smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCC2)CC[N@@H+](C2CCCCC2)C1	ZINC000028817779	563064796	/nfs/dbraw/zinc/06/47/96/563064796.db2.gz	GEDVFTFVEUZPMM-BWKNWUBXSA-N	1	1	444.620	2.849	1	30		IFEFMO
N#C[C@@]1(NC(=O)[C@@H](CC(=O)N2CCOCC2)CC2CCCC2)CC[N@H+](C2CCCCC2)C1	ZINC000028817779	563064797	/nfs/dbraw/zinc/06/47/97/563064797.db2.gz	GEDVFTFVEUZPMM-BWKNWUBXSA-N	1	1	444.620	2.849	1	30		IFEFMO
CN1CC[NH+](Cc2ccc(CCNC(=O)c3cnc(C#N)nc3NCC(C)(C)C)cc2)CC1	ZINC000023360196	563027034	/nfs/dbraw/zinc/02/70/34/563027034.db2.gz	GASCFELIQZXIAB-UHFFFAOYSA-N	1	1	449.603	2.526	1	30		IFEFMO
CCN(CC)CC[NH+]=C(NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1	ZINC000066079794	563157873	/nfs/dbraw/zinc/15/78/73/563157873.db2.gz	NVNHXHHENPVCRD-UHFFFAOYSA-N	1	1	441.363	2.826	1	30		IFEFMO
Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C(=O)NO)[NH+](C)C)C3=O)cc2)c2ccccc2n1	ZINC000013490345	562990228	/nfs/dbraw/zinc/99/02/28/562990228.db2.gz	LKSPKYMQSGHZEA-GGAORHGYSA-N	1	1	448.523	2.911	1	30		IFEFMO
N#Cc1ccc2c(c1)NC(=O)[C@H]2c1ncnc2cc(OCCC[NH+]3CCOCC3)ccc21	ZINC000013560309	562994187	/nfs/dbraw/zinc/99/41/87/562994187.db2.gz	DKBVYQIECVHAPR-JOCHJYFZSA-N	1	1	429.480	2.687	1	30		IFEFMO
COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1[C@@H]([N@@H+](C)CC#CCO)CC2	ZINC000020805153	563025133	/nfs/dbraw/zinc/02/51/33/563025133.db2.gz	GCPWRAPSDFLJDR-IBGZPJMESA-N	1	1	439.508	2.663	3	30		IFEFMO
C=CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(I)cc(OC)c1OC	ZINC000028876493	563067648	/nfs/dbraw/zinc/06/76/48/563067648.db2.gz	YSQJEBUGELTUQM-ZDUSSCGKSA-N	1	1	430.286	2.689	1	30		IFEFMO
Cn1cncc1[C@@H](OCc1ccc(C#N)c(N2CC[NH+](C)CC2)n1)c1ccc(C#N)cc1	ZINC000013489594	562990022	/nfs/dbraw/zinc/99/00/22/562990022.db2.gz	BZPUIQDRTMTNME-QHCPKHFHSA-N	1	1	427.512	2.616	1	30		IFEFMO
Cc1ccc(Oc2ccc(N(C[C@H]([NH2+]CC(C)C)C(=O)NO)S(C)(=O)=O)cc2)cc1	ZINC000029039713	563071915	/nfs/dbraw/zinc/07/19/15/563071915.db2.gz	NLCRRRBETNPQLX-FQEVSTJZSA-N	1	1	435.546	2.673	1	30		IFEFMO
C=CC[N@H+](Cc1ccc(C(=O)OC)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043070550	563118109	/nfs/dbraw/zinc/11/81/09/563118109.db2.gz	OKFCXJQKVWKHNU-HSZRJFAPSA-N	1	1	442.466	2.919	1	30		IFEFMO
C[C@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2ccncc2)Oc2ncc(C#CC3CC3)cc2C1=O	ZINC000061922525	563149373	/nfs/dbraw/zinc/14/93/73/563149373.db2.gz	PZOVVHZKRXAXNY-GLDPYIMESA-N	1	1	448.567	2.590	3	30		IFEFMO
C/C(CCN1CCCc2[nH+]c(C)c(C)cc21)=N\O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1	ZINC000007998373	533416764	/nfs/dbraw/zinc/41/67/64/533416764.db2.gz	JLEQORXXZYRQSC-HOEVIXKPSA-N	1	1	428.537	2.519	1	30		IFEFMO
