smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(C)[C@H](Cc1ccccc1)C(=O)NCCc1ccc(O)c(O)c1	ZINC000122399549	441849069	/nfs/dbraw/zinc/84/90/69/441849069.db2.gz	UESTXVODETUKEA-MRXNPFEDSA-N	0	1	328.412	1.929	10	10		EDCEMN
CC(=O)c1cc(F)cc(C[N@@H+]2C[C@H](N3CCOCC3)[C@@H](C)C2)c1[O-]	ZINC000177256672	442321136	/nfs/dbraw/zinc/32/11/36/442321136.db2.gz	BUZXXFGVOYSVCQ-SJCJKPOMSA-N	0	1	336.407	1.886	10	10		EDCEMN
CC(=O)c1cc(F)cc(C[N@H+]2C[C@H](N3CCOCC3)[C@@H](C)C2)c1[O-]	ZINC000177256672	442321138	/nfs/dbraw/zinc/32/11/38/442321138.db2.gz	BUZXXFGVOYSVCQ-SJCJKPOMSA-N	0	1	336.407	1.886	10	10		EDCEMN
CC(=O)c1cc(F)cc(CN2C[C@H](N3CCOCC3)[C@@H](C)C2)c1O	ZINC000177256672	442321139	/nfs/dbraw/zinc/32/11/39/442321139.db2.gz	BUZXXFGVOYSVCQ-SJCJKPOMSA-N	0	1	336.407	1.886	10	10		EDCEMN
C[C@@H](O)C[N@H+]1CCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@H]1C	ZINC000120600448	442102083	/nfs/dbraw/zinc/10/20/83/442102083.db2.gz	OETNQIVJTMWVJP-GHMZBOCLSA-N	0	1	343.811	1.841	10	10		EDCEMN
CC(=O)c1cc(F)cc(C[N@H+]2C[C@@H](C)[C@H](N3CCOCC3)C2)c1[O-]	ZINC000246300619	249307841	/nfs/dbraw/zinc/30/78/41/249307841.db2.gz	BUZXXFGVOYSVCQ-SJKOYZFVSA-N	0	1	336.407	1.886	10	10		EDCEMN
CC(=O)c1cc(F)cc(C[N@@H+]2C[C@@H](C)[C@H](N3CCOCC3)C2)c1[O-]	ZINC000246300619	249307844	/nfs/dbraw/zinc/30/78/44/249307844.db2.gz	BUZXXFGVOYSVCQ-SJKOYZFVSA-N	0	1	336.407	1.886	10	10		EDCEMN
CC(=O)c1cc(F)cc(CN2C[C@@H](C)[C@H](N3CCOCC3)C2)c1O	ZINC000246300619	249307847	/nfs/dbraw/zinc/30/78/47/249307847.db2.gz	BUZXXFGVOYSVCQ-SJKOYZFVSA-N	0	1	336.407	1.886	10	10		EDCEMN
CC[C@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)CCN1CCOC	ZINC000181096709	442680134	/nfs/dbraw/zinc/68/01/34/442680134.db2.gz	CFNUBAYAWQZMBR-ZKKXHLJNSA-N	0	1	334.416	1.680	10	10		EDCEMN
CC[C@H]([NH2+]CCS(N)(=O)=O)c1cc(Br)ccc1[O-]	ZINC000036745284	213116049	/nfs/dbraw/zinc/11/60/49/213116049.db2.gz	IYZZWQSIXOLLMR-JTQLQIEISA-N	0	1	337.239	1.484	10	10		EDCEMN
CN(C)c1ccc(CNC(=O)CN2CC[C@]3(O)CCCC[C@H]3C2)cc1	ZINC000247491912	249317225	/nfs/dbraw/zinc/31/72/25/249317225.db2.gz	ZPTSVIUIMCNJLQ-FXAWDEMLSA-N	0	1	345.487	1.996	10	10		EDCEMN
CN(C)c1ccc(CN2CCN(c3ccc4nncn4n3)CC2)cc1	ZINC000120463591	442077017	/nfs/dbraw/zinc/07/70/17/442077017.db2.gz	STMCFZIFKICCCG-UHFFFAOYSA-N	0	1	337.431	1.513	10	10		EDCEMN
CC[C@@H]([NH2+]CCS(N)(=O)=O)c1cc(Br)ccc1[O-]	ZINC000036745285	213116183	/nfs/dbraw/zinc/11/61/83/213116183.db2.gz	IYZZWQSIXOLLMR-SNVBAGLBSA-N	0	1	337.239	1.484	10	10		EDCEMN
