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]([N-]C(=O)C(F)(F)F)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000001642794	209335137	/nfs/dbraw/zinc/33/51/37/209335137.db2.gz	XCSNMNASSJFQBX-NXEZZACHSA-N	-3	0	392.286	0.026	1	0		GCAFRL
C[C@@H](C(=O)N1CCC[C@H]1C(=O)[O-])S(=O)(=O)[C@H](CCc1ccccc1)C(=O)[O-]	ZINC000073240445	222268662	/nfs/dbraw/zinc/26/86/62/222268662.db2.gz	JPBUOUZINFCNPT-AEGPPILISA-N	-2	0	397.449	0.951	1	0		GCAFRL
Cc1ccc(-c2cn([C@@H]3C[C@H](O)[C@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)cc1	ZINC000036238105	581092943	/nfs/dbraw/zinc/09/29/43/581092943.db2.gz	VXEMJHOYOBDZHI-IHRRRGAJSA-N	-2	0	398.308	0.270	1	0		GCAFRL
Cc1ccc(-c2cn([C@@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)cc1	ZINC000169713195	581093025	/nfs/dbraw/zinc/09/30/25/581093025.db2.gz	VXEMJHOYOBDZHI-MJBXVCDLSA-N	-2	0	398.308	0.270	1	0		GCAFRL
Cc1ccc(-c2cn([C@H]3C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)cc1	ZINC000169713194	581093187	/nfs/dbraw/zinc/09/31/87/581093187.db2.gz	VXEMJHOYOBDZHI-MGPQQGTHSA-N	-2	0	398.308	0.270	1	0		GCAFRL
Nc1nc2c(ncn2CCCCC[P@](=O)([O-])C[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000001533468	581100108	/nfs/dbraw/zinc/10/01/08/581100108.db2.gz	IANVADXKYSDKCZ-UHFFFAOYSA-N	-2	0	379.250	0.278	1	0		GCAFRL
O=C([O-])C[C@H]([N-]C(=O)C(F)(F)F)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000001642796	209335871	/nfs/dbraw/zinc/33/58/71/209335871.db2.gz	XCSNMNASSJFQBX-VHSXEESVSA-N	-3	0	392.286	0.026	1	0		GCAFRL
N=C1NC(=O)/C(=C/c2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)S1	ZINC000072181314	205317037	/nfs/dbraw/zinc/31/70/37/205317037.db2.gz	WHJALQSMNYZWCB-PAKSIRSJSA-N	-2	0	377.378	0.873	1	0		GCAFRL
Nc1ncnc2c1ncn2[C@H]1CC[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000013523987	560218605	/nfs/dbraw/zinc/21/86/05/560218605.db2.gz	QYFSANXOEHYVFG-NKWVEPMBSA-N	-3	0	395.205	0.312	1	0	in-vitro	GCAFRL
Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)cc1	ZINC000036238107	581093018	/nfs/dbraw/zinc/09/30/18/581093018.db2.gz	VXEMJHOYOBDZHI-MELADBBJSA-N	-2	0	398.308	0.270	1	0		GCAFRL
Cc1ccc(-c2cn([C@H]3C[C@H](O)[C@@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)cc1	ZINC000169320204	581093171	/nfs/dbraw/zinc/09/31/71/581093171.db2.gz	VXEMJHOYOBDZHI-BFHYXJOUSA-N	-2	0	398.308	0.270	1	0		GCAFRL
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1-c1cccs1	ZINC000013538470	210065539	/nfs/dbraw/zinc/06/55/39/210065539.db2.gz	GZYRNUNJQPETEJ-IQJOONFLSA-N	-2	0	390.310	0.023	1	0		GCAFRL
