smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(C#CCC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000003779679	581095921	/nfs/dbraw/zinc/09/59/21/581095921.db2.gz	ACTXLGWFGGOOKX-XKLVTHTNSA-N	0	0	373.413	-0.048	10	30		FBEERN
CC(=O)OC[C@@H]1O[C@@H](S)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004802686	207050350	/nfs/dbraw/zinc/05/03/50/207050350.db2.gz	SFOZKJGZNOBSHF-VJTDZRGJSA-N	0	0	364.372	-0.001	10	30		FBEERN
CC(=O)OC[C@H]1O[C@@H](S)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004802694	204164654	/nfs/dbraw/zinc/16/46/54/204164654.db2.gz	SFOZKJGZNOBSHF-KSTCHIGDSA-N	0	0	364.372	-0.001	10	30	in-vitro	FBEERN
CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000005167377	207084840	/nfs/dbraw/zinc/08/48/40/207084840.db2.gz	PBLNJFVQMUMOJY-JIJAQUFFSA-N	0	0	353.331	-0.834	10	30	in-vitro	FBEERN
N#Cc1c(Br)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12	ZINC000005940994	204230610	/nfs/dbraw/zinc/23/06/10/204230610.db2.gz	VGLVPHRWFSFJJL-JTFADIMSSA-N	0	0	370.163	-0.741	10	30		FBEERN
CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000006186189	204239574	/nfs/dbraw/zinc/23/95/74/204239574.db2.gz	PBLNJFVQMUMOJY-DQGNMBFVSA-N	0	0	353.331	-0.834	10	30		FBEERN
CC(=O)N[C@@H]1C(=NOC(=O)Nc2ccccc2)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000006186222	207133197	/nfs/dbraw/zinc/13/31/97/207133197.db2.gz	PBLNJFVQMUMOJY-RNWVZZTQSA-N	0	0	353.331	-0.834	10	30		FBEERN
CCOC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)OCC)=C(N2CC2)C1=O	ZINC000008214540	210776003	/nfs/dbraw/zinc/77/60/03/210776003.db2.gz	WVYXNIXAMZOZFK-UHFFFAOYSA-N	0	0	364.358	-0.315	10	30	in-man	FBEERN
N=C(NN=Cc1cccn1-c1ccc(S(N)(=O)=O)cc1)c1nonc1N	ZINC000008857486	219870613	/nfs/dbraw/zinc/87/06/13/219870613.db2.gz	UTVSFEVLDVITQD-LSCVHKIXSA-N	0	0	374.386	-0.171	10	30		FBEERN
C[C@]1(O)C[C@]2(O)C=CC3=C(C(=O)c4cccc(O)c4C3=O)[C@@]2(O)C(=O)[C@@H]1O	ZINC000014689396	211097741	/nfs/dbraw/zinc/09/77/41/211097741.db2.gz	TVRZORMBTKRMAO-GDAAHCPNSA-N	0	0	372.329	-0.816	10	30		FBEERN
N#Cc1c(Br)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c2ncnc(N)c12	ZINC000017426219	211187271	/nfs/dbraw/zinc/18/72/71/211187271.db2.gz	VGLVPHRWFSFJJL-GVYNHYCVSA-N	0	0	370.163	-0.741	10	30		FBEERN
CC(=O)N[C@@H]1C(=NOC(=O)Nc2ccccc2)O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000022046568	483494491	/nfs/dbraw/zinc/49/44/91/483494491.db2.gz	PBLNJFVQMUMOJY-KLOBYLMUSA-N	0	0	353.331	-0.834	10	30		FBEERN
