smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1C[C@H]2c3ccccc3CCN2C(=O)[C@H]1/C=N\OCc1ccc(C(F)(F)F)cc1	ZINC000013137009	527034586	/nfs/dbraw/zinc/03/45/86/527034586.db2.gz	ZCXFSGQWTAFNFC-DXBMOUERSA-N	0	0	416.399	3.923	1	30		HHEFRN
C=C1c2ccoc2C[C@@H]2[C@H]1CC[C@@]1(O)C(C)(C)C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@]21C	ZINC000095909959	291246776	/nfs/dbraw/zinc/24/67/76/291246776.db2.gz	JOJBHDMLFDFDDO-OLQVWEMVSA-N	0	0	416.514	3.906	1	30	biogenic,in-vitro	HHEFRN
COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C#N)cc32)cc1Cl	ZINC000001487393	581099435	/nfs/dbraw/zinc/09/94/35/581099435.db2.gz	VDXZLVXFVYDBNH-UHFFFAOYSA-N	0	0	423.904	3.737	1	30		HHEFRN
O=C(Cc1csc(NC(=O)[C@H]2C=CN(c3ccccc3)c3ccccc32)n1)NO	ZINC000101023242	581101431	/nfs/dbraw/zinc/10/14/31/581101431.db2.gz	IZGDUNLRMAOQTD-KRWDZBQOSA-N	0	0	406.467	3.579	1	30		HHEFRN
C=C1c2ccoc2C[C@@H]2[C@H]1C[C@H](OC(C)=O)[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C	ZINC000095909956	291246772	/nfs/dbraw/zinc/24/67/72/291246772.db2.gz	FOYRDDNHAXUWDF-GGEZLSIDSA-N	0	0	416.514	3.906	1	30	biogenic,in-vitro	HHEFRN
C#Cc1c(N)nccc1Oc1ccc(NC(=O)NC(=O)Cc2ccc(F)cc2)cc1F	ZINC000040979987	581094074	/nfs/dbraw/zinc/09/40/74/581094074.db2.gz	LKUSYUYBQDJFNA-UHFFFAOYSA-N	0	0	422.391	3.606	1	30		HHEFRN
CCO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1	ZINC000029044085	581095126	/nfs/dbraw/zinc/09/51/26/581095126.db2.gz	APHSPKWGAGCFBE-LUOAPIJWSA-N	0	0	405.437	3.710	1	30		HHEFRN
CNC(=O)/C(=N/OC)c1ccccc1/C=N/O[C@H](C)c1cccc(C(F)(F)F)c1	ZINC000095618466	291250700	/nfs/dbraw/zinc/25/07/00/291250700.db2.gz	PQHXFGUTAAIHOC-ZWJSWVOTSA-N	0	0	407.392	3.914	1	30	endogenous,in-man	HHEFRN
CC(=O)OC[C@@H](C)c1c(O)c(O)c2c(c1O)C(=O)C(=O)C1C(C)(C)CCC[C@]21C	ZINC000032286518	291247396	/nfs/dbraw/zinc/24/73/96/291247396.db2.gz	ZICYNZADARYFDP-ZQJOYCHOSA-N	0	0	404.459	3.946	1	30	biogenic,in-vitro	HHEFRN
CO[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C)C2C(=O)C(=O)C(=C(C)COC(C)=O)C(=O)C21	ZINC000085487036	291252005	/nfs/dbraw/zinc/25/20/05/291252005.db2.gz	FXLBANRZZCQZSC-BBIVEYOYSA-N	0	0	404.503	3.697	1	30	biogenic,in-vitro	HHEFRN
CO[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2C(=O)C(=O)C(=C(C)COC(C)=O)C(=O)C21	ZINC000033902488	291252042	/nfs/dbraw/zinc/25/20/42/291252042.db2.gz	FXLBANRZZCQZSC-DDVRHSHMSA-N	0	0	404.503	3.697	1	30	biogenic,in-vitro	HHEFRN
