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-])c1cc(NC(=O)c2cc(Br)c3ccccc3c2[O-])cc(C(=O)[O-])c1	ZINC000016525368	556614078	/nfs/dbraw/zinc/61/40/78/556614078.db2.gz	HAJYWZZMXDDPFN-UHFFFAOYSA-N	-3	0	430.210	3.957	40	0		IHABRL
O=C([O-])CCN(CCc1ccccc1)C(=O)c1cccc(-n2[n-]c(C(F)(F)F)cc2=O)c1	ZINC000257284342	568704072	/nfs/dbraw/zinc/70/40/72/568704072.db2.gz	PCHDCVUWWTXMOA-UHFFFAOYSA-N	-2	0	447.413	3.756	40	0		IHABRL
O=C(NCCNC(=O)c1cc(Cl)cc(Cl)c1[O-])c1cc(Cl)cc(Cl)c1[O-]	ZINC000001608075	555705629	/nfs/dbraw/zinc/70/56/29/555705629.db2.gz	SQXZPQQDNPXFBI-UHFFFAOYSA-N	-2	0	438.094	3.871	40	0		IHABRL
Cc1cc([O-])c(CC(Cc2c([O-])cc(C)oc2=O)c2cccc(Br)c2)c(=O)o1	ZINC000016756434	556639233	/nfs/dbraw/zinc/63/92/33/556639233.db2.gz	TVVBYEKNHLYPDN-UHFFFAOYSA-N	-2	0	447.281	3.953	40	0		IHABRL
COc1ccc(C)cc1[N-]S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1	ZINC000409334408	557066955	/nfs/dbraw/zinc/06/69/55/557066955.db2.gz	XMSCKIIRYOMMCP-UHFFFAOYSA-N	-2	0	438.552	3.667	40	0		IHABRL
Cn1c2ccccc2c([O-])c(C(c2ccccc2)c2c([O-])c3ccccc3n(C)c2=O)c1=O	ZINC000102971739	557311185	/nfs/dbraw/zinc/31/11/85/557311185.db2.gz	NQWMMPBLNCXRNP-UHFFFAOYSA-N	-2	0	438.483	3.982	40	0		IHABRL
O=C([O-])c1ccc(Nc2cnn([C@@]34C[C@@H]5C[C@@H](C[C@@H](C5)[C@H]3C(=O)[O-])C4)c(=O)c2Cl)cc1	ZINC000217503000	557170400	/nfs/dbraw/zinc/17/04/00/557170400.db2.gz	NQIIUJFRROHBSQ-DMCGPUGWSA-N	-2	0	443.887	3.575	40	0		IHABRL
CCN1C(=S)N[C@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222804859	557388440	/nfs/dbraw/zinc/38/84/40/557388440.db2.gz	MZQVNWFOLYDKKX-RTBURBONSA-N	-2	0	437.477	3.730	40	0		IHABRL
C/C=C/C=C/C=C\[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)([O-])[O-]	ZINC000255995162	568662912	/nfs/dbraw/zinc/66/29/12/568662912.db2.gz	PQNNIEWMPIULRS-HHEIGYNNSA-N	-2	0	428.462	3.684	40	0		IHABRL
C/C=C/C=C\C=C/[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)([O-])[O-]	ZINC000137180354	568739504	/nfs/dbraw/zinc/73/95/04/568739504.db2.gz	PQNNIEWMPIULRS-PZIWEVEYSA-N	-2	0	428.462	3.684	40	0	in-vitro	IHABRL
CCN1C(=S)N[C@@H](c2ccccn2)[C@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222804787	557388375	/nfs/dbraw/zinc/38/83/75/557388375.db2.gz	MZQVNWFOLYDKKX-RBUKOAKNSA-N	-2	0	437.477	3.730	40	0		IHABRL
