smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@](O)(C(=O)N[O-])[C@@H](CCCc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)NCCc1ccccc1	ZINC000003821315	561683336	/nfs/dbraw/zinc/68/33/36/561683336.db2.gz	VZLQRHVGUTYXBQ-IBGGVINMSA-N	0	3	512.651	1.855	1	30		KDEFHN
COc1cc(COc2ccc3c(c2)NCCN([C@H](CCCC[NH3+])C(=O)N[O-])S3(=O)=O)cc(OC)c1	ZINC000013518171	561716893	/nfs/dbraw/zinc/71/68/93/561716893.db2.gz	TXFHRXOVMCSUEC-OAQYLSRUSA-N	0	3	508.597	1.702	1	30		KDEFHN
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccc(C(=O)[O-])cc2s1	ZINC000014954746	561747260	/nfs/dbraw/zinc/74/72/60/561747260.db2.gz	XNPQCHOSZVJBHP-BDTNDASRSA-N	0	3	593.710	1.537	1	30	in-vitro	KDEFHN
CCOC(=O)C1CCC([NH2+]CC(=O)NCC[C@H](C(=O)N[O-])N(Cc2ccc3c(c2)OCO3)S(=O)(=O)c2ccc(OC)cc2)CC1	ZINC000026254832	561774681	/nfs/dbraw/zinc/77/46/81/561774681.db2.gz	DAMJVARUTCXXBG-XUNZJTMSSA-N	0	3	648.735	1.707	1	30		KDEFHN
CCCCCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](CCCC[NH3+])C(N)=O)Cc2ccc(cc2)OCCC[C@@H]1C(=O)N[O-]	ZINC000026577438	561801498	/nfs/dbraw/zinc/80/14/98/561801498.db2.gz	LHIFTZXHBCCRJG-QPXUXIHVSA-N	0	3	547.697	1.694	1	30		KDEFHN
CC(C)C[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N2CCC([NH+]3CCCCC3)CC2)CCCCNC(=O)OCCC[C@@H]1C(=O)N[O-]	ZINC000026580311	561805848	/nfs/dbraw/zinc/80/58/48/561805848.db2.gz	XEYUDPBIGJUEIN-GVAUOCQISA-N	0	3	608.781	1.539	1	30		KDEFHN
CNC(=O)[C@@H](CCCC[NH3+])NC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)N[O-])[C@@H](CC(C)C)C(=O)N1	ZINC000026637913	561806111	/nfs/dbraw/zinc/80/61/11/561806111.db2.gz	UIWYYPXGZWDXEH-AFXVXQJMSA-N	0	3	533.670	1.030	1	30		KDEFHN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](OC(=O)NCCN(C)C)[C@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000026656413	561809331	/nfs/dbraw/zinc/80/93/31/561809331.db2.gz	AWEQLLOTRXAUBW-UAHSCVOVSA-N	0	3	524.655	1.815	1	30		KDEFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000027526435	561866326	/nfs/dbraw/zinc/86/63/26/561866326.db2.gz	GNZRKCZTDXRJOT-HVRXFSNBSA-N	0	3	525.510	1.111	1	30		KDEFHN
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C=C(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H]([NH3+])[C@@H](O)[C@@H](C)O1	ZINC000027526435	561866324	/nfs/dbraw/zinc/86/63/24/561866324.db2.gz	GNZRKCZTDXRJOT-HVRXFSNBSA-N	0	3	525.510	1.111	1	30		KDEFHN
COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](N)Cc4ccccc4)ccc3C[C@@H]2C(=O)NO)cc1	ZINC000027870162	561888231	/nfs/dbraw/zinc/88/82/31/561888231.db2.gz	OQJDDSFZLIHVBH-DNQXCXABSA-N	0	3	524.599	1.825	1	30		KDEFHN
CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)c1nc2ccc(C(=O)[O-])cc2s1	ZINC000028116278	561903813	/nfs/dbraw/zinc/90/38/13/561903813.db2.gz	XNPQCHOSZVJBHP-VSKRKVRLSA-N	0	3	593.710	1.537	1	30		KDEFHN
CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CN(C)C)cc3N(C(C)=O)C[C@@H]2C(=O)NO)cc1	ZINC000028350333	561915381	/nfs/dbraw/zinc/91/53/81/561915381.db2.gz	XMKAMECIIHUBSZ-XMMPIXPASA-N	0	3	514.604	1.582	1	30		KDEFHN
CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(CN(C)C)cc3N(C(C)=O)C[C@H]2C(=O)NO)cc1	ZINC000028350341	561915336	/nfs/dbraw/zinc/91/53/36/561915336.db2.gz	XMKAMECIIHUBSZ-DEOSSOPVSA-N	0	3	514.604	1.582	1	30		KDEFHN
CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(C[NH2+]C)cc3N(C(C)=O)C[C@@H]2C(=O)N[O-])cc1	ZINC000028381092	561920141	/nfs/dbraw/zinc/92/01/41/561920141.db2.gz	ISBRGXFRKARDDV-HSZRJFAPSA-N	0	3	500.577	1.240	1	30		KDEFHN
CC#CCOc1ccc(S(=O)(=O)N2Cc3ccc(C[NH2+]C)cc3N(C(C)=O)C[C@H]2C(=O)N[O-])cc1	ZINC000028381099	561920106	/nfs/dbraw/zinc/92/01/06/561920106.db2.gz	ISBRGXFRKARDDV-QHCPKHFHSA-N	0	3	500.577	1.240	1	30		KDEFHN
CC(C)(C)c1csc(NC(=O)c2ccn3c(c2)nc(N2CCC[C@@H](OC(=O)NCC[N+](C)(C)CC(N)=O)C2)c(C=Cc2nn[n-]n2)c3=O)n1	ZINC000028874161	561975036	/nfs/dbraw/zinc/97/50/36/561975036.db2.gz	DJAPTFLSHOWNFF-HXUWFJFHSA-O	0	3	693.815	1.641	1	30		KDEFHN