Cc1ccc(Oc2ccc(N(C[C@H]([NH2+]C3CCCC3)C(=O)NO)S(C)(=O)=O)cc2)cc1	ZINC000029039715	563071937	/nfs/dbraw/zinc/07/19/37/563071937.db2.gz	AIVGSEYFSRMFJB-NRFANRHFSA-N	1	1	447.557	2.960	1	30		IFEFMO
COc1cc2[nH+]c(N3CCN(C(=S)NC4CCCCC4)CC3)nc(N)c2cc1OC	ZINC000025962767	563027579	/nfs/dbraw/zinc/02/75/79/563027579.db2.gz	NJQZMRWOOJIQAI-UHFFFAOYSA-N	1	1	430.578	2.970	1	30		IFEFMO
CCSCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCCCO[NH+]=C(N)N)c1	ZINC000027201141	563040631	/nfs/dbraw/zinc/04/06/31/563040631.db2.gz	CJIJRVWYBKLSFM-UHFFFAOYSA-N	1	1	434.562	2.957	1	30		IFEFMO
C=CC[N@H+](Cc1ccc(C(=O)OC)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000043070554	563118104	/nfs/dbraw/zinc/11/81/04/563118104.db2.gz	OKFCXJQKVWKHNU-QHCPKHFHSA-N	1	1	442.466	2.919	1	30		IFEFMO
CN1C(=O)c2cc(/C=C/C(=O)NO)ccc2OC12CC[NH+](Cc1ccc(F)cc1)CC2	ZINC000096928397	563198386	/nfs/dbraw/zinc/19/83/86/563198386.db2.gz	OLNGGBYUFGNRNM-WEVVVXLNSA-N	1	1	425.460	2.801	1	30		IFEFMO
C[NH+]1CCN(CCCn2c(CCc3ccccc3)nc3cc(/C=C/C(=O)NO)ccc32)CC1	ZINC000038335459	563097514	/nfs/dbraw/zinc/09/75/14/563097514.db2.gz	MYQSRLPEWMYXIC-JLHYYAGUSA-N	1	1	447.583	2.978	1	30		IFEFMO
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)C[NH3+])c(OC)c2)ccc1O	ZINC000040379788	563099613	/nfs/dbraw/zinc/09/96/13/563099613.db2.gz	RUJGYNRHHOECPE-FCXRPNKRSA-N	1	1	425.437	2.528	1	30		IFEFMO
CCOC(=O)/C=C/c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@H+]1C	ZINC000095591443	563190292	/nfs/dbraw/zinc/19/02/92/563190292.db2.gz	OYVWHFRDNREIIJ-APQOQPOSSA-N	1	1	427.497	2.594	1	30		IFEFMO
C[C@H]1O[C@@H](n2cc(-c3ccccc3)c3c2nc[nH+]c3NCC(=S)NC2CC2)[C@H](O)[C@@H]1O	ZINC000013676904	563000535	/nfs/dbraw/zinc/00/05/35/563000535.db2.gz	OXXAVGJMFFWKDE-XHLLGHLISA-N	1	1	439.541	2.640	1	30		IFEFMO
COc1ccccc1OCCNC(=[NH2+])Nc1nc(-c2ccc(CNC(C)=O)o2)cs1	ZINC000026731552	563035922	/nfs/dbraw/zinc/03/59/22/563035922.db2.gz	JLDJHHVHQVEVKQ-UHFFFAOYSA-N	1	1	429.502	2.853	1	30		IFEFMO
N#Cc1ccc(C[N@@H+]2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1	ZINC000029125950	563074453	/nfs/dbraw/zinc/07/44/53/563074453.db2.gz	GHNMANZUSKEQAU-LJQANCHMSA-N	1	1	430.430	2.698	1	30		IFEFMO
C/C(CCN1CCCc2[nH+]c(C)c(C)cc21)=N\O[C@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1	ZINC000008582363	533417579	/nfs/dbraw/zinc/41/75/79/533417579.db2.gz	JLEQORXXZYRQSC-UKDXNMHMSA-N	1	1	428.537	2.519	1	30		IFEFMO
NC(N)=[NH+]OCCNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccc2)c1F	ZINC000034241908	563085964	/nfs/dbraw/zinc/08/59/64/563085964.db2.gz	DZEJHPMTDNDECN-UHFFFAOYSA-N	1	1	443.857	2.547	1	30	in-vivo	IFEFMO
