smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=S(=O)(N=C1CCCN1)c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1	ZINC000021475804	527161169	/nfs/dbraw/zinc/16/11/69/527161169.db2.gz	VNPMTPJFCCMMLP-UHFFFAOYSA-N	-1	1	437.499	1.729	50	30		IDEAMM
COc1ccccc1N1C(=O)C(=NNc2ccc(S(=O)(=O)[O-])cc2)C(=O)NC1=S	ZINC000016309579	556599170	/nfs/dbraw/zinc/59/91/70/556599170.db2.gz	OQIBHKZPNUFRPQ-ZHZULCJRSA-N	-1	1	434.455	1.998	50	30		IDEAMM
C=CCN1C(=O)NC(=O)/C(=C\c2cc(Br)c(OCC(=O)[O-])c(OC)c2)C1=O	ZINC000033349142	557122313	/nfs/dbraw/zinc/12/23/13/557122313.db2.gz	WTOGCOKBIJZSSF-BJMVGYQFSA-N	-1	1	439.218	1.569	50	30		IDEAMM
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(I)c1OCC#N	ZINC000003771655	555946376	/nfs/dbraw/zinc/94/63/76/555946376.db2.gz	CPGHNFDQBRCVEY-UHFFFAOYSA-N	-1	1	443.222	1.116	50	30		IDEAMM
Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4ccc(C#N)cc4)cc32)no1	ZINC000046145536	557044036	/nfs/dbraw/zinc/04/40/36/557044036.db2.gz	FABBCYSNAKSRSP-UHFFFAOYSA-N	-1	1	425.426	1.976	50	30		IDEAMM
C#CCOc1c(I)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OCC	ZINC000002970745	557134421	/nfs/dbraw/zinc/13/44/21/557134421.db2.gz	WCKKLJHPQIRFFQ-UHFFFAOYSA-N	-1	1	440.193	1.451	50	30		IDEAMM
C#CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OCC	ZINC000002970745	557134423	/nfs/dbraw/zinc/13/44/23/557134423.db2.gz	WCKKLJHPQIRFFQ-UHFFFAOYSA-N	-1	1	440.193	1.451	50	30		IDEAMM
CC(=O)Nc1nc(NC(C)=O)nc(NC([O-])=NS(=O)(=O)c2ccccc2Cl)n1	ZINC000026952167	557252199	/nfs/dbraw/zinc/25/21/99/557252199.db2.gz	MZPGJLZRVHYSSW-UHFFFAOYSA-N	-1	1	427.830	1.157	50	30		IDEAMM
CC(=O)Nc1nc(NC(C)=O)nc(NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)n1	ZINC000026952167	557252204	/nfs/dbraw/zinc/25/22/04/557252204.db2.gz	MZPGJLZRVHYSSW-UHFFFAOYSA-N	-1	1	427.830	1.157	50	30		IDEAMM
CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@@]2(O)C(=O)OC)cc1	ZINC000001085818	568657522	/nfs/dbraw/zinc/65/75/22/568657522.db2.gz	VDJASVNLMIFWGH-JOCHJYFZSA-N	-1	1	425.393	1.767	50	30		IDEAMM
C=CCOc1c(I)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000002920446	569425396	/nfs/dbraw/zinc/42/53/96/569425396.db2.gz	GMFGMELQHVLHMV-UHFFFAOYSA-N	-1	1	444.250	1.779	50	30		IDEAMM
O=c1[nH]c2ccc(S(=O)(=O)[N-]c3cccc(S(=O)(=O)N=C4CCCN4)c3)cc2[nH]1	ZINC000032686437	556432378	/nfs/dbraw/zinc/43/23/78/556432378.db2.gz	NYOCWPRLJYECJC-UHFFFAOYSA-N	-1	1	435.487	1.128	50	30		IDEAMM
Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)[N-]c4cccc(C#N)c4)cc32)no1	ZINC000046145540	557044025	/nfs/dbraw/zinc/04/40/25/557044025.db2.gz	MFOPYBFWNAOGGX-UHFFFAOYSA-N	-1	1	425.426	1.976	50	30		IDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@H](c3ccc(OC)cc3OC)C2)c1=O	ZINC000101764758	557297899	/nfs/dbraw/zinc/29/78/99/557297899.db2.gz	SHLYJDIJMYQJLC-HNNXBMFYSA-N	-1	1	428.445	1.533	50	30		IDEAMM
C=CCN1C(=O)/C(=C\c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)[N-]C1=S	ZINC000008722747	568816121	/nfs/dbraw/zinc/81/61/21/568816121.db2.gz	VGDNNWLSLHIDPC-ATVHPVEESA-N	-1	1	438.509	1.313	50	30		IDEAMM
C=CCN1C(=O)NC(=O)/C(=C/c2cc(Br)c(OCC(=O)[O-])c(OC)c2)C1=O	ZINC000002154432	568834648	/nfs/dbraw/zinc/83/46/48/568834648.db2.gz	WTOGCOKBIJZSSF-YHYXMXQVSA-N	-1	1	439.218	1.569	50	30		IDEAMM
Cc1[nH]c(=O)[nH]c(=O)c1C=Nn1cc([O-])c(-c2nc(-c3ccc(Cl)cc3)cs2)c1N	ZINC000013570787	525401729	/nfs/dbraw/zinc/40/17/29/525401729.db2.gz	UEBMAMPXZMVGPU-GEVRCRHISA-N	-1	1	442.888	1.695	50	30		IDEAMM
N#Cc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)cc1	ZINC000031773065	569457330	/nfs/dbraw/zinc/45/73/30/569457330.db2.gz	BRJBZXSWVVNUQE-KRWDZBQOSA-N	-1	1	440.524	1.320	50	30		IDEAMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OCC(N)=O)c(OCC)c1)CC(=O)N2	ZINC000021784635	518336572	/nfs/dbraw/zinc/33/65/72/518336572.db2.gz	OBDMUZFPMKWFKX-LBPRGKRZSA-N	-1	1	428.470	1.232	50	30		IDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@@H](c3ccc(OC)c(OC)c3OC)C2)c1=O	ZINC000101456152	557286745	/nfs/dbraw/zinc/28/67/45/557286745.db2.gz	OZOFYWYAJZUZHA-CQSZACIVSA-N	-1	1	444.444	1.152	50	30		IDEAMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OCC(N)=O)c(OCC)c1)CC(=O)N2	ZINC000021784639	518337475	/nfs/dbraw/zinc/33/74/75/518337475.db2.gz	OBDMUZFPMKWFKX-GFCCVEGCSA-N	-1	1	428.470	1.232	50	30		IDEAMM
C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(OCC(N)=O)c(OCC)c1)CC(=O)N2	ZINC000021784627	519081234	/nfs/dbraw/zinc/08/12/34/519081234.db2.gz	HEPZQBHVBHWLGQ-LBPRGKRZSA-N	-1	1	430.486	1.785	50	30		IDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@@H](c3ccc(OC)cc3OC)C2)c1=O	ZINC000101764761	568621163	/nfs/dbraw/zinc/62/11/63/568621163.db2.gz	SHLYJDIJMYQJLC-OAHLLOKOSA-N	-1	1	428.445	1.533	50	30		IDEAMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(OCC(N)=O)c(OCC)c1)CC(=O)N2	ZINC000021784631	519081654	/nfs/dbraw/zinc/08/16/54/519081654.db2.gz	HEPZQBHVBHWLGQ-GFCCVEGCSA-N	-1	1	430.486	1.785	50	30		IDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@H](c3ccc(OC)c(OC)c3OC)C2)c1=O	ZINC000101456150	557286592	/nfs/dbraw/zinc/28/65/92/557286592.db2.gz	OZOFYWYAJZUZHA-AWEZNQCLSA-N	-1	1	444.444	1.152	50	30		IDEAMM