CC(C)(C)c1csc(NC(=O)c2ccn3c(c2)nc(N2CCC[C@@H](OC(=O)NCC[N+](C)(C)CC(N)=O)C2)c(C=Cc2nnn[n-]2)c3=O)n1	ZINC000028874161	561975034	/nfs/dbraw/zinc/97/50/34/561975034.db2.gz	DJAPTFLSHOWNFF-HXUWFJFHSA-O	0	3	693.815	1.641	1	30		KDEFHN
CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)([C@H]3C=CC(=O)CC3)CC2)C1	ZINC000028949918	561981016	/nfs/dbraw/zinc/98/10/16/561981016.db2.gz	URVQRPXPRUWXPI-UCGXPXSYSA-N	0	3	569.722	1.815	1	30		KDEFHN
CN1CCN[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)([C@@H]3C=CC(=O)CC3)CC2)C1	ZINC000028949920	561981096	/nfs/dbraw/zinc/98/10/96/561981096.db2.gz	URVQRPXPRUWXPI-ZSQFBXSQSA-N	0	3	569.722	1.815	1	30		KDEFHN
Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)O[C@@H]3CC[NH2+]C3)CC2)CC1	ZINC000029040095	561990425	/nfs/dbraw/zinc/99/04/25/561990425.db2.gz	PWJXCFJUGNPSAZ-HXUWFJFHSA-N	0	3	508.641	1.590	1	30		KDEFHN
Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)O[C@H]3CC[NH2+]C3)CC2)CC1	ZINC000029040098	561990397	/nfs/dbraw/zinc/99/03/97/561990397.db2.gz	PWJXCFJUGNPSAZ-FQEVSTJZSA-N	0	3	508.641	1.590	1	30		KDEFHN
Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)OC[C@@H]3CCC[NH2+]3)CC2)CC1	ZINC000029040120	561990533	/nfs/dbraw/zinc/99/05/33/561990533.db2.gz	IKHATIJQVUIUCY-NRFANRHFSA-N	0	3	522.668	1.980	1	30		KDEFHN
Cc1ccccc1C1CCN(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)OC[C@H]3CCC[NH2+]3)CC2)CC1	ZINC000029040122	561990498	/nfs/dbraw/zinc/99/04/98/561990498.db2.gz	IKHATIJQVUIUCY-OAQYLSRUSA-N	0	3	522.668	1.980	1	30		KDEFHN
Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)OC[C@@H]3CCC[NH2+]3)CC2)CC1	ZINC000029040125	561990471	/nfs/dbraw/zinc/99/04/71/561990471.db2.gz	RMPKUSBLGZHQII-QFIPXVFZSA-N	0	3	547.678	1.852	1	30		KDEFHN
Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)OC[C@H]3CCC[NH2+]3)CC2)CC1	ZINC000029040131	561990503	/nfs/dbraw/zinc/99/05/03/561990503.db2.gz	RMPKUSBLGZHQII-JOCHJYFZSA-N	0	3	547.678	1.852	1	30		KDEFHN
Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)O[C@@H]3CC[NH2+]C3)CC2)CC1	ZINC000029040137	561990550	/nfs/dbraw/zinc/99/05/50/561990550.db2.gz	GHULRYOEOZAXEG-OAQYLSRUSA-N	0	3	533.651	1.462	1	30		KDEFHN
Cc1cc(C#N)ccc1C1CCN(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)O[C@H]3CC[NH2+]C3)CC2)CC1	ZINC000029040139	561990467	/nfs/dbraw/zinc/99/04/67/561990467.db2.gz	GHULRYOEOZAXEG-NRFANRHFSA-N	0	3	533.651	1.462	1	30		KDEFHN
Cc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)OC[C@@H]3CCC[NH2+]3)CC2)CC1	ZINC000029040147	561990528	/nfs/dbraw/zinc/99/05/28/561990528.db2.gz	NUZIOEFGCJGHAK-QFIPXVFZSA-N	0	3	545.662	1.762	1	30		KDEFHN
Cc1cc(C#N)ccc1C1=CCN(S(=O)(=O)CC2(C(=O)N[O-])CCN(C(=O)OC[C@H]3CCC[NH2+]3)CC2)CC1	ZINC000029040151	561990475	/nfs/dbraw/zinc/99/04/75/561990475.db2.gz	NUZIOEFGCJGHAK-JOCHJYFZSA-N	0	3	545.662	1.762	1	30		KDEFHN
COC[C@H]1OC(=O)C(CN2CCN(C3CCN(C)CC3)CC2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000029133965	562003769	/nfs/dbraw/zinc/00/37/69/562003769.db2.gz	AAISIAHCALLSAM-XBMOYTETSA-N	0	3	613.752	1.964	1	30		KDEFHN
COC[C@H]1OC(=O)C(CN(C)CCCN2CCN(C)CC2)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000029134137	562003954	/nfs/dbraw/zinc/00/39/54/562003954.db2.gz	AARBAVYWWQCGFS-BXQOSRMJSA-N	0	3	601.741	1.822	1	30		KDEFHN
COC[C@H]1OC(=O)C(CNCCCN(C)C)=C2C(=O)C(=O)C3=C([C@H](OC(C)=O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000029134669	562004232	/nfs/dbraw/zinc/00/42/32/562004232.db2.gz	JUZGWMNNWUFWNL-BNNBOEQISA-N	0	3	532.634	1.794	1	30		KDEFHN
COc1ccc(C=CC(=O)Nc2n[n-]c(C(=O)N[C@@H](CC3CCCCC3)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@@H](Cc3ccccc3)C(N)=O)n2)cc1	ZINC000029219304	562006930	/nfs/dbraw/zinc/00/69/30/562006930.db2.gz	VEBFQZXMHJSCBY-SWXKUJDOSA-N	0	3	743.870	1.935	1	30		KDEFHN
CC[C@@H](C)[C@@H](CN(CC(=O)N[C@@H](CCO)C(=O)[O-])Cc1cccc2ccccc21)NC[C@@H]([NH3+])CS	ZINC000036330322	562055677	/nfs/dbraw/zinc/05/56/77/562055677.db2.gz	RZBJVSPOAOKUHC-OLOOCYQZSA-N	0	3	504.697	1.855	1	30		KDEFHN
