smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1cc(C(=O)N2CCC([N@@H+]3CCc4ccccc4C3)CC2)c(=O)[nH]c1=O	ZINC000217439564	206362799	/nfs/dbraw/zinc/36/27/99/206362799.db2.gz	XGMAIHZJCSWCGN-UHFFFAOYSA-N	1	0	368.437	0.737	50	70		FCIARO
CN(C[C@H]1Cc2ccccc2C[N@@H+]1C)C(=O)c1c[nH]c2ncnn2c1=O	ZINC000217575258	206364869	/nfs/dbraw/zinc/36/48/69/206364869.db2.gz	OTXZPRPCPCNVEJ-CQSZACIVSA-N	1	0	352.398	0.546	50	70		FCIARO
CCc1nccn1CCC(=O)NC1CCN(C(=O)N2CCOCC2)CC1	ZINC000217084503	488441554	/nfs/dbraw/zinc/44/15/54/488441554.db2.gz	MBVUJGGGHOUQFM-UHFFFAOYSA-N	1	0	363.462	0.868	50	70		FCIARO
C[NH+](C)C[C@@H]1[C@H]2CN(S(=O)(=O)c3cccc(C(=O)NCCF)c3)C[C@H]21	ZINC000217052228	488441716	/nfs/dbraw/zinc/44/17/16/488441716.db2.gz	DGQJVOYVLOFLSF-PHZGNYQRSA-N	1	0	369.462	0.814	50	70		FCIARO
C[NH+](C)CCO[C@H]1CCOC[C@H]1NC(=O)c1nc2ccccc2[nH]c1=O	ZINC000218363351	206369623	/nfs/dbraw/zinc/36/96/23/206369623.db2.gz	KHOLCOHVCWONSZ-CABCVRRESA-N	1	0	360.414	0.389	50	70		FCIARO
Cc1cc(=O)[nH]c(CCNC(=O)c2ccc(N3CC[NH+](C)CC3)cc2)n1	ZINC000218359150	526120816	/nfs/dbraw/zinc/12/08/16/526120816.db2.gz	OTKUPAPIKJECPM-UHFFFAOYSA-N	1	0	355.442	0.803	50	70		FCIARO
O=C(C1CC[NH+](Cc2ccco2)CC1)N1CCN(Cc2nc[nH]n2)CC1	ZINC000216914980	526302872	/nfs/dbraw/zinc/30/28/72/526302872.db2.gz	UJSPUVWTHIRPFK-UHFFFAOYSA-N	1	0	358.446	0.954	50	70		FCIARO
C[NH+](C)C[C@@H](O)c1cc2n(n1)CCN(C(=O)c1cnc(C3CC3)nc1)C2	ZINC000218242372	521830341	/nfs/dbraw/zinc/83/03/41/521830341.db2.gz	KVAGTCDLHXVRRD-MRXNPFEDSA-N	1	0	356.430	0.802	50	70		FCIARO
C[NH+](C)CCOc1ccc(CN2CCn3nc([C@H](O)CO)cc3C2)cc1	ZINC000217201429	521797407	/nfs/dbraw/zinc/79/74/07/521797407.db2.gz	PIJFLFSDQTUJQE-LJQANCHMSA-N	1	0	360.458	0.865	50	70		FCIARO
O=C(c1cnccn1)N1CCC([N@@H+]2CCCn3nc(CO)cc3C2)CC1	ZINC000217039064	206363358	/nfs/dbraw/zinc/36/33/58/206363358.db2.gz	AHJFOVUTFZAHDG-UHFFFAOYSA-N	1	0	356.430	0.676	50	70		FCIARO
C[NH+](C)CCNC(=O)C[C@@H]1NC(=O)N(Cc2ccccc2Cl)C1=O	ZINC000218281452	521778918	/nfs/dbraw/zinc/77/89/18/521778918.db2.gz	IPBQBOVEYLNHDK-ZDUSSCGKSA-N	1	0	352.822	0.828	50	70		FCIARO
