smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+]1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(Cc4ccc(F)cc4)c3n2)CC1	ZINC000004239135	562933046	/nfs/dbraw/zinc/93/30/46/562933046.db2.gz	QOVNSEXMMXWUBV-UHFFFAOYSA-N	1	1	455.497	2.664	1	30		JFEFMO
N#Cc1ncc2nc1OCC/C=C\COc1ccc(OCCC[NH+]3CCOCC3)cc1NC(=O)N2	ZINC000028826102	563082337	/nfs/dbraw/zinc/08/23/37/563082337.db2.gz	HQNMDQYPAFRLHZ-UPHRSURJSA-N	1	1	480.525	2.811	1	30		JFEFMO
N#Cc1ccc(NCC(F)(F)c2cccc(Cl)c2)c(F)c1CC(=O)NCCO[NH+]=C(N)N	ZINC000029043622	563091996	/nfs/dbraw/zinc/09/19/96/563091996.db2.gz	GKOBSEMUCNGNJM-UHFFFAOYSA-N	1	1	468.867	2.628	1	30		JFEFMO
NC(=[NH2+])NCCC[C@H]1C[C@@H](OCc2ccc3ccccc3c2)CN1C(=O)[C@H](N)Cc1ccccc1	ZINC000036285362	563125284	/nfs/dbraw/zinc/12/52/84/563125284.db2.gz	ZPOQUKYSTRZAFA-JIMJEQGWSA-N	1	1	473.621	2.950	1	30		JFEFMO
O=C(C#Cc1ccccc1)N[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@H+](CC1CC1)CC[C@]532	ZINC000045289993	563184727	/nfs/dbraw/zinc/18/47/27/563184727.db2.gz	AUEDLHXOLUMDQZ-FQYQUSJJSA-N	1	1	468.553	2.701	1	30		JFEFMO
CSCC[C@H](NC(=O)[C@@H](CC[C@@H]([NH2+]C[C@@H]([NH3+])CS)C(C)C)Cc1ccccc1)C(=O)[O-]	ZINC000026666020	563033055	/nfs/dbraw/zinc/03/30/55/563033055.db2.gz	QRYPFLHPYNVARG-BQJUDKOJSA-N	1	1	469.717	2.819	1	30		JFEFMO
COc1cc2c(cc1OC)[C@H](Cc1ccccc1)N(C(=O)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N)CC2	ZINC000028472342	563065537	/nfs/dbraw/zinc/06/55/37/563065537.db2.gz	QLNACVPURHNJCY-PMVMPFDFSA-N	1	1	476.577	2.604	1	30		JFEFMO
CC#CC[N@@H+]1C[C@@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1	ZINC000028821953	563080883	/nfs/dbraw/zinc/08/08/83/563080883.db2.gz	LBHPINDOHXBHHL-UKILVPOCSA-N	1	1	456.546	2.693	1	30		JFEFMO
CC#CC[N@H+]1C[C@@H](NC(=O)c2ccc(Cc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1	ZINC000028821953	563080884	/nfs/dbraw/zinc/08/08/84/563080884.db2.gz	LBHPINDOHXBHHL-UKILVPOCSA-N	1	1	456.546	2.693	1	30		JFEFMO
CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)C2=CC(C[N@@H+](C)C[C@@H](O)c3ccccn3)S[C@H]21	ZINC000028822488	563081093	/nfs/dbraw/zinc/08/10/93/563081093.db2.gz	RYPZLBIMEOFHTL-OPJGWUQDSA-N	1	1	499.036	2.988	1	30		JFEFMO
CCCCOc1ccc2c(c1)C(=NN1CC(=O)N(CCCCN3CC[NH+](C)CC3)C1=O)CCO2	ZINC000040901247	563154800	/nfs/dbraw/zinc/15/48/00/563154800.db2.gz	PGTQCTFVHYAZLD-XTCLZLMSSA-N	1	1	471.602	2.644	1	30		JFEFMO
N#Cc1ncc2nc1OCCCCOc1ccc(OCCC[NH+]3CCOCC3)cc1NC(=O)N2	ZINC000028826317	563082443	/nfs/dbraw/zinc/08/24/43/563082443.db2.gz	MKLBSIAJUHOPRY-UHFFFAOYSA-N	1	1	468.514	2.645	1	30		JFEFMO