CC/C(=C(/CC)c1ccc(OS(=O)(=O)[O-])cc1)c1ccc(OS(=O)(=O)[O-])cc1	ZINC000001621270	555706383	/nfs/dbraw/zinc/70/63/83/555706383.db2.gz	JQFXYBUUBRTZSR-ISLYRVAYSA-N	-2	0	428.484	3.781	40	0		IHABRL
CCc1nc(SC(=Cc2cc(Br)c([O-])c(Br)c2)C(=O)[O-])n[nH]1	ZINC000408633425	556007895	/nfs/dbraw/zinc/00/78/95/556007895.db2.gz	YIRMAAQMXOATFE-UITAMQMPSA-N	-2	0	449.124	3.816	40	0		IHABRL
COc1ccc(C(c2c([O-])c3ccccc3[nH]c2=O)c2c([O-])c3ccccc3[nH]c2=O)cc1	ZINC000101319140	557123240	/nfs/dbraw/zinc/12/32/40/557123240.db2.gz	QPCXQDCMERXAHH-UHFFFAOYSA-N	-2	0	440.455	3.970	40	0		IHABRL
N=C1SC(=Cc2ccc(OCC(=O)[O-])c(Br)c2)C([O-])=C1c1nccs1	ZINC000136682298	556722705	/nfs/dbraw/zinc/72/27/05/556722705.db2.gz	RAVCCFOGQXKTRC-OKQAUTAXSA-N	-2	0	439.312	3.787	40	0		IHABRL
O=C([O-])COc1cccc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])c1	ZINC000408633565	556008508	/nfs/dbraw/zinc/00/85/08/556008508.db2.gz	KOXFGWDSGVTDMZ-DHDCSXOGSA-N	-2	0	431.857	3.806	40	0		IHABRL
O=S(=O)([N-]c1nccs1)c1ccc([N-]S(=O)(=O)c2cccc3ccccc32)cc1	ZINC000019593669	557506100	/nfs/dbraw/zinc/50/61/00/557506100.db2.gz	JDNSGRUROMBXEM-UHFFFAOYSA-N	-2	0	445.547	3.898	40	0		IHABRL
O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)o2)cc1Cl	ZINC000108974765	569253269	/nfs/dbraw/zinc/25/32/69/569253269.db2.gz	AJDMFEGYDGOUIP-OQLLNIDSSA-N	-2	0	440.795	3.553	40	0		IHABRL
Cc1nnc(S/C(=C\c2cc(Br)c([O-])c(Br)c2)C(=O)[O-])o1	ZINC000408632848	556004971	/nfs/dbraw/zinc/00/49/71/556004971.db2.gz	UEWUPKDDINUZCQ-WTKPLQERSA-N	-2	0	436.081	3.826	40	0		IHABRL
COc1cc(/C=C(\Sc2nnc(C)o2)C(=O)[O-])ccc1OCc1cccc(C(=O)[O-])c1	ZINC000408632609	556006726	/nfs/dbraw/zinc/00/67/26/556006726.db2.gz	RXTTUCCWBPBFGE-ZDLGFXPLSA-N	-2	0	442.449	3.882	40	0		IHABRL
Cn1[n-]c(-c2ccccc2)c(C(c2cccs2)c2c(-c3ccccc3)[n-]n(C)c2=O)c1=O	ZINC000016188957	556588461	/nfs/dbraw/zinc/58/84/61/556588461.db2.gz	UDLKONKPYGNEJY-SEJPIABJSA-N	-2	0	442.544	3.817	40	0		IHABRL
Cn1[n-]c(-c2ccccc2)c(C(c2cccs2)c2c(-c3ccccc3)[n-]n(C)c2=O)c1=O	ZINC000100950226	557279713	/nfs/dbraw/zinc/27/97/13/557279713.db2.gz	UDLKONKPYGNEJY-NHCUHLMSSA-N	-2	0	442.544	3.817	40	0		IHABRL
O=C([O-])COc1ccc(C=C(Sc2n[nH]c(-c3ccc(Cl)cc3)n2)C(=O)[O-])cc1	ZINC000408635016	556011811	/nfs/dbraw/zinc/01/18/11/556011811.db2.gz	WMXUQKWYLZJSCS-DHDCSXOGSA-N	-2	0	431.857	3.806	40	0		IHABRL
