smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)nn1	ZINC000408532667	557315003	/nfs/dbraw/zinc/31/50/03/557315003.db2.gz	ISWPEUJECHITIE-LLVKDONJSA-N	0	2	407.308	2.106	40	30		HEEBLN
COc1ccc(/N=C2\S[C@@H](CC(N)=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1	ZINC000020247997	558351590	/nfs/dbraw/zinc/35/15/90/558351590.db2.gz	HVZISXVCMOMWSH-WXVFVKJXSA-N	0	2	413.455	2.431	40	30		HEEBLN
CCSc1[nH]c(N=C(NC(=O)c2ccccc2)SC)c(C(N)=O)c1C(N)=O	ZINC000018029176	558829751	/nfs/dbraw/zinc/82/97/51/558829751.db2.gz	KKTSOAWLLLTNNU-UHFFFAOYSA-N	0	2	405.505	2.105	40	30		HEEBLN
CC(C)OCCNC(=O)c1csc(Nc2nccc([C@H]3CCCN3CC#N)n2)n1	ZINC000585294075	559126928	/nfs/dbraw/zinc/12/69/28/559126928.db2.gz	NMTZDTXKHXCYPL-MRXNPFEDSA-N	0	2	415.523	2.492	40	30		HEEBLN
C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)s1	ZINC000224631105	559248943	/nfs/dbraw/zinc/24/89/43/559248943.db2.gz	MEBRXLBDIHDZSB-UHFFFAOYSA-N	0	2	420.567	2.453	40	30		HEEBLN
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccccn1	ZINC000408538040	557343488	/nfs/dbraw/zinc/34/34/88/557343488.db2.gz	YPFCEIITXGVBHE-SAGYFLTASA-N	0	2	401.220	2.314	40	30		HEEBLN
CCOC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)c1	ZINC000408535966	557326303	/nfs/dbraw/zinc/32/63/03/557326303.db2.gz	PHFXXJYCRFWVHH-HNNXBMFYSA-N	0	2	409.398	2.473	40	30		HEEBLN
C#CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OC	ZINC000408565185	557463238	/nfs/dbraw/zinc/46/32/38/557463238.db2.gz	ISGWHXLTHBTSKN-LVWPNOBMSA-N	0	2	407.426	2.229	40	30		HEEBLN
N#Cc1ccc(/C=N/N=C2/NC(=O)[C@H](CC(=O)NCCc3ccccc3)S2)cc1	ZINC000007109721	568471617	/nfs/dbraw/zinc/47/16/17/568471617.db2.gz	OOKAZKFTMOXKAL-MAKCPWPFSA-N	0	2	405.483	2.229	40	30		HEEBLN
N#Cc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)NCCc3ccccc3)S2)cc1	ZINC000007109721	568471618	/nfs/dbraw/zinc/47/16/18/568471618.db2.gz	OOKAZKFTMOXKAL-MAKCPWPFSA-N	0	2	405.483	2.229	40	30		HEEBLN
N#CCN1CCC[C@@H]1c1ccnc(Nc2nc(C(=O)N3CC(F)(F)C3)cs2)n1	ZINC000585294883	559137860	/nfs/dbraw/zinc/13/78/60/559137860.db2.gz	VWNHPMHEXXLNSX-CYBMUJFWSA-N	0	2	405.434	2.428	40	30		HEEBLN
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1OCC	ZINC000005006503	568964600	/nfs/dbraw/zinc/96/46/00/568964600.db2.gz	PRUZJBBBBDOMOB-SFQUDFHCSA-N	0	2	406.394	2.469	40	30		HEEBLN
CCOC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)c1	ZINC000408535967	557326354	/nfs/dbraw/zinc/32/63/54/557326354.db2.gz	PHFXXJYCRFWVHH-OAHLLOKOSA-N	0	2	409.398	2.473	40	30		HEEBLN
