smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCN(Cc1cnc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013448362	562964505	/nfs/dbraw/zinc/96/45/05/562964505.db2.gz	ZMGMVJDUIACEOB-KRWDZBQOSA-N	-2	0	478.465	1.000	1	30		JDEFRL
CCC[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)C(=O)N[C@H](C=O)CC(=O)[O-]	ZINC000013553869	562973508	/nfs/dbraw/zinc/97/35/08/562973508.db2.gz	JKGLLROZZOXBOO-KBPBESRZSA-N	-2	0	472.516	1.114	1	30		JDEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013746715	562988179	/nfs/dbraw/zinc/98/81/79/562988179.db2.gz	PMTUUSDTAKQWQJ-OAQYLSRUSA-N	-2	0	476.489	1.919	1	30		JDEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1	ZINC000013821819	562997774	/nfs/dbraw/zinc/99/77/74/562997774.db2.gz	QKDNLRGBNFAHAZ-KRWDZBQOSA-N	-2	0	482.518	1.981	1	30		JDEFRL
CCCCCCCCCc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000049771797	563203506	/nfs/dbraw/zinc/20/35/06/563203506.db2.gz	IFNIJFNEVBNCCA-DLLGKBFGSA-N	-2	0	474.451	1.554	1	30		JDEFRL
O=C([O-])c1ccc(C[C@@H](S)C(=O)NCC(=O)N2[C@@H](c3ccccc3O)CC[C@H]2C(=O)[O-])cc1	ZINC000013756782	562988714	/nfs/dbraw/zinc/98/87/14/562988714.db2.gz	UPXHWLJPBPKWGV-ZIFCJYIRSA-N	-2	0	472.519	1.864	1	30		JDEFRL
C=CCCCCSc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(NC)n1	ZINC000013834246	563000914	/nfs/dbraw/zinc/00/09/14/563000914.db2.gz	TVMCEPOGTAJDQF-XNIJJKJLSA-N	-2	0	475.464	1.045	1	30		JDEFRL
C#CC[C@@H](Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027299186	563042249	/nfs/dbraw/zinc/04/22/49/563042249.db2.gz	BMIGKKALQWHUJQ-WMZOPIPTSA-N	-2	0	490.520	1.895	1	30		JDEFRL
C=CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027216210	563042260	/nfs/dbraw/zinc/04/22/60/563042260.db2.gz	LZRHGJBYUCOVRG-KRWDZBQOSA-N	-2	0	493.524	1.738	1	30		JDEFRL
C=CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)c1ccc2nc(N)[nH]c(=O)c2c1	ZINC000027521198	563044973	/nfs/dbraw/zinc/04/49/73/563044973.db2.gz	ZDYSPUULHLHBBG-IBGZPJMESA-N	-2	0	479.493	1.746	1	30		JDEFRL
C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000028754745	563077613	/nfs/dbraw/zinc/07/76/13/563077613.db2.gz	ZZLZQCHJVCQSAK-JOCHJYFZSA-N	-2	0	490.516	1.930	1	30		JDEFRL
CC(C)c1ccc(CCNS(=O)(=O)c2cc(/C(N)=N/O)ccc2[O-])c(OCC(=O)[O-])c1	ZINC000040864201	563150798	/nfs/dbraw/zinc/15/07/98/563150798.db2.gz	MXXXNWCIAYMPGU-UHFFFAOYSA-N	-2	0	451.501	1.595	1	30		JDEFRL
CCCCCCCCCCc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000049785697	563203797	/nfs/dbraw/zinc/20/37/97/563203797.db2.gz	SZFMTNIJNXWXIP-FDRFZEDHSA-N	-2	0	488.478	1.944	1	30		JDEFRL
C=C(C[C@@H](NC(=O)c1ccc([C@H](CC)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)[O-])C(=O)[O-]	ZINC000001634450	562921962	/nfs/dbraw/zinc/92/19/62/562921962.db2.gz	WABHENAZLPSQIE-MLGOLLRUSA-N	-2	0	479.497	1.534	1	30		JDEFRL
O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1cccc(C(=O)[O-])c1)c1ccccc1	ZINC000013553896	562973501	/nfs/dbraw/zinc/97/35/01/562973501.db2.gz	MRQYYMNQYZJKNI-AZUAARDMSA-N	-2	0	490.534	1.776	1	30		JDEFRL
