smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN1CCN(CCCNC(=[NH2+])N2CCOCC2)[C@@H](c2ccccc2)C1	ZINC000195529964	443029284	/nfs/dbraw/zinc/02/92/84/443029284.db2.gz	WPPGAFARMPZHSO-GOSISDBHSA-N	1	3	345.491	1.012	50	30		EDEAHO
CCN1CCN(Cc2ccccc2CNC(=[NH2+])N(C)C2CC2)CC1	ZINC000225574305	443112747	/nfs/dbraw/zinc/11/27/47/443112747.db2.gz	ZKEUSJZUIKMEGG-UHFFFAOYSA-N	1	3	329.492	1.733	50	30		EDEAHO
CN(C)C(=O)CNC(=[NH+]C1CCCCC1)N1CC[C@H](N2CCCC2)C1	ZINC000097377136	442192383	/nfs/dbraw/zinc/19/23/83/442192383.db2.gz	RKYFWKUVBQTXPX-KRWDZBQOSA-N	1	3	349.523	1.523	50	30		EDEAHO
CCC[NH+]=C(NCc1nc(C2CC2)no1)N1CC[C@H](N2CCCC2)C1	ZINC000195564405	443033002	/nfs/dbraw/zinc/03/30/02/443033002.db2.gz	FWQBBYMPZXUCRK-HNNXBMFYSA-N	1	3	346.479	1.973	50	30		EDEAHO
CC[NH+]=C(NC[C@@H]1CCCN(C)C1)NC[C@H]1COc2ccccc2O1	ZINC000252512002	443039494	/nfs/dbraw/zinc/03/94/94/443039494.db2.gz	LEPWSQDAICAYSO-HOTGVXAUSA-N	1	3	346.475	1.723	50	30		EDEAHO
C=CCNC(=O)[C@@H](C)N(C)CCCCN(C)[C@H](C)C(=O)NCC=C	ZINC000106801543	441373725	/nfs/dbraw/zinc/37/37/25/441373725.db2.gz	WDLMLIBBUUNMAE-HZPDHXFCSA-N	1	3	338.496	1.012	50	30		EDEAHO
C=CCNC(=O)[C@@H](C)N(C)CCCC[N@H+](C)[C@H](C)C(=O)NCC=C	ZINC000106801543	441373728	/nfs/dbraw/zinc/37/37/28/441373728.db2.gz	WDLMLIBBUUNMAE-HZPDHXFCSA-N	1	3	338.496	1.012	50	30		EDEAHO
C=CCNC(=O)[C@@H](C)N(C)CCCC[N@@H+](C)[C@H](C)C(=O)NCC=C	ZINC000106801543	441373731	/nfs/dbraw/zinc/37/37/31/441373731.db2.gz	WDLMLIBBUUNMAE-HZPDHXFCSA-N	1	3	338.496	1.012	50	30		EDEAHO
N#Cc1ccc(C[N@H+]2C[C@H](CO)[C@H](CN3CCC(O)CC3)C2)cc1	ZINC000095380485	283143959	/nfs/dbraw/zinc/14/39/59/283143959.db2.gz	UTXGMCCWUADLCR-QZTJIDSGSA-N	1	3	329.444	1.055	50	30		EDEAHO
N#Cc1ccc(C[N@@H+]2C[C@H](CO)[C@H](CN3CCC(O)CC3)C2)cc1	ZINC000095380485	283143961	/nfs/dbraw/zinc/14/39/61/283143961.db2.gz	UTXGMCCWUADLCR-QZTJIDSGSA-N	1	3	329.444	1.055	50	30		EDEAHO
[NH2+]=C(NC[C@H]1CCCO1)NC[C@H]1CCCN(Cc2ccccc2)C1	ZINC000230076287	443133096	/nfs/dbraw/zinc/13/30/96/443133096.db2.gz	QXPNEJCLCHMQFR-QZTJIDSGSA-N	1	3	330.476	1.982	50	30		EDEAHO
C#CCN1CCC(C(=O)NC2CC[NH+](CCOC(C)C)CC2)CC1	ZINC000072310430	216147429	/nfs/dbraw/zinc/14/74/29/216147429.db2.gz	BRODLPDPNDWIRP-UHFFFAOYSA-N	1	3	335.492	1.337	50	30		EDEAHO
