smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC#CCOc1ccc(S[C@@H](C(=O)N[O-])c2ccc(OC)cc2)cc1	ZINC000013585978	581093773	/nfs/dbraw/zinc/09/37/73/581093773.db2.gz	VEMPUXZNKSUVFD-GOSISDBHSA-N	-1	3	357.431	3.436	1	30		FGEFHM
CCO/C=N/[N-]c1nc(C(F)(F)F)nc2c1cnn2Cc1ccccc1	ZINC000005937320	204230963	/nfs/dbraw/zinc/23/09/63/204230963.db2.gz	YYBAJAGEMJFNSF-KEBDBYFISA-N	-1	3	364.331	3.285	3	30		FGEFHM
CC1(C)c2ccccc2C(=O)C(=C2[N-]S(=O)(=O)c3ccccc3N2)C1=O	ZINC000038331037	205039618	/nfs/dbraw/zinc/03/96/18/205039618.db2.gz	YQKCBBAKLRUUAI-UHFFFAOYSA-N	-1	3	368.414	3.029	1	30		FGEFHM
CC1(C)c2ccccc2C(=O)C(C2=NS(=O)(=O)c3ccccc3[N-]2)C1=O	ZINC000038331037	205039620	/nfs/dbraw/zinc/03/96/20/205039620.db2.gz	YQKCBBAKLRUUAI-UHFFFAOYSA-N	-1	3	368.414	3.029	1	30		FGEFHM
CCN(CC)c1ccc(/C=N/NC(=S)NCc2ccccc2)c([O-])c1	ZINC000008687882	520882765	/nfs/dbraw/zinc/88/27/65/520882765.db2.gz	XYPSMTZLBJAMNC-KGENOOAVSA-N	-1	3	356.495	3.237	1	30		FGEFHM
O=C(NCC1CCC(C(=O)N[O-])CC1)c1ccc(-c2ccccc2)cc1	ZINC000013441424	581102071	/nfs/dbraw/zinc/10/20/71/581102071.db2.gz	HXPGPPGNBZMXGM-UHFFFAOYSA-N	-1	3	352.434	3.395	1	30		FGEFHM
O=C(C=C1c2ccccc2-c2ccccc21)NCCCCCC(=O)N[O-]	ZINC000003817863	581101784	/nfs/dbraw/zinc/10/17/84/581101784.db2.gz	UYZBNNODRNHVBB-UHFFFAOYSA-N	-1	3	350.418	3.281	1	30		FGEFHM
COc1cc([O-])c2c(c1C(=O)/C=C\c1ccc(O)cc1)O[C@@H](C(C)(C)O)C2	ZINC000095919428	291070827	/nfs/dbraw/zinc/07/08/27/291070827.db2.gz	PUJSPQKGZNTZCR-OTIVFRFGSA-N	-1	3	370.401	3.077	1	30	biogenic,in-vitro	FGEFHM
CCCCCCCOC(=O)c1ccc(C[NH2+]CCCP(=O)([O-])[O-])cc1	ZINC000036178206	208148595	/nfs/dbraw/zinc/14/85/95/208148595.db2.gz	POPQMXAKAVJFNJ-UHFFFAOYSA-N	-1	3	371.414	3.471	1	30		FGEFHM
COc1cc2oc(C)cc(=O)c2c([O-])c1C[C@@H](C)C1=CC(=O)C[C@H](C)O1	ZINC000013385313	291072032	/nfs/dbraw/zinc/07/20/32/291072032.db2.gz	GFQUJIAHKWWWGM-MNOVXSKESA-N	-1	3	358.390	3.256	1	30	biogenic,in-vitro	FGEFHM
CC#CCOc1ccc(S[C@H](C(=O)N[O-])c2ccc(OC)cc2)cc1	ZINC000013585980	581093845	/nfs/dbraw/zinc/09/38/45/581093845.db2.gz	VEMPUXZNKSUVFD-SFHVURJKSA-N	-1	3	357.431	3.436	1	30		FGEFHM