O=C([O-])c1ccc(N2Cc3cc4c(cc3C2)CN(c2ccc(C(=O)[O-])c(O)c2)C4)cc1O	ZINC000408731816	556188019	/nfs/dbraw/zinc/18/80/19/556188019.db2.gz	PZUQDHGFNVUCOG-UHFFFAOYSA-N	-2	0	432.432	3.535	40	0		IHABRL
CCOc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])c(OCC)cc1Br	ZINC000011613992	556342359	/nfs/dbraw/zinc/34/23/59/556342359.db2.gz	QOMQAORJANDTFD-UHFFFAOYSA-N	-2	0	444.303	3.746	40	0		IHABRL
O=C([O-])CCCCCNC(=O)CCCCCCCCC(=O)NCCCCCC(=O)[O-]	ZINC000005725084	556064221	/nfs/dbraw/zinc/06/42/21/556064221.db2.gz	PJGTWNSPQLXUFP-UHFFFAOYSA-N	-2	0	428.570	3.630	40	0		IHABRL
C/C=C/C=C/C=C/[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@@H]1C)OP(=O)([O-])[O-]	ZINC000255995165	568662897	/nfs/dbraw/zinc/66/28/97/568662897.db2.gz	PQNNIEWMPIULRS-ZSXAZUPTSA-N	-2	0	428.462	3.684	40	0		IHABRL
O=C([O-])c1cccc(Nc2cnn(C34C[C@H]5CC(C[C@H](C5)C3)[C@@H]4C(=O)[O-])c(=O)c2Cl)c1	ZINC000009429186	569296313	/nfs/dbraw/zinc/29/63/13/569296313.db2.gz	QUJOCYYXDDYAMA-QCYXHCCESA-N	-2	0	443.887	3.575	40	0		IHABRL
COc1ccc(CCNc2ccc(S(=O)(=O)Nc3ccccc3)cc2C(=O)[O-])cc1	ZINC000217638319	557172630	/nfs/dbraw/zinc/17/26/30/557172630.db2.gz	DLTILWYVNAPIBW-UHFFFAOYSA-N	-2	0	426.494	3.849	40	0		IHABRL
Cc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(C)c(C)c3)n2)cc1C	ZINC000096305749	569584316	/nfs/dbraw/zinc/58/43/16/569584316.db2.gz	FDTCWKFYQIPNFQ-UHFFFAOYSA-N	-2	0	445.566	3.917	40	0		IHABRL
CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@@H](OP(=O)([O-])[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118917732	557076273	/nfs/dbraw/zinc/07/62/73/557076273.db2.gz	FKBKGSILHZSWAK-HQURQYGRSA-N	-2	0	426.490	3.993	40	0		IHABRL
C/C=C/C=C/C=C\[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@H]1C)OP(=O)([O-])[O-]	ZINC000255995164	568662857	/nfs/dbraw/zinc/66/28/57/568662857.db2.gz	PQNNIEWMPIULRS-NZMDBXKESA-N	-2	0	428.462	3.684	40	0		IHABRL
CC/C(=C(\CC)c1ccc(OS(=O)(=O)[O-])cc1)c1ccc(OS(=O)(=O)[O-])cc1	ZINC000001621269	555706378	/nfs/dbraw/zinc/70/63/78/555706378.db2.gz	JQFXYBUUBRTZSR-ZCXUNETKSA-N	-2	0	428.484	3.781	40	0		IHABRL
Cc1nnc(SC(=Cc2cc(Br)c([O-])c(Br)c2)C(=O)[O-])[nH]1	ZINC000409190848	556991453	/nfs/dbraw/zinc/99/14/53/556991453.db2.gz	RGZCZHXKDLDZRL-WTKPLQERSA-N	-2	0	435.097	3.562	40	0		IHABRL