NC(=O)c1ccc(C[C@H](C(=O)[O-])N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)cc1	ZINC000013816009	210092412	/nfs/dbraw/zinc/09/24/12/210092412.db2.gz	RJBSTXFVZFQOGX-CQSZACIVSA-N	-2	0	382.328	0.776	1	0		GCAFRL
Cc1ccc(-c2cn([C@@H]3C[C@@H](O)[C@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)cc1	ZINC000036238109	581093077	/nfs/dbraw/zinc/09/30/77/581093077.db2.gz	VXEMJHOYOBDZHI-RDBSUJKOSA-N	-2	0	398.308	0.270	1	0		GCAFRL
O=c1[nH]cnc2c1ncn2C[C@H]1COCC[C@H]1CC(F)(F)P(=O)([O-])[O-]	ZINC000095575573	211278186	/nfs/dbraw/zinc/27/81/86/211278186.db2.gz	JNIMYYSKDBUOIP-IUCAKERBSA-N	-2	0	378.272	0.933	1	0		GCAFRL
Cc1ccc(-c2cn([C@@H]3C[C@@H](O)[C@@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)cc1	ZINC000169713193	581093133	/nfs/dbraw/zinc/09/31/33/581093133.db2.gz	VXEMJHOYOBDZHI-MCIONIFRSA-N	-2	0	398.308	0.270	1	0		GCAFRL
CC(=O)N/C=C\SC1=C(C(=O)[O-])N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)[O-])[C@H]2C1	ZINC000003913972	209189461	/nfs/dbraw/zinc/18/94/61/209189461.db2.gz	FQQFFZPBGYGDSX-QITGNSRMSA-N	-2	0	392.411	0.062	1	0		GCAFRL
Cc1cn([C@H]2C[C@@H](SCC(=O)[O-])[C@@H](CSCC(=O)[O-])O2)c(=O)[nH]c1=O	ZINC000096282333	211330102	/nfs/dbraw/zinc/33/01/02/211330102.db2.gz	SWDISIJKHWWPKD-OPRDCNLKSA-N	-2	0	390.439	0.137	1	0		GCAFRL
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC(=O)C(=O)[O-])C(=O)[O-]	ZINC000028016762	210520690	/nfs/dbraw/zinc/52/06/90/210520690.db2.gz	NRDYYHPPTIOVET-KBPBESRZSA-N	-2	0	378.381	0.127	1	0		GCAFRL
CC(=O)N/C=C\SC1=C(C(=O)[O-])N2C(=O)[C@@H]([C@@H](C)OS(=O)(=O)[O-])[C@H]2C1	ZINC000026651306	210502673	/nfs/dbraw/zinc/50/26/73/210502673.db2.gz	FQQFFZPBGYGDSX-NEMJYBQNSA-N	-2	0	392.411	0.062	1	0		GCAFRL
NC(=O)c1ccccc1C[C@H](C(=O)[O-])N1C(=O)c2ccc(C(=O)[O-])cc2C1=O	ZINC000013816002	210092293	/nfs/dbraw/zinc/09/22/93/210092293.db2.gz	VVVILRIXAJWCIR-CQSZACIVSA-N	-2	0	382.328	0.776	1	0		GCAFRL
CNc1nc(Cl)nc2c1ncn2C[C@@H](COC(C)=O)COP(=O)([O-])[O-]	ZINC000013864021	210095157	/nfs/dbraw/zinc/09/51/57/210095157.db2.gz	GRNDXUPUOYPZJB-QMMMGPOBSA-N	-2	0	393.724	0.810	1	0		GCAFRL
Nc1nc2c(ncn2CCCCCC[P@](=O)([O-])C[P@@](=O)([O-])O)c(=O)[nH]1	ZINC000001533470	206385943	/nfs/dbraw/zinc/38/59/43/206385943.db2.gz	RRFKVYQFHHGRKK-UHFFFAOYSA-N	-2	0	393.277	0.668	1	0		GCAFRL
O=C([O-])/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1	ZINC000027997300	221664806	/nfs/dbraw/zinc/66/48/06/221664806.db2.gz	WUOLCIXFXFHVHG-DJCQWRMKSA-N	-2	0	376.346	0.041	1	0		GCAFRL
