smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc2[nH+]c(N3CCN(C(=O)[C@H]4O[C@@H]4c4ccccc4)CC3)nc(N)c2cc1OC	ZINC000025963667	563027706	/nfs/dbraw/zinc/02/77/06/563027706.db2.gz	HCCHLOLDFKYQCN-UXHICEINSA-N	1	1	435.484	2.018	1	30		IEEFMO
Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@H+](C)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000029129140	563075352	/nfs/dbraw/zinc/07/53/52/563075352.db2.gz	MUYREESVDCFSSL-RBBKRZOGSA-N	1	1	434.496	2.288	1	30		IEEFMO
CN(O)C(=O)c1cc2c(C[N@@H+]3CCC[C@H]3C(N)=O)cn(Cc3ccc(F)cc3)c2cn1	ZINC000035997754	563090595	/nfs/dbraw/zinc/09/05/95/563090595.db2.gz	XGYYVDZJWSDWDE-IBGZPJMESA-N	1	1	425.464	2.135	1	30	investigational	IEEFMO
CN(O)C(=O)c1cc2c(C[N@H+]3CCC[C@H]3C(N)=O)cn(Cc3ccc(F)cc3)c2cn1	ZINC000035997754	563090596	/nfs/dbraw/zinc/09/05/96/563090596.db2.gz	XGYYVDZJWSDWDE-IBGZPJMESA-N	1	1	425.464	2.135	1	30	investigational	IEEFMO
COc1cc2c(cc1OC)[C@@H](C(C)(C)C)N(C(=O)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N)CC2	ZINC000028472586	563055552	/nfs/dbraw/zinc/05/55/52/563055552.db2.gz	ZSJKSZUPBSMUPV-ZJBJCVSYSA-N	1	1	442.560	2.408	1	30		IEEFMO
C[N@@H+]1CCc2c(sc3ncn(CCN4CCN(c5ccccc5C#N)CC4)c(=O)c32)C1	ZINC000028529982	563057455	/nfs/dbraw/zinc/05/74/55/563057455.db2.gz	FREWUHPTJYJHEV-UHFFFAOYSA-N	1	1	434.569	2.140	1	30		IEEFMO
C[N@H+]1CCc2c(sc3ncn(CCN4CCN(c5ccccc5C#N)CC4)c(=O)c32)C1	ZINC000028529982	563057456	/nfs/dbraw/zinc/05/74/56/563057456.db2.gz	FREWUHPTJYJHEV-UHFFFAOYSA-N	1	1	434.569	2.140	1	30		IEEFMO
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C#N)cn4)CC3)C[N@@H+](C)[C@@H]1C2	ZINC000028950321	563069511	/nfs/dbraw/zinc/06/95/11/563069511.db2.gz	UBKRRUJKVYCFGQ-MQSCRBSSSA-N	1	1	445.567	2.346	1	30		IEEFMO
C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(=O)c1cccc(O)c1)[C@@H]3O5	ZINC000095555335	563181281	/nfs/dbraw/zinc/18/12/81/563181281.db2.gz	CXONYIWQLLTLGQ-HJUABUFYSA-N	1	1	448.519	2.237	1	30		IEEFMO
COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CC[NH+](C)CC2)c1	ZINC000095583465	563188308	/nfs/dbraw/zinc/18/83/08/563188308.db2.gz	ZIYQBTVQWQURSW-LJQANCHMSA-N	1	1	430.512	2.314	1	30		IEEFMO
CC1=CC=CN2C(=O)C(=CC3SC(=S)NC3=O)C(=NCCC[NH+]3CCOCC3)N=C12	ZINC000013638973	562998444	/nfs/dbraw/zinc/99/84/44/562998444.db2.gz	CMHQEIAKIOUHDD-NUOPWSFOSA-N	1	1	445.570	2.356	1	30		IEEFMO
COc1cc2c(cc1OC)[C@@H](C(C)C)N(C(=O)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N)CC2	ZINC000028477085	563055823	/nfs/dbraw/zinc/05/58/23/563055823.db2.gz	SZJRQDUCFNDXRI-SGXKBVARSA-N	1	1	428.533	2.018	1	30		IEEFMO
COc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCC[NH2+]CC2)c1	ZINC000095583974	563188569	/nfs/dbraw/zinc/18/85/69/563188569.db2.gz	JZHPEABSOPCURD-IBGZPJMESA-N	1	1	430.512	2.362	1	30		IEEFMO