CC(=O)N[C@@H]1C(=NOC(=O)Nc2ccccc2)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000022046573	220375402	/nfs/dbraw/zinc/37/54/02/220375402.db2.gz	PBLNJFVQMUMOJY-VCRSHWSJSA-N	0	0	353.331	-0.834	10	30		FBEERN
CC(=O)N[C@@H]1/C(=N\O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000022046814	483494893	/nfs/dbraw/zinc/49/48/93/483494893.db2.gz	QHLGKFLFCWDLOA-KNNODLASSA-N	0	0	360.319	-0.896	10	30		FBEERN
CC(=O)N[C@@H]1/C(=N\O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000022046828	220375642	/nfs/dbraw/zinc/37/56/42/220375642.db2.gz	QHLGKFLFCWDLOA-ZNPUOLJDSA-N	0	0	360.319	-0.896	10	30		FBEERN
CC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)c2N)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000034164444	484138430	/nfs/dbraw/zinc/13/84/30/484138430.db2.gz	KWUWYLFGHOSANL-RGCMKSIDSA-N	0	0	366.330	-0.339	10	30	in-vitro	FBEERN
C#CCOC[C@@H](O)CN1CCN(Cc2nc(C(=O)NCCC)co2)CC1	ZINC000034677288	518305081	/nfs/dbraw/zinc/30/50/81/518305081.db2.gz	UNIZCUYTKDZKIP-HNNXBMFYSA-N	0	0	364.446	-0.057	10	30		FBEERN
C#CCOC[C@H](O)CN1CCN(Cc2nc(C(=O)NCCC)co2)CC1	ZINC000034677289	518312832	/nfs/dbraw/zinc/31/28/32/518312832.db2.gz	UNIZCUYTKDZKIP-OAHLLOKOSA-N	0	0	364.446	-0.057	10	30		FBEERN
CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000034780580	211621203	/nfs/dbraw/zinc/62/12/03/211621203.db2.gz	PBLNJFVQMUMOJY-KQXJORFHSA-N	0	0	353.331	-0.834	10	30		FBEERN
CC(=O)OC[C@H]1O[C@@H](n2cnc(C#N)n2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000039649826	211710369	/nfs/dbraw/zinc/71/03/69/211710369.db2.gz	IXMTWJNGXZIMAL-FMKGYKFTSA-N	0	0	352.303	-0.526	10	30	in-vitro	FBEERN
CC(=NNC(=N)N)c1cc(C(C)=NNC(=N)N)cc(C(C)=NNC(=N)N)c1	ZINC000042966731	208297548	/nfs/dbraw/zinc/29/75/48/208297548.db2.gz	WOPZMKMWQXUQAJ-IDSPJYEHSA-N	0	0	372.441	-0.692	10	30		FBEERN
CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000044154746	483851718	/nfs/dbraw/zinc/85/17/18/483851718.db2.gz	PBLNJFVQMUMOJY-OTBWQHEJSA-N	0	0	353.331	-0.834	10	30	in-vitro	FBEERN
CC(=O)N[C@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000044154749	483851468	/nfs/dbraw/zinc/85/14/68/483851468.db2.gz	PBLNJFVQMUMOJY-UYZOWNTJSA-N	0	0	353.331	-0.834	10	30	in-vitro	FBEERN
CC(=O)N[C@@H]1C(=NOC(=O)Nc2ccccc2)O[C@@H](CO)[C@H](O)[C@@H]1O	ZINC000077292968	484678505	/nfs/dbraw/zinc/67/85/05/484678505.db2.gz	PBLNJFVQMUMOJY-HMKLVVCRSA-N	0	0	353.331	-0.834	10	30	in-vitro	FBEERN
CC(=O)N[C@@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@@H]1O	ZINC000077292971	484678699	/nfs/dbraw/zinc/67/86/99/484678699.db2.gz	PBLNJFVQMUMOJY-LOEVOYMMSA-N	0	0	353.331	-0.834	10	30	in-vitro	FBEERN
