smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COCC(=O)O[C@@H]1[C@@H](O)[C@H](CO)O[C@@H]1n1cc(C=CBr)c(=O)[nH]c1=O	ZINC000000579169	581091070	/nfs/dbraw/zinc/09/10/70/581091070.db2.gz	NNONZLUPBQRBKD-MLMUJVCKSA-N	0	0	421.200	-1.289	1	0		HAAFRN
CN1CC[C@H](CC(=O)N[C@H]2C=C[C@H](n3ccc(N)nc3=O)O[C@@H]2C(=O)[O-])NC1=[NH2+]	ZINC000004095670	560193497	/nfs/dbraw/zinc/19/34/97/560193497.db2.gz	NXYZPLILSHUEBR-QOBDMFJFSA-N	0	0	405.415	-1.533	1	0	in-vitro	HAAFRN
CN1CC[C@@H](CC(=O)N[C@H]2C=C[C@H](n3ccc(N)nc3=O)O[C@@H]2C(=O)[O-])NC1=[NH2+]	ZINC000004095671	560193486	/nfs/dbraw/zinc/19/34/86/560193486.db2.gz	NXYZPLILSHUEBR-ZNIXKSQXSA-N	0	0	405.415	-1.533	1	0	in-vitro	HAAFRN
C[C@H]1SC[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(N)=O)NC1=O	ZINC000004654836	560199283	/nfs/dbraw/zinc/19/92/83/560199283.db2.gz	RSHMQGIMHQPMEB-MGAJPHDKSA-N	0	0	408.484	-1.467	1	0	in-vitro	HAAFRN
Cn1c(N)nc2c(nc(OCc3ccccc3)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	ZINC000005030536	560200436	/nfs/dbraw/zinc/20/04/36/560200436.db2.gz	GGBYVYDNNBAHOS-XQCUEUFKSA-N	0	0	403.395	-1.097	1	0	in-vitro	HAAFRN
Cn1c(N)nc2c(nc(OCc3ccccc3)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=O	ZINC000005030538	560200471	/nfs/dbraw/zinc/20/04/71/560200471.db2.gz	GGBYVYDNNBAHOS-MZXFEWSRSA-N	0	0	403.395	-1.097	1	0	in-vitro	HAAFRN
CC[C@@H](C)[C@H](C(=O)OC)[C@H](O)C(=O)N[C@@H]1C[C@@H]1C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	ZINC000013375804	560215524	/nfs/dbraw/zinc/21/55/24/560215524.db2.gz	GZUZMJQLRANFIY-BIMSSTTISA-N	0	0	401.460	-1.006	1	0	in-vitro	HAAFRN
CC[C@H](C)[C@H](C(=O)OC)[C@H](O)C(=O)N[C@@H]1C[C@@H]1C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	ZINC000013375805	560215480	/nfs/dbraw/zinc/21/54/80/560215480.db2.gz	GZUZMJQLRANFIY-PCFBVTGFSA-N	0	0	401.460	-1.006	1	0	in-vitro	HAAFRN
CC[C@@H](C)[C@@H](C(=O)OC)[C@H](O)C(=O)N[C@@H]1C[C@@H]1C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	ZINC000013375806	560215456	/nfs/dbraw/zinc/21/54/56/560215456.db2.gz	GZUZMJQLRANFIY-BGBUGSAUSA-N	0	0	401.460	-1.006	1	0	in-vitro	HAAFRN
CC[C@H](C)[C@@H](C(=O)OC)[C@H](O)C(=O)N[C@@H]1C[C@@H]1C[C@H](NC(=O)[C@@H](C)[NH3+])C(=O)[O-]	ZINC000013375807	560215508	/nfs/dbraw/zinc/21/55/08/560215508.db2.gz	GZUZMJQLRANFIY-HKMMKZAXSA-N	0	0	401.460	-1.006	1	0	in-vitro	HAAFRN