C#CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2c(CC)cn3c2c(c1)N(C)S(=O)(=O)CC3	ZINC000038324291	562070970	/nfs/dbraw/zinc/07/09/70/562070970.db2.gz	BOWMTWSMHYUISC-UKILVPOCSA-N	0	3	508.644	1.908	1	30		KDEFHN
N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@@H]1O	ZINC000043206644	562647110	/nfs/dbraw/zinc/64/71/10/562647110.db2.gz	DMXWXVXGQLCKOY-AYVTZFPOSA-N	0	3	505.366	1.692	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)OC	ZINC000049774963	562678854	/nfs/dbraw/zinc/67/88/54/562678854.db2.gz	UQSJLCRYRUETNA-VABKMULXSA-N	0	3	561.684	1.069	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)OC	ZINC000049774963	562678853	/nfs/dbraw/zinc/67/88/53/562678853.db2.gz	UQSJLCRYRUETNA-VABKMULXSA-N	0	3	561.684	1.069	1	30		KDEFHN
O=C(N[O-])C1(S(=O)(=O)c2ccc(N3CCC(C(=O)N4CCN(c5cc[nH+]cc5)CC4)CC3)cc2)CCOCC1	ZINC000049777168	562679739	/nfs/dbraw/zinc/67/97/39/562679739.db2.gz	CWKUARBGJRTUFB-UHFFFAOYSA-N	0	3	557.673	1.475	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H](O)CO	ZINC000049777446	562680043	/nfs/dbraw/zinc/68/00/43/562680043.db2.gz	XNJLPKPYJJTDMH-ORYMTKCHSA-N	0	3	696.850	1.321	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@H](O)CO	ZINC000049777446	562680042	/nfs/dbraw/zinc/68/00/42/562680042.db2.gz	XNJLPKPYJJTDMH-ORYMTKCHSA-N	0	3	696.850	1.321	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@@H](O)CO	ZINC000049777447	562680064	/nfs/dbraw/zinc/68/00/64/562680064.db2.gz	XNJLPKPYJJTDMH-BHSUFKTOSA-N	0	3	696.850	1.321	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NC[C@@H](O)CO	ZINC000049777447	562680063	/nfs/dbraw/zinc/68/00/63/562680063.db2.gz	XNJLPKPYJJTDMH-BHSUFKTOSA-N	0	3	696.850	1.321	1	30		KDEFHN
CCCCCCCCCCCCCCCCNC(=O)[C@@H]1[C@@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@H](CN)N1C(C)=O	ZINC000049777786	562680520	/nfs/dbraw/zinc/68/05/20/562680520.db2.gz	AKLOCGGRRCHMSS-KUHQBOCISA-N	0	3	623.792	1.654	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC[C@H](O)CO	ZINC000049777932	562680705	/nfs/dbraw/zinc/68/07/05/562680705.db2.gz	XMRJWZRMFNODGD-ORYMTKCHSA-N	0	3	696.850	1.321	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC[C@H](O)CO	ZINC000049777932	562680704	/nfs/dbraw/zinc/68/07/04/562680704.db2.gz	XMRJWZRMFNODGD-ORYMTKCHSA-N	0	3	696.850	1.321	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC[C@H](O)CO	ZINC000049777933	562680730	/nfs/dbraw/zinc/68/07/30/562680730.db2.gz	XMRJWZRMFNODGD-JVVMDBNWSA-N	0	3	696.850	1.321	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC[C@H](O)CO	ZINC000049777933	562680729	/nfs/dbraw/zinc/68/07/29/562680729.db2.gz	XMRJWZRMFNODGD-JVVMDBNWSA-N	0	3	696.850	1.321	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC[C@@H](O)CO	ZINC000049777934	562680680	/nfs/dbraw/zinc/68/06/80/562680680.db2.gz	XMRJWZRMFNODGD-BHSUFKTOSA-N	0	3	696.850	1.321	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC[C@@H](O)CO	ZINC000049777934	562680679	/nfs/dbraw/zinc/68/06/79/562680679.db2.gz	XMRJWZRMFNODGD-BHSUFKTOSA-N	0	3	696.850	1.321	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC[C@@H](O)CO	ZINC000049777935	562680683	/nfs/dbraw/zinc/68/06/83/562680683.db2.gz	XMRJWZRMFNODGD-VKONIRKNSA-N	0	3	696.850	1.321	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NC[C@@H](O)CO	ZINC000049777935	562680682	/nfs/dbraw/zinc/68/06/82/562680682.db2.gz	XMRJWZRMFNODGD-VKONIRKNSA-N	0	3	696.850	1.321	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)Nc1ccccn1	ZINC000049781225	562682826	/nfs/dbraw/zinc/68/28/26/562682826.db2.gz	ZOFALKZZHCFKRC-GSDHBNRESA-N	0	3	623.759	1.929	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)Nc1ccccn1	ZINC000049781225	562682825	/nfs/dbraw/zinc/68/28/25/562682825.db2.gz	ZOFALKZZHCFKRC-GSDHBNRESA-N	0	3	623.759	1.929	1	30		KDEFHN
CC[C@@H]1O[C@H](O[C@@H]2c3cc4c(cc3[C@@H]3[C@H]2OC(=O)[C@@]32C(=O)C=Cc3c(C)cc(OC)cc32)[C@@](O)([C@@H]2COC(=O)O2)C=C4)[C@H](NC)[C@@H](O)[C@H]1O	ZINC000049781933	562683103	/nfs/dbraw/zinc/68/31/03/562683103.db2.gz	XECYPPLKBGMCJR-SXMBQKQOSA-N	0	3	675.687	1.812	1	30		KDEFHN
