smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=P([O-])([O-])Oc1ccc(C(c2ccc(OP(=O)([O-])[O-])cc2)=C2CCCCC2)cc1	ZINC000001604200	555705424	/nfs/dbraw/zinc/70/54/24/555705424.db2.gz	MFXKXXROMJIYAY-UHFFFAOYSA-N	-4	0	440.325	4.396	40	0		IIABRL
O=C([O-])[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)C[P@](=O)([O-])CCCCc1ccccc1	ZINC000004213382	555976341	/nfs/dbraw/zinc/97/63/41/555976341.db2.gz	WOIWWYDXDVSWAZ-RTWAWAEBSA-N	-2	0	435.501	4.162	40	0	in-man	IIABRL
CCc1nnc(C2=C([O-])C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)SC2=N)s1	ZINC000135829065	556720785	/nfs/dbraw/zinc/72/07/85/556720785.db2.gz	HCFIHWRPVWVWTK-JAVZXRLNSA-N	-2	0	425.491	4.477	40	0		IIABRL
CC(C)(C)[C@@](CCC(=O)[O-])(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000064219223	556823192	/nfs/dbraw/zinc/82/31/92/556823192.db2.gz	TWBQAMGBZODYED-DEOSSOPVSA-N	-2	0	425.481	4.259	40	0		IIABRL
O=C([O-])c1ccc(COc2ccc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)cc2)cc1	ZINC000033750920	569246500	/nfs/dbraw/zinc/24/65/00/569246500.db2.gz	TUGWATNPAOUNKL-UDWIEESQSA-N	-2	0	446.415	4.059	40	0		IIABRL
Cc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1C	ZINC000035362656	556083588	/nfs/dbraw/zinc/08/35/88/556083588.db2.gz	UYUXSKLNXAVGID-VXLYETTFSA-N	-2	0	447.447	4.196	40	0		IIABRL
O=C([O-])c1ccc(-c2ccc(Br)cc2[N-]S(=O)(=O)c2ccc(F)cc2)o1	ZINC000226353645	556684833	/nfs/dbraw/zinc/68/48/33/556684833.db2.gz	SMPRTNUZNKUOSS-UHFFFAOYSA-N	-2	0	440.246	4.347	40	0		IIABRL
O=C([O-])c1ccc(O[C@]2(F)C(F)(F)C(F)(F)[C@@]2(F)Oc2ccc(C(=O)[O-])cc2)cc1	ZINC000004265890	555980450	/nfs/dbraw/zinc/98/04/50/555980450.db2.gz	AUTFDDDGQZIXCF-QZTJIDSGSA-N	-2	0	436.260	4.157	40	0		IIABRL
CCCc1nc(SC(=Cc2ccccc2OCc2ccc(C(=O)[O-])cc2)C(=O)[O-])n[nH]1	ZINC000408631129	556002597	/nfs/dbraw/zinc/00/25/97/556002597.db2.gz	FDFPJZZTPAXFJM-PDGQHHTCSA-N	-2	0	439.493	4.252	40	0		IIABRL
COc1ccc(Cl)cc1-c1nc(SC(=Cc2ccc(C(=O)[O-])cc2)C(=O)[O-])n[nH]1	ZINC000408632829	556004932	/nfs/dbraw/zinc/00/49/32/556004932.db2.gz	TYXUPKKZGHCOGV-NVNXTCNLSA-N	-2	0	431.857	4.050	40	0		IIABRL
COc1ccc(Cl)cc1-c1nnc(S/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)[O-])o1	ZINC000408633506	556008295	/nfs/dbraw/zinc/00/82/95/556008295.db2.gz	NOZGJOUPTPWOFG-NVNXTCNLSA-N	-2	0	432.841	4.315	40	0		IIABRL
O=C([O-])COc1ccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])cc1	ZINC000408634595	556014803	/nfs/dbraw/zinc/01/48/03/556014803.db2.gz	SDJOBSMGCVEQJM-DHDCSXOGSA-N	-2	0	432.841	4.071	40	0		IIABRL
Cc1ccc(S(=O)(=O)[N-]c2nc3ccccc3nc2NCc2ccc(C(=O)[O-])cc2)cc1	ZINC000016310444	556599345	/nfs/dbraw/zinc/59/93/45/556599345.db2.gz	LJHHKUBJUZNUAI-UHFFFAOYSA-N	-2	0	448.504	4.049	40	0		IIABRL
