smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)N(O)CC[C@@H](Oc1ccccc1)[P@](=O)([O-])O	ZINC000095595228	185014721	/nfs/dbraw/zinc/01/47/21/185014721.db2.gz	LDUVGMQLIHWARH-NSHDSACASA-N	-1	1	289.224	1.197	1	30		CDEFMM
CC(=O)N(O)C[C@@H]1C[C@@]1(c1ccccc1)[P@](=O)([O-])O	ZINC000040763470	174397342	/nfs/dbraw/zinc/39/73/42/174397342.db2.gz	DKLANOGEGNSBII-RYUDHWBXSA-N	-1	1	285.236	1.317	1	30		CDEFMM
Cc1ccc([C@H](OCC(=O)N(C)O)[P@](=O)([O-])O)cc1	ZINC000095553698	185008130	/nfs/dbraw/zinc/00/81/30/185008130.db2.gz	RRNKZJYPJAPRFT-LLVKDONJSA-N	-1	1	289.224	1.036	1	30		CDEFMM
CC(=O)N(O)CC[C@@H](c1ccccc1C)[P@](=O)([O-])O	ZINC000072108991	176317098	/nfs/dbraw/zinc/31/70/98/176317098.db2.gz	VPALEPWTPWJDOV-LBPRGKRZSA-N	-1	1	287.252	1.842	1	30		CDEFMM
CC(=O)N(O)CC[C@H](Oc1ccccc1)[P@](=O)([O-])O	ZINC000095595229	185013788	/nfs/dbraw/zinc/01/37/88/185013788.db2.gz	LDUVGMQLIHWARH-LLVKDONJSA-N	-1	1	289.224	1.197	1	30		CDEFMM
COc1cc(O)c2c(c1OC)C(=O)C([O-])=C(C)C2=O	ZINC000095486167	560061704	/nfs/dbraw/zinc/06/17/04/560061704.db2.gz	DRMWUIZYRWGHQN-UHFFFAOYSA-N	-1	1	264.233	1.620	1	30	biogenic,in-vitro	CDEFMM
CN(O)C(=O)CC[C@H](c1ccccc1)[P@](=O)([O-])O	ZINC000095553131	185008343	/nfs/dbraw/zinc/00/83/43/185008343.db2.gz	IVXUMQUJFAYDTH-SNVBAGLBSA-N	-1	1	273.225	1.533	1	30		CDEFMM
Cc1ccc([C@@H](OCC(=O)N(C)O)[P@](=O)([O-])O)cc1	ZINC000095553697	185008419	/nfs/dbraw/zinc/00/84/19/185008419.db2.gz	RRNKZJYPJAPRFT-NSHDSACASA-N	-1	1	289.224	1.036	1	30		CDEFMM
C[C@H]1CC2=C(CO1)C(=O)c1c(O)cc([O-])cc1C2=O	ZINC000045349336	175361496	/nfs/dbraw/zinc/36/14/96/175361496.db2.gz	PDEARLHDAXELBI-LURJTMIESA-N	-1	1	260.245	1.582	1	30		CDEFMM
O=C(C[C@@H](O)c1cc(Cl)cc(Cl)c1[O-])NO	ZINC000096931659	185132318	/nfs/dbraw/zinc/13/23/18/185132318.db2.gz	JUEDDYGDNNQQSN-SSDOTTSWSA-N	-1	1	266.080	1.628	1	30		CDEFMM
O=C(CC[C@@H](c1ccc(F)c(F)c1)[P@](=O)([O-])O)NO	ZINC000072114778	176318543	/nfs/dbraw/zinc/31/85/43/176318543.db2.gz	WIEOHPNCBSMHIO-VIFPVBQESA-N	-1	1	295.178	1.469	1	30		CDEFMM
CC1=CC2=C(CO1)C(=O)c1c(O)cc([O-])cc1C2=O	ZINC000005766859	170138727	/nfs/dbraw/zinc/13/87/27/170138727.db2.gz	ATLURBSTOUCQEI-UHFFFAOYSA-N	-1	1	258.229	1.707	1	30		CDEFMM
CCN(O)C(=O)CO[C@H](c1ccccc1)[P@](=O)([O-])O	ZINC000095553672	185008014	/nfs/dbraw/zinc/00/80/14/185008014.db2.gz	CFERQQCUDFKFDL-NSHDSACASA-N	-1	1	289.224	1.117	1	30		CDEFMM
CCc1c(O)c(O)c2c(c1O)C(=O)C([O-])=C(O)C2=O	ZINC000104483653	186007683	/nfs/dbraw/zinc/00/76/83/186007683.db2.gz	DNRFNICCPHGYAX-UHFFFAOYSA-N	-1	1	266.205	1.072	1	30		CDEFMM