CCCCCCCCCCCCCCCC(=O)N1[C@@H](CN)O[C@H]([C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H]1C(=O)OC	ZINC000049783838	562683275	/nfs/dbraw/zinc/68/32/75/562683275.db2.gz	QPUGKEGPNBFAGZ-TYDZDBEGSA-N	0	3	610.749	1.691	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N(C)CCc1ccccn1	ZINC000049832541	562687223	/nfs/dbraw/zinc/68/72/23/562687223.db2.gz	MAYBRSCOHVRSRI-DTXPUJKBSA-N	0	3	665.840	1.992	1	30		KDEFHN
CCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CO)C(=O)N(C)CCc1ccccn1	ZINC000049832541	562687222	/nfs/dbraw/zinc/68/72/22/562687222.db2.gz	MAYBRSCOHVRSRI-DTXPUJKBSA-N	0	3	665.840	1.992	1	30		KDEFHN
CC[C@H]1OC(=O)C(C)=C([O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H]([NH+](C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\O)[C@H](C)[C@@H](O)[C@]1(C)O	ZINC000049892889	562692251	/nfs/dbraw/zinc/69/22/51/562692251.db2.gz	JVHADULTHFPGKL-FUKLBAQWSA-N	0	3	602.766	1.984	1	30		KDEFHN
CN[C@@H]1[C@@H](O)[C@@H](O)[C@H](C)O[C@H]1O[C@@H]1c2cc3c(cc2[C@@H]2[C@H]1OC(=O)[C@@]21C(=O)C=Cc2c(C)cc(OC)cc21)[C@@](O)([C@@H]1COC(=O)O1)C=C3	ZINC000049898716	562692770	/nfs/dbraw/zinc/69/27/70/562692770.db2.gz	OBDNPHCYNBAIOJ-AWNUPGSBSA-N	0	3	661.660	1.422	1	30		KDEFHN
CN[C@@H]1[C@@H](O)[C@@H](O)[C@H](C)O[C@H]1O[C@@H]1c2cc3c(cc2[C@@H]2[C@H]1OC(=O)[C@@]21C(=O)C=Cc2c(C)cc(OC)cc21)[C@@](O)([C@H]1COC(=O)O1)C=C3	ZINC000049898717	562692761	/nfs/dbraw/zinc/69/27/61/562692761.db2.gz	OBDNPHCYNBAIOJ-QDSONFOJSA-N	0	3	661.660	1.422	1	30		KDEFHN
CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1	ZINC000064559000	562708303	/nfs/dbraw/zinc/70/83/03/562708303.db2.gz	SISZTYKGUNKWOD-MUUNZHRXSA-N	0	3	501.587	1.418	1	30		KDEFHN
C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@@H](O)[C@](C)(O)[C@@H](CC)OC(=O)C(C)=C([O-])[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O	ZINC000068200956	562715928	/nfs/dbraw/zinc/71/59/28/562715928.db2.gz	YWQVRHWLWCIYEI-UDKJSYBRSA-N	0	3	628.804	1.578	1	30		KDEFHN
COCCOCCOCCOCCOCCOCCOCC#Cc1cncc(OC[C@@H]2CCCN2C)c1	ZINC000071295890	562717336	/nfs/dbraw/zinc/71/73/36/562717336.db2.gz	YSJLNSWLJFDCCH-SANMLTNESA-N	0	3	524.655	1.652	1	30		KDEFHN
CCCCCCCCCCCCCCCC(=O)O[C@H]1CN(C)[C@@H](CO[C@@H]2O[C@H](CN)[C@@H](O)[C@H]2O)C(=O)N[C@@H]1CO	ZINC000071418515	562720172	/nfs/dbraw/zinc/72/01/72/562720172.db2.gz	WJWWGYAJQKVNPI-ZCIYXXHKSA-N	0	3	573.772	1.593	1	30		KDEFHN
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCC[NH2+]1)C(=O)N1Cc2cc(OCC(=O)N[O-])ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1	ZINC000072105120	562720724	/nfs/dbraw/zinc/72/07/24/562720724.db2.gz	GXSIKRXDVVRPGS-HGGVDMMUSA-N	0	3	581.670	1.754	1	30		KDEFHN
CC[C@H](C)[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(OC)cc1	ZINC000072121298	562724203	/nfs/dbraw/zinc/72/42/03/562724203.db2.gz	RQDZZZQVXWXCLF-HABQPGKKSA-N	0	3	583.686	1.986	1	30		KDEFHN
C=CCO[C@]1(C)C[C@@H](C)NC(=O)[C@H](C)[C@H](O)[C@@](C)(O)[C@@H](CC)OC(=O)C(C)=C([O-])[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O	ZINC000072148966	562730025	/nfs/dbraw/zinc/73/00/25/562730025.db2.gz	YWQVRHWLWCIYEI-QDOBMKLQSA-N	0	3	628.804	1.578	1	30		KDEFHN
C=CCO[C@]1(C)C[C@@H](C)C(=O)N[C@H](C)[C@H](O)[C@@](C)(O)[C@@H](CC)OC(=O)C(C)=C([O-])[C@H](C)[C@H]1O[C@@H]1O[C@H](C)C[C@H]([NH+](C)C)[C@H]1O	ZINC000072148967	562730000	/nfs/dbraw/zinc/73/00/00/562730000.db2.gz	DXBUGCCBEHRAPU-QDOBMKLQSA-N	0	3	628.804	1.578	1	30		KDEFHN
Nc1nc(N)nc(NCCCNC(=O)CCc2ccc(S(=O)(=O)n3c(C4(O)C=CC(=O)C=C4)cc4ccccc43)cc2)n1	ZINC000082152734	562740092	/nfs/dbraw/zinc/74/00/92/562740092.db2.gz	JIZPZXMLNHDSEG-UHFFFAOYSA-N	0	3	602.677	1.661	1	30		KDEFHN
NC(=[NH2+])NCc1c(CC2(c3ccccc3)CCCC2)c2c(c([O-])c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)c1ccccc1C2=O	ZINC000085593119	565149007	/nfs/dbraw/zinc/14/90/07/565149007.db2.gz	RQCYNSCHESZVQD-VJBWZFPCSA-N	0	3	631.682	1.174	1	30	biogenic,in-vitro	KDEFHN
NC(=[NH2+])NCc1c(CCc2ccccc2)c2c(c([O-])c1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OCCc1ccnc(N)c1)C(=O)c1ccccc1C2=O	ZINC000085593125	291726280	/nfs/dbraw/zinc/72/62/80/291726280.db2.gz	YJCLOILEVUHIAK-ZTWCHIQCSA-N	0	3	697.745	1.149	1	30	biogenic,in-vitro	KDEFHN