O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)C1CCCC1	ZINC000013553878	562973519	/nfs/dbraw/zinc/97/35/19/562973519.db2.gz	DMUVKRVWEDSXJH-DOTOQJQBSA-N	-2	0	498.554	1.504	1	30		JDEFRL
C#CCN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013746463	562988110	/nfs/dbraw/zinc/98/81/10/562988110.db2.gz	AKLRDMIEXNNAPZ-FQEVSTJZSA-N	-2	0	492.488	1.103	1	30		JDEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])nc1	ZINC000013821858	562997840	/nfs/dbraw/zinc/99/78/40/562997840.db2.gz	KAUNIQRDKRGOCV-FQEVSTJZSA-N	-2	0	477.477	1.314	1	30		JDEFRL
C#CCN(Cc1ccc2c(c1)C(=O)N[C@H](C)N2)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013824149	562998156	/nfs/dbraw/zinc/99/81/56/562998156.db2.gz	IZMPSBUNTXDYIL-VFNWGFHPSA-N	-2	0	478.505	1.876	1	30		JDEFRL
C=CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027979160	563053587	/nfs/dbraw/zinc/05/35/87/563053587.db2.gz	SIIMUVGIECSKEQ-LJQANCHMSA-N	-2	0	479.493	1.746	1	30		JDEFRL
Cc1cn(C)c(CC(=O)N[C@@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])c1C(=O)[O-]	ZINC000040764269	563148278	/nfs/dbraw/zinc/14/82/78/563148278.db2.gz	VRDLJUDLCBZLDJ-JKSUJKDBSA-N	-2	0	461.540	1.191	1	30		JDEFRL
C=C(C[C@H](NC(=O)c1ccc([C@H](CC)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)[O-])C(=O)[O-]	ZINC000001634448	562921931	/nfs/dbraw/zinc/92/19/31/562921931.db2.gz	WABHENAZLPSQIE-WBMJQRKESA-N	-2	0	479.497	1.534	1	30		JDEFRL
C=C(C[C@H](NC(=O)c1ccc([C@@H](CC)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)[O-])C(=O)[O-]	ZINC000001634447	562921939	/nfs/dbraw/zinc/92/19/39/562921939.db2.gz	WABHENAZLPSQIE-LRDDRELGSA-N	-2	0	479.497	1.534	1	30		JDEFRL
C#CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013448353	562964476	/nfs/dbraw/zinc/96/44/76/562964476.db2.gz	NXZWILPVWKKBOG-KRWDZBQOSA-N	-2	0	491.508	1.185	1	30		JDEFRL
CC(C)C[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)C(=O)N[C@H](C=O)CC(=O)[O-]	ZINC000013553873	562973517	/nfs/dbraw/zinc/97/35/17/562973517.db2.gz	WUXRERCPLYVVGX-CABCVRRESA-N	-2	0	486.543	1.360	1	30		JDEFRL
O=C([O-])[C@H](CC#Cc1ccccc1F)NC(=O)[C@H](CC#Cc1ccccc1F)NC[P@](=O)([O-])O	ZINC000013779375	562991476	/nfs/dbraw/zinc/99/14/76/562991476.db2.gz	LEUUZEFIWDNUGB-SFTDATJTSA-N	-2	0	490.399	1.811	1	30		JDEFRL
C#CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)c1ccc2nc(C)[nH]c(=O)c2c1	ZINC000013822809	562997910	/nfs/dbraw/zinc/99/79/10/562997910.db2.gz	WXOGTNVCIDQXDX-NRFANRHFSA-N	-2	0	476.489	1.919	1	30		JDEFRL
C#CC[C@@H](Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027299196	563042354	/nfs/dbraw/zinc/04/23/54/563042354.db2.gz	BMIGKKALQWHUJQ-FUHWJXTLSA-N	-2	0	490.520	1.895	1	30		JDEFRL
CC(C)[C@H](CC(=O)N(CCOc1ccccc1)CCC(=O)[O-])C(=O)N[C@H](C=O)CC(=O)[O-]	ZINC000058575783	563207652	/nfs/dbraw/zinc/20/76/52/563207652.db2.gz	FOUKTLCDFRLOOW-WMZOPIPTSA-N	-2	0	450.488	1.189	1	30		JDEFRL
CCC[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)C(=O)N[C@H](C=O)CC(=O)[O-]	ZINC000013553870	562973488	/nfs/dbraw/zinc/97/34/88/562973488.db2.gz	JKGLLROZZOXBOO-KGLIPLIRSA-N	-2	0	472.516	1.114	1	30		JDEFRL
