smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc(C)nc(N=NCc2cc(Br)ccc2[O-])n1	ZINC000005158008	181211964	/nfs/dbraw/zinc/21/19/64/181211964.db2.gz	OHGBRHOHCXGAIT-VIZOYTHASA-N	-1	3	321.178	3.008	40	30		DGEBHM
[O-]c1ccccc1C=NN1C(=S)N=NC1C1CCCCC1	ZINC000253617027	432402026	/nfs/dbraw/zinc/40/20/26/432402026.db2.gz	ZSGVLIPSSPRBLH-UHFFFAOYSA-N	-1	3	302.403	3.202	40	30		DGEBHM
Cc1ccc(C)c(NN=C2C(=O)[N-]c3c2cc(F)cc3F)c1	ZINC000223752060	432678558	/nfs/dbraw/zinc/67/85/58/432678558.db2.gz	GXTLXFDHPCMLHU-UHFFFAOYSA-N	-1	3	301.296	3.350	40	30		DGEBHM
Cc1ccc(NC(=O)COc2ccc(/C=N/[O-])cc2Cl)cc1	ZINC000409225905	434596903	/nfs/dbraw/zinc/59/69/03/434596903.db2.gz	SNTPOEVGQONRPK-GIJQJNRQSA-N	-1	3	318.760	3.474	40	30		DGEBHM
COc1cc(C(=O)/C=C/c2ccc3nccnc3c2)ccc1[O-]	ZINC000032912331	620637124	/nfs/dbraw/zinc/63/71/24/620637124.db2.gz	IACKYNGEGNVMIK-ZZXKWVIFSA-N	-1	3	306.321	3.240	40	30		DGEBHM
O=c1[nH]c2cc(Cl)ccc2nc1C=C([O-])c1ccc(O)cc1	ZINC000104238802	432015869	/nfs/dbraw/zinc/01/58/69/432015869.db2.gz	MUIGZWIJOQWJAX-RIYZIHGNSA-N	-1	3	314.728	3.176	40	30		DGEBHM
COc1cccc2c(NN=Cc3ccc(O)cc3[O-])cc(C)nc12	ZINC000005007016	181189578	/nfs/dbraw/zinc/18/95/78/181189578.db2.gz	XAENUDFDZBCUFW-VXLYETTFSA-N	-1	3	323.352	3.409	40	30		DGEBHM
CC(C)=CC(=O)C=C([O-])C(=O)Nc1ccc(Cl)c(Cl)c1	ZINC000005500519	181250362	/nfs/dbraw/zinc/25/03/62/181250362.db2.gz	IMNDSGZTCQEOTJ-UHFFFAOYSA-N	-1	3	314.168	3.426	40	30		DGEBHM
CC(C)=CC([O-])=CC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1	ZINC000005500519	181250363	/nfs/dbraw/zinc/25/03/63/181250363.db2.gz	IMNDSGZTCQEOTJ-UHFFFAOYSA-N	-1	3	314.168	3.426	40	30		DGEBHM
O=C(COc1ccc(/C=N\[O-])cc1Cl)Nc1ccc(F)cc1	ZINC000108276716	400342119	/nfs/dbraw/zinc/34/21/19/400342119.db2.gz	MOPMHBYICJALTE-LSCVHKIXSA-N	-1	3	322.723	3.305	40	30		DGEBHM
Cc1cc(C)cc(C(=O)NC(=S)[N-]c2ccccc2C#N)c1	ZINC000000505920	431192998	/nfs/dbraw/zinc/19/29/98/431192998.db2.gz	AFWQRJVVODCCFN-UHFFFAOYSA-N	-1	3	309.394	3.302	40	30		DGEBHM
O=C1C(=Cc2ccccc2)C(=O)C(CCc2ccccc2)=C1[O-]	ZINC000001610561	431232677	/nfs/dbraw/zinc/23/26/77/431232677.db2.gz	RIIOFXCSIBZUIM-UDLNKVAWSA-N	-1	3	304.345	3.040	40	30		DGEBHM
O=C(N[O-])c1ccc(-c2ccc(Cl)cc2Br)o1	ZINC000226290296	432705474	/nfs/dbraw/zinc/70/54/74/432705474.db2.gz	RGYDNQJGQXBUDN-UHFFFAOYSA-N	-1	3	316.538	3.482	40	30		DGEBHM
CCOc1c(Br)cc(/C=N/[O-])cc1Br	ZINC000057324131	431991153	/nfs/dbraw/zinc/99/11/53/431991153.db2.gz	LQGJNOXOMUWPEG-LFYBBSHMSA-N	-1	3	322.984	3.418	40	30		DGEBHM
