smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NC[C@H](O)CN2)c1)c1cc(Cl)cc(Br)c1[O-]	ZINC000001553592	561677525	/nfs/dbraw/zinc/67/75/25/561677525.db2.gz	IJCLIKANGQOCLK-INIZCTEOSA-N	-2	3	569.800	0.997	1	10		KCCFHL
CO[C@]12CC(=O)O[C@]13C(=O)c1c([O-])c4c5c(c([O-])cc4cc1C(=O)[C@]3(O[C@H]1CC[C@H](O)[C@H](C)O1)CO2)C(=O)N(C)C5	ZINC000003951607	560191681	/nfs/dbraw/zinc/19/16/81/560191681.db2.gz	XFQJOLWXLJXJSV-VUAGTGNDSA-N	-2	3	569.519	0.916	1	10	in-vitro	KCCFHL
CO[C@H]1C[C@](C)(O)Cc2cc3c(c([O-])c21)C(=O)c1c([O-])cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000005440132	561695934	/nfs/dbraw/zinc/69/59/34/561695934.db2.gz	LWYJUZBXGAFFLP-KIWNRLSNSA-N	-2	3	541.553	0.874	1	10		KCCFHL
Cc1cc([O-])c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@H](COC(=O)c4cc(O)c([O-])c(O)c4)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O	ZINC000026978025	561831060	/nfs/dbraw/zinc/83/10/60/561831060.db2.gz	KBGOIDOUXFNKHS-DPALUKPESA-N	-2	3	568.487	0.636	1	10	biogenic,in-vitro	KCCFHL
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(Cn4oc(=O)[n-]c4=O)cc3)CC2)ccc1[O-]	ZINC000028109021	561902728	/nfs/dbraw/zinc/90/27/28/561902728.db2.gz	ZUOQKJZGQFTKGQ-NRFANRHFSA-N	-2	3	519.580	0.959	1	10		KCCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CC(=O)[O-])C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000028234578	561909568	/nfs/dbraw/zinc/90/95/68/561909568.db2.gz	YBNQPFUOGINHGU-ILZVAOGKSA-N	-3	3	725.578	0.747	1	10		KCCFHL
O=C([O-])C[C@H](NC(=O)CNC(=O)c1cncc(NC2=NC[C@H](O)CN2)c1)c1cc(Br)cc(Cl)c1[O-]	ZINC000028714269	561954953	/nfs/dbraw/zinc/95/49/53/561954953.db2.gz	QJRITOQZSDZOAP-INIZCTEOSA-N	-2	3	569.800	0.997	1	10		KCCFHL
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cncc(NC2=NC[C@H](O)CN2)c1)c1cc(Cl)cc(I)c1[O-]	ZINC000028714297	561954969	/nfs/dbraw/zinc/95/49/69/561954969.db2.gz	NJYANYJRXWBRFZ-MRXNPFEDSA-N	-2	3	616.800	0.839	1	10		KCCFHL
CO[C@H]1[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2OC)c2c([O-])c3c(cc2C(=O)[C@]1(C)O)C(=O)c1cccc([O-])c1C3=O	ZINC000034801812	562041449	/nfs/dbraw/zinc/04/14/49/562041449.db2.gz	PGCZNTNNZCKKFG-BOIVZTJBSA-N	-2	3	544.509	0.375	1	10		KCCFHL
CO[C@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2OC)c2c([O-])c3c(cc2C(=O)[C@]1(C)O)C(=O)c1cccc([O-])c1C3=O	ZINC000034801814	562041522	/nfs/dbraw/zinc/04/15/22/562041522.db2.gz	PGCZNTNNZCKKFG-ISCBHMRUSA-N	-2	3	544.509	0.375	1	10		KCCFHL
CO[C@H]1[C@@H](O)[C@@H](O)[C@@H](C)O[C@H]1O[C@@H]1c2c([O-])c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1ccc(N(C)C)c([O-])c1C3=O	ZINC000034801816	562041491	/nfs/dbraw/zinc/04/14/91/562041491.db2.gz	FLSKAQHICLBKFX-FNHSESPTSA-N	-2	3	587.578	0.441	1	10		KCCFHL
CO[C@H]1[C@@H](O)[C@H](O)[C@@H](C)O[C@H]1O[C@@H]1c2c([O-])c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1ccc(N(C)C)c([O-])c1C3=O	ZINC000034801818	562041471	/nfs/dbraw/zinc/04/14/71/562041471.db2.gz	FLSKAQHICLBKFX-QBXNCHCTSA-N	-2	3	587.578	0.441	1	10		KCCFHL
CO[C@H]1[C@H](O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2OC)c2c([O-])c3c(cc2C(=O)[C@@]1(C)O)C(=O)c1cccc([O-])c1C3=O	ZINC000034801820	562041461	/nfs/dbraw/zinc/04/14/61/562041461.db2.gz	PGCZNTNNZCKKFG-WVEARYDBSA-N	-2	3	544.509	0.375	1	10		KCCFHL