C[NH+]1CCN(/N=C/c2c(N)ncnc2Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)CC1	ZINC000040973372	563161523	/nfs/dbraw/zinc/16/15/23/563161523.db2.gz	BVWQZMQCRDRIMH-IPPBACCNSA-N	1	1	459.533	2.921	1	30		JFEFMO
C=C1C[C@@H](CO[C@@H]2CC[C@@]3(OC(C)=O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]2O6)OC1=O	ZINC000013724979	562984777	/nfs/dbraw/zinc/98/47/77/562984777.db2.gz	YGMJUEYNRVHCAT-OOXKPLBXSA-N	1	1	495.572	2.784	1	30		JFEFMO
C=C1C[C@H](CO[C@@H]2CC[C@@]3(OC(C)=O)[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4CC3CC3)[C@H]2O6)OC1=O	ZINC000013724971	562984790	/nfs/dbraw/zinc/98/47/90/562984790.db2.gz	YGMJUEYNRVHCAT-WZWNCYKESA-N	1	1	495.572	2.784	1	30		JFEFMO
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)[N@@H+](C)CC[C@]314	ZINC000026938973	563037641	/nfs/dbraw/zinc/03/76/41/563037641.db2.gz	HNILKBVMVGBUJQ-UXWNPHPLSA-N	1	1	487.512	2.570	1	30		JFEFMO
CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)C2=CC(C[N@@H+](C)C[C@@H](O)c3ccccn3)S[C@@H]21	ZINC000052635184	563204847	/nfs/dbraw/zinc/20/48/47/563204847.db2.gz	RYPZLBIMEOFHTL-QNIAMRLHSA-N	1	1	499.036	2.988	1	30		JFEFMO
C[C@@H]1[NH2+][C@H](CCCC[C@H]2C#CC[C@@H]3C[C@@](C)(CCN3)[NH2+]C[C@](O)(CC(=O)[O-])CCCC2)CC[C@H]1O	ZINC000085488075	560075954	/nfs/dbraw/zinc/07/59/54/560075954.db2.gz	TWVFRTLVMWXBJM-MAANRKEISA-N	1	1	491.717	2.938	1	30	biogenic,in-vitro	JFEFMO
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)[C@H](CO)[NH2+]C(c2ccccc2)c2ccccc2)CC1	ZINC000013833189	563000251	/nfs/dbraw/zinc/00/02/51/563000251.db2.gz	ZWUBTFGGRMNTAU-IZZNHLLZSA-N	1	1	469.589	2.839	1	30		JFEFMO
C=CC[C@H](NC(=O)[C@@H]1Cc2ccccc2C[NH2+]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C	ZINC000026167788	563023145	/nfs/dbraw/zinc/02/31/45/563023145.db2.gz	XLVKBPQKZJXGKJ-JSLVBRCRSA-N	1	1	499.696	2.985	1	30		JFEFMO
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H](S)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000026293630	563025772	/nfs/dbraw/zinc/02/57/72/563025772.db2.gz	OKWVHDXLTWPWHE-GPJHCHHRSA-N	1	1	457.640	2.671	1	30		JFEFMO
COc1ccc2ncc(F)c(CC[N@@H+]3CC[C@H](NCc4cc(C#N)c5c(c4)OCCO5)[C@H](O)C3)c2c1	ZINC000045334794	563189595	/nfs/dbraw/zinc/18/95/95/563189595.db2.gz	BNNMDKYHPHMEMU-LOSJGSFVSA-N	1	1	492.551	2.793	1	30		JFEFMO
COc1ccc2ncc(F)c(CC[N@H+]3CC[C@H](NCc4cc(C#N)c5c(c4)OCCO5)[C@H](O)C3)c2c1	ZINC000045334794	563189598	/nfs/dbraw/zinc/18/95/98/563189598.db2.gz	BNNMDKYHPHMEMU-LOSJGSFVSA-N	1	1	492.551	2.793	1	30		JFEFMO
