smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCC[C@H]1O[C@H](CC(=O)[O-])CC2=C1C(=O)c1c([O-])cccc1C2=O	ZINC000015217873	283988905	/nfs/dbraw/zinc/98/89/05/283988905.db2.gz	XWXZEYLPRXYHQC-TVQRCGJNSA-N	-2	3	330.336	2.500	40	30	in-vitro	EFEBHL
N#Cc1cccc([C@H](NCCc2cccc(F)c2)P(=O)([O-])[O-])c1	ZINC000012998745	207263663	/nfs/dbraw/zinc/26/36/63/207263663.db2.gz	KWWLXVFHVDONPA-MRXNPFEDSA-N	-2	3	334.287	2.706	40	30		EFEBHL
Cc1ccc2nc3[n-]c(NN=Cc4ccc(O)cc4[O-])nnc-3c2c1	ZINC000004577677	210224772	/nfs/dbraw/zinc/22/47/72/210224772.db2.gz	OJSVJVMPIUCBLQ-QGMBQPNBSA-N	-2	3	334.339	2.672	40	30		EFEBHL
O=C([O-])C[C@@H](S/C(=N\[C@H]1CC=CCC1)N1CCCCC1)C(=O)[O-]	ZINC000034798409	304074244	/nfs/dbraw/zinc/07/42/44/304074244.db2.gz	CAESNQJXRTYTJX-UXCNFHJLSA-N	-2	3	340.445	2.598	40	30		EFEBHL
Cc1cccc2c3nnc(NN=Cc4ccc(O)cc4[O-])[n-]c-3nc21	ZINC000015015563	471885833	/nfs/dbraw/zinc/88/58/33/471885833.db2.gz	XXNXEADEOBPZIE-QGMBQPNBSA-N	-2	3	334.339	2.672	40	30		EFEBHL
COc1ccc(CCN[C@@H](c2ccc(C#N)cc2)P(=O)([O-])[O-])cc1	ZINC000012949492	295121244	/nfs/dbraw/zinc/12/12/44/295121244.db2.gz	KNQNRJFWNMQEKV-QGZVFWFLSA-N	-2	3	346.323	2.575	40	30		EFEBHL
O=C([O-])C(=O)C=C([O-])c1ccc(Br)c(Br)c1	ZINC000106679561	472881670	/nfs/dbraw/zinc/88/16/70/472881670.db2.gz	JKJIYBBDTVEGTF-WTKPLQERSA-N	-2	3	349.962	2.921	40	30		EFEBHL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(O)c(C(=O)[O-])c1	ZINC000100149976	219092267	/nfs/dbraw/zinc/09/22/67/219092267.db2.gz	HPQMWIYHQNDKNK-RPJLVFAOSA-N	-2	3	337.335	2.832	40	30		EFEBHL
O=C([O-])C[C@@H](S/C(=N/[C@H]1C=CCCC1)N1CCCCC1)C(=O)[O-]	ZINC000016138029	304074182	/nfs/dbraw/zinc/07/41/82/304074182.db2.gz	ISEWGGUUYPUOIZ-AHIOURIWSA-N	-2	3	340.445	2.598	40	30		EFEBHL
O=C([O-])C[C@H](S/C(=N/[C@@H]1C=CCCC1)N1CCCCC1)C(=O)[O-]	ZINC000005290060	304082233	/nfs/dbraw/zinc/08/22/33/304082233.db2.gz	ISEWGGUUYPUOIZ-MSPKJWORSA-N	-2	3	340.445	2.598	40	30		EFEBHL
O=C([O-])C[C@H](S/C(=N\[C@@H]1CC=CCC1)N1CCCCC1)C(=O)[O-]	ZINC000034798408	304082272	/nfs/dbraw/zinc/08/22/72/304082272.db2.gz	CAESNQJXRTYTJX-FGQLKYCASA-N	-2	3	340.445	2.598	40	30		EFEBHL