CN(C)c1ccc(CNC(=O)CN2CC[N@H+]3CCCC[C@@H]3C2)cc1	ZINC000172802756	442545814	/nfs/dbraw/zinc/54/58/14/442545814.db2.gz	NVJPZWYFDYLVSN-GOSISDBHSA-N	0	1	330.476	1.539	10	10		EDCEMN
CN(C)c1ccc(CNC(=O)CN2CCN3CCCC[C@@H]3C2)cc1	ZINC000172802756	442545821	/nfs/dbraw/zinc/54/58/21/442545821.db2.gz	NVJPZWYFDYLVSN-GOSISDBHSA-N	0	1	330.476	1.539	10	10		EDCEMN
CN(C)c1ccc(CN(C)C(=O)CN2CCN3CCCC[C@H]3C2)cc1	ZINC000248334912	442887309	/nfs/dbraw/zinc/88/73/09/442887309.db2.gz	GITJPJZGKAGKIK-IBGZPJMESA-N	0	1	344.503	1.881	10	10		EDCEMN
CCN1CCN(c2ccc(CNC(=O)[C@@H](C)COC)cc2F)CC1	ZINC000106702705	595378859	/nfs/dbraw/zinc/37/88/59/595378859.db2.gz	AGGGCSRRDAFJMM-AWEZNQCLSA-N	0	1	337.439	1.866	10	10		EDCEMN
COc1cccc(C[N@H+]2CCCN(Cc3noc(C)n3)CC2)c1O	ZINC000127921240	442234093	/nfs/dbraw/zinc/23/40/93/442234093.db2.gz	CZICRNNIPCZSAG-UHFFFAOYSA-N	0	1	332.404	1.800	10	10		EDCEMN
CCOc1ccc(C=C2C(=O)N(c3nn[nH]n3)N=C2C)cc1OC	ZINC000005959601	440974576	/nfs/dbraw/zinc/97/45/76/440974576.db2.gz	PDBKWJJTDAHEQZ-YRNVUSSQSA-N	0	1	328.332	1.413	10	10		EDCEMN
C[C@H](O)C[N@H+]1CCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@H]1C	ZINC000245753439	443247776	/nfs/dbraw/zinc/24/77/76/443247776.db2.gz	OETNQIVJTMWVJP-MNOVXSKESA-N	0	1	343.811	1.841	10	10		EDCEMN
Cc1nc([C@H]2CN(C(=O)NCc3ccc(N(C)C)cc3)CCO2)n[nH]1	ZINC000175323296	697734384	/nfs/dbraw/zinc/73/43/84/697734384.db2.gz	YHCAMOIRLJFEET-OAHLLOKOSA-N	0	1	344.419	1.462	10	10		EDCEMN
O=C1c2cc3c(c(O)c2C(=O)c2c(O)cc(O)cc21)[C@@H]1CCO[C@@H]1O3	ZINC000006091287	560205088	/nfs/dbraw/zinc/20/50/88/560205088.db2.gz	BABJNKGTTYCTOO-ULCDLSAGSA-N	0	1	340.287	1.801	10	10	in-vitro	EDCEMN
CC[C@H]1CN(C(=O)NCc2ccc(N(C)C)cc2)CCN1C[C@@H](C)O	ZINC000173270152	442637104	/nfs/dbraw/zinc/63/71/04/442637104.db2.gz	RJMHPBGBTDQRSV-WBVHZDCISA-N	0	1	348.491	1.739	10	10		EDCEMN
CC[C@H](O)CN1CCN(Cc2cc(Cl)cc(OC)c2O)CC1	ZINC000184691318	443061145	/nfs/dbraw/zinc/06/11/45/443061145.db2.gz	SKQXVHAPLNUJER-AWEZNQCLSA-N	0	1	328.840	1.943	10	10		EDCEMN
CN(C)c1ccc(CNC(=O)CN2CC[C@@]3(O)CCCC[C@@H]3C2)cc1	ZINC000140480525	491018059	/nfs/dbraw/zinc/01/80/59/491018059.db2.gz	ZPTSVIUIMCNJLQ-XLIONFOSSA-N	0	1	345.487	1.996	10	10		EDCEMN
Cc1nc([C@@H]2CN(C(=O)NCc3ccc(N(C)C)cc3)CCO2)n[nH]1	ZINC000175323282	697734299	/nfs/dbraw/zinc/73/42/99/697734299.db2.gz	YHCAMOIRLJFEET-HNNXBMFYSA-N	0	1	344.419	1.462	10	10		EDCEMN
CN(C)c1ccc(CNC(=O)CN2CC[C@@]3(O)CCCC[C@H]3C2)cc1	ZINC000247491919	249317210	/nfs/dbraw/zinc/31/72/10/249317210.db2.gz	ZPTSVIUIMCNJLQ-PXNSSMCTSA-N	0	1	345.487	1.996	10	10		EDCEMN
