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-])COc1ccc(Br)cc1C=C1C(=O)NC(=S)NC1=O	ZINC000002751876	212062707	/nfs/dbraw/zinc/06/27/07/212062707.db2.gz	KNULLPDEDJBSLA-UHFFFAOYSA-N	-1	0	385.195	0.827	40	10		GCCBRM
CC(=Cc1ccccc1)C=C1C(=O)NC(=S)N1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000033493148	570526515	/nfs/dbraw/zinc/52/65/15/570526515.db2.gz	IETVIDHQTGNLKO-VQHBBHOASA-N	-1	0	382.401	0.940	40	10		GCCBRM
NS(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1	ZINC000103555849	211618077	/nfs/dbraw/zinc/61/80/77/211618077.db2.gz	XHGFIWXAYGDIGD-JYRVWZFOSA-N	-1	0	390.377	0.501	40	10		GCCBRM
O=C(NCc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)o1)C(=O)Nc1ccccc1	ZINC000409185243	534658480	/nfs/dbraw/zinc/65/84/80/534658480.db2.gz	KMLHNSPCHADOHF-UHFFFAOYSA-N	-1	0	382.332	0.284	40	10		GCCBRM
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=Cn1c(=O)cc([O-])[nH]c1=S	ZINC000104305309	570301205	/nfs/dbraw/zinc/30/12/05/570301205.db2.gz	UPIXJIBLNSDXMQ-PKNBQFBNSA-N	-1	0	386.389	0.470	40	10		GCCBRM
O=C1/C(=C/c2ccc(O)cc2)SC(=S)N1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000001637591	530115201	/nfs/dbraw/zinc/11/52/01/530115201.db2.gz	ROSDZFDGNGNCGS-YHYXMXQVSA-N	-1	0	375.387	0.843	40	10		GCCBRM
CN1C(=O)[N-]C(=O)/C(=C\c2ccc(-c3ccc(S(N)(=O)=O)cc3)o2)C1=O	ZINC000004953883	570419821	/nfs/dbraw/zinc/41/98/21/570419821.db2.gz	CTJITJNPXOSLCL-XYOKQWHBSA-N	-1	0	375.362	0.686	40	10		GCCBRM
Cn1c2cc(NC=C3C(=O)[N-]C(=O)N(C)C3=O)c(N3CCCC3)cc2n(C)c1=O	ZINC000408529150	231051317	/nfs/dbraw/zinc/05/13/17/231051317.db2.gz	ILDVTXXTGXQALT-ZHACJKMWSA-N	-1	0	398.423	0.481	40	10		GCCBRM
CC(=Cc1ccccc1)C=C1C(=O)NC(=S)N1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000005854941	204154302	/nfs/dbraw/zinc/15/43/02/204154302.db2.gz	IETVIDHQTGNLKO-OOHIBURESA-N	-1	0	382.401	0.940	40	10		GCCBRM
O=c1[nH]c2c(ncn2S(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])c(=O)[nH]1	ZINC000005888642	204156457	/nfs/dbraw/zinc/15/64/57/204156457.db2.gz	JAJYJJRDJCFWCU-UHFFFAOYSA-N	-1	0	377.165	0.662	40	10		GCCBRM
CCN(CC)c1cc2c(cc1NC=C1C(=O)[N-]C(=O)NC1=O)n(C)c(=O)n2C	ZINC000408529976	528291494	/nfs/dbraw/zinc/29/14/94/528291494.db2.gz	IIEQBBRGYJWXHF-UHFFFAOYSA-N	-1	0	386.412	0.385	40	10		GCCBRM
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1=Cn1c(=O)cc([O-])[nH]c1=S	ZINC000016958476	570935612	/nfs/dbraw/zinc/93/56/12/570935612.db2.gz	UPIXJIBLNSDXMQ-LUAWRHEFSA-N	-1	0	386.389	0.470	40	10		GCCBRM
Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1	ZINC000018068967	207092772	/nfs/dbraw/zinc/09/27/72/207092772.db2.gz	OKFQVJIRGSPFQA-QZQOTICOSA-N	-1	0	388.369	0.652	40	10		GCCBRM
O=C1[N-]C(=O)C(=Cc2ccc(CNS(=O)(=O)c3ccccc3)o2)C(=O)N1	ZINC000409185774	534784464	/nfs/dbraw/zinc/78/44/64/534784464.db2.gz	PWMWHDZQAIXMPS-UHFFFAOYSA-N	-1	0	375.362	0.508	40	10		GCCBRM
CN(C)c1ccc(/C=c2/[nH]c(=O)/c(=C/c3ccc(N(C)C)cc3)[n-]c2=O)cc1	ZINC000001602317	570585113	/nfs/dbraw/zinc/58/51/13/570585113.db2.gz	YBDCSKNFSXQMSN-LRVMPXQBSA-N	-1	0	376.460	0.853	40	10		GCCBRM
Cn1c2cc(NC=C3C(=O)[N-]C(=O)NC3=O)c(N3CCCC3)cc2n(C)c1=O	ZINC000408527038	231050704	/nfs/dbraw/zinc/05/07/04/231050704.db2.gz	DRXIISMIFBVVNM-UHFFFAOYSA-N	-1	0	384.396	0.139	40	10		GCCBRM
CN1C(=O)/C(=C\c2ccc(C(=O)N[C@H](CC(N)=O)C(=O)[O-])cc2)SC1=S	ZINC000005552871	220880797	/nfs/dbraw/zinc/88/07/97/220880797.db2.gz	VBOSHYRUGKBCTF-VUUNSECVSA-N	-1	0	393.446	0.576	40	10		GCCBRM
O=C([O-])[C@@H](Cc1ccc(O)c(O)c1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000016429281	221361709	/nfs/dbraw/zinc/36/17/09/221361709.db2.gz	SDGYBOWRULNCMT-GFCCVEGCSA-N	-1	0	382.350	0.980	40	10		GCCBRM
CN(C(=O)c1cc(=O)n(-c2ccccc2)[n-]1)[C@@H]1CC[C@@H](N2CCOCC2)[C@@H]1O	ZINC000257280096	209066449	/nfs/dbraw/zinc/06/64/49/209066449.db2.gz	OJKNSYYXLAUNDJ-ZHALLVOQSA-N	-1	0	386.452	0.462	40	10		GCCBRM
CN(C)c1ccc(/C=c2/[n-]c(=O)/c(=C\c3ccc(N(C)C)cc3)[nH]c2=O)cc1	ZINC000005542184	570897693	/nfs/dbraw/zinc/89/76/93/570897693.db2.gz	YBDCSKNFSXQMSN-IWGRKNQJSA-N	-1	0	376.460	0.853	40	10		GCCBRM
NC(=O)C[C@@H](NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)[O-]	ZINC000005374866	570436366	/nfs/dbraw/zinc/43/63/66/570436366.db2.gz	CWDWVLKCCPYESG-CHPNCVJKSA-N	-1	0	393.446	0.333	40	10		GCCBRM
O=C([O-])CN1C(=O)N/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O	ZINC000408588558	231070332	/nfs/dbraw/zinc/07/03/32/231070332.db2.gz	BUZAPPBCSFZUSV-YRNVUSSQSA-N	-1	0	376.325	0.409	40	10		GCCBRM
C=CC=c1c(=CC)c(O)c(C2=NNC(=O)C2=CNc2cc[nH+]cc2)c(=O)n1C	ZINC000100353841	208377442	/nfs/dbraw/zinc/37/74/42/208377442.db2.gz	QGZWFQLFVMXZOT-MZXVRJSKSA-N	-1	0	377.404	0.083	40	10		GCCBRM
CCN(CC)S(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(C)C2=O)cc1	ZINC000408529724	528220740	/nfs/dbraw/zinc/22/07/40/528220740.db2.gz	HTGZUIOFPZTCMN-JLHYYAGUSA-N	-1	0	380.426	0.721	40	10		GCCBRM
NC(=O)C[C@H](NC(=O)CN1C(=O)/C(=C/c2ccccc2)SC1=S)C(=O)[O-]	ZINC000005374863	570436318	/nfs/dbraw/zinc/43/63/18/570436318.db2.gz	CWDWVLKCCPYESG-OYUORYAFSA-N	-1	0	393.446	0.333	40	10		GCCBRM
