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-])C(=O)C(N=Nc1ccccc1)=C([O-])c1ccc(Br)cc1	ZINC000002968418	654439360	/nfs/dbraw/zinc/43/93/60/654439360.db2.gz	ORNYUWIOQJVTOU-CPNJWEJPSA-N	-2	0	375.178	2.754	50	30		GFEARL
N#Cc1cccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2Br)c1	ZINC000097150723	206124505	/nfs/dbraw/zinc/12/45/05/206124505.db2.gz	NLIDJQQBOSZQJH-UHFFFAOYSA-N	-2	0	381.207	2.820	50	30		GFEARL
O=C([O-])C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(=O)[O-]	ZINC000095719241	527549853	/nfs/dbraw/zinc/54/98/53/527549853.db2.gz	QYCPVKMFWNBDPV-UHFFFAOYSA-N	-2	0	390.076	2.967	50	30		GFEARL
C=CCN(c1ccc(C(=O)[O-])cc1)S(=O)(=O)c1ccc(/C=C/C(=O)[O-])cc1	ZINC000002674827	570273696	/nfs/dbraw/zinc/27/36/96/570273696.db2.gz	VAIKOWDWXAKPLX-LFYBBSHMSA-N	-2	0	387.413	2.864	50	30		GFEARL
C=CCn1c(=O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2[O-])c([O-])c2ccccc21	ZINC000006073580	209143313	/nfs/dbraw/zinc/14/33/13/209143313.db2.gz	WHAVTEWDJRTXLP-UHFFFAOYSA-N	-2	0	381.344	2.759	50	30		GFEARL
CC1(C)Cc2nc(-c3ccccc3)nc(N=NC(CCC(=O)[O-])C(=O)[O-])c2CO1	ZINC000005266106	570533001	/nfs/dbraw/zinc/53/30/01/570533001.db2.gz	AGWOIDOZGQTGLS-UCQKPKSFSA-N	-2	0	398.419	2.712	50	30		GFEARL
Cc1ccc(N2C(=O)C(=CNc3ccc(C(=O)[O-])cc3C)C(=O)[N-]C2=S)cc1	ZINC000001095340	209300244	/nfs/dbraw/zinc/30/02/44/209300244.db2.gz	KUFFTQZDPCPLJI-LKKXKRCMSA-N	-2	0	395.440	2.768	50	30		GFEARL
COC(=O)C[C@H](c1ccc(C(=O)[O-])cc1)C1=C([O-])C(=O)c2ccccc2C1=O	ZINC000217655975	533708180	/nfs/dbraw/zinc/70/81/80/533708180.db2.gz	ZZJHGLUCZPHJDO-OAHLLOKOSA-N	-2	0	380.352	2.923	50	30		GFEARL
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3C)o2)C(=O)NC1=S	ZINC000001014862	212100257	/nfs/dbraw/zinc/10/02/57/212100257.db2.gz	CCDYBBZIZVDPAD-XNTDXEJSSA-N	-2	0	396.424	2.766	50	30		GFEARL
COc1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2OCC(=O)[O-])cc1	ZINC000005908280	204157804	/nfs/dbraw/zinc/15/78/04/204157804.db2.gz	RDRYRCVNYRVVSF-VXLYETTFSA-N	-2	0	384.417	2.962	50	30		GFEARL
COc1cccc(-c2n[n-]c(=S)n2N=Cc2ccccc2OCC(=O)[O-])c1	ZINC000006007360	204161228	/nfs/dbraw/zinc/16/12/28/204161228.db2.gz	KFSHZIDMMUCWOX-VXLYETTFSA-N	-2	0	384.417	2.962	50	30		GFEARL
C#Cc1cccc([N-]S(=O)(=O)c2cc(/C=C/C(=O)[O-])cc(OC)c2OC)c1	ZINC000022408431	518366903	/nfs/dbraw/zinc/36/69/03/518366903.db2.gz	KJIWAQQSMJOTMN-CMDGGOBGSA-N	-2	0	387.413	2.584	50	30		GFEARL
Cc1ccc(N2C(=O)C(=CNc3ccc(C(=O)[O-])cc3C)C(=O)[N-]C2=S)cc1	ZINC000004740741	204072493	/nfs/dbraw/zinc/07/24/93/204072493.db2.gz	KUFFTQZDPCPLJI-SBUZPKSBSA-N	-2	0	395.440	2.768	50	30		GFEARL