NC(=[NH2+])NCc1c(CCc2ccccc2)c2c(c([O-])c1O[C@H]1O[C@@H](C3(O)CCCCC3)[C@H](O)[C@@H](O)[C@@H]1O)C(=O)c1ccccc1C2=O	ZINC000085593135	291726277	/nfs/dbraw/zinc/72/62/77/291726277.db2.gz	QVBLSTQNOUWYMB-FRUKUSMWSA-N	0	3	645.709	1.608	1	30	biogenic,in-vitro	KDEFHN
CCCCC[C@@H]1C[C@@H](NC(N)=[NH2+])c2cc3c(c([O-])c2O[C@H]2O[C@@H](CO1)[C@H](O)[C@@H](O)[C@@H]2O)C(=O)c1ccccc1C3=O	ZINC000085593153	560065433	/nfs/dbraw/zinc/06/54/33/560065433.db2.gz	NYDCSPCFVDNQLM-BMBKHQQXSA-N	0	3	569.611	1.038	1	30	biogenic,in-vitro	KDEFHN
CC(=O)Oc1cc(CO)c2c(c1C=Cc1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3OCCNC(N)=[NH2+])c(C)c([O-])c1C2=O	ZINC000085593358	565149567	/nfs/dbraw/zinc/14/95/67/565149567.db2.gz	SQCKORWJYKWCJY-WORLJEPCSA-N	0	3	675.691	1.568	1	30	biogenic,in-vitro	KDEFHN
CO[C@H]1C[C@H](C)C=C2C(=O)C(=CC(=O)C2N2CC(N)C2)NC(=O)C(C)=CCC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O	ZINC000095548358	562759293	/nfs/dbraw/zinc/75/92/93/562759293.db2.gz	OVHHRNUIOUPBSA-UYCXGWHHSA-N	0	3	602.729	1.629	1	30		KDEFHN
Cc1nc(N)sc1CCCNC(=[NH2+])[N-]C(=O)CCCCC(=O)N=C(N)NCCCc1sc(N)nc1C	ZINC000095552575	562760678	/nfs/dbraw/zinc/76/06/78/562760678.db2.gz	KQNBLEJTQJSXMZ-UHFFFAOYSA-N	0	3	536.732	1.578	1	30		KDEFHN
C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccco1	ZINC000095588274	562774627	/nfs/dbraw/zinc/77/46/27/562774627.db2.gz	QYOGKEMLQNWNLK-AWIVKJGVSA-N	0	3	612.687	1.811	1	30		KDEFHN
C=C(C(N)=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1)c1ccco1	ZINC000095588845	562774750	/nfs/dbraw/zinc/77/47/50/562774750.db2.gz	QYOGKEMLQNWNLK-JNAYRKKUSA-N	0	3	612.687	1.811	1	30		KDEFHN
C[C@@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccncc2)Oc2cc(C#CCN(C)C)ccc2S1(=O)=O	ZINC000095600424	562778855	/nfs/dbraw/zinc/77/88/55/562778855.db2.gz	HVNBSBCCDAKDPU-TYBLODHISA-N	0	3	500.665	1.895	1	30		KDEFHN
N[C@@H](CC(=O)N1CCc2c(nc(C(F)(F)F)nc2C(F)(F)F)C1)CN1C(=O)CCC(F)(F)[C@H]1O	ZINC000096167442	562790457	/nfs/dbraw/zinc/79/04/57/562790457.db2.gz	DMXWXVXGQLCKOY-VXJOIVPMSA-N	0	3	505.366	1.692	1	30		KDEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](O)C4CC[NH+](C)CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173513	562791398	/nfs/dbraw/zinc/79/13/98/562791398.db2.gz	FTPWHFJTYZWOPY-UFHPHHKVSA-N	0	3	502.571	1.656	1	30		KDEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](O)C4CC[NH+](C)CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173514	562791402	/nfs/dbraw/zinc/79/14/02/562791402.db2.gz	FTPWHFJTYZWOPY-RBJSKKJNSA-N	0	3	502.571	1.656	1	30		KDEFHN
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cncc(NC(=O)C4CC[NH+](C)CC4)c3)NC(=O)[N-]C1=O)C2	ZINC000096173633	562791521	/nfs/dbraw/zinc/79/15/21/562791521.db2.gz	VEBZJOJBQZPEIO-HHHXNRCGSA-N	0	3	534.548	1.936	1	30		KDEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc(NC(=O)C4CC[NH+](C)CC4)c3)NC(=O)[N-]C1=O)C2	ZINC000096173634	562791546	/nfs/dbraw/zinc/79/15/46/562791546.db2.gz	OMKVYAUUSVBLPP-HHHXNRCGSA-N	0	3	516.558	1.797	1	30		KDEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(/C(=N/O)N4CCC[N@H+](C(C)C)CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173756	562791554	/nfs/dbraw/zinc/79/15/54/562791554.db2.gz	QNZRTJWRJTWXMA-OABVPOGTSA-N	0	3	558.639	1.833	1	30		KDEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(/C(=N/O)N4CCC[N@@H+](C(C)C)CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000096173756	562791553	/nfs/dbraw/zinc/79/15/53/562791553.db2.gz	QNZRTJWRJTWXMA-OABVPOGTSA-N	0	3	558.639	1.833	1	30		KDEFHN
CN1CCN(N=c2cnc3ccc(C#CCNC(=O)c4cncn(Cc5ccc(F)c(F)c5)c4=O)cc3[nH]2)CC1	ZINC000096176148	562792116	/nfs/dbraw/zinc/79/21/16/562792116.db2.gz	SOWJWDBMENSUNC-UHFFFAOYSA-N	0	3	544.566	1.869	1	30		KDEFHN
O=C(NCC#Cc1ccc2ncnc(N3CCNCC3)c2c1)c1cncn(Cc2ccc(F)c(F)c2)c1=O	ZINC000096176266	562792289	/nfs/dbraw/zinc/79/22/89/562792289.db2.gz	MFKSCZYXCXLMFB-UHFFFAOYSA-N	0	3	515.524	1.704	1	30		KDEFHN
