smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCn1c2ccccc2c([O-])c([C@@]2(C)N=NC(NN)N2)c1=O	ZINC000104807787	392499678	/nfs/dbraw/zinc/49/96/78/392499678.db2.gz	MGJOMPDTLJCPQF-CQSZACIVSA-N	-1	0	302.338	-0.173	40	30		DBEBRM
O=C(ON1C(=O)C[C@@H](S(=O)(=O)[O-])C1=O)c1ccc(O)cc1	ZINC000076945462	185059854	/nfs/dbraw/zinc/05/98/54/185059854.db2.gz	APPNDWOFCCYTSK-MRVPVSSYSA-N	-1	0	315.259	-0.521	40	30	in-vitro	DBEBRM
O=S1(=O)OCCOS(=O)(=O)C1=C([O-])c1ccccc1	ZINC000001630820	374241902	/nfs/dbraw/zinc/24/19/02/374241902.db2.gz	YHZXTNMSOFRFSU-UHFFFAOYSA-N	-1	0	306.317	-0.098	40	30		DBEBRM
Cn1cc2c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)nc-2[n-]1	ZINC000001668131	374241157	/nfs/dbraw/zinc/24/11/57/374241157.db2.gz	IGCGKYJMDSKNSM-UHFFFAOYSA-N	-1	0	322.302	-0.808	40	30		DBEBRM
CN1/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101318952	392492095	/nfs/dbraw/zinc/49/20/95/392492095.db2.gz	SCHBPAMPXPGECB-VZWPOLPHSA-N	-1	0	320.392	-0.032	40	30		DBEBRM
CN1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101318937	392492072	/nfs/dbraw/zinc/49/20/72/392492072.db2.gz	HLSMEBYZNKGJEL-HKYZDDHISA-N	-1	0	306.365	-0.422	40	30		DBEBRM
CCOC(=O)C(C#N)=N[N-]c1nc2c([nH]1)n(C)c(=O)n(C)c2=O	ZINC000104365315	392499866	/nfs/dbraw/zinc/49/98/66/392499866.db2.gz	HGMWTVYWFUZTTA-HAZMGAAASA-N	-1	0	319.281	-0.501	40	30		DBEBRM
CCOC(=O)C(C#N)=N[N-]c1nc2c([nH]1)n(C)c(=O)n(C)c2=O	ZINC000104365321	392499937	/nfs/dbraw/zinc/49/99/37/392499937.db2.gz	HGMWTVYWFUZTTA-ZKPKCDEPSA-N	-1	0	319.281	-0.501	40	30		DBEBRM
CCOC(=O)C(C#N)=N[N-]c1nc2c([nH]1)n(C)c(=O)n(C)c2=O	ZINC000104365307	392500480	/nfs/dbraw/zinc/50/04/80/392500480.db2.gz	HGMWTVYWFUZTTA-QOWXIMMFSA-N	-1	0	319.281	-0.501	40	30		DBEBRM
N#C[C@H](O[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	ZINC000004946198	181177503	/nfs/dbraw/zinc/17/75/03/181177503.db2.gz	XLSLFPQAPYONPW-HXEBITFNSA-N	-1	0	309.274	-0.840	40	30		DBEBRM
CN1/C(=N\C(=O)CCCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101318949	256568471	/nfs/dbraw/zinc/56/84/71/256568471.db2.gz	SCHBPAMPXPGECB-ZKYGQHGUSA-N	-1	0	320.392	-0.032	40	30		DBEBRM
NS(=O)([O-])=C1C=CC(=NC(=O)CSc2nc[nH]n2)C=C1	ZINC000409415730	392626367	/nfs/dbraw/zinc/62/63/67/392626367.db2.gz	ZKCCBXVBWZEONF-UHFFFAOYSA-N	-1	0	313.364	-0.206	40	30		DBEBRM
COc1c(O)ccc(C=NNc2nnc(C)n2N)c1[N+](=O)[O-]	ZINC000408720007	412428989	/nfs/dbraw/zinc/42/89/89/412428989.db2.gz	IQNLYQWXORKVPR-WLRTZDKTSA-N	-1	0	307.270	0.369	40	30		DBEBRM
COC(=O)[C@@]1(CC(=O)C=C(C)C)NC(=S)NC([O-])=C1C#N	ZINC000005601420	181262135	/nfs/dbraw/zinc/26/21/35/181262135.db2.gz	NMHCMIHRSMWUIO-RNCFNFMXSA-N	-1	0	309.347	-0.032	40	30		DBEBRM