CCOC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)c1	ZINC000408535723	557333601	/nfs/dbraw/zinc/33/36/01/557333601.db2.gz	OOOZQJONJHYZLK-QGZVFWFLSA-N	0	2	409.398	2.473	40	30		HEEBLN
COc1ccc(N=C2SCC(=O)N2C(=O)CN2C(=O)c3ccccc3C2=O)cc1	ZINC000005720415	557670406	/nfs/dbraw/zinc/67/04/06/557670406.db2.gz	CFCWVFUPTHXBOC-MRCUWXFGSA-N	0	2	409.423	2.081	40	30		HEEBLN
COc1cccc(N2C(=O)NC(=O)C(=CNc3cc([N+](=O)[O-])ccc3OC)C2=O)c1	ZINC000408530316	557298369	/nfs/dbraw/zinc/29/83/69/557298369.db2.gz	DYVSYKDUXNUBST-AWEZNQCLSA-N	0	2	412.358	2.214	40	30		HEEBLN
CCOC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1	ZINC000408529946	557294248	/nfs/dbraw/zinc/29/42/48/557294248.db2.gz	DKZMVBZOVUSAFG-QGZVFWFLSA-N	0	2	409.398	2.473	40	30		HEEBLN
CC(C)OCCNC(=O)c1csc(Nc2nccc([C@@H]3CCCN3CC#N)n2)n1	ZINC000585294073	559126931	/nfs/dbraw/zinc/12/69/31/559126931.db2.gz	NMTZDTXKHXCYPL-INIZCTEOSA-N	0	2	415.523	2.492	40	30		HEEBLN
COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O	ZINC000408531012	557300591	/nfs/dbraw/zinc/30/05/91/557300591.db2.gz	GHIVVGLKMUREDW-LLVKDONJSA-N	0	2	400.322	2.344	40	30		HEEBLN
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1OC	ZINC000408937293	560656306	/nfs/dbraw/zinc/65/63/06/560656306.db2.gz	IROLYDUYRWKVEQ-LFIBNONCSA-N	0	2	421.365	2.282	40	30		HEEBLN
CCOCCCNC(=O)c1csc(Nc2nccc([C@H]3CCCN3CC#N)n2)n1	ZINC000585294879	559137746	/nfs/dbraw/zinc/13/77/46/559137746.db2.gz	VSNWFQRDFSWRFJ-MRXNPFEDSA-N	0	2	415.523	2.494	40	30		HEEBLN
N#CCN1CCC[C@@H](c2ccnc(Nc3nc(C(=O)N4CC(F)(F)C4)cs3)n2)C1	ZINC000585293430	559126018	/nfs/dbraw/zinc/12/60/18/559126018.db2.gz	HGQXQTHOFNDTRV-GFCCVEGCSA-N	0	2	419.461	2.471	40	30		HEEBLN
COc1cccc(N2C(=O)NC(=O)C(=CNc3cc([N+](=O)[O-])ccc3OC)C2=O)c1	ZINC000408530319	557298271	/nfs/dbraw/zinc/29/82/71/557298271.db2.gz	DYVSYKDUXNUBST-CQSZACIVSA-N	0	2	412.358	2.214	40	30		HEEBLN
CCOC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)c1	ZINC000408535720	557333478	/nfs/dbraw/zinc/33/34/78/557333478.db2.gz	OOOZQJONJHYZLK-KRWDZBQOSA-N	0	2	409.398	2.473	40	30		HEEBLN
CCOCCCNC(=O)c1csc(Nc2nccc([C@@H]3CCCN3CC#N)n2)n1	ZINC000585294877	559137730	/nfs/dbraw/zinc/13/77/30/559137730.db2.gz	VSNWFQRDFSWRFJ-INIZCTEOSA-N	0	2	415.523	2.494	40	30		HEEBLN
C#CCOc1ccccc1/C=C1\C(=O)NC(=O)N(c2ccc(C(=O)OC)cc2)C1=O	ZINC000408806696	560642694	/nfs/dbraw/zinc/64/26/94/560642694.db2.gz	BGYOQMQZPDUREK-GHRIWEEISA-N	0	2	404.378	2.152	40	30		HEEBLN
CCc1nnc(C2=C(O)C(=Cc3ccc(OCC(N)=O)c(OC)c3)SC2=N)s1	ZINC000106371185	569362725	/nfs/dbraw/zinc/36/27/25/569362725.db2.gz	MFRRZAQHKQQZBI-IAPGTEHVSA-N	0	2	418.500	2.391	40	30		HEEBLN