O=C1c2c(O)cc([O-])cc2O[C@]2(O)Oc3ccccc3C=C12	ZINC000005822850	170143881	/nfs/dbraw/zinc/14/38/81/170143881.db2.gz	MGOCWVNUDPYIGE-MRXNPFEDSA-N	-1	1	298.250	1.795	1	30		CDEFMM
CC1=[N+]([O-])O[N-]C1=CN=Nc1ccc(Cl)cc1	ZINC000006520615	170209006	/nfs/dbraw/zinc/20/90/06/170209006.db2.gz	WBLDMVROIKIDRV-WUXMJOGZSA-N	-1	1	252.661	1.716	1	30		CDEFMM
C=C(C)[C@H]1Cc2c(cc3oc(CO)cc([O-])c-3c2=O)O1	ZINC000014825526	560226925	/nfs/dbraw/zinc/22/69/25/560226925.db2.gz	MCXUZKYSWNSOMA-LLVKDONJSA-N	-1	1	274.272	1.871	1	30	biogenic,in-vitro	CDEFMM
C=C(C)[C@H]1Cc2c(cc3oc(CO)cc(=O)c3c2[O-])O1	ZINC000014825526	560226926	/nfs/dbraw/zinc/22/69/26/560226926.db2.gz	MCXUZKYSWNSOMA-LLVKDONJSA-N	-1	1	274.272	1.871	1	30	biogenic,in-vitro	CDEFMM
CCOC(=O)C1=C([O-])c2ccc(OC)cc2C(=O)C1=O	ZINC000005807813	170142226	/nfs/dbraw/zinc/14/22/26/170142226.db2.gz	DVCIBMRBNNUKSI-UHFFFAOYSA-N	-1	1	276.244	1.449	1	30		CDEFMM
CC(=O)N(O)CC[C@@H](c1ccccc1C#N)[P@](=O)([O-])O	ZINC000072108031	176317054	/nfs/dbraw/zinc/31/70/54/176317054.db2.gz	ICXSTNFZUOXNJW-LBPRGKRZSA-N	-1	1	298.235	1.405	1	30		CDEFMM
CCOc1ccc2c(c1)C(=O)C(=O)C([N+](=O)[O-])=C2[O-]	ZINC000039215339	174166166	/nfs/dbraw/zinc/16/61/66/174166166.db2.gz	VSEZXAUPOQIPAJ-UHFFFAOYSA-N	-1	1	263.205	1.511	1	30		CDEFMM
CSc1nc(-c2cccc(O)c2[O-])c(C#N)c(=O)n1C	ZINC000072180751	176334880	/nfs/dbraw/zinc/33/48/80/176334880.db2.gz	XXTNQXFPAHKIDP-UHFFFAOYSA-N	-1	1	289.316	1.452	1	30		CDEFMM
CC(=O)N(O)CC[C@H](c1ccccc1C#N)[P@](=O)([O-])O	ZINC000072108032	176316959	/nfs/dbraw/zinc/31/69/59/176316959.db2.gz	ICXSTNFZUOXNJW-GFCCVEGCSA-N	-1	1	298.235	1.405	1	30		CDEFMM
CCN(O)C(=O)CC[C@H](c1ccccc1)[P@](=O)([O-])O	ZINC000072118575	176319298	/nfs/dbraw/zinc/31/92/98/176319298.db2.gz	MSIFZJCAZSYKFQ-LLVKDONJSA-N	-1	1	287.252	1.923	1	30		CDEFMM
N#Cc1c2c(c(-n3[n-]c(=O)cc3N)[nH]c1=S)CCCC2	ZINC000066112641	526528880	/nfs/dbraw/zinc/52/88/80/526528880.db2.gz	PKFQLLIKZZPLEK-UHFFFAOYSA-N	-1	1	287.348	1.182	1	30		CDEFMM
CN(O)C(=O)CC[C@@H](c1ccccc1)[P@](=O)([O-])O	ZINC000095553130	185008075	/nfs/dbraw/zinc/00/80/75/185008075.db2.gz	IVXUMQUJFAYDTH-JTQLQIEISA-N	-1	1	273.225	1.533	1	30		CDEFMM
Cc1ccc([C@H](CCC(=O)N(C)O)[P@](=O)([O-])O)cc1	ZINC000095552898	185008599	/nfs/dbraw/zinc/00/85/99/185008599.db2.gz	YBVPWURHYFIQDS-NSHDSACASA-N	-1	1	287.252	1.842	1	30	in-vitro	CDEFMM
CCOC(=O)C1=C([O-])c2sccc2C(=O)C1=O	ZINC000005807811	170142241	/nfs/dbraw/zinc/14/22/41/170142241.db2.gz	PYQXPAIMSTWCEK-UHFFFAOYSA-N	-1	1	252.247	1.502	1	30		CDEFMM
