smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OC	ZINC000033398523	518314826	/nfs/dbraw/zinc/31/48/26/518314826.db2.gz	OKCXOJINLJCMKU-DHDCSXOGSA-N	-2	0	499.273	3.675	50	30		JHEARL
COc1cc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000252600575	570085014	/nfs/dbraw/zinc/08/50/14/570085014.db2.gz	DSOGXEXLNTUCEZ-MLSKBOKJSA-N	-2	0	476.894	3.744	50	30		JHEARL
COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cc(OC)c([O-])c(OC)c3)C2)cc1	ZINC000012391616	525235158	/nfs/dbraw/zinc/23/51/58/525235158.db2.gz	WZXCCBSYRXOXJX-ZSEKCTLFSA-N	-2	0	464.478	3.781	50	30		JHEARL
CCCCCCCCCCCCCCOC(=O)[C@@H](CC)NC(=O)C[C@H](C(=O)[O-])S(=O)(=O)[O-]	ZINC000097972982	569748228	/nfs/dbraw/zinc/74/82/28/569748228.db2.gz	KQKMZGDFHWQRKL-RTBURBONSA-N	-2	0	479.636	3.857	50	30		JHEARL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=N\n3cnc4sc5c(c4c3=O)CCCC5)o2)c1	ZINC000002994524	526344919	/nfs/dbraw/zinc/34/49/19/526344919.db2.gz	XMYSUALEDCBBJC-MRUKODCESA-N	-2	0	463.471	3.875	50	30		JHEARL
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)[N-]CC(=O)[O-]	ZINC000253500105	570101208	/nfs/dbraw/zinc/10/12/08/570101208.db2.gz	WJZAIXAIFJQAJF-XLAYKVLCSA-N	-2	0	479.664	3.511	50	30	biogenic	JHEARL
CCCCCCCCCCCCCCOC(=O)[C@H](CC)NC(=O)C[C@@H](C(=O)[O-])S(=O)(=O)[O-]	ZINC000097972981	569748258	/nfs/dbraw/zinc/74/82/58/569748258.db2.gz	KQKMZGDFHWQRKL-OALUTQOASA-N	-2	0	479.636	3.857	50	30		JHEARL
CSCC[C@@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C(=O)[O-]	ZINC000106703958	569854836	/nfs/dbraw/zinc/85/48/36/569854836.db2.gz	NJDWKKOYXOFQFT-SCSAIBSYSA-N	-2	0	461.705	3.682	50	30		JHEARL
CN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)[O-])SC1=Nc1cccc(C(=O)[O-])c1	ZINC000252616969	570086604	/nfs/dbraw/zinc/08/66/04/570086604.db2.gz	KJTKFIWVFVDCNC-FRAXMPBDSA-N	-2	0	491.319	3.845	50	30		JHEARL
COc1ccc([C@@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)c([O-])c(OC)c3)C2)cc1	ZINC000012391614	525233440	/nfs/dbraw/zinc/23/34/40/525233440.db2.gz	WZXCCBSYRXOXJX-YEJXKQKISA-N	-2	0	464.478	3.781	50	30		JHEARL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000022215830	519125591	/nfs/dbraw/zinc/12/55/91/519125591.db2.gz	LOJUYMJNZZGFNC-UDWIEESQSA-N	-2	0	478.501	3.560	50	30		JHEARL
Cc1nnc([N-]C([N-]C(=O)C(C(F)(F)F)C(F)(F)F)(C(F)(F)F)C(F)(F)F)s1	ZINC000033353731	526367773	/nfs/dbraw/zinc/36/77/73/526367773.db2.gz	VQJZFUMUZQWXOY-UHFFFAOYSA-N	-2	0	458.228	3.936	50	30		JHEARL
COc1cc(/C=C2\S/C(=N/c3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)ccc1OCC(=O)[O-]	ZINC000002167879	554075784	/nfs/dbraw/zinc/07/57/84/554075784.db2.gz	LXJDUIBWDBNION-SYNHURBPSA-N	-2	0	476.894	3.744	50	30		JHEARL
Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(C(=O)[O-])cc1	ZINC000100507670	569763254	/nfs/dbraw/zinc/76/32/54/569763254.db2.gz	MYIKGTPWIGYQMR-HAVVHWLPSA-N	-2	0	450.436	3.607	50	30		JHEARL
C#CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1OCC	ZINC000033398551	518317833	/nfs/dbraw/zinc/31/78/33/518317833.db2.gz	XCTASCWOQNQLRO-YBEGLDIGSA-N	-2	0	468.849	3.956	50	30		JHEARL
CCOc1ccc(C([O-])=CC(=O)C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1	ZINC000253471333	570099304	/nfs/dbraw/zinc/09/93/04/570099304.db2.gz	PPRPNJFFRIKDOL-UYRXBGFRSA-N	-2	0	473.532	3.606	50	30		JHEARL
CCCCCCCCCCCCCCOC(=O)[C@@H](CC)NC(=O)C[C@@H](C(=O)[O-])S(=O)(=O)[O-]	ZINC000097972980	569748235	/nfs/dbraw/zinc/74/82/35/569748235.db2.gz	KQKMZGDFHWQRKL-MOPGFXCFSA-N	-2	0	479.636	3.857	50	30		JHEARL
Cc1[n-]n(-c2nc(-c3ccc(C)cc3)cs2)c(=O)c1N=Nc1ccc(S(=O)(=O)[O-])cc1	ZINC000012275694	520898396	/nfs/dbraw/zinc/89/83/96/520898396.db2.gz	DGPHDSXIGOZMFL-NKFKGCMQSA-N	-2	0	455.521	3.556	50	30		JHEARL
COc1cc(/C=C2/SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)ccc1OCC(=O)[O-]	ZINC000252620099	570087033	/nfs/dbraw/zinc/08/70/33/570087033.db2.gz	LXJDUIBWDBNION-ZRHWXDTDSA-N	-2	0	476.894	3.744	50	30		JHEARL
C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000009259985	519124493	/nfs/dbraw/zinc/12/44/93/519124493.db2.gz	LIDOGZQPKWMGHK-ZDLGFXPLSA-N	-2	0	498.919	3.905	50	30		JHEARL
CSCC[C@H]([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)C(=O)[O-]	ZINC000106703956	569854882	/nfs/dbraw/zinc/85/48/82/569854882.db2.gz	NJDWKKOYXOFQFT-BYPYZUCNSA-N	-2	0	461.705	3.682	50	30		JHEARL
O=C([O-])CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@H]1c1ccc(Br)cc1	ZINC000008817665	554700713	/nfs/dbraw/zinc/70/07/13/554700713.db2.gz	YCVHZAIYSFKPGW-GROYHEBESA-N	-2	0	464.699	3.999	50	30		JHEARL
CC(C)C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(=O)[N-]CC(C)C)C(F)(F)F	ZINC000102055329	569809248	/nfs/dbraw/zinc/80/92/48/569809248.db2.gz	JXYSTQJBVWUNTR-LBPRGKRZSA-N	-2	0	466.316	3.639	50	30		JHEARL
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000033149461	519124631	/nfs/dbraw/zinc/12/46/31/519124631.db2.gz	OUOUIGTUCVMDKL-WOJGMQOQSA-N	-2	0	482.514	3.567	50	30		JHEARL
CCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(=O)[N-]CCCC)C(F)(F)F	ZINC000102055321	569809223	/nfs/dbraw/zinc/80/92/23/569809223.db2.gz	FZNFQTNFDIJLBI-GFCCVEGCSA-N	-2	0	466.316	3.927	50	30		JHEARL
[O-]c1c(Br)cc(Br)cc1C=Nn1c(=S)[n-]nc1-c1n[nH]c2c1CCC2	ZINC000009308786	526323176	/nfs/dbraw/zinc/32/31/76/526323176.db2.gz	FBXATQIIEDTAIG-NGYBGAFCSA-N	-2	0	484.177	3.932	50	30		JHEARL
Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1N=Nc1ccc(C(=O)[O-])cc1	ZINC000012275779	520899062	/nfs/dbraw/zinc/89/90/62/520899062.db2.gz	MYIKGTPWIGYQMR-QJOMJCCJSA-N	-2	0	450.436	3.607	50	30		JHEARL