N#Cc1cccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)c1	ZINC000031773058	569457299	/nfs/dbraw/zinc/45/72/99/569457299.db2.gz	JDRVJZYGPSXALJ-QGZVFWFLSA-N	-1	1	440.524	1.320	50	30		IDEAMM
C=CCNC(=O)COC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1	ZINC000009315532	569522137	/nfs/dbraw/zinc/52/21/37/569522137.db2.gz	AEPJZBDCLYIMJU-INIZCTEOSA-N	-1	1	444.513	1.568	50	30		IDEAMM
O=C1[N-]C(=S)NC(=O)/C1=N\Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1	ZINC000002546188	555786919	/nfs/dbraw/zinc/78/69/19/555786919.db2.gz	DYMRQWPYFCBFCH-UHFFFAOYSA-N	-1	1	429.483	1.577	50	30		IDEAMM
O=C1[N-]C(=S)NC(=O)/C1=N/Nc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1	ZINC000002546188	555786920	/nfs/dbraw/zinc/78/69/20/555786920.db2.gz	DYMRQWPYFCBFCH-UHFFFAOYSA-N	-1	1	429.483	1.577	50	30		IDEAMM
COc1ccccc1CNC(=O)C[C@H](CN1CCN(c2ncccc2C#N)CC1)C(=O)[O-]	ZINC000071281780	556726464	/nfs/dbraw/zinc/72/64/64/556726464.db2.gz	VSEOONOIVNETLT-LJQANCHMSA-N	-1	1	437.500	1.491	50	30		IDEAMM
C=CCN1C(=O)C(=CNC[C@@H]2c3c(cc4c(c3OC)OCO4)CC[N@@H+]2C)C(=O)NC1=S	ZINC000101229035	557263752	/nfs/dbraw/zinc/26/37/52/557263752.db2.gz	OVRNIVRDIZVVTQ-KADHNRKRSA-N	-1	1	444.513	1.267	50	30		IDEAMM
CCOC(=O)c1ccc(N2C(=O)C([O-])=C(C(=O)c3ccccc3)[C@]2(O)C(=O)OC)cc1	ZINC000001085819	568657514	/nfs/dbraw/zinc/65/75/14/568657514.db2.gz	VDJASVNLMIFWGH-QFIPXVFZSA-N	-1	1	425.393	1.767	50	30		IDEAMM
N#Cc1c(N2CCOCC2)nc(N)c2c(N)nc3c(c([O-])cn3CCc3ccccc3)c12	ZINC000025572836	568736189	/nfs/dbraw/zinc/73/61/89/568736189.db2.gz	GWSOXDSVBSIZGG-UHFFFAOYSA-N	-1	1	429.484	1.748	50	30		IDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O	ZINC000101455725	557285936	/nfs/dbraw/zinc/28/59/36/557285936.db2.gz	JCCSIAGNKJJXLW-AWEZNQCLSA-N	-1	1	444.444	1.152	50	30		IDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@H](c3cc(OC)ccc3OC)C2)c1=O	ZINC000101764728	557297803	/nfs/dbraw/zinc/29/78/03/557297803.db2.gz	HAYRSEPXHVSYAG-HNNXBMFYSA-N	-1	1	428.445	1.533	50	30		IDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(=O)CC)[C@@H](c3cc(OC)ccc3OC)C2)c1=O	ZINC000101764732	557297845	/nfs/dbraw/zinc/29/78/45/557297845.db2.gz	HAYRSEPXHVSYAG-OAHLLOKOSA-N	-1	1	428.445	1.533	50	30		IDEAMM