N=C1N2C[C@@H](OS(=O)(=O)[O-])C(O)(O)[C@]23NC(=[NH2+])N[C@H]3[C@@H](COC(N)=O)N1O	ZINC000014508345	291159673	/nfs/dbraw/zinc/15/96/73/291159673.db2.gz	CETRDCWBMBILAL-NUELXLSOSA-N	0	0	411.353	-4.533	1	0	endogenous,in-man	HAAFRN
C/C=C1\[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC	ZINC000014617960	571716808	/nfs/dbraw/zinc/71/68/08/571716808.db2.gz	KYVUMEGNMQDSHO-GEAZQKMWSA-N	0	0	418.395	-1.658	1	0	endogenous,in-man	HAAFRN
C/C=C1/[C@@H](CC(=O)OC)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000014617961	571716817	/nfs/dbraw/zinc/71/68/17/571716817.db2.gz	KYVUMEGNMQDSHO-CFOQJOOMSA-N	0	0	418.395	-1.658	1	0	endogenous,in-man	HAAFRN
C/C=C1\[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC	ZINC000014617962	571716827	/nfs/dbraw/zinc/71/68/27/571716827.db2.gz	KYVUMEGNMQDSHO-XBQNFODBSA-N	0	0	418.395	-1.658	1	0	endogenous,in-man	HAAFRN
C/C=C1\[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)OC=C(C(=O)OC)[C@@H]1CC(=O)OC	ZINC000014617963	571716847	/nfs/dbraw/zinc/71/68/47/571716847.db2.gz	KYVUMEGNMQDSHO-BVNICJHYSA-N	0	0	418.395	-1.658	1	0	endogenous,in-man	HAAFRN
CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(N[C@@H]2CCC[C@H]2O)nc3N)[C@H](O)[C@@H]1O	ZINC000027323493	581093570	/nfs/dbraw/zinc/09/35/70/581093570.db2.gz	YZAFDLABYTZOPG-ADKDIUSASA-N	0	0	407.431	-1.511	1	0		HAAFRN
C[C@@H]1C(=O)O[C@H]2[C@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@H]21	ZINC000030731551	291158025	/nfs/dbraw/zinc/15/80/25/291158025.db2.gz	KDKROYXEHCYLJQ-NFIFYTILSA-N	0	0	424.402	-1.514	1	0	biogenic,in-vitro	HAAFRN
C/C=C1\[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1CC(=O)OC	ZINC000031161343	291151247	/nfs/dbraw/zinc/15/12/47/291151247.db2.gz	KYVUMEGNMQDSHO-ISEXSMSQSA-N	0	0	418.395	-1.658	1	0	biogenic,in-vitro	HAAFRN
Nc1nc2c(c(CN[C@H]3C=C[C@H](O)[C@@H]3O)cn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000031983388	574414041	/nfs/dbraw/zinc/41/40/41/574414041.db2.gz	QQXQGKSPIMGUIZ-AEZJAUAXSA-N	0	0	409.399	-3.332	1	0	endogenous,in-man	HAAFRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C[C@@H]1O[C@@]12CO	ZINC000034545071	291154998	/nfs/dbraw/zinc/15/49/98/291154998.db2.gz	JJVJSIBMTMIANL-CCVCSVFYSA-N	0	0	404.368	-3.018	1	0	biogenic,in-vitro	HAAFRN
COC(=O)C[C@@H](C)C(=O)c1cccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1O	ZINC000038321728	291156242	/nfs/dbraw/zinc/15/62/42/291156242.db2.gz	ZVFWDSLLUZMSDS-UCJGRUORSA-N	0	0	400.380	-1.047	1	0	biogenic,in-vitro	HAAFRN
