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(N[C@H]1[C@H](n2cc(F)c(=O)[n-]c2=O)O[C@H](CO)[C@@H](O)[C@H]1O)OCc1ccccc1	ZINC000001620149	562923258	/nfs/dbraw/zinc/92/32/58/562923258.db2.gz	NACMHNJXBLLZCA-AQDIXCGQSA-N	-1	3	425.369	-1.418	1	0		IAAFHM
Cc1cn([C@@H]2C[C@H](n3cc(Cn4cc(F)c(=O)[n-]c4=O)nn3)[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000005847345	562945136	/nfs/dbraw/zinc/94/51/36/562945136.db2.gz	VDSDTQDTHYFABG-AVGNSLFASA-N	-1	3	435.372	-2.005	1	0		IAAFHM
Cc1cn([C@@H]2C[C@@H](n3cc(Cn4cc(F)c(=O)[n-]c4=O)nn3)[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000005847363	562945146	/nfs/dbraw/zinc/94/51/46/562945146.db2.gz	VDSDTQDTHYFABG-AGIUHOORSA-N	-1	3	435.372	-2.005	1	0		IAAFHM
C[C@H](O)CC(=O)CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c([O-])c4c(cc3[C@H]21)OCO4	ZINC000006010376	562945805	/nfs/dbraw/zinc/94/58/05/562945805.db2.gz	CPPFQIHMVZYHBP-DWZJLIQVSA-N	-1	3	425.390	-1.862	1	0		IAAFHM
C[C@@H](O)CC(=O)CO[C@H]1[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2NC(=O)c3c([O-])c4c(cc3[C@H]21)OCO4	ZINC000006010377	562945813	/nfs/dbraw/zinc/94/58/13/562945813.db2.gz	CPPFQIHMVZYHBP-ZIANGLMCSA-N	-1	3	425.390	-1.862	1	0		IAAFHM
O=C(CC(=O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OCc1ccc([O-])cn1	ZINC000013489780	562989948	/nfs/dbraw/zinc/98/99/48/562989948.db2.gz	FEWYXDGLUZHHPM-GAEVZRCVSA-N	-1	3	437.361	-2.067	1	0		IAAFHM
CCCCCC[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000027730411	563046100	/nfs/dbraw/zinc/04/61/00/563046100.db2.gz	FGMXJVCMMKCMCM-AKOPYOBCSA-N	-1	3	428.442	-1.977	1	0		IAAFHM
CCCCCC[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000027730433	563046136	/nfs/dbraw/zinc/04/61/36/563046136.db2.gz	FGMXJVCMMKCMCM-YEMFLYHFSA-N	-1	3	428.442	-1.977	1	0		IAAFHM
CCCCCC[C@@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000027730440	563046042	/nfs/dbraw/zinc/04/60/42/563046042.db2.gz	FGMXJVCMMKCMCM-CCJJNPGMSA-N	-1	3	428.442	-1.977	1	0		IAAFHM
CCCCCC[C@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000027730447	563046077	/nfs/dbraw/zinc/04/60/77/563046077.db2.gz	FGMXJVCMMKCMCM-QBATZNQVSA-N	-1	3	428.442	-1.977	1	0		IAAFHM
CCCc1c(=O)[n-]c(=O)[nH]c1C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(N)=O	ZINC000028769872	563064342	/nfs/dbraw/zinc/06/43/42/563064342.db2.gz	IBTVPCILLPNESF-QWHCGFSZSA-N	-1	3	431.453	-1.444	1	0		IAAFHM
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNC(=O)NC(=O)c2ccccc2[O-])[C@@H](O)[C@H]1O	ZINC000028866076	563067209	/nfs/dbraw/zinc/06/72/09/563067209.db2.gz	HNQSCVPQTCIJPO-CNEMSGBDSA-N	-1	3	429.393	-1.127	1	0		IAAFHM