COc1cccc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c1	ZINC000408742005	434592922	/nfs/dbraw/zinc/59/29/22/434592922.db2.gz	UFSDOKFWCKOGBK-DAQNXSASSA-N	-1	3	307.353	3.436	40	30		DGEBHM
COc1ccc(C(=N[O-])c2nc(-c3ccc(OC)cc3)c[nH]2)cc1	ZINC000072414124	191155212	/nfs/dbraw/zinc/15/52/12/191155212.db2.gz	OSNNJDSBLJZALK-HEHNFIMWSA-N	-1	3	323.352	3.321	40	30		DGEBHM
O=[N+]([O-])c1ccc(Cl)cc1/C=N/N=C\c1ccccc1[O-]	ZINC000016919853	182064562	/nfs/dbraw/zinc/06/45/62/182064562.db2.gz	GAWDDXXURLKERJ-VAQFQWRASA-N	-1	3	303.705	3.407	40	30		DGEBHM
COc1c(Br)cc(/C=N\[O-])cc1Br	ZINC000226763798	277360989	/nfs/dbraw/zinc/36/09/89/277360989.db2.gz	PFEROKUUILQXQJ-WCIBSUBMSA-N	-1	3	308.957	3.028	40	30		DGEBHM
Cc1ccc(C(=O)NC(=S)[N-]c2ccccc2C#N)c(C)c1	ZINC000000570434	431203046	/nfs/dbraw/zinc/20/30/46/431203046.db2.gz	GKFQFQDXFZZMNP-UHFFFAOYSA-N	-1	3	309.394	3.302	40	30		DGEBHM
Oc1ccc(C=Nc2ccccc2-c2c[n-]c(=S)nn2)cc1	ZINC000054363755	431970794	/nfs/dbraw/zinc/97/07/94/431970794.db2.gz	OTBQTXMKPXYUNZ-RQZCQDPDSA-N	-1	3	308.366	3.284	40	30		DGEBHM
O=C1[N-]/C(=N\N=C\c2ccccc2F)S[C@H]1c1ccccc1	ZINC000059474395	431998923	/nfs/dbraw/zinc/99/89/23/431998923.db2.gz	OUEIYSRKFNGQOQ-XKYMITNMSA-N	-1	3	313.357	3.120	40	30		DGEBHM
COc1ccc(CN/N=C(\C)c2ccc(C)cc2[O-])cc1OC	ZINC000216058195	432647881	/nfs/dbraw/zinc/64/78/81/432647881.db2.gz	UOHGKTYTJRVJOT-DEDYPNTBSA-N	-1	3	314.385	3.232	40	30		DGEBHM
COc1cccc(N=Cc2c(C)[n-]n(-c3ccccc3)c2=O)c1	ZINC000408742006	434592292	/nfs/dbraw/zinc/59/22/92/434592292.db2.gz	UFSDOKFWCKOGBK-MIQLPHMESA-N	-1	3	307.353	3.436	40	30		DGEBHM
O=[N+]([O-])c1cccc2ccc(NN=Cc3ccccc3[O-])nc21	ZINC000005010921	285158621	/nfs/dbraw/zinc/15/86/21/285158621.db2.gz	CRPZTTWVPREEJX-YVLHZVERSA-N	-1	3	308.297	3.295	40	30		DGEBHM
Cc1cc(C)cc(NN=C2C(=O)[N-]c3c2cc(F)cc3F)c1	ZINC000223751684	432678668	/nfs/dbraw/zinc/67/86/68/432678668.db2.gz	MVQUGDXBMWUSEM-UHFFFAOYSA-N	-1	3	301.296	3.350	40	30		DGEBHM
O=C(COc1ccc(/C=N\[O-])cc1)Nc1ccccc1Cl	ZINC000409268824	434599504	/nfs/dbraw/zinc/59/95/04/434599504.db2.gz	BADWTJPYUPHFFE-MFOYZWKCSA-N	-1	3	304.733	3.166	40	30		DGEBHM
O=c1cc(C=Nc2cccc(Br)c2)[nH]c(=S)[n-]1	ZINC000016932457	182065235	/nfs/dbraw/zinc/06/52/35/182065235.db2.gz	BDNBPMTWDHRFTD-AWNIVKPZSA-N	-1	3	310.176	3.358	40	30		DGEBHM
Cc1cs/c(=N/N=C/c2ccccc2[O-])n1-c1ccccc1	ZINC000001807321	281707723	/nfs/dbraw/zinc/70/77/23/281707723.db2.gz	GJFLTZZWHJKUBY-HIIRIOHQSA-N	-1	3	309.394	3.488	40	30		DGEBHM
Cc1ccc(NC(=O)COc2ccc(/C=N\[O-])cc2)cc1Cl	ZINC000409269689	434599913	/nfs/dbraw/zinc/59/99/13/434599913.db2.gz	LRJWBLLTYNTAFB-NVMNQCDNSA-N	-1	3	318.760	3.474	40	30		DGEBHM