O=c1[nH]cnc2c1ncn2Cc1cn(CCCC(F)(F)P(=O)([O-])[O-])nn1	ZINC000084670189	222319501	/nfs/dbraw/zinc/31/95/01/222319501.db2.gz	NCYAJEPQWGVQJO-UHFFFAOYSA-N	-2	0	389.259	0.310	1	0		GCAFRL
O=C([O-])C[C@@H]([N-]C(=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000001642793	206389193	/nfs/dbraw/zinc/38/91/93/206389193.db2.gz	XCSNMNASSJFQBX-ZJUUUORDSA-N	-3	0	392.286	0.026	1	0		GCAFRL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)[O-])cc1	ZINC000013143490	221262998	/nfs/dbraw/zinc/26/29/98/221262998.db2.gz	UNDMIJOXJYGGOU-DRABBMOASA-N	-2	0	378.406	0.973	1	0		GCAFRL
Cc1cn(Cc2cn(CCCC(F)(F)P(=O)([O-])[O-])nn2)c(=O)[nH]c1=O	ZINC000084669424	222319315	/nfs/dbraw/zinc/31/93/15/222319315.db2.gz	QWMPFOVWFNYYKH-UHFFFAOYSA-N	-2	0	379.260	0.036	1	0		GCAFRL
CN1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(CC(=O)[O-])c3c2F)CC1	ZINC000103200794	536417964	/nfs/dbraw/zinc/41/79/64/536417964.db2.gz	ZRZBQHKDAUFHBC-UHFFFAOYSA-N	-2	0	381.335	0.814	1	0		GCAFRL
CC(=O)N/C=C/SC1=C(C(=O)[O-])N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)[O-])[C@@H]2C1	ZINC000014766062	560225980	/nfs/dbraw/zinc/22/59/80/560225980.db2.gz	FQQFFZPBGYGDSX-RPJJZBAWSA-N	-2	0	392.411	0.062	1	0	in-vitro	GCAFRL
Cc1ccc(-c2cn([C@H]3C[C@@H](O)[C@H](COP(=O)([O-])[O-])O3)c(=O)[nH]c2=O)cc1	ZINC000036238111	581093105	/nfs/dbraw/zinc/09/31/05/581093105.db2.gz	VXEMJHOYOBDZHI-HZSPNIEDSA-N	-2	0	398.308	0.270	1	0		GCAFRL
CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](OP(=O)([O-])[O-])[C@]2(CO)C[C@H]12	ZINC000027636347	207328555	/nfs/dbraw/zinc/32/85/55/207328555.db2.gz	JBPZNHLPOYFQSQ-LJYOZPSBSA-N	-2	0	389.736	0.943	1	0		GCAFRL
O=C([O-])C(=O)N[C@H](Cc1ccc(OS(=O)(=O)c2ccccc2)cc1)C(=O)[O-]	ZINC000045373625	221963297	/nfs/dbraw/zinc/96/32/97/221963297.db2.gz	DNGSYQKIFPNAEQ-CQSZACIVSA-N	-2	0	393.373	0.651	1	0		GCAFRL
CC(=O)N/C=C/SC1=C(C(=O)[O-])N2C(=O)[C@@H]([C@@H](C)OS(=O)(=O)[O-])[C@@H]2C1	ZINC000014766061	560225926	/nfs/dbraw/zinc/22/59/26/560225926.db2.gz	FQQFFZPBGYGDSX-VECYEBLVSA-N	-2	0	392.411	0.062	1	0	in-vitro	GCAFRL
CNc1nc(Cl)nc2c1ncn2C[C@H](COC(C)=O)COP(=O)([O-])[O-]	ZINC000013864022	207002346	/nfs/dbraw/zinc/00/23/46/207002346.db2.gz	GRNDXUPUOYPZJB-MRVPVSSYSA-N	-2	0	393.724	0.810	1	0		GCAFRL
C=C1C(/C=C/C(=O)[O-])=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S1(=O)=O	ZINC000027992730	207333919	/nfs/dbraw/zinc/33/39/19/207333919.db2.gz	QQYMMFPNJJCTHC-ORKVWHIMSA-N	-2	0	388.357	0.555	1	0		GCAFRL