[NH3+][C@@H]1CCN(C(=O)CS(=O)(=O)Cc2cccc(Br)c2)C1	ZINC000160271830	488790130	/nfs/dbraw/zinc/79/01/30/488790130.db2.gz	NGAXSLWJZUZTMO-GFCCVEGCSA-N	1	0	361.261	0.924	50	70		FCIARO
CN(CC(=O)N1CCC2(CC1)C(=O)NCCC[N@H+]2C)Cc1cccnc1	ZINC000217180679	522429735	/nfs/dbraw/zinc/42/97/35/522429735.db2.gz	KEOAZJRBSSXPHP-UHFFFAOYSA-N	1	0	359.474	0.326	50	70		FCIARO
O=C(c1c[nH]nc1-n1cnnn1)N1CC[NH+](C2Cc3ccccc3C2)CC1	ZINC000218703654	206372977	/nfs/dbraw/zinc/37/29/77/206372977.db2.gz	FWJXYIOGJKESRH-UHFFFAOYSA-N	1	0	364.413	0.311	50	70		FCIARO
CN(CC(=O)N1CCN(c2ccc3nccn3n2)CC1)Cc1ccncc1	ZINC000217074271	488441721	/nfs/dbraw/zinc/44/17/21/488441721.db2.gz	SCMQFZLDUVHIAE-UHFFFAOYSA-N	1	0	365.441	0.905	50	70		FCIARO
C[NH+](C)C1(CNc2c(=O)c(=O)c2NCC(=O)N2CCCC2)CCCCC1	ZINC000218395915	524037825	/nfs/dbraw/zinc/03/78/25/524037825.db2.gz	TWRMEFBSNFGSFL-UHFFFAOYSA-N	1	0	362.474	0.993	50	70		FCIARO
CN1C(=O)N(C)C2(CCN(C(=O)CN3Cc4ccccc4C3)CC2)C1=O	ZINC000217103401	488441895	/nfs/dbraw/zinc/44/18/95/488441895.db2.gz	IQHQTANWMWKMJJ-UHFFFAOYSA-N	1	0	356.426	0.887	50	70		FCIARO
COC(=O)N1CCCC[C@@H]1C(=O)N1CCN(c2cc(C)[nH+]c(N)n2)CC1	ZINC000218399939	536417434	/nfs/dbraw/zinc/41/74/34/536417434.db2.gz	SVHSXDXOPZTPJQ-CYBMUJFWSA-N	1	0	362.434	0.637	50	70		FCIARO
Cc1nc2c(c(=O)[nH]1)CCN(C(=O)CN1CCOc3ccccc3C1)CC2	ZINC000217022540	488441518	/nfs/dbraw/zinc/44/15/18/488441518.db2.gz	SPUTURUXWDJXMI-UHFFFAOYSA-N	1	0	368.437	0.900	50	70		FCIARO
COCC[N@@H+]1CC[C@@H](CN(C)C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C1	ZINC000217086112	488441842	/nfs/dbraw/zinc/44/18/42/488441842.db2.gz	CQSUPDOIQKVNIG-LBPRGKRZSA-N	1	0	360.414	0.257	50	70		FCIARO
C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)C1CCN(C(=O)c2ccncc2)CC1	ZINC000218473508	488442806	/nfs/dbraw/zinc/44/28/06/488442806.db2.gz	HVYYPDWYYIYXSA-XMTFNYHQSA-N	1	0	372.469	0.768	50	70		FCIARO
O=C(N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+]1CCCC1)c1ccc2c(c1)OCC(=O)N2	ZINC000218037173	488442925	/nfs/dbraw/zinc/44/29/25/488442925.db2.gz	PVQUNZBHVNHMAD-QRVDHSFSSA-N	1	0	357.410	0.999	50	70		FCIARO