O=C[C@H](CC(=O)[O-])NC(=O)[C@H](CCCCNC(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccccc1	ZINC000013553900	562973500	/nfs/dbraw/zinc/97/35/00/562973500.db2.gz	JSVOUHNVRPMUNH-ZWKOTPCHSA-N	-2	0	470.478	1.933	1	30		JDEFRL
C=CCSc1nc2c(ncn2[C@H]2C[C@H](OP(=O)([O-])[O-])[C@@H](COP(=O)([O-])[O-])O2)c(NC)n1	ZINC000013797159	562993329	/nfs/dbraw/zinc/99/33/29/562993329.db2.gz	UGKHYXXKVOTCSV-IVZWLZJFSA-N	-4	0	497.363	1.021	1	30		JDEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cnc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1	ZINC000013821837	562997764	/nfs/dbraw/zinc/99/77/64/562997764.db2.gz	UJSNKTMPXQWMRP-INIZCTEOSA-N	-2	0	483.506	1.376	1	30		JDEFRL
C#CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2nc(C)[nH]c(=O)c2c1	ZINC000013824153	562998115	/nfs/dbraw/zinc/99/81/15/562998115.db2.gz	HGAWRGWSWYHPST-QFIPXVFZSA-N	-2	0	490.516	1.915	1	30		JDEFRL
C#CCN(Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2nc(N)[nH]c(=O)c2c1	ZINC000026658987	563032655	/nfs/dbraw/zinc/03/26/55/563032655.db2.gz	ZFUGOWHVJNSHFU-HXUWFJFHSA-N	-2	0	491.504	1.189	1	30		JDEFRL
C#CCN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027754118	563051244	/nfs/dbraw/zinc/05/12/44/563051244.db2.gz	AKLRDMIEXNNAPZ-HXUWFJFHSA-N	-2	0	492.488	1.103	1	30		JDEFRL
C#CCN(Cc1ccc2nc(C)n(C)c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000028754743	563077623	/nfs/dbraw/zinc/07/76/23/563077623.db2.gz	ZZLZQCHJVCQSAK-QFIPXVFZSA-N	-2	0	490.516	1.930	1	30		JDEFRL
COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2nc(C(F)(F)F)ccc2C(=O)[O-])n1	ZINC000031424949	563108049	/nfs/dbraw/zinc/10/80/49/563108049.db2.gz	HCNBYBFTNHEQQJ-UHFFFAOYSA-N	-2	0	451.339	1.321	1	30		JDEFRL
O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNC(=O)c1ccc(O)c(C(=O)[O-])c1)c1ccccc1	ZINC000013553899	562973523	/nfs/dbraw/zinc/97/35/23/562973523.db2.gz	JSVOUHNVRPMUNH-ROUUACIJSA-N	-2	0	470.478	1.933	1	30		JDEFRL
O=C([O-])c1ccc(C[C@H](S)C(=O)NCC(=O)N2[C@@H](c3ccccc3O)CC[C@H]2C(=O)[O-])cc1	ZINC000013756780	562988703	/nfs/dbraw/zinc/98/87/03/562988703.db2.gz	UPXHWLJPBPKWGV-AOIWGVFYSA-N	-2	0	472.519	1.864	1	30		JDEFRL
C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])nc1	ZINC000013821866	562997830	/nfs/dbraw/zinc/99/78/30/562997830.db2.gz	JFSFEFGCZPVGJS-FQEVSTJZSA-N	-2	0	479.493	1.867	1	30		JDEFRL
O=P([O-])([O-])N1CCN=C1NN=Cc1c2ccccc2c(C=NNC2=NCCN2)c2ccccc12	ZINC000026188039	563024191	/nfs/dbraw/zinc/02/41/91/563024191.db2.gz	HDFCBWRUQBLFFS-BMNRKXRESA-N	-2	0	478.453	1.564	1	30		JDEFRL
C#CCN(Cc1ccc2nc(OC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026826253	563035938	/nfs/dbraw/zinc/03/59/38/563035938.db2.gz	AJJBCKYMURNWIQ-FQEVSTJZSA-N	-2	0	492.488	1.619	1	30		JDEFRL
Cc1nc2ccc(CN(CC#N)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c3)cc2c(=O)[nH]1	ZINC000026832520	563036384	/nfs/dbraw/zinc/03/63/84/563036384.db2.gz	ALKAIHQLNXLYFB-FQEVSTJZSA-N	-2	0	495.467	1.949	1	30		JDEFRL
C#CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026995771	563038827	/nfs/dbraw/zinc/03/88/27/563038827.db2.gz	NXZWILPVWKKBOG-QGZVFWFLSA-N	-2	0	491.508	1.185	1	30		JDEFRL