CCOC(=O)c1cccc(NC=C2C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)c1	ZINC000408529941	557293552	/nfs/dbraw/zinc/29/35/52/557293552.db2.gz	DKZMVBZOVUSAFG-KRWDZBQOSA-N	0	2	409.398	2.473	40	30		HEEBLN
C=CCSc1nnc(NS(=O)(=O)c2ccc(OC)c(C(=O)NCC)c2)s1	ZINC000223355390	559119276	/nfs/dbraw/zinc/11/92/76/559119276.db2.gz	GYGIHUXODUGIOK-UHFFFAOYSA-N	0	2	414.534	2.375	40	30		HEEBLN
COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2ccccc2F)C1=O	ZINC000408531015	557300600	/nfs/dbraw/zinc/30/06/00/557300600.db2.gz	GHIVVGLKMUREDW-NSHDSACASA-N	0	2	400.322	2.344	40	30		HEEBLN
C#CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@H]2[N+](=O)[O-])cc1OC	ZINC000408565183	557472667	/nfs/dbraw/zinc/47/26/67/557472667.db2.gz	ISGWHXLTHBTSKN-GJULWVSJSA-N	0	2	407.426	2.229	40	30		HEEBLN
COc1ccc(/N=C2\S[C@H](CC(N)=O)C(=O)N2Cc2ccc3c(c2)OCO3)cc1	ZINC000020248000	558351625	/nfs/dbraw/zinc/35/16/25/558351625.db2.gz	HVZISXVCMOMWSH-SLNYWTKHSA-N	0	2	413.455	2.431	40	30		HEEBLN
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2ccc(OC)cc2)C1=O	ZINC000408819652	560645417	/nfs/dbraw/zinc/64/54/17/560645417.db2.gz	YIUAVSDZELKGBO-LDADJPATSA-N	0	2	406.394	2.382	40	30		HEEBLN
C#CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1OC	ZINC000408565184	557472598	/nfs/dbraw/zinc/47/25/98/557472598.db2.gz	ISGWHXLTHBTSKN-GNSUPJDDSA-N	0	2	407.426	2.229	40	30		HEEBLN
C=CCSc1nnc(NS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)s1	ZINC000225092381	559269735	/nfs/dbraw/zinc/26/97/35/559269735.db2.gz	RTLWOIIQTDDAAS-UHFFFAOYSA-N	0	2	410.502	2.270	40	30		HEEBLN
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1OC	ZINC000408809611	560643870	/nfs/dbraw/zinc/64/38/70/560643870.db2.gz	HNIMRZIJZNDUAT-MHWRWJLKSA-N	0	2	421.365	2.282	40	30		HEEBLN
C=CCSc1nnc(NS(=O)(=O)c2nnc(NC(=O)C(C)C)s2)s1	ZINC000225287478	559271736	/nfs/dbraw/zinc/27/17/36/559271736.db2.gz	UGFCXHVTVGYNNH-UHFFFAOYSA-N	0	2	406.540	2.063	40	30		HEEBLN
N#CCN1CCC[C@H](c2ccnc(Nc3nc(C(=O)N4CC(F)(F)C4)cs3)n2)C1	ZINC000585293432	559126035	/nfs/dbraw/zinc/12/60/35/559126035.db2.gz	HGQXQTHOFNDTRV-LBPRGKRZSA-N	0	2	419.461	2.471	40	30		HEEBLN
C#CCOc1cc(OC)ccc1/C=C1\C(=O)NC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000408804127	560643068	/nfs/dbraw/zinc/64/30/68/560643068.db2.gz	WERRMOSWWSRSLJ-LICLKQGHSA-N	0	2	421.365	2.282	40	30		HEEBLN
COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O	ZINC000408534410	557320968	/nfs/dbraw/zinc/32/09/68/557320968.db2.gz	LVXPUWWEPUYRGG-GFCCVEGCSA-N	0	2	412.358	2.214	40	30		HEEBLN
COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O	ZINC000408534415	557321013	/nfs/dbraw/zinc/32/10/13/557321013.db2.gz	LVXPUWWEPUYRGG-LBPRGKRZSA-N	0	2	412.358	2.214	40	30		HEEBLN
N#CCN1CCC[C@H]1c1ccnc(Nc2nc(C(=O)N3CC(F)(F)C3)cs2)n1	ZINC000585294886	559137851	/nfs/dbraw/zinc/13/78/51/559137851.db2.gz	VWNHPMHEXXLNSX-ZDUSSCGKSA-N	0	2	405.434	2.428	40	30		HEEBLN
CCOc1ccc(NN=C2C(=O)N(C(N)=S)N=C2c2ccc([N+](=O)[O-])cc2)cc1	ZINC000101415605	559146815	/nfs/dbraw/zinc/14/68/15/559146815.db2.gz	OFXLEQBWWSXDAG-PGMHBOJBSA-N	0	2	412.431	2.252	40	30		HEEBLN
N#Cc1ccc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)NCCc3ccccc3)S2)cc1	ZINC000006593773	568456240	/nfs/dbraw/zinc/45/62/40/568456240.db2.gz	OOKAZKFTMOXKAL-SDCZFJSOSA-N	0	2	405.483	2.229	40	30		HEEBLN
N#Cc1ccc(/C=N/N=C2/NC(=O)C(CC(=O)NCCc3ccccc3)S2)cc1	ZINC000006593773	568456241	/nfs/dbraw/zinc/45/62/41/568456241.db2.gz	OOKAZKFTMOXKAL-SDCZFJSOSA-N	0	2	405.483	2.229	40	30		HEEBLN
COc1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)nn1	ZINC000408532671	557314927	/nfs/dbraw/zinc/31/49/27/557314927.db2.gz	ISWPEUJECHITIE-NSHDSACASA-N	0	2	407.308	2.106	40	30		HEEBLN
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccccn1	ZINC000408538038	557343428	/nfs/dbraw/zinc/34/34/28/557343428.db2.gz	YPFCEIITXGVBHE-FVOVHSBVSA-N	0	2	401.220	2.314	40	30		HEEBLN
C#CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)[C@@H]2[N+](=O)[O-])cc1OC	ZINC000408565186	557463298	/nfs/dbraw/zinc/46/32/98/557463298.db2.gz	ISGWHXLTHBTSKN-ZAOYMGCJSA-N	0	2	407.426	2.229	40	30		HEEBLN
CCc1nnc(C2=C(O)C(=Cc3ccc(OCC(N)=O)c(OC)c3)SC2=N)s1	ZINC000136052322	559289014	/nfs/dbraw/zinc/28/90/14/559289014.db2.gz	MFRRZAQHKQQZBI-RCVAVJROSA-N	0	2	418.500	2.391	40	30		HEEBLN
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1OC	ZINC000408801711	560642483	/nfs/dbraw/zinc/64/24/83/560642483.db2.gz	VHRDCGSTDUNIRN-SFQUDFHCSA-N	0	2	406.394	2.382	40	30		HEEBLN
C#CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc1	ZINC000408803719	560642969	/nfs/dbraw/zinc/64/29/69/560642969.db2.gz	SOYSZNBNKOVRHR-QGOAFFKASA-N	0	2	404.378	2.152	40	30		HEEBLN
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccccn1	ZINC000408538039	557343493	/nfs/dbraw/zinc/34/34/93/557343493.db2.gz	YPFCEIITXGVBHE-LEBHLANCSA-N	0	2	401.220	2.314	40	30		HEEBLN
O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCc1ccccn1	ZINC000408538041	557343706	/nfs/dbraw/zinc/34/37/06/557343706.db2.gz	YPFCEIITXGVBHE-VAODSVERSA-N	0	2	401.220	2.314	40	30		HEEBLN