smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH2+]CC[C@@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc(O)c-4c3=O)OC2(C)C)O[C@@H]1C	ZINC000085594160	291205678	/nfs/dbraw/zinc/20/56/78/291205678.db2.gz	QZHHFKOYAUEAHJ-LPCJOIQWSA-N	0	0	417.458	2.199	1	30	biogenic,in-vitro	HEEFRN
COC1=C(C)C(=O)c2c3c(c(O)cc2C1=O)[C@](C)([C@H](O)C/C=C(\C)CO)[C@@H](C)O3	ZINC000003914598	560191337	/nfs/dbraw/zinc/19/13/37/560191337.db2.gz	FBOIBFWCHWNBOE-BPSCMEEZSA-N	0	0	402.443	2.420	1	30	in-vitro	HEEFRN
C#CCN1CCC[C@@]1(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO	ZINC000049836552	581095316	/nfs/dbraw/zinc/09/53/16/581095316.db2.gz	BHBGOKVZFAQJAD-OAQYLSRUSA-N	0	0	414.483	2.226	1	30		HEEFRN
COc1cc([C@H](O)[C@@H]2CO2)cc(OC)c1-c1c(OC)cc([C@H](O)[C@@H]2CO2)cc1OC	ZINC000013378029	291207275	/nfs/dbraw/zinc/20/72/75/291207275.db2.gz	FQTWUNWPYHHEKJ-GPHNJDIKSA-N	0	0	418.442	2.252	1	30	biogenic,in-vitro	HEEFRN
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@H]2OC(C)=O)[C@@H](OC(=O)/C=C\[S@](C)=O)CC[C@@H]1C	ZINC000039012885	518665900	/nfs/dbraw/zinc/66/59/00/518665900.db2.gz	NOBDIGGORMPBLK-VVLKNSNYSA-N	0	0	424.515	2.278	1	30		HEEFRN
N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccco2)/c1=N/C(=O)c1ccco1	ZINC000032665435	526578503	/nfs/dbraw/zinc/57/85/03/526578503.db2.gz	YTKDDTDTKZGUHJ-NCELDCMTSA-N	0	0	411.377	2.496	1	30		HEEFRN
CC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C[C@@H]1COc1ccc(C#N)cn1	ZINC000035049141	581091401	/nfs/dbraw/zinc/09/14/01/581091401.db2.gz	OHFPORFQCIWVDI-OMHAYXRXSA-N	0	0	422.529	2.497	1	30		HEEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)Cc1ccc(O)cc1)CC(C)=C1C(=O)C[C@@H](C=O)[C@@H]12	ZINC000070451182	291202320	/nfs/dbraw/zinc/20/23/20/291202320.db2.gz	VJUBMORWJMSGDS-JNRDVGFFSA-N	0	0	410.422	2.069	1	30	biogenic,in-vitro	HEEFRN
C=C1C[C@H](OC(C)=O)[C@@H](C(C)C)[C@@H](OC(C)=O)[C@H]2O[C@@]2(C)[C@@H](OC(C)=O)CC1=O	ZINC000095919087	291202391	/nfs/dbraw/zinc/20/23/91/291202391.db2.gz	WDKOXDYNTGJFLL-NJCPFYPZSA-N	0	0	410.463	2.130	1	30	biogenic,in-vitro	HEEFRN
C#CCN1CCC[C@]1(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO	ZINC000049836553	581095342	/nfs/dbraw/zinc/09/53/42/581095342.db2.gz	BHBGOKVZFAQJAD-NRFANRHFSA-N	0	0	414.483	2.226	1	30		HEEFRN
C[C@]12CC[C@H]3[C@H](CC[C@@]4(C)C[C@@H](O)[C@H](O)C[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000069482170	290715372	/nfs/dbraw/zinc/71/53/72/290715372.db2.gz	ROLIMPMSSQKCMP-SAGMSKBJSA-N	0	0	418.530	2.144	1	30	biogenic,in-vitro	HEEFRN