CC(C)[C@@](C)(C#N)NC(=O)CN(C)[C@H]1CCN(C2CC[NH+](C)CC2)C1	ZINC000241338654	443207131	/nfs/dbraw/zinc/20/71/31/443207131.db2.gz	MCTFMOLRKFVCNN-PKOBYXMFSA-N	1	3	349.523	1.141	50	30		EDEAHO
C#CCN1CCC(C(=O)N(CC[NH+](C)C)Cc2cccnc2)CC1	ZINC000071903971	441190821	/nfs/dbraw/zinc/19/08/21/441190821.db2.gz	FQTHGHAYUOJJEJ-UHFFFAOYSA-N	1	3	328.460	1.317	50	30		EDEAHO
C[NH+]1CCC(N2CCC(NC(=O)N3CCC[C@@H]3CCO)CC2)CC1	ZINC000330267091	444914668	/nfs/dbraw/zinc/91/46/68/444914668.db2.gz	HXPFSEJIESYMEG-QGZVFWFLSA-N	1	3	338.496	1.306	50	30		EDEAHO
COc1ccc(C2=NN(C(=N)NCCC[NH+](C)C)CC2)cc1OC	ZINC000096027849	441982840	/nfs/dbraw/zinc/98/28/40/441982840.db2.gz	KUJFCMVIKDBFRH-UHFFFAOYSA-N	1	3	333.436	1.380	50	30		EDEAHO
CC[NH+]=C(N[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C)N[C@@H]1CCN(CC2CC2)C1	ZINC000095410944	528830183	/nfs/dbraw/zinc/83/01/83/528830183.db2.gz	NPXQWEHWIWGQLH-TWMKSMIVSA-N	1	3	334.508	1.839	50	30		EDEAHO
C#Cc1ccc(CN2CC[N@@H+](C3CCN(C)CC3)[C@@H](CCO)C2)cc1	ZINC000020778829	212172231	/nfs/dbraw/zinc/17/22/31/212172231.db2.gz	FOKBJQBBPAHVOK-NRFANRHFSA-N	1	3	341.499	1.631	50	30		EDEAHO
C#Cc1ccc(CN2CC[N@H+](C3CCN(C)CC3)[C@@H](CCO)C2)cc1	ZINC000020778829	212172235	/nfs/dbraw/zinc/17/22/35/212172235.db2.gz	FOKBJQBBPAHVOK-NRFANRHFSA-N	1	3	341.499	1.631	50	30		EDEAHO
N#Cc1cccc(CN2CC[C@H](CNC(=O)C3CC[NH2+]CC3)C2)c1	ZINC000067714512	215193321	/nfs/dbraw/zinc/19/33/21/215193321.db2.gz	LMBFAHZRQNXFPD-QGZVFWFLSA-N	1	3	326.444	1.496	50	30		EDEAHO
C#CCN1CCC(C(=O)N[C@@H]2CC[N@@H+](CCCOCC)C[C@H]2C)CC1	ZINC000079361206	217216270	/nfs/dbraw/zinc/21/62/70/217216270.db2.gz	YVUPXLNKIVYOQJ-IEBWSBKVSA-N	1	3	349.519	1.585	50	30		EDEAHO
C#CCN1CCC(C(=O)N[C@@H]2CC[N@H+](CCCOCC)C[C@H]2C)CC1	ZINC000079361206	217216273	/nfs/dbraw/zinc/21/62/73/217216273.db2.gz	YVUPXLNKIVYOQJ-IEBWSBKVSA-N	1	3	349.519	1.585	50	30		EDEAHO
COc1ccc([C@H]2[C@H](CNC(=[NH2+])N3CCOCC3)CCCN2C)cc1	ZINC000097227328	442188590	/nfs/dbraw/zinc/18/85/90/442188590.db2.gz	MFKJIBBTHLQIOJ-WMZOPIPTSA-N	1	3	346.475	1.725	50	30		EDEAHO
C=CCN1CC[C@H](N2CCC(CC[N@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)C1=O	ZINC000225627582	443115520	/nfs/dbraw/zinc/11/55/20/443115520.db2.gz	UWMXMDATIAGQML-SCTDSRPQSA-N	1	3	349.519	1.985	50	30		EDEAHO
N#Cc1nccnc1N1CCN(C2CCC3(CC[NH2+]CC3)CC2)CC1	ZINC000067771086	441678371	/nfs/dbraw/zinc/67/83/71/441678371.db2.gz	OOBIBMNMRWWLFI-UHFFFAOYSA-N	1	3	340.475	1.783	50	30		EDEAHO
CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccc(-n2cccn2)cc1	ZINC000075583752	441536794	/nfs/dbraw/zinc/53/67/94/441536794.db2.gz	JLZQUOGRQWRWQN-KRWDZBQOSA-N	1	3	326.448	1.761	50	30		EDEAHO
CCN1CCC[C@@H]1CNC(=[NH2+])NCc1ccccc1Cn1cccn1	ZINC000069921327	203063201	/nfs/dbraw/zinc/06/32/01/203063201.db2.gz	RGMAEWVVJJLRRP-GOSISDBHSA-N	1	3	340.475	1.820	50	30		EDEAHO
CC(C)[C@](C)(C#N)NC(=O)[C@@H](C)NCC1CC[NH+](C[C@H](C)O)CC1	ZINC000106868536	441381494	/nfs/dbraw/zinc/38/14/94/441381494.db2.gz	FBAGKFRGYUOHOW-DAYGRLMNSA-N	1	3	338.496	1.112	50	30		EDEAHO
C=CCN1CC[C@@H](N2CCC(CC[N@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)C1=O	ZINC000225627609	443115457	/nfs/dbraw/zinc/11/54/57/443115457.db2.gz	UWMXMDATIAGQML-ZIFCJYIRSA-N	1	3	349.519	1.985	50	30		EDEAHO
CC[NH+]=C(N[C@@H]1[C@@H]2CCO[C@H]2C1(C)C)N[C@@H]1CCN(CC2CC2)C1	ZINC000245338661	443220275	/nfs/dbraw/zinc/22/02/75/443220275.db2.gz	NPXQWEHWIWGQLH-YYIAUSFCSA-N	1	3	334.508	1.839	50	30		EDEAHO
C[NH+](C)CCO[C@H]1C[C@@H](O)C12CCN(Cc1ccc(C#N)cc1)CC2	ZINC000091746813	441734964	/nfs/dbraw/zinc/73/49/64/441734964.db2.gz	LLEBVANYSFWZSL-MOPGFXCFSA-N	1	3	343.471	1.852	50	30		EDEAHO
C[NH+]=C(NCc1ncnn1C)NCC1(N2CCCCC2)CCCCC1	ZINC000095407071	441923407	/nfs/dbraw/zinc/92/34/07/441923407.db2.gz	CBFIIAVXMACVSG-UHFFFAOYSA-N	1	3	347.511	1.669	50	30		EDEAHO
CN(C)C(=O)CNC(=[NH+]C1CCCCC1)N1CC[C@@H](N2CCCC2)C1	ZINC000097377137	442192756	/nfs/dbraw/zinc/19/27/56/442192756.db2.gz	RKYFWKUVBQTXPX-QGZVFWFLSA-N	1	3	349.523	1.523	50	30		EDEAHO
CN1CCC[N@H+](C[C@@H]2CN(Cc3ccc(C#N)cc3)C[C@@H]2CO)CC1	ZINC000091932687	441755282	/nfs/dbraw/zinc/75/52/82/441755282.db2.gz	RWUGNHHQFLQFBW-WOJBJXKFSA-N	1	3	342.487	1.236	50	30		EDEAHO
CN1CCC[N@@H+](C[C@@H]2CN(Cc3ccc(C#N)cc3)C[C@@H]2CO)CC1	ZINC000091932687	441755286	/nfs/dbraw/zinc/75/52/86/441755286.db2.gz	RWUGNHHQFLQFBW-WOJBJXKFSA-N	1	3	342.487	1.236	50	30		EDEAHO
CCC[NH+]=C(NCc1nc(C2CC2)no1)N1CC[C@@H](N2CCCC2)C1	ZINC000195564402	443033045	/nfs/dbraw/zinc/03/30/45/443033045.db2.gz	FWQBBYMPZXUCRK-OAHLLOKOSA-N	1	3	346.479	1.973	50	30		EDEAHO
CCN1CCC[C@H]1CNC(=[NH2+])NCc1ccccc1Cn1cccn1	ZINC000069921333	442075877	/nfs/dbraw/zinc/07/58/77/442075877.db2.gz	RGMAEWVVJJLRRP-SFHVURJKSA-N	1	3	340.475	1.820	50	30		EDEAHO