CC(=O)N[C@H]1/C(=N\O)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000100053066	205938262	/nfs/dbraw/zinc/93/82/62/205938262.db2.gz	QHLGKFLFCWDLOA-RWMKSRPCSA-N	0	0	360.319	-0.896	10	30		FBEERN
CC(=O)N[C@@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O	ZINC000100071913	483832317	/nfs/dbraw/zinc/83/23/17/483832317.db2.gz	PBLNJFVQMUMOJY-OTMCUSTQSA-N	0	0	353.331	-0.834	10	30	in-vitro	FBEERN
O=C1C=C(Nc2ccc(N(CCO)CCO)cc2)C(=O)C=C1NCCO	ZINC000100531622	526960048	/nfs/dbraw/zinc/96/00/48/526960048.db2.gz	BZYZOJIGZUACMS-UHFFFAOYSA-N	0	0	361.398	-0.609	10	30		FBEERN
N#CCCN(CCC#N)C(=O)CN1CCN(c2ccc3nncn3n2)CC1	ZINC000106091752	483841374	/nfs/dbraw/zinc/84/13/74/483841374.db2.gz	PGNREHOLQRQJOT-UHFFFAOYSA-N	0	0	367.417	-0.098	10	30		FBEERN
CN(c1c(C#N)c(=O)n(C)c(=O)n1C)[C@@H]1CCCN(c2cccnn2)C1	ZINC000108946295	243146410	/nfs/dbraw/zinc/14/64/10/243146410.db2.gz	LPYLZMGXDFIDRM-GFCCVEGCSA-N	0	0	355.402	-0.149	10	30		FBEERN
CN(c1c(C#N)c(=O)n(C)c(=O)n1C)[C@H]1CCCN(c2cccnn2)C1	ZINC000108946300	243145278	/nfs/dbraw/zinc/14/52/78/243145278.db2.gz	LPYLZMGXDFIDRM-LBPRGKRZSA-N	0	0	355.402	-0.149	10	30		FBEERN
Cc1noc([C@@H](C)N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)n1	ZINC000108947480	243145255	/nfs/dbraw/zinc/14/52/55/243145255.db2.gz	RQLJEEULBQXGDF-SNVBAGLBSA-N	0	0	359.390	-0.470	10	30		FBEERN
Cc1noc([C@H](C)N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)n1	ZINC000108947482	243145810	/nfs/dbraw/zinc/14/58/10/243145810.db2.gz	RQLJEEULBQXGDF-JTQLQIEISA-N	0	0	359.390	-0.470	10	30		FBEERN
CC(=O)N[C@@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000110339007	571311441	/nfs/dbraw/zinc/31/14/41/571311441.db2.gz	PBLNJFVQMUMOJY-PHIBHGKKSA-N	0	0	353.331	-0.834	10	30	in-vitro	FBEERN
CCc1noc([C@@H](C)N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)n1	ZINC000112086405	243155086	/nfs/dbraw/zinc/15/50/86/243155086.db2.gz	CMUJHAYMXIIFLX-LLVKDONJSA-N	0	0	373.417	-0.216	10	30		FBEERN
CCc1noc([C@H](C)N2CCN(c3c(C#N)c(=O)n(C)c(=O)n3C)CC2)n1	ZINC000112086407	535897230	/nfs/dbraw/zinc/89/72/30/535897230.db2.gz	CMUJHAYMXIIFLX-NSHDSACASA-N	0	0	373.417	-0.216	10	30		FBEERN
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H]2CCc3ncnn3C2)cc1	ZINC000112647394	484550862	/nfs/dbraw/zinc/55/08/62/484550862.db2.gz	BRVIZHBMPCXLNL-CYBMUJFWSA-N	0	0	359.411	-0.066	10	30		FBEERN
C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H]2CCc3ncnn3C2)cc1	ZINC000112647396	484550032	/nfs/dbraw/zinc/55/00/32/484550032.db2.gz	BRVIZHBMPCXLNL-ZDUSSCGKSA-N	0	0	359.411	-0.066	10	30		FBEERN
