smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cn1ccc(/C=C2/SC(=S)N([C@@H](CCC(N)=O)C(=O)[O-])C2=O)c1	ZINC000005374015	204205996	/nfs/dbraw/zinc/20/59/96/204205996.db2.gz	AYVHBPWULXZMSD-CMWXKVOJSA-N	-1	0	353.425	0.945	40	10		FCCBRM
COC(=O)c1cc2c([n-]1)-c1c(C(=O)OC)cc(C(=O)OC)nc1C(=O)C2=O	ZINC000006482640	204249343	/nfs/dbraw/zinc/24/93/43/204249343.db2.gz	IYEWQFSKJDXIPI-UHFFFAOYSA-N	-1	0	372.289	0.816	40	10		FCCBRM
O=C([O-])CCC(=O)Nc1ccccc1NC=C1C(=O)NC(=S)NC1=O	ZINC000016450458	487591265	/nfs/dbraw/zinc/59/12/65/487591265.db2.gz	SYURLXZBLJIGHF-UHFFFAOYSA-N	-1	0	362.367	0.317	40	10		FCCBRM
O=C1[N-]C(=O)C(=Cc2ccc(O)c(I)c2)C(=O)N1	ZINC000408963500	534784672	/nfs/dbraw/zinc/78/46/72/534784672.db2.gz	ODLWXPLBMGZJQE-UHFFFAOYSA-N	-1	0	358.091	0.746	40	10		FCCBRM
NC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1	ZINC000100987019	488494453	/nfs/dbraw/zinc/49/44/53/488494453.db2.gz	SWGSNYQISNHHMF-MDWZMJQESA-N	-1	0	354.322	0.953	40	10		FCCBRM
CCN(CC)c1cc2[nH]c(=O)[nH]c2cc1NC=C1C(=O)[N-]C(=O)NC1=O	ZINC000408531773	528291480	/nfs/dbraw/zinc/29/14/80/528291480.db2.gz	LODJCJJSDWVSCI-UHFFFAOYSA-N	-1	0	358.358	0.777	40	10		FCCBRM
COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1O[C@H](C)C(=O)[O-]	ZINC000409248346	533441505	/nfs/dbraw/zinc/44/15/05/533441505.db2.gz	QAXAOYDJQXDGAI-SSDOTTSWSA-N	-1	0	350.352	0.461	40	10		FCCBRM
Cn1cnnc1Sc1ccc([N+](=O)[O-])cc1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000059488633	229150464	/nfs/dbraw/zinc/15/04/64/229150464.db2.gz	FKHGVRBIKVODRC-UHFFFAOYSA-N	-1	0	374.338	0.624	40	10		FCCBRM
Cn1ccc(/C=C2/SC(=S)N([C@H](CCC(N)=O)C(=O)[O-])C2=O)c1	ZINC000005374018	204205729	/nfs/dbraw/zinc/20/57/29/204205729.db2.gz	AYVHBPWULXZMSD-ZFZMKPAXSA-N	-1	0	353.425	0.945	40	10		FCCBRM
CN1C(=O)/C(=C\c2ccc(C(=O)N[C@H](CO)C(=O)[O-])cc2)SC1=S	ZINC000005374741	207096960	/nfs/dbraw/zinc/09/69/60/207096960.db2.gz	MMRLHULSRDSILT-VUUNSECVSA-N	-1	0	366.420	0.693	40	10		FCCBRM
COc1cccc(C=C2C(=O)NC(=S)N(C)C2=O)c1O[C@H](C)C(=O)[O-]	ZINC000409249461	533387719	/nfs/dbraw/zinc/38/77/19/533387719.db2.gz	UFOLMYLGCUWDSP-RYGSOJJJSA-N	-1	0	364.379	0.804	40	10		FCCBRM
NC(=O)COc1c(Cl)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000409224999	534333272	/nfs/dbraw/zinc/33/32/72/534333272.db2.gz	NBHGMPNNPPCAFI-UHFFFAOYSA-N	-1	0	358.137	0.607	40	10		FCCBRM