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@@H](CO)C[C@@H](OC(=O)/C(=C/C)COC(C)=O)[C@@H]12	ZINC000013325683	291202284	/nfs/dbraw/zinc/20/22/84/291202284.db2.gz	APULREYYPMZXNJ-BVWBQOPOSA-N	0	0	404.459	2.100	1	30	biogenic	HEEFRN
CC(=O)O[C@H]1[C@H]2O[C@@]2(C)[C@@H](OC(C)=O)C[C@@H]2O[C@]2(C)C[C@H](OC(C)=O)[C@H]1C(C)C	ZINC000095919082	291203156	/nfs/dbraw/zinc/20/31/56/291203156.db2.gz	BLBBMOWYIKYMHA-VIUFKEBCSA-N	0	0	412.479	2.163	1	30	biogenic,in-vitro	HEEFRN
CC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C[C@H]1COc1ccc(C#N)cn1	ZINC000035049140	581091364	/nfs/dbraw/zinc/09/13/64/581091364.db2.gz	OHFPORFQCIWVDI-FJJUMIDWSA-N	0	0	422.529	2.497	1	30		HEEFRN
CC#CCOc1ccc(S(=O)(=O)N2CCSC3(CCCC3)[C@@H]2C(=O)NO)cc1	ZINC000028527679	581093804	/nfs/dbraw/zinc/09/38/04/581093804.db2.gz	LMASIGSKSCEZDY-KRWDZBQOSA-N	0	0	424.544	2.013	1	30		HEEFRN
C=C1C(=O)O[C@@H]2[C@@H]3C(=C(C)C[C@H](OC(=O)Cc4ccc(O)cc4)[C@H]12)C(=O)C[C@@H]3C=O	ZINC000095910552	291202308	/nfs/dbraw/zinc/20/23/08/291202308.db2.gz	VJUBMORWJMSGDS-CQJAGQIUSA-N	0	0	410.422	2.069	1	30	biogenic,in-vitro	HEEFRN
C=C1[C@@H](O)[C@]23C[C@H]1[C@@H](OC(C)=O)C[C@H]2[C@]12[C@@H]4C[C@H]3[C@H]1[N@+]([O-])(CC)C[C@]4(C)CC[C@@H]2O	ZINC000255267034	717171750	/nfs/dbraw/zinc/17/17/50/717171750.db2.gz	SQRGUSMGAJODON-SWSZAZFSSA-N	0	0	417.546	2.375	1	30		HEEFRN
C=C(CO)[C@H]1Cc2c(ccc3c2O[C@H]2CCc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	ZINC000095486016	291202092	/nfs/dbraw/zinc/20/20/92/291202092.db2.gz	LGFUYFYSLOKZPS-UTSGNWPNSA-N	0	0	424.449	2.334	1	30	biogenic,in-vitro	HEEFRN
CCCCCCCCCCCCCCCC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000070451112	291203953	/nfs/dbraw/zinc/20/39/53/291203953.db2.gz	OZVSZAQHQAHZNC-UGESXGAOSA-N	0	0	420.587	2.447	1	30	biogenic,in-vitro	HEEFRN
CN1CCN(c2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(CCC#N)c3n2)CC1	ZINC000004238391	536427114	/nfs/dbraw/zinc/42/71/14/536427114.db2.gz	NHGNZCPUANLRFK-UHFFFAOYSA-N	0	0	409.881	2.172	1	30		HEEFRN
C=C1C(=O)O[C@@H]2[C@H]3C(C)=CCC3=C(C)[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@H](OC(C)=O)[C@@H]12	ZINC000034635916	291202286	/nfs/dbraw/zinc/20/22/86/291202286.db2.gz	OBDISXBUEKSDQC-LDOAGTBXSA-N	0	0	402.443	2.401	1	30	biogenic,in-vitro	HEEFRN
COc1cc([C@@H](O)[C@H]2CO2)cc(OC)c1-c1c(OC)cc([C@H](O)[C@@H]2CO2)cc1OC	ZINC000013378032	291207270	/nfs/dbraw/zinc/20/72/70/291207270.db2.gz	FQTWUNWPYHHEKJ-VVIORFSUSA-N	0	0	418.442	2.252	1	30	biogenic,in-vitro	HEEFRN
N/C(CN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)=N\O	ZINC000028818284	132493870	/nfs/dbraw/zinc/49/38/70/132493870.db2.gz	APLROKHEHOSYBE-LBPRGKRZSA-N	0	0	417.878	2.317	1	30		HEEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@@]3(C)O[C@@H]3C)[C@@H]12	ZINC000523042054	291202099	/nfs/dbraw/zinc/20/20/99/291202099.db2.gz	KRXYZCKNMRDIQF-YJRRGCCFSA-N	0	0	420.458	2.003	1	30	biogenic	HEEFRN
