smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCOC[C@H](O)C[NH2+][C@H](c1nc(-c2ccc3c(c2)OCO3)no1)[C@@H](C)CC	ZINC000169677944	570599584	/nfs/dbraw/zinc/59/95/84/570599584.db2.gz	GFEPFYPAYDNANK-JOQOYGCGSA-N	1	0	387.436	2.153	10	30		GEEERO
COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccccn2)c1	ZINC000103115845	525756884	/nfs/dbraw/zinc/75/68/84/525756884.db2.gz	JLUQYZSTCGMKRZ-VZCCSQPZSA-N	1	0	381.432	2.074	10	30		GEEERO
O=S1(=O)CC[C@H](CNC(N[C@@H]2CCC[C@@H](C(F)(F)F)C2)=[NH+]C2CC2)C1	ZINC000262410624	645629449	/nfs/dbraw/zinc/62/94/49/645629449.db2.gz	PFSRKUBKKISWGX-YRGRVCCFSA-N	1	0	381.464	2.240	10	30		GEEERO
C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000155216941	531666623	/nfs/dbraw/zinc/66/66/23/531666623.db2.gz	XUDBOGOVTKLADJ-BXUZGUMPSA-N	1	0	384.299	2.178	10	30		GEEERO
C=CCn1nc(C(=O)N2CCCCC2)c2c1CC[C@@H]([NH2+]CCC(=O)OCC)C2	ZINC000014538465	203776633	/nfs/dbraw/zinc/77/66/33/203776633.db2.gz	YWQLFPCQTASICG-MRXNPFEDSA-N	1	0	388.512	2.095	10	30		GEEERO
C[NH+]=C(NCc1ccc(S(N)(=O)=O)s1)N[C@@H](C)c1ccc(C)c(F)c1	ZINC000179184610	644453518	/nfs/dbraw/zinc/45/35/18/644453518.db2.gz	KZWTYIATTRNCGB-NSHDSACASA-N	1	0	384.502	2.269	10	30		GEEERO
N#Cc1cc(Br)ccc1N1CCC[C@@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1	ZINC000261707416	645595309	/nfs/dbraw/zinc/59/53/09/645595309.db2.gz	PGYVPNKPSXGSRQ-BBRMVZONSA-N	1	0	391.313	2.405	10	30		GEEERO
CC(C)[N@H+]1C[C@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)[C@@H](C)C1	ZINC000155255323	531669086	/nfs/dbraw/zinc/66/90/86/531669086.db2.gz	FVIUYVZHCGJAIW-NHYWBVRUSA-N	1	0	386.315	2.328	10	30		GEEERO
C=CCC[C@H](O)C[NH+]1CCN(Cc2nc(C(=O)N(CCC)CCC)co2)CC1	ZINC000034677645	518728788	/nfs/dbraw/zinc/72/87/88/518728788.db2.gz	SMUFDZMPPYRBEV-SFHVURJKSA-N	1	0	392.544	2.382	10	30		GEEERO
COc1cccc([C@@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)c1	ZINC000103098083	524105066	/nfs/dbraw/zinc/10/50/66/524105066.db2.gz	CIYWARQOIHKVJP-LAFOYAEKSA-N	1	0	395.459	2.464	10	30		GEEERO
CC(C)C12CN3CC(C[N@H+](C1)CC3)/C2=N\NC(=S)N[C@H](C)c1ccccc1	ZINC000253495707	570483788	/nfs/dbraw/zinc/48/37/88/570483788.db2.gz	OFWAPYSLHCQOPC-GWDQZQQNSA-N	1	0	385.581	2.471	10	30		GEEERO
C#CCOc1ccc(Br)cc1CNC[C@@H](O)C[NH+]1CCCCC1	ZINC000195422523	645377651	/nfs/dbraw/zinc/37/76/51/645377651.db2.gz	GOQNRDLWRNFFHF-QGZVFWFLSA-N	1	0	381.314	2.398	10	30		GEEERO
N#Cc1cc(Br)cc(S(=O)(=O)NC[C@H]2CCn3ccnc3C2)c1	ZINC000328637931	570786414	/nfs/dbraw/zinc/78/64/14/570786414.db2.gz	WCUWMEMUBLGVGE-NSHDSACASA-N	1	0	395.282	2.058	10	30		GEEERO