O=c1oc2ccccc2c([O-])c1CC(Cc1c([O-])c2ccccc2oc1=O)c1ccccn1	ZINC000584906271	556664384	/nfs/dbraw/zinc/66/43/84/556664384.db2.gz	NLSIBAKYAXHJAI-UHFFFAOYSA-N	-2	0	441.439	4.275	40	0		IIABRL
CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cccc(C(=O)[O-])c4C)o3)C2=O)cc1	ZINC000108003733	569252037	/nfs/dbraw/zinc/25/20/37/569252037.db2.gz	FVIMIUJMPJGWNG-MOSHPQCFSA-N	-2	0	444.443	4.182	40	0		IIABRL
O=c1[nH]c2ccccc2c([O-])c1C(c1c[nH]c2ccccc21)c1c(=O)[nH]c2ccccc2c1[O-]	ZINC000040513038	556979800	/nfs/dbraw/zinc/97/98/00/556979800.db2.gz	DBQYGRHMWNUTHJ-UHFFFAOYSA-N	-2	0	449.466	4.442	40	0		IIABRL
CCCc1nc(SC(=Cc2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C(=O)[O-])n[nH]1	ZINC000408631210	556002972	/nfs/dbraw/zinc/00/29/72/556002972.db2.gz	GFDJKBRPZAYGOC-PDGQHHTCSA-N	-2	0	439.493	4.252	40	0		IIABRL
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C[C@H](C(=O)[O-])C(C)(C)C)C(=O)[O-]	ZINC000584577917	568897585	/nfs/dbraw/zinc/89/75/85/568897585.db2.gz	XKGUYGHLTQSHKE-RTWAWAEBSA-N	-2	0	439.508	4.458	40	0		IIABRL
O=C([O-])c1ccc(O[C@]2(F)C(F)(F)C(F)(F)[C@]2(F)Oc2ccc(C(=O)[O-])cc2)cc1	ZINC000004265883	555980379	/nfs/dbraw/zinc/98/03/79/555980379.db2.gz	AUTFDDDGQZIXCF-HDICACEKSA-N	-2	0	436.260	4.157	40	0		IIABRL
CC(C)(C)OC(=O)N[C@H](C(=O)[O-])[C@@H](CC(=O)[O-])CC1c2ccccc2-c2ccccc21	ZINC000096347589	568820423	/nfs/dbraw/zinc/82/04/23/568820423.db2.gz	LKAOGJUPXWGZPX-SZNDQCEHSA-N	-2	0	425.481	4.258	40	0		IIABRL
CC(C)(C)OC(=O)N[C@@H](C(=O)[O-])[C@H](CC(=O)[O-])CC1c2ccccc2-c2ccccc21	ZINC000644163786	557093582	/nfs/dbraw/zinc/09/35/82/557093582.db2.gz	LKAOGJUPXWGZPX-LHSJRXKWSA-N	-2	0	425.481	4.258	40	0		IIABRL
COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc(-c3cc(C(=O)[O-])ccc3C)o2)c1[N+](=O)[O-]	ZINC000033446484	569244154	/nfs/dbraw/zinc/24/41/54/569244154.db2.gz	SSBHTCIHUFMEPP-FNORWQNLSA-N	-2	0	435.392	4.151	40	0		IIABRL
CCCc1nc(SC(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C(=O)[O-])n[nH]1	ZINC000408633036	556007254	/nfs/dbraw/zinc/00/72/54/556007254.db2.gz	VDOPJBSCYTUYPW-PDGQHHTCSA-N	-2	0	439.493	4.252	40	0		IIABRL
CC(C)(C)[C@H](C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])C(=O)[O-]	ZINC000055168262	556736586	/nfs/dbraw/zinc/73/65/86/556736586.db2.gz	FNRRRFVUTMRVEZ-WOJBJXKFSA-N	-2	0	425.481	4.115	40	0		IIABRL
CCc1nnc(S/C(=C\c2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C(=O)[O-])o1	ZINC000408632756	556004639	/nfs/dbraw/zinc/00/46/39/556004639.db2.gz	SFUXQCAFLVLXGZ-BOPFTXTBSA-N	-2	0	426.450	4.127	40	0		IIABRL