C[C@H]1COC[C@H](C)N1c1ccc([N+](=O)[O-])cc1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000059488772	229151086	/nfs/dbraw/zinc/15/10/86/229151086.db2.gz	INFYAUGMNZHFMH-UWVGGRQHSA-N	-1	0	374.353	0.958	40	10		FCCBRM
Cc1ccc(N2C(=O)C(=CNCC(=O)NCC(=O)[O-])SC2=S)cc1	ZINC000618254741	1183199932	/nfs/dbraw/zinc/19/99/32/1183199932.db2.gz	HPIKINVURKBMHC-WDZFZDKYSA-N	-1	0	365.436	0.992	40	10		FCCBRM
C[C@@H]1COC[C@@H](C)N1c1ccc([N+](=O)[O-])cc1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000059488773	229149956	/nfs/dbraw/zinc/14/99/56/229149956.db2.gz	INFYAUGMNZHFMH-NXEZZACHSA-N	-1	0	374.353	0.958	40	10		FCCBRM
O=C([O-])CNC(=O)CNC=C1SC(=S)N(c2ccccc2)C1=O	ZINC000618255379	1195544333	/nfs/dbraw/zinc/54/43/33/1195544333.db2.gz	ZSJDDCQKWFHJLK-POHAHGRESA-N	-1	0	351.409	0.683	40	10		FCCBRM
CCOc1ccc(N2C(=O)C(=CNNCCO)C(=O)[N-]C2=S)cc1	ZINC000038177877	1245294562	/nfs/dbraw/zinc/29/45/62/1245294562.db2.gz	ZNZIKEBDGKCFGJ-XFXZXTDPSA-N	-1	0	350.400	0.644	40	10		FCCBRM
COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)ccc1O[C@@H](C)C(=O)[O-]	ZINC000008220396	207223544	/nfs/dbraw/zinc/22/35/44/207223544.db2.gz	BIMGELWPYHVGFE-QMEHYBMDSA-N	-1	0	364.379	0.804	40	10		FCCBRM
COc1cccc(C=C2C(=O)NC(=S)NC2=O)c1O[C@@H](C)C(=O)[O-]	ZINC000409248347	533441739	/nfs/dbraw/zinc/44/17/39/533441739.db2.gz	QAXAOYDJQXDGAI-ZETCQYMHSA-N	-1	0	350.352	0.461	40	10		FCCBRM
NC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1	ZINC000000876909	487469762	/nfs/dbraw/zinc/46/97/62/487469762.db2.gz	ACFPAGDMPKRJAC-RIYZIHGNSA-N	-1	0	369.333	0.806	40	10		FCCBRM
CCOc1cc([N+](=O)[O-])cc(C=C2C(=O)NC(=S)N(C)C2=O)c1[O-]	ZINC000408914505	528336298	/nfs/dbraw/zinc/33/62/98/528336298.db2.gz	YETGZVUVQLCKRA-WEVVVXLNSA-N	-1	0	351.340	0.956	40	10		FCCBRM
Cc1ccccc1N1C(=O)C(=CNCCN2CCOCC2)C(=O)[N-]C1=S	ZINC000102705245	1191118826	/nfs/dbraw/zinc/11/88/26/1191118826.db2.gz	SPILQTIEQOCKAG-OWBHPGMISA-N	-1	0	374.466	0.960	40	10		FCCBRM
CN1C(=O)C(=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2[O-])C(=O)N(C)C1=S	ZINC000059139226	530039881	/nfs/dbraw/zinc/03/98/81/530039881.db2.gz	HXDVKOSVKONYBI-UHFFFAOYSA-N	-1	0	366.311	0.807	40	10		FCCBRM
CN1C(=O)[N-]C(=O)/C(=C\NN2C(=O)c3cccc4cccc(c43)C2=O)C1=O	ZINC000408530566	530045665	/nfs/dbraw/zinc/04/56/65/530045665.db2.gz	JFQIZMGVPOLYKL-XYOKQWHBSA-N	-1	0	364.317	0.533	40	10		FCCBRM