C=CCn1cc(CN2CC[C@@H]3[C@@H](CCC(=O)N3CC[NH2+]C)C2)cn1	ZINC000072440612	216234981	/nfs/dbraw/zinc/23/49/81/216234981.db2.gz	FICHJGNYUVUEPV-DLBZAZTESA-N	1	3	331.464	1.101	50	30		EDEAHO
CC(C)[C@](C)(C#N)NC(=O)[C@H](C)N(C)CC1CC[NH+](CCO)CC1	ZINC000069950963	441095909	/nfs/dbraw/zinc/09/59/09/441095909.db2.gz	MOFMKNRGUIPERH-YJBOKZPZSA-N	1	3	338.496	1.065	50	30		EDEAHO
CN1CCC[C@H](CNC(=[NH2+])N2CCN(c3ccc(F)cc3)CC2)C1	ZINC000195535115	443030711	/nfs/dbraw/zinc/03/07/11/443030711.db2.gz	OSWWAPMZSCIQIH-OAHLLOKOSA-N	1	3	333.455	1.604	50	30		EDEAHO
CC(C)[C@](C)(C#N)NC(=O)CN(C)[C@@H]1CCN(C2CC[NH+](C)CC2)C1	ZINC000089791176	441579922	/nfs/dbraw/zinc/57/99/22/441579922.db2.gz	MCTFMOLRKFVCNN-MJGOQNOKSA-N	1	3	349.523	1.141	50	30		EDEAHO
C=CCN1CC[C@]2(CN(C3CC[NH+](CC)CC3)CCN2C)CCC1=O	ZINC000091548346	218020582	/nfs/dbraw/zinc/02/05/82/218020582.db2.gz	HBLCDBAKKRPVMC-FQEVSTJZSA-N	1	3	348.535	1.655	50	30		EDEAHO
CCN1CCC[C@H]1CNC(=[NH2+])NCCCCn1c(C)cccc1=O	ZINC000069983095	441101394	/nfs/dbraw/zinc/10/13/94/441101394.db2.gz	YZGOOLVTEVXQHU-INIZCTEOSA-N	1	3	333.480	1.326	50	30		EDEAHO
CC[NH+]=C(NC[C@@H](C)CN1CCN(CC)CC1)N1CCC(C)CC1	ZINC000072283459	441220658	/nfs/dbraw/zinc/22/06/58/441220658.db2.gz	BBPWMDCBRDOJDB-GOSISDBHSA-N	1	3	337.556	1.957	50	30		EDEAHO
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)NCC1CC[NH+](C[C@H](C)O)CC1	ZINC000106868539	441381220	/nfs/dbraw/zinc/38/12/20/441381220.db2.gz	FBAGKFRGYUOHOW-HDMKZQKVSA-N	1	3	338.496	1.112	50	30		EDEAHO
CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)N(C)CC1CC[NH+](CCO)CC1	ZINC000069950960	441095856	/nfs/dbraw/zinc/09/58/56/441095856.db2.gz	MOFMKNRGUIPERH-CRAIPNDOSA-N	1	3	338.496	1.065	50	30		EDEAHO
C#CCN1CCC(C(=O)N[C@H]2CC[N@@H+](CCCOCC)C[C@@H]2C)CC1	ZINC000195530331	443028799	/nfs/dbraw/zinc/02/87/99/443028799.db2.gz	YVUPXLNKIVYOQJ-HKUYNNGSSA-N	1	3	349.519	1.585	50	30		EDEAHO
C#CCN1CCC(C(=O)N[C@H]2CC[N@H+](CCCOCC)C[C@@H]2C)CC1	ZINC000195530331	443028804	/nfs/dbraw/zinc/02/88/04/443028804.db2.gz	YVUPXLNKIVYOQJ-HKUYNNGSSA-N	1	3	349.519	1.585	50	30		EDEAHO
CC[NH+]=C(NCc1nc(C2CC2)no1)N1CC[C@@H]2CCN(C)[C@@H]2C1	ZINC000170596070	442233522	/nfs/dbraw/zinc/23/35/22/442233522.db2.gz	YNOOOCFKEZKUKY-GXTWGEPZSA-N	1	3	332.452	1.439	50	30		EDEAHO