C=CCc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000027532571	556292848	/nfs/dbraw/zinc/29/28/48/556292848.db2.gz	OPFGBABHBNXJGP-XDHOZWIPSA-N	-2	0	464.474	3.956	50	30		JHEARL
N#Cc1c(OCC(F)(F)F)ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)c1OCC(F)(F)F	ZINC000004397223	526529297	/nfs/dbraw/zinc/52/92/97/526529297.db2.gz	QXBOQGHIKBCCNK-UHFFFAOYSA-N	-2	0	498.357	3.939	50	30		JHEARL
COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@H]3c3cc(OC)c([O-])c(OC)c3)C2)cc1	ZINC000012391617	525400884	/nfs/dbraw/zinc/40/08/84/525400884.db2.gz	WZXCCBSYRXOXJX-ASSNKEHSSA-N	-2	0	464.478	3.781	50	30		JHEARL
CCCCCCCCCCCCCCOC(=O)[C@H](CC)NC(=O)C[C@H](C(=O)[O-])S(=O)(=O)[O-]	ZINC000097972983	569748177	/nfs/dbraw/zinc/74/81/77/569748177.db2.gz	KQKMZGDFHWQRKL-RBUKOAKNSA-N	-2	0	479.636	3.857	50	30		JHEARL
CN1C(=O)/C(=C/c2cc(Br)ccc2OCC(=O)[O-])S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100927880	569776136	/nfs/dbraw/zinc/77/61/36/569776136.db2.gz	KJTKFIWVFVDCNC-OZQNAZOOSA-N	-2	0	491.319	3.845	50	30		JHEARL
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CSC(=S)[N-]CC(=O)[O-]	ZINC000253500104	570101201	/nfs/dbraw/zinc/10/12/01/570101201.db2.gz	WJZAIXAIFJQAJF-NWUXCKBGSA-N	-2	0	479.664	3.511	50	30	biogenic	JHEARL
C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OCC)c1OCC(=O)[O-]	ZINC000009311100	519125433	/nfs/dbraw/zinc/12/54/33/519125433.db2.gz	OAOWOJLWEZHCCY-UDWIEESQSA-N	-2	0	478.501	3.560	50	30		JHEARL
Cc1c2cc3c(cc2oc(=O)c1CC([O-])=N[C@@H](CCCNC(N)=O)C(=O)[O-])oc1c3CCCC1	ZINC000082059463	569707972	/nfs/dbraw/zinc/70/79/72/569707972.db2.gz	BJSVDFZVEROZKB-KRWDZBQOSA-N	-2	0	469.494	3.541	50	30	biogenic	JHEARL
O=C([O-])c1cc(C(=O)[O-])cc(-c2ccc(/C=N/n3cnc4sc5c(c4c3=O)CCCC5)o2)c1	ZINC000002994525	526345139	/nfs/dbraw/zinc/34/51/39/526345139.db2.gz	XMYSUALEDCBBJC-KIBLKLHPSA-N	-2	0	463.471	3.875	50	30		JHEARL
O=C([O-])c1cccc(NN=Cc2cc(Br)cc(I)c2[O-])c1	ZINC000008453988	554599336	/nfs/dbraw/zinc/59/93/36/554599336.db2.gz	WTFIHIJPXZEURA-REZTVBANSA-N	-2	0	461.053	3.904	50	30		JHEARL
COc1cc(/C=C2\SC(=Nc3ccc(Cl)c(C(=O)[O-])c3)N(C)C2=O)ccc1OCC(=O)[O-]	ZINC000252620098	570087055	/nfs/dbraw/zinc/08/70/55/570087055.db2.gz	LXJDUIBWDBNION-QESTWLPBSA-N	-2	0	476.894	3.744	50	30		JHEARL
O=C([O-])CCN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(Br)cc1	ZINC000102880479	130356317	/nfs/dbraw/zinc/35/63/17/130356317.db2.gz	YCVHZAIYSFKPGW-HVESIFNPSA-N	-2	0	464.699	3.999	50	30		JHEARL
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000015012487	519126007	/nfs/dbraw/zinc/12/60/07/519126007.db2.gz	DYNWVEMNMYMQCS-BOPFTXTBSA-N	-2	0	452.488	3.559	50	30		JHEARL
