smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)=CCc1cc2c(cc1[O-])O/C(=C\c1ccc(O)c(O)c1)C2=O	ZINC000014819131	201058877	/nfs/dbraw/zinc/05/88/77/201058877.db2.gz	NYCBUBKYUALZIH-UWVJOHFNSA-N	-1	1	338.359	3.928	1	30		EHEFMM
COc1ccc(C([O-])=CC(=O)c2cc3ccoc3cc2O)cc1OC	ZINC000101418969	204006326	/nfs/dbraw/zinc/00/63/26/204006326.db2.gz	NYFYCUOXUVYYGK-ZROIWOOFSA-N	-1	1	340.331	3.937	1	30		EHEFMM
N#Cc1ccc(-c2ccc([C@H]3Nc4ccccc4C(=O)N3[O-])o2)cc1	ZINC000036388611	202324321	/nfs/dbraw/zinc/32/43/21/202324321.db2.gz	KUTPFZWXNQRAHY-SFHVURJKSA-N	-1	1	331.331	3.774	3	30		EHEFMM
CCCCCCCCCCCC[P@](=O)([O-])OC[C@@H]([NH3+])C(=O)[O-]	ZINC000073333384	203264360	/nfs/dbraw/zinc/26/43/60/203264360.db2.gz	WJMKXVPURYWBNU-CQSZACIVSA-N	-1	1	337.397	3.521	1	30		EHEFMM
CCCCCCCCn1c([O-])cc(=O)n(CCc2ccccc2)c1=O	ZINC000102843418	204051643	/nfs/dbraw/zinc/05/16/43/204051643.db2.gz	MHPSUTWAAXOBNB-UHFFFAOYSA-N	-1	1	344.455	3.771	1	30		EHEFMM
N#Cc1ccc(-c2ccc([C@@H]3Nc4ccccc4C(=O)N3[O-])o2)cc1	ZINC000036380702	202323868	/nfs/dbraw/zinc/32/38/68/202323868.db2.gz	KUTPFZWXNQRAHY-GOSISDBHSA-N	-1	1	331.331	3.774	3	30		EHEFMM
C=CCc1c([O-])ccc2c1O[C@H](c1ccc(O)c(OC)c1)CC2=O	ZINC000040846045	213392923	/nfs/dbraw/zinc/39/29/23/213392923.db2.gz	IDBJILQPORBFKA-KRWDZBQOSA-N	-1	1	326.348	3.541	1	30		EHEFMM
O=c1c2cccc(C=NNc3ccccc3)c2oc2cc([O-])cc(O)c12	ZINC000033960976	202271852	/nfs/dbraw/zinc/27/18/52/202271852.db2.gz	PTFQGAZNCHSPNG-NHDPSOOVSA-N	-1	1	346.342	3.803	1	30		EHEFMM
CC([O-])=C1C(=O)[C@H](CC(C)C)N(CC2=CC[C@H]3C[C@@H]2C3(C)C)C1=O	ZINC000101161578	204002745	/nfs/dbraw/zinc/00/27/45/204002745.db2.gz	NQCWOUANHKSYMX-FXFNIYSYSA-N	-1	1	331.456	3.637	1	30		EHEFMM
O=c1c2ccc(C=NNc3ccccc3)cc2oc2cc([O-])cc(O)c12	ZINC000033960999	202271211	/nfs/dbraw/zinc/27/12/11/202271211.db2.gz	DERZFWPYNRZVLT-SRZZPIQSSA-N	-1	1	346.342	3.803	1	30		EHEFMM
CC([O-])=C1C(=O)[C@H](CC(C)C)N(CC2=CC[C@@H]3C[C@H]2C3(C)C)C1=O	ZINC000101161582	204002795	/nfs/dbraw/zinc/00/27/95/204002795.db2.gz	NQCWOUANHKSYMX-KYFBAYLKSA-N	-1	1	331.456	3.637	1	30		EHEFMM
COc1cc([O-])c(Br)cc1/C=C/C(=O)c1ccc(N)cc1	ZINC000071340552	203094345	/nfs/dbraw/zinc/09/43/45/203094345.db2.gz	MICVZGSNWYFJOA-QPJJXVBHSA-N	-1	1	348.196	3.642	1	30		EHEFMM
COc1cccc(C=CC(=O)C2=C([O-])C(C)(C)C(OC)=C(C)C2=O)c1	ZINC000101409652	204006011	/nfs/dbraw/zinc/00/60/11/204006011.db2.gz	UPMHFWPUMRZHTN-DSIBUQCCSA-N	-1	1	342.391	3.619	1	30		EHEFMM
