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)([O-])[C@]1(O)C=Cc2ccccc2C1=N[O-]	ZINC000299888787	263254963	/nfs/dbraw/zinc/25/49/63/263254963.db2.gz	XRZPCDLYTNDNTO-SNVBAGLBSA-N	-2	0	255.251	0.468	40	30		CCEBRL
CC[C@@H](C)[C@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	ZINC000504264378	286801561	/nfs/dbraw/zinc/80/15/61/286801561.db2.gz	KTPUTBKFEFYIIK-HTRCEHHLSA-N	-2	0	251.242	0.492	40	30		CCEBRL
O=C([O-])C(=NNc1ccccc1[N+](=O)[O-])C(=O)[O-]	ZINC000016450470	260099066	/nfs/dbraw/zinc/09/90/66/260099066.db2.gz	CUOMLHDBYGIVHX-UHFFFAOYSA-N	-2	0	253.170	0.532	40	30		CCEBRL
CCc1n[n-]c(=N/N=C/c2ccccc2C(=O)[O-])n1N	ZINC000408976037	529693824	/nfs/dbraw/zinc/69/38/24/529693824.db2.gz	DTSIINNQNJKARE-VGOFMYFVSA-N	-2	0	274.284	0.120	40	30		CCEBRL
N#CCCN(CCC#N)[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000002042299	347964646	/nfs/dbraw/zinc/96/46/46/347964646.db2.gz	JQXSGQACFFFOIU-SECBINFHSA-N	-2	0	253.258	0.434	40	30		CCEBRL
N#Cc1cn([C@@H](Cc2ccccc2)C(=O)[O-])c(=O)[n-]c1=O	ZINC000504596279	303211883	/nfs/dbraw/zinc/21/18/83/303211883.db2.gz	OMYCITBJTLPHDV-NSHDSACASA-N	-2	0	285.259	0.689	40	30		CCEBRL
C=C1C[C@@H](C(=O)[O-])C[C@]1(C(=O)[O-])S(=O)(=O)CC	ZINC000096532362	265372037	/nfs/dbraw/zinc/37/20/37/265372037.db2.gz	DOMIWPMMSVWJID-XCBNKYQSSA-N	-2	0	262.283	0.295	40	30		CCEBRL
N#Cc1cn(-c2ccc(C(=O)[O-])cc2)c(=O)[n-]c1=O	ZINC000504753401	390462594	/nfs/dbraw/zinc/46/25/94/390462594.db2.gz	WQJQCUQZUMHVLI-UHFFFAOYSA-N	-2	0	257.205	0.508	40	30		CCEBRL
CC(C)(O/N=C(/C(=O)[O-])c1csc(N)n1)C(=O)[O-]	ZINC000021992425	171346736	/nfs/dbraw/zinc/34/67/36/171346736.db2.gz	VNCBMEHASYISTH-LFYBBSHMSA-N	-2	0	273.270	0.394	40	30		CCEBRL
CCOC(=O)C(CCCCC(=O)[O-])=NN=c1[n-]nc[nH]1	ZINC000584906265	359245075	/nfs/dbraw/zinc/24/50/75/359245075.db2.gz	RPHQOLSRTFVHCI-ZSOIEALJSA-N	-2	0	283.288	0.781	40	30		CCEBRL
N#CC(C(C(C#N)=[N+]([O-])[O-])c1ccccc1)=[N+]([O-])[O-]	ZINC000016693705	348049943	/nfs/dbraw/zinc/04/99/43/348049943.db2.gz	YUKPXTUADDSLKI-UHFFFAOYSA-N	-2	0	260.209	0.498	40	30		CCEBRL
CC(C)C[C@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	ZINC000504693181	390462093	/nfs/dbraw/zinc/46/20/93/390462093.db2.gz	YVAHNPFHUVSSJH-MRVPVSSYSA-N	-2	0	251.242	0.492	40	30		CCEBRL
[O-]/N=C/c1nonc1/N=N/c1nonc1/C=N\[O-]	ZINC000016136209	348044395	/nfs/dbraw/zinc/04/43/95/348044395.db2.gz	NPIYLWCHNHSISX-ILRSPQTBSA-N	-2	0	252.150	0.484	40	30		CCEBRL
Cc1ccc(N2C(=O)[C@@H](C=N[O-])C(=O)[N-]C2=S)cc1	ZINC000408753956	358110651	/nfs/dbraw/zinc/11/06/51/358110651.db2.gz	OVDHGHKCYPNMMK-VIFPVBQESA-N	-2	0	277.305	0.819	40	30		CCEBRL