Nc1ccc(O)c2c1C(=O)c1c(O)c(S(=O)(=O)[O-])cc(N)c1C2=O	ZINC000003846907	210495049	/nfs/dbraw/zinc/49/50/49/210495049.db2.gz	SPHQXPPVJCWUGX-UHFFFAOYSA-N	-1	0	350.308	0.284	40	10	in-vivo	FCCBRM
O=C1NC(=S)NC(=O)C1=Cc1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000408718006	230014587	/nfs/dbraw/zinc/01/45/87/230014587.db2.gz	AXLQWTNMCOGAPC-UHFFFAOYSA-N	-1	0	372.156	0.977	40	10		FCCBRM
O=c1[nH]cc(S(=O)(=O)[N-]c2nc(-c3ccccc3)cs2)c(=O)[nH]1	ZINC000032554009	487778553	/nfs/dbraw/zinc/77/85/53/487778553.db2.gz	ALFQKNDKTVHIHA-UHFFFAOYSA-N	-1	0	350.381	0.988	40	10		FCCBRM
NC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Br	ZINC000409223633	534338624	/nfs/dbraw/zinc/33/86/24/534338624.db2.gz	HJHNYMVNKGCGRC-UHFFFAOYSA-N	-1	0	368.143	0.063	40	10		FCCBRM
O=c1cc(O)n(-c2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)[n-]1	ZINC000006221787	229147293	/nfs/dbraw/zinc/14/72/93/229147293.db2.gz	VOVJRXDBYMDUHO-UHFFFAOYSA-N	-1	0	373.348	0.359	40	10		FCCBRM
O=C1NC(=S)NC(=O)C1=Cc1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000004690715	229147362	/nfs/dbraw/zinc/14/73/62/229147362.db2.gz	APMGORHIDPSNMJ-UHFFFAOYSA-N	-1	0	372.156	0.977	40	10		FCCBRM
COc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1O[C@@H](C)C(=O)[O-]	ZINC000409241584	533441630	/nfs/dbraw/zinc/44/16/30/533441630.db2.gz	OSSIMSBHCUZNIF-VIFPVBQESA-N	-1	0	362.338	0.981	40	10		FCCBRM
CCn1c2ccc(NC=C3C(=O)[N-]C(=O)N(C)C3=O)cc2n(CC)c1=O	ZINC000408534001	230013472	/nfs/dbraw/zinc/01/34/72/230013472.db2.gz	ULLGHEPMXUZACI-PKNBQFBNSA-N	-1	0	357.370	0.847	40	10		FCCBRM
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)ccc1OCC(=O)[O-]	ZINC000059139502	533717663	/nfs/dbraw/zinc/71/76/63/533717663.db2.gz	UTQUGMPCFKNKDX-UHFFFAOYSA-N	-1	0	364.379	0.757	40	10		FCCBRM
O=c1[nH]c2cc(NC=C3C(=O)[N-]C(=O)NC3=O)c(N3CCCCC3)cc2[nH]1	ZINC000408531606	534784331	/nfs/dbraw/zinc/78/43/31/534784331.db2.gz	OQKUBGWNSHRVJR-UHFFFAOYSA-N	-1	0	370.369	0.921	40	10		FCCBRM
Cn1cnnc1Sc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1[N+](=O)[O-]	ZINC000059488518	229150806	/nfs/dbraw/zinc/15/08/06/229150806.db2.gz	JWEBYKIDQDHVJK-UHFFFAOYSA-N	-1	0	374.338	0.624	40	10		FCCBRM
O=C([O-])c1c(CN2CCOCC2)c(O)c(O)c(O)c1CN1CCOCC1	ZINC000001603614	487470106	/nfs/dbraw/zinc/47/01/06/487470106.db2.gz	ZMAVSUDFEZTXHG-UHFFFAOYSA-N	-1	0	368.386	0.166	40	10		FCCBRM