COc1cccc(C=CC(=O)C2=C([O-])C(C)=C(OC)C(C)(C)C2=O)c1	ZINC000101409652	204006014	/nfs/dbraw/zinc/00/60/14/204006014.db2.gz	UPMHFWPUMRZHTN-DSIBUQCCSA-N	-1	1	342.391	3.619	1	30		EHEFMM
CC(C)C1=C([O-])C(=O)C2=C(C1=O)[C@H](C=O)[C@@H]1[C@]2(C)CCCC1(C)C	ZINC000100077580	560053506	/nfs/dbraw/zinc/05/35/06/560053506.db2.gz	FNVJTTXDUBERGV-CKBSFLJSSA-N	-1	1	330.424	3.564	1	30	biogenic,in-vitro	EHEFMM
Cc1nc2c([n-]1)C(=O)C(Nc1ccc(F)c(F)c1F)=C(Cl)C2=O	ZINC000027108761	202152246	/nfs/dbraw/zinc/15/22/46/202152246.db2.gz	ICNSUXACLYCISI-UFFVCSGVSA-N	-1	1	341.676	3.570	1	30		EHEFMM
Cc1nc2c([n-]1)C(=O)C(Cl)=C(Nc1ccc(F)c(F)c1F)C2=O	ZINC000027108761	202152250	/nfs/dbraw/zinc/15/22/50/202152250.db2.gz	ICNSUXACLYCISI-UFFVCSGVSA-N	-1	1	341.676	3.570	1	30		EHEFMM
C=C(C)[C@@H]1C[C@@]23C(=O)[C@@](C)(C[C@H]2C1(C)C)C([O-])=C(C(=O)C(C)C)C3=O	ZINC000014514786	201057425	/nfs/dbraw/zinc/05/74/25/201057425.db2.gz	WBAVIIHCFULVRM-BKOMJCAWSA-N	-1	1	344.451	3.810	1	30		EHEFMM
C=C(C)[C@@H]1C[C@@]23C(=O)[C@@](C)(C[C@H]2C1(C)C)C(=O)C(=C([O-])C(C)C)C3=O	ZINC000014514786	201057430	/nfs/dbraw/zinc/05/74/30/201057430.db2.gz	WBAVIIHCFULVRM-BKOMJCAWSA-N	-1	1	344.451	3.810	1	30		EHEFMM
COc1cc([O-])c(Br)cc1/C=C/C(=O)c1ccc(O)cc1	ZINC000071331768	203092592	/nfs/dbraw/zinc/09/25/92/203092592.db2.gz	PNFORSNOOCBHAA-QPJJXVBHSA-N	-1	1	349.180	3.765	1	30		EHEFMM
CCCCCC/C(=N/[O-])C1=CC(=O)c2c(OC)ccc(OC)c2C1=O	ZINC000038542620	291000103	/nfs/dbraw/zinc/00/01/03/291000103.db2.gz	WSXNOMCXDBOKBX-MOSHPQCFSA-N	-1	1	345.395	3.810	1	30	biogenic,in-vitro	EHEFMM
O=C1c2c(cc([O-])cc2O)O/C1=C\c1ccc(N2CCCCC2)cc1	ZINC000169338807	534848314	/nfs/dbraw/zinc/84/83/14/534848314.db2.gz	CLZHYFKPLKCUHD-ZDLGFXPLSA-N	-1	1	337.375	3.704	1	30		EHEFMM
CCCCCCCc1[nH]c2ccc([N+](=O)[O-])cc2c(=O)c1C(=O)[O-]	ZINC000169308233	528138067	/nfs/dbraw/zinc/13/80/67/528138067.db2.gz	GBXTUMVGCMBUFH-UHFFFAOYSA-N	-1	1	332.356	3.647	1	30		EHEFMM
C=C(C)[C@H]1Cc2c(cc3occ(-c4ccc(O)cc4)c([O-])c-3c2=O)O1	ZINC000032296427	560089294	/nfs/dbraw/zinc/08/92/94/560089294.db2.gz	CQXOSSCKEFRIBR-OAHLLOKOSA-N	-1	1	336.343	3.751	1	30	biogenic,in-vitro	EHEFMM
N#Cc1ccc2nc(C[C@@H](CC(=O)[O-])c3ccc(Cl)cc3)[nH]c2c1	ZINC000072118932	216012163	/nfs/dbraw/zinc/01/21/63/216012163.db2.gz	TUPNSCGRYCRUSN-ZDUSSCGKSA-N	-1	1	339.782	3.889	1	30		EHEFMM
COc1cc(C=CC(O)=CC(=O)c2ccc([O-])cc2)cc(OC)c1	ZINC000103139768	219260556	/nfs/dbraw/zinc/26/05/56/219260556.db2.gz	JHOYGJWCKFJSDN-KCFSPJGKSA-N	-1	1	326.348	3.747	1	30		EHEFMM