CC1(C)Oc2ccc(C#N)cc2[C@@H](NC(=NC#N)N2CC[NH+](Cc3ccccc3)CC2)[C@@H]1O	ZINC000027998618	563049184	/nfs/dbraw/zinc/04/91/84/563049184.db2.gz	CSELEDDLGTZKNT-PKTZIBPZSA-N	1	1	444.539	2.376	1	30		IEEFMO
COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CC[NH+](C)CC2)c1	ZINC000095583466	563188328	/nfs/dbraw/zinc/18/83/28/563188328.db2.gz	ZIYQBTVQWQURSW-IBGZPJMESA-N	1	1	430.512	2.314	1	30		IEEFMO
COc1cc2[nH+]c(N3CCN(C(=O)/C=C/C(=O)c4ccccc4)CC3)nc(N)c2cc1OC	ZINC000025963680	563027689	/nfs/dbraw/zinc/02/76/89/563027689.db2.gz	DZZRILBQFKPYLY-CMDGGOBGSA-N	1	1	447.495	2.317	1	30		IEEFMO
C[NH+]1CCN(CCCCN2C(=O)CN(N=C3CCOc4ccc(Cl)cc43)C2=O)CC1	ZINC000040914747	563111282	/nfs/dbraw/zinc/11/12/82/563111282.db2.gz	HCCQMWRXEKOJGI-PTGBLXJZSA-N	1	1	433.940	2.118	1	30		IEEFMO
COc1cc2c(cc1OC)[C@H](C(C)(C)C)N(C(=O)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N)CC2	ZINC000028472581	563055560	/nfs/dbraw/zinc/05/55/60/563055560.db2.gz	ZSJKSZUPBSMUPV-SGXKBVARSA-N	1	1	442.560	2.408	1	30		IEEFMO
CN(O)C(=O)c1cc2c(C[N@@H+]3CCC[C@@H]3C(N)=O)cn(Cc3ccc(F)cc3)c2cn1	ZINC000064559600	563156086	/nfs/dbraw/zinc/15/60/86/563156086.db2.gz	XGYYVDZJWSDWDE-LJQANCHMSA-N	1	1	425.464	2.135	1	30	investigational	IEEFMO
CN(O)C(=O)c1cc2c(C[N@H+]3CCC[C@@H]3C(N)=O)cn(Cc3ccc(F)cc3)c2cn1	ZINC000064559600	563156088	/nfs/dbraw/zinc/15/60/88/563156088.db2.gz	XGYYVDZJWSDWDE-LJQANCHMSA-N	1	1	425.464	2.135	1	30	investigational	IEEFMO
COc1ccc(S(=O)(=O)C2(C(=O)NO)CC[NH+](CCCc3ccccc3)CC2)cc1	ZINC000013520987	562991288	/nfs/dbraw/zinc/99/12/88/562991288.db2.gz	FTWZRZIOCFAVKU-UHFFFAOYSA-N	1	1	432.542	2.442	1	30		IEEFMO
C=C1[NH2+][C@]2(C(=O)COC(C)=O)[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1	ZINC000013831152	563011152	/nfs/dbraw/zinc/01/11/52/563011152.db2.gz	DYKRHHVKWGIGPY-GRMWVWQJSA-N	1	1	441.524	2.206	1	30		IEEFMO
N#Cc1c[nH]c(C(=O)Nc2ccc(C3CC[NH2+]CC3)cc2C2=CCS(=O)(=O)CC2)n1	ZINC000029046720	563072626	/nfs/dbraw/zinc/07/26/26/563072626.db2.gz	IRZATOLKYBKBAO-UHFFFAOYSA-N	1	1	425.514	2.203	1	30		IEEFMO
C#CC[N@H+](CCN1CCN(c2ccccc2OC)CC1)[C@@H]1CCc2nc(N)sc2C1	ZINC000040893502	563110178	/nfs/dbraw/zinc/11/01/78/563110178.db2.gz	GUCAXHFLECNGRL-GOSISDBHSA-N	1	1	425.602	2.349	1	30	in-vivo	IEEFMO
C[C@@]1(c2cc(NC(=O)c3ccn(C(F)F)n3)ccc2F)Cn2c(C#N)cnc2C(=[NH2+])N1	ZINC000095578832	563186876	/nfs/dbraw/zinc/18/68/76/563186876.db2.gz	CZPMAKMWNUPPAW-IBGZPJMESA-N	1	1	428.378	2.372	1	30		IEEFMO
COc1cc2[nH+]c(N3CCN(C(=O)[C@H]4O[C@H]4c4ccccc4)CC3)nc(N)c2cc1OC	ZINC000025963676	563027733	/nfs/dbraw/zinc/02/77/33/563027733.db2.gz	HCCHLOLDFKYQCN-PMACEKPBSA-N	1	1	435.484	2.018	1	30		IEEFMO