O=C([O-])C[C@@H](S/C(=N\[C@@H]1CC=CCC1)N1CCCCC1)C(=O)[O-]	ZINC000034798410	304074315	/nfs/dbraw/zinc/07/43/15/304074315.db2.gz	CAESNQJXRTYTJX-SDGVZRARSA-N	-2	3	340.445	2.598	40	30		EFEBHL
[S-][C@@H]1N=C(c2ccccc2)N2[C@@H]([S-])N=C(c3ccccc3)N12	ZINC000017147726	471957202	/nfs/dbraw/zinc/95/72/02/471957202.db2.gz	QABJPBWDVZHRSP-IYBDPMFKSA-N	-2	3	326.450	2.853	40	30		EFEBHL
N#Cc1cccc([C@@H](NCCc2cccc(F)c2)P(=O)([O-])[O-])c1	ZINC000012998747	471811299	/nfs/dbraw/zinc/81/12/99/471811299.db2.gz	KWWLXVFHVDONPA-INIZCTEOSA-N	-2	3	334.287	2.706	40	30		EFEBHL
O=[N+]([O-])c1cccc(C=N[N-]c2nnc3c4ccccc4[nH]c3n2)c1[O-]	ZINC000036143324	472001089	/nfs/dbraw/zinc/00/10/89/472001089.db2.gz	NGQOOZFSDQRCBC-IUXPMGMMSA-N	-2	3	349.310	2.566	40	30		EFEBHL
[S-][C@@H]1N=C(c2ccccc2)N2[C@H]([S-])N=C(c3ccccc3)N12	ZINC000031614696	472385555	/nfs/dbraw/zinc/38/55/55/472385555.db2.gz	QABJPBWDVZHRSP-HZPDHXFCSA-N	-2	3	326.450	2.853	40	30		EFEBHL
N#CC1=C([O-])Nc2[n-]n(-c3ccccc3)c(=O)c2[C@@H]1c1ccccc1	ZINC000004992866	471481836	/nfs/dbraw/zinc/48/18/36/471481836.db2.gz	HZHYORWHHAIAJB-HUUCEWRRSA-N	-2	3	330.347	2.643	40	30		EFEBHL
COc1ccc(CCN[C@H](c2ccc(C#N)cc2)P(=O)([O-])[O-])cc1	ZINC000012949495	295121590	/nfs/dbraw/zinc/12/15/90/295121590.db2.gz	KNQNRJFWNMQEKV-KRWDZBQOSA-N	-2	3	346.323	2.575	40	30		EFEBHL
O=c1[n-]c(=S)cc(N=Cc2cc(Br)ccc2[O-])[nH]1	ZINC000005530663	471509576	/nfs/dbraw/zinc/50/95/76/471509576.db2.gz	ZWFCWVQLPDGKDX-WLRTZDKTSA-N	-2	3	326.175	2.651	40	30		EFEBHL
N#CC1=C([O-])Nc2[n-]n(-c3ccccc3)c(=O)c2[C@H]1c1ccccc1	ZINC000004992867	471482264	/nfs/dbraw/zinc/48/22/64/471482264.db2.gz	HZHYORWHHAIAJB-GJZGRUSLSA-N	-2	3	330.347	2.643	40	30		EFEBHL
COCc1c(C#N)c(=O)[n-]c(C=Cc2ccc([O-])cc2)c1[N+](=O)[O-]	ZINC000409197187	476979668	/nfs/dbraw/zinc/97/96/68/476979668.db2.gz	YBMYLCVLZPROEQ-QPJJXVBHSA-N	-2	3	327.296	2.589	40	30		EFEBHL
O=C([O-])C[C@H](S/C(=N\[C@H]1CC=CCC1)N1CCCCC1)C(=O)[O-]	ZINC000034798407	304082187	/nfs/dbraw/zinc/08/21/87/304082187.db2.gz	CAESNQJXRTYTJX-DCFQSUQFSA-N	-2	3	340.445	2.598	40	30		EFEBHL
COc1cc(Br)cc(C=Nn2c(C)n[n-]c2=S)c1[O-]	ZINC000016363385	471932543	/nfs/dbraw/zinc/93/25/43/471932543.db2.gz	SDQHHUPDUOIRAH-WLRTZDKTSA-N	-2	3	343.206	2.608	40	30		EFEBHL