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCc3ncnn3C2)c1	ZINC000112651715	484631170	/nfs/dbraw/zinc/63/11/70/484631170.db2.gz	SMYNQUDVIXWNMV-CYBMUJFWSA-N	0	0	359.411	-0.066	10	30		FBEERN
C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H]2CCc3ncnn3C2)c1	ZINC000112651718	484630686	/nfs/dbraw/zinc/63/06/86/484630686.db2.gz	SMYNQUDVIXWNMV-ZDUSSCGKSA-N	0	0	359.411	-0.066	10	30		FBEERN
N#CCN1CCO[C@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1	ZINC000116884328	483485233	/nfs/dbraw/zinc/48/52/33/483485233.db2.gz	JHPNVXKLIGIYCC-SNVBAGLBSA-N	0	0	355.376	-0.122	10	30		FBEERN
N#CCN1CCO[C@@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1	ZINC000116884330	483485550	/nfs/dbraw/zinc/48/55/50/483485550.db2.gz	JHPNVXKLIGIYCC-JTQLQIEISA-N	0	0	355.376	-0.122	10	30		FBEERN
C#CCN1CCN(C(=O)[C@H](C)NC2=NS(=O)(=O)c3ccccc32)CC1	ZINC000125946045	658872465	/nfs/dbraw/zinc/87/24/65/658872465.db2.gz	HZNGMMHPFCCXPU-ZDUSSCGKSA-N	0	0	360.439	-0.109	10	30		FBEERN
C#CCN1CCN(C(=O)[C@@H](C)NC2=NS(=O)(=O)c3ccccc32)CC1	ZINC000125946225	658872438	/nfs/dbraw/zinc/87/24/38/658872438.db2.gz	HZNGMMHPFCCXPU-CYBMUJFWSA-N	0	0	360.439	-0.109	10	30		FBEERN
CS(=O)(=O)OCc1cc(OS(C)(=O)=O)cc(OS(C)(=O)=O)c1	ZINC000141786432	484069860	/nfs/dbraw/zinc/06/98/60/484069860.db2.gz	VKLXXXSGLAGCBH-UHFFFAOYSA-N	0	0	374.414	-0.160	10	30		FBEERN
CCCCS(=O)(=O)[C@@H](CCOS(C)(=O)=O)COS(C)(=O)=O	ZINC000169319069	206130310	/nfs/dbraw/zinc/13/03/10/206130310.db2.gz	QYKPBKAVFLELCT-JTQLQIEISA-N	0	0	366.479	-0.088	10	30		FBEERN
CCCCS(=O)(=O)[C@H](CCOS(C)(=O)=O)COS(C)(=O)=O	ZINC000169319070	206129772	/nfs/dbraw/zinc/12/97/72/206129772.db2.gz	QYKPBKAVFLELCT-SNVBAGLBSA-N	0	0	366.479	-0.088	10	30		FBEERN
Cc1cc(N2CCC[C@H](Nc3c(C#N)c(=O)n(C)c(=O)n3C)C2=O)n(C)n1	ZINC000172810407	243207938	/nfs/dbraw/zinc/20/79/38/243207938.db2.gz	CAUWGGIHVPXINY-LBPRGKRZSA-N	0	0	371.401	-0.395	10	30		FBEERN
Cc1cc(N2CCC[C@@H](Nc3c(C#N)c(=O)n(C)c(=O)n3C)C2=O)n(C)n1	ZINC000172810412	243209006	/nfs/dbraw/zinc/20/90/06/243209006.db2.gz	CAUWGGIHVPXINY-GFCCVEGCSA-N	0	0	371.401	-0.395	10	30		FBEERN
C#CCNC(=O)CN1CCCN(C(=O)[C@H]2COCCN2CCCC)CC1	ZINC000184378991	484504437	/nfs/dbraw/zinc/50/44/37/484504437.db2.gz	LXKXYVDUKQPAPZ-QGZVFWFLSA-N	0	0	364.490	-0.229	10	30		FBEERN
C#CCNC(=O)CN1CCCN(C(=O)[C@@H]2COCCN2CCCC)CC1	ZINC000184379009	484504211	/nfs/dbraw/zinc/50/42/11/484504211.db2.gz	LXKXYVDUKQPAPZ-KRWDZBQOSA-N	0	0	364.490	-0.229	10	30		FBEERN