CC[NH+]=C(NCc1ccc(Br)cc1C)N[C@@H]1CCc2ncnn2C1	ZINC000155158189	644066558	/nfs/dbraw/zinc/06/65/58/644066558.db2.gz	OSPUHJMHWAQEOM-OAHLLOKOSA-N	1	0	391.317	2.419	10	30		GEEERO
CCOc1cc(C#N)cc(Br)c1OCC(=O)N1CC[C@@H]([NH+](C)C)C1	ZINC000170866395	644293786	/nfs/dbraw/zinc/29/37/86/644293786.db2.gz	XSSVDMPSBJUSDT-CYBMUJFWSA-N	1	0	396.285	2.261	10	30		GEEERO
Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)C[N+]12CCN(CC1)CC2	ZINC000055051149	717130482	/nfs/dbraw/zinc/13/04/82/717130482.db2.gz	YYRKARODSOWTHP-UHFFFAOYSA-O	1	0	379.484	2.332	10	30		GEEERO
C=CCC[C@@H](O)C[NH+]1CCN(Cc2nc(C(=O)N(CCC)CCC)co2)CC1	ZINC000034677644	518718125	/nfs/dbraw/zinc/71/81/25/518718125.db2.gz	SMUFDZMPPYRBEV-GOSISDBHSA-N	1	0	392.544	2.382	10	30		GEEERO
C[NH+]=C(NCc1ccc(S(N)(=O)=O)s1)N[C@H](C)c1ccc(C)c(F)c1	ZINC000179184599	644453504	/nfs/dbraw/zinc/45/35/04/644453504.db2.gz	KZWTYIATTRNCGB-LLVKDONJSA-N	1	0	384.502	2.269	10	30		GEEERO
C=CCOc1c(Br)cc(CNC[C@H]2C[NH2+]C[C@@H]2O)cc1OCC	ZINC000262090973	645616371	/nfs/dbraw/zinc/61/63/71/645616371.db2.gz	GZBWRGBDHHBUNM-ZFWWWQNUSA-N	1	0	385.302	2.083	10	30		GEEERO
CCOC(=O)C[N@+]1(C)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1	ZINC000473245009	717182844	/nfs/dbraw/zinc/18/28/44/717182844.db2.gz	SEVCTUCCZYBJER-WTIAFYNJSA-N	1	0	390.500	2.390	10	30	in-man	GEEERO
C=CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CC[NH+](C)CC1	ZINC000226278051	570935613	/nfs/dbraw/zinc/93/56/13/570935613.db2.gz	BXYHXHSKWXWICD-UHFFFAOYSA-N	1	0	385.386	2.306	10	30		GEEERO
COc1ccc(C2(COC(=O)C[N+](C)(C)C)C(=O)c3ccccc3C2=O)cc1	ZINC000033754799	717121455	/nfs/dbraw/zinc/12/14/55/717121455.db2.gz	ZSTLVLWAQXDPTN-UHFFFAOYSA-N	1	0	382.436	2.262	10	30		GEEERO
CC12CN3CC(C[N@H+](C1)CC3)/C2=N\NC(=S)Nc1ccc(F)c(Cl)c1	ZINC000103535580	520789748	/nfs/dbraw/zinc/78/97/48/520789748.db2.gz	IXJJNHPKYOXBFJ-RCCKNPSSSA-N	1	0	381.908	2.389	10	30		GEEERO
N#Cc1cccc(C(=O)N(CC(=O)N2CC[NH2+]CC2)Cc2cccc(Cl)c2)c1	ZINC000033032896	570670135	/nfs/dbraw/zinc/67/01/35/570670135.db2.gz	JATMFVMHQSFPPN-UHFFFAOYSA-N	1	0	396.878	2.286	10	30		GEEERO
N#Cc1ccc(N2CCC[C@H](CNC(=O)[C@H]3CCC[NH2+]3)C2)c(Br)c1	ZINC000261607871	645589226	/nfs/dbraw/zinc/58/92/26/645589226.db2.gz	DARIEIYHNUMOQD-GDBMZVCRSA-N	1	0	391.313	2.405	10	30		GEEERO
C#CCOc1ccc(Br)cc1CNC[C@H](O)C[NH+]1CCCCC1	ZINC000195422515	645377723	/nfs/dbraw/zinc/37/77/23/645377723.db2.gz	GOQNRDLWRNFFHF-KRWDZBQOSA-N	1	0	381.314	2.398	10	30		GEEERO