CO[C@]12C=C3C(=O)c4c(O)cccc4O[C@]34[C@H](C1)C(C)(C)O[C@]4(CC=C(C)C)C2=O	ZINC000013404648	291252049	/nfs/dbraw/zinc/25/20/49/291252049.db2.gz	XWFNYKWKDWAAMZ-BMZZKGLRSA-N	0	0	410.466	3.524	1	30	biogenic,in-vitro	HHEFRN
CC1(C)CCC[C@@]2(C)[C@H]1[C@H]1C[C@](C)(C#CCCC(=O)O1)[C@]2(O)CCC1=CC(=O)OC1	ZINC000085542500	291248413	/nfs/dbraw/zinc/24/84/13/291248413.db2.gz	VCZAUCNWDHERIU-GCSXDMFESA-N	0	0	414.542	3.933	1	30	biogenic,in-vitro	HHEFRN
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NC1CCCC1)c1ccc(Cl)cc1	ZINC000001378527	518739948	/nfs/dbraw/zinc/73/99/48/518739948.db2.gz	QISRQDXJHVEQNL-QGZVFWFLSA-N	0	0	404.923	3.620	3	30		HHEFRN
Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H]1OC(=O)[C@@]2(CCCC[C@@H]31)O[C@@H]2C	ZINC000085594144	291256850	/nfs/dbraw/zinc/25/68/50/291256850.db2.gz	AVCZZNYPXNMWHX-NODARDGRSA-N	0	0	414.454	3.705	1	30	biogenic,in-vitro	HHEFRN
COc1cc2c(c(OC)c1OC)[C@@]13O[C@@H]2[C@H](C)[C@H](C)CC1=CC(=O)C(OC)=C3OC	ZINC000085954135	291251025	/nfs/dbraw/zinc/25/10/25/291251025.db2.gz	ASRSGPWPPWDGFA-SDVNKKRHSA-N	0	0	416.470	3.668	1	30	biogenic,in-vitro	HHEFRN
COc1ccc(/C=N\N2CCN(c3ccccc3OC)CC2)cc1Br	ZINC000015986602	523457361	/nfs/dbraw/zinc/45/73/61/523457361.db2.gz	QZKBYCJJLJMWKC-STZFKDTASA-N	0	0	404.308	3.622	1	30		HHEFRN
C#CCCCn1c(Sc2cc(OC)ccc2Br)nc2c1ncnc2N	ZINC000013642765	581095396	/nfs/dbraw/zinc/09/53/96/581095396.db2.gz	PZOOXEJSALVBGI-UHFFFAOYSA-N	0	0	418.320	3.744	1	30		HHEFRN
COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3[C@@H](C)C(=O)NO)cc2)cc1	ZINC000045288161	581097348	/nfs/dbraw/zinc/09/73/48/581097348.db2.gz	ZCRWOWSOWBMWGI-OAHLLOKOSA-N	0	0	411.479	3.804	1	30		HHEFRN
CNC(=O)/C(=N/OC)c1ccccc1/C=N/O[C@@H](C)c1cccc(C(F)(F)F)c1	ZINC000095618465	291250717	/nfs/dbraw/zinc/25/07/17/291250717.db2.gz	PQHXFGUTAAIHOC-CSRVXGAMSA-N	0	0	407.392	3.914	1	30	endogenous,in-man	HHEFRN
C=CC(C)(C)c1c2c(c(O)c3c1oc1c(O)c(O)ccc1c3=O)C[C@@H](C(C)(C)O)O2	ZINC000013412052	291246805	/nfs/dbraw/zinc/24/68/05/291246805.db2.gz	YWCIWVYWWAGGTH-ZDUSSCGKSA-N	0	0	412.438	3.601	1	30	biogenic,in-vitro	HHEFRN
C=CC[C@@]1(OC)C=C2C(=C(OC)C1=O)O[C@H](c1cc(OC)c(OC)c(OC)c1)[C@H]2C	ZINC000032137975	560089307	/nfs/dbraw/zinc/08/93/07/560089307.db2.gz	LSGHMLLFSPCSIR-PUMRXTBWSA-N	0	0	416.470	3.748	1	30	biogenic,in-vitro	HHEFRN
N#Cc1cccc(OCC(=O)Nc2cc(-c3nccs3)nc(-c3ccccn3)n2)c1	ZINC000029041658	581096465	/nfs/dbraw/zinc/09/64/65/581096465.db2.gz	GYOCQXVVGOKQNM-UHFFFAOYSA-N	0	0	414.450	3.551	1	30		HHEFRN