N#CC1=C([O-])Nc2[n-]n(-c3ccccc3)c(=O)c2[C@@H]1c1ccccc1	ZINC000004992868	471482086	/nfs/dbraw/zinc/48/20/86/471482086.db2.gz	HZHYORWHHAIAJB-LSDHHAIUSA-N	-2	3	330.347	2.643	40	30		EFEBHL
CC(=O)[N-]S(=O)(=O)c1ccc(N=Cc2ccc(O)cc2[O-])cc1	ZINC000000524851	471367786	/nfs/dbraw/zinc/36/77/86/471367786.db2.gz	BWCSBKOMVARQTL-CXUHLZMHSA-N	-2	3	334.353	2.514	40	30		EFEBHL
[S-][C@H]1N=C(c2ccccc2)N2[C@@H]([S-])N=C(c3ccccc3)N12	ZINC000031614692	472385652	/nfs/dbraw/zinc/38/56/52/472385652.db2.gz	QABJPBWDVZHRSP-HOTGVXAUSA-N	-2	3	326.450	2.853	40	30		EFEBHL
C=CCNc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1C(=O)[O-]	ZINC000217636947	241265959	/nfs/dbraw/zinc/26/59/59/241265959.db2.gz	RBXFFEIBRBYAJH-UHFFFAOYSA-N	-2	3	332.381	2.784	40	30		EFEBHL
O=C([O-])C(=O)C=C([O-])c1cc(Br)ccc1Br	ZINC000106679563	472882191	/nfs/dbraw/zinc/88/21/91/472882191.db2.gz	KJCGJIMPSMHLEI-WTKPLQERSA-N	-2	3	349.962	2.921	40	30		EFEBHL
O=C([O-])C[C@H](S/C(=N/[C@H]1C=CCCC1)N1CCCCC1)C(=O)[O-]	ZINC000005290053	304082314	/nfs/dbraw/zinc/08/23/14/304082314.db2.gz	ISEWGGUUYPUOIZ-NOTNZGAASA-N	-2	3	340.445	2.598	40	30		EFEBHL
CCc1n[n-]c(=S)n1N=Cc1cc(Br)ccc1[O-]	ZINC000005557198	471510919	/nfs/dbraw/zinc/51/09/19/471510919.db2.gz	QDOWBSVWXPNDII-AWNIVKPZSA-N	-2	3	327.207	2.853	40	30		EFEBHL
CC(C)(C)c1nnc(NN=Cc2c([O-])ccc3ccccc32)[n-]c1=O	ZINC000016776903	471949499	/nfs/dbraw/zinc/94/94/99/471949499.db2.gz	TWYNZSAZZMJDEH-VXLYETTFSA-N	-2	3	337.383	2.767	40	30		EFEBHL
O=C([O-])C[C@@H](S/C(=N/[C@@H]1C=CCCC1)N1CCCCC1)C(=O)[O-]	ZINC000012363322	304074298	/nfs/dbraw/zinc/07/42/98/304074298.db2.gz	ISEWGGUUYPUOIZ-OCWZUINPSA-N	-2	3	340.445	2.598	40	30		EFEBHL
N#CC1=C([O-])Nc2[n-]n(-c3ccccc3)c(=O)c2[C@H]1c1ccccc1	ZINC000004992865	471481201	/nfs/dbraw/zinc/48/12/01/471481201.db2.gz	HZHYORWHHAIAJB-CABCVRRESA-N	-2	3	330.347	2.643	40	30		EFEBHL
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccc(/C(C)=N/[O-])c2)cc1	ZINC000005725417	471518389	/nfs/dbraw/zinc/51/83/89/471518389.db2.gz	XVWDKCVSFFNJKU-WOJGMQOQSA-N	-2	3	347.396	2.644	40	30		EFEBHL
Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(O)c(C(=O)[O-])c1	ZINC000005950528	471527365	/nfs/dbraw/zinc/52/73/65/471527365.db2.gz	HPQMWIYHQNDKNK-GDXCHIGESA-N	-2	3	337.335	2.832	40	30		EFEBHL