C=C(c1c(OC)cc(O)c2c1oc1c(O)c([O-])ccc1c2=O)C(C)C	ZINC000014829008	560226973	/nfs/dbraw/zinc/22/69/73/560226973.db2.gz	NSYLWTGDDXBREV-UHFFFAOYSA-N	-1	1	342.347	3.741	1	30	in-vitro	EHEFMM
C=CC(C)(C)c1cc(O)c(OC)c2c1oc1c([O-])cccc1c2=O	ZINC000015258154	560229765	/nfs/dbraw/zinc/22/97/65/560229765.db2.gz	UVQCHQLUHFTVDQ-UHFFFAOYSA-N	-1	1	326.348	3.830	1	30	biogenic,in-vitro	EHEFMM
CC(C=CC([O-])=C1C(=O)CN(C)C1=O)=Cc1cccc2ccccc12	ZINC000100758071	219105506	/nfs/dbraw/zinc/10/55/06/219105506.db2.gz	DKQJSEXSHDZNOX-CYZWUHAYSA-N	-1	1	333.387	3.653	1	30		EHEFMM
C=CC(C)(C)c1c([O-])cc2c(c1O)C(=O)C[C@H](c1ccc(O)cc1)O2	ZINC000015121028	560228783	/nfs/dbraw/zinc/22/87/83/560228783.db2.gz	GKOWEQNADRJYIA-OAHLLOKOSA-N	-1	1	340.375	3.974	1	30	biogenic,in-vitro	EHEFMM
N#Cc1c(=O)[n-]c(OCc2ccccc2Cl)c2cc(F)ccc12	ZINC000073139479	216354652	/nfs/dbraw/zinc/35/46/52/216354652.db2.gz	VCXNKDDYPCFDPR-UHFFFAOYSA-N	-1	1	328.730	3.771	1	30		EHEFMM
COc1ccc(C=CC(=O)C2=C([O-])C(C)(C)C(OC)=C(C)C2=O)cc1	ZINC000101083224	219116006	/nfs/dbraw/zinc/11/60/06/219116006.db2.gz	SYJYGQRYVWQEHF-KEPSEWPCSA-N	-1	1	342.391	3.619	1	30		EHEFMM
COc1ccc(C=CC(=O)C2=C([O-])C(C)=C(OC)C(C)(C)C2=O)cc1	ZINC000101083224	219116008	/nfs/dbraw/zinc/11/60/08/219116008.db2.gz	SYJYGQRYVWQEHF-KEPSEWPCSA-N	-1	1	342.391	3.619	1	30		EHEFMM
CCCCCCCCCCCC[P@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-]	ZINC000073333381	216379595	/nfs/dbraw/zinc/37/95/95/216379595.db2.gz	WJMKXVPURYWBNU-AWEZNQCLSA-N	-1	1	337.397	3.521	1	30		EHEFMM
CC(C)C1=C([O-])C(=O)C2=C(C(=O)C(=O)C3C(C)(C)CCC[C@]23C)C1=O	ZINC000044387093	560085321	/nfs/dbraw/zinc/08/53/21/560085321.db2.gz	JDAVZMSBGQYYQP-HXUWFJFHSA-N	-1	1	344.407	3.514	1	30	biogenic,in-vitro	EHEFMM
C=CC(C)(C)c1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O	ZINC000015121030	560228816	/nfs/dbraw/zinc/22/88/16/560228816.db2.gz	QEGKZPOCQRZIAS-INIZCTEOSA-N	-1	1	340.375	3.974	1	30	biogenic,in-vitro	EHEFMM
COC1=C(C)C(=O)C(C(=O)C=Cc2ccc(C)cc2)=C([O-])C1(C)C	ZINC000101083033	219115527	/nfs/dbraw/zinc/11/55/27/219115527.db2.gz	FELAQFBJEVFKOA-QLJIQFCGSA-N	-1	1	326.392	3.919	1	30		EHEFMM
COC1=C(C)C([O-])=C(C(=O)C=Cc2ccc(C)cc2)C(=O)C1(C)C	ZINC000101083033	219115529	/nfs/dbraw/zinc/11/55/29/219115529.db2.gz	FELAQFBJEVFKOA-QLJIQFCGSA-N	-1	1	326.392	3.919	1	30		EHEFMM
COc1ccc(/C=C/C(=O)c2cc(Cl)c([O-])cc2O)c(OC)c1	ZINC000103233007	219273626	/nfs/dbraw/zinc/27/36/26/219273626.db2.gz	DMQWKMIYLFYRSB-GQCTYLIASA-N	-1	1	334.755	3.665	1	30		EHEFMM