Cc1cc(=O)[n-]c(SCCCCCC(=O)NO)n1	ZINC000028527251	581092568	/nfs/dbraw/zinc/09/25/68/581092568.db2.gz	JSBDOLNLHFTQBT-UHFFFAOYSA-N	-1	1	271.342	1.236	1	30		CDEFMM
CC([O-])=C1C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C1=O	ZINC000103198259	185815729	/nfs/dbraw/zinc/81/57/29/185815729.db2.gz	BWJKBKKFCSBSQC-QBQSQJOESA-N	-1	1	276.248	1.037	1	30		CDEFMM
O=C(CC[C@H](c1ccc(F)c(F)c1)[P@](=O)([O-])O)NO	ZINC000072114777	176318412	/nfs/dbraw/zinc/31/84/12/176318412.db2.gz	WIEOHPNCBSMHIO-SECBINFHSA-N	-1	1	295.178	1.469	1	30		CDEFMM
CCN(O)C(=O)CC[C@@H](c1ccccc1)[P@](=O)([O-])O	ZINC000072118574	176319035	/nfs/dbraw/zinc/31/90/35/176319035.db2.gz	MSIFZJCAZSYKFQ-NSHDSACASA-N	-1	1	287.252	1.923	1	30		CDEFMM
CCOC(=O)C1=C([O-])c2ccc(C)cc2C(=O)C1=O	ZINC000005807812	170141958	/nfs/dbraw/zinc/14/19/58/170141958.db2.gz	PKRNJGMIJURIOX-UHFFFAOYSA-N	-1	1	260.245	1.749	1	30		CDEFMM
N#Cc1c(C([O-])=Cc2ccc(C#N)cn2)nn2c1CCCC2	ZINC000096911179	185129320	/nfs/dbraw/zinc/12/93/20/185129320.db2.gz	ICFDNQVKSYPQHI-UHFFFAOYSA-N	-1	1	291.314	1.783	1	30		CDEFMM
C[C@@H]1C/C=C\C(=O)c2c(O)cc([O-])cc2CC(=O)O1	ZINC000005763462	170138385	/nfs/dbraw/zinc/13/83/85/170138385.db2.gz	UCKXWYAPJJITRZ-DLRBJTRDSA-N	-1	1	262.261	1.715	1	30		CDEFMM
CCCNC(=O)[N-]S(=O)(=O)c1cccc(Cl)c1	ZINC000040379926	174249780	/nfs/dbraw/zinc/24/97/80/174249780.db2.gz	NNTHZGGPJQONQA-UHFFFAOYSA-N	-1	1	276.745	1.942	1	30		CDEFMM
CCCNC([O-])=NS(=O)(=O)c1cccc(Cl)c1	ZINC000040379926	174249781	/nfs/dbraw/zinc/24/97/81/174249781.db2.gz	NNTHZGGPJQONQA-UHFFFAOYSA-N	-1	1	276.745	1.942	1	30		CDEFMM
CCCCCCCCn1c2[nH]c(=O)[n-]c2c(=O)[nH]c1=O	ZINC000043676617	175088245	/nfs/dbraw/zinc/08/82/45/175088245.db2.gz	DJOYGYVCLSYZIJ-UHFFFAOYSA-N	-1	1	280.328	1.479	1	30		CDEFMM
CC(C)[C@@H]1Cc2c(C#N)c(=N)n(C)c([S-])c2CO1	ZINC000006499146	170207198	/nfs/dbraw/zinc/20/71/98/170207198.db2.gz	JRNAXVFWHUVEKN-NSHDSACASA-N	-1	1	263.366	1.762	1	30		CDEFMM
COc1ccc(C=C2OC(=O)C(C(C)=O)=C2[O-])cc1	ZINC000017105774	170725256	/nfs/dbraw/zinc/72/52/56/170725256.db2.gz	VBASPORYLXJWHP-XFFZJAGNSA-N	-1	1	260.245	1.994	1	30		CDEFMM
CCN(O)C(=O)CO[C@@H](c1ccccc1)[P@](=O)([O-])O	ZINC000095553671	185008082	/nfs/dbraw/zinc/00/80/82/185008082.db2.gz	CFERQQCUDFKFDL-LLVKDONJSA-N	-1	1	289.224	1.117	1	30		CDEFMM
Cc1ccc([C@@H](CCC(=O)N(C)O)[P@](=O)([O-])O)cc1	ZINC000095552897	185008292	/nfs/dbraw/zinc/00/82/92/185008292.db2.gz	YBVPWURHYFIQDS-LLVKDONJSA-N	-1	1	287.252	1.842	1	30		CDEFMM
