smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@H](C)[C@@H](C[N@H+](CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1ccccc1)NC(=O)CCS	ZINC000013780252	562991769	/nfs/dbraw/zinc/99/17/69/562991769.db2.gz	LHBPAVBXBGRAKB-YZGWKJHDSA-N	0	1	483.700	2.662	1	30		JFEFMN
CC[C@@H](C)[C@@H](C[N@@H+](CC(=O)N[C@@H](CCSC)C(=O)[O-])Cc1ccccc1)NC(=O)CCS	ZINC000013780252	562991770	/nfs/dbraw/zinc/99/17/70/562991770.db2.gz	LHBPAVBXBGRAKB-YZGWKJHDSA-N	0	1	483.700	2.662	1	30		JFEFMN
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3NCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000028382633	563063001	/nfs/dbraw/zinc/06/30/01/563063001.db2.gz	QDMJDGKLXWJUSU-JTHBVZDNSA-N	0	1	469.563	2.770	1	30		JFEFMN
CN(C[C@@H](O)c1ccccn1)CC1C=C2C(=O)C(C(=O)NCc3ccc(Cl)cc3)=CN(C)[C@@H]2S1	ZINC000028822488	563081095	/nfs/dbraw/zinc/08/10/95/563081095.db2.gz	RYPZLBIMEOFHTL-OPJGWUQDSA-N	0	1	499.036	2.988	1	30		JFEFMN
Cn1c2nc(NN=Cc3cccs3)n(Cc3ccc(Br)cc3)c2c(=O)n(C)c1=O	ZINC000015987771	527121587	/nfs/dbraw/zinc/12/15/87/527121587.db2.gz	HXJQHCKHKPZXKV-FBHDLOMBSA-N	0	1	473.356	2.752	1	30		JFEFMN
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3NCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000028382628	563062979	/nfs/dbraw/zinc/06/29/79/563062979.db2.gz	QDMJDGKLXWJUSU-GMAHTHKFSA-N	0	1	469.563	2.770	1	30		JFEFMN
Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@H]2Cc3cc(C#N)ccc3N(Cc3cnc[nH]3)C2)c1	ZINC000028815980	563079496	/nfs/dbraw/zinc/07/94/96/563079496.db2.gz	ANBCZUCKELPPCI-QHCPKHFHSA-N	0	1	487.589	2.837	1	30		JFEFMN
C#Cc1c(CCNc2cc[nH]c(=O)c2-c2nc3c(cc(N4CCOCC4)cc3C)[nH]2)ncn1CC	ZINC000029040929	563091480	/nfs/dbraw/zinc/09/14/80/563091480.db2.gz	NUTQCENVKDJPDR-UHFFFAOYSA-N	0	1	471.565	2.916	1	30		JFEFMN
N#Cc1cccnc1N1CCN(CCCCN2C(=O)C[C@]3(CCCc4ccccc43)C2=O)CC1	ZINC000029244511	563099391	/nfs/dbraw/zinc/09/93/91/563099391.db2.gz	QZSZGQXOPJEOQG-MHZLTWQESA-N	0	1	457.578	2.889	1	30		JFEFMN
CC1=CC(=O)[C@@]2(O1)c1cc(O)c(O)cc1C=C2c1cc2oc(=O)c3cc(O)c(O)cc3c2c(=O)o1	ZINC000014650570	563006178	/nfs/dbraw/zinc/00/61/78/563006178.db2.gz	DMSAIYCKECUGHO-RUZDIDTESA-N	0	1	474.377	2.974	1	30		JFEFMN
COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)[C@@H](C2)N(C)CC[C@]314	ZINC000026938973	563037644	/nfs/dbraw/zinc/03/76/44/563037644.db2.gz	HNILKBVMVGBUJQ-UXWNPHPLSA-N	0	1	487.512	2.570	1	30		JFEFMN