COCCNC(=O)c1ccc2c(c1)[n+]([O-])c([O-])c(C#N)[n+]2[O-]	ZINC000001582242	379556582	/nfs/dbraw/zinc/55/65/82/379556582.db2.gz	BXQBVEZLHWSPBU-UHFFFAOYSA-N	-1	0	304.262	-0.940	40	30		DBEBRM
Cc1ccc2[nH]c(=O)c(C=NC(CO)(CO)CO)c([O-])c2c1	ZINC000009703574	382508873	/nfs/dbraw/zinc/50/88/73/382508873.db2.gz	GWWQMCDVVFOEEW-FZSIALSZSA-N	-1	0	306.318	-0.323	40	30		DBEBRM
CN1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101318933	392491683	/nfs/dbraw/zinc/49/16/83/392491683.db2.gz	HLSMEBYZNKGJEL-LHDRVWMCSA-N	-1	0	306.365	-0.422	40	30		DBEBRM
COC(=O)[C@]1(CC(=O)C=C(C)C)NC(=S)NC([O-])=C1C#N	ZINC000005601417	181262343	/nfs/dbraw/zinc/26/23/43/181262343.db2.gz	NMHCMIHRSMWUIO-NOZJJQNGSA-N	-1	0	309.347	-0.032	40	30		DBEBRM
CCN1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101314890	392491747	/nfs/dbraw/zinc/49/17/47/392491747.db2.gz	UWVVKSJTBWVKEP-VZWPOLPHSA-N	-1	0	320.392	-0.032	40	30		DBEBRM
CN1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101318939	392492187	/nfs/dbraw/zinc/49/21/87/392492187.db2.gz	HLSMEBYZNKGJEL-GPJHLXCISA-N	-1	0	306.365	-0.422	40	30		DBEBRM
O=C1[N-]C(=O)C(C=NNc2nc3ccccc3c(=O)[nH]2)C(=O)N1	ZINC000006424138	544676416	/nfs/dbraw/zinc/67/64/16/544676416.db2.gz	HKGPUCKTQBRDJU-LHHJGKSTSA-N	-1	0	314.261	-0.549	40	30		DBEBRM
N#C[C@@H](O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	ZINC000004946199	181177593	/nfs/dbraw/zinc/17/75/93/181177593.db2.gz	XLSLFPQAPYONPW-FAYOYTTGSA-N	-1	0	309.274	-0.840	40	30		DBEBRM
COC(=O)[C@]1(CC(=O)C=C(C)C)NC(=S)NC([O-])=C1C#N	ZINC000005601419	181262364	/nfs/dbraw/zinc/26/23/64/181262364.db2.gz	NMHCMIHRSMWUIO-TVQRCGJNSA-N	-1	0	309.347	-0.032	40	30		DBEBRM
COC(=O)[C@@]1(CC(=O)C=C(C)C)NC(=S)NC([O-])=C1C#N	ZINC000005601421	181262260	/nfs/dbraw/zinc/26/22/60/181262260.db2.gz	NMHCMIHRSMWUIO-ZANVPECISA-N	-1	0	309.347	-0.032	40	30		DBEBRM
NC(=S)NNC=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O	ZINC000408741621	283396468	/nfs/dbraw/zinc/39/64/68/283396468.db2.gz	RAZMLGZWIJAZBA-RWNYKPJXSA-N	-1	0	321.387	-0.131	40	30		DBEBRM
N#C[C@H](O[C@@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	ZINC000004946200	181177710	/nfs/dbraw/zinc/17/77/10/181177710.db2.gz	XLSLFPQAPYONPW-DLKHCFGGSA-N	-1	0	309.274	-0.840	40	30		DBEBRM
CN1/C(=N\C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101318942	256568455	/nfs/dbraw/zinc/56/84/55/256568455.db2.gz	SCHBPAMPXPGECB-FNAQZLKLSA-N	-1	0	320.392	-0.032	40	30		DBEBRM
O=C(ON1C(=O)C[C@H](S(=O)(=O)[O-])C1=O)c1ccc(O)cc1	ZINC000002565924	374256077	/nfs/dbraw/zinc/25/60/77/374256077.db2.gz	APPNDWOFCCYTSK-QMMMGPOBSA-N	-1	0	315.259	-0.521	40	30	in-vitro	DBEBRM
CCn1c2ccccc2c([O-])c([C@]2(C)N=NC(NN)N2)c1=O	ZINC000104807789	256580444	/nfs/dbraw/zinc/58/04/44/256580444.db2.gz	MGJOMPDTLJCPQF-AWEZNQCLSA-N	-1	0	302.338	-0.173	40	30		DBEBRM