C=CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027216214	563042287	/nfs/dbraw/zinc/04/22/87/563042287.db2.gz	LZRHGJBYUCOVRG-QGZVFWFLSA-N	-2	0	493.524	1.738	1	30		JDEFRL
C#CCN(Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)c1ccc2nc(N)nc(N)c2c1	ZINC000027521065	563044936	/nfs/dbraw/zinc/04/49/36/563044936.db2.gz	ZNUANCVWUTXVHL-LJQANCHMSA-N	-2	0	476.493	1.482	1	30		JDEFRL
C#CCN(Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)c1ccc2nc(N)[nH]c(=O)c2c1	ZINC000027520940	563044950	/nfs/dbraw/zinc/04/49/50/563044950.db2.gz	MCVLHAPMSVRZDH-LJQANCHMSA-N	-2	0	477.477	1.193	1	30		JDEFRL
C#CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)c1ccc2nc(N)[nH]c(=O)c2c1	ZINC000027520938	563044953	/nfs/dbraw/zinc/04/49/53/563044953.db2.gz	MCVLHAPMSVRZDH-IBGZPJMESA-N	-2	0	477.477	1.193	1	30		JDEFRL
C#CCN(Cc1ccc2nc(NC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027649175	563048505	/nfs/dbraw/zinc/04/85/05/563048505.db2.gz	CEAZEDDRXSDKRR-HXUWFJFHSA-N	-2	0	491.504	1.652	1	30		JDEFRL
N#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000029250560	563099606	/nfs/dbraw/zinc/09/96/06/563099606.db2.gz	DYXZEOJTRVEJOX-SFHVURJKSA-N	-2	0	478.465	1.083	1	30		JDEFRL
N#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000029250567	563099608	/nfs/dbraw/zinc/09/96/08/563099608.db2.gz	DYXZEOJTRVEJOX-GOSISDBHSA-N	-2	0	478.465	1.496	1	30		JDEFRL
C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000040632178	563147132	/nfs/dbraw/zinc/14/71/32/563147132.db2.gz	RDCVHBYZEHRPCD-GOSISDBHSA-N	-2	0	463.450	1.215	1	30		JDEFRL
C#CCN(Cc1cc2c(cc1C)nc(N)[nH]c2=O)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000045323235	563188760	/nfs/dbraw/zinc/18/87/60/563188760.db2.gz	BPGSRNLMPAVWEE-IBGZPJMESA-N	-2	0	491.504	1.501	1	30		JDEFRL
CCCCCCCCc1nc2c(ncn2[C@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000049792926	563203919	/nfs/dbraw/zinc/20/39/19/563203919.db2.gz	ULHLQZBLXBEFDP-HEWDHTHVSA-N	-2	0	460.424	1.163	1	30		JDEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000003832373	562929545	/nfs/dbraw/zinc/92/95/45/562929545.db2.gz	PMTUUSDTAKQWQJ-NRFANRHFSA-N	-2	0	476.489	1.919	1	30	investigational	JDEFRL
CC(C)C[C@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)C(=O)N[C@H](C=O)CC(=O)[O-]	ZINC000013553874	562973487	/nfs/dbraw/zinc/97/34/87/562973487.db2.gz	WUXRERCPLYVVGX-GJZGRUSLSA-N	-2	0	486.543	1.360	1	30		JDEFRL
O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1ccc(O)c(C(=O)[O-])c1)C1CCCC1	ZINC000013553877	562973490	/nfs/dbraw/zinc/97/34/90/562973490.db2.gz	DMUVKRVWEDSXJH-RDJZCZTQSA-N	-2	0	498.554	1.504	1	30		JDEFRL
O=C[C@H](CC(=O)[O-])NC(=O)[C@@H](CCCCNS(=O)(=O)c1cccc(C(=O)[O-])c1)c1ccccc1	ZINC000013553895	562973498	/nfs/dbraw/zinc/97/34/98/562973498.db2.gz	MRQYYMNQYZJKNI-ICSRJNTNSA-N	-2	0	490.534	1.776	1	30		JDEFRL
Cc1nc2ccc(CN(CC#N)c3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1	ZINC000013821835	562997795	/nfs/dbraw/zinc/99/77/95/562997795.db2.gz	FPTVCEGXPUIPTK-INIZCTEOSA-N	-2	0	483.506	1.871	1	30		JDEFRL
