw/zinc/36/11/85/833361185.db2.gz	KUQZFNVDQURDGN-RXMQYKEDSA-N	0	2	335.268	-0.312	20	10		EBCDLN
COc1cc(C(=O)NC2CN(Cc3n[nH]c(=O)[nH]3)C2)cc(OC)n1	ZINC001030612607	730613422	/nfs/dbraw/zinc/61/34/22/730613422.db2.gz	VSMOBDPTCOENNT-UHFFFAOYSA-N	0	2	334.336	-0.463	20	10		EBCDLN
O=C(c1cc(O)[nH]c(=O)c1)N1C[C@@H]2COC[C@H](C1)N2Cc1cn[nH]c1	ZINC001269917124	815636310	/nfs/dbraw/zinc/63/63/10/815636310.db2.gz	FESBPXGJOHTWNY-BETUJISGSA-N	0	2	345.359	-0.059	20	10		EBCDLN
O=C(NCC1COC1)[C@@]12C[C@@H]1CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001270175703	815708824	/nfs/dbraw/zinc/70/88/24/815708824.db2.gz	HWHYMYYJBCHSHS-BDJLRTHQSA-N	0	2	333.344	-0.283	20	10		EBCDLN
Cn1ncnc1C(=O)N1CCC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001269913154	815636232	/nfs/dbraw/zinc/63/62/32/815636232.db2.gz	NPDRMBHMLTZVDV-UHFFFAOYSA-N	0	2	344.331	-0.638	20	10		EBCDLN
CN(C)C(=O)CNC(=O)[C@@]12C[C@@H]1CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001270175998	815708875	/nfs/dbraw/zinc/70/88/75/815708875.db2.gz	KBFVWXWDVBYACJ-QLJPJBMISA-N	0	2	348.359	-0.841	20	10		EBCDLN
CN(C)C(=O)CNC(=O)C12CC(NC(=O)c3cc(O)[nH]c(=O)c3)(C1)C2	ZINC001270176337	815708713	/nfs/dbraw/zinc/70/87/13/815708713.db2.gz	QCQUIUIEPZUGJU-UHFFFAOYSA-N	0	2	348.359	-0.650	20	10		EBCDLN
CNS(=O)(=O)c1cc(NS(=O)(=O)c2ccnn2C)ccc1O	ZINC000790403912	583543807	/nfs/dbraw/zinc/54/38/07/583543807.db2.gz	BIVFKJDQTYKRJT-UHFFFAOYSA-N	0	2	346.390	-0.165	20	10		EBCDLN
O=C(c1cc(O)[nH]c(=O)c1)N1C[C@H]2CN(Cc3cn[nH]c3)C[C@@H](C1)O2	ZINC001269917729	815637205	/nfs/dbraw/zinc/63/72/05/815637205.db2.gz	NYLRPFFFNAIYFS-BETUJISGSA-N	0	2	345.359	-0.059	20	10		EBCDLN
CN(C)C(=O)CNC(=O)[C@]12C[C@H]1CCN2C(=O)c1cc(O)[nH]c(=O)c1	ZINC001270175734	815708927	/nfs/dbraw/zinc/70/89/27/815708927.db2.gz	IDCFFXSLXSIVMF-HWPZZCPQSA-N	0	2	348.359	-0.698	20	10		EBCDLN
C[C@@H]1Cc2nnc(C(N)=O)n2CCN1C(=O)c1cc(O)[nH]c(=O)c1	ZINC001270175887	815709212	/nfs/dbraw/zinc/70/92/12/815709212.db2.gz	JQQCPNJKVKKPNF-SSDOTTSWSA-N	0	2	332.320	-0.730	20	10		EBCDLN
O=C(Nc1nnco1)[C@H]1CC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001270172934	815706743	/nfs/dbraw/zinc/70/67/43/815706743.db2.gz	FDZPQUPZAJGHKE-MRVPVSSYSA-N	0	2	331.288	-0.023	20	10		EBCDLN