C[NH+](C)CCOc1ccc(CN2CCn3nc([C@@H](O)CO)cc3C2)cc1	ZINC000217201423	521799924	/nfs/dbraw/zinc/79/99/24/521799924.db2.gz	PIJFLFSDQTUJQE-IBGZPJMESA-N	1	0	360.458	0.865	50	70		FCIARO
Nc1nc(C2CC([NH3+])C2)cc(N2CCN(CC(=O)N3CCCCC3)CC2)n1	ZINC000218466054	527547572	/nfs/dbraw/zinc/54/75/72/527547572.db2.gz	YAWOHYPCISXEJK-UHFFFAOYSA-N	1	0	373.505	0.398	50	70		FCIARO
C[NH+](C)CCO[C@H]1CCOC[C@H]1NC(=O)c1scc2c1OCCO2	ZINC000218131615	209663822	/nfs/dbraw/zinc/66/38/22/209663822.db2.gz	QUZLAKGWQXJDDZ-NEPJUHHUSA-N	1	0	356.444	0.985	50	70		FCIARO
C[NH+](C)C[C@H](O)c1cc2n(n1)CCCN(C(=O)Cn1ccc(=O)cc1)C2	ZINC000218273794	488442669	/nfs/dbraw/zinc/44/26/69/488442669.db2.gz	AWURUCDVLJJDAQ-KRWDZBQOSA-N	1	0	359.430	0.072	50	70		FCIARO
C[NH+](C)CCCNC(=O)C[C@@H]1NC(=O)N(Cc2cccc(F)c2)C1=O	ZINC000218183154	488442537	/nfs/dbraw/zinc/44/25/37/488442537.db2.gz	QXVXLULFRWXVLI-AWEZNQCLSA-N	1	0	350.394	0.704	50	70		FCIARO
CN(C)C(=O)CN1CCCN(C(=O)COc2ncnc3ccccc32)CC1	ZINC000217111416	488441763	/nfs/dbraw/zinc/44/17/63/488441763.db2.gz	XJCNBGHBMKRKBR-UHFFFAOYSA-N	1	0	371.441	0.631	50	70		FCIARO
CC[NH+]1CCN(CC(=O)N[C@@H]2CCOC[C@H]2OCc2cscn2)CC1	ZINC000218647471	488443153	/nfs/dbraw/zinc/44/31/53/488443153.db2.gz	VHIYGNJRLGNYTO-HZPDHXFCSA-N	1	0	368.503	0.571	50	70		FCIARO
O=C(N[C@@H]1CCOC[C@H]1OCCO)C1CC[NH+](Cc2ccco2)CC1	ZINC000218045195	526935090	/nfs/dbraw/zinc/93/50/90/526935090.db2.gz	CLNQXKAGXSRRCZ-IAGOWNOFSA-N	1	0	352.431	0.774	50	70		FCIARO
C[NH+]1CCN(c2ccc(C(=O)NCCc3nc(N)cc(=O)[nH]3)cc2)CC1	ZINC000218235084	523923602	/nfs/dbraw/zinc/92/36/02/523923602.db2.gz	KHXJRNWAZDCQEU-UHFFFAOYSA-N	1	0	356.430	0.489	50	70		FCIARO
C[NH+](C)CCO[C@@H]1COCC[C@H]1NC(=O)c1ccc2c(c1)OCC(=O)N2	ZINC000218558326	488443299	/nfs/dbraw/zinc/44/32/99/488443299.db2.gz	WZHADYSWLFYDPC-GDBMZVCRSA-N	1	0	363.414	0.483	50	70		FCIARO
C[NH+](C)C[C@H](O)c1cc2n(n1)CCN(C(=O)c1cnc(C3CC3)nc1)C2	ZINC000218242437	521861896	/nfs/dbraw/zinc/86/18/96/521861896.db2.gz	KVAGTCDLHXVRRD-INIZCTEOSA-N	1	0	356.430	0.802	50	70		FCIARO