COc1ccc(-c2ccc(S(=O)(=O)c3ccccc3[C@H](C)C(=O)NO)cc2)cc1	ZINC000045288159	581097397	/nfs/dbraw/zinc/09/73/97/581097397.db2.gz	ZCRWOWSOWBMWGI-HNNXBMFYSA-N	0	0	411.479	3.804	1	30		HHEFRN
O=C(CCCCCCC(=O)Nc1cccc(-c2cnnn2Cc2ccccc2)c1)NO	ZINC000029069696	581101936	/nfs/dbraw/zinc/10/19/36/581101936.db2.gz	UQIMEFHEVVKGJC-UHFFFAOYSA-N	0	0	421.501	3.778	1	30		HHEFRN
N#Cc1cn(Cc2ccccc2)c2ncc(C(=O)N3CCN(c4ccccc4)CC3)cc12	ZINC000072323719	526772594	/nfs/dbraw/zinc/77/25/94/526772594.db2.gz	HIXDCKWTSLKSGD-UHFFFAOYSA-N	0	0	421.504	3.919	2	30		HHEFRN
CC[C@@H](C)C(=O)Oc1c(O)c(OC)c(O)c(C(=O)/C=C/c2ccccc2)c1OC	ZINC000014640449	291250188	/nfs/dbraw/zinc/25/01/88/291250188.db2.gz	BICSVVFMOSJUCU-XZHRJIJLSA-N	0	0	400.427	3.963	1	30	biogenic,in-vitro	HHEFRN
N#Cc1ccc(CN2c3ccccc3C(OCc3ccccc3)=NS2(=O)=O)cc1	ZINC000006580144	132311831	/nfs/dbraw/zinc/31/18/31/132311831.db2.gz	IVQUDEQGOWNYOY-UHFFFAOYSA-N	0	0	403.463	3.787	1	30		HHEFRN
CN(C)c1nc(N=NCc2cc(Cl)ccc2O)nc(Nc2ccc(F)cc2)n1	ZINC000030293513	522331053	/nfs/dbraw/zinc/33/10/53/522331053.db2.gz	IJHKUTVJYYIJQT-FBHDLOMBSA-N	0	0	401.833	3.625	1	30		HHEFRN
CCCCCCCCCCCC(=O)NCCO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000043834607	717129555	/nfs/dbraw/zinc/12/95/55/717129555.db2.gz	RBFOVDFSTRUXDL-UHFFFAOYSA-O	0	0	409.528	3.863	1	30		HHEFRN
Cc1cc2c(c(C)c1CCO)C(=O)C(=Cc1cc3c(c(C)c1CCO)C(=O)CC3)C2	ZINC000014594726	291256801	/nfs/dbraw/zinc/25/68/01/291256801.db2.gz	LOBSTWNCPNNOKH-UDWIEESQSA-N	0	0	404.506	3.633	1	30	biogenic,in-vitro	HHEFRN
O=C(CCCCCCNC(=O)c1cc2cc(OCc3ccccc3)ccc2[nH]1)NO	ZINC000013490067	581101940	/nfs/dbraw/zinc/10/19/40/581101940.db2.gz	PEAKIUYOKNPLLJ-UHFFFAOYSA-N	0	0	409.486	3.933	1	30		HHEFRN
C=C1COC(=O)[C@@]12C[C@]1(C)[C@H]([C@@H]2OC(=O)C(C)C)[C@@H](OC(=O)C(C)C)CC[C@H]1C	ZINC000095909721	291246800	/nfs/dbraw/zinc/24/68/00/291246800.db2.gz	SBQZVFFOLZBITC-LVVBPKLESA-N	0	0	406.519	3.678	1	30	biogenic,in-vitro	HHEFRN
Cc1cc(CN=Nc2nc(N)ncc2[N+](=O)[O-])c(C)n1-c1cccc(C(F)(F)F)c1	ZINC000013138411	526098358	/nfs/dbraw/zinc/09/83/58/526098358.db2.gz	LJWUIXMRDMSGFT-GYRAYZOKSA-N	0	0	419.367	3.839	1	30		HHEFRN
Cc1cc2c(cc1OCCCN1CC[NH+](C)CC1)ncc(C#N)c2Nc1ccccn1	ZINC000040940601	581092339	/nfs/dbraw/zinc/09/23/39/581092339.db2.gz	MSMXNTQZGDNYDB-UHFFFAOYSA-N	0	0	416.529	3.570	1	30		HHEFRN
COc1c(O)c(OC(=O)CC(C)C)c(OC)c(C(=O)/C=C\c2ccccc2)c1O	ZINC000095919326	291252034	/nfs/dbraw/zinc/25/20/34/291252034.db2.gz	YABVHCBUBNHULG-KHPPLWFESA-N	0	0	400.427	3.963	1	30	biogenic,in-vitro	HHEFRN