C=C1C(=O)O[C@@H]2C[C@@]1(C)C1C(=O)[C@]3(O)O[C@@]14[C@](O)(CC[C@H]1[C@H]3CC=C3CC=CC(=O)[C@@]31C)C(=O)O[C@@]24C	ZINC000096273224	562794465	/nfs/dbraw/zinc/79/44/65/562794465.db2.gz	OZDVKLAQLVYYJW-UCDWWPKISA-N	0	3	510.539	1.459	1	30		KDEFHN
C=C1C(=O)O[C@H]2C[C@]1(C)C1C(=O)[C@]3(O)O[C@@]14[C@](O)(CC[C@@H]1[C@H]3CC=C3CC=CC(=O)[C@]31C)C(=O)O[C@@]24C	ZINC000100777399	571824158	/nfs/dbraw/zinc/82/41/58/571824158.db2.gz	OZDVKLAQLVYYJW-HZBJIKFSSA-N	0	3	510.539	1.459	1	30	endogenous,in-man	KDEFHN
C=C1C(=O)O[C@H]2C[C@]1(C)C1C(=O)[C@]3(O)O[C@]14[C@]2(C)OC(=O)[C@@]4(O)CC[C@@H]1[C@H]3CC=C2CC=CC(=O)[C@]21C	ZINC000100777401	571824138	/nfs/dbraw/zinc/82/41/38/571824138.db2.gz	OZDVKLAQLVYYJW-ZWOVEMPUSA-N	0	3	510.539	1.459	1	30	endogenous,in-man	KDEFHN
C=C1C(=O)O[C@H]2C[C@]1(C)C1C(=O)[C@]3(O)O[C@]14[C@@]2(C)OC(=O)[C@]4(O)CC[C@@H]1[C@H]3CC=C2CC=CC(=O)[C@]21C	ZINC000100777403	571824170	/nfs/dbraw/zinc/82/41/70/571824170.db2.gz	OZDVKLAQLVYYJW-XYXJUCRQSA-N	0	3	510.539	1.459	1	30	endogenous,in-man	KDEFHN
C=C1C(=O)O[C@H]2C[C@]1(C)C1C(=O)[C@]3(O)O[C@]14[C@]2(C)OC(=O)[C@]4(O)CC[C@@H]1[C@H]3CC=C2CC=CC(=O)[C@]21C	ZINC000100777405	571824113	/nfs/dbraw/zinc/82/41/13/571824113.db2.gz	OZDVKLAQLVYYJW-COFJXCNMSA-N	0	3	510.539	1.459	1	30	endogenous,in-man	KDEFHN
CO[C@H]1C[C@H](C)CC2=C(NCCN(C)C)C(=O)C=C(NC(=O)C(C)=CCC3=NC(=O)O[C@@H](/C(C)=C/[C@H](C)[C@H]1O)[C@H]3OC)C2=O	ZINC000101031921	562808729	/nfs/dbraw/zinc/80/87/29/562808729.db2.gz	MDZAFBQZPJACOT-ZMLUQPSXSA-N	0	3	614.740	1.885	1	30		KDEFHN
COC[C@H]1OC(=O)C(CN(C)CCCN(C)C)=C2C(=O)C(=O)C3=C([C@H](O)C[C@@]4(C)[C@H]3CC[C@@H]4O)[C@]21C	ZINC000102301638	562813128	/nfs/dbraw/zinc/81/31/28/562813128.db2.gz	GCOBJOXGTRHUOX-MMHCEHLOSA-N	0	3	504.624	1.565	1	30		KDEFHN
CN1CCN(CCNc2nc3cc(Cl)c(C#CCCO)cc3nc2NCCN2CCN(C)CC2)CC1	ZINC000115764962	562829037	/nfs/dbraw/zinc/82/90/37/562829037.db2.gz	KZISLSUCJLREIN-UHFFFAOYSA-N	0	3	515.106	1.336	1	30		KDEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](C[NH3+])N4CC[C@@H](NC(=O)OC(C)(C)C)C4)cc3)NC(=O)[N-]C1=O)C2	ZINC000143218604	562834787	/nfs/dbraw/zinc/83/47/87/562834787.db2.gz	CIWKNCSUDGRQMY-JWVYXPPISA-N	0	3	602.692	1.880	1	30		KDEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](C[NH3+])N4CC[C@H](NC(=O)OC(C)(C)C)C4)cc3)NC(=O)[N-]C1=O)C2	ZINC000143218807	562834809	/nfs/dbraw/zinc/83/48/09/562834809.db2.gz	CIWKNCSUDGRQMY-BMHXJBQBSA-N	0	3	602.692	1.880	1	30		KDEFHN
CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2)CC1	ZINC000143326789	562834877	/nfs/dbraw/zinc/83/48/77/562834877.db2.gz	WUBUATFMXOJTOY-MUUNZHRXSA-N	0	3	519.577	1.558	1	30		KDEFHN
N#CC1(NC(=O)[C@@H]2C[C@@H](S(=O)(=O)c3ccccc3Cl)CN2C(=O)C2(c3ncc(Cl)cc3F)CNC2)CC1	ZINC000146990242	562839033	/nfs/dbraw/zinc/83/90/33/562839033.db2.gz	KBOFMZZQYJBQLI-QAPCUYQASA-N	0	3	566.442	1.984	1	30		KDEFHN
CCCCN1CCN(/C(=N/O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)cc5C4=O)NC(=O)NC3=O)cc2)CC1	ZINC000149648723	562842753	/nfs/dbraw/zinc/84/27/53/562842753.db2.gz	HORFJXMNDRUASC-SIJZPPASSA-N	0	3	558.639	1.834	1	30		KDEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(NC(=O)C4CC[NH+](C)CC4)cc3)NC(=O)[N-]C1=O)C2	ZINC000149835101	562842833	/nfs/dbraw/zinc/84/28/33/562842833.db2.gz	RHFKYNSMBHVYRH-MUUNZHRXSA-N	0	3	515.570	1.561	1	30		KDEFHN
COc1ccc(S(=O)(=O)[C@@H]2C[C@@H](C(=O)NC3(C#N)CC3)N(C(=O)C3(c4ccc(Cl)cn4)CNC3)C2)c(Cl)c1	ZINC000150225052	562842989	/nfs/dbraw/zinc/84/29/89/562842989.db2.gz	FVTJPALETWZNEA-MJGOQNOKSA-N	0	3	578.478	1.854	1	30		KDEFHN
NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H]([C@@](O)(c2c[nH]c3cc(Br)ccc32)c2c3[n-]oc(=O)c3ccc2Br)NC1=O	ZINC000162608200	562849265	/nfs/dbraw/zinc/84/92/65/562849265.db2.gz	HHZVDLQSGVLYRE-OFJJYEOVSA-N	0	3	649.300	1.400	1	30		KDEFHN
NC(=[NH2+])NCCC[C@@H]1NC(=O)[C@H]([C@](O)(c2c[nH]c3cc(Br)ccc32)c2c3[n-]oc(=O)c3ccc2Br)NC1=O	ZINC000162608310	562849272	/nfs/dbraw/zinc/84/92/72/562849272.db2.gz	HHZVDLQSGVLYRE-BQMFCVJUSA-N	0	3	649.300	1.400	1	30		KDEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3nc(-c4ccc(N5CC[NH2+]CC5)nc4)ccc3OC)NC(=O)[N-]C1=O)C2	ZINC000167590787	562850978	/nfs/dbraw/zinc/85/09/78/562850978.db2.gz	LQDVPSDWUMXYTM-SSEXGKCCSA-N	0	3	567.606	1.156	1	30		KDEFHN
CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@@H]1/C2=C/C#C[C@H]3O[C@@]3([C@@H]3COC(=O)O3)C#CC2=C[C@H]1OC(=O)c1c(C)ccc2c(C)cc(OC)cc21	ZINC000169292673	562852036	/nfs/dbraw/zinc/85/20/36/562852036.db2.gz	FYQZGCBXYVWXSP-LCHZDSEPSA-N	0	3	657.672	1.990	1	30	in-man	KDEFHN
CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@H]1/C2=C/C#C[C@H]3O[C@@]3([C@@H]3COC(=O)O3)C#CC2=C[C@H]1OC(=O)c1c(C)ccc2c(C)cc(OC)cc21	ZINC000169292675	562852033	/nfs/dbraw/zinc/85/20/33/562852033.db2.gz	FYQZGCBXYVWXSP-YGDXMKJVSA-N	0	3	657.672	1.990	1	30	in-man	KDEFHN
CCCCCCCCSC[C@H](N)C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N(C)C)O[C@@H]1CO	ZINC000169314291	562855716	/nfs/dbraw/zinc/85/57/16/562855716.db2.gz	FRODFFDJIOSKHW-PXBBLBRZSA-N	0	3	509.677	1.049	1	30		KDEFHN
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(/C(CO)=N/NOS(=O)(=O)c1ccc(C)cc1)C[C@@H]3O[C@H]1C[C@H]([NH3+])[C@H](O)[C@H](C)O1	ZINC000169317468	562855992	/nfs/dbraw/zinc/85/59/92/562855992.db2.gz	WINMBSWBXLYXPO-ADALZPOHSA-N	0	3	727.745	1.007	1	30		KDEFHN
NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)[O-])c1cccc2ccccc21	ZINC000169326338	562857803	/nfs/dbraw/zinc/85/78/03/562857803.db2.gz	DTIUITSVJUDOJE-CQJMVLFOSA-N	0	3	621.764	1.204	1	30		KDEFHN
NC(=[NH2+])NCCC[C@H](N)C(=O)N[C@H](CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CS)C(=O)[O-])c1cccc2ccccc21	ZINC000169326340	562857789	/nfs/dbraw/zinc/85/77/89/562857789.db2.gz	DTIUITSVJUDOJE-QYOOZWMWSA-N	0	3	621.764	1.204	1	30		KDEFHN
CN[C@@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@@H]1O[C@@H]1/C2=C/C#C[C@H]3O[C@@]3([C@H]3COC(=O)O3)C#CC2=C[C@H]1OC(=O)c1cccc2c(C)cc(OC)cc12	ZINC000169358632	562863992	/nfs/dbraw/zinc/86/39/92/562863992.db2.gz	INENPLBOLCGOAH-RFNBFDFKSA-N	0	3	643.645	1.682	1	30		KDEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](C[NH3+])N4CC[C@@H](NC(=O)OC(C)(C)C)C4)cc3)NC(=O)[N-]C1=O)C2	ZINC000169694505	562865336	/nfs/dbraw/zinc/86/53/36/562865336.db2.gz	CIWKNCSUDGRQMY-CZWFEPJWSA-N	0	3	602.692	1.880	1	30		KDEFHN
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](N=O)N4CC[NH2+]C[C@@H]4C)c(F)c3)NC(=O)[N-]C1=O)C2	ZINC000169694506	562865316	/nfs/dbraw/zinc/86/53/16/562865316.db2.gz	AYHQPKVQZYDVMT-GDHFEQTISA-N	0	3	552.538	1.618	1	30		KDEFHN
COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](N=O)N4CC[NH2+]C[C@@H]4C)c(F)c3)NC(=O)[N-]C1=O)C2	ZINC000169694507	562865344	/nfs/dbraw/zinc/86/53/44/562865344.db2.gz	AYHQPKVQZYDVMT-YPNMQLSXSA-N	0	3	552.538	1.618	1	30		KDEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc([C@@H](N=O)N4CCCN(C)CC4)c3)NC(=O)NC1=O)C2	ZINC000169694527	562865411	/nfs/dbraw/zinc/86/54/11/562865411.db2.gz	QDUZJQJFIIPLHV-WNCULLNHSA-N	0	3	531.573	1.078	1	30		KDEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cncc([C@H](N=O)N4CCCN(C)CC4)c3)NC(=O)NC1=O)C2	ZINC000169694528	562865392	/nfs/dbraw/zinc/86/53/92/562865392.db2.gz	QDUZJQJFIIPLHV-YIXXDRMTSA-N	0	3	531.573	1.078	1	30		KDEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](N=O)N4CC[NH2+]C[C@@H]4C)cc3)NC(=O)[N-]C1=O)C2	ZINC000169694555	562865474	/nfs/dbraw/zinc/86/54/74/562865474.db2.gz	QRJMASABBOESKY-XMFBKKLCSA-N	0	3	516.558	1.340	1	30		KDEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](N=O)N4CC[NH2+]C[C@@H]4C)cc3)NC(=O)[N-]C1=O)C2	ZINC000169694556	562865466	/nfs/dbraw/zinc/86/54/66/562865466.db2.gz	QRJMASABBOESKY-QUYYBVGASA-N	0	3	516.558	1.340	1	30		KDEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@@H](N=O)N4[C@H](C)C[NH2+]C[C@@H]4C)cc3)NC(=O)[N-]C1=O)C2	ZINC000169694557	562865455	/nfs/dbraw/zinc/86/54/55/562865455.db2.gz	JISPOIZPNBJWKP-VJVGGNEHSA-N	0	3	530.585	1.728	1	30		KDEFHN
COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc([C@H](N=O)N4[C@H](C)C[NH2+]C[C@@H]4C)cc3)NC(=O)[N-]C1=O)C2	ZINC000169694558	562865470	/nfs/dbraw/zinc/86/54/70/562865470.db2.gz	JISPOIZPNBJWKP-FYHGMKBNSA-N	0	3	530.585	1.728	1	30		KDEFHN