COc1cc(-c2ncnn2-c2sc3c(c2C#N)CCCC3)ccc1[O-]	ZINC000000757981	210268659	/nfs/dbraw/zinc/26/86/59/210268659.db2.gz	RYXHOCTUUSOOOE-UHFFFAOYSA-N	-1	3	352.419	3.460	1	30		FGEFHM
COc1ccc2c(c1)N(CCCCCC(=O)N[O-])C(=O)c1ccccc1N2	ZINC000066114211	221242035	/nfs/dbraw/zinc/24/20/35/221242035.db2.gz	UJAZVKGICDEVDB-UHFFFAOYSA-N	-1	3	369.421	3.465	1	30		FGEFHM
O=C(N[O-])[C@H]1CCC[C@@H]1C(=O)Nc1ccc(OCc2ccccc2)cc1	ZINC000013587702	211040943	/nfs/dbraw/zinc/04/09/43/211040943.db2.gz	ZISSKBQNAGMCRC-ROUUACIJSA-N	-1	3	354.406	3.126	1	30		FGEFHM
Cc1nc2ncn(N=Cc3ccccc3[O-])c(N)c-2c1Cc1ccccc1	ZINC000102967931	222317337	/nfs/dbraw/zinc/31/73/37/222317337.db2.gz	GZJAVWFEVFZJAW-DQTGVPGDSA-N	-1	3	357.417	3.331	1	30		FGEFHM
N#Cc1ccc(CC(=O)C2c3cccc([O-])c3C(=O)c3c(O)cccc32)cc1	ZINC000013862148	211063917	/nfs/dbraw/zinc/06/39/17/211063917.db2.gz	YZUFSHSPWATWSG-UHFFFAOYSA-N	-1	3	369.376	3.458	1	30		FGEFHM
COc1ccc(S(=O)(=O)[C@H](CC(=O)N[O-])C[C@@H](C)CC(C)(C)C)cc1	ZINC000029397811	211511509	/nfs/dbraw/zinc/51/15/09/211511509.db2.gz	ZLXAYIGZHIXCJX-CJNGLKHVSA-N	-1	3	371.499	3.195	1	30		FGEFHM
CN1c2ccccc2C(=O)N(CCCCCC(=O)N[O-])c2ccccc21	ZINC000066114461	221241378	/nfs/dbraw/zinc/24/13/78/221241378.db2.gz	BDAQQEVJQRRJBK-UHFFFAOYSA-N	-1	3	353.422	3.481	1	30		FGEFHM
O=C(NC1(C(=O)N[O-])CCCCC1)c1ccc(C#Cc2ccccc2)cc1	ZINC000096909803	222137613	/nfs/dbraw/zinc/13/76/13/222137613.db2.gz	MLJGNYSSXMCOHV-UHFFFAOYSA-N	-1	3	362.429	3.025	1	30		FGEFHM
O=C(CCCCC[C@@H]1OCCCCCOc2ccccc2NC1=O)N[O-]	ZINC000066263908	221243554	/nfs/dbraw/zinc/24/35/54/221243554.db2.gz	LOHSCPHJUJZDDV-KRWDZBQOSA-N	-1	3	364.442	3.029	1	30		FGEFHM
Cc1nc2c(c(C#N)nn2-c2c(Cl)cc(Cl)cc2Cl)c(=O)[n-]1	ZINC000013585090	220077696	/nfs/dbraw/zinc/07/76/96/220077696.db2.gz	LVJCURJLELUKFH-UHFFFAOYSA-N	-1	3	354.584	3.249	1	30		FGEFHM
N#Cc1cccc(-c2cc(-c3cccc(C#N)c3)c(=O)c(O)c([O-])c2O)c1	ZINC000013775901	220093972	/nfs/dbraw/zinc/09/39/72/220093972.db2.gz	XGULXRLVDYUYGZ-UHFFFAOYSA-N	-1	3	356.337	3.241	1	30		FGEFHM
N#Cc1cccc(-c2cc(-c3cccc(C#N)c3)c(O)c(=O)c(O)c2[O-])c1	ZINC000013775901	220093975	/nfs/dbraw/zinc/09/39/75/220093975.db2.gz	XGULXRLVDYUYGZ-UHFFFAOYSA-N	-1	3	356.337	3.241	1	30		FGEFHM