C=CCn1c(=O)c(C(=O)Nc2cc([N+](=O)[O-])ccc2[O-])c([O-])c2ccccc21	ZINC000100502053	519152090	/nfs/dbraw/zinc/15/20/90/519152090.db2.gz	AXZJVWGTQMKDNU-UHFFFAOYSA-N	-2	0	381.344	2.759	50	30		GFEARL
N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])cn(-c2ccccc2C(=O)[O-])c1=O	ZINC000014141230	570293253	/nfs/dbraw/zinc/29/32/53/570293253.db2.gz	CLXIUZJIDYPPLC-UHFFFAOYSA-N	-2	0	394.770	2.997	50	30		GFEARL
COC(=O)C[C@@H](c1ccc(C(=O)[O-])cc1)C1=C([O-])C(=O)c2ccccc2C1=O	ZINC000217656056	533614415	/nfs/dbraw/zinc/61/44/15/533614415.db2.gz	ZZJHGLUCZPHJDO-HNNXBMFYSA-N	-2	0	380.352	2.923	50	30		GFEARL
C#Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)[O-])sc2Br)c1	ZINC000032589741	518366857	/nfs/dbraw/zinc/36/68/57/518366857.db2.gz	QYWUFKRBJNDKGI-UHFFFAOYSA-N	-2	0	386.248	2.991	50	30		GFEARL
C=CCn1c(=O)c(C(=O)NCc2ccc(C(=O)[O-])cc2)c([O-])c2ccccc21	ZINC000101253671	570817633	/nfs/dbraw/zinc/81/76/33/570817633.db2.gz	NAPZBANMNOVITR-UHFFFAOYSA-N	-2	0	378.384	2.521	50	30		GFEARL
C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(C)c1C	ZINC000005135078	206228763	/nfs/dbraw/zinc/22/87/63/206228763.db2.gz	ZLHPCZASWFIHQS-UHFFFAOYSA-N	-2	0	388.445	2.718	50	30		GFEARL
C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C1=O	ZINC000004690556	209140581	/nfs/dbraw/zinc/14/05/81/209140581.db2.gz	GEZMHRFAVFIWAL-XNTDXEJSSA-N	-2	0	380.356	2.601	50	30		GFEARL
N#Cc1ccc2c(c1)nc1c3ccc(C(=O)[O-])c4c(C(=O)[O-])ccc(c(=O)n21)c34	ZINC000005125441	570420881	/nfs/dbraw/zinc/42/08/81/570420881.db2.gz	RITWSFBPSKGAGF-UHFFFAOYSA-N	-2	0	383.319	2.860	50	30		GFEARL
O=C([O-])c1ccccc1NC1=CC(=O)C(Nc2ccccc2C(=O)[O-])=CC1=O	ZINC000001228526	209316088	/nfs/dbraw/zinc/31/60/88/209316088.db2.gz	ZICRATSMKAPMHF-UHFFFAOYSA-N	-2	0	378.340	2.527	50	30		GFEARL
Cc1cc(C)c(N=C(c2nnn[n-]2)c2c([O-])c3ccccc3n(C)c2=O)c(C)c1	ZINC000252623268	571034856	/nfs/dbraw/zinc/03/48/56/571034856.db2.gz	ONOSCWKNALASDV-UHFFFAOYSA-N	-2	0	388.431	2.852	50	30		GFEARL
O=C([O-])CN1C(=O)C(=O)C(=C([O-])c2ccc(Cl)cc2)[C@@H]1c1ccc(F)cc1	ZINC000009089312	221069894	/nfs/dbraw/zinc/06/98/94/221069894.db2.gz	YXWDQCYJQWNZPI-UYTDBDHRSA-N	-2	0	389.766	2.985	50	30		GFEARL
C=CCn1c(=O)c(C(=O)Nc2ccc([N+](=O)[O-])cc2[O-])c([O-])c2ccccc21	ZINC000100502058	519151653	/nfs/dbraw/zinc/15/16/53/519151653.db2.gz	SQOWMNFAFNRMAQ-UHFFFAOYSA-N	-2	0	381.344	2.759	50	30		GFEARL
O=C(/C=C/N1CCN(/C=C/C(=O)c2ccccc2[O-])CC1)c1ccccc1[O-]	ZINC000071769632	527597416	/nfs/dbraw/zinc/59/74/16/527597416.db2.gz	SPRMQRGIDPGRNZ-WGDLNXRISA-N	-2	0	378.428	2.808	50	30		GFEARL