O=C(NC12CC(C(=O)NCC3COC3)(C1)C2)c1cc(O)[nH]c(=O)c1	ZINC001270175126	815708203	/nfs/dbraw/zinc/70/82/03/815708203.db2.gz	CDWXERIYZYSRMM-UHFFFAOYSA-N	0	2	333.344	-0.092	20	10		EBCDLN
O=C(NCC1COC1)[C@@H]1CC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001270176932	815708729	/nfs/dbraw/zinc/70/87/29/815708729.db2.gz	XWFNUBSEBLJYFX-NSHDSACASA-N	0	2	333.344	-0.283	20	10		EBCDLN
O=C(NCC1COC1)[C@@]12C[C@@H]1CCN2C(=O)c1cc(O)[nH]c(=O)c1	ZINC001270175174	815708107	/nfs/dbraw/zinc/70/81/07/815708107.db2.gz	DCQZGAQPMPABPH-MEDUHNTESA-N	0	2	333.344	-0.140	20	10		EBCDLN
O=C([C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CC(=O)C1	ZINC001185547913	833361169	/nfs/dbraw/zinc/36/11/69/833361169.db2.gz	NPPBWJAVPICGNU-LURJTMIESA-N	0	2	345.263	-0.009	20	10		EBCDLN
Cn1nnnc1NC(=O)C12CC(NC(=O)c3cc(O)[nH]c(=O)c3)(C1)C2	ZINC001270173093	815706713	/nfs/dbraw/zinc/70/67/13/815706713.db2.gz	MBDISKKUHKENMN-UHFFFAOYSA-N	0	2	345.319	-0.693	20	10		EBCDLN
O=C(C1=NO[C@@H]2CN(C(=O)c3cc(O)[nH]c(=O)c3)C[C@H]12)N1CC=CC1	ZINC001270176657	815709137	/nfs/dbraw/zinc/70/91/37/815709137.db2.gz	USAWNTUMFMZHMF-WDEREUQCSA-N	0	2	344.327	-0.282	20	10		EBCDLN
COc1cc(C(=O)N[C@@H]2CCN(Cc3n[nH]c(=O)[nH]3)C2)cc(OC)n1	ZINC001015100594	728078409	/nfs/dbraw/zinc/07/84/09/728078409.db2.gz	CCFUGDZTHPDIDO-SNVBAGLBSA-N	0	2	348.363	-0.073	20	10		EBCDLN
Cn1ncnc1C(=O)N1CC2(C1)CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001269912607	815636270	/nfs/dbraw/zinc/63/62/70/815636270.db2.gz	CFZPESAXWPUAMY-UHFFFAOYSA-N	0	2	344.331	-0.781	20	10		EBCDLN
O=C([O-])c1ccc(C[NH+]2CC3(C2)CN(C2COC2)C(=O)CO3)c(O)c1	ZINC001273706183	816735013	/nfs/dbraw/zinc/73/50/13/816735013.db2.gz	CWTKVTQBTJGFJG-UHFFFAOYSA-N	0	2	348.355	-0.098	20	10		EBCDLN
CN(C)C(=O)CNC(=O)[C@@]12C[C@@H]1CCN2C(=O)c1cc(O)[nH]c(=O)c1	ZINC001270175736	815709204	/nfs/dbraw/zinc/70/92/04/815709204.db2.gz	IDCFFXSLXSIVMF-MGPLVRAMSA-N	0	2	348.359	-0.698	20	10		EBCDLN
O=C(NCCO)[C@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21	ZINC001185541582	833361083	/nfs/dbraw/zinc/36/10/83/833361083.db2.gz	KUQZFNVDQURDGN-YFKPBYRVSA-N	0	2	335.268	-0.312	20	10		EBCDLN
O=C(c1cc(O)[nH]c(=O)c1)N1C[C@@H]2[C@H](C1)OCCN2Cc1cn[nH]c1	ZINC001269917877	815637034	/nfs/dbraw/zinc/63/70/34/815637034.db2.gz	PVWIKCFOJVDOKM-OLZOCXBDSA-N	0	2	345.359	-0.059	20	10		EBCDLN