C#CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2nc(N)[nH]c(=O)c2c1	ZINC000013824151	562998159	/nfs/dbraw/zinc/99/81/59/562998159.db2.gz	ZFUGOWHVJNSHFU-FQEVSTJZSA-N	-2	0	491.504	1.189	1	30		JDEFRL
C#CCN(Cc1ccc2c(c1)C(=O)N[C@H](C)N2)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026656605	563032547	/nfs/dbraw/zinc/03/25/47/563032547.db2.gz	IZMPSBUNTXDYIL-QVKFZJNVSA-N	-2	0	478.505	1.876	1	30		JDEFRL
C#CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c1	ZINC000026823641	563035834	/nfs/dbraw/zinc/03/58/34/563035834.db2.gz	QZKRJYITWJUYDS-FQEVSTJZSA-N	-2	0	480.452	1.750	1	30		JDEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(O)c1	ZINC000026828353	563036078	/nfs/dbraw/zinc/03/60/78/563036078.db2.gz	NPPXGMXBDKKFEF-FQEVSTJZSA-N	-2	0	492.488	1.625	1	30		JDEFRL
C=CCN(Cc1ccc2nc(CO)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000026829434	563036184	/nfs/dbraw/zinc/03/61/84/563036184.db2.gz	QZCFNSMZIHOQQD-FQEVSTJZSA-N	-2	0	494.504	1.656	1	30		JDEFRL
C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(F)c1	ZINC000026835202	563036571	/nfs/dbraw/zinc/03/65/71/563036571.db2.gz	SQQYANUOIIXAQM-IBGZPJMESA-N	-2	0	495.467	1.332	1	30		JDEFRL
C#CC[C@H](Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027299191	563042340	/nfs/dbraw/zinc/04/23/40/563042340.db2.gz	BMIGKKALQWHUJQ-SJLPKXTDSA-N	-2	0	490.520	1.895	1	30		JDEFRL
C#CCN(Cc1ccc2nc(NC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027649170	563048516	/nfs/dbraw/zinc/04/85/16/563048516.db2.gz	CEAZEDDRXSDKRR-FQEVSTJZSA-N	-2	0	491.504	1.652	1	30		JDEFRL
CC#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000029469358	563104425	/nfs/dbraw/zinc/10/44/25/563104425.db2.gz	ORPRCRXYBFNNIJ-FQEVSTJZSA-N	-2	0	491.504	1.995	1	30		JDEFRL
C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc1	ZINC000040632176	563147142	/nfs/dbraw/zinc/14/71/42/563147142.db2.gz	RDCVHBYZEHRPCD-SFHVURJKSA-N	-2	0	463.450	1.215	1	30		JDEFRL
Cc1cn(C)c(CC(=O)N[C@H](CCS)C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])c1C(=O)[O-]	ZINC000040764270	563148197	/nfs/dbraw/zinc/14/81/97/563148197.db2.gz	VRDLJUDLCBZLDJ-HZPDHXFCSA-N	-2	0	461.540	1.191	1	30		JDEFRL
CCCCCCCCCc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000049771798	563203524	/nfs/dbraw/zinc/20/35/24/563203524.db2.gz	IFNIJFNEVBNCCA-BMYCAMMWSA-N	-2	0	474.451	1.554	1	30		JDEFRL
CCCCCCCCCCc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000049785698	563203830	/nfs/dbraw/zinc/20/38/30/563203830.db2.gz	SZFMTNIJNXWXIP-VZYKRBATSA-N	-2	0	488.478	1.944	1	30		JDEFRL
C=C(C[C@@H](NC(=O)c1ccc([C@@H](CC)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)[O-])C(=O)[O-]	ZINC000001634449	562921982	/nfs/dbraw/zinc/92/19/82/562921982.db2.gz	WABHENAZLPSQIE-BLLLJJGKSA-N	-2	0	479.497	1.534	1	30		JDEFRL
C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000013448359	562964433	/nfs/dbraw/zinc/96/44/33/562964433.db2.gz	XRGFEWIERJRPFJ-KRWDZBQOSA-N	-2	0	478.465	1.000	1	30		JDEFRL