N#Cc1ccc2c(=O)cc(C(=O)NC3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)oc2c1	ZINC000036126706	563091154	/nfs/dbraw/zinc/09/11/54/563091154.db2.gz	VJPTYAZXVBTBPT-UHFFFAOYSA-N	1	1	431.448	2.788	1	30		IFEFMO
N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(C[NH+]4CCOCC4)cc3)n2)cc1	ZINC000049019394	563135487	/nfs/dbraw/zinc/13/54/87/563135487.db2.gz	ZGWDWXIWRGKYHA-UHFFFAOYSA-N	1	1	428.496	2.973	1	30		IFEFMO
COC(=O)/C(C)=C/c1cc(OC)c(O)c2c1C[C@@H]1[C@@H]3C=C(OC)C(=O)C[C@]23CC[N@H+]1C	ZINC000095588663	563189432	/nfs/dbraw/zinc/18/94/32/563189432.db2.gz	NWZKJSBMTRQFIP-LJVGLYSRSA-N	1	1	427.497	2.594	1	30		IFEFMO
C/C(CCN1CCCCc2[nH+]c(C)c(C)cc21)=N\O[C@@H](C)c1cn([C@@H]2COC[C@@H]2O)nn1	ZINC000008035668	562948997	/nfs/dbraw/zinc/94/89/97/562948997.db2.gz	KQXSFYAQHUEZEC-SEVCIJKJSA-N	1	1	442.564	2.909	1	30		IFEFMO
N#Cc1c2ncnc(N3CC[NH+](CCc4ccccc4[N+](=O)[O-])CC3)c2n2c1CCCC2	ZINC000013559629	562993973	/nfs/dbraw/zinc/99/39/73/562993973.db2.gz	USKQGKRNBFGHEJ-UHFFFAOYSA-N	1	1	431.500	2.912	1	30		IFEFMO
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccccc4C#N)CC3)C[N@@H+](C)[C@@H]1C2	ZINC000028950363	563069468	/nfs/dbraw/zinc/06/94/68/563069468.db2.gz	HZHOVOHGWFXBLL-TZBSWOFLSA-N	1	1	444.579	2.951	1	30		IFEFMO
CCOC(=O)COc1ccc(C(=O)c2ccc(O)c(CNC(N)=[NH2+])c2)c(Cl)c1Cl	ZINC000029346165	563078682	/nfs/dbraw/zinc/07/86/82/563078682.db2.gz	VRUKRNDESGUESX-UHFFFAOYSA-N	1	1	440.283	2.645	1	30		IFEFMO
CCCC#Cc1ccc2c(c1)O[C@H](C[N@@H+](C)CCC)[C@H](C)CN([C@@H](C)CO)S2(=O)=O	ZINC000095605392	563193977	/nfs/dbraw/zinc/19/39/77/563193977.db2.gz	QHWLIZCWAQDHMN-XQBPLPMBSA-N	1	1	436.618	2.949	1	30		IFEFMO
CC(C)([C@H]([NH3+])C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(-c2ccccc2)cc1	ZINC000028565820	563058153	/nfs/dbraw/zinc/05/81/53/563058153.db2.gz	FASJTLPKTVBWBG-PCCBWWKXSA-N	1	1	443.544	2.837	1	30		IFEFMO
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(C#N)cc4)CC3)C[N@@H+](C)[C@@H]1C2	ZINC000028950364	563069533	/nfs/dbraw/zinc/06/95/33/563069533.db2.gz	GVDMRBUYVYGHQH-TZBSWOFLSA-N	1	1	444.579	2.951	1	30		IFEFMO
C=CCNc1ncnc2c1ncn2[C@H]1C[N@@H+](Cc2cccc3ccccc32)C[C@@H](CO)O1	ZINC000061905841	563148477	/nfs/dbraw/zinc/14/84/77/563148477.db2.gz	VXGPSRYWWZCXKD-PZJWPPBQSA-N	1	1	430.512	2.969	3	30		IFEFMO
C=CCNc1ncnc2c1ncn2[C@H]1C[N@H+](Cc2cccc3ccccc32)C[C@@H](CO)O1	ZINC000061905841	563148478	/nfs/dbraw/zinc/14/84/78/563148478.db2.gz	VXGPSRYWWZCXKD-PZJWPPBQSA-N	1	1	430.512	2.969	3	30		IFEFMO