C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@H]1CCN(c2ccc(Br)cc2)C1	ZINC000262796305	645646118	/nfs/dbraw/zinc/64/61/18/645646118.db2.gz	PRXVCTNRLDXVJX-QRTARXTBSA-N	1	0	395.345	2.354	10	30		GEEERO
C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@H]([NH2+]CC1(O)CCCCC1)C2	ZINC000014748550	206247729	/nfs/dbraw/zinc/24/77/29/206247729.db2.gz	ZCAWEQQOQFHXMT-KRWDZBQOSA-N	1	0	386.540	2.447	10	30		GEEERO
COc1cccc([C@H]2C(C(=O)c3ccncc3)=C(O)C(=O)N2CCC[NH+](C)C)c1	ZINC000103098086	524168980	/nfs/dbraw/zinc/16/89/80/524168980.db2.gz	CIYWARQOIHKVJP-HQMFNGAOSA-N	1	0	395.459	2.464	10	30		GEEERO
C=CCC[C@H](O)C[N@@H+](CCN1CCOCC1)Cc1ccc(OC)c(OC)c1	ZINC000036095587	570535013	/nfs/dbraw/zinc/53/50/13/570535013.db2.gz	BZFWUPUHQMVRPH-IBGZPJMESA-N	1	0	378.513	2.165	10	30		GEEERO
C[NH+]=C(NCCN1CCCS1(=O)=O)N[C@H](C)c1ccc(Cl)cc1Cl	ZINC000114087768	643406799	/nfs/dbraw/zinc/40/67/99/643406799.db2.gz	YRDXJVKJPKXSRF-LLVKDONJSA-N	1	0	393.340	2.255	10	30		GEEERO
C[NH+]=C(NCc1cc(Br)cs1)N1CCO[C@@H](c2cnn(C)c2)C1	ZINC000261846499	645605144	/nfs/dbraw/zinc/60/51/44/645605144.db2.gz	XIIICWOHYADBQY-CQSZACIVSA-N	1	0	398.330	2.393	10	30		GEEERO
O=C(C[N+]12CCN(CC1)CC2)Nc1cccc(COCCOc2ccccc2)c1	ZINC000055051139	717130393	/nfs/dbraw/zinc/13/03/93/717130393.db2.gz	SXRLMFVUDLOIGF-UHFFFAOYSA-O	1	0	396.511	2.367	10	30		GEEERO
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@@H]([NH2+]CCCSC)C2	ZINC000014530373	206247161	/nfs/dbraw/zinc/24/71/61/206247161.db2.gz	SKXDXPOHIOQURZ-OAHLLOKOSA-N	1	0	394.610	2.458	10	30		GEEERO
COc1cccc2c1nc(N1CCC[C@@H]([NH3+])C1)n(Cc1ccccc1C#N)c2=O	ZINC000014961087	207035590	/nfs/dbraw/zinc/03/55/90/207035590.db2.gz	CWYRIAXMURYWCO-QGZVFWFLSA-N	1	0	389.459	2.253	10	30		GEEERO
CCN[C@](C)(CS(=O)(=O)c1ccc(Oc2ccccc2)cc1)C(=O)NO	ZINC000026647765	207317690	/nfs/dbraw/zinc/31/76/90/207317690.db2.gz	IYMQHQXCXLDREF-GOSISDBHSA-N	1	0	378.450	2.126	10	30		GEEERO
CCOC(=O)c1c(-c2ccco2)csc1NC(=O)C[N+]12CCN(CC1)CC2	ZINC000029221443	717116967	/nfs/dbraw/zinc/11/69/67/717116967.db2.gz	JCNYKGIYFZIBJI-UHFFFAOYSA-O	1	0	390.485	2.269	10	30		GEEERO
C=C[C@@H]1C[N@H+]2CC[C@@]3(c4ccccc4NC3=O)[C@@H]2C[C@H]1/C(=C\OC)C(=O)OC	ZINC000255988708	206284038	/nfs/dbraw/zinc/28/40/38/206284038.db2.gz	MUVGVMUWMAGNSY-VSTIRTDWSA-N	1	0	382.460	2.476	10	30		GEEERO
C[C@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000246734026	645491285	/nfs/dbraw/zinc/49/12/85/645491285.db2.gz	XUDBOGOVTKLADJ-FZMZJTMJSA-N	1	0	384.299	2.178	10	30		GEEERO