NC(=N[N+](=O)[O-])NN=Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[O-]	ZINC000100921218	256566423	/nfs/dbraw/zinc/56/64/23/256566423.db2.gz	OHVSKDOBZYZEGQ-KMKOMSMNSA-N	-1	0	313.186	-0.362	40	30		DBEBRM
CN1/C(=N\C(=O)CCCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101318946	256568521	/nfs/dbraw/zinc/56/85/21/256568521.db2.gz	SCHBPAMPXPGECB-GDKMXWTHSA-N	-1	0	320.392	-0.032	40	30		DBEBRM
CCN1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101314885	392492607	/nfs/dbraw/zinc/49/26/07/392492607.db2.gz	UWVVKSJTBWVKEP-FNAQZLKLSA-N	-1	0	320.392	-0.032	40	30		DBEBRM
N#C[C@@H](O[C@H]1O[C@@H](C(=O)[O-])[C@@H](O)[C@@H](O)[C@H]1O)c1ccccc1	ZINC000004946197	181177931	/nfs/dbraw/zinc/17/79/31/181177931.db2.gz	XLSLFPQAPYONPW-SGYGPSCOSA-N	-1	0	309.274	-0.840	40	30		DBEBRM
Cc1c(C#N)c(=O)n(CCCO)c([O-])c1CN1CCOCC1	ZINC000006796120	181390729	/nfs/dbraw/zinc/39/07/29/181390729.db2.gz	JLDCYYYLTRIWDC-UHFFFAOYSA-N	-1	0	307.350	-0.051	40	30		DBEBRM
CCN1C(=NC(=O)CCC(=O)[O-])S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101314889	256568476	/nfs/dbraw/zinc/56/84/76/256568476.db2.gz	UWVVKSJTBWVKEP-ZKYGQHGUSA-N	-1	0	320.392	-0.032	40	30		DBEBRM
CC(=O)[N-]S(=O)(=O)c1ccc(NN=C(C#N)C(N)=O)cc1	ZINC000104220515	257232619	/nfs/dbraw/zinc/23/26/19/257232619.db2.gz	UHIKEVPEQUMMBV-GDNBJRDFSA-N	-1	0	309.307	-0.712	40	30		DBEBRM
COc1cc(C=NNC(N)=N[N+](=O)[O-])ccc1OCC(=O)[O-]	ZINC000408731501	533481891	/nfs/dbraw/zinc/48/18/91/533481891.db2.gz	LCXAIRNRZSCCNQ-WLRTZDKTSA-N	-1	0	311.254	-0.202	40	30		DBEBRM
CN1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101318935	392491736	/nfs/dbraw/zinc/49/17/36/392491736.db2.gz	HLSMEBYZNKGJEL-DNRJWKPFSA-N	-1	0	306.365	-0.422	40	30		DBEBRM
N=C1N=CCC(NN=c2[n-]cnc(N)c2[N+](=O)[O-])=C1[N+](=O)[O-]	ZINC000027795827	527573971	/nfs/dbraw/zinc/57/39/71/527573971.db2.gz	LVBGYFRHALPJBC-SYZQJQIISA-N	-1	0	307.230	-0.386	40	30		DBEBRM
NC(=S)NNC=C1C(=O)[N-]C(=S)N(c2ccccc2)C1=O	ZINC000408741620	283396600	/nfs/dbraw/zinc/39/66/00/283396600.db2.gz	RAZMLGZWIJAZBA-RQTLQMQPSA-N	-1	0	321.387	-0.131	40	30		DBEBRM
COC(=O)COc1ccc(/C=N/n2[n-]nnc2=N)cc1OC	ZINC000408731471	533554497	/nfs/dbraw/zinc/55/44/97/533554497.db2.gz	KUAHTFDZBRGISK-MKMNVTDBSA-N	-1	0	306.282	-0.472	40	30		DBEBRM
CCN1C(=NC(=O)CCC(=O)[O-])S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101314886	392492013	/nfs/dbraw/zinc/49/20/13/392492013.db2.gz	UWVVKSJTBWVKEP-GDKMXWTHSA-N	-1	0	320.392	-0.032	40	30		DBEBRM
CCOC(=O)C(C#N)=N[N-]c1nc2c([nH]1)n(C)c(=O)n(C)c2=O	ZINC000104365312	392499952	/nfs/dbraw/zinc/49/99/52/392499952.db2.gz	HGMWTVYWFUZTTA-NEQCHNERSA-N	-1	0	319.281	-0.501	40	30		DBEBRM