smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@]12C(=O)OC1=C2C(=O)CCC1	ZINC000020609279	520528620	/nfs/dbraw/zinc/52/86/20/520528620.db2.gz	BWZOMZRPJZSAPM-JOCHJYFZSA-N	0	0	426.425	1.215	10	30		IDEERN
Oc1ccc2ccccc2c1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000059502963	526355038	/nfs/dbraw/zinc/35/50/38/526355038.db2.gz	AMIUSBMWGRYUEF-HAHDFKILSA-N	0	0	435.488	1.850	10	30		IDEERN
CC(C)(C)OC(=O)NCCN1C[C@@H]2CN(C[C@H](O)COc3ccc(C#N)cc3)C[C@H](C1)O2	ZINC000034370873	563086161	/nfs/dbraw/zinc/08/61/61/563086161.db2.gz	JRHUUZPSMQIWBQ-SESVDKBCSA-N	0	0	446.548	1.208	10	30	in-man	IDEERN
CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000022060377	521255130	/nfs/dbraw/zinc/25/51/30/521255130.db2.gz	JBVVDXJXIDYDMF-UGFKOGHWSA-N	0	0	446.540	1.688	10	30	world	IDEERN
C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2CO[C@@]4(OC)C=C(OC)C(=O)C=C4[C@]2(O)C3=O)O1	ZINC000253370298	560039979	/nfs/dbraw/zinc/03/99/79/560039979.db2.gz	PALZWWLQIUCKJJ-IUEYZOOKSA-N	0	0	426.421	1.653	10	30		IDEERN
C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2CO[C@@]4(OC)C=C(OC)C(=O)C=C4[C@@]2(O)C3=O)O1	ZINC000253370297	560040010	/nfs/dbraw/zinc/04/00/10/560040010.db2.gz	PALZWWLQIUCKJJ-IHJXWSBQSA-N	0	0	426.421	1.653	10	30		IDEERN
CN1CCN(CC(=O)[C@@]2(O)CC[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)CC1	ZINC000019362613	563022735	/nfs/dbraw/zinc/02/27/35/563022735.db2.gz	CZBOZZDZNVIXFC-VRRJBYJJSA-N	0	0	442.600	1.813	10	30	in-man	IDEERN
CC(=O)O[C@@H]1[C@H](COP(=O)(OCCC#N)OCCC#N)O[C@H]2COC(C)(C)O[C@H]12	ZINC000035636190	519757308	/nfs/dbraw/zinc/75/73/08/519757308.db2.gz	YDWCHPGRHWOJBO-JONQDZQNSA-N	0	0	432.366	1.822	10	30		IDEERN
COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCOCC2)cc1O	ZINC000009097023	523446584	/nfs/dbraw/zinc/44/65/84/523446584.db2.gz	SNTLSAXUTPMLLL-XDHOZWIPSA-N	0	0	436.446	1.776	10	30		IDEERN
COC(=O)C=C1SC(C(N=Nc2ccccc2OC)C(=O)N2CCOCC2)=NC1=O	ZINC000008711765	556201387	/nfs/dbraw/zinc/20/13/87/556201387.db2.gz	JISXUCNBMKUEFU-CEFCJMCMSA-N	0	0	432.458	1.051	10	30		IDEERN
CCN(CC)S(=O)(=O)c1cccc(C(=O)N[C@@H](C(=O)N=C2NCCS2)C(C)C)c1	ZINC000002647623	562929276	/nfs/dbraw/zinc/92/92/76/562929276.db2.gz	CNDBFWAROCCTTA-MRXNPFEDSA-N	0	0	440.591	1.691	10	30		IDEERN
N#Cc1cccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2nnnc2Oc2ccccc2)c1	ZINC000004259708	291326856	/nfs/dbraw/zinc/32/68/56/291326856.db2.gz	JECISGJVUAPUME-INDMIFKZSA-N	0	0	433.428	1.866	10	30	biogenic	IDEERN
O=[N+]([O-])c1ccc(N=NCc2ccc(O)c(O)c2O)c(S(=O)(=O)N2CCOCC2)c1	ZINC000012564585	527359739	/nfs/dbraw/zinc/35/97/39/527359739.db2.gz	JRMDUMGVCKYACZ-VCHYOVAHSA-N	0	0	438.418	1.179	10	30		IDEERN
COc1cccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@H](c2cccc(OC)c2)C=3C#N)c1	ZINC000020274046	525777620	/nfs/dbraw/zinc/77/76/20/525777620.db2.gz	XCFOXSRBTBDQJE-SZVPOVDMSA-N	0	0	442.431	1.666	10	30		IDEERN