O=c1oc2ccccc2c([O-])c1CC(Cc1c([O-])c2ccccc2oc1=O)c1ccncc1	ZINC000584906232	556664414	/nfs/dbraw/zinc/66/44/14/556664414.db2.gz	IFFYZLPXBOPQDO-UHFFFAOYSA-N	-2	0	441.439	4.275	40	0		IIABRL
O=c1[nH]c2ccccc2c([O-])c1C(c1cc(F)cc(F)c1)c1c([O-])c2ccccc2[nH]c1=O	ZINC000019644411	557504692	/nfs/dbraw/zinc/50/46/92/557504692.db2.gz	SYJXDRQGMHZZMU-UHFFFAOYSA-N	-2	0	446.409	4.239	40	0		IIABRL
CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C[C@@H](C(=O)[O-])C(C)(C)C)C(=O)[O-]	ZINC000584577918	568897424	/nfs/dbraw/zinc/89/74/24/568897424.db2.gz	XKGUYGHLTQSHKE-SFTDATJTSA-N	-2	0	439.508	4.458	40	0		IIABRL
Cc1ccc(C(=O)[O-])cc1NC(=O)c1ccc(C(=O)Nc2cc(C(=O)[O-])ccc2C)cc1	ZINC000408674243	556067272	/nfs/dbraw/zinc/06/72/72/556067272.db2.gz	YRPJTVFLXPIBLA-UHFFFAOYSA-N	-2	0	432.432	4.204	40	0		IIABRL
O=c1oc2ccccc2c([O-])c1CC(Cc1c([O-])c2ccccc2oc1=O)c1cccnc1	ZINC000584906259	556664331	/nfs/dbraw/zinc/66/43/31/556664331.db2.gz	LJGZEEULKPLJKQ-UHFFFAOYSA-N	-2	0	441.439	4.275	40	0		IIABRL
O=C([O-])c1ccc(O[C@@]2(F)C(F)(F)C(F)(F)[C@]2(F)Oc2ccc(C(=O)[O-])cc2)cc1	ZINC000004265894	555980389	/nfs/dbraw/zinc/98/03/89/555980389.db2.gz	AUTFDDDGQZIXCF-ROUUACIJSA-N	-2	0	436.260	4.157	40	0		IIABRL
CC(C)(C)OC(=O)N[C@@H](C(=O)[O-])[C@@H](CC(=O)[O-])CC1c2ccccc2-c2ccccc21	ZINC000644163787	557093685	/nfs/dbraw/zinc/09/36/85/557093685.db2.gz	LKAOGJUPXWGZPX-SPLOXXLWSA-N	-2	0	425.481	4.258	40	0		IIABRL
O=C([O-])c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc1	ZINC000408674103	556064292	/nfs/dbraw/zinc/06/42/92/556064292.db2.gz	XLEGFIIKKRZIAP-UHFFFAOYSA-N	-2	0	430.869	4.091	40	0		IIABRL
CC(C)(C)[C@](CCC(=O)[O-])(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-]	ZINC000064219222	556823203	/nfs/dbraw/zinc/82/32/03/556823203.db2.gz	TWBQAMGBZODYED-XMMPIXPASA-N	-2	0	425.481	4.259	40	0		IIABRL
CC(C)(C)OC(=O)N[C@H](C(=O)[O-])[C@H](CC(=O)[O-])CC1c2ccccc2-c2ccccc21	ZINC000096347588	568820375	/nfs/dbraw/zinc/82/03/75/568820375.db2.gz	LKAOGJUPXWGZPX-QKKBWIMNSA-N	-2	0	425.481	4.258	40	0		IIABRL
CC(C)(C)[C@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])C(=O)[O-]	ZINC000064219221	568893569	/nfs/dbraw/zinc/89/35/69/568893569.db2.gz	FNRRRFVUTMRVEZ-UXHICEINSA-N	-2	0	425.481	4.115	40	0		IIABRL
CCc1nnc(S/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C(=O)[O-])o1	ZINC000408631173	556002695	/nfs/dbraw/zinc/00/26/95/556002695.db2.gz	FRGQLRMVXXOXST-BOPFTXTBSA-N	-2	0	426.450	4.127	40	0		IIABRL
CC(C)(C)[C@@H](C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])C(=O)[O-]	ZINC000055168258	556736516	/nfs/dbraw/zinc/73/65/16/556736516.db2.gz	FNRRRFVUTMRVEZ-VQTJNVASSA-N	-2	0	425.481	4.115	40	0		IIABRL