Cn1nnnc1NC(=O)[C@H]1CC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001270173138	815706832	/nfs/dbraw/zinc/70/68/32/815706832.db2.gz	NUXCIRZSNNXLON-MRVPVSSYSA-N	0	2	345.319	-0.883	20	10		EBCDLN
CC(=O)[C@@H](C)N1CC2(CN(C(=O)c3cc(O)[nH]c(=O)c3)C2)OCC1=O	ZINC001269381076	814669486	/nfs/dbraw/zinc/66/94/86/814669486.db2.gz	FDVJAMDRAGNLJF-SECBINFHSA-N	0	2	349.343	-0.476	20	10		EBCDLN
CNS(=O)(=O)c1cc(NS(=O)(=O)c2cnn(C)c2)ccc1O	ZINC000790404521	583543774	/nfs/dbraw/zinc/54/37/74/583543774.db2.gz	DWPXBNYORAALGS-UHFFFAOYSA-N	0	2	346.390	-0.165	20	10		EBCDLN
Cc1nc(=NC(=O)c2cc(NS(C)(=O)=O)ccc2O)n(C)[nH]1	ZINC000857177982	584274974	/nfs/dbraw/zinc/27/49/74/584274974.db2.gz	YYPYGZKEHLTBNL-UHFFFAOYSA-N	0	2	325.350	-0.125	20	10		EBCDLN
COc1cc(C(=O)N[C@H]2CCN(Cc3n[nH]c(=O)[nH]3)C2)cc(OC)n1	ZINC001015100588	728078046	/nfs/dbraw/zinc/07/80/46/728078046.db2.gz	CCFUGDZTHPDIDO-JTQLQIEISA-N	0	2	348.363	-0.073	20	10		EBCDLN
O=C(c1cc(O)[nH]c(=O)c1)N1CC[C@@]2(CCN(C3COC3)C2=O)C1	ZINC001269381035	814669011	/nfs/dbraw/zinc/66/90/11/814669011.db2.gz	COOUJHCMUKOXPS-MRXNPFEDSA-N	0	2	333.344	-0.044	20	10		EBCDLN
CNS(=O)(=O)c1cc(NS(=O)(=O)c2cn[nH]c2)ccc1O	ZINC000790407464	583543913	/nfs/dbraw/zinc/54/39/13/583543913.db2.gz	MIDWFRBUURBFIB-UHFFFAOYSA-N	0	2	332.363	-0.176	20	10		EBCDLN
CCONC(=O)CNC(=O)c1cc(NS(C)(=O)=O)ccc1O	ZINC000846493547	584126739	/nfs/dbraw/zinc/12/67/39/584126739.db2.gz	ATUMBZQRTOHLIL-UHFFFAOYSA-N	0	2	331.350	-0.439	20	10		EBCDLN
O=C(Nc1nnco1)[C@@H]1CC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001270172935	815706990	/nfs/dbraw/zinc/70/69/90/815706990.db2.gz	FDZPQUPZAJGHKE-QMMMGPOBSA-N	0	2	331.288	-0.023	20	10		EBCDLN
O=C(c1cc(O)[nH]c(=O)c1)N1CC2(C1)CN(CC(F)F)C(=O)CO2	ZINC001269381588	814670117	/nfs/dbraw/zinc/67/01/17/814670117.db2.gz	PMXQACYJLSCTKE-UHFFFAOYSA-N	0	2	343.286	-0.189	20	10		EBCDLN
CC(=O)[C@H](C)N1CC2(CN(C(=O)c3cc(O)[nH]c(=O)c3)C2)OCC1=O	ZINC001269381077	814669536	/nfs/dbraw/zinc/66/95/36/814669536.db2.gz	FDVJAMDRAGNLJF-VIFPVBQESA-N	0	2	349.343	-0.476	20	10		EBCDLN
C[C@H]1Cc2nnc(C(N)=O)n2CCN1C(=O)c1cc(O)[nH]c(=O)c1	ZINC001270175888	815709287	/nfs/dbraw/zinc/70/92/87/815709287.db2.gz	JQQCPNJKVKKPNF-ZETCQYMHSA-N	0	2	332.320	-0.730	20	10		EBCDLN
O=C([O-])c1ccc(O)c(C[NH+]2CC3(C2)CN(C2COC2)C(=O)CO3)c1	ZINC001273745735	816748618	/nfs/dbraw/zinc/74/86/18/816748618.db2.gz	HKGUIHDALUHRQE-UHFFFAOYSA-N	0	2	348.355	-0.098	20	10		EBCDLN