NC(=S)NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc2c(c1)OCO2	ZINC000110394969	557352487	/nfs/dbraw/zinc/35/24/87/557352487.db2.gz	DVRNLHRMJVKRNN-LRSOKBAUSA-N	0	0	442.413	1.243	10	30		IDEERN
CCOc1nc(NC(=O)Cc2cc(OC)c(S(C)(=O)=O)cc2OC)cc(N)c1C#N	ZINC000014960076	563016077	/nfs/dbraw/zinc/01/60/77/563016077.db2.gz	UIRLFLOVKAOFEX-UHFFFAOYSA-N	0	0	434.474	1.536	10	30		IDEERN
COc1cc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)ccc1O	ZINC000025197051	563027364	/nfs/dbraw/zinc/02/73/64/563027364.db2.gz	ZMSXRKCOSUMMEC-MUUSSLEPSA-N	0	0	447.516	1.739	10	30		IDEERN
CCCCCCCCCCCC(=O)Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)n1	ZINC000044361096	563121904	/nfs/dbraw/zinc/12/19/04/563121904.db2.gz	DIQMOLNTZYUDBX-GEALJGNFSA-N	0	0	425.526	1.714	10	30		IDEERN
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	ZINC000013324912	518656973	/nfs/dbraw/zinc/65/69/73/518656973.db2.gz	JIEVJXRUYDZFTD-HIZUREORSA-N	0	0	448.468	1.945	10	30		IDEERN
C=CCOC(=O)C1=C(C)N(CN2CCOCC2)C(=O)[C@@]12c1ccccc1-c1oc(N)nc12	ZINC000020569074	518969540	/nfs/dbraw/zinc/96/95/40/518969540.db2.gz	VPXKWDXWWRUKLJ-QHCPKHFHSA-N	0	0	436.468	1.658	10	30		IDEERN
C=CCn1c2nn(CC(=O)N[C@@H](C)CC)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O	ZINC000035481490	519271759	/nfs/dbraw/zinc/27/17/59/519271759.db2.gz	WVDDKYOXFOPPLZ-AWEZNQCLSA-N	0	0	440.504	1.050	10	30		IDEERN
C=CCn1c2nn(CC(=O)N[C@H](C)CC)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O	ZINC000035481488	519271809	/nfs/dbraw/zinc/27/18/09/519271809.db2.gz	WVDDKYOXFOPPLZ-CQSZACIVSA-N	0	0	440.504	1.050	10	30		IDEERN
CC(=O)O[C@@H]1[C@@H](COP(=O)(OCCC#N)OCCC#N)O[C@H]2COC(C)(C)O[C@@H]12	ZINC000044154876	519757333	/nfs/dbraw/zinc/75/73/33/519757333.db2.gz	YDWCHPGRHWOJBO-ZJIFWQFVSA-N	0	0	432.366	1.822	10	30	in-vitro	IDEERN
NC(=S)NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccc2c(c1)OCO2	ZINC000110394964	557352454	/nfs/dbraw/zinc/35/24/54/557352454.db2.gz	DVRNLHRMJVKRNN-VOMLJKFNSA-N	0	0	442.413	1.243	10	30		IDEERN
C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2CO[C@]4(OC)C=C(OC)C(=O)C=C4[C@@]2(O)C3=O)O1	ZINC000253370299	560039975	/nfs/dbraw/zinc/03/99/75/560039975.db2.gz	PALZWWLQIUCKJJ-SYMSJMEQSA-N	0	0	426.421	1.653	10	30		IDEERN
C[C@H](OCc1ccccc1)[C@@H]1NC(=O)[C@H]2CN(C(=O)c3ccc(C#N)cc3)CCN2C1=O	ZINC000004260166	291325476	/nfs/dbraw/zinc/32/54/76/291325476.db2.gz	BFSRTPBICFLGPF-DQLDELGASA-N	0	0	432.480	1.315	10	30		IDEERN
CC(C)(C)C(=O)/C(C#N)=c1\s/c(=C\c2ccncc2)c(=O)n1CCCN1CCOCC1	ZINC000012622746	518550043	/nfs/dbraw/zinc/55/00/43/518550043.db2.gz	NCSMGDKOIJDDOO-PFNYNNSUSA-N	0	0	440.569	1.145	10	30		IDEERN
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000022060374	520896905	/nfs/dbraw/zinc/89/69/05/520896905.db2.gz	JBVVDXJXIDYDMF-NHBVPODDSA-N	0	0	446.540	1.688	10	30	world	IDEERN
C=CCn1cc(C(=O)N2CCN(C)CC2)c(=O)c2cc(S(=O)(=O)N(CC)CC)ccc21	ZINC000020240476	563024214	/nfs/dbraw/zinc/02/42/14/563024214.db2.gz	CLMPYHSZOAUPPX-UHFFFAOYSA-N	0	0	446.573	1.606	10	30		IDEERN