N#Cc1cccc(-c2cc(-c3cccc(C#N)c3)c(O)c(=O)c([O-])c2O)c1	ZINC000013775901	220093976	/nfs/dbraw/zinc/09/39/76/220093976.db2.gz	XGULXRLVDYUYGZ-UHFFFAOYSA-N	-1	3	356.337	3.241	1	30		FGEFHM
O=C(N[O-])[C@H](NCc1cccc(C(F)(F)F)c1)c1ccc(F)c(F)c1	ZINC000028765859	581096427	/nfs/dbraw/zinc/09/64/27/581096427.db2.gz	FITUVVFFBFMCGF-CQSZACIVSA-N	-1	3	360.282	3.320	1	30		FGEFHM
CCCCCCCCc1ccc(CC[C@@H]([NH3+])[C@@H](O)CP(=O)([O-])[O-])cc1	ZINC000036178119	205006805	/nfs/dbraw/zinc/00/68/05/205006805.db2.gz	BGPIKLDZOZBUEW-MOPGFXCFSA-N	-1	3	371.458	3.388	1	30		FGEFHM
CCOc1cc(F)ccc1Cn1ccc2c1cnc1c2CCN([O-])C1=O	ZINC000169327002	206251075	/nfs/dbraw/zinc/25/10/75/206251075.db2.gz	FPCUPTGPDDAOJM-UHFFFAOYSA-N	-1	3	355.369	3.010	1	30		FGEFHM
O=C1Nc2ccccc2/C1=C1/Nc2ccc(Br)cc2/C1=N\[O-]	ZINC000064658244	205301155	/nfs/dbraw/zinc/30/11/55/205301155.db2.gz	ZHZWTLVQWFOBTR-WAVHTBQISA-N	-1	3	356.179	3.416	1	30		FGEFHM
CCCCCCCO[C@@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[n-]c1=O	ZINC000043589927	205104107	/nfs/dbraw/zinc/10/41/07/205104107.db2.gz	CKLWFVCQFNUUSP-INIZCTEOSA-N	-1	3	361.398	3.048	1	30		FGEFHM
O=C(N[O-])[C@@H](NCc1cccc(C(F)(F)F)c1)c1ccc(F)c(F)c1	ZINC000028765857	581096394	/nfs/dbraw/zinc/09/63/94/581096394.db2.gz	FITUVVFFBFMCGF-AWEZNQCLSA-N	-1	3	360.282	3.320	1	30		FGEFHM
CCCC[C@H](CC(=O)N[O-])C(=O)N[C@@H](c1nc2ccccc2[nH]1)C(C)C	ZINC000040939853	208276061	/nfs/dbraw/zinc/27/60/61/208276061.db2.gz	FTMKTNHRDXJCLC-CXAGYDPISA-N	-1	3	360.458	3.078	1	30		FGEFHM
CCCCCCCCc1ccc(CC[C@H]([NH3+])[C@H](O)CP(=O)([O-])[O-])cc1	ZINC000036178110	208150157	/nfs/dbraw/zinc/15/01/57/208150157.db2.gz	BGPIKLDZOZBUEW-RBUKOAKNSA-N	-1	3	371.458	3.388	1	30		FGEFHM
Cc1ccc2oc(=O)c(C[C@H](CCc3ccc(O)cc3)C(=O)N[O-])cc2c1	ZINC000034851466	208111022	/nfs/dbraw/zinc/11/10/22/208111022.db2.gz	OKJLVTXXSSQVIG-HNNXBMFYSA-N	-1	3	367.401	3.104	1	30		FGEFHM
CC(C)C[C@H](C(=O)N[O-])C(=O)N(CCc1ccccc1)Cc1ccccc1	ZINC000035269775	208121296	/nfs/dbraw/zinc/12/12/96/208121296.db2.gz	SUDBCIAYNSZCMG-HXUWFJFHSA-N	-1	3	368.477	3.426	1	30		FGEFHM