CS(=O)(=O)ONC(=N)CCCCCCCCCCCCC(=[NH2+])NOS(C)(=O)=O	ZINC000049867661	563140404	/nfs/dbraw/zinc/14/04/04/563140404.db2.gz	YDMXVZMILUDQPW-UHFFFAOYSA-N	1	1	442.604	2.374	1	30		IEEFMO
CC(=O)NCc1cccc(-c2csc(NC(=[NH2+])NCCNC(=O)c3ccccc3)n2)c1	ZINC000026987856	563038696	/nfs/dbraw/zinc/03/86/96/563038696.db2.gz	HNILUBWECDHYCN-UHFFFAOYSA-N	1	1	436.541	2.412	1	30		IEEFMO
COc1cc2[nH+]c(N3CCN(C(=O)[C@@H]4O[C@@H]4c4ccccc4)CC3)nc(N)c2cc1OC	ZINC000025963662	563027588	/nfs/dbraw/zinc/02/75/88/563027588.db2.gz	HCCHLOLDFKYQCN-WOJBJXKFSA-N	1	1	435.484	2.018	1	30		IEEFMO
C=C(CO[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5)C(=O)OC	ZINC000013724983	563001323	/nfs/dbraw/zinc/00/13/23/563001323.db2.gz	ZLKXBHFJETUNMU-WXIYZNRCSA-N	1	1	441.524	2.071	1	30		IEEFMO
COC(=O)c1ccccc1N1CCC(O)(CNc2[nH+]ccc(C)c2NC(=O)CC#N)CC1	ZINC000028352530	563053226	/nfs/dbraw/zinc/05/32/26/563053226.db2.gz	SJXQJZNXMLGNFQ-UHFFFAOYSA-N	1	1	437.500	2.472	1	30		IEEFMO
Cc1cc(OCCCO[NH+]=C(N)N)cc(OS(=O)(=O)c2cccc3c2NCCC3)c1	ZINC000013489457	562989851	/nfs/dbraw/zinc/98/98/51/562989851.db2.gz	NQYMEHAKUYRQEP-UHFFFAOYSA-N	1	1	434.518	2.095	1	30		IEEFMO
Cc1cc(OCCCO[NH+]=C(N)N)cc(OS(=O)(=O)c2cccc3cccnc32)c1	ZINC000013489455	562989908	/nfs/dbraw/zinc/98/99/08/562989908.db2.gz	LJKJQNLEYFOZHU-UHFFFAOYSA-N	1	1	430.486	2.285	1	30		IEEFMO
COc1cc2[nH+]c(N3CCN(C(=O)[C@@H]4O[C@H]4c4ccccc4)CC3)nc(N)c2cc1OC	ZINC000025963672	563027730	/nfs/dbraw/zinc/02/77/30/563027730.db2.gz	HCCHLOLDFKYQCN-VQTJNVASSA-N	1	1	435.484	2.018	1	30		IEEFMO
COc1cc2c(cc1OC)[C@H](C(C)C)N(C(=O)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N)CC2	ZINC000028477082	563055853	/nfs/dbraw/zinc/05/58/53/563055853.db2.gz	SZJRQDUCFNDXRI-ZJBJCVSYSA-N	1	1	428.533	2.018	1	30		IEEFMO
COc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCC[NH2+]CC2)c1	ZINC000095583975	563188515	/nfs/dbraw/zinc/18/85/15/563188515.db2.gz	JZHPEABSOPCURD-LJQANCHMSA-N	1	1	430.512	2.362	1	30		IEEFMO
Cn1cc(-c2nc3cnc(N4CC[NH+](C)CC4)nc3n(CCC#N)c2=O)c2ccccc21	ZINC000004239139	132271229	/nfs/dbraw/zinc/27/12/29/132271229.db2.gz	ZGFRLIQCUMEASM-UHFFFAOYSA-N	1	1	428.500	2.011	1	30		IEEFMO
Cc1cc(OCCCO[NH+]=C(N)N)cc(OS(=O)(=O)c2cccc3cnccc32)c1	ZINC000013489456	562989878	/nfs/dbraw/zinc/98/98/78/562989878.db2.gz	MUPVGVBOUNXYGB-UHFFFAOYSA-N	1	1	430.486	2.285	1	30		IEEFMO
C#CC[N@H+](CCN1CCN(c2ccccc2OC)CC1)[C@H]1CCc2nc(N)sc2C1	ZINC000040893505	563110191	/nfs/dbraw/zinc/11/01/91/563110191.db2.gz	GUCAXHFLECNGRL-SFHVURJKSA-N	1	1	425.602	2.349	1	30	in-vivo	IEEFMO
C=CC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)CC[C@@H](NC(=O)c1cccc(N)c1)[C@@H]3O5	ZINC000095556820	563181615	/nfs/dbraw/zinc/18/16/15/563181615.db2.gz	ANIPKBHQLXNORM-HJUABUFYSA-N	1	1	447.535	2.113	1	30		IEEFMO