CCS(=O)(=O)N1CCCC[N@H+]2[C@H](CO)[C@H](c3ccc(-c4cccc(C#N)c4)cc3)[C@H]2C1	ZINC000095874031	563194697	/nfs/dbraw/zinc/19/46/97/563194697.db2.gz	NRNIUUYALMVCJX-WXFUMESZSA-N	1	1	439.581	2.799	1	30		IFEFMO
CCS(=O)(=O)N1CCCC[N@@H+]2[C@@H](C1)[C@H](c1ccc(-c3cccc(C#N)c3)cc1)[C@H]2CO	ZINC000095874032	563194752	/nfs/dbraw/zinc/19/47/52/563194752.db2.gz	NRNIUUYALMVCJX-VXNXHJTFSA-N	1	1	439.581	2.799	1	30		IFEFMO
CCS(=O)(=O)N1CCCC[N@@H+]2[C@@H](C1)[C@@H](c1ccc(-c3cccc(C#N)c3)cc1)[C@H]2CO	ZINC000095874033	563194783	/nfs/dbraw/zinc/19/47/83/563194783.db2.gz	NRNIUUYALMVCJX-RBZQAINGSA-N	1	1	439.581	2.799	1	30		IFEFMO
Cc1cc(COc2ccc(N3CC[C@]([NH3+])([C@H](C)C(=O)NO)C3=O)cc2)c2ccccc2n1	ZINC000013490352	562990167	/nfs/dbraw/zinc/99/01/67/562990167.db2.gz	OUOMLZAHOSXYHR-GYCJOSAFSA-N	1	1	434.496	2.698	1	30		IFEFMO
COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCC[N@@H+](C)CC2)c1	ZINC000095581140	563187476	/nfs/dbraw/zinc/18/74/76/563187476.db2.gz	XKQPTZKSRRLZCL-HXUWFJFHSA-N	1	1	444.539	2.704	1	30		IFEFMO
COc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCC[N@H+](C)CC2)c1	ZINC000095581140	563187477	/nfs/dbraw/zinc/18/74/77/563187477.db2.gz	XKQPTZKSRRLZCL-HXUWFJFHSA-N	1	1	444.539	2.704	1	30		IFEFMO
COc1cccc(CNC(=O)C(C#N)c2nc3ccccc3nc2N2CCC[N@@H+](C)CC2)c1	ZINC000095581140	563187478	/nfs/dbraw/zinc/18/74/78/563187478.db2.gz	XKQPTZKSRRLZCL-HXUWFJFHSA-N	1	1	444.539	2.704	1	30		IFEFMO
CCS(=O)(=O)N1CCCC[N@H+]2[C@@H](CO)[C@H](c3ccc(-c4ccc(C#N)cc4)cc3)[C@H]2C1	ZINC000095599148	563192366	/nfs/dbraw/zinc/19/23/66/563192366.db2.gz	GTXMDGHBTNSPFJ-TZRRMPRUSA-N	1	1	439.581	2.799	1	30		IFEFMO
Cn1cncc1[C@H](OCc1ccc(C#N)c(N2CC[NH+](C)CC2)n1)c1ccc(C#N)cc1	ZINC000013489595	562990003	/nfs/dbraw/zinc/99/00/03/562990003.db2.gz	BZPUIQDRTMTNME-HSZRJFAPSA-N	1	1	427.512	2.616	1	30		IFEFMO
COc1ccc2c(c1)/C(=N\OCCN(C)C)c1c-2c(N2CC[NH2+]CC2)nc2ccccc12	ZINC000029055460	563073411	/nfs/dbraw/zinc/07/34/11/563073411.db2.gz	KBUNXEFDKFVTOH-ZZIIXHQDSA-N	1	1	431.540	2.964	1	30		IFEFMO
CC(C)CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1C1CC[NH+](CCC#N)CC1	ZINC000095562624	563182759	/nfs/dbraw/zinc/18/27/59/563182759.db2.gz	MWDRVQPRAPNFKD-UHFFFAOYSA-N	1	1	443.577	2.539	1	30		IFEFMO
C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CC[NH+](C)C)nn1	ZINC000040380317	563099563	/nfs/dbraw/zinc/09/95/63/563099563.db2.gz	GFAOKHADOYRJON-MYSJAJEPSA-N	1	1	437.588	2.985	1	30		IFEFMO
CC(C)=CC[C@@]12OC[C@@H]3[C@@H](C[NH+]4CCN(C)CC4)[C@@H](C=C4C(=O)c5ccccc5O[C@]431)C2=O	ZINC000095591161	563190212	/nfs/dbraw/zinc/19/02/12/563190212.db2.gz	WBLNREHQFBKQOH-FJEJAEPYSA-N	1	1	448.563	2.745	1	30		IFEFMO