C[C@@H]1CN(c2c(C#N)c(C(F)F)nn2-c2ccc(S(C)(=O)=O)cn2)C[C@H](C)O1	ZINC000028563369	581097729	/nfs/dbraw/zinc/09/77/29/581097729.db2.gz	GRLVSXKWMZHINP-PHIMTYICSA-N	0	0	411.434	2.094	1	30		HEEFRN
CN(CC[N+](C)(C)C)C(=O)c1ccc2c(c1)/C(=C1/[N-]c3ccccc3C1=O)C(=O)N2	ZINC000102086497	717145218	/nfs/dbraw/zinc/14/52/18/717145218.db2.gz	PDMZIQZUUKWXHT-UHFFFAOYSA-O	0	0	405.478	2.436	1	30		HEEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(=O)/C(C)=C\C)[C@H](OC(C)=O)C(C)=C1C[C@H]3O[C@@]3(C)[C@@H]12	ZINC000169640837	291202336	/nfs/dbraw/zinc/20/23/36/291202336.db2.gz	YGKNWHOLEYLNDE-KYPONTSCSA-N	0	0	402.443	2.401	1	30	biogenic	HEEFRN
Cc1ccc(S(=O)(=O)N/N=C\c2ccc(N3CCOCC3)cc2)cc1[N+](=O)[O-]	ZINC000038203901	525516443	/nfs/dbraw/zinc/51/64/43/525516443.db2.gz	FMIXHHNZAUIJPJ-UYRXBGFRSA-N	0	0	404.448	2.052	1	30		HEEFRN
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NC3CCCC3)n2)cc1	ZINC000034802955	581098347	/nfs/dbraw/zinc/09/83/47/581098347.db2.gz	XVIMTHVVBGUFCB-UHFFFAOYSA-N	0	0	413.503	2.223	1	30		HEEFRN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)Nc1ccc2c(c1)OCCO2	ZINC000072323571	521575704	/nfs/dbraw/zinc/57/57/04/521575704.db2.gz	GQNYALXYAUMIFI-UHFFFAOYSA-N	0	0	406.398	2.495	2	30		HEEFRN
COc1ccc(S(=O)(=O)N2CCCCCSC(C)(C)[C@@H]2C(=O)NO)cc1	ZINC000013801754	581097619	/nfs/dbraw/zinc/09/76/19/581097619.db2.gz	AKNDZTHCJLFZCF-HNNXBMFYSA-N	0	0	402.538	2.256	1	30		HEEFRN
CC(=O)O[C@@H]1C[C@H](O)[C@]2(CO2)[C@@]2(C)[C@H]1[C@](C)(C[C@H](O)c1ccoc1)[C@@H](C)C[C@@H]2O	ZINC000095910183	291203162	/nfs/dbraw/zinc/20/31/62/291203162.db2.gz	MPQCIPBEPVDIRY-NLOYYIKFSA-N	0	0	408.491	2.198	1	30	biogenic,in-vitro	HEEFRN
C=C1C(=O)O[C@@H]2[C@@H]3[C@@H](C[C@H](OC(C)=O)[C@H]3COC(=O)CC(C)C)C(=C)[C@@H](O)C[C@@H]12	ZINC000095912501	291202315	/nfs/dbraw/zinc/20/23/15/291202315.db2.gz	JJBDFSULZSKSHM-IEJYZKLLSA-N	0	0	406.475	2.178	1	30	biogenic,in-vitro	HEEFRN
CN1c2ccccc2C(C)(C)/C1=C\C(=O)COC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O	ZINC000102063474	524035268	/nfs/dbraw/zinc/03/52/68/524035268.db2.gz	TUGWIOXNVGOYEJ-YFGIWCPESA-N	0	0	422.481	2.361	3	30		HEEFRN
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H](O)[C@@]2(C)O)[C@](C=O)(C[C@@H](O)c2ccoc2)[C@@H]1C	ZINC000015195559	571734745	/nfs/dbraw/zinc/73/47/45/571734745.db2.gz	ZOWKQQIGQBVKSV-QOQZMYEZSA-N	0	0	408.491	2.388	1	30	endogenous,in-man	HEEFRN