COc1cccc(C[N@H+]2CCCN(Cc3cnn(C)c3)CC2)c1O	ZINC000121582831	441735589	/nfs/dbraw/zinc/73/55/89/441735589.db2.gz	VEQIZMBSGCRLLO-UHFFFAOYSA-N	0	1	330.432	1.842	10	10		EDCEMN
CC(=O)c1cc(F)cc(C[N@H+]2C[C@@H](C)[C@@H](N3CCOCC3)C2)c1[O-]	ZINC000177256654	442321152	/nfs/dbraw/zinc/32/11/52/442321152.db2.gz	BUZXXFGVOYSVCQ-PXAZEXFGSA-N	0	1	336.407	1.886	10	10		EDCEMN
CC(=O)c1cc(F)cc(C[N@@H+]2C[C@@H](C)[C@@H](N3CCOCC3)C2)c1[O-]	ZINC000177256654	442321154	/nfs/dbraw/zinc/32/11/54/442321154.db2.gz	BUZXXFGVOYSVCQ-PXAZEXFGSA-N	0	1	336.407	1.886	10	10		EDCEMN
CC(=O)c1cc(F)cc(CN2C[C@@H](C)[C@@H](N3CCOCC3)C2)c1O	ZINC000177256654	442321156	/nfs/dbraw/zinc/32/11/56/442321156.db2.gz	BUZXXFGVOYSVCQ-PXAZEXFGSA-N	0	1	336.407	1.886	10	10		EDCEMN
O=[N+]([O-])c1cc(Cl)cc(C[N@H+]2CC[C@@H](N3CCOCC3)C2)c1[O-]	ZINC000120992369	442162541	/nfs/dbraw/zinc/16/25/41/442162541.db2.gz	ICLFABVPZQIDCL-CYBMUJFWSA-N	0	1	341.795	1.860	10	10		EDCEMN
COc1ccc(N2CCN(CCCNC(=O)N[C@H]3C[C@H]3C)CC2)cc1	ZINC000170806281	442266422	/nfs/dbraw/zinc/26/64/22/442266422.db2.gz	HEYGEZGQIHGOAX-QAPCUYQASA-N	0	1	346.475	1.915	10	10		EDCEMN
COc1ccc(N2CCN(CCCNC(=O)N[C@@H]3C[C@@H]3C)CC2)cc1	ZINC000170806286	442267244	/nfs/dbraw/zinc/26/72/44/442267244.db2.gz	HEYGEZGQIHGOAX-MAUKXSAKSA-N	0	1	346.475	1.915	10	10		EDCEMN
CCOc1ccnc(N2CCN(Cc3cc(OC)ccc3O)CC2)n1	ZINC000180110347	442543590	/nfs/dbraw/zinc/54/35/90/442543590.db2.gz	ADDWJDMPJQZPON-UHFFFAOYSA-N	0	1	344.415	1.912	10	10		EDCEMN
CCn1ncc(/C=C2\SC(N3CC[N@H+]4CCC[C@H]4C3)=NC2=O)c1C	ZINC000254837992	443077295	/nfs/dbraw/zinc/07/72/95/443077295.db2.gz	BALSVSAAXAKYOL-BUYRESAOSA-N	0	1	345.472	1.962	10	10		EDCEMN
CCn1ncc(/C=C2\SC(N3CCN4CCC[C@H]4C3)=NC2=O)c1C	ZINC000254837992	443077298	/nfs/dbraw/zinc/07/72/98/443077298.db2.gz	BALSVSAAXAKYOL-BUYRESAOSA-N	0	1	345.472	1.962	10	10		EDCEMN
Cc1nc([C@@H]2CN(Cc3ccc(N4CCOCC4)cc3)CCO2)n[nH]1	ZINC000180109856	442542447	/nfs/dbraw/zinc/54/24/47/442542447.db2.gz	JZIREPTYKQXNFI-KRWDZBQOSA-N	0	1	343.431	1.523	10	10		EDCEMN
CC[C@@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)CCN1CCOC	ZINC000181096692	442680264	/nfs/dbraw/zinc/68/02/64/442680264.db2.gz	CFNUBAYAWQZMBR-KEDPEKRHSA-N	0	1	334.416	1.680	10	10		EDCEMN
COc1ccc2ccc(O)c(CN3C[C@@H](C)O[C@H](C(N)=O)C3)c2c1	ZINC000120220488	596345209	/nfs/dbraw/zinc/34/52/09/596345209.db2.gz	IXBSASHKJAKCBH-DIFFPNOSSA-N	0	1	330.384	1.629	10	10		EDCEMN