N#Cc1c(Br)cccc1N1CCC[C@@H](CNC(=O)[C@H]2CCC[NH2+]2)C1	ZINC000261624823	645591741	/nfs/dbraw/zinc/59/17/41/645591741.db2.gz	GOIVSKXAUQYADL-XJKSGUPXSA-N	1	0	391.313	2.405	10	30		GEEERO
CC(C)[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCC[C@H](C(F)(F)F)C1	ZINC000262461135	645631201	/nfs/dbraw/zinc/63/12/01/645631201.db2.gz	XNILOJYPCFBNNB-MELADBBJSA-N	1	0	383.480	2.486	10	30		GEEERO
Cc1ccc(NC(=O)c2ccccc2)cc1NC(=O)C[N+]12CCN(CC1)CC2	ZINC000055051145	717130640	/nfs/dbraw/zinc/13/06/40/717130640.db2.gz	QWUHUTMHTXYRML-UHFFFAOYSA-O	1	0	379.484	2.332	10	30		GEEERO
C=C[C@H](CO)[NH2+][C@@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000022060360	206251971	/nfs/dbraw/zinc/25/19/71/206251971.db2.gz	YVIWGLISZALAAO-NZSAHSFTSA-N	1	0	375.513	2.317	10	30	in-vitro	GEEERO
C=C[C@@H](O)C[NH2+][C@@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000035644482	519296365	/nfs/dbraw/zinc/29/63/65/519296365.db2.gz	NFBUPCPRGWUWHW-CEXWTWQISA-N	1	0	375.513	2.317	10	30	in-vitro	GEEERO
C#CCOC(=O)c1cc(N(C)C(=O)C(F)(F)F)ccc1N1CC[NH+](CC)CC1	ZINC000226278076	570935538	/nfs/dbraw/zinc/93/55/38/570935538.db2.gz	IRCNKPCHBDUFCM-UHFFFAOYSA-N	1	0	397.397	2.144	10	30		GEEERO
C#CCOC(=O)c1cc(NC(=O)C(F)(F)F)ccc1N1CC[NH+](CC)CC1	ZINC000226278130	570936409	/nfs/dbraw/zinc/93/64/09/570936409.db2.gz	ZKTMQYAQSQPXKE-UHFFFAOYSA-N	1	0	383.370	2.119	10	30		GEEERO
C=CCOc1c(Br)cc(CNC[C@@H]2C[NH2+]C[C@@H]2O)cc1OCC	ZINC000262090968	645616303	/nfs/dbraw/zinc/61/63/03/645616303.db2.gz	GZBWRGBDHHBUNM-HIFRSBDPSA-N	1	0	385.302	2.083	10	30		GEEERO
C=CCC[C@@H](O)C[N@@H+](CCN1CCOCC1)Cc1ccc(OC)c(OC)c1	ZINC000036095585	570535037	/nfs/dbraw/zinc/53/50/37/570535037.db2.gz	BZFWUPUHQMVRPH-LJQANCHMSA-N	1	0	378.513	2.165	10	30		GEEERO
C=C[C@H](CO)[NH2+][C@@H](C(=O)N[C@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000022060358	206250970	/nfs/dbraw/zinc/25/09/70/206250970.db2.gz	YVIWGLISZALAAO-BHIYHBOVSA-N	1	0	375.513	2.317	10	30	in-vitro	GEEERO
C=C[C@@H](O)C[NH2+][C@@H](C(=O)N[C@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000035644485	519296689	/nfs/dbraw/zinc/29/66/89/519296689.db2.gz	NFBUPCPRGWUWHW-GUDVDZBRSA-N	1	0	375.513	2.317	10	30	in-vitro	GEEERO
O=S1(=O)CC[C@@H](CNC(NC2CCC(C(F)(F)F)CC2)=[NH+]C2CC2)C1	ZINC000262435380	645630436	/nfs/dbraw/zinc/63/04/36/645630436.db2.gz	SZHHKSFHLUZLKF-HIFPTAJRSA-N	1	0	381.464	2.240	10	30		GEEERO
COc1cccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2ccccn2)c1	ZINC000103115840	525759119	/nfs/dbraw/zinc/75/91/19/525759119.db2.gz	JLUQYZSTCGMKRZ-LYHOESIGSA-N	1	0	381.432	2.074	10	30		GEEERO