COc1ccc(/C(=N\[O-])c2cccc(Cl)c2)cc1[N+](=O)[O-]	ZINC000016227639	182037711	/nfs/dbraw/zinc/03/77/11/182037711.db2.gz	NGGLVSFCJQMKCC-PEZBUJJGSA-N	-1	3	306.705	3.483	40	30		DGEBHM
Cc1nc2ccccc2nc1C1=C([O-])c2ccccc2CC1=O	ZINC000005503825	431310471	/nfs/dbraw/zinc/31/04/71/431310471.db2.gz	GCUYFABAKBIZTP-UHFFFAOYSA-N	-1	3	302.333	3.490	40	30		DGEBHM
Cc1nc2ccccc2nc1C1=C([O-])Cc2ccccc2C1=O	ZINC000005503825	431310479	/nfs/dbraw/zinc/31/04/79/431310479.db2.gz	GCUYFABAKBIZTP-UHFFFAOYSA-N	-1	3	302.333	3.490	40	30		DGEBHM
Cc1ccc(NN=C2C(=O)[N-]c3c2cc(F)cc3F)c(C)c1	ZINC000223751619	280859241	/nfs/dbraw/zinc/85/92/41/280859241.db2.gz	CIHJNFAXUUDXRR-UHFFFAOYSA-N	-1	3	301.296	3.350	40	30		DGEBHM
C=CCOc1ccc([N-]S(=O)(=O)c2ccc(OC)cc2)cc1	ZINC000223646266	432677678	/nfs/dbraw/zinc/67/76/78/432677678.db2.gz	NSKPJCJPHKUQMS-UHFFFAOYSA-N	-1	3	319.382	3.061	40	30		DGEBHM
O=c1[nH]c2cc(Cl)ccc2nc1C=C([O-])c1cccc(O)c1	ZINC000017142027	182077037	/nfs/dbraw/zinc/07/70/37/182077037.db2.gz	NKSMEGYPDUSHRP-RIYZIHGNSA-N	-1	3	314.728	3.176	40	30		DGEBHM
Cc1ccccc1NC(=O)COc1ccc(/C=N\[O-])cc1Cl	ZINC000008571350	400127500	/nfs/dbraw/zinc/12/75/00/400127500.db2.gz	BWNPDSCEURKWPR-NVMNQCDNSA-N	-1	3	318.760	3.474	40	30		DGEBHM
CCCC(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2	ZINC000000570375	431201404	/nfs/dbraw/zinc/20/14/04/431201404.db2.gz	YGYXYMIZEAYGLE-SECBINFHSA-N	-1	3	321.471	3.358	40	30		DGEBHM
CCCCCCCCC(=O)c1c(=O)cc(/C=N/[O-])oc1OC	ZINC000001559056	431228734	/nfs/dbraw/zinc/22/87/34/431228734.db2.gz	JMEQUZYFSTUQLR-GZTJUZNOSA-N	-1	3	309.362	3.390	40	30		DGEBHM
c1ccc(OCCSc2nc(N=NC3CCCC3)n[n-]2)cc1	ZINC000020530009	526486278	/nfs/dbraw/zinc/48/62/78/526486278.db2.gz	DZJQBLJJIRGSQR-UHFFFAOYSA-N	-1	3	317.418	3.318	40	30		DGEBHM
c1ccc(OCCSc2nnc(N=NC3CCCC3)[n-]2)cc1	ZINC000020530009	526486285	/nfs/dbraw/zinc/48/62/85/526486285.db2.gz	DZJQBLJJIRGSQR-UHFFFAOYSA-N	-1	3	317.418	3.318	40	30		DGEBHM
c1ccc(OCCSc2n[n-]c(N=NC3CCCC3)n2)cc1	ZINC000020530009	526486290	/nfs/dbraw/zinc/48/62/90/526486290.db2.gz	DZJQBLJJIRGSQR-UHFFFAOYSA-N	-1	3	317.418	3.318	40	30		DGEBHM
O=[N+]([O-])c1ccc(Cl)cc1/C=N\N=C\c1ccccc1[O-]	ZINC000005030495	181193361	/nfs/dbraw/zinc/19/33/61/181193361.db2.gz	GAWDDXXURLKERJ-WIBPKFNESA-N	-1	3	303.705	3.407	40	30		DGEBHM
CCN(CC)c1ccc(/C=N\c2ccccc2C(N)=O)c([O-])c1	ZINC000100692811	284832437	/nfs/dbraw/zinc/83/24/37/284832437.db2.gz	NPTWCGCXFZMBMY-NDENLUEZSA-N	-1	3	311.385	3.088	40	30		DGEBHM