O=C([O-])CCC(=O)N[C@H]1c2ccccc2-c2[nH]c(=O)c3nc(C(=O)[O-])cn3c21	ZINC000028226073	207335930	/nfs/dbraw/zinc/33/59/30/207335930.db2.gz	MNRVYGMJSMXOLO-ZDUSSCGKSA-N	-2	0	382.332	0.772	1	0		GCAFRL
O=C([O-])C[C@H]([N-]C(=O)C(F)(F)F)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-]	ZINC000001642795	206389275	/nfs/dbraw/zinc/38/92/75/206389275.db2.gz	XCSNMNASSJFQBX-UWVGGRQHSA-N	-3	0	392.286	0.026	1	0		GCAFRL
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)[O-])cc1	ZINC000013143491	221263228	/nfs/dbraw/zinc/26/32/28/221263228.db2.gz	UNDMIJOXJYGGOU-JLUCKKNBSA-N	-2	0	378.406	0.973	1	0		GCAFRL
C=C1C(/C=C/C(=O)[O-])=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@@H]2S1(=O)=O	ZINC000027992735	207333030	/nfs/dbraw/zinc/33/30/30/207333030.db2.gz	QQYMMFPNJJCTHC-IEAALAHPSA-N	-2	0	388.357	0.555	1	0		GCAFRL
O=C([O-])/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@@H]2S(=O)(=O)C1	ZINC000027997305	207333394	/nfs/dbraw/zinc/33/33/94/207333394.db2.gz	WUOLCIXFXFHVHG-QJSFUUOESA-N	-2	0	376.346	0.041	1	0		GCAFRL
O=C([O-])CN/N=c1\n(Cc2ccc(F)cc2)c2ccccc2n1C(=O)C(=O)[O-]	ZINC000013470520	221269091	/nfs/dbraw/zinc/26/90/91/221269091.db2.gz	WOGMMKWBJXZIJP-DYTRJAOYSA-N	-2	0	386.339	0.845	1	0		GCAFRL
O=S(=O)([O-])OC[C@H]1OCC[C@@H](OCc2ccccc2)[C@@H]1OS(=O)(=O)[O-]	ZINC000013559909	221272844	/nfs/dbraw/zinc/27/28/44/221272844.db2.gz	SZCKLTLLAMSYBL-UPJWGTAASA-N	-2	0	398.411	0.368	1	0		GCAFRL
C[C@H](C(=O)N1CCC[C@H]1C(=O)[O-])S(=O)(=O)[C@H](CCc1ccccc1)C(=O)[O-]	ZINC000073240446	222268768	/nfs/dbraw/zinc/26/87/68/222268768.db2.gz	JPBUOUZINFCNPT-VHDGCEQUSA-N	-2	0	397.449	0.951	1	0		GCAFRL
CC(=O)N/C=C/SC1=C(C(=O)[O-])N2C(=O)[C@@H]([C@@H](C)OS(=O)(=O)[O-])[C@H]2C1	ZINC000026663742	206303002	/nfs/dbraw/zinc/30/30/02/206303002.db2.gz	FQQFFZPBGYGDSX-GOWMMUNJSA-N	-2	0	392.411	0.062	1	0	in-vitro	GCAFRL
CC(=O)Nc1ccn([C@H]2CS[C@H](COC(=O)P(=O)([O-])[O-])O2)c(=O)n1	ZINC000026292287	207311726	/nfs/dbraw/zinc/31/17/26/207311726.db2.gz	HSUPUTCTFNFQQU-RKDXNWHRSA-N	-2	0	379.287	0.104	1	0		GCAFRL
COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]([N-]C(=O)C(F)(F)F)C(=O)[O-]	ZINC000027322984	207323627	/nfs/dbraw/zinc/32/36/27/207323627.db2.gz	ZSMNBWFERVDOGA-UWVGGRQHSA-N	-2	0	376.287	0.019	1	0		GCAFRL
COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]([N-]C(=O)C(F)(F)F)C(=O)[O-]	ZINC000027322968	207324284	/nfs/dbraw/zinc/32/42/84/207324284.db2.gz	ZSMNBWFERVDOGA-NXEZZACHSA-N	-2	0	376.287	0.019	1	0		GCAFRL