CCc1nc(SC(=Cc2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C(=O)[O-])n[nH]1	ZINC000408633302	556007576	/nfs/dbraw/zinc/00/75/76/556007576.db2.gz	XQFVQEVTQFBJIG-BOPFTXTBSA-N	-2	0	425.466	3.862	40	0		IHABRL
COc1cc(OC)cc(-c2nnc(S/C(=C\c3ccc(C(=O)[O-])cc3)C(=O)[O-])o2)c1	ZINC000408633674	556009115	/nfs/dbraw/zinc/00/91/15/556009115.db2.gz	OMHYLTIBBCISOF-APSNUPSMSA-N	-2	0	428.422	3.670	40	0		IHABRL
CC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CC=C4C[C@H](OP(=O)([O-])[O-])CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118917731	557076228	/nfs/dbraw/zinc/07/62/28/557076228.db2.gz	FKBKGSILHZSWAK-JQFZSLNCSA-N	-2	0	426.490	3.993	40	0		IHABRL
O=C([O-])CN1C(=O)S/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(Cl)c2)C1=O	ZINC000409140349	556971974	/nfs/dbraw/zinc/97/19/74/556971974.db2.gz	DTICRLFXWAGHGZ-LZYBPNLTSA-N	-2	0	447.852	3.738	40	0		IHABRL
O=C([O-])c1cccc(Nc2cnn([C@@]34C[C@@H]5C[C@@H](C[C@@H](C5)[C@H]3C(=O)[O-])C4)c(=O)c2Cl)c1	ZINC000217519081	557170625	/nfs/dbraw/zinc/17/06/25/557170625.db2.gz	QUJOCYYXDDYAMA-DMCGPUGWSA-N	-2	0	443.887	3.575	40	0		IHABRL
CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222804665	557388469	/nfs/dbraw/zinc/38/84/69/557388469.db2.gz	MZQVNWFOLYDKKX-OALUTQOASA-N	-2	0	437.477	3.730	40	0		IHABRL
CCCc1nc(SC(=Cc2cc(Cl)c(OCC(=O)[O-])c(Cl)c2)C(=O)[O-])n[nH]1	ZINC000408631850	556003646	/nfs/dbraw/zinc/00/36/46/556003646.db2.gz	MHOKNBQHBXLRIH-WDZFZDKYSA-N	-2	0	432.285	3.745	40	0		IHABRL
COCc1c(C#N)c(=O)[n-]c(/C=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)c1[N+](=O)[O-]	ZINC000108919785	569253045	/nfs/dbraw/zinc/25/30/45/569253045.db2.gz	YPNXKURXEACFAJ-QPJJXVBHSA-N	-2	0	435.392	3.738	40	0		IHABRL
Cc1csc2c1ncn1c([N-]S(=O)(=O)c3cc(C)c(Cl)cc3[S-])nnc21	ZINC000001650671	555708202	/nfs/dbraw/zinc/70/82/02/555708202.db2.gz	RMRQBGAYOVPHPI-UHFFFAOYSA-N	-2	0	425.948	3.699	40	0		IHABRL
CCc1nc(SC(=Cc2ccccc2OCc2ccc(C(=O)[O-])cc2)C(=O)[O-])n[nH]1	ZINC000408632750	556004576	/nfs/dbraw/zinc/00/45/76/556004576.db2.gz	SDJUFFCGZVHODG-BOPFTXTBSA-N	-2	0	425.466	3.862	40	0		IHABRL
O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)o2)c1	ZINC000108235974	569252812	/nfs/dbraw/zinc/25/28/12/569252812.db2.gz	VIJQQOPCCUGLFB-OQLLNIDSSA-N	-2	0	440.795	3.553	40	0		IHABRL