COc1cc([O-])cc(C)c1C(=O)O[C@@H]1[C@@H](CO)O[C@@H](Cn2ccc(=O)n(C)c2=O)[C@@H]1O	ZINC000028973408	563071344	/nfs/dbraw/zinc/07/13/44/563071344.db2.gz	IAHFFWKXSSSGJH-IHETXDGRSA-N	-1	3	436.417	-1.084	1	0		IAAFHM
CCCC1=C([O-])N(CS(=O)(=O)[N-][C@@H](CCCC[NH3+])C(=O)OC)S(=O)(=O)N1C	ZINC000029132980	563075822	/nfs/dbraw/zinc/07/58/22/563075822.db2.gz	JRCRVPTVKRIFMH-RYUDHWBXSA-N	-1	3	428.533	-1.279	1	0		IAAFHM
CCCC1=C([O-])N(CS(=O)(=O)[N-][C@@H](CCCC[NH3+])C(=O)OC)S(=O)(=O)N1C	ZINC000029132982	563075828	/nfs/dbraw/zinc/07/58/28/563075828.db2.gz	JRCRVPTVKRIFMH-NWDGAFQWSA-N	-1	3	428.533	-1.279	1	0		IAAFHM
CC(=O)NCCSC[S@@](=O)C[C@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O	ZINC000029569933	563082967	/nfs/dbraw/zinc/08/29/67/563082967.db2.gz	NOOIGJBGHZXDEC-IPJLUJQBSA-N	-1	3	432.524	-1.563	1	0		IAAFHM
CC(=O)NCCSC[S@](=O)C[C@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[n-]c1=O	ZINC000029569936	563082961	/nfs/dbraw/zinc/08/29/61/563082961.db2.gz	NOOIGJBGHZXDEC-GFMKHMIJSA-N	-1	3	432.524	-1.563	1	0		IAAFHM
Cc1cn([C@@H]2C[C@@H](n3cc(Cn4cc(F)c(=O)[n-]c4=O)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000031895674	563083713	/nfs/dbraw/zinc/08/37/13/563083713.db2.gz	VDSDTQDTHYFABG-UPJWGTAASA-N	-1	3	435.372	-2.005	1	0		IAAFHM
Cc1cn([C@@H]2C[C@H](n3cc(Cn4cc(F)c(=O)[n-]c4=O)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000031895684	563083689	/nfs/dbraw/zinc/08/36/89/563083689.db2.gz	VDSDTQDTHYFABG-XQQFMLRXSA-N	-1	3	435.372	-2.005	1	0		IAAFHM
N[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000032010886	563083937	/nfs/dbraw/zinc/08/39/37/563083937.db2.gz	FWULGZCNSAPFQW-PGOZBHMXSA-N	-1	3	448.432	-2.315	1	0		IAAFHM
NC(=O)NCCC[C@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000032010909	563083940	/nfs/dbraw/zinc/08/39/40/563083940.db2.gz	CBYNLXDCLVCZJB-LKSFVTHDSA-N	-1	3	444.401	-4.499	1	0		IAAFHM
CO[C@@H]1O[C@H](C(=O)[O-])[C@H](O[C@@H]2O[C@H](C)[C@H](N)[C@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H]1NC(C)=O	ZINC000040441922	563103726	/nfs/dbraw/zinc/10/37/26/563103726.db2.gz	RXHBPSWHHIMWKQ-FMLKEHDDSA-N	-1	3	435.430	-3.369	1	0		IAAFHM
CO[C@@H]1O[C@H](C(=O)[O-])[C@H](O[C@@H]2O[C@H](C)[C@H](N)[C@@H](O)[C@@H]2NC(C)=O)[C@H](O)[C@@H]1NC(C)=O	ZINC000040441924	563103661	/nfs/dbraw/zinc/10/36/61/563103661.db2.gz	RXHBPSWHHIMWKQ-WPBLGXOJSA-N	-1	3	435.430	-3.369	1	0		IAAFHM
N[C@H](CCc1ccccc1)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048998064	563135006	/nfs/dbraw/zinc/13/50/06/563135006.db2.gz	FWULGZCNSAPFQW-DCLRVXEGSA-N	-1	3	448.432	-2.315	1	0		IAAFHM
N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048998065	563135004	/nfs/dbraw/zinc/13/50/04/563135004.db2.gz	FWULGZCNSAPFQW-LOPXENSVSA-N	-1	3	448.432	-2.315	1	0		IAAFHM