C[NH+]=C(NCCN1CCCS1(=O)=O)N[C@@H](C)c1ccc(Cl)cc1Cl	ZINC000114087767	643406646	/nfs/dbraw/zinc/40/66/46/643406646.db2.gz	YRDXJVKJPKXSRF-NSHDSACASA-N	1	0	393.340	2.255	10	30		GEEERO
N#Cc1ccc(N2CCC[C@@H](CNC(=O)[C@@H]3CCC[NH2+]3)C2)c(Br)c1	ZINC000261607873	645590414	/nfs/dbraw/zinc/59/04/14/645590414.db2.gz	DARIEIYHNUMOQD-HOCLYGCPSA-N	1	0	391.313	2.405	10	30		GEEERO
CCOC(=O)c1c(C2CC2)csc1NC(=O)[C@@H](C)[N+]12CCN(CC1)CC2	ZINC000029229040	717117733	/nfs/dbraw/zinc/11/77/33/717117733.db2.gz	QCVIXTKAJHRJCR-CYBMUJFWSA-O	1	0	378.518	2.275	10	30		GEEERO
C=CCn1nc(C(=O)N2CCCC2)c2c1CC[C@@H]([NH2+]CC1(O)CCCCC1)C2	ZINC000014748549	209166755	/nfs/dbraw/zinc/16/67/55/209166755.db2.gz	ZCAWEQQOQFHXMT-QGZVFWFLSA-N	1	0	386.540	2.447	10	30		GEEERO
C=CCN1CC[C@@]2(CN(C(=O)c3cc(F)ccc3F)CC[N@H+]2C)CCC1=O	ZINC000095370453	518867859	/nfs/dbraw/zinc/86/78/59/518867859.db2.gz	VDRACPDTTOIFFR-HXUWFJFHSA-N	1	0	377.435	2.290	10	30		GEEERO
CC[NH+]=C(NCc1ccc(Br)cc1C)N[C@H]1CCc2ncnn2C1	ZINC000155158285	644066713	/nfs/dbraw/zinc/06/67/13/644066713.db2.gz	OSPUHJMHWAQEOM-HNNXBMFYSA-N	1	0	391.317	2.419	10	30		GEEERO
N#Cc1c(Br)cccc1N1CCC[C@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1	ZINC000261624814	645591645	/nfs/dbraw/zinc/59/16/45/645591645.db2.gz	GOIVSKXAUQYADL-CJNGLKHVSA-N	1	0	391.313	2.405	10	30		GEEERO
C=CCOc1c(Br)cc(CNC[C@@H]2C[NH2+]C[C@H]2O)cc1OCC	ZINC000262090971	645616334	/nfs/dbraw/zinc/61/63/34/645616334.db2.gz	GZBWRGBDHHBUNM-UKRRQHHQSA-N	1	0	385.302	2.083	10	30		GEEERO
C=CCn1nc(C(=O)N2CCSCC2)c2c1CC[C@H]([NH2+]CCCSC)C2	ZINC000014530374	209166509	/nfs/dbraw/zinc/16/65/09/209166509.db2.gz	SKXDXPOHIOQURZ-HNNXBMFYSA-N	1	0	394.610	2.458	10	30		GEEERO
C=CCN1CC[C@]2(CN(C(=O)c3cc(F)ccc3F)CC[N@H+]2C)CCC1=O	ZINC000095370452	518866874	/nfs/dbraw/zinc/86/68/74/518866874.db2.gz	VDRACPDTTOIFFR-FQEVSTJZSA-N	1	0	377.435	2.290	10	30		GEEERO
C[NH+]=C(NCc1ccc(Br)s1)N1CCO[C@H](c2cnn(C)c2)C1	ZINC000261737971	645597442	/nfs/dbraw/zinc/59/74/42/645597442.db2.gz	KHBWGIVLNZQOFL-ZDUSSCGKSA-N	1	0	398.330	2.393	10	30		GEEERO
C=CCN1CC[C@]2(CN(Cc3cn4ccc(C)cc4n3)CC[N@H+]2C)CCC1=O	ZINC000092001555	518870743	/nfs/dbraw/zinc/87/07/43/518870743.db2.gz	FXUKAFVFUPXPAQ-QFIPXVFZSA-N	1	0	381.524	2.327	10	30		GEEERO
N#Cc1ccc(N2CCC[C@H](CNC(=O)[C@@H]3CCC[NH2+]3)C2)c(Br)c1	ZINC000261607874	645590282	/nfs/dbraw/zinc/59/02/82/645590282.db2.gz	DARIEIYHNUMOQD-ZBFHGGJFSA-N	1	0	391.313	2.405	10	30		GEEERO