O=C(COc1ccc2nncn2n1)NC1CC[NH+](Cc2ccncc2)CC1	ZINC000218337080	526973780	/nfs/dbraw/zinc/97/37/80/526973780.db2.gz	FIVUGTWYJFOMKG-UHFFFAOYSA-N	1	0	367.413	0.679	50	70		FCIARO
Cn1c(CN2CCCN(C(=O)c3ccoc3)CC2)nnc1[C@H]1C[C@@H]([NH3+])C1	ZINC000218281674	222680061	/nfs/dbraw/zinc/68/00/61/222680061.db2.gz	WUAANDHNAARRFU-SHTZXODSSA-N	1	0	358.446	0.961	50	70		FCIARO
C[NH+](C)C[C@H](O)c1cc2n(n1)CCN(C(=O)CN1CCCCCC1=O)C2	ZINC000218445018	521862403	/nfs/dbraw/zinc/86/24/03/521862403.db2.gz	DNDTZJLBZOMJGU-INIZCTEOSA-N	1	0	363.462	0.223	50	70		FCIARO
COCC[N@@H+]1CC[C@H](CN(C)C(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)C1	ZINC000217086140	488441815	/nfs/dbraw/zinc/44/18/15/488441815.db2.gz	CQSUPDOIQKVNIG-GFCCVEGCSA-N	1	0	360.414	0.257	50	70		FCIARO
O=c1oc2ccccc2n1CCN1CCCn2nc([C@@H](O)CO)cc2C1	ZINC000217646982	488442260	/nfs/dbraw/zinc/44/22/60/488442260.db2.gz	PIYHLEXKAOWCHL-INIZCTEOSA-N	1	0	358.398	0.723	50	70		FCIARO
O=c1oc2ccccc2n1CCN1CCCn2nc([C@H](O)CO)cc2C1	ZINC000217647062	488442361	/nfs/dbraw/zinc/44/23/61/488442361.db2.gz	PIYHLEXKAOWCHL-MRXNPFEDSA-N	1	0	358.398	0.723	50	70		FCIARO
COCCc1noc(CN2CCCn3nc([C@@H](O)C[NH+](C)C)cc3C2)n1	ZINC000218666206	488443412	/nfs/dbraw/zinc/44/34/12/488443412.db2.gz	BPZYVOSVXXFGID-HNNXBMFYSA-N	1	0	364.450	0.456	50	70		FCIARO
CNS(=O)(=O)c1ccc(CN2CCCn3nc(CO)cc3C2)cc1	ZINC000217667649	488442342	/nfs/dbraw/zinc/44/23/42/488442342.db2.gz	YTSRMUQITIQARI-UHFFFAOYSA-N	1	0	350.444	0.689	50	70		FCIARO
CS(=O)(=O)N[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1[NH2+]C1CCN(Cc2ccco2)CC1	ZINC000218636286	488443120	/nfs/dbraw/zinc/44/31/20/488443120.db2.gz	UTUAOOXDVASUBP-YYIAUSFCSA-N	1	0	369.487	0.539	50	70		FCIARO
O=C(N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+]1CCCC1)c1ccc2[nH]c(=O)c(=O)[nH]c2c1	ZINC000218472926	488442561	/nfs/dbraw/zinc/44/25/61/488442561.db2.gz	UCSQYYYSKLOZNU-MSQAHXEGSA-N	1	0	370.409	0.198	50	70		FCIARO
O=C(c1cc(-n2cnnn2)ccc1O)N1CC[NH+](C2CCOCC2)CC1	ZINC000218240728	488442810	/nfs/dbraw/zinc/44/28/10/488442810.db2.gz	QZGSLAGHNXBZKV-UHFFFAOYSA-N	1	0	358.402	0.305	50	70		FCIARO