C=CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cnc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])s1	ZINC000013821846	562997778	/nfs/dbraw/zinc/99/77/78/562997778.db2.gz	DQWAMBVPRVQIBH-INIZCTEOSA-N	-2	0	485.522	1.928	1	30		JDEFRL
C#CCN(Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)Cc1ccc2nc(C)[nH]c(=O)c2c1	ZINC000026654252	563032298	/nfs/dbraw/zinc/03/22/98/563032298.db2.gz	HGAWRGWSWYHPST-JOCHJYFZSA-N	-2	0	490.516	1.915	1	30		JDEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(N)c1	ZINC000026835167	563036575	/nfs/dbraw/zinc/03/65/75/563036575.db2.gz	LUVBCUPQADXATH-NRFANRHFSA-N	-2	0	491.504	1.501	1	30		JDEFRL
C#CC[C@H](Cc1cnc2nc(N)nc(N)c2c1C)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027299180	563042256	/nfs/dbraw/zinc/04/22/56/563042256.db2.gz	BMIGKKALQWHUJQ-AEFFLSMTSA-N	-2	0	490.520	1.895	1	30		JDEFRL
C=CCN(Cc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)c1ccc2nc(N)[nH]c(=O)c2c1	ZINC000027521200	563044947	/nfs/dbraw/zinc/04/49/47/563044947.db2.gz	ZDYSPUULHLHBBG-LJQANCHMSA-N	-2	0	479.493	1.746	1	30		JDEFRL
C#CCN(Cc1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1)c1ccc2nc(N)nc(N)c2c1	ZINC000027521063	563044961	/nfs/dbraw/zinc/04/49/61/563044961.db2.gz	ZNUANCVWUTXVHL-IBGZPJMESA-N	-2	0	476.493	1.482	1	30		JDEFRL
C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])c(C)c1	ZINC000027524518	563045373	/nfs/dbraw/zinc/04/53/73/563045373.db2.gz	QXYWKDBPARNGDQ-FQEVSTJZSA-N	-2	0	491.504	1.501	1	30		JDEFRL
C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c(C)c1	ZINC000027524519	563045397	/nfs/dbraw/zinc/04/53/97/563045397.db2.gz	QXYWKDBPARNGDQ-HXUWFJFHSA-N	-2	0	491.504	1.501	1	30		JDEFRL
C#CCN(Cc1ccc2nc(OC)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027652378	563048720	/nfs/dbraw/zinc/04/87/20/563048720.db2.gz	AJJBCKYMURNWIQ-HXUWFJFHSA-N	-2	0	492.488	1.619	1	30		JDEFRL
C=CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027979155	563053582	/nfs/dbraw/zinc/05/35/82/563053582.db2.gz	SIIMUVGIECSKEQ-IBGZPJMESA-N	-2	0	479.493	1.746	1	30		JDEFRL
C#CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027995757	563054109	/nfs/dbraw/zinc/05/41/09/563054109.db2.gz	AOGOUTMDEVCZHA-HXUWFJFHSA-N	-2	0	462.462	1.611	1	30		JDEFRL
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1cnc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s1	ZINC000029340034	563100953	/nfs/dbraw/zinc/10/09/53/563100953.db2.gz	UJSNKTMPXQWMRP-MRXNPFEDSA-N	-2	0	483.506	1.788	1	30		JDEFRL
C=C[C@@]1(OC[P@@](=O)([O-])O[P@@](=O)([O-])OP(=O)([O-])[O-])C=C[C@H](n2cnc3c2ncnc3N)C1	ZINC000040892644	563153350	/nfs/dbraw/zinc/15/33/50/563153350.db2.gz	WASQUMJPDUOPMD-TVQRCGJNSA-N	-4	0	497.234	1.220	1	30		JDEFRL
C=CCCCCSc1nc2c(ncn2[C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(NC)n1	ZINC000049017996	563197493	/nfs/dbraw/zinc/19/74/93/563197493.db2.gz	TVMCEPOGTAJDQF-VSBTWAGUSA-N	-2	0	475.464	1.045	1	30		JDEFRL
CCCCCCCCc1nc2c(ncn2[C@@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]1	ZINC000049792927	563203924	/nfs/dbraw/zinc/20/39/24/563203924.db2.gz	ULHLQZBLXBEFDP-FGVQXAILSA-N	-2	0	460.424	1.163	1	30		JDEFRL