C=C1[C@@H](OC(C)=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@@H](OC)[C@@H]1C(C)(C)CC[C@@H]2OC3=O	ZINC000095913909	291202413	/nfs/dbraw/zinc/20/24/13/291202413.db2.gz	JYVLLBLMIZLYAW-NPNPHFNTSA-N	0	0	420.502	2.212	1	30	biogenic,in-vitro	HEEFRN
C=C1C(=O)[C@@]23C[C@H]1C[C@H]1C[C@@H]4OC[C@@]5([C@H]4[C@](C)(COC(C)=O)CC[C@@H]5OC2=O)[C@H]13	ZINC000095911186	291202374	/nfs/dbraw/zinc/20/23/74/291202374.db2.gz	FURPHVVTESXAOE-QNQTURAESA-N	0	0	400.471	2.448	1	30	biogenic,in-vitro	HEEFRN
CC[C@]1(C)OC[C@H]2CC(=O)[C@@H]3[C@@H]([C@@H]21)[C@H](O)C[C@]1(C)[C@H](c2ccoc2)OC(=O)[C@@H]2O[C@]231	ZINC000095485941	291204994	/nfs/dbraw/zinc/20/49/94/291204994.db2.gz	JGVUFFWRMRBXQV-CKLLZUPWSA-N	0	0	416.470	2.423	1	30	biogenic,in-vitro	HEEFRN
CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@@H](O)[C@@]2(C)O)[C@](C=O)(C[C@@H](O)c2ccoc2)[C@H]1C	ZINC000015195561	571734627	/nfs/dbraw/zinc/73/46/27/571734627.db2.gz	ZOWKQQIGQBVKSV-JJCDRHFMSA-N	0	0	408.491	2.388	1	30	endogenous,in-man	HEEFRN
C=C1C(=O)O[C@@H]2[C@H]3[C@H](COC(=O)CC(C)C)[C@@H](OC(C)=O)[C@H](O)[C@H]3C(=C)CC[C@@H]12	ZINC000038877925	291202325	/nfs/dbraw/zinc/20/23/25/291202325.db2.gz	DYDVEDXRKBHWQE-MOEGVCJQSA-N	0	0	406.475	2.178	1	30	biogenic,in-vitro	HEEFRN
CC(=O)OC[C@@]12C(=O)C[C@](C)(O)[C@](C)(CCc3ccoc3)[C@H]1[C@@H](O)CC[C@]21CO1	ZINC000031155984	291203006	/nfs/dbraw/zinc/20/30/06/291203006.db2.gz	LCWNGSXRFMOZDK-KYFWMESESA-N	0	0	406.475	2.032	1	30	biogenic,in-vitro	HEEFRN
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H](O)[C@@]2(C)O)[C@](C=O)(C[C@@H](O)c2ccoc2)[C@@H]1C	ZINC000015195563	571734591	/nfs/dbraw/zinc/73/45/91/571734591.db2.gz	ZOWKQQIGQBVKSV-GNNVTAKMSA-N	0	0	408.491	2.388	1	30	endogenous,in-man	HEEFRN
CC#CCOc1ccc(S(=O)(=O)N2CCSC3(CCCC3)[C@H]2C(=O)NO)cc1	ZINC000028527681	581093753	/nfs/dbraw/zinc/09/37/53/581093753.db2.gz	LMASIGSKSCEZDY-QGZVFWFLSA-N	0	0	424.544	2.013	1	30		HEEFRN
CCOC(=O)c1cnc2c(c1)c(C#N)cn2CC(=O)NCCc1cccc(OC)c1	ZINC000072323598	521575488	/nfs/dbraw/zinc/57/54/88/521575488.db2.gz	VDSREZRVELXYQN-UHFFFAOYSA-N	0	0	406.442	2.452	2	30		HEEFRN
Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(CCCO)O[C@@H]1C)C3	ZINC000085594163	291210388	/nfs/dbraw/zinc/21/03/88/291210388.db2.gz	UPHQSZUUCNYAQI-LPCJOIQWSA-N	0	0	418.442	2.362	1	30	biogenic,in-vitro	HEEFRN
COc1ccc(-c2ccc(S(=O)(=O)N(CC(=O)NO)OC(C)C)s2)cc1	ZINC000043074503	581097418	/nfs/dbraw/zinc/09/74/18/581097418.db2.gz	JSQUVSOHRBZSNW-UHFFFAOYSA-N	0	0	400.478	2.260	1	30		HEEFRN
C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](OC(C)=O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)[C@]3(C)O[C@H]3C)[C@@H]12	ZINC000523042053	291202332	/nfs/dbraw/zinc/20/23/32/291202332.db2.gz	KRXYZCKNMRDIQF-LFLHZJPJSA-N	0	0	420.458	2.003	1	30	biogenic	HEEFRN