O=C(c1cc(O)[nH]c(=O)c1)N1CC[C@]2(C1)CN(C1COC1)C(=O)CO2	ZINC001269381109	814669519	/nfs/dbraw/zinc/66/95/19/814669519.db2.gz	GHHLRNRNAODAGI-INIZCTEOSA-N	0	2	349.343	-0.665	20	10		EBCDLN
O=C(c1cc(O)[nH]c(=O)c1)N1CC2(C1)COCC(=O)N2CC(F)F	ZINC001269381467	814670434	/nfs/dbraw/zinc/67/04/34/814670434.db2.gz	NHNQRDUVXVENGQ-UHFFFAOYSA-N	0	2	343.286	-0.189	20	10		EBCDLN
O=C(c1cc(O)[nH]c(=O)c1)N1C[C@@H]2OCCN(Cc3cn[nH]c3)[C@H]2C1	ZINC001269917878	815636745	/nfs/dbraw/zinc/63/67/45/815636745.db2.gz	PVWIKCFOJVDOKM-STQMWFEESA-N	0	2	345.359	-0.059	20	10		EBCDLN
O=C(NCC1COC1)[C@]12C[C@H]1CCN2C(=O)c1cc(O)[nH]c(=O)c1	ZINC001270175173	815708342	/nfs/dbraw/zinc/70/83/42/815708342.db2.gz	DCQZGAQPMPABPH-BZNIZROVSA-N	0	2	333.344	-0.140	20	10		EBCDLN
CN(C)C(=O)CNC(=O)[C@H]1CC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001270176899	815709231	/nfs/dbraw/zinc/70/92/31/815709231.db2.gz	XKOORHPTPBWNTM-SNVBAGLBSA-N	0	2	348.359	-0.841	20	10		EBCDLN
O=C(c1cc(O)[nH]c(=O)c1)N1CC[C@@]2(C1)CN(C1COC1)C(=O)CO2	ZINC001269381110	814669340	/nfs/dbraw/zinc/66/93/40/814669340.db2.gz	GHHLRNRNAODAGI-MRXNPFEDSA-N	0	2	349.343	-0.665	20	10		EBCDLN
CS(=O)(=O)Nc1ccc(O)c(C(=O)OCc2n[nH]c(=O)[nH]2)c1	ZINC000774927248	583392804	/nfs/dbraw/zinc/39/28/04/583392804.db2.gz	UWDNXRYJVCFOPV-UHFFFAOYSA-N	0	2	328.306	-0.056	20	10		EBCDLN
O=C([C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21)N1CC(=O)C1	ZINC001185547914	833360919	/nfs/dbraw/zinc/36/09/19/833360919.db2.gz	NPPBWJAVPICGNU-ZCFIWIBFSA-N	0	2	345.263	-0.009	20	10		EBCDLN
Cn1ncnc1C(=O)N1C[C@H]2C[C@@H](C1)N2C(=O)c1cc(O)[nH]c(=O)c1	ZINC001269914189	815635856	/nfs/dbraw/zinc/63/58/56/815635856.db2.gz	YDZITXRUTMIISF-AOOOYVTPSA-N	0	2	344.331	-0.640	20	10		EBCDLN
Cn1nnnc1NC(=O)[C@@]12C[C@@H]1CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001270172931	815706652	/nfs/dbraw/zinc/70/66/52/815706652.db2.gz	FDCQBZAOXTWOTF-XLKFXECMSA-N	0	2	345.319	-0.883	20	10		EBCDLN
CN(C)C(=O)C[N@@H+]1C[C@H]2C[C@@H](C1)N(C(=O)c1cc([O-])[nH]c(=O)c1)C2	ZINC001269917933	815636635	/nfs/dbraw/zinc/63/66/35/815636635.db2.gz	RNHISMZDQBWLAP-PWSUYJOCSA-N	0	2	334.376	-0.273	20	10		EBCDLN