N#C[C@H](c1cccs1)N1CCN(C(=O)CN2C[C@H](O)C[C@@H]2CO)CC1	ZINC000185178429	484505619	/nfs/dbraw/zinc/50/56/19/484505619.db2.gz	MHAMANCSRKDOSB-RBSFLKMASA-N	0	0	364.471	-0.116	10	30		FBEERN
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCCNC(=O)[C@@H]3C)CC2)o1	ZINC000189294445	243254486	/nfs/dbraw/zinc/25/44/86/243254486.db2.gz	LZXWEDLHCXQPBQ-LBPRGKRZSA-N	0	0	360.418	-0.286	10	30		FBEERN
Cc1nc(C#N)c(N2CCN(C(=O)CN3CCCNC(=O)[C@H]3C)CC2)o1	ZINC000189294471	243253194	/nfs/dbraw/zinc/25/31/94/243253194.db2.gz	LZXWEDLHCXQPBQ-GFCCVEGCSA-N	0	0	360.418	-0.286	10	30		FBEERN
C=C(C)CS(=O)(=O)NCCCc1nc2c([nH]1)n(C)c(=O)n(C)c2=O	ZINC000222487504	660100887	/nfs/dbraw/zinc/10/08/87/660100887.db2.gz	MFDHCRIDOFFBKG-UHFFFAOYSA-N	0	0	355.420	-0.612	10	30		FBEERN
C=CCS(=O)(=O)N1CCC[C@@H](c2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C1	ZINC000222499122	660100871	/nfs/dbraw/zinc/10/08/71/660100871.db2.gz	QJIDYOOOTUBFHW-SNVBAGLBSA-N	0	0	367.431	-0.345	10	30		FBEERN
C=CCS(=O)(=O)N1CCC[C@H](c2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C1	ZINC000222499164	658928780	/nfs/dbraw/zinc/92/87/80/658928780.db2.gz	QJIDYOOOTUBFHW-JTQLQIEISA-N	0	0	367.431	-0.345	10	30		FBEERN
C=CCS(=O)(=O)N1CCC(c2nc3c([nH]2)n(C)c(=O)n(C)c3=O)CC1	ZINC000222512339	660100920	/nfs/dbraw/zinc/10/09/20/660100920.db2.gz	RVDDUKMGNTWACN-UHFFFAOYSA-N	0	0	367.431	-0.345	10	30		FBEERN
CC(=O)N[C@@H]1C(=NOC(=O)Nc2ccccc2)O[C@H](CO)[C@H](O)[C@H]1O	ZINC000230164453	483904690	/nfs/dbraw/zinc/90/46/90/483904690.db2.gz	PBLNJFVQMUMOJY-KWVWTKBKSA-N	0	0	353.331	-0.834	10	30	in-vitro	FBEERN
CC(=O)OC[C@@H]1O[C@H](n2cnc(C#N)c2N)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000253491018	206584726	/nfs/dbraw/zinc/58/47/26/206584726.db2.gz	KWUWYLFGHOSANL-XPCVCDNBSA-N	0	0	366.330	-0.339	10	30		FBEERN
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(O)[C@H](O)[C@@H](C)[C@@]23O)C1=O	ZINC000254526569	571275395	/nfs/dbraw/zinc/27/53/95/571275395.db2.gz	QGVLYPPODPLXMB-LTXZVMKJSA-N	0	0	364.438	-0.070	10	30		FBEERN
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(O)[C@H](O)[C@H](C)[C@]23O)C1=O	ZINC000254526574	571275454	/nfs/dbraw/zinc/27/54/54/571275454.db2.gz	QGVLYPPODPLXMB-NKVRXXRLSA-N	0	0	364.438	-0.070	10	30		FBEERN
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@@H]3[C@@H]4C(C)(C)[C@]4(O)[C@H](O)[C@H](C)[C@@]23O)C1=O	ZINC000254526578	571275432	/nfs/dbraw/zinc/27/54/32/571275432.db2.gz	QGVLYPPODPLXMB-YVARMGBMSA-N	0	0	364.438	-0.070	10	30		FBEERN
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