C#CCOc1c(I)cc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000019635286	568854925	/nfs/dbraw/zinc/85/49/25/568854925.db2.gz	KEEJSKXZMOCNQU-UHFFFAOYSA-N	-1	1	442.234	1.226	50	30		IDEAMM
COc1ccccc1CNC(=O)C[C@@H](CN1CCN(c2ncccc2C#N)CC1)C(=O)[O-]	ZINC000071281778	569573709	/nfs/dbraw/zinc/57/37/09/569573709.db2.gz	VSEOONOIVNETLT-IBGZPJMESA-N	-1	1	437.500	1.491	50	30		IDEAMM
Cn1c2cc([N-]S(=O)(=O)c3cccc(C#N)c3)c(N3CCOCC3)cc2n(C)c1=O	ZINC000008605459	132287270	/nfs/dbraw/zinc/28/72/70/132287270.db2.gz	XOFCBILNXKOCJX-UHFFFAOYSA-N	-1	1	427.486	1.386	50	30		IDEAMM
O=C1Cc2cc(S(=O)(=O)[N-]c3cccc(S(=O)(=O)N=C4CCCN4)c3)ccc2N1	ZINC000022130805	527036653	/nfs/dbraw/zinc/03/66/53/527036653.db2.gz	YWMOVZVFWMMUPI-UHFFFAOYSA-N	-1	1	434.499	1.453	50	30		IDEAMM
COc1cc(OC)nc(NC([O-])=NS(=O)(=O)c2ncccc2OCC(F)(F)F)n1	ZINC000013831539	556316856	/nfs/dbraw/zinc/31/68/56/556316856.db2.gz	AIMMSOZBPYFASU-UHFFFAOYSA-N	-1	1	437.356	1.545	50	30	in-vitro	IDEAMM
COc1cc(OC)nc(NC(=O)[N-]S(=O)(=O)c2ncccc2OCC(F)(F)F)n1	ZINC000013831539	556316861	/nfs/dbraw/zinc/31/68/61/556316861.db2.gz	AIMMSOZBPYFASU-UHFFFAOYSA-N	-1	1	437.356	1.545	50	30	in-vitro	IDEAMM
C=CCn1c(Cc2csc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)n2)n[n-]c1=S	ZINC000023041843	568859200	/nfs/dbraw/zinc/85/92/00/568859200.db2.gz	DCTOQDDDSMYJAC-SFHVURJKSA-N	-1	1	447.546	1.833	50	30		IDEAMM
CC(C)(C)OC(=O)N[C@@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)ON1C(=O)CCC1=O	ZINC000071788024	518835609	/nfs/dbraw/zinc/83/56/09/518835609.db2.gz	IAMVVSHTWIUKAP-JTQLQIEISA-N	-1	1	439.387	1.336	50	30		IDEAMM
C=CCNS(=O)(=O)c1cc(C(=O)OCc2cc(=O)[n-]c(SC)n2)ccc1Cl	ZINC000009512580	518956134	/nfs/dbraw/zinc/95/61/34/518956134.db2.gz	INSRFRJBMFBFFV-UHFFFAOYSA-N	-1	1	429.907	1.967	50	30		IDEAMM
C=CCn1c(Cc2csc(NC(=O)CN3C(=O)N[C@](C)(C4CC4)C3=O)n2)n[n-]c1=S	ZINC000023041844	568859298	/nfs/dbraw/zinc/85/92/98/568859298.db2.gz	DCTOQDDDSMYJAC-GOSISDBHSA-N	-1	1	447.546	1.833	50	30		IDEAMM
N#Cc1ccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@@H]3CCS(=O)(=O)C3)c2)cc1	ZINC000031773063	569457310	/nfs/dbraw/zinc/45/73/10/569457310.db2.gz	BRJBZXSWVVNUQE-QGZVFWFLSA-N	-1	1	440.524	1.320	50	30		IDEAMM
C=CCNC(=O)c1ccccc1NC(=O)CCc1c(C)nc(N2CCOCC2)[n-]c1=O	ZINC000023022595	568859215	/nfs/dbraw/zinc/85/92/15/568859215.db2.gz	WVXQMRGSSKRPFT-UHFFFAOYSA-N	-1	1	425.489	1.402	50	30		IDEAMM