C=CC[N@H+]1C[C@@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1	ZINC000029130239	563096928	/nfs/dbraw/zinc/09/69/28/563096928.db2.gz	CNSXDPYRIAFYKG-LADGPHEKSA-N	1	1	460.534	2.844	1	30		JFEFMO
C=CC[N@@H+]1C[C@@H](NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)[C@@H](C(=O)NO)C1	ZINC000029130239	563096930	/nfs/dbraw/zinc/09/69/30/563096930.db2.gz	CNSXDPYRIAFYKG-LADGPHEKSA-N	1	1	460.534	2.844	1	30		JFEFMO
O=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CC[NH+](Cc4cccnc4)CC3)cc2)cc1)NO	ZINC000013531626	562972286	/nfs/dbraw/zinc/97/22/86/562972286.db2.gz	UDUAOYPQRSHOQL-KPKJPENVSA-N	1	1	471.561	2.852	1	30		JFEFMO
Cc1cc(COc2cccc([C@@]3(C(=O)N4CC[NH+](C)CC4)C[C@H]3C(=O)NO)c2)c2ccccc2n1	ZINC000029135379	563098135	/nfs/dbraw/zinc/09/81/35/563098135.db2.gz	XACGDVHRXILWLO-HOFKKMOUSA-N	1	1	474.561	2.659	1	30		JFEFMO
NC(=S)N/N=C1\c2ccccc2N(CN2CCN(c3cc[nH+]c4cc(Cl)ccc43)CC2)C1=O	ZINC000045358972	563192813	/nfs/dbraw/zinc/19/28/13/563192813.db2.gz	LNGFBUOCOSYLFV-SZXQPVLSSA-N	1	1	479.997	2.552	1	30		JFEFMO
O=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CC[NH+](Cc4ccncc4)CC3)cc2)cc1)NO	ZINC000027646555	563048288	/nfs/dbraw/zinc/04/82/88/563048288.db2.gz	GYPXHBYXWYRUQS-BJMVGYQFSA-N	1	1	471.561	2.852	1	30		JFEFMO
O=C(/C=C/c1ccc(CNC(=O)c2ccc(N3CC[NH+](Cc4ccccn4)CC3)cc2)cc1)NO	ZINC000027653058	563048856	/nfs/dbraw/zinc/04/88/56/563048856.db2.gz	ZMDUGCDGNNMDNS-MDWZMJQESA-N	1	1	471.561	2.852	1	30		JFEFMO
CC(C)([C@H]([NH3+])C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1ccc(OCc2ccccc2)cc1	ZINC000028565777	563069478	/nfs/dbraw/zinc/06/94/78/563069478.db2.gz	WALJCXHYCAPREY-JAXLGGSGSA-N	1	1	473.570	2.749	1	30		JFEFMO
N#Cc1c[nH]c(C(=O)Nc2ccc(C3CCN(C(=O)C[NH2+]CCO)CC3)cc2C2=CCCCC2)n1	ZINC000035881778	563121104	/nfs/dbraw/zinc/12/11/04/563121104.db2.gz	UFIPENMOPMVCOL-UHFFFAOYSA-N	1	1	476.581	2.779	1	30		JFEFMO
CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)C2=CC(C[N@@H+](C)C[C@@H](O)c3ccccn3)S[C@H]21	ZINC000028822487	563081176	/nfs/dbraw/zinc/08/11/76/563081176.db2.gz	RYPZLBIMEOFHTL-UWUFEASWSA-N	1	1	499.036	2.988	1	30		JFEFMO
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4C#N)CC3)C[N@@H+](C)[C@@H]1C2	ZINC000028950394	563087024	/nfs/dbraw/zinc/08/70/24/563087024.db2.gz	KPXPZPCOBCPHSK-DZRGJMJISA-N	1	1	489.576	2.859	1	30		JFEFMO
CN(CC[NH+]1CCN(c2ccc(F)cc2F)CC1)c1cc2nc(-c3cccc(C#N)c3)nn2c(N)n1	ZINC000040934349	563157468	/nfs/dbraw/zinc/15/74/68/563157468.db2.gz	ZPTQAAHWOAPCNM-UHFFFAOYSA-N	1	1	489.534	2.782	1	30		JFEFMO
N#Cc1ccc(CON=C2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	ZINC000049116038	563202834	/nfs/dbraw/zinc/20/28/34/563202834.db2.gz	YTJHECDOJQUWPO-DEOSSOPVSA-N	1	1	466.492	2.984	1	30		JFEFMO