CCCCCCCCS(=O)(=O)[C@@](C)(Cc1ccccc1)C(=O)N[O-]	ZINC000034801922	208112321	/nfs/dbraw/zinc/11/23/21/208112321.db2.gz	UZMHOPNYRMEVNJ-SFHVURJKSA-N	-1	3	355.500	3.269	1	30		FGEFHM
CC[C@H](C)C(=O)O[C@@H](C=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000033832574	291068641	/nfs/dbraw/zinc/06/86/41/291068641.db2.gz	XTGDSJYAIZDVKJ-ZBEGNZNMSA-N	-1	3	358.390	3.327	1	30	biogenic,in-vitro	FGEFHM
CC[C@H](C)C(=O)O[C@@H](C=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000033832574	291068644	/nfs/dbraw/zinc/06/86/44/291068644.db2.gz	XTGDSJYAIZDVKJ-ZBEGNZNMSA-N	-1	3	358.390	3.327	1	30	biogenic,in-vitro	FGEFHM
COc1cc2oc(C)cc(=O)c2c([O-])c1C[C@H](C)C1=CC(=O)C[C@H](C)O1	ZINC000013385314	291072020	/nfs/dbraw/zinc/07/20/20/291072020.db2.gz	GFQUJIAHKWWWGM-QWRGUYRKSA-N	-1	3	358.390	3.256	1	30	biogenic,in-vitro	FGEFHM
CCCC[C@H](CC(=O)N[O-])C(=O)N[C@H](c1nc2ccccc2[nH]1)C(C)C	ZINC000040939857	208275789	/nfs/dbraw/zinc/27/57/89/208275789.db2.gz	FTMKTNHRDXJCLC-DYVFJYSZSA-N	-1	3	360.458	3.078	1	30		FGEFHM
CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(/C=C/C(=O)NO)cc2)cc1	ZINC000013493378	211036509	/nfs/dbraw/zinc/03/65/09/211036509.db2.gz	XXQMHYGLGPUUDQ-AWNIVKPZSA-N	-1	3	374.462	3.304	1	30		FGEFHM
CN(C)C(=O)c1oc2cnccc2c1Nc1ccc2c(c1)CC/C2=N\[O-]	ZINC000066111941	221241921	/nfs/dbraw/zinc/24/19/21/221241921.db2.gz	PYOAVEUCOHLARR-PXLXIMEGSA-N	-1	3	350.378	3.398	1	30		FGEFHM
CCCCCCCO[C@H](c1ccc([N+](=O)[O-])cc1)c1c[nH]c(=O)[n-]c1=O	ZINC000043589928	211793571	/nfs/dbraw/zinc/79/35/71/211793571.db2.gz	CKLWFVCQFNUUSP-MRXNPFEDSA-N	-1	3	361.398	3.048	1	30		FGEFHM
C[C@](O)(C(=O)Nc1ccc(/C(=N\[O-])c2ccccc2)cc1)C(F)(F)F	ZINC000027851043	211472737	/nfs/dbraw/zinc/47/27/37/211472737.db2.gz	AKGFRDSBOYVRFR-VOMLJKFNSA-N	-1	3	352.312	3.165	1	30		FGEFHM
COc1ccc(C2(C#N)CCN([C@@H](C)C(=O)[O-])CC2)cc1OC1CCCC1	ZINC000013588512	211040691	/nfs/dbraw/zinc/04/06/91/211040691.db2.gz	NNBXOLZFXXYXCR-HNNXBMFYSA-N	-1	3	372.465	3.347	1	30		FGEFHM
CCOC(=O)C(=N[N-]c1ncnc2ccccc21)c1ccc(OC)cc1	ZINC000012472282	520396506	/nfs/dbraw/zinc/39/65/06/520396506.db2.gz	XQDSYNMIJYDVKM-OQKWZONESA-N	-1	3	350.378	3.018	1	30		FGEFHM