CC[C@H](C)[C@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	ZINC000504264380	358334111	/nfs/dbraw/zinc/33/41/11/358334111.db2.gz	KTPUTBKFEFYIIK-POYBYMJQSA-N	-2	0	251.242	0.492	40	30		CCEBRL
N/C(=N\[O-])C(F)(F)C(F)(F)C(F)(F)/C(N)=N/[O-]	ZINC000005409975	170095479	/nfs/dbraw/zinc/09/54/79/170095479.db2.gz	CDWHNJLCCKBYEX-UHFFFAOYSA-N	-2	0	268.117	0.385	40	30		CCEBRL
O=S(=O)([O-])[C@@]1(O)C=Cc2ccccc2C1=N[O-]	ZINC000299888786	263254920	/nfs/dbraw/zinc/25/49/20/263254920.db2.gz	XRZPCDLYTNDNTO-JTQLQIEISA-N	-2	0	255.251	0.468	40	30		CCEBRL
C/C(=N/Nc1n[n-]c(=S)n1N)c1c([O-])cc(C)oc1=O	ZINC000104273673	349713519	/nfs/dbraw/zinc/71/35/19/349713519.db2.gz	ANCIESRAROQVOH-XGICHPGQSA-N	-2	0	296.312	0.458	40	30		CCEBRL
O=C([O-])CCC(=NNc1ccc([N+](=O)[O-])cn1)C(=O)[O-]	ZINC000004802789	348000388	/nfs/dbraw/zinc/00/03/88/348000388.db2.gz	HRUNLAGPUWSWRQ-KPKJPENVSA-N	-2	0	282.212	0.129	40	30		CCEBRL
CSC(=S)N/N=C(/CC[P@](C)(=O)[O-])C(=O)[O-]	ZINC000019418322	348062118	/nfs/dbraw/zinc/06/21/18/348062118.db2.gz	FRUNAKMAEBHLNE-YVMONPNESA-N	-2	0	284.299	0.955	40	30		CCEBRL
C=C1C[C@H](C(=O)[O-])C[C@@]1(C(=O)[O-])S(=O)(=O)CC	ZINC000096532364	265371957	/nfs/dbraw/zinc/37/19/57/265371957.db2.gz	DOMIWPMMSVWJID-OIBJUYFYSA-N	-2	0	262.283	0.295	40	30		CCEBRL
CC[C@H](C)[C@@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	ZINC000504264383	287634655	/nfs/dbraw/zinc/63/46/55/287634655.db2.gz	KTPUTBKFEFYIIK-XPUUQOCRSA-N	-2	0	251.242	0.492	40	30		CCEBRL
O=C([O-])c1ccc(NN=C2C(=O)[N-]C(=O)NC2=O)cc1O	ZINC000038191173	260129182	/nfs/dbraw/zinc/12/91/82/260129182.db2.gz	DEMBCRLHGGEUOK-UHFFFAOYSA-N	-2	0	292.207	0.065	40	30		CCEBRL
CC(C)C[C@@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	ZINC000504693182	390462170	/nfs/dbraw/zinc/46/21/70/390462170.db2.gz	YVAHNPFHUVSSJH-QMMMGPOBSA-N	-2	0	251.242	0.492	40	30		CCEBRL
COc1c(O)ccc(C(=O)[O-])c1CN=Nc1nnn[n-]1	ZINC000006453535	170202316	/nfs/dbraw/zinc/20/23/16/170202316.db2.gz	NSHYEYGHYGNHQQ-NYYWCZLTSA-N	-2	0	278.228	0.058	40	30		CCEBRL
CSCC[C@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	ZINC000504018553	390462146	/nfs/dbraw/zinc/46/21/46/390462146.db2.gz	SUEOKLHYDWQHEE-SSDOTTSWSA-N	-2	0	269.282	0.199	40	30		CCEBRL
O=C([O-])CCC(N=Nc1ccc([N+](=O)[O-])cn1)C(=O)[O-]	ZINC000104364189	185985206	/nfs/dbraw/zinc/98/52/06/185985206.db2.gz	HRUNLAGPUWSWRQ-GHXNOFRVSA-N	-2	0	282.212	0.707	40	30		CCEBRL
N=c1[n-]nc2nc(CC(=O)C=Cc3ccccc3)c([O-])nn12	ZINC000008653256	170343735	/nfs/dbraw/zinc/34/37/35/170343735.db2.gz	FMTNOBRBVLZPLD-SREVYHEPSA-N	-2	0	296.290	0.050	40	30		CCEBRL