C#CCN1C(=O)[C@@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OCC)=C1CC(=O)OCC	ZINC000020167497	568855653	/nfs/dbraw/zinc/85/56/53/568855653.db2.gz	XHXMTCOBVILSKN-QHCPKHFHSA-N	0	0	435.436	1.769	10	30		IDEERN
COc1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@H](c2ccc(OC)cc2)C=3C#N)cc1	ZINC000020247931	569358404	/nfs/dbraw/zinc/35/84/04/569358404.db2.gz	NCZWXYKKNJTZIP-WAGPWIPHSA-N	0	0	442.431	1.666	10	30		IDEERN
C=C(C)[C@@H]1Cc2c(ccc3c2O[C@@H]2CO[C@]4(OC)C=C(OC)C(=O)C=C4[C@]2(O)C3=O)O1	ZINC000253370296	518644925	/nfs/dbraw/zinc/64/49/25/518644925.db2.gz	PALZWWLQIUCKJJ-BKMALILDSA-N	0	0	426.421	1.653	10	30		IDEERN
C=CCOC(=O)C1=C(C)N(CN2CCOCC2)C(=O)[C@]12c1ccccc1-c1oc(N)nc12	ZINC000020569075	518969655	/nfs/dbraw/zinc/96/96/55/518969655.db2.gz	VPXKWDXWWRUKLJ-HSZRJFAPSA-N	0	0	436.468	1.658	10	30		IDEERN
CC(C)C[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)ON1C(=O)CCC1=O	ZINC000108860535	519244735	/nfs/dbraw/zinc/24/47/35/519244735.db2.gz	SOBQOJZFQOOYKN-CZUORRHYSA-N	0	0	427.498	1.674	10	30		IDEERN
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC(=O)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000072399974	520612111	/nfs/dbraw/zinc/61/21/11/520612111.db2.gz	IGSXVMLPPCPFBT-ZNWREMJPSA-N	0	0	448.487	1.598	10	30	in-vitro	IDEERN
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C(=O)OC)[C@H](OC(C)=O)[C@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12	ZINC000013324914	518657876	/nfs/dbraw/zinc/65/78/76/518657876.db2.gz	JIEVJXRUYDZFTD-YDIRTVJASA-N	0	0	448.468	1.945	10	30		IDEERN
COc1ccccc1/C=c1/c(=O)oc2n1-c1oc(N)nc1[C@@H](c1ccccc1OC)C=2C#N	ZINC000035910733	524326962	/nfs/dbraw/zinc/32/69/62/524326962.db2.gz	DFKGPSLEMNCUEG-QMDZLVRISA-N	0	0	442.431	1.666	10	30		IDEERN
COc1ccccc1/C=c1/c(=O)oc2n1-c1oc(N)nc1[C@H](c1ccccc1OC)C=2C#N	ZINC000035910735	524327081	/nfs/dbraw/zinc/32/70/81/524327081.db2.gz	DFKGPSLEMNCUEG-JVCXIRSZSA-N	0	0	442.431	1.666	10	30		IDEERN
CCCCCCCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	ZINC000100057958	557239122	/nfs/dbraw/zinc/23/91/22/557239122.db2.gz	RBCLSYRDYAVQGI-PFAUGDHASA-N	0	0	445.509	1.630	10	30		IDEERN
C#CCCCn1c2ncnc(N)c2nc1S(=O)(=O)c1cc(OC)c(OC)c(OC)c1	ZINC000013642853	562998564	/nfs/dbraw/zinc/99/85/64/562998564.db2.gz	QCCUXARSTIGMJB-UHFFFAOYSA-N	0	0	431.474	1.681	10	30		IDEERN
C#CCN1C(=O)[C@]2(c3ccccc3-c3oc(N)nc32)C(C(=O)OCC)=C1CC(=O)OCC	ZINC000020167500	568855655	/nfs/dbraw/zinc/85/56/55/568855655.db2.gz	XHXMTCOBVILSKN-HSZRJFAPSA-N	0	0	435.436	1.769	10	30		IDEERN
CC(=O)O[C@H]1[C@@H](COP(=O)(OCCC#N)OCCC#N)O[C@H]2COC(C)(C)O[C@@H]21	ZINC000035636196	519758214	/nfs/dbraw/zinc/75/82/14/519758214.db2.gz	YDWCHPGRHWOJBO-FZKCQIBNSA-N	0	0	432.366	1.822	10	30		IDEERN
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000022060368	520896678	/nfs/dbraw/zinc/89/66/78/520896678.db2.gz	JBVVDXJXIDYDMF-NFIPEOECSA-N	0	0	446.540	1.688	10	30	in-vitro	IDEERN