O=C1c2ccccc2C(=O)C(/N=C/c2cc([N+](=O)[O-])ccc2[O-])=C1/N=C/c1cc([N+](=O)[O-])ccc1[O-]	ZINC000009183442	527129229	/nfs/dbraw/zinc/12/92/29/527129229.db2.gz	QZCNBQAAUIFJTJ-KOZSXFMUSA-N	-2	0	486.396	3.743	50	30		JHEARL
[O-]c1c(O)c(Br)cc(C=NNc2nnc3c4ccccc4nc-3[n-]2)c1Br	ZINC000013477129	555403045	/nfs/dbraw/zinc/40/30/45/555403045.db2.gz	GHCYCIQMDHDLPU-KPSZGOFPSA-N	-2	0	478.104	3.888	50	30		JHEARL
O=C([N-]CCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000068572303	569691244	/nfs/dbraw/zinc/69/12/44/569691244.db2.gz	AHAQXHMPHGIPBT-UHFFFAOYSA-N	-2	0	480.196	3.665	50	30		JHEARL
COc1cc(/C=C2/SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000252600573	570085039	/nfs/dbraw/zinc/08/50/39/570085039.db2.gz	DSOGXEXLNTUCEZ-ADKOTDJASA-N	-2	0	476.894	3.744	50	30		JHEARL
O=C([N-]CC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000068572508	569691240	/nfs/dbraw/zinc/69/12/40/569691240.db2.gz	ZZYRMCDLVWNXGP-UHFFFAOYSA-N	-2	0	452.142	3.725	50	30		JHEARL
CCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(=O)[N-]CCCC)C(F)(F)F	ZINC000102055318	569809174	/nfs/dbraw/zinc/80/91/74/569809174.db2.gz	FZNFQTNFDIJLBI-LBPRGKRZSA-N	-2	0	466.316	3.927	50	30		JHEARL
Cc1oc2c(cc3c(C)c(CC([O-])=N[C@@H](CCCNC(N)=O)C(=O)[O-])c(=O)oc3c2C)c1C	ZINC000082056208	526779406	/nfs/dbraw/zinc/77/94/06/526779406.db2.gz	ZIEDKUBMAUXDOD-KRWDZBQOSA-N	-2	0	457.483	3.588	50	30	biogenic	JHEARL
COc1cc(/C=C2\S/C(=N/c3cccc(C(=O)[O-])c3)N(C)C2=O)cc(Cl)c1OCC(=O)[O-]	ZINC000008399630	554575056	/nfs/dbraw/zinc/57/50/56/554575056.db2.gz	DSOGXEXLNTUCEZ-GULZLKHCSA-N	-2	0	476.894	3.744	50	30		JHEARL
O=C([O-])c1cccc(NN=Cc2cc(Br)cc(I)c2[O-])c1	ZINC000252635014	570089716	/nfs/dbraw/zinc/08/97/16/570089716.db2.gz	WTFIHIJPXZEURA-UHFFFAOYSA-N	-2	0	461.053	3.904	50	30		JHEARL
CCCCOC(=O)C(CCC(=O)[O-])=N[N-]c1nc(-c2ccccc2)nc2c1COC(C)(C)C2	ZINC000009234609	520699863	/nfs/dbraw/zinc/69/98/63/520699863.db2.gz	GVKYJZPGNTUULM-IMRQLAEWSA-N	-2	0	454.527	3.971	50	30		JHEARL
C=CCc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OCC(=O)[O-]	ZINC000023224770	556032464	/nfs/dbraw/zinc/03/24/64/556032464.db2.gz	HZDDPFLBASSZAM-UNOMPAQXSA-N	-2	0	496.541	3.957	50	30		JHEARL
CC(C)C[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)O[C@](F)(C(=O)[N-]CC(C)C)C(F)(F)F	ZINC000102055333	569809210	/nfs/dbraw/zinc/80/92/10/569809210.db2.gz	JXYSTQJBVWUNTR-GFCCVEGCSA-N	-2	0	466.316	3.639	50	30		JHEARL
COc1ccc([C@H]2CC(=O)C3C(=Nc4nonc4[N-][C@@H]3c3cc(OC)c([O-])c(OC)c3)C2)cc1	ZINC000012391615	525399642	/nfs/dbraw/zinc/39/96/42/525399642.db2.gz	WZXCCBSYRXOXJX-LRTDBIEQSA-N	-2	0	464.478	3.781	50	30		JHEARL
CN1C(=O)/C(=C\c2cc(Br)ccc2OCC(=O)[O-])SC1=Nc1cccc(C(=O)[O-])c1	ZINC000252616970	570086642	/nfs/dbraw/zinc/08/66/42/570086642.db2.gz	KJTKFIWVFVDCNC-NPLZZHPTSA-N	-2	0	491.319	3.845	50	30		JHEARL