CN(C)C(=[NH+]Cc1cccc(CN2CCC[C@H](C(N)=O)C2)c1)N(C)C	ZINC000097012199	442155363	/nfs/dbraw/zinc/15/53/63/442155363.db2.gz	YQMIPBQTXNJMDM-KRWDZBQOSA-N	1	3	345.491	1.363	50	30		EDEAHO
C#CCN1CCC(C(=O)N[C@@H]2CC[N@@H+](CCCOCC)C[C@@H]2C)CC1	ZINC000195530330	443029429	/nfs/dbraw/zinc/02/94/29/443029429.db2.gz	YVUPXLNKIVYOQJ-PKOBYXMFSA-N	1	3	349.519	1.585	50	30		EDEAHO
C#CCN1CCC(C(=O)N[C@@H]2CC[N@H+](CCCOCC)C[C@@H]2C)CC1	ZINC000195530330	443029435	/nfs/dbraw/zinc/02/94/35/443029435.db2.gz	YVUPXLNKIVYOQJ-PKOBYXMFSA-N	1	3	349.519	1.585	50	30		EDEAHO
C=CCN1CC[C@H](N2CCC(CC[NH+]3C[C@@H](C)O[C@H](C)C3)CC2)C1=O	ZINC000225627518	443115392	/nfs/dbraw/zinc/11/53/92/443115392.db2.gz	UWMXMDATIAGQML-LMMKCTJWSA-N	1	3	349.519	1.985	50	30		EDEAHO
CC[NH+]=C(NCCc1cnn(C)c1)N[C@H]1CCN(C2CCCC2)C1	ZINC000097013167	442155459	/nfs/dbraw/zinc/15/54/59/442155459.db2.gz	RZZHYLCVAJVSNO-INIZCTEOSA-N	1	3	332.496	1.535	50	30		EDEAHO
N#Cc1cccc(CN2CC[C@@H](CNC(=O)C3CC[NH2+]CC3)C2)c1	ZINC000067714513	441671805	/nfs/dbraw/zinc/67/18/05/441671805.db2.gz	LMBFAHZRQNXFPD-KRWDZBQOSA-N	1	3	326.444	1.496	50	30		EDEAHO
CN1CCC[N@H+](C[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]2CO)CC1	ZINC000091691149	441729773	/nfs/dbraw/zinc/72/97/73/441729773.db2.gz	IKMPUDFGTVXGMI-WOJBJXKFSA-N	1	3	342.487	1.236	50	30		EDEAHO
CN1CCC[N@@H+](C[C@@H]2CN(Cc3cccc(C#N)c3)C[C@@H]2CO)CC1	ZINC000091691149	441729777	/nfs/dbraw/zinc/72/97/77/441729777.db2.gz	IKMPUDFGTVXGMI-WOJBJXKFSA-N	1	3	342.487	1.236	50	30		EDEAHO
C=CCNC(NCc1ccccc1)=[NH+]CCCN1CCC(O)CC1	ZINC000075127756	441498655	/nfs/dbraw/zinc/49/86/55/441498655.db2.gz	MTEJAISAUQMENB-UHFFFAOYSA-N	1	3	330.476	1.755	50	30		EDEAHO
CCN1CCC[C@@H]1CNC(=[NH2+])NCCCCn1c(C)cccc1=O	ZINC000069983091	441101709	/nfs/dbraw/zinc/10/17/09/441101709.db2.gz	YZGOOLVTEVXQHU-MRXNPFEDSA-N	1	3	333.480	1.326	50	30		EDEAHO
COc1ccc([C@H]2[C@@H](CNC(=[NH2+])N3CCOCC3)CCCN2C)cc1	ZINC000097227327	442188636	/nfs/dbraw/zinc/18/86/36/442188636.db2.gz	MFKJIBBTHLQIOJ-AEFFLSMTSA-N	1	3	346.475	1.725	50	30		EDEAHO
C[NH+]=C(NCc1ncnn1C)N[C@@H]1CCCN(C2CCCCC2)C1	ZINC000086723080	485601102	/nfs/dbraw/zinc/60/11/02/485601102.db2.gz	MEFZQJCFPYWLBM-CQSZACIVSA-N	1	3	333.484	1.277	50	30		EDEAHO
CN1CCC[C@@H](CNC(=[NH2+])N2CCN(c3ccc(F)cc3)CC2)C1	ZINC000195535112	443030498	/nfs/dbraw/zinc/03/04/98/443030498.db2.gz	OSWWAPMZSCIQIH-HNNXBMFYSA-N	1	3	333.455	1.604	50	30		EDEAHO