CC1(C)SCCN(S(=O)(=O)c2ccc(Oc3cccnc3)cc2)[C@H]1C(=O)NO	ZINC000026739271	581091657	/nfs/dbraw/zinc/09/16/57/581091657.db2.gz	YTRMRJDVKQXSIU-INIZCTEOSA-N	0	0	423.516	2.264	1	30		HEEFRN
C=C([C@H](CC=C(C)C)OC(=O)/C(C)=C\C)[C@@H]1[C@@H](OC(C)=O)C(=O)[C@]2(C)O[C@@H]2[C@H]1O	ZINC000036443613	291202097	/nfs/dbraw/zinc/20/20/97/291202097.db2.gz	NTVBUJOKRXFMAK-YRJJXZDESA-N	0	0	406.475	2.426	1	30	biogenic,in-man	HEEFRN
C=C1C(=O)O[C@H]2[C@H]1[C@@H](OC(C)=O)[C@H](OC(=O)/C(C)=C\C)C(C)=C1CC=C(C)[C@@]12O	ZINC000035878759	291202296	/nfs/dbraw/zinc/20/22/96/291202296.db2.gz	WHXLWWIXANDURR-QWNQIIKESA-N	0	0	402.443	2.305	1	30	biogenic,in-vitro	HEEFRN
Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(CCCO)O[C@@H]1C)C3	ZINC000085594161	291210397	/nfs/dbraw/zinc/21/03/97/291210397.db2.gz	UPHQSZUUCNYAQI-IPTDYSPRSA-N	0	0	418.442	2.362	1	30	biogenic,in-vitro	HEEFRN
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000306122355	519755243	/nfs/dbraw/zinc/75/52/43/519755243.db2.gz	SYWHXTATXSMDSB-UWYAYLEVSA-N	0	0	422.493	2.445	2	30		HEEFRN
CC(=O)O[C@@H]1C[C@@]2(C)[C@@H](CC[C@@H](O)[C@@]2(C)O)[C@](C=O)(C[C@@H](O)c2ccoc2)[C@H]1C	ZINC000015195565	571734728	/nfs/dbraw/zinc/73/47/28/571734728.db2.gz	ZOWKQQIGQBVKSV-WUUYULPQSA-N	0	0	408.491	2.388	1	30	endogenous,in-man	HEEFRN
C=C(C)C(=O)O[C@H]1C[C@@H](C)[C@]2(O)CC[C@](C)(/C=C3/OC(=O)C(COC(C)=O)=C31)O2	ZINC000103002667	291202091	/nfs/dbraw/zinc/20/20/91/291202091.db2.gz	YKIDGUZXBGGNBZ-GUNZAYKBSA-N	0	0	406.431	2.072	1	30		HEEFRN
Cn1cc(-c2nc3cnc(N4CCOCC4)nc3n(CCC#N)c2=O)c2ccccc21	ZINC000004239173	132273808	/nfs/dbraw/zinc/27/38/08/132273808.db2.gz	ITRGAWPLAMOTLP-UHFFFAOYSA-N	0	0	415.457	2.095	1	30		HEEFRN
CC(C)(O)[C@@H]1Cc2c(cc3oc(CO)c(CC=O)c(=O)c3c2OC2CCCC2)O1	ZINC000085594467	291203441	/nfs/dbraw/zinc/20/34/41/291203441.db2.gz	KQRLOPNGHASRKU-SFHVURJKSA-N	0	0	402.443	2.423	1	30	biogenic,in-vitro	HEEFRN
C[NH2+]CC[C@]1(C(=O)O[C@@H]2Cc3c(cc4oc(C)cc(O)c-4c3=O)OC2(C)C)O[C@@H]1C	ZINC000085594159	291205683	/nfs/dbraw/zinc/20/56/83/291205683.db2.gz	QZHHFKOYAUEAHJ-IPTDYSPRSA-N	0	0	417.458	2.199	1	30	biogenic,in-vitro	HEEFRN
Cc1cc(OCCCON=C(N)N)cc(C(=O)N(Cc2ccncc2)CC2CC2)c1	ZINC000027207213	581092985	/nfs/dbraw/zinc/09/29/85/581092985.db2.gz	AOSOZFAWEJOEPZ-UHFFFAOYSA-N	0	0	411.506	2.416	1	30		HEEFRN
C[N+]1(C)CCN(C(=O)c2ccc3c(c2)/C(=C2/[N-]c4ccccc4C2=O)C(=O)N3)CC1	ZINC000100797176	717144233	/nfs/dbraw/zinc/14/42/33/717144233.db2.gz	XPNSLJXVSKEEFV-UHFFFAOYSA-O	0	0	403.462	2.190	1	30		HEEFRN