C=C[C@H](Cc1cn(S(=O)(=O)c2c(C)cc(C)cc2C)cn1)NC(=O)OC(C)(C)C	ZINC000072482041	519300926	/nfs/dbraw/zinc/30/09/26/519300926.db2.gz	WKPWBMCAGMLQJL-QGZVFWFLSA-N	0	0	419.547	3.667	2	30		HHEFRN
C=C(C)[C@@H](O)Cc1c(OC)cc(OC)c2c1O[C@H](c1ccc3c(c1)OCO3)CC2=O	ZINC000014762719	291246530	/nfs/dbraw/zinc/24/65/30/291246530.db2.gz	HEQLSVWMTJXPGS-YJBOKZPZSA-N	0	0	412.438	3.619	1	30	biogenic,in-vitro	HHEFRN
C=CCc1ccc(OCCOc2ccc(/C=N\n3cnnc3)cc2OCC)c(OC)c1	ZINC000033419891	519137187	/nfs/dbraw/zinc/13/71/87/519137187.db2.gz	IKRVHLFAAZPPPA-YSMPRRRNSA-N	0	0	422.485	3.754	1	30		HHEFRN
O=C(CCCCCCC(=O)Nc1ccc(-c2cnnn2-c2ccccc2)cc1)NO	ZINC000029069681	581101988	/nfs/dbraw/zinc/10/19/88/581101988.db2.gz	OSBJPHXXKNVNGT-UHFFFAOYSA-N	0	0	407.474	3.719	1	30		HHEFRN
Cc1cc2c(c(C)c1CCO)C(=O)C(=Cc1cc3c(c(C)c1CCO)C(=O)CC3)C2	ZINC000033832840	291256839	/nfs/dbraw/zinc/25/68/39/291256839.db2.gz	LOBSTWNCPNNOKH-NDENLUEZSA-N	0	0	404.506	3.633	1	30	biogenic,in-vitro	HHEFRN
COc1ccc(-c2nn(-c3ccccc3)cc2/C=N\NC(=S)NC(C)C)cc1OC	ZINC000012486953	523241533	/nfs/dbraw/zinc/24/15/33/523241533.db2.gz	ZVFFIDHMEKYLRE-QRVIBDJDSA-N	0	0	423.542	3.763	1	30		HHEFRN
O=C(CCCCCN(CCCc1ccccc1)C(=O)NC(=O)c1ccccc1)NO	ZINC000049037420	581101981	/nfs/dbraw/zinc/10/19/81/581101981.db2.gz	LZQLHQNNAVPNSB-UHFFFAOYSA-N	0	0	411.502	3.537	1	30		HHEFRN
CCCCCCCC[C@H](CCCC(=CC(=O)[O-])CNC(N)=[NH2+])Cc1ccc(=O)[nH]c1	ZINC000103564030	291249199	/nfs/dbraw/zinc/24/91/99/291249199.db2.gz	YYJBLLWSLAGCBZ-UFSZVFTQSA-N	0	0	417.574	3.525	1	30	biogenic,in-vitro	HHEFRN
CCCCCCNC(=O)c1c(N)n(/N=C\c2ccco2)c2nc3ccccc3nc21	ZINC000007991536	520090766	/nfs/dbraw/zinc/09/07/66/520090766.db2.gz	CKVNQYMVLRRYTD-QFEZKATASA-N	0	0	404.474	3.952	1	30		HHEFRN
Cc1ccc(C(=O)Nc2ccon2)cc1Nc1nc(N)nc(NC2CCCC2)c1C#N	ZINC000013674015	581092831	/nfs/dbraw/zinc/09/28/31/581092831.db2.gz	NVOVOGZPCHXJBQ-UHFFFAOYSA-N	0	0	418.461	3.577	1	30		HHEFRN
CC[NH2+]Cc1cc(CC/C=C/C(=O)CCc2ccc(O)c(OC)c2)cc(OC)c1O	ZINC000085597123	291249827	/nfs/dbraw/zinc/24/98/27/291249827.db2.gz	JVUBMKMDKYUPJC-SOFGYWHQSA-N	0	0	413.514	3.915	1	30	biogenic,in-vitro	HHEFRN
C#C[C@@H]1C[C@H](F)CN1C(=O)CC(C)(C)CC(=O)N[C@H]1C[C@@H]1c1cccc(Cl)c1	ZINC000049046581	581094317	/nfs/dbraw/zinc/09/43/17/581094317.db2.gz	SJTHJFXLNKJCTG-MANSERQUSA-N	0	0	404.913	3.691	1	30		HHEFRN
COc1cc(C[C@H]2CC#C[C@H]3C[C@H](CC[C@H]3C)[C@H](O)C[C@@H]2OC(C)=O)ccc1O	ZINC000085628446	291252823	/nfs/dbraw/zinc/25/28/23/291252823.db2.gz	NCASPTQJLARIGS-RQHQNIKWSA-N	0	0	400.515	3.702	1	30	biogenic,in-vitro	HHEFRN