Cn1[n-]c(-c2ccccc2)c(C(c2cccs2)c2c(-c3ccccc3)[n-]n(C)c2=O)c1=O	ZINC000018208964	556686885	/nfs/dbraw/zinc/68/68/85/556686885.db2.gz	UDLKONKPYGNEJY-SFTDATJTSA-N	-2	0	442.544	3.817	40	0		IHABRL
CCN1C(=S)N[C@H](c2ccccn2)[C@@H]1c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1	ZINC000222804721	557388384	/nfs/dbraw/zinc/38/83/84/557388384.db2.gz	MZQVNWFOLYDKKX-MOPGFXCFSA-N	-2	0	437.477	3.730	40	0		IHABRL
O=C([O-])c1ccc(Nc2cnn(C34C[C@H]5CC(C[C@H](C5)C3)[C@@H]4C(=O)[O-])c(=O)c2Cl)cc1	ZINC000009266481	569294994	/nfs/dbraw/zinc/29/49/94/569294994.db2.gz	NQIIUJFRROHBSQ-QCYXHCCESA-N	-2	0	443.887	3.575	40	0		IHABRL
COc1cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])ccc1OCc1cccc(C(=O)[O-])c1	ZINC000409193748	556993009	/nfs/dbraw/zinc/99/30/09/556993009.db2.gz	LXSSLGYAQHAMAE-ZDLGFXPLSA-N	-2	0	441.465	3.617	40	0		IHABRL
CCOc1ccc([N-]S(=O)(=O)c2cccs2)c([N-]S(=O)(=O)c2cccs2)c1	ZINC000011615795	557212043	/nfs/dbraw/zinc/21/20/43/557212043.db2.gz	HUXKDQKYQMTBHP-UHFFFAOYSA-N	-2	0	444.581	3.810	40	0		IHABRL
Cn1[n-]c(-c2ccccc2)c(C(c2cccs2)c2c(-c3ccccc3)[n-]n(C)c2=O)c1=O	ZINC000248059747	569206983	/nfs/dbraw/zinc/20/69/83/569206983.db2.gz	UDLKONKPYGNEJY-WKCHPHFGSA-N	-2	0	442.544	3.817	40	0		IHABRL
Cc1csc2ncn3c([N-]S(=O)(=O)c4cc(C)c(Cl)cc4[S-])nnc3c12	ZINC000001650670	555708176	/nfs/dbraw/zinc/70/81/76/555708176.db2.gz	LWCSJMGLMUXLOK-UHFFFAOYSA-N	-2	0	425.948	3.699	40	0		IHABRL
O=C([O-])CN1C(=O)S/C(=C/c2cn(Cc3cccc(C(=O)[O-])c3)c3ccccc23)C1=O	ZINC000409131062	556967791	/nfs/dbraw/zinc/96/77/91/556967791.db2.gz	JNDAYLFEQSEEGK-GIJQJNRQSA-N	-2	0	436.445	3.509	40	0		IHABRL
CCc1nc(SC(=Cc2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C(=O)[O-])n[nH]1	ZINC000408633472	556007853	/nfs/dbraw/zinc/00/78/53/556007853.db2.gz	YUWQKSVEOXZPMQ-BOPFTXTBSA-N	-2	0	425.466	3.862	40	0		IHABRL
CCc1ccc(S(=O)(=O)[N-]c2cccc([N-]S(=O)(=O)c3ccc(CC)cc3)n2)cc1	ZINC000016162058	556586522	/nfs/dbraw/zinc/58/65/22/556586522.db2.gz	MUYOPMSNNMZKCM-UHFFFAOYSA-N	-2	0	445.566	3.808	40	0		IHABRL
C/C=C/C=C/C=C/[C@H](O)[C@H](C)[C@H](CC[C@H](C)[C@@H]1OC(=O)C=C[C@H]1C)OP(=O)([O-])[O-]	ZINC000255995163	568662882	/nfs/dbraw/zinc/66/28/82/568662882.db2.gz	PQNNIEWMPIULRS-HWNOVOTFSA-N	-2	0	428.462	3.684	40	0		IHABRL