O=C([C@H]1CCC[N@H+](Cc2ccco2)C1)N1CCN(c2ncc[nH]c2=O)CC1	ZINC000217440852	526537384	/nfs/dbraw/zinc/53/73/84/526537384.db2.gz	FFTZCRPTERFOQE-HNNXBMFYSA-N	1	0	371.441	0.924	50	70		FCIARO
C[NH+](C)C[C@@H](O)c1cc2n(n1)CCN(C(=O)CN1CCCCCC1=O)C2	ZINC000218444939	521827985	/nfs/dbraw/zinc/82/79/85/521827985.db2.gz	DNDTZJLBZOMJGU-MRXNPFEDSA-N	1	0	363.462	0.223	50	70		FCIARO
O=C([C@@H]1CCC[N@H+](Cc2ccco2)C1)N1CCN(c2ncc[nH]c2=O)CC1	ZINC000217440787	526469341	/nfs/dbraw/zinc/46/93/41/526469341.db2.gz	FFTZCRPTERFOQE-OAHLLOKOSA-N	1	0	371.441	0.924	50	70		FCIARO
COCCc1noc(CN2CCCn3nc([C@H](O)C[NH+](C)C)cc3C2)n1	ZINC000218666307	488443403	/nfs/dbraw/zinc/44/34/03/488443403.db2.gz	BPZYVOSVXXFGID-OAHLLOKOSA-N	1	0	364.450	0.456	50	70		FCIARO
Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)NCc1ccc(C[NH+]2CCCC2)cc1	ZINC000217383601	525401446	/nfs/dbraw/zinc/40/14/46/525401446.db2.gz	YSBZWHUIXMXSOV-UHFFFAOYSA-N	1	0	356.426	0.826	50	70		FCIARO
Cc1cc(C)n2nc(C(=O)N[C@H]3[C@H]4CCO[C@H]4[C@@H]3[NH+]3CCCC3)nc2n1	ZINC000218211595	488442579	/nfs/dbraw/zinc/44/25/79/488442579.db2.gz	FMQGKKOEHBRCFP-LXTVHRRPSA-N	1	0	356.430	0.723	50	70		FCIARO
CN1CC[N@H+](C)[C@@H](CC(=O)N2CCc3nnc(-c4ccccc4)n3CC2)C1	ZINC000217386263	488442388	/nfs/dbraw/zinc/44/23/88/488442388.db2.gz	PBGFFWMYYDBMED-KRWDZBQOSA-N	1	0	368.485	0.966	50	70		FCIARO
COCc1nc(C2CC([NH3+])C2)cc(N2CCN(c3cnccn3)CC2)n1	ZINC000218157614	132272681	/nfs/dbraw/zinc/27/26/81/132272681.db2.gz	MTRNAIUZOFIYQV-UHFFFAOYSA-N	1	0	355.446	0.944	50	70		FCIARO
C[N@@H+]1CCCN(CC(=O)NCCc2csc(-c3ncccn3)n2)CC1	ZINC000218004898	523806037	/nfs/dbraw/zinc/80/60/37/523806037.db2.gz	IDRIWFGQAIBYQY-UHFFFAOYSA-N	1	0	360.487	0.896	50	70		FCIARO
C[NH+](C)C[C@@H](O)c1cc2n(n1)CCCN(C(=O)Cn1ccc(=O)cc1)C2	ZINC000218273727	488442800	/nfs/dbraw/zinc/44/28/00/488442800.db2.gz	AWURUCDVLJJDAQ-QGZVFWFLSA-N	1	0	359.430	0.072	50	70		FCIARO
COC(=O)N1CCCC[C@H]1C(=O)N1CCN(c2cc(C)[nH+]c(N)n2)CC1	ZINC000218400012	536416949	/nfs/dbraw/zinc/41/69/49/536416949.db2.gz	SVHSXDXOPZTPJQ-ZDUSSCGKSA-N	1	0	362.434	0.637	50	70		FCIARO