CC(=O)OC1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)OC(=O)C[C@H]12	ZINC000038321768	291152547	/nfs/dbraw/zinc/15/25/47/291152547.db2.gz	CZNFJYHDUOEVJW-UPTUGZHJSA-N	0	0	404.368	-1.869	1	0	biogenic,in-vitro	HAAFRN
C[C@](O)(CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1Cc2c(ccc3ccc(=O)oc23)O1	ZINC000038346959	291159498	/nfs/dbraw/zinc/15/94/98/291159498.db2.gz	SNDKCNISROFTJM-GXEPUGILSA-N	0	0	424.402	-1.336	1	0	biogenic,in-vitro	HAAFRN
Nc1nc2c(c(CN[C@H]3C=C[C@H](O)[C@@H]3O)cn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000040165380	571760399	/nfs/dbraw/zinc/76/03/99/571760399.db2.gz	QQXQGKSPIMGUIZ-OUWIPKMASA-N	0	0	409.399	-3.332	1	0	endogenous,in-man	HAAFRN
C[C@@H](/C=C/[C@]1(O)[C@]2(C)CO[C@@]1(C)CC(=O)C2)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000049054732	291158056	/nfs/dbraw/zinc/15/80/56/291158056.db2.gz	AQDQRSAVDNFBEA-YPVHWGLSSA-N	0	0	402.440	-1.363	1	0	biogenic,in-vitro	HAAFRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@](C)(CO)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]2[C@@H](C)[C@@H](O)C[C@@H]12	ZINC000059585934	291155194	/nfs/dbraw/zinc/15/51/94/291155194.db2.gz	KHKJDBORKVAPOM-GDJHXMAHSA-N	0	0	404.412	-1.761	1	0	biogenic,in-vitro	HAAFRN
CC[C@@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC=C(C(=O)OC)[C@H]1CC(=O)OC	ZINC000059586080	291154015	/nfs/dbraw/zinc/15/40/15/291154015.db2.gz	BLSKAXDYTCOOKT-RSFCSIANSA-N	0	0	418.439	-1.120	1	0	biogenic,in-vitro	HAAFRN
CC(=O)OC[C@]12C[C@H]1[C@@H](O)[C@@H]1C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H]12	ZINC000070454225	291152537	/nfs/dbraw/zinc/15/25/37/291152537.db2.gz	HDMCWFHTAHTHFU-YUKBJEIDSA-N	0	0	402.396	-2.151	1	0	biogenic,in-vitro	HAAFRN
COC(=O)C1=CO[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)[C@H]2[C@H](C)CC(=O)[C@@]12O	ZINC000070455087	291155943	/nfs/dbraw/zinc/15/59/43/291155943.db2.gz	PRZVXHGUJJPSME-XSPCUNMJSA-N	0	0	404.368	-2.828	1	0	biogenic,in-vitro	HAAFRN
COC(=O)C1=CO[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H]1C[C@H](O)O[C@H]2C	ZINC000070455323	291155952	/nfs/dbraw/zinc/15/59/52/291155952.db2.gz	YTZSBJLNMIQROD-BXYJBLFWSA-N	0	0	406.384	-2.424	1	0	biogenic,in-vitro	HAAFRN
CC(=O)O[C@@H]1CC[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)OC(=O)C[C@H]12	ZINC000070455358	291152541	/nfs/dbraw/zinc/15/25/41/291152541.db2.gz	OUZVTXNZEYSSSQ-KZQHPVJLSA-N	0	0	404.412	-1.535	1	0	biogenic,in-vitro	HAAFRN