CC(=O)N(O)CC[C@H](c1ccccc1C)[P@](=O)([O-])O	ZINC000072108990	176317127	/nfs/dbraw/zinc/31/71/27/176317127.db2.gz	VPALEPWTPWJDOV-GFCCVEGCSA-N	-1	1	287.252	1.842	1	30		CDEFMM
Cc1c(O)c(O)c2c(c1O)C([O-])=C(C)C(=O)C2=O	ZINC000014727463	560225220	/nfs/dbraw/zinc/22/52/20/560225220.db2.gz	REESKGYZXCEZKQ-UHFFFAOYSA-N	-1	1	250.206	1.323	1	30	in-vitro	CDEFMM
C=C(C)[C@@H]1Cc2c(cc3oc(CO)cc([O-])c-3c2=O)O1	ZINC000014825525	560226952	/nfs/dbraw/zinc/22/69/52/560226952.db2.gz	MCXUZKYSWNSOMA-NSHDSACASA-N	-1	1	274.272	1.871	1	30	biogenic,in-vitro	CDEFMM
C=C(C)[C@@H]1Cc2c(cc3oc(CO)cc(=O)c3c2[O-])O1	ZINC000014825525	560226953	/nfs/dbraw/zinc/22/69/53/560226953.db2.gz	MCXUZKYSWNSOMA-NSHDSACASA-N	-1	1	274.272	1.871	1	30	biogenic,in-vitro	CDEFMM
C=COC(=O)CC1=C([O-])C(=O)c2ccccc2C1=O	ZINC000103219805	185817016	/nfs/dbraw/zinc/81/70/16/185817016.db2.gz	HOEFSTBTWZJDES-UHFFFAOYSA-N	-1	1	258.229	1.955	1	30		CDEFMM
Cc1[n-]n(C2=NCCS2)c(=O)c1N=Nc1ccccc1	ZINC000100584706	278510586	/nfs/dbraw/zinc/51/05/86/278510586.db2.gz	FFISKORZNOUWTB-LFIBNONCSA-N	-1	1	287.348	1.775	3	30		CDEFMM
CC(=O)N(O)C[C@H]1C[C@]1(c1ccccc1)[P@](=O)([O-])O	ZINC000040763472	174397266	/nfs/dbraw/zinc/39/72/66/174397266.db2.gz	DKLANOGEGNSBII-VXGBXAGGSA-N	-1	1	285.236	1.317	1	30		CDEFMM
COc1ccc(C=C2OC(=O)C(C(C)=O)=C2[O-])cc1	ZINC000072139909	176322879	/nfs/dbraw/zinc/32/28/79/176322879.db2.gz	VBASPORYLXJWHP-YRNVUSSQSA-N	-1	1	260.245	1.994	1	30		CDEFMM
C[C@@H](NC1=NC(=O)N(C)C(=O)/C1=N\[O-])c1ccccc1	ZINC000102418835	185776553	/nfs/dbraw/zinc/77/65/53/185776553.db2.gz	PIQPBDQJAIZNDS-GUVSKROPSA-N	-1	1	274.280	1.158	1	30		CDEFMM
COc1cc2c(cc1OC)C([O-])=C([N+](=O)[O-])C(=O)C2=O	ZINC000039215336	174166193	/nfs/dbraw/zinc/16/61/93/174166193.db2.gz	YUSXNPPLWVOLQB-UHFFFAOYSA-N	-1	1	279.204	1.129	1	30		CDEFMM
CC(=O)N(O)C[C@H]1C[C@@]1(c1ccccc1)[P@](=O)([O-])O	ZINC000040763471	174397096	/nfs/dbraw/zinc/39/70/96/174397096.db2.gz	DKLANOGEGNSBII-NEPJUHHUSA-N	-1	1	285.236	1.317	1	30		CDEFMM
O=C1c2cccc3c(N4CCOCC4)ccc(c23)C(=O)N1[O-]	ZINC000084710451	135034289	/nfs/dbraw/zinc/03/42/89/135034289.db2.gz	HXRJLYQLUFXROP-UHFFFAOYSA-N	-1	1	298.298	1.662	1	30		CDEFMM
O=C(C[C@H](O)c1cc(Cl)cc(Cl)c1[O-])NO	ZINC000096931661	185131880	/nfs/dbraw/zinc/13/18/80/185131880.db2.gz	JUEDDYGDNNQQSN-ZETCQYMHSA-N	-1	1	266.080	1.628	1	30		CDEFMM
O=C1C(=O)C([N+](=O)[O-])=C([O-])c2ccc(Br)cc21	ZINC000039215340	174166280	/nfs/dbraw/zinc/16/62/80/174166280.db2.gz	XJGJIFCZOBCTIX-UHFFFAOYSA-N	-1	1	298.048	1.874	1	30		CDEFMM