COC[C@H](C)C(=O)NCCCN1CCN(c2ccc(OC)cc2)CC1	ZINC000103428408	532958073	/nfs/dbraw/zinc/95/80/73/532958073.db2.gz	ZSIHYTCQJLHJBH-INIZCTEOSA-N	0	1	349.475	1.606	10	10		EDCEMN
Cc1nc([C@H]2CN(Cc3ccc(N4CCOCC4)cc3)CCO2)n[nH]1	ZINC000180109872	442543018	/nfs/dbraw/zinc/54/30/18/442543018.db2.gz	JZIREPTYKQXNFI-QGZVFWFLSA-N	0	1	343.431	1.523	10	10		EDCEMN
COc1cccc(CN2CCN(c3ccc4nncn4n3)CC2)c1O	ZINC000120497370	442083682	/nfs/dbraw/zinc/08/36/82/442083682.db2.gz	GLWMHLMDPNAFPJ-UHFFFAOYSA-N	0	1	340.387	1.161	10	10		EDCEMN
Cc1nc(CN2CCCN(Cc3cc4c(cc3O)OCO4)CC2)no1	ZINC000127970061	442237069	/nfs/dbraw/zinc/23/70/69/442237069.db2.gz	VQAOZBPLHPLDTL-UHFFFAOYSA-N	0	1	346.387	1.520	10	10		EDCEMN
CC(=O)c1cc(F)cc(CN2CCO[C@H](c3n[nH]c(C)n3)C2)c1O	ZINC000175742987	527209893	/nfs/dbraw/zinc/20/98/93/527209893.db2.gz	KUOFGHFZVPMVRM-AWEZNQCLSA-N	0	1	334.351	1.734	10	10		EDCEMN
CCN1CCN(c2ccc(CNC(=O)[C@H](C)COC)cc2F)CC1	ZINC000106702708	595378672	/nfs/dbraw/zinc/37/86/72/595378672.db2.gz	AGGGCSRRDAFJMM-CQSZACIVSA-N	0	1	337.439	1.866	10	10		EDCEMN
C[C@@H](O)C[N@H+]1CCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@@H]1C	ZINC000120600587	442101978	/nfs/dbraw/zinc/10/19/78/442101978.db2.gz	OETNQIVJTMWVJP-WDEREUQCSA-N	0	1	343.811	1.841	10	10		EDCEMN
O=C1c2cc3c(c(O)c2C(=O)c2c(O)cc(O)cc21)[C@@H]1C=CO[C@@H]1O3	ZINC000005372224	560201492	/nfs/dbraw/zinc/20/14/92/560201492.db2.gz	SJNDYXPJRUTLNW-ULCDLSAGSA-N	0	1	338.271	1.925	10	10	in-vitro	EDCEMN
CN(C)c1ccc(CNC(=O)CN2CC[C@@H](c3cnn(C)c3)C2)cc1	ZINC000116312900	441811145	/nfs/dbraw/zinc/81/11/45/441811145.db2.gz	JZDGKTIPXCNAFD-MRXNPFEDSA-N	0	1	341.459	1.592	10	10		EDCEMN
CSc1ncc(/C=C2\C(=O)NC(=O)N(Cc3ccco3)C2=O)cn1	ZINC000001439793	440846291	/nfs/dbraw/zinc/84/62/91/440846291.db2.gz	DLLNCBVDNCKVLS-VZUCSPMQSA-N	0	1	344.352	1.454	10	10		EDCEMN
CN(C)c1ccc(CNC(=O)CN2CC[C@]3(O)CCCC[C@@H]3C2)cc1	ZINC000140480353	441840410	/nfs/dbraw/zinc/84/04/10/441840410.db2.gz	ZPTSVIUIMCNJLQ-YLJYHZDGSA-N	0	1	345.487	1.996	10	10		EDCEMN
C[C@H](O)C[N@H+]1CCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@@H]1C	ZINC000245753445	443247720	/nfs/dbraw/zinc/24/77/20/443247720.db2.gz	OETNQIVJTMWVJP-QWRGUYRKSA-N	0	1	343.811	1.841	10	10		EDCEMN
CO[C@@H]1C[C@@H](c2nnc[nH]2)N(Cc2ccc(N3CCOCC3)cc2)C1	ZINC000794026183	580865885	/nfs/dbraw/zinc/86/58/85/580865885.db2.gz	ITIKUBFPHYMBAU-SJORKVTESA-N	0	1	343.431	1.603	10	10		EDCEMN
CC[C@@H]1CN(C(=O)/C=C/c2ccc(O)c(O)c2)CCN1C[C@@H](C)O	ZINC000181133358	442681329	/nfs/dbraw/zinc/68/13/29/442681329.db2.gz	DKMFXTAGDICOQI-RLWBPUTGSA-N	0	1	334.416	1.415	10	10		EDCEMN