CC(C)C[C@@H](NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@@H](S)[C@@H]([NH3+])Cc1ccccc1)C(=O)[O-]	ZINC000026293627	563025842	/nfs/dbraw/zinc/02/58/42/563025842.db2.gz	OKWVHDXLTWPWHE-MYDTUXCISA-N	1	1	457.640	2.671	1	30		JFEFMO
CC(C)([C@H]([NH3+])C(=O)N1C[C@@H](F)C[C@H]1C#N)S(=O)(=O)Cc1cccc(Oc2ccccc2)c1	ZINC000028565519	563069440	/nfs/dbraw/zinc/06/94/40/563069440.db2.gz	WYERORZXKKJOBK-BBTUJRGHSA-N	1	1	459.543	2.962	1	30		JFEFMO
Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(COC(=O)C[NH3+])c1=O	ZINC000040913708	563155023	/nfs/dbraw/zinc/15/50/23/563155023.db2.gz	QYFGVTDMXHQGMT-UHFFFAOYSA-N	1	1	481.871	2.930	1	30		JFEFMO
CC#Cc1cc(-c2nn(CCC[NH+]3CCOCC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl	ZINC000045301060	563185670	/nfs/dbraw/zinc/18/56/70/563185670.db2.gz	YRPHTJLKZZOVBY-UHFFFAOYSA-N	1	1	477.030	2.615	1	30		JFEFMO
COc1cccc(Cn2c3nc(N4CC[NH+](C)CC4)ncc3nc(-c3cccc(C#N)c3)c2=O)c1	ZINC000004239051	562932962	/nfs/dbraw/zinc/93/29/62/562932962.db2.gz	SEGUHKASEGTBRB-UHFFFAOYSA-N	1	1	467.533	2.534	1	30		JFEFMO
C=CC[N@H+](CCOc1ccccc1)CCc1ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc1	ZINC000026265366	563024873	/nfs/dbraw/zinc/02/48/73/563024873.db2.gz	LIABKVBNEYFRTL-UHFFFAOYSA-N	1	1	452.598	2.522	1	30		JFEFMO
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)[C@H](CO)[NH2+]C(c2ccccc2)c2ccccc2)CC1	ZINC000013833190	563000192	/nfs/dbraw/zinc/00/01/92/563000192.db2.gz	ZWUBTFGGRMNTAU-UIOOFZCWSA-N	1	1	469.589	2.839	1	30		JFEFMO
Cc1cc(OCCCO[NH+]=C(N)N)cc(C(=O)N(CCCCCC(N)=O)C2CCCCC2)c1	ZINC000027204414	563041658	/nfs/dbraw/zinc/04/16/58/563041658.db2.gz	LKQKSABBYXXIAA-UHFFFAOYSA-N	1	1	461.607	2.790	1	30		JFEFMO
COc1cc2c(cc1OC)[C@@H](Cc1ccccc1)N(C(=O)C[C@H]([NH3+])C(=O)N1CCC[C@H]1C#N)CC2	ZINC000028472346	563065487	/nfs/dbraw/zinc/06/54/87/563065487.db2.gz	QLNACVPURHNJCY-ACIOBRDBSA-N	1	1	476.577	2.604	1	30		JFEFMO
CN1C=C(C(=O)NCc2ccc(Cl)cc2)C(=O)C2=CC(C[N@@H+](C)C[C@@H](O)c3ccccn3)S[C@@H]21	ZINC000052635185	563204866	/nfs/dbraw/zinc/20/48/66/563204866.db2.gz	RYPZLBIMEOFHTL-SWHJIRTISA-N	1	1	499.036	2.988	1	30		JFEFMO
CCc1cc2c(nc1CC)CC[N@@H+](CC/C(C)=N/O[C@@H](C)c1cn([C@@H]3COC[C@@H]3O)nn1)C2	ZINC000008035752	562938862	/nfs/dbraw/zinc/93/88/62/562938862.db2.gz	MBKRDABNWIGZTQ-QPFDMSRVSA-N	1	1	456.591	2.632	1	30		JFEFMO
C[NH+](C)CCS(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1	ZINC000013813417	562995991	/nfs/dbraw/zinc/99/59/91/562995991.db2.gz	HMTOSAULPVTKEX-XMMPIXPASA-N	1	1	478.622	2.606	1	30		JFEFMO