CN(C[C@@H](O)c1ccccn1)CC1C=C2C(=O)C(C(=O)NCc3ccc(Cl)cc3)=CN(C)[C@H]2S1	ZINC000052635184	563204848	/nfs/dbraw/zinc/20/48/48/563204848.db2.gz	RYPZLBIMEOFHTL-QNIAMRLHSA-N	0	1	499.036	2.988	1	30		JFEFMN
CN1CC(c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCCCC3)c2)CN(C)S1(=O)=O	ZINC000053295911	563205648	/nfs/dbraw/zinc/20/56/48/563205648.db2.gz	UBCZMKNXPWCKQP-UHFFFAOYSA-N	0	1	454.556	2.697	1	30		JFEFMN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(Cl)cc3)C(=O)C(=O)N2[C@@H]2CCS(=O)(=O)C2)cc1	ZINC000102700005	130246098	/nfs/dbraw/zinc/24/60/98/130246098.db2.gz	AIOCNYOQJVVAJT-RPDCRHTASA-N	0	1	489.933	2.735	3	30		JFEFMN
CO[C@H]1[C@H](O)[C@H]2[C@@H](O[C@@H]1CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)N(O)C4=O	ZINC000028763395	563078409	/nfs/dbraw/zinc/07/84/09/563078409.db2.gz	GPPDDLOGSSUZQD-SFSUPHRBSA-N	0	1	499.479	2.708	1	30		JFEFMN
CC(=O)C[C@H]1C[C@@H](CCCCCCCC#C[C@@H](O)COCCOC[C@@H](O)N2CCCCC2)OC1=O	ZINC000028770379	563079094	/nfs/dbraw/zinc/07/90/94/563079094.db2.gz	CKOXMLZWMRALKB-BKKFENPESA-N	0	1	495.657	2.830	1	30		JFEFMN
[NH2+]=C([N-]C(=O)OCc1ccccc1)NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCCC1	ZINC000040393144	563138304	/nfs/dbraw/zinc/13/83/04/563138304.db2.gz	GIFZRHZKWOBJFQ-QFIPXVFZSA-N	0	1	495.580	2.925	1	30		JFEFMN
O=C1c2[nH]cc3c2C(=NCC3)C2=C1NCCC21C=C(Br)C(O)C(Br)=C1	ZINC000001618511	562921608	/nfs/dbraw/zinc/92/16/08/562921608.db2.gz	PYSBSZHLMZJQFU-UHFFFAOYSA-N	0	1	465.145	2.722	1	30		JFEFMN
COc1ccc(CNc2nnc(N3CCN(CCO)CC3)c3ccc(C#N)cc32)cc1Cl	ZINC000013834377	563000971	/nfs/dbraw/zinc/00/09/71/563000971.db2.gz	LNUDGFXJILBIHY-UHFFFAOYSA-N	0	1	452.946	2.890	1	30		JFEFMN
Cc1cc(COc2ccc(S(=O)(=O)C[C@@H]3NCCC[C@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000028382637	563063021	/nfs/dbraw/zinc/06/30/21/563063021.db2.gz	QDMJDGKLXWJUSU-GGAORHGYSA-N	0	1	469.563	2.770	1	30		JFEFMN
Cc1ccc(S(=O)(=O)n2cc3c4c2C(=O)C(NCCc2ccc(O)cc2)=CC4=NCC3)cc1	ZINC000028895571	563085677	/nfs/dbraw/zinc/08/56/77/563085677.db2.gz	YGDHDNBFWMLBLR-UHFFFAOYSA-N	0	1	461.543	2.997	1	30		JFEFMN
CCSc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O	ZINC000034013801	563111660	/nfs/dbraw/zinc/11/16/60/563111660.db2.gz	BMZVUMSBUURNOU-NRFANRHFSA-N	0	1	460.563	2.841	1	30		JFEFMN