C[NH+]=C(NCc1ccc(Br)s1)N1CCO[C@@H](c2cnn(C)c2)C1	ZINC000261737967	645597383	/nfs/dbraw/zinc/59/73/83/645597383.db2.gz	KHBWGIVLNZQOFL-CYBMUJFWSA-N	1	0	398.330	2.393	10	30		GEEERO
CCOC(=O)C[N@@+]1(C)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1	ZINC000473245006	717182791	/nfs/dbraw/zinc/18/27/91/717182791.db2.gz	SEVCTUCCZYBJER-OIBXWCBGSA-N	1	0	390.500	2.390	10	30	in-man	GEEERO
C=C[C@H](CO)[NH2+][C@H](C(=O)N[C@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000022060351	209175272	/nfs/dbraw/zinc/17/52/72/209175272.db2.gz	YVIWGLISZALAAO-QRQLOZEOSA-N	1	0	375.513	2.317	10	30	in-vitro	GEEERO
N#Cc1ccc(N2CCC[C@@H](CNC(=O)[C@H]3CCC[NH2+]3)C2)c(Br)c1	ZINC000261607872	645589488	/nfs/dbraw/zinc/58/94/88/645589488.db2.gz	DARIEIYHNUMOQD-GOEBONIOSA-N	1	0	391.313	2.405	10	30		GEEERO
N#Cc1cc(Br)ccc1N1CCC[C@H](CNC(=O)[C@H]2CCC[NH2+]2)C1	ZINC000261707420	645595101	/nfs/dbraw/zinc/59/51/01/645595101.db2.gz	PGYVPNKPSXGSRQ-CZUORRHYSA-N	1	0	391.313	2.405	10	30		GEEERO
C[NH+]=C(NCC1CCC(C(F)(F)F)CC1)N1CCS(=O)(=O)C(C)(C)C1	ZINC000262000774	645615683	/nfs/dbraw/zinc/61/56/83/645615683.db2.gz	UKAWSAIGPZVOTL-UHFFFAOYSA-N	1	0	383.480	2.440	10	30		GEEERO
CC(C)[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N[C@@H]1CCC[C@@H](C(F)(F)F)C1	ZINC000262461128	645631082	/nfs/dbraw/zinc/63/10/82/645631082.db2.gz	XNILOJYPCFBNNB-BFHYXJOUSA-N	1	0	383.480	2.486	10	30		GEEERO
COc1ccc(C(NC(=O)C[N+]23CCN(CC2)CC3)c2ccc(OC)cc2)cc1	ZINC000029223812	717116754	/nfs/dbraw/zinc/11/67/54/717116754.db2.gz	VSYAFAYLEVKAAB-UHFFFAOYSA-O	1	0	396.511	2.055	10	30		GEEERO
CCOC(=O)c1c(C2CC2)csc1NC(=O)[C@H](C)[N+]12CCN(CC1)CC2	ZINC000029229045	717117970	/nfs/dbraw/zinc/11/79/70/717117970.db2.gz	QCVIXTKAJHRJCR-ZDUSSCGKSA-O	1	0	378.518	2.275	10	30		GEEERO
CC1(C)NC(=[NH2+])NC(=N)N1c1cccc(CNC(=O)Nc2cccc(C#N)c2)c1	ZINC000016955949	209234556	/nfs/dbraw/zinc/23/45/56/209234556.db2.gz	OTIOCWZVXQZACT-UHFFFAOYSA-N	1	0	390.451	2.065	10	30		GEEERO
N#Cc1cc(Br)ccc1N1CCC[C@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1	ZINC000261707418	645595069	/nfs/dbraw/zinc/59/50/69/645595069.db2.gz	PGYVPNKPSXGSRQ-CJNGLKHVSA-N	1	0	391.313	2.405	10	30		GEEERO
C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@@H]1CCN(c2ccccc2Br)C1	ZINC000262813318	645646223	/nfs/dbraw/zinc/64/62/23/645646223.db2.gz	VXRMPHFGINCOPQ-VBQJREDUSA-N	1	0	395.345	2.354	10	30		GEEERO
N#Cc1ccc(C(=O)N(CCC(=O)N2CC[NH2+]CC2)CCc2ccccc2)cc1	ZINC000035421665	570354157	/nfs/dbraw/zinc/35/41/57/570354157.db2.gz	DMDNAPHUEIFQFH-UHFFFAOYSA-N	1	0	390.487	2.065	10	30		GEEERO