COc1cc(C#Cc2cn(C3CN(C(=O)/C=C/CN4CC[C@H](O)C4)C3)c3ncnc(N)c23)cc(OC)c1	ZINC000222797676	562879890	/nfs/dbraw/zinc/87/98/90/562879890.db2.gz	YTDWYXQAKOWNAV-SHTLVRLNSA-N	0	3	502.575	1.437	1	30		KDEFHN
COc1cc(C#Cc2cn(C3CN(C(=O)/C=C/CN4CC[C@@H](O)C4)C3)c3ncnc(N)c23)cc(OC)c1	ZINC000222797906	562879947	/nfs/dbraw/zinc/87/99/47/562879947.db2.gz	YTDWYXQAKOWNAV-YEFOHOTDSA-N	0	3	502.575	1.437	1	30		KDEFHN
CN(C)S(=O)(=O)CCN[C@@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1	ZINC000222976100	562880015	/nfs/dbraw/zinc/88/00/15/562880015.db2.gz	QFGADQQYHNPRGI-OGWOLHLISA-N	0	3	591.638	1.733	1	30		KDEFHN
CN(C)S(=O)(=O)CCN[C@H]1CC[C@H](n2cc(C(N)=O)c(Nc3ccc(S(=O)(=O)C(F)(F)F)cc3)n2)[C@@H](C#N)C1	ZINC000222976166	562880026	/nfs/dbraw/zinc/88/00/26/562880026.db2.gz	QFGADQQYHNPRGI-ALKREAHSSA-N	0	3	591.638	1.733	1	30		KDEFHN
COCCN(C)C/C=C/C(=O)N1CC(n2cc(C#Cc3cc(OC)cc(OC)c3)c3c2ncnc3N)C1	ZINC000225143535	562880791	/nfs/dbraw/zinc/88/07/91/562880791.db2.gz	MQPOUQSCGWATSJ-AATRIKPKSA-N	0	3	504.591	1.948	1	30		KDEFHN
CN[C@H]1[C@H](O)[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1/C2=C/C#C[C@H]3O[C@@]3([C@H]3COC(=O)O3)C#CC2=C[C@H]1OC(=O)c1c(O)ccc2c(OC)cc(OC)cc21	ZINC000299843343	562888960	/nfs/dbraw/zinc/88/89/60/562888960.db2.gz	GAXXGOFOQZRBSM-DHNSXVBFSA-N	0	3	675.643	1.088	1	30		KDEFHN
CN[C@H]1[C@H](O)[C@@H](O)[C@@H](C)O[C@H]1O[C@@H]1/C2=C/C#C[C@H]3O[C@@]3([C@H]3COC(=O)O3)C#CC2=C[C@H]1OC(=O)c1c(O)ccc2c(OC)cc(OC)cc21	ZINC000299843344	562888976	/nfs/dbraw/zinc/88/89/76/562888976.db2.gz	GAXXGOFOQZRBSM-MYNFMUIOSA-N	0	3	675.643	1.088	1	30		KDEFHN
CNC(=O)c1ccc(C(=O)Oc2ccc(S(=O)(=O)[C@]3(C(=O)N[O-])CCC4(C3)CC[NH2+]CC4)cc2)cc1	ZINC000299857574	562892284	/nfs/dbraw/zinc/89/22/84/562892284.db2.gz	FNFHIYYWCVXHOL-RUZDIDTESA-N	0	3	515.588	1.837	1	30		KDEFHN
CNC(=O)c1ccc(C(=O)Oc2ccc(S(=O)(=O)[C@@]3(C(=O)N[O-])CCC4(C3)CC[NH2+]CC4)cc2)cc1	ZINC000299857576	562892286	/nfs/dbraw/zinc/89/22/86/562892286.db2.gz	FNFHIYYWCVXHOL-VWLOTQADSA-N	0	3	515.588	1.837	1	30		KDEFHN
CC[C@H](C)C(=O)O[C@]12[C@H]([C@@H]3C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=CC4[C@@]3(O)[C@H](C)[C@H]1OC(C)=O)C2(C)C	ZINC000299857860	562892361	/nfs/dbraw/zinc/89/23/61/562892361.db2.gz	DEJYWSYLQZVYOP-JOGLVBHNSA-N	0	3	504.576	1.277	1	30		KDEFHN
CC[C@@H](C)C(=O)O[C@]12[C@H]([C@@H]3C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=CC4[C@@]3(O)[C@H](C)[C@H]1OC(C)=O)C2(C)C	ZINC000299857861	562892367	/nfs/dbraw/zinc/89/23/67/562892367.db2.gz	DEJYWSYLQZVYOP-TWPPUMBOSA-N	0	3	504.576	1.277	1	30		KDEFHN
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)[C@H](C)CC)nn3)CC2)n1	ZINC000072111866	562721965	/nfs/dbraw/zinc/72/19/65/562721965.db2.gz	VKEODQMASKOYPB-DUQIMVFOSA-N	0	3	735.891	1.279	3	30		KDEFHN
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)[C@@H](C)CC)nn3)CC2)n1	ZINC000072111867	562721961	/nfs/dbraw/zinc/72/19/61/562721961.db2.gz	VKEODQMASKOYPB-GFLPGQDNSA-N	0	3	735.891	1.279	3	30		KDEFHN
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3ccc(O)cc3)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1	ZINC000072113946	562722499	/nfs/dbraw/zinc/72/24/99/562722499.db2.gz	LYLIJPWGFFUCCL-CDZUIXILSA-N	0	3	735.891	1.279	3	30		KDEFHN
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)CC(C)C)nn3)CC2)n1	ZINC000072127014	562725563	/nfs/dbraw/zinc/72/55/63/562725563.db2.gz	IQWSNHCVEMYTCJ-YCVJPRETSA-N	0	3	685.875	1.377	3	30		KDEFHN
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H]([C@@H](C)CC)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)n1	ZINC000072132853	562726967	/nfs/dbraw/zinc/72/69/67/562726967.db2.gz	LJVNJDYJKFIWGH-BOAXMXEYSA-N	0	3	735.891	1.279	3	30		KDEFHN
C#CCOCCOCCOCCNc1nc(N2CCOCC2)nc(N2CCN(C(=O)[C@H](Cc3cc4ccccc4[nH]3)n3cc([C@@H](N)Cc4ccc(O)cc4)nn3)CC2)n1	ZINC000095544246	562757666	/nfs/dbraw/zinc/75/76/66/562757666.db2.gz	DRECUWJFNMJBMF-UNVMMQEESA-N	0	3	808.945	1.957	3	30		KDEFHN