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@]2(CCCC[C@H]31)O[C@@H]2CCCNC(N)=[NH2+]	ZINC000085594062	560064798	/nfs/dbraw/zinc/06/47/98/560064798.db2.gz	LRQNLTUPZIEXNF-PYJWTAHYSA-N	0	1	499.564	2.739	1	30	biogenic,in-vitro	JFEFMN
Cn1cc2c3c1C(=O)C1=C(C3=NCC2)C2(C=C(Br)C(=O)C(Br)=C2)CCN1	ZINC000000602574	562918476	/nfs/dbraw/zinc/91/84/76/562918476.db2.gz	RZOQYNKZXIRKBG-UHFFFAOYSA-N	0	1	477.156	2.941	1	30		JFEFMN
CS(=O)(=O)Nc1ccccc1S(=O)(=O)N1CCC2=CC(=O)CC[C@@]2(Cc2ccccc2)C1	ZINC000028953692	563088001	/nfs/dbraw/zinc/08/80/01/563088001.db2.gz	LIIRXTBMTNDNQU-HSZRJFAPSA-N	0	1	474.604	2.971	1	30		JFEFMN
N#Cc1c[n-]c(C(=O)Nc2ccc(C3CCN(C(=O)C[NH2+]CCO)CC3)cc2C2=CCCCC2)n1	ZINC000035881778	563121106	/nfs/dbraw/zinc/12/11/06/563121106.db2.gz	UFIPENMOPMVCOL-UHFFFAOYSA-N	0	1	476.581	2.779	1	30		JFEFMN
Cn1cc(/C=C2\Oc3cccc(O)c3C2=O)c2c1nccc2N1CCC(C(=O)N2CCOCC2)CC1	ZINC000049112031	563202391	/nfs/dbraw/zinc/20/23/91/563202391.db2.gz	CFYIBWFGBQGKRX-JCMHNJIXSA-N	0	1	488.544	2.970	1	30		JFEFMN
Cn1cnc(S(=O)(=O)N(Cc2ccccc2)[C@@H]2Cc3cc(C#N)ccc3N(Cc3cnc[nH]3)C2)c1	ZINC000028815982	563079474	/nfs/dbraw/zinc/07/94/74/563079474.db2.gz	ANBCZUCKELPPCI-HSZRJFAPSA-N	0	1	487.589	2.837	1	30		JFEFMN
CN(C[C@@H](O)c1ccccn1)CC1C=C2C(=O)C(C(=O)NCc3ccc(Cl)cc3)=CN(C)[C@@H]2S1	ZINC000028822487	563081177	/nfs/dbraw/zinc/08/11/77/563081177.db2.gz	RYPZLBIMEOFHTL-UWUFEASWSA-N	0	1	499.036	2.988	1	30		JFEFMN
CCSc1ncccc1C(=O)N1CC[C@@H](NCc2cncn2Cc2ccc(C#N)cc2)C1=O	ZINC000040979487	563162356	/nfs/dbraw/zinc/16/23/56/563162356.db2.gz	BMZVUMSBUURNOU-OAQYLSRUSA-N	0	1	460.563	2.841	1	30		JFEFMN
Cc1cc([O-])c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@H]31)O[C@@H]2CCCNC(N)=[NH2+]	ZINC000085594063	560064881	/nfs/dbraw/zinc/06/48/81/560064881.db2.gz	LRQNLTUPZIEXNF-LFNDZIPNSA-N	0	1	499.564	2.739	1	30	biogenic,in-vitro	JFEFMN
NNC(=NS(=O)(=O)c1cc(S(=O)(=O)c2ccccc2)cs1)Nc1ccc(Cl)cc1	ZINC000006010076	562936303	/nfs/dbraw/zinc/93/63/03/562936303.db2.gz	RIRLASHQKOJUFP-UHFFFAOYSA-N	0	1	470.985	2.854	1	30		JFEFMN
N#Cc1ccc2cccc(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)[C@@H](O)C3)c2n1	ZINC000038429926	563134436	/nfs/dbraw/zinc/13/44/36/563134436.db2.gz	KZZVXFSBZCRNEP-BSIFCXSSSA-N	0	1	459.506	2.531	1	30		JFEFMN