O=C(N[C@@H](C(=O)N[O-])c1ccccc1)c1ccc(C#Cc2ccccc2)cc1	ZINC000096909796	222137765	/nfs/dbraw/zinc/13/77/65/222137765.db2.gz	KHJVWCHVQMYPRJ-OAQYLSRUSA-N	-1	3	370.408	3.063	1	30		FGEFHM
O=C(Cc1ccc(-c2csc(NC(=O)Cc3ccccc3)n2)s1)N[O-]	ZINC000014001915	581101788	/nfs/dbraw/zinc/10/17/88/581101788.db2.gz	HUJWYILIOQITFG-UHFFFAOYSA-N	-1	3	373.459	3.101	1	30		FGEFHM
O=C1C=C(N2CCN(c3ccccc3Cl)CC2)C(=O)c2c([O-])cccc21	ZINC000071294239	136138941	/nfs/dbraw/zinc/13/89/41/136138941.db2.gz	BZJNLXRJOFDHAW-UHFFFAOYSA-N	-1	3	368.820	3.131	1	30		FGEFHM
O=C(CCCCC[C@H]1OCCCCCOc2ccccc2NC1=O)N[O-]	ZINC000066263911	221244204	/nfs/dbraw/zinc/24/42/04/221244204.db2.gz	LOHSCPHJUJZDDV-QGZVFWFLSA-N	-1	3	364.442	3.029	1	30		FGEFHM
CCOC(=O)C(=N[N-]c1ncnc2ccccc21)c1ccc(OC)cc1	ZINC000009960958	263363086	/nfs/dbraw/zinc/36/30/86/263363086.db2.gz	XQDSYNMIJYDVKM-XLNRJJMWSA-N	-1	3	350.378	3.018	3	30		FGEFHM
O=C(N[O-])[C@H]1[C@H](c2cn3cc(C(F)(F)F)nc3s2)[C@H]1c1ccccc1	ZINC000103251587	222329726	/nfs/dbraw/zinc/32/97/26/222329726.db2.gz	ZPBZEZOXHIVEAF-JHJVBQTASA-N	-1	3	367.352	3.417	1	30		FGEFHM
CC(C)c1cc2c3c(c1[O-])OC(=O)C[C@@]3(C)C1=C(OC(=O)C1(C)C)C2=O	ZINC000014683922	291067474	/nfs/dbraw/zinc/06/74/74/291067474.db2.gz	SLNRYWAUSKGTMP-HXUWFJFHSA-N	-1	3	356.374	3.116	1	30	biogenic,in-vitro	FGEFHM
CCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc([O-])c2C1=O	ZINC000013328095	220063896	/nfs/dbraw/zinc/06/38/96/220063896.db2.gz	FMXUZLUFNDEQPM-MRXNPFEDSA-N	-1	3	358.390	3.471	1	30		FGEFHM
CCCC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c([O-])ccc(O)c2C1=O	ZINC000013328095	220063901	/nfs/dbraw/zinc/06/39/01/220063901.db2.gz	FMXUZLUFNDEQPM-MRXNPFEDSA-N	-1	3	358.390	3.471	1	30		FGEFHM
Cc1cccc(/C=N/N=C2\SC(CC(=O)[O-])C(=O)N2c2ccccc2)c1	ZINC000029038235	220591195	/nfs/dbraw/zinc/59/11/95/220591195.db2.gz	FJVNAGOIJAPIMT-SSINPHCUSA-N	-1	3	367.430	3.308	1	30		FGEFHM
O=C([O-])CC1S/C(=N\N=C\c2ccc(F)cc2)N(c2ccccc2)C1=O	ZINC000029038242	220591800	/nfs/dbraw/zinc/59/18/00/220591800.db2.gz	TWRNRSKIISHTFB-IIAOBIFASA-N	-1	3	371.393	3.139	1	30		FGEFHM