C[C@@H]1C(=O)O[C@H]2[C@@H](O)[C@]34[C@@H]5OC(=O)[C@]3(O[C@@H]3OC(=O)[C@H](O)[C@@]34[C@H](C(C)(C)C)[C@H]5O)[C@H]21	ZINC000085507069	291158334	/nfs/dbraw/zinc/15/83/34/291158334.db2.gz	KDKROYXEHCYLJQ-CFTIQBHYSA-N	0	0	424.402	-1.514	1	0	biogenic,in-vitro	HAAFRN
COC(=O)C1=CO[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@H](C)O[C@H](OC)C[C@H]12	ZINC000085530563	291156244	/nfs/dbraw/zinc/15/62/44/291156244.db2.gz	IZODPOCIKVLNIL-KRFJVBHRSA-N	0	0	420.411	-1.770	1	0	biogenic,in-vitro	HAAFRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2C(CC(C)=O)=CC[C@@H]12	ZINC000085644833	291154499	/nfs/dbraw/zinc/15/44/99/291154499.db2.gz	GQPCBYJMUDSCJZ-CZCCDAHISA-N	0	0	414.407	-1.242	1	0	biogenic,in-vitro	HAAFRN
C[C@@H]1C(=O)O[C@@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@H]3OC(=O)[C@@H](O)[C@]34[C@H](C(C)(C)C)[C@@H]5O)[C@@]21O	ZINC000095098818	291158071	/nfs/dbraw/zinc/15/80/71/291158071.db2.gz	LMEHVEUFNRJAAV-ZQWLBCMOSA-N	0	0	424.402	-1.370	1	0	biogenic,in-vitro	HAAFRN
C[C@H]1C(=O)O[C@@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@H]3OC(=O)[C@@H](O)[C@]34[C@H](C(C)(C)C)[C@@H]5O)[C@]12O	ZINC000095098819	291159131	/nfs/dbraw/zinc/15/91/31/291159131.db2.gz	LMEHVEUFNRJAAV-YWXVRNIJSA-N	0	0	424.402	-1.370	1	0	biogenic,in-vitro	HAAFRN
COC(=O)[C@H](O)[C@H](O[C@H](CO)C(=O)OC)O[C@@H]1OC=C[C@@]2(O)[C@H](O)C[C@](C)(O)[C@@H]12	ZINC000095910129	291156243	/nfs/dbraw/zinc/15/62/43/291156243.db2.gz	CNNYMNKPTOVMNY-KMYKYKHPSA-N	0	0	422.383	-2.854	1	0	biogenic,in-vitro	HAAFRN
COC(=O)C1=C2C[C@H](O)[C@@H](C)[C@H]2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]1OC	ZINC000095911262	291154196	/nfs/dbraw/zinc/15/41/96/291154196.db2.gz	PSQQPRMLISSRFV-VYVLMKMUSA-N	0	0	420.411	-2.382	1	0	biogenic,in-vitro	HAAFRN
COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]2(CO)OC	ZINC000095913681	291154503	/nfs/dbraw/zinc/15/45/03/291154503.db2.gz	JBBLCGRIZVRWJC-MNIQVYHASA-N	0	0	418.395	-2.604	1	0	biogenic,in-vitro	HAAFRN
C[C@@](O)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H]1Cc2cc3ccc(=O)oc3cc2O1	ZINC000095914157	291158700	/nfs/dbraw/zinc/15/87/00/291158700.db2.gz	XLLCZCUXCFIKTJ-IKDOQCOVSA-N	0	0	410.375	-1.379	1	0	biogenic,in-vitro	HAAFRN
COC(=O)C1=C2C[C@H](O)[C@@H](C)[C@H]2[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H]1OC	ZINC000095914330	291154187	/nfs/dbraw/zinc/15/41/87/291154187.db2.gz	PSQQPRMLISSRFV-DWDSXHAQSA-N	0	0	420.411	-2.382	1	0	biogenic,in-vitro	HAAFRN