COc1ccc(Cc2[nH+]c(NC3=NC(=O)N(C)C3=O)n(C)c2Cc2ccc(OC)c(OC)c2O)cc1	ZINC000014684298	563006167	/nfs/dbraw/zinc/00/61/67/563006167.db2.gz	WVQSYFNWLYCGGT-UHFFFAOYSA-N	1	1	493.520	2.545	1	30		JFEFMO
CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)C)cc2)C[N@@H+]1C/C=C/[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000026255057	563024573	/nfs/dbraw/zinc/02/45/73/563024573.db2.gz	FOUVKRMFAWLSGW-QJUPYIRNSA-N	1	1	495.711	2.768	1	30		JFEFMO
CSCC[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(C(C)C)cc2)C[N@H+]1C/C=C/[C@@H]([NH3+])CS)C(=O)[O-]	ZINC000026255057	563024574	/nfs/dbraw/zinc/02/45/74/563024574.db2.gz	FOUVKRMFAWLSGW-QJUPYIRNSA-N	1	1	495.711	2.768	1	30		JFEFMO
CN1CCN(c2nnnc3c4cc(C#N)c(N5CC[NH+](Cc6ccccc6)CC5)nc4sc32)CC1	ZINC000027524499	563045393	/nfs/dbraw/zinc/04/53/93/563045393.db2.gz	LEQKEVKQDWXTAW-UHFFFAOYSA-N	1	1	485.621	2.580	1	30		JFEFMO
N#CNC(=N)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5	ZINC000013556256	562973707	/nfs/dbraw/zinc/97/37/07/562973707.db2.gz	XNDXLWXMLIMVAF-NZHOUOPXSA-N	1	1	496.571	2.780	1	30		JFEFMO
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H]([NH2+]Cc1ccc2ccccc2c1)C(=O)NO)C(C)(C)C	ZINC000013802391	562994403	/nfs/dbraw/zinc/99/44/03/562994403.db2.gz	LYBBNJPLEUKQHO-BHIFYINESA-N	1	1	470.614	2.743	1	30		JFEFMO
C[N@H+]1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2Cc3c(C#N)cccc3C[C@H]21	ZINC000028949869	563086922	/nfs/dbraw/zinc/08/69/22/563086922.db2.gz	BEZVKARNLOFCGJ-DNRQZRRGSA-N	1	1	459.550	2.850	1	30		JFEFMO
COc1ccc2ncc(C#N)c(CC[NH+]3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1	ZINC000045302942	563186948	/nfs/dbraw/zinc/18/69/48/563186948.db2.gz	DDWWEIKSGZBNMN-UHFFFAOYSA-N	1	1	489.605	2.746	1	30		JFEFMO
N#Cc1ccc(CON=C2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1	ZINC000049116032	563202878	/nfs/dbraw/zinc/20/28/78/563202878.db2.gz	YTJHECDOJQUWPO-XMMPIXPASA-N	1	1	466.492	2.984	1	30		JFEFMO
C=CC[N@H+](CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1	ZINC000026745825	563034963	/nfs/dbraw/zinc/03/49/63/563034963.db2.gz	AJTVZVMSGMQPCL-UHFFFAOYSA-N	1	1	467.613	2.539	1	30		JFEFMO
C[NH+]1CCN(c2ncc3nc(-c4cccc(C#N)c4)c(=O)n(CCc4ccccc4)c3n2)CC1	ZINC000004239162	562933094	/nfs/dbraw/zinc/93/30/94/562933094.db2.gz	OTRXNULAMXGNQP-UHFFFAOYSA-N	1	1	451.534	2.720	1	30		JFEFMO
C[NH+]1CCN(Cc2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1	ZINC000022935244	563018922	/nfs/dbraw/zinc/01/89/22/563018922.db2.gz	OYYJAIPWPYGTGB-UHFFFAOYSA-N	1	1	480.638	2.630	1	30		JFEFMO