CN1C(=O)/C(=C\c2ccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])cc2)SC1=S	ZINC000005552867	570445868	/nfs/dbraw/zinc/44/58/68/570445868.db2.gz	VBOSHYRUGKBCTF-OTXQMUPVSA-N	-1	0	393.446	0.576	40	10		GCCBRM
Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000408967019	534142918	/nfs/dbraw/zinc/14/29/18/534142918.db2.gz	PFDKEIWEQGIBQV-UHFFFAOYSA-N	-1	0	388.405	0.491	40	10		GCCBRM
NC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc1	ZINC000409225680	534334742	/nfs/dbraw/zinc/33/47/42/534334742.db2.gz	NOGYULQMDZUZAH-OQLLNIDSSA-N	-1	0	381.344	0.923	40	10		GCCBRM
CC(=Cc1ccccc1)C=C1C(=O)NC(=S)N1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000005502710	570443589	/nfs/dbraw/zinc/44/35/89/570443589.db2.gz	IETVIDHQTGNLKO-DOLWDEDMSA-N	-1	0	382.401	0.940	40	10		GCCBRM
Cn1c2cc(Br)c(NC=C3C(=O)[N-]C(=O)NC3=O)cc2n(C)c1=O	ZINC000408536051	231054317	/nfs/dbraw/zinc/05/43/17/231054317.db2.gz	VLPPLHPSRFXNDF-UHFFFAOYSA-N	-1	0	394.185	0.301	40	10		GCCBRM
O=C1/C(=C\c2ccc(O)cc2)SC(=S)N1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000017223589	207088501	/nfs/dbraw/zinc/08/85/01/207088501.db2.gz	ROSDZFDGNGNCGS-BJMVGYQFSA-N	-1	0	375.387	0.843	40	10		GCCBRM
O=C([O-])[C@H](Cc1ccc(O)c(O)c1)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000016429284	221361574	/nfs/dbraw/zinc/36/15/74/221361574.db2.gz	SDGYBOWRULNCMT-LBPRGKRZSA-N	-1	0	382.350	0.980	40	10		GCCBRM
NC(=O)COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)c1	ZINC000409218887	534340703	/nfs/dbraw/zinc/34/07/03/534340703.db2.gz	IIAOBDDDTXKRDE-DHDCSXOGSA-N	-1	0	381.344	0.923	40	10		GCCBRM
Cn1c2cc(NC=C3C(=O)[N-]C(=O)NC3=O)c(N3CCCCC3)cc2n(C)c1=O	ZINC000408533333	231052139	/nfs/dbraw/zinc/05/21/39/231052139.db2.gz	RYAPOYFEWZNCDN-UHFFFAOYSA-N	-1	0	398.423	0.529	40	10		GCCBRM
CC(=Cc1ccccc1)C=C1C(=O)NC(=S)N1C=C1C(=O)[N-]C(=O)NC1=O	ZINC000017223221	207088407	/nfs/dbraw/zinc/08/84/07/207088407.db2.gz	IETVIDHQTGNLKO-SAJCGKLUSA-N	-1	0	382.401	0.940	40	10		GCCBRM
CC1=NN(c2ccc(C(=O)[O-])cc2)C(=O)/C1=C/c1c(C)n(C)c(=O)n(C)c1=O	ZINC000006674429	570487546	/nfs/dbraw/zinc/48/75/46/570487546.db2.gz	BUBZUKLVOSYYNX-NTEUORMPSA-N	-1	0	382.376	0.897	40	10		GCCBRM
CCn1c2cc(NC=C3C(=O)[N-]C(=O)NC3=O)c([N+](=O)[O-])cc2n(CC)c1=O	ZINC000408535026	231053991	/nfs/dbraw/zinc/05/39/91/231053991.db2.gz	XFHAHMVVEYKDBD-UHFFFAOYSA-N	-1	0	388.340	0.413	40	10		GCCBRM
CC(C)C(=O)N[C@H]1CCN(C(=O)c2cc(=O)n(-c3ccccc3)[n-]2)CC[C@@H]1O	ZINC000257283869	570775404	/nfs/dbraw/zinc/77/54/04/570775404.db2.gz	PAFUHHOYMBXXGE-RDJZCZTQSA-N	-1	0	386.452	0.903	40	10		GCCBRM