C[C@@H]1C(=O)O[C@@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@H]3OC(=O)[C@H](O)[C@]34[C@H](C(C)(C)C)[C@@H]5O)[C@@]21O	ZINC000100229966	291158038	/nfs/dbraw/zinc/15/80/38/291158038.db2.gz	LMEHVEUFNRJAAV-ZGMWZCSQSA-N	0	0	424.402	-1.370	1	0	biogenic,in-vitro	HAAFRN
C[C@H]1C(=O)O[C@@H]2C[C@]34[C@@H]5OC(=O)[C@]3(O[C@H]3OC(=O)[C@H](O)[C@]34[C@H](C(C)(C)C)[C@@H]5O)[C@]12O	ZINC000100229967	291159132	/nfs/dbraw/zinc/15/91/32/291159132.db2.gz	LMEHVEUFNRJAAV-ZTUIYATGSA-N	0	0	424.402	-1.370	1	0	biogenic,in-vitro	HAAFRN
C[C@@H]1C(=O)O[C@@H]2C[C@@]34[C@@H]5OC(=O)[C@@]3(O[C@@H]3OC(=O)[C@@H](O)[C@]34[C@H](C(C)(C)C)[C@@H]5O)[C@]21O	ZINC000100771989	574418553	/nfs/dbraw/zinc/41/85/53/574418553.db2.gz	LMEHVEUFNRJAAV-QDWSXUBPSA-N	0	0	424.402	-1.370	1	0	endogenous,in-man	HAAFRN
C[C@H]1C(=O)O[C@@H]2C[C@@]34[C@@H]5OC(=O)[C@@]3(O[C@@H]3OC(=O)[C@@H](O)[C@]34[C@H](C(C)(C)C)[C@@H]5O)[C@@]12O	ZINC000100771991	574418555	/nfs/dbraw/zinc/41/85/55/574418555.db2.gz	LMEHVEUFNRJAAV-KDXDVNJDSA-N	0	0	424.402	-1.370	1	0	endogenous,in-man	HAAFRN
C[C@@H]1C(=O)O[C@H]2C[C@@]34[C@@H]5OC(=O)[C@@]3(O[C@@H]3OC(=O)[C@@H](O)[C@]34[C@H](C(C)(C)C)[C@@H]5O)[C@@]12O	ZINC000100771993	574418556	/nfs/dbraw/zinc/41/85/56/574418556.db2.gz	LMEHVEUFNRJAAV-QZFLSZDZSA-N	0	0	424.402	-1.370	1	0	endogenous,in-man	HAAFRN
C[C@H]1C(=O)O[C@H]2C[C@@]34[C@@H]5OC(=O)[C@@]3(O[C@@H]3OC(=O)[C@@H](O)[C@]34[C@H](C(C)(C)C)[C@@H]5O)[C@@]12O	ZINC000100771994	574418552	/nfs/dbraw/zinc/41/85/52/574418552.db2.gz	LMEHVEUFNRJAAV-NPLUBHNXSA-N	0	0	424.402	-1.370	1	0	endogenous,in-man	HAAFRN
C[C@H]1C(=O)O[C@@H]2[C@@H]1[C@]13O[C@@H]4OC(=O)[C@@H](O)[C@]45[C@H](C(C)(C)C)[C@H](O)[C@@H](OC1=O)[C@]35[C@@H]2O	ZINC000100772691	574418572	/nfs/dbraw/zinc/41/85/72/574418572.db2.gz	KDKROYXEHCYLJQ-JBFVOQCCSA-N	0	0	424.402	-1.514	1	0	endogenous,in-man	HAAFRN
C[C@@H]1C(=O)O[C@@H]2[C@@H]1[C@]13O[C@@H]4OC(=O)[C@@H](O)[C@]45[C@H](C(C)(C)C)[C@H](O)[C@@H](OC1=O)[C@]35[C@@H]2O	ZINC000100772693	574418578	/nfs/dbraw/zinc/41/85/78/574418578.db2.gz	KDKROYXEHCYLJQ-OTTAOEJZSA-N	0	0	424.402	-1.514	1	0	endogenous,in-man	HAAFRN
C[C@H]1C(=O)O[C@H]2[C@@H](O)[C@@]34[C@@H]5OC(=O)[C@@]3(O[C@@H]3OC(=O)[C@@H](O)[C@]34[C@H](C(C)(C)C)[C@@H]5O)[C@@H]12	ZINC000100772694	571816417	/nfs/dbraw/zinc/81/64/17/571816417.db2.gz	KDKROYXEHCYLJQ-PZGMRXPXSA-N	0	0	424.402	-1.514	1	0	endogenous,in-man	HAAFRN
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