O=C([O-])c1cccc(COc2ccc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)cc2)c1	ZINC000035419611	556100510	/nfs/dbraw/zinc/10/05/10/556100510.db2.gz	VMIRTCSLAPIDEZ-UDWIEESQSA-N	-2	0	446.415	4.059	40	0		IIABRL
Cc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1C	ZINC000033529330	557808117	/nfs/dbraw/zinc/80/81/17/557808117.db2.gz	SZCSMXZUEFKSQS-YBFXNURJSA-N	-2	0	447.447	4.196	40	0		IIABRL
CC(C)(C)[C@@H](C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])C(=O)[O-]	ZINC000064219220	568893588	/nfs/dbraw/zinc/89/35/88/568893588.db2.gz	FNRRRFVUTMRVEZ-PMACEKPBSA-N	-2	0	425.481	4.115	40	0		IIABRL
CC/C(=C(\CC)c1ccc(OP(=O)([O-])[O-])cc1)c1ccc(OP(=O)([O-])[O-])cc1	ZINC000001531011	555702936	/nfs/dbraw/zinc/70/29/36/555702936.db2.gz	NLORYLAYLIXTID-ZCXUNETKSA-N	-4	0	428.314	4.360	40	0		IIABRL
Cc1cc(S(=O)(=O)[N-]c2nc(Nc3ccc(Cl)cc3)n[nH]2)c([S-])cc1Cl	ZINC000001642331	555707891	/nfs/dbraw/zinc/70/78/91/555707891.db2.gz	GRYIAOMDOBRKIU-UHFFFAOYSA-N	-2	0	430.342	4.253	40	0		IIABRL
O=C([O-])c1cc(C(=O)C=C([O-])c2cc(C(=O)[O-])c(O)c3ccccc23)c2ccccc2c1O	ZINC000104199149	557322021	/nfs/dbraw/zinc/32/20/21/557322021.db2.gz	GWUFCOZQOWZNFV-UHFFFAOYSA-N	-3	0	444.395	4.256	40	0		IIABRL
O=C([O-])COc1cccc(/C=C(\Sc2nnc(-c3ccc(Cl)cc3)o2)C(=O)[O-])c1	ZINC000408633649	556008927	/nfs/dbraw/zinc/00/89/27/556008927.db2.gz	LFCZZHWEFPHXTQ-DHDCSXOGSA-N	-2	0	432.841	4.071	40	0		IIABRL
O=C([O-])COc1ccc(/C=C(/Sc2nc3ccccc3[nH]2)C(=O)[O-])cc1Br	ZINC000408634142	556010875	/nfs/dbraw/zinc/01/08/75/556010875.db2.gz	PPZSROIPMFAMMG-OVCLIPMQSA-N	-2	0	449.282	4.007	40	0		IIABRL
CCc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)C(=O)[N-]C2=S)cc1	ZINC000107797212	569251193	/nfs/dbraw/zinc/25/11/93/569251193.db2.gz	IEIGKHZHUSSHHU-CPNJWEJPSA-N	-2	0	446.484	4.039	40	0		IIABRL
Cc1cc2c(cc1C(=O)CCC(=O)[O-])CC1(C2)Cc2cc(C)c(C(=O)CCC(=O)[O-])cc2C1	ZINC000001855352	555720934	/nfs/dbraw/zinc/72/09/34/555720934.db2.gz	QHNYABPUIBSVSH-UHFFFAOYSA-N	-2	0	448.515	4.282	40	0		IIABRL
CCc1nnc(S/C(=C\c2ccccc2OCc2ccc(C(=O)[O-])cc2)C(=O)[O-])o1	ZINC000408633544	556008194	/nfs/dbraw/zinc/00/81/94/556008194.db2.gz	ZWJUWZWCCPUTFA-BOPFTXTBSA-N	-2	0	426.450	4.127	40	0		IIABRL
O=C([O-])c1ccc(COc2ccccc2C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1	ZINC000033551535	569244453	/nfs/dbraw/zinc/24/44/53/569244453.db2.gz	GHVNSFSCERKUAP-XDHOZWIPSA-N	-2	0	446.415	4.059	40	0		IIABRL
O=C([O-])c1cccc(COc2ccccc2C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c1	ZINC000034687629	569247242	/nfs/dbraw/zinc/24/72/42/569247242.db2.gz	JJTOOQJXRCAPEV-XDHOZWIPSA-N	-2	0	446.415	4.059	40	0		IIABRL