COc1ccc(Nc2ncc(C#N)c(Nc3ccccc3C(N)=O)n2)cc1N1CCN(C)CC1	ZINC000045322991	563188693	/nfs/dbraw/zinc/18/86/93/563188693.db2.gz	PDXLFGGSCODVJA-UHFFFAOYSA-N	0	1	458.526	2.695	1	30		JFEFMN
CN(C)c1ccc(-c2nc3c(ncc(C#N)c3N3CCN(CC(=O)Nc4nccs4)CC3)[nH]2)cc1	ZINC000049113223	563202621	/nfs/dbraw/zinc/20/26/21/563202621.db2.gz	FBULQQBMGHQLTO-UHFFFAOYSA-N	0	1	487.593	2.780	1	30		JFEFMN
Cc1cc(COc2ccc(S(=O)(=O)C[C@H]3NCCC[C@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000028382645	563062971	/nfs/dbraw/zinc/06/29/71/563062971.db2.gz	QDMJDGKLXWJUSU-FYYLOGMGSA-N	0	1	469.563	2.770	1	30		JFEFMN
CN(C)CC(=O)N(Cc1ccccc1F)[C@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1	ZINC000028815965	563079413	/nfs/dbraw/zinc/07/94/13/563079413.db2.gz	AMNTXJWKKHCZTE-QFIPXVFZSA-N	0	1	460.557	2.953	1	30		JFEFMN
CC(=O)C[C@@H]1C[C@@H](CCCCCCCC#C[C@@H](O)COCCOC[C@@H](O)N2CCCCC2)OC1=O	ZINC000028770377	563079065	/nfs/dbraw/zinc/07/90/65/563079065.db2.gz	CKOXMLZWMRALKB-VEYUFSJPSA-N	0	1	495.657	2.830	1	30		JFEFMN
N#Cc1ncc2nc1OC/C=C\COc1ccc(OCCCCN3CCOCC3)cc1NC(=O)N2	ZINC000028826306	563082426	/nfs/dbraw/zinc/08/24/26/563082426.db2.gz	XNQBWMLCKVAVBB-ARJAWSKDSA-N	0	1	480.525	2.811	1	30		JFEFMN
N#Cc1cccnc1N1CCN(CCCCN2C(=O)C[C@@]3(CCCc4ccccc43)C2=O)CC1	ZINC000029244504	563099414	/nfs/dbraw/zinc/09/94/14/563099414.db2.gz	QZSZGQXOPJEOQG-HHHXNRCGSA-N	0	1	457.578	2.889	1	30		JFEFMN
CN(C[C@@H](O)c1ccccn1)CC1C=C2C(=O)C(C(=O)NCc3ccc(Cl)cc3)=CN(C)[C@H]2S1	ZINC000052635185	563204867	/nfs/dbraw/zinc/20/48/67/563204867.db2.gz	RYPZLBIMEOFHTL-SWHJIRTISA-N	0	1	499.036	2.988	1	30		JFEFMN
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102526803	130179068	/nfs/dbraw/zinc/17/90/68/130179068.db2.gz	AVLILEZRXWCJFP-LIZUAHCZSA-N	0	1	478.545	2.773	3	30		JFEFMN
CCc1cc2c(nc1CC)CCN(CC/C(C)=N/O[C@@H](C)c1cn([C@@H]3COC[C@@H]3O)nn1)C2	ZINC000008035752	562938863	/nfs/dbraw/zinc/93/88/63/562938863.db2.gz	MBKRDABNWIGZTQ-QPFDMSRVSA-N	0	1	456.591	2.632	1	30		JFEFMN
CC1=CC(=O)[C@]2(O1)c1cc(O)c(O)cc1C=C2c1cc2oc(=O)c3cc(O)c(O)cc3c2c(=O)o1	ZINC000014650569	291482485	/nfs/dbraw/zinc/48/24/85/291482485.db2.gz	DMSAIYCKECUGHO-VWLOTQADSA-N	0	1	474.377	2.974	1	30	biogenic,in-vitro	JFEFMN