Cc1ccc(N2C(=O)[C@H](C=N[O-])C(=O)[N-]C2=S)cc1	ZINC000408753948	358110614	/nfs/dbraw/zinc/11/06/14/358110614.db2.gz	OVDHGHKCYPNMMK-SECBINFHSA-N	-2	0	277.305	0.819	40	30		CCEBRL
O=c1cc([O-])nc(N=Cc2cc([N+](=O)[O-])ccc2[O-])[n-]1	ZINC000016385643	348047184	/nfs/dbraw/zinc/04/71/84/348047184.db2.gz	IEAPTQLOGKQWPX-LFYBBSHMSA-N	-3	0	276.208	0.840	40	30		CCEBRL
O=[N+]([O-])c1cc(C=NNc2nnn[n-]2)c([O-])c([N+](=O)[O-])c1	ZINC000016383212	304798598	/nfs/dbraw/zinc/79/85/98/304798598.db2.gz	XJFBKWKALVITPG-YCRREMRBSA-N	-2	0	294.187	0.168	40	30		CCEBRL
O=C1C=Cc2cc(S(=O)(=O)[O-])ccc2/C1=N\[O-]	ZINC000006507110	348004302	/nfs/dbraw/zinc/00/43/02/348004302.db2.gz	ZPWHMYNAWBMHPK-ZHACJKMWSA-N	-2	0	253.235	0.708	40	30	in-vitro	CCEBRL
CSCC[C@@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	ZINC000504018562	390461886	/nfs/dbraw/zinc/46/18/86/390461886.db2.gz	SUEOKLHYDWQHEE-ZETCQYMHSA-N	-2	0	269.282	0.199	40	30		CCEBRL
C=C1C[C@H](C(=O)[O-])C[C@]1(C(=O)[O-])S(=O)(=O)CC	ZINC000096532366	265372048	/nfs/dbraw/zinc/37/20/48/265372048.db2.gz	DOMIWPMMSVWJID-XVKPBYJWSA-N	-2	0	262.283	0.295	40	30		CCEBRL
N#Cc1cn([C@H](Cc2ccccc2)C(=O)[O-])c(=O)[n-]c1=O	ZINC000504596264	303211821	/nfs/dbraw/zinc/21/18/21/303211821.db2.gz	OMYCITBJTLPHDV-LLVKDONJSA-N	-2	0	285.259	0.689	40	30		CCEBRL
C=C1C[C@@H](C(=O)[O-])C[C@@]1(C(=O)[O-])S(=O)(=O)CC	ZINC000096532360	265371893	/nfs/dbraw/zinc/37/18/93/265371893.db2.gz	DOMIWPMMSVWJID-GMSGAONNSA-N	-2	0	262.283	0.295	40	30		CCEBRL
CCc1n[n-]c(=N/N=C/c2cccc([N+](=O)[O-])c2[O-])n1N	ZINC000408720787	389376179	/nfs/dbraw/zinc/37/61/79/389376179.db2.gz	ZLQMHEYWFLKYLN-AWNIVKPZSA-N	-2	0	291.271	0.036	40	30		CCEBRL
CC(C)(ON=C(C(=O)[O-])c1csc(N)n1)C(=O)[O-]	ZINC000256007020	389268890	/nfs/dbraw/zinc/26/88/90/389268890.db2.gz	VNCBMEHASYISTH-UHFFFAOYSA-N	-2	0	273.270	0.394	40	30		CCEBRL
N#Cc1cn(-c2cccc(C(=O)[O-])c2)c(=O)[n-]c1=O	ZINC000504456398	303211799	/nfs/dbraw/zinc/21/17/99/303211799.db2.gz	QIFGFPJFOADKIQ-UHFFFAOYSA-N	-2	0	257.205	0.508	40	30		CCEBRL
CC[C@@H](C)[C@@H](C(=O)[O-])n1cc(C#N)c(=O)[n-]c1=O	ZINC000504264381	358334084	/nfs/dbraw/zinc/33/40/84/358334084.db2.gz	KTPUTBKFEFYIIK-SVRRBLITSA-N	-2	0	251.242	0.492	40	30		CCEBRL
N#CCCN(CCC#N)[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000001733675	347961420	/nfs/dbraw/zinc/96/14/20/347961420.db2.gz	JQXSGQACFFFOIU-VIFPVBQESA-N	-2	0	253.258	0.434	40	30		CCEBRL
N#Cc1cn(-c2ccccc2C(=O)[O-])c(=O)[n-]c1=O	ZINC000504799561	303212054	/nfs/dbraw/zinc/21/20/54/303212054.db2.gz	CQLBKDMAZDROHF-UHFFFAOYSA-N	-2	0	257.205	0.508	40	30		CCEBRL