COC(=O)CN1c2ccccc2[C@@]2(C(=O)OC3=C2C(=O)CC(C)(C)C3)C(C(=O)OC)=C1N	ZINC000020568327	523186246	/nfs/dbraw/zinc/18/62/46/523186246.db2.gz	BRODFPXRBFPEOU-QHCPKHFHSA-N	0	0	440.452	1.461	10	30		IDEERN
CC(C)(C)c1ccnc2nc(N3CCN(S(=O)(=O)c4ccccc4C#N)CC3)nn21	ZINC000023424621	519064359	/nfs/dbraw/zinc/06/43/59/519064359.db2.gz	ISKKEWIQFWCEGF-UHFFFAOYSA-N	0	0	425.518	1.804	10	30		IDEERN
CN1C(=O)N(C[C@@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C	ZINC000000836095	562919344	/nfs/dbraw/zinc/91/93/44/562919344.db2.gz	GFUITADOEPNRML-IAGOWNOFSA-N	0	0	436.553	1.990	10	30		IDEERN
COC(=O)CN1c2ccccc2[C@]2(C(=O)OC3=C2C(=O)CC(C)(C)C3)C(C(=O)OC)=C1N	ZINC000020568326	523186681	/nfs/dbraw/zinc/18/66/81/523186681.db2.gz	BRODFPXRBFPEOU-HSZRJFAPSA-N	0	0	440.452	1.461	10	30		IDEERN
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000003788088	562937858	/nfs/dbraw/zinc/93/78/58/562937858.db2.gz	HLSQLCOADIMQBK-QYZOEREBSA-N	0	0	448.564	1.288	10	30	in-vitro	IDEERN
CCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@@]12C(=O)OC1=C2C(=O)CCC1	ZINC000020609278	520528528	/nfs/dbraw/zinc/52/85/28/520528528.db2.gz	BWZOMZRPJZSAPM-QFIPXVFZSA-N	0	0	426.425	1.215	10	30		IDEERN
CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4C[C@H](O)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000022060371	521256465	/nfs/dbraw/zinc/25/64/65/521256465.db2.gz	JBVVDXJXIDYDMF-RAIKMPMBSA-N	0	0	446.540	1.688	10	30	in-vitro	IDEERN
COc1ccc(/C=C/C(=O)N2C[C@@H](NC(=O)c3cccnc3)C[C@H]2C(=O)NO)cc1OC	ZINC000040897924	523388023	/nfs/dbraw/zinc/38/80/23/523388023.db2.gz	AKOSAZUQCGCWJD-IWDGFTLQSA-N	0	0	440.456	1.017	10	30		IDEERN
CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(C#N)cc1)C1CCCCC1	ZINC000038399668	569462639	/nfs/dbraw/zinc/46/26/39/569462639.db2.gz	OBOJZPLHHDGCCL-RBBKRZOGSA-N	0	0	440.544	1.877	10	30	in-vitro	IDEERN
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)OC)[C@H](OC(C)=O)[C@@H](OC(=O)[C@]3(C)O[C@@H]3C)[C@@H]12	ZINC000169300737	291318626	/nfs/dbraw/zinc/31/86/26/291318626.db2.gz	JIEVJXRUYDZFTD-RSFYPPKCSA-N	0	0	448.468	1.945	10	30		IDEERN
CC(=O)OC[C@@H]1O[C@H](n2cnc(C#N)c2C#C[Si](C)(C)C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000253492124	519756565	/nfs/dbraw/zinc/75/65/65/519756565.db2.gz	OURBYMJWHWPAPA-YRPNKDGESA-N	0	0	447.520	1.308	10	30		IDEERN
COc1cccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@@H](c2cccc(OC)c2)C=3C#N)c1	ZINC000020274044	525777995	/nfs/dbraw/zinc/77/79/95/525777995.db2.gz	XCFOXSRBTBDQJE-VBIXMBBUSA-N	0	0	442.431	1.666	10	30		IDEERN
N#Cc1ccc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	ZINC000003253405	562933424	/nfs/dbraw/zinc/93/34/24/562933424.db2.gz	HHLVQMCEGQGOEI-KGENOOAVSA-N	0	0	429.527	1.900	10	30		IDEERN
COc1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@@H](c2ccc(OC)cc2)C=3C#N)cc1	ZINC000020247928	569358487	/nfs/dbraw/zinc/35/84/87/569358487.db2.gz	NCZWXYKKNJTZIP-MVDPLZLPSA-N	0	0	442.431	1.666	10	30		IDEERN