O=S1(=O)CC[C@H](CNC(NC2CCC(C(F)(F)F)CC2)=[NH+]C2CC2)C1	ZINC000262435381	645630303	/nfs/dbraw/zinc/63/03/03/645630303.db2.gz	SZHHKSFHLUZLKF-PNESKVBLSA-N	1	0	381.464	2.240	10	30		GEEERO
CC(C)[N@@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)C1	ZINC000155255209	531667686	/nfs/dbraw/zinc/66/76/86/531667686.db2.gz	FVIUYVZHCGJAIW-ABAIWWIYSA-N	1	0	386.315	2.328	10	30		GEEERO
CC(C)[N@@H+]1C[C@@H](C)[C@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)C1	ZINC000246169396	532531499	/nfs/dbraw/zinc/53/14/99/532531499.db2.gz	FVIUYVZHCGJAIW-IAQYHMDHSA-N	1	0	386.315	2.328	10	30		GEEERO
C=C[C@@H]1C[N@H+]2CC[C@@]3(c4ccccc4NC3=O)[C@@H]2C[C@H]1/C(=C/OC)C(=O)OC	ZINC000255988706	212136987	/nfs/dbraw/zinc/13/69/87/212136987.db2.gz	MUVGVMUWMAGNSY-GMEDPQTISA-N	1	0	382.460	2.476	10	30		GEEERO
C=C[C@H](CO)[NH2+][C@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000022060354	212105458	/nfs/dbraw/zinc/10/54/58/212105458.db2.gz	YVIWGLISZALAAO-NEWSRXKRSA-N	1	0	375.513	2.317	10	30	in-vitro	GEEERO
N#Cc1c(Br)cccc1N1CCC[C@@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1	ZINC000261624809	645591534	/nfs/dbraw/zinc/59/15/34/645591534.db2.gz	GOIVSKXAUQYADL-BBRMVZONSA-N	1	0	391.313	2.405	10	30		GEEERO
C=CCOc1c(Br)cc(CNC[C@H]2C[NH2+]C[C@H]2O)cc1OCC	ZINC000262090965	645616184	/nfs/dbraw/zinc/61/61/84/645616184.db2.gz	GZBWRGBDHHBUNM-DZGCQCFKSA-N	1	0	385.302	2.083	10	30		GEEERO
C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000246734035	645491328	/nfs/dbraw/zinc/49/13/28/645491328.db2.gz	XUDBOGOVTKLADJ-RISCZKNCSA-N	1	0	384.299	2.178	10	30		GEEERO
N#Cc1cc(Br)ccc1N1CCC[C@@H](CNC(=O)[C@H]2CCC[NH2+]2)C1	ZINC000261707423	645595340	/nfs/dbraw/zinc/59/53/40/645595340.db2.gz	PGYVPNKPSXGSRQ-XJKSGUPXSA-N	1	0	391.313	2.405	10	30		GEEERO
C[NH+]=C(NCc1cc(Br)cs1)N1CCO[C@H](c2cnn(C)c2)C1	ZINC000261846498	645605013	/nfs/dbraw/zinc/60/50/13/645605013.db2.gz	XIIICWOHYADBQY-AWEZNQCLSA-N	1	0	398.330	2.393	10	30		GEEERO
C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@@H]1CCN(c2ccc(Br)cc2)C1	ZINC000262796302	645646050	/nfs/dbraw/zinc/64/60/50/645646050.db2.gz	PRXVCTNRLDXVJX-LXZKKBNFSA-N	1	0	395.345	2.354	10	30		GEEERO
C=CCn1nc(C(=O)N2CCCCCC2)c2c1CC[C@H]([NH2+]CCC(=O)OC)C2	ZINC000014540280	212098263	/nfs/dbraw/zinc/09/82/63/212098263.db2.gz	NVPDCLXPTCTLFO-INIZCTEOSA-N	1	0	388.512	2.095	10	30		GEEERO