C=CCn1c(=O)[nH]c([O-])c(C2=NN(C(C)=O)[C@@H](c3cc(OC)c(OC)c(OC)c3)C2)c1=O	ZINC000101455727	557286401	/nfs/dbraw/zinc/28/64/01/557286401.db2.gz	JCCSIAGNKJJXLW-CQSZACIVSA-N	-1	1	444.444	1.152	50	30		IDEAMM
C=CCOc1c(I)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OC	ZINC000002058182	568834433	/nfs/dbraw/zinc/83/44/33/568834433.db2.gz	NHLNHUGPIGAULS-UHFFFAOYSA-N	-1	1	428.182	1.614	50	30		IDEAMM
C=CCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OC	ZINC000002058182	568834434	/nfs/dbraw/zinc/83/44/34/568834434.db2.gz	NHLNHUGPIGAULS-UHFFFAOYSA-N	-1	1	428.182	1.614	50	30		IDEAMM
C=CCN1C(=O)/C(=C\c2cc(I)c(O)c(OC)c2)C(=O)[N-]C1=S	ZINC000015722706	568828681	/nfs/dbraw/zinc/82/86/81/568828681.db2.gz	MSZBKRAPNJJVFX-UITAMQMPSA-N	-1	1	444.250	1.818	50	30		IDEAMM
NC(N)=NS(=O)(=O)c1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])c3cccnc32)cc1	ZINC000006445351	568907328	/nfs/dbraw/zinc/90/73/28/568907328.db2.gz	GTYBLSKWYGTUSB-UHFFFAOYSA-N	-1	1	431.390	1.757	50	30		IDEAMM
N#Cc1cccc([N-]S(=O)(=O)c2cccc(S(=O)(=O)[C@H]3CCS(=O)(=O)C3)c2)c1	ZINC000031773061	569457313	/nfs/dbraw/zinc/45/73/13/569457313.db2.gz	JDRVJZYGPSXALJ-KRWDZBQOSA-N	-1	1	440.524	1.320	50	30		IDEAMM
C=CCNC(=O)COC(=O)c1ccc(NC(=O)Cc2sc(N3CCCC3)nc2[O-])cc1	ZINC000009315530	569522156	/nfs/dbraw/zinc/52/21/56/569522156.db2.gz	AEPJZBDCLYIMJU-MRXNPFEDSA-N	-1	1	444.513	1.568	50	30		IDEAMM
C=CCNC(=O)COC(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000003319105	518894606	/nfs/dbraw/zinc/89/46/06/518894606.db2.gz	FDEMUQFAPTZOMS-UHFFFAOYSA-N	-1	1	432.454	1.718	50	30		IDEAMM
O=C1CCc2cc(S(=O)(=O)[N-]c3cccc(S(=O)(=O)N=C4CCCN4)c3)ccc2N1	ZINC000021902400	526999808	/nfs/dbraw/zinc/99/98/08/526999808.db2.gz	GOXWAJYCVWUPHJ-UHFFFAOYSA-N	-1	1	448.526	1.843	50	30		IDEAMM
N#Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)CCN3C(=O)CNC3=O)cc2)cc1	ZINC000040139093	569490848	/nfs/dbraw/zinc/49/08/48/569490848.db2.gz	VRSJWVKJKJBDRU-UHFFFAOYSA-N	-1	1	427.442	1.239	50	30		IDEAMM
COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)N=C([O-])Nc1nc(Cl)cc(OC)n1	ZINC000004015288	569458117	/nfs/dbraw/zinc/45/81/17/569458117.db2.gz	QVSBTMBFSDEXRU-UHFFFAOYSA-N	-1	1	445.797	1.548	50	30		IDEAMM
COC(=O)c1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(=O)Nc1nc(Cl)cc(OC)n1	ZINC000004015288	569458118	/nfs/dbraw/zinc/45/81/18/569458118.db2.gz	QVSBTMBFSDEXRU-UHFFFAOYSA-N	-1	1	445.797	1.548	50	30		IDEAMM