CO[C@H]1[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2OC)c2c([O-])c3c(cc2C(=O)[C@@]1(C)O)C(=O)c1cccc([O-])c1C3=O	ZINC000034801822	562041484	/nfs/dbraw/zinc/04/14/84/562041484.db2.gz	PGCZNTNNZCKKFG-CBWDNHTMSA-N	-2	3	544.509	0.375	1	10		KCCFHL
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO[P@@](=O)([O-])O[P@](=O)([O-])CP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000036152287	562048315	/nfs/dbraw/zinc/04/83/15/562048315.db2.gz	ATXGWBPEWGUGFS-CIUDSAMLSA-N	-4	3	505.210	0.266	1	10		KCCFHL
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](CO[P@](=O)([O-])C[P@](=O)([O-])CP(=O)([O-])[O-])O2)c(=O)[nH]c1=O	ZINC000040447757	562077006	/nfs/dbraw/zinc/07/70/06/562077006.db2.gz	DGAUZSHUMUJTDF-GUBZILKMSA-N	-4	3	503.238	0.377	1	10		KCCFHL
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](NS(=O)(=O)[O-])[C@H](O)[C@H](C)O1	ZINC000043833661	562650924	/nfs/dbraw/zinc/65/09/24/562650924.db2.gz	RWHBFMDRJKEETL-GKPNIHARSA-N	-2	3	607.590	0.463	1	10		KCCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](NS(=O)(=O)[O-])[C@H](O)[C@H](C)O1	ZINC000043833661	562650923	/nfs/dbraw/zinc/65/09/23/562650923.db2.gz	RWHBFMDRJKEETL-GKPNIHARSA-N	-2	3	607.590	0.463	1	10		KCCFHL
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](NP(=O)([O-])[O-])[C@H](O)[C@H](C)O1	ZINC000043833675	562650933	/nfs/dbraw/zinc/65/09/33/562650933.db2.gz	QNWYKDRKKRGUPD-GKPNIHARSA-N	-3	3	607.505	0.753	1	10		KCCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@@H](NP(=O)([O-])[O-])[C@H](O)[C@H](C)O1	ZINC000043833675	562650932	/nfs/dbraw/zinc/65/09/32/562650932.db2.gz	QNWYKDRKKRGUPD-GKPNIHARSA-N	-3	3	607.505	0.753	1	10		KCCFHL
COC(=O)[C@@H]1c2cc3c(c([O-])c2[C@@H](N(C)C)C[C@]1(C)O)C(=O)c1c([O-])cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000044281699	562653214	/nfs/dbraw/zinc/65/32/14/562653214.db2.gz	FRYQSQWPTSLYAN-FYFSENNYSA-N	-2	3	612.632	0.503	1	10		KCCFHL
COC(=O)[C@@H]1c2cc3c(c([O-])c2[C@@H](OC)C[C@@]1(C)O)C(=O)c1c([O-])cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000044350791	562654360	/nfs/dbraw/zinc/65/43/60/562654360.db2.gz	HXCSJGHKDZKLKV-RLBMZFTPSA-N	-2	3	599.589	0.588	1	10		KCCFHL
CCO[C@H]1C[C@](C)(O)[C@H](C(=O)OC)c2cc3c(c([O-])c21)C(=O)c1c([O-])cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000044351321	562654573	/nfs/dbraw/zinc/65/45/73/562654573.db2.gz	ZWDYSYAACQRAHJ-OEYOBKQZSA-N	-2	3	613.616	0.978	1	10		KCCFHL
CCO[C@H]1C[C@@](C)(O)[C@H](C(=O)OC)c2cc3c(c([O-])c21)C(=O)c1c([O-])cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000044351652	562654767	/nfs/dbraw/zinc/65/47/67/562654767.db2.gz	ZWDYSYAACQRAHJ-SMKQJKNFSA-N	-2	3	613.616	0.978	1	10		KCCFHL
CO[C@H]1C[C@@](C)(O)Cc2cc3c(c([O-])c21)C(=O)c1c([O-])cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000044404025	562656376	/nfs/dbraw/zinc/65/63/76/562656376.db2.gz	LWYJUZBXGAFFLP-IOOYHDLWSA-N	-2	3	541.553	0.874	1	10		KCCFHL
COc1cc(C(=O)O[C@H]2[C@@H](O)C[C@](O)(C(=O)[O-])C[C@@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc(OC)c1[O-]	ZINC000049780434	562681734	/nfs/dbraw/zinc/68/17/34/562681734.db2.gz	YAVQVQGHJZVPCC-XGXRDLAHSA-N	-2	3	534.470	0.942	1	10		KCCFHL
COc1cc(C(=O)O[C@H]2C[C@](O)(C(=O)[O-])C[C@H](O)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)cc(OC)c1[O-]	ZINC000049780509	562681816	/nfs/dbraw/zinc/68/18/16/562681816.db2.gz	PYGQEDZSTFIHHP-FXSUHYAKSA-N	-2	3	534.470	0.942	1	10		KCCFHL
CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1O[C@@H]1c2c([O-])c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1cccc([O-])c1C3=N	ZINC000049783939	562683376	/nfs/dbraw/zinc/68/33/76/562683376.db2.gz	FCNMLVQYLQQPOH-FBAKCHIYSA-N	-2	3	543.525	0.560	1	10		KCCFHL
CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1O[C@@H]1c2c([O-])c3c(cc2C(=O)[C@@](C)(O)[C@H]1OC)C(=O)c1cccc([O-])c1C3=O	ZINC000049784525	562683615	/nfs/dbraw/zinc/68/36/15/562683615.db2.gz	PGCZNTNNZCKKFG-LJUYJRHKSA-N	-2	3	544.509	0.375	1	10		KCCFHL
COC(=O)[C@@H]1c2cc3c(c([O-])c2[C@@H](OC(C)=O)C[C@]1(C)O)C(=O)c1c([O-])cc2c(c1C3=O)O[C@@H]1O[C@@]2(C)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000049899411	562693072	/nfs/dbraw/zinc/69/30/72/562693072.db2.gz	CKXIRQLWEKYPKB-OEYOBKQZSA-N	-2	3	627.599	0.505	1	10		KCCFHL
O=C(C=Cc1ccc(O)c(O)c1)O[C@@H](c1nn[n-]n1)[C@@H](OC(=O)C=Cc1ccc(O)c(O)c1)c1nn[n-]n1	ZINC000064447186	562705359	/nfs/dbraw/zinc/70/53/59/562705359.db2.gz	UBWKCYKMOLBASG-IABMMNSOSA-N	-2	3	522.434	0.831	1	10		KCCFHL
CCC[C@H]1O[C@H](CC(=O)[O-])C[C@]2(SC[C@H](NC(C)=O)C(=O)[O-])C(=O)c3cccc([O-])c3C(=O)[C@@]12O	ZINC000096921446	562801432	/nfs/dbraw/zinc/80/14/32/562801432.db2.gz	LBTDZXFVMNOCLO-BLKQOEIDSA-N	-3	3	509.533	0.996	1	10		KCCFHL
CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](NC(=O)c2cc([O-])c3c(c2)C(=O)c2cccc([O-])c2C3=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000103268097	562822617	/nfs/dbraw/zinc/82/26/17/562822617.db2.gz	SYMAGBCGBRAWHQ-LPULAAIGSA-N	-2	3	613.528	0.686	1	10		KCCFHL
CC(=O)OC[C@H]1O[C@H](OC(C)=O)[C@H](NC(=O)c2cc([O-])c3c(c2)C(=O)c2cccc([O-])c2C3=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000103268099	562822591	/nfs/dbraw/zinc/82/25/91/562822591.db2.gz	SYMAGBCGBRAWHQ-CBYKBZENSA-N	-2	3	613.528	0.686	1	10		KCCFHL
O=C(NCc1cc(CNC(=O)c2cc(S(=O)(=O)[O-])cc(O)c2[O-])cc(CNC(=O)c2cc(S(=O)(=O)[O-])cc(O)c2[O-])c1)c1cc(S(=O)(=O)[O-])cc(O)c1[O-]	ZINC000169334534	562859518	/nfs/dbraw/zinc/85/95/18/562859518.db2.gz	YVHTWDSSCPIISL-UHFFFAOYSA-N	-6	3	813.750	0.450	1	10		KCCFHL
O=C(NCCCCN(CCCNC(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-])C(=O)c1cc(S(=O)(=O)[O-])cc(O)c1[O-])c1cc(S(=O)(=O)[O-])cc(O)c1[O-]	ZINC000169334537	562859523	/nfs/dbraw/zinc/85/95/23/562859523.db2.gz	GJMLOFRRXVDXGW-UHFFFAOYSA-N	-6	3	793.760	0.133	1	10		KCCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)COC(=O)CNC(C)=O)C[C@@H]3O[C@@H]1C[C@H]([N-]C(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1	ZINC000169359522	562864075	/nfs/dbraw/zinc/86/40/75/562864075.db2.gz	BIPBRLXCYMTTCM-ZMJJUXQYSA-N	-2	3	738.621	0.408	1	10		KCCFHL
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)Cc2ccc(OP(=O)([O-])[O-])cc2)[C@@H](O)[C@@H](C)O1	ZINC000169373294	562864889	/nfs/dbraw/zinc/86/48/89/562864889.db2.gz	NSAIMSDWJAHUEW-YTTTZTICSA-N	-3	3	757.638	0.873	1	10		KCCFHL
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](NC(=O)Cc2ccc(OP(=O)([O-])[O-])cc2)[C@@H](O)[C@@H](C)O1	ZINC000169373294	562864888	/nfs/dbraw/zinc/86/48/88/562864888.db2.gz	NSAIMSDWJAHUEW-YTTTZTICSA-N	-3	3	757.638	0.873	1	10		KCCFHL
CO[C@@H]1[C@H](O)[C@@H](O)[C@H](C)O[C@H]1O[C@H]1C[C@](C)(O)C(=O)c2cc3c(c([O-])c21)C(=O)c1c([O-])cccc1C3=O	ZINC000473125510	562899686	/nfs/dbraw/zinc/89/96/86/562899686.db2.gz	QKPNNIXAMOQQDF-OESHWEEYSA-N	-2	3	514.483	0.750	1	10		KCCFHL