O=C1C[C@H]2c3ccccc3CCN2C(=O)[C@@H]1/C=N\OCc1ccc(C(F)(F)F)cc1	ZINC000013137008	527034838	/nfs/dbraw/zinc/03/48/38/527034838.db2.gz	ZCXFSGQWTAFNFC-DBNDKAFESA-N	0	0	416.399	3.923	1	30		HHEFRN
CC(C)c1nc2ccccc2n1Cc1ccc(C(=O)N[C@@H]2CCC[C@@H]2C(=O)NO)cc1	ZINC000029038030	581091853	/nfs/dbraw/zinc/09/18/53/581091853.db2.gz	XNUPVUIWOKTWNU-RBUKOAKNSA-N	0	0	420.513	3.612	1	30		HHEFRN
C=C1c2ccoc2C[C@@H]2[C@H]1[C@@H](OC(C)=O)C[C@@]1(O)C(C)(C)CC[C@H](OC(C)=O)[C@]21C	ZINC000095909955	291246764	/nfs/dbraw/zinc/24/67/64/291246764.db2.gz	VBDNBIGLCTYMIY-VAIQPISXSA-N	0	0	416.514	3.906	1	30	biogenic,in-vitro	HHEFRN
Nc1c(C(=O)c2cccc(C#CCN3CCCCC3)c2)cnn1-c1ccc(F)cc1	ZINC000013683040	581098389	/nfs/dbraw/zinc/09/83/89/581098389.db2.gz	IKBMSEBMUSHLHW-UHFFFAOYSA-N	0	0	402.473	3.662	1	30		HHEFRN
O=C(CCCCCCC(=O)Nc1cccc(-c2cn(Cc3ccccc3)nn2)c1)NO	ZINC000029069630	581101938	/nfs/dbraw/zinc/10/19/38/581101938.db2.gz	QWAGLXWBHCFGBD-UHFFFAOYSA-N	0	0	421.501	3.778	1	30		HHEFRN
O=C(NO)c1ccc(CN2c3ccccc3NC(=O)[C@H]2CCc2ccccc2)cc1	ZINC000040919297	581102059	/nfs/dbraw/zinc/10/20/59/581102059.db2.gz	SZCZAFXQJRHUES-JOCHJYFZSA-N	0	0	401.466	3.766	1	30		HHEFRN
O=C1C[C@@H]2c3ccccc3CCN2C(=O)[C@@H]1/C=N\OCc1ccc(C(F)(F)F)cc1	ZINC000138234778	527026708	/nfs/dbraw/zinc/02/67/08/527026708.db2.gz	ZCXFSGQWTAFNFC-DVMXHXSJSA-N	0	0	416.399	3.923	1	30		HHEFRN
C=CCCCCC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#CC#CCCC)OC(C)=O	ZINC000059587456	291247052	/nfs/dbraw/zinc/24/70/52/291247052.db2.gz	HTDNJCQPSFEFDE-ZRBLBEILSA-N	0	0	404.503	3.725	1	30	biogenic,in-vitro	HHEFRN
O=C(Cc1csc(NC(=O)[C@@H]2C=CN(c3ccccc3)c3ccccc32)n1)NO	ZINC000101023244	581101303	/nfs/dbraw/zinc/10/13/03/581101303.db2.gz	IZGDUNLRMAOQTD-QGZVFWFLSA-N	0	0	406.467	3.579	1	30		HHEFRN
C=C[C@H]1C[N+]2([O-])CCc3c([nH]c4cccc(OC)c43)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC	ZINC000238757574	717162641	/nfs/dbraw/zinc/16/26/41/717162641.db2.gz	OJKYJWDFFASHGX-YOOCQZJISA-N	0	0	412.486	3.614	1	30		HHEFRN
C=C1O[C@H]2C3=C(C)C(=O)O[C@@]3(OCC)C[C@H]3CC[C@H](OC(=O)/C(C)=C\C)[C@H]1[C@@]23C	ZINC000095909477	291246760	/nfs/dbraw/zinc/24/67/60/291246760.db2.gz	SITHPLIOHNNOPS-IVQQYWNPSA-N	0	0	402.487	3.819	1	30	biogenic,in-vitro	HHEFRN
COc1ccccc1C(=O)N1CCN(c2nc3cc(C)c(C)cc3cc2C#N)CC1	ZINC000001360226	132244666	/nfs/dbraw/zinc/24/46/66/132244666.db2.gz	MTAILSKKGVMKLE-UHFFFAOYSA-N	0	0	400.482	3.694	3	30		HHEFRN