C#CCN(Cc1ccc2nc(CN)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)cc1	ZINC000013746465	562988050	/nfs/dbraw/zinc/98/80/50/562988050.db2.gz	FULQTNPMXWQYOY-UHFFFAOYSA-N	0	1	496.527	2.860	1	30		JFEFMN
CS(=O)(=O)Nc1ccccc1S(=O)(=O)N1CCC2=CC(=O)CC[C@]2(Cc2ccccc2)C1	ZINC000028953694	563088003	/nfs/dbraw/zinc/08/80/03/563088003.db2.gz	LIIRXTBMTNDNQU-QHCPKHFHSA-N	0	1	474.604	2.971	1	30		JFEFMN
COCCNCC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N(C)Cc3ccccc3)O2)nn1	ZINC000040936287	563157986	/nfs/dbraw/zinc/15/79/86/563157986.db2.gz	CISFWBQMNCXSOG-KZKYLIHBSA-N	0	1	467.614	2.659	1	30		JFEFMN
CN[C@H](CCO)Oc1c2cc(cc1OC)CC[C@@H](O)CC(=O)CCc1ccc(O)c(OC)c1C#CC2	ZINC000085626639	291484360	/nfs/dbraw/zinc/48/43/60/291484360.db2.gz	HBZIVGGOYXZWRG-RLWLMLJZSA-N	0	1	497.588	2.509	1	30	biogenic,in-vitro	JFEFMN
N=NC(Nc1ccc(Cl)cc1)NS(=O)(=O)c1ccc(S(=O)(=O)c2ccccc2)s1	ZINC000005579356	562934253	/nfs/dbraw/zinc/93/42/53/562934253.db2.gz	VGBCLWYMUPDWJC-UHFFFAOYSA-N	0	1	470.985	2.854	1	30		JFEFMN
CN(C)S(=O)(=O)N1Cc2cc(C#N)ccc2N(Cc2cnc[nH]2)C[C@H]1Cc1ccccc1	ZINC000013813428	562995984	/nfs/dbraw/zinc/99/59/84/562995984.db2.gz	IJUOKQKEBKCTSC-JOCHJYFZSA-N	0	1	450.568	2.521	1	30		JFEFMN
N=C(NN=Cc1cc(I)cc(I)c1O)c1ccncc1	ZINC000028568658	563070138	/nfs/dbraw/zinc/07/01/38/563070138.db2.gz	BUSPKMLCZFRDBF-CNHKJKLMSA-N	0	1	492.058	2.736	1	30		JFEFMN
O=C1c2[nH]cc3c2C(=NCC3)C2=C1NC=CC21C=C(Br)C(O)C(Br)=C1	ZINC000040874154	563151942	/nfs/dbraw/zinc/15/19/42/563151942.db2.gz	RZRKLCBSFPOTIQ-UHFFFAOYSA-N	0	1	463.129	2.846	1	30		JFEFMN
COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCCO)c(OC)c2)ccc1OCCO	ZINC000049067338	563200835	/nfs/dbraw/zinc/20/08/35/563200835.db2.gz	AGFIBCPJCYYAPX-FCXRPNKRSA-N	0	1	456.491	2.701	1	30		JFEFMN
COc1ccc([C@H]2C(C(=O)c3ccc4c(c3)C[C@H](C)O4)C(=O)C(=O)N2CCN2CCOCC2)cc1	ZINC000102526812	130179192	/nfs/dbraw/zinc/17/91/92/130179192.db2.gz	AVLILEZRXWCJFP-SNUIBQPTSA-N	0	1	478.545	2.773	3	30		JFEFMN
CN(C)CC(=O)N(Cc1ccccc1F)[C@@H]1Cc2cc(C#N)ccc2N(Cc2cncn2C)C1	ZINC000028815967	563079478	/nfs/dbraw/zinc/07/94/78/563079478.db2.gz	AMNTXJWKKHCZTE-JOCHJYFZSA-N	0	1	460.557	2.953	1	30		JFEFMN
CCCc1nn(CN2CCN(C)CC2)c(=S)n1N=Cc1c[nH]nc1-c1ccc(OC)cc1	ZINC000043068218	563166175	/nfs/dbraw/zinc/16/61/75/563166175.db2.gz	KWJMBIXLPPPQBA-BUVRLJJBSA-N	0	1	454.604	2.852	1	30		JFEFMN