C=C[C@@H](O)C[NH2+][C@H](C(=O)N[C@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000035644491	519296525	/nfs/dbraw/zinc/29/65/25/519296525.db2.gz	NFBUPCPRGWUWHW-QRVBRYPASA-N	1	0	375.513	2.317	10	30	in-vitro	GEEERO
CC(C)[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)c2cc(Br)cc(C#N)c2)C1	ZINC000246169399	532532638	/nfs/dbraw/zinc/53/26/38/532532638.db2.gz	FVIUYVZHCGJAIW-XHDPSFHLSA-N	1	0	386.315	2.328	10	30		GEEERO
C=C[C@@H](O)C[NH2+][C@H](C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1)C(C)C	ZINC000035644488	519295982	/nfs/dbraw/zinc/29/59/82/519295982.db2.gz	NFBUPCPRGWUWHW-QYZOEREBSA-N	1	0	375.513	2.317	10	30	in-vitro	GEEERO
CC(C)[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)NC1CCC(C(F)(F)F)CC1	ZINC000262378837	645629677	/nfs/dbraw/zinc/62/96/77/645629677.db2.gz	KAKXAJNAOFQWKN-IYXRBSQSSA-N	1	0	383.480	2.486	10	30		GEEERO
CC(C)C12CN3CC(C[N@H+](C1)CC3)/C2=N\NC(=S)N[C@@H](C)c1ccccc1	ZINC000020468432	519559033	/nfs/dbraw/zinc/55/90/33/519559033.db2.gz	OFWAPYSLHCQOPC-SZXFBZADSA-N	1	0	385.581	2.471	10	30		GEEERO
C#CCOC[C@H](O)C[NH2+][C@@H](c1nc(-c2ccc3c(c2)OCO3)no1)[C@@H](C)CC	ZINC000169677943	570599681	/nfs/dbraw/zinc/59/96/81/570599681.db2.gz	GFEPFYPAYDNANK-JCKWVBRZSA-N	1	0	387.436	2.153	10	30		GEEERO
N#Cc1c(Br)cccc1N1CCC[C@H](CNC(=O)[C@H]2CCC[NH2+]2)C1	ZINC000261624819	645591629	/nfs/dbraw/zinc/59/16/29/645591629.db2.gz	GOIVSKXAUQYADL-CZUORRHYSA-N	1	0	391.313	2.405	10	30		GEEERO
O=S1(=O)CC[C@H](CNC(N[C@@H]2CCC[C@H](C(F)(F)F)C2)=[NH+]C2CC2)C1	ZINC000262410623	645629392	/nfs/dbraw/zinc/62/93/92/645629392.db2.gz	PFSRKUBKKISWGX-MBNYWOFBSA-N	1	0	381.464	2.240	10	30		GEEERO
C[NH+]=C(NC[C@@H]1CCC[C@@H]1O)N[C@H]1CCN(c2ccccc2Br)C1	ZINC000262813321	645645916	/nfs/dbraw/zinc/64/59/16/645645916.db2.gz	VXRMPHFGINCOPQ-ZQIUZPCESA-N	1	0	395.345	2.354	10	30		GEEERO
C[C@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cc(Br)cc(C#N)c1	ZINC000155217048	531666225	/nfs/dbraw/zinc/66/62/25/531666225.db2.gz	XUDBOGOVTKLADJ-SMDDNHRTSA-N	1	0	384.299	2.178	10	30		GEEERO
N#Cc1cc(Br)cc(S(=O)(=O)NC[C@@H]2CCn3ccnc3C2)c1	ZINC000328637930	570786631	/nfs/dbraw/zinc/78/66/31/570786631.db2.gz	WCUWMEMUBLGVGE-LLVKDONJSA-N	1	0	395.282	2.058	10	30		GEEERO
CCOc1cc(C#N)cc(Br)c1OCC(=O)N1CC[C@H]([NH+](C)C)C1	ZINC000170866394	644293976	/nfs/dbraw/zinc/29/39/76/644293976.db2.gz	XSSVDMPSBJUSDT-ZDUSSCGKSA-N	1	0	396.285	2.261	10	30		GEEERO
CC(C)[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)NC1CCC(C(F)(F)F)CC1	ZINC000262378835	645629070	/nfs/dbraw/zinc/62/90/70/645629070.db2.gz	KAKXAJNAOFQWKN-HSBZDZAISA-N	1	0	383.480	2.486	10	30		GEEERO