N[C@H](CCc1ccccc1)C(=O)N[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048998066	563135010	/nfs/dbraw/zinc/13/50/10/563135010.db2.gz	FWULGZCNSAPFQW-NLZSKPDUSA-N	-1	3	448.432	-2.315	1	0		IAAFHM
O=C(CC(=O)OC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)OCc1ccc([O-])cn1	ZINC000048998955	563135087	/nfs/dbraw/zinc/13/50/87/563135087.db2.gz	FEWYXDGLUZHHPM-AHBIMHKDSA-N	-1	3	437.361	-2.067	1	0		IAAFHM
NC(=O)NCCC[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048999631	563135186	/nfs/dbraw/zinc/13/51/86/563135186.db2.gz	CBYNLXDCLVCZJB-VKNPKHSOSA-N	-1	3	444.401	-4.499	1	0		IAAFHM
NC(=O)NCCC[C@@H](N)C(=O)N[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048999635	563135188	/nfs/dbraw/zinc/13/51/88/563135188.db2.gz	CBYNLXDCLVCZJB-UCXBFWQKSA-N	-1	3	444.401	-4.499	1	0		IAAFHM
NS(=O)(=O)c1ccc(CC[N-]S(=O)(=O)[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000049066679	563137171	/nfs/dbraw/zinc/13/71/71/563137171.db2.gz	ZXAONDRXXSHKIC-RGDJUOJXSA-N	-1	3	426.469	-3.404	1	0		IAAFHM
NS(=O)(=O)c1ccc(CC[N-]S(=O)(=O)[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1	ZINC000049066820	563137298	/nfs/dbraw/zinc/13/72/98/563137298.db2.gz	ZXAONDRXXSHKIC-HTOAHKCRSA-N	-1	3	426.469	-3.404	1	0		IAAFHM
CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCOCN)C(=O)NCC(=O)[O-]	ZINC000066075772	563157521	/nfs/dbraw/zinc/15/75/21/563157521.db2.gz	RFZBRXGQXZMJIP-KKUMJFAQSA-N	-1	3	431.534	-1.101	1	0		IAAFHM
CC(=O)OC[C@H]1O[C@@H]([N-]S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000072142275	563164689	/nfs/dbraw/zinc/16/46/89/563164689.db2.gz	XKXQWYYDHMYBIX-MBJXGIAVSA-N	-1	3	426.400	-2.137	1	0		IAAFHM
CC(=O)OC[C@H]1O[C@@H]([N-]S(N)(=O)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000072178218	563166192	/nfs/dbraw/zinc/16/61/92/563166192.db2.gz	XKXQWYYDHMYBIX-RKQHYHRCSA-N	-1	3	426.400	-2.137	1	0		IAAFHM
CC(=O)OC[C@H]1O[C@@H]([N-]S(N)(=O)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000072178219	563166199	/nfs/dbraw/zinc/16/61/99/563166199.db2.gz	XKXQWYYDHMYBIX-PEBLQZBPSA-N	-1	3	426.400	-2.137	1	0		IAAFHM
CN(CC(=O)[O-])C(=O)[C@@H](N)CCC(=O)OCCOCn1cnc2c1nc(N)[nH]c2=O	ZINC000072178987	563166366	/nfs/dbraw/zinc/16/63/66/563166366.db2.gz	WWWIPRXKEMOAPE-VIFPVBQESA-N	-1	3	425.402	-2.130	1	0		IAAFHM
O=C(OC[C@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1OC(=O)[C@@H]1CCCN1)[C@@H]1CCCN1	ZINC000072179567	563166576	/nfs/dbraw/zinc/16/65/76/563166576.db2.gz	WASQJNJVOQBCCU-BTFPBAQTSA-N	-1	3	440.428	-1.078	1	0		IAAFHM
CC(C)[C@H](N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)[O-]	ZINC000095562489	563182651	/nfs/dbraw/zinc/18/26/51/563182651.db2.gz	ZJFRJSUJGGIMSD-YEWWUXTCSA-N	-1	3	449.508	-1.481	1	0		IAAFHM