CN(C)C(=O)C[N@H+]1C[C@H]2C[C@@H](C1)N(C(=O)c1cc([O-])[nH]c(=O)c1)C2	ZINC001269917933	815636638	/nfs/dbraw/zinc/63/66/38/815636638.db2.gz	RNHISMZDQBWLAP-PWSUYJOCSA-N	0	2	334.376	-0.273	20	10		EBCDLN
Cn1nnnc1NC(=O)[C@@H]1CC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001270173139	815706723	/nfs/dbraw/zinc/70/67/23/815706723.db2.gz	NUXCIRZSNNXLON-QMMMGPOBSA-N	0	2	345.319	-0.883	20	10		EBCDLN
CC(=O)[C@@H](C)N1C(=O)COCC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001269381103	814669239	/nfs/dbraw/zinc/66/92/39/814669239.db2.gz	FZZVZJXHKYIREJ-SECBINFHSA-N	0	2	349.343	-0.476	20	10		EBCDLN
CC(=O)[C@H](C)N1C(=O)COCC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001269381104	814669700	/nfs/dbraw/zinc/66/97/00/814669700.db2.gz	FZZVZJXHKYIREJ-VIFPVBQESA-N	0	2	349.343	-0.476	20	10		EBCDLN
O=C(Cn1[nH]cc2c(=O)ncnc1-2)NCCc1ccc(O)c(O)c1	ZINC000762261374	583245782	/nfs/dbraw/zinc/24/57/82/583245782.db2.gz	KIKAQOGWENMFJA-UHFFFAOYSA-N	0	2	329.316	-0.159	20	10		EBCDLN
CN(C)C(=O)CNC(=O)[C@@H]1CC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001270176898	815708841	/nfs/dbraw/zinc/70/88/41/815708841.db2.gz	XKOORHPTPBWNTM-JTQLQIEISA-N	0	2	348.359	-0.841	20	10		EBCDLN
O=C(c1cc(O)[nH]c(=O)c1)N1CC[C@]2(CCN(C3COC3)C2=O)C1	ZINC001269381034	814669225	/nfs/dbraw/zinc/66/92/25/814669225.db2.gz	COOUJHCMUKOXPS-INIZCTEOSA-N	0	2	333.344	-0.044	20	10		EBCDLN
O=C(NCC1COC1)[C@H]1CC12CN(C(=O)c1cc(O)[nH]c(=O)c1)C2	ZINC001270176931	815708591	/nfs/dbraw/zinc/70/85/91/815708591.db2.gz	XWFNUBSEBLJYFX-LLVKDONJSA-N	0	2	333.344	-0.283	20	10		EBCDLN
C[C@H]1c2ncc(CC(N)=O)n2CCN1C(=O)c1cc(O)[nH]c(=O)c1	ZINC001270176067	815709294	/nfs/dbraw/zinc/70/92/94/815709294.db2.gz	MYBZKUWZNDDFSS-QMMMGPOBSA-N	0	2	331.332	-0.066	20	10		EBCDLN
CN(Cc1ccccc1O)c1c(-c2nn[nH]n2)c(=O)n(C)c(=O)n1C	ZINC000825981512	583872688	/nfs/dbraw/zinc/87/26/88/583872688.db2.gz	UGVOOTMILXRAIW-UHFFFAOYSA-N	0	2	343.347	-0.394	20	10		EBCDLN
CN(C)S(=O)(=O)N1CC2(CN(C(=O)c3cc(O)[nH]c(=O)c3)C2)C1	ZINC001269917716	815636844	/nfs/dbraw/zinc/63/68/44/815636844.db2.gz	NJYXBDRGRLQUJH-UHFFFAOYSA-N	0	2	342.377	-0.943	20	10		EBCDLN
NC(=O)CNC(=O)[C@@H]1CC(=O)c2oc(=O)c3cc(O)c(O)c(O)c3c21	ZINC001185540541	833360962	/nfs/dbraw/zinc/36/09/62/833360962.db2.gz	ATYXHKALQXBGAY-SCSAIBSYSA-N	0	2	348.267	-0.819	20	10		EBCDLN
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