COc1cc([O-])c(Br)cc1/C=C/C(=O)c1cccc(N)c1	ZINC000071340880	215763651	/nfs/dbraw/zinc/76/36/51/215763651.db2.gz	QBNJPHREIZHCJV-AATRIKPKSA-N	-1	1	348.196	3.642	1	30		EHEFMM
CC(C)C1=C([O-])C(=O)C2=C(C1=O)[C@H](C=O)[C@@H]1[C@]2(C)CCCC1(C)C	ZINC000102012965	219179744	/nfs/dbraw/zinc/17/97/44/219179744.db2.gz	CUHYFBDPKKIXRW-CKBSFLJSSA-N	-1	1	330.424	3.564	1	30	biogenic,in-vitro	EHEFMM
C=CCc1c([O-])ccc2c1O[C@@H](c1ccc(O)c(OC)c1)CC2=O	ZINC000040846047	213393684	/nfs/dbraw/zinc/39/36/84/213393684.db2.gz	IDBJILQPORBFKA-QGZVFWFLSA-N	-1	1	326.348	3.541	1	30		EHEFMM
C=CCc1c([O-])cc(O)c2c1O[C@@H](c1ccc(OC)cc1)CC2=O	ZINC000040863937	213394436	/nfs/dbraw/zinc/39/44/36/213394436.db2.gz	KUXKVFSYWPKHRQ-QGZVFWFLSA-N	-1	1	326.348	3.541	1	30		EHEFMM
COC1=C(C)C(=O)C(C(=O)C=Cc2ccccc2C)=C([O-])C1(C)C	ZINC000102201848	219190655	/nfs/dbraw/zinc/19/06/55/219190655.db2.gz	IXISKWFMZFBKEA-QLJIQFCGSA-N	-1	1	326.392	3.919	1	30		EHEFMM
COC1=C(C)C([O-])=C(C(=O)C=Cc2ccccc2C)C(=O)C1(C)C	ZINC000102201848	219190657	/nfs/dbraw/zinc/19/06/57/219190657.db2.gz	IXISKWFMZFBKEA-QLJIQFCGSA-N	-1	1	326.392	3.919	1	30		EHEFMM
N#Cc1ccc2nc(C[C@H](CC(=O)[O-])c3ccc(Cl)cc3)[nH]c2c1	ZINC000072118933	216012987	/nfs/dbraw/zinc/01/29/87/216012987.db2.gz	TUPNSCGRYCRUSN-CYBMUJFWSA-N	-1	1	339.782	3.889	1	30		EHEFMM
COc1ccccc1C=CC(=O)C1=C([O-])C(C)(C)C(OC)=C(C)C1=O	ZINC000101083226	219116504	/nfs/dbraw/zinc/11/65/04/219116504.db2.gz	GEDOGMOGSZPGKM-OIPGSKEASA-N	-1	1	342.391	3.619	1	30		EHEFMM
COc1ccccc1C=CC(=O)C1=C([O-])C(C)=C(OC)C(C)(C)C1=O	ZINC000101083226	219116506	/nfs/dbraw/zinc/11/65/06/219116506.db2.gz	GEDOGMOGSZPGKM-OIPGSKEASA-N	-1	1	342.391	3.619	1	30		EHEFMM
Cc1cc(Cl)cc2c1NC(=O)/C2=C1\Nc2ccccc2\C1=N/[O-]	ZINC000101331912	219122294	/nfs/dbraw/zinc/12/22/94/219122294.db2.gz	OVLIPPSTFCMHMB-DTYMOMKHSA-N	-1	1	325.755	3.616	1	30		EHEFMM
C=CCc1c([O-])cc(O)c2c1O[C@H](c1ccc(OC)cc1)CC2=O	ZINC000040863935	213394948	/nfs/dbraw/zinc/39/49/48/213394948.db2.gz	KUXKVFSYWPKHRQ-KRWDZBQOSA-N	-1	1	326.348	3.541	1	30		EHEFMM
Cc1c(=O)[n-]c(SC2CCCC2)nc1[C@H](C#N)c1ccccc1	ZINC000040812654	213390631	/nfs/dbraw/zinc/39/06/31/213390631.db2.gz	UPZFAMSEDQNLGK-OAHLLOKOSA-N	-1	1	325.437	3.769	1	30		EHEFMM
COC1=C(C)C(=O)C(C(=O)C=Cc2ccc(F)cc2)=C([O-])C1(C)C	ZINC000101083148	219116174	/nfs/dbraw/zinc/11/61/74/219116174.db2.gz	ORUMWSHGHYDVAH-YFLNMOBYSA-N	-1	1	330.355	3.749	1	30		EHEFMM
COC1=C(C)C([O-])=C(C(=O)C=Cc2ccc(F)cc2)C(=O)C1(C)C	ZINC000101083148	219116176	/nfs/dbraw/zinc/11/61/76/219116176.db2.gz	ORUMWSHGHYDVAH-YFLNMOBYSA-N	-1	1	330.355	3.749	1	30		EHEFMM