CN1C(=O)[N-]C(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2N2CCCC2)C1=O	ZINC000408527205	530045675	/nfs/dbraw/zinc/04/56/75/530045675.db2.gz	CZPFSSPMVPXQCW-CMDGGOBGSA-N	-1	0	370.369	0.873	40	10		FCCBRM
COc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1O[C@H](C)C(=O)[O-]	ZINC000409241583	533441378	/nfs/dbraw/zinc/44/13/78/533441378.db2.gz	OSSIMSBHCUZNIF-SECBINFHSA-N	-1	0	362.338	0.981	40	10		FCCBRM
Cn1c(=O)c(-c2[n-][nH]c(=O)c2C=Nc2ncccn2)c(O)c2ccccc21	ZINC000100261105	222240572	/nfs/dbraw/zinc/24/05/72/222240572.db2.gz	ZLUIGLYKZHBKBS-LUAWRHEFSA-N	-1	0	362.349	0.864	40	10		FCCBRM
COc1cc([N+](=O)[O-])cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c1[O-]	ZINC000059139689	533132660	/nfs/dbraw/zinc/13/26/60/533132660.db2.gz	HMMSXKLMNMGIMM-UHFFFAOYSA-N	-1	0	351.340	0.908	40	10		FCCBRM
COc1cccc(C=C2C(=O)NC(=S)N(C)C2=O)c1O[C@@H](C)C(=O)[O-]	ZINC000409249468	533387615	/nfs/dbraw/zinc/38/76/15/533387615.db2.gz	UFOLMYLGCUWDSP-VKHJRQFRSA-N	-1	0	364.379	0.804	40	10		FCCBRM
C[C@@H]1COC[C@H](C)N1c1ccc([N+](=O)[O-])cc1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000059488771	229151502	/nfs/dbraw/zinc/15/15/02/229151502.db2.gz	INFYAUGMNZHFMH-AOOOYVTPSA-N	-1	0	374.353	0.958	40	10		FCCBRM
NC(=O)COc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000409226802	534337111	/nfs/dbraw/zinc/33/71/11/534337111.db2.gz	VQYXIHLMDRTDFQ-UHFFFAOYSA-N	-1	0	368.143	0.063	40	10		FCCBRM
CCOc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc([N+](=O)[O-])c1[O-]	ZINC000408909585	528197240	/nfs/dbraw/zinc/19/72/40/528197240.db2.gz	HFWLYCUNMYSUHB-XBXARRHUSA-N	-1	0	351.340	0.956	40	10		FCCBRM
NC(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1	ZINC000009265686	487523968	/nfs/dbraw/zinc/52/39/68/487523968.db2.gz	SWGSNYQISNHHMF-JYRVWZFOSA-N	-1	0	354.322	0.953	40	10		FCCBRM
O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNNCCO	ZINC000038161273	1245294424	/nfs/dbraw/zinc/29/44/24/1245294424.db2.gz	JIUHRRJOQSDQCC-YFHOEESVSA-N	-1	0	369.175	0.843	40	10		FCCBRM
CN1C(=O)/C(=C\c2ccc(C(=O)N[C@@H](CO)C(=O)[O-])cc2)SC1=S	ZINC000005374740	487488032	/nfs/dbraw/zinc/48/80/32/487488032.db2.gz	MMRLHULSRDSILT-OTXQMUPVSA-N	-1	0	366.420	0.693	40	10		FCCBRM
O=C([O-])CNC(=O)CNC=C1SC(=S)N(Cc2ccco2)C1=O	ZINC000618255178	1183199872	/nfs/dbraw/zinc/19/98/72/1183199872.db2.gz	QNDMLPBMEUNGRY-WTKPLQERSA-N	-1	0	355.397	0.272	40	10		FCCBRM