[O-]/N=C\c1ccc(OCc2cccnc2)c(Br)c1	ZINC000216844474	257230764	/nfs/dbraw/zinc/23/07/64/257230764.db2.gz	SPBLXLXHATZEMJ-PXNMLYILSA-N	-1	3	307.147	3.231	40	30		DGEBHM
O=C1c2cccc([O-])c2C(=O)C(Cl)=C1NCc1ccccc1	ZINC000100252701	275031102	/nfs/dbraw/zinc/03/11/02/275031102.db2.gz	DJAYGPIZAXJDMJ-UHFFFAOYSA-N	-1	3	313.740	3.011	40	30		DGEBHM
COc1c(Br)cc(/C=N/[O-])cc1Br	ZINC000306442376	277360893	/nfs/dbraw/zinc/36/08/93/277360893.db2.gz	PFEROKUUILQXQJ-NYYWCZLTSA-N	-1	3	308.957	3.028	40	30		DGEBHM
Cn1c(SCc2ccc(C#N)cc2)nnc1-c1ccccc1[O-]	ZINC000001332688	431220800	/nfs/dbraw/zinc/22/08/00/431220800.db2.gz	KLTMJRWRSBKVLG-UHFFFAOYSA-N	-1	3	322.393	3.352	40	30		DGEBHM
COc1ccccc1CN/N=C/c1cc(Cl)c([O-])c(OC)c1	ZINC000020761421	431625299	/nfs/dbraw/zinc/62/52/99/431625299.db2.gz	YFAOGJIKXWEJOZ-GIJQJNRQSA-N	-1	3	320.776	3.187	40	30		DGEBHM
[O-]c1ccc(Cl)cc1/C=N\NC(=S)Nc1ccccc1	ZINC000036621782	431839808	/nfs/dbraw/zinc/83/98/08/431839808.db2.gz	OKICBAFRELMEGQ-SXGWCWSVSA-N	-1	3	305.790	3.366	40	30		DGEBHM
CCCCCCCCCCCCS(=O)(=O)c1ncn[n-]1	ZINC000097965958	431975443	/nfs/dbraw/zinc/97/54/43/431975443.db2.gz	CLPZBEOSRITFDN-UHFFFAOYSA-N	-1	3	301.456	3.499	40	30		DGEBHM
CCCCCCCCCCCCS(=O)(=O)c1nnc[n-]1	ZINC000097965958	431975445	/nfs/dbraw/zinc/97/54/45/431975445.db2.gz	CLPZBEOSRITFDN-UHFFFAOYSA-N	-1	3	301.456	3.499	40	30		DGEBHM
Cc1nn(C)c(C)c1/N=C/c1cc(Br)ccc1[O-]	ZINC000408978433	434595640	/nfs/dbraw/zinc/59/56/40/434595640.db2.gz	ZZZQIUJQNYHEAS-VIZOYTHASA-N	-1	3	308.179	3.256	40	30		DGEBHM
CCOc1cc(/C=N\[O-])ccc1OCc1ccc([N+](=O)[O-])cc1	ZINC000015990464	520647901	/nfs/dbraw/zinc/64/79/01/520647901.db2.gz	IGWDSCGGTZYQDG-YVLHZVERSA-N	-1	3	316.313	3.381	40	30		DGEBHM
CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1C#N	ZINC000016692168	182058219	/nfs/dbraw/zinc/05/82/19/182058219.db2.gz	WUQPFNDYXDIIRW-UHFFFAOYSA-N	-1	3	316.382	3.066	40	30		DGEBHM
O=C(CCCCCCN(c1cccnc1)c1ccccn1)N[O-]	ZINC000141472344	400625544	/nfs/dbraw/zinc/62/55/44/400625544.db2.gz	AOBJFQAKCMEONB-UHFFFAOYSA-N	-1	3	314.389	3.071	40	30		DGEBHM
CCCn1nnnc1[N-]C(=O)COc1ccc([C@H](C)CC)cc1	ZINC000000505737	431194173	/nfs/dbraw/zinc/19/41/73/431194173.db2.gz	KUVLOXSCMZOURJ-GFCCVEGCSA-N	-1	3	317.393	3.264	40	30		DGEBHM
Cn1c2ccccc2[nH]c1=NN=Cc1cc(Cl)ccc1[O-]	ZINC000004679333	181135772	/nfs/dbraw/zinc/13/57/72/181135772.db2.gz	AQUFSMRXGLBAQK-RQZCQDPDSA-N	-1	3	300.749	3.378	40	30		DGEBHM
Cn1c2ccccc2nc1NN=Cc1cc(Cl)ccc1[O-]	ZINC000004679333	181135774	/nfs/dbraw/zinc/13/57/74/181135774.db2.gz	AQUFSMRXGLBAQK-RQZCQDPDSA-N	-1	3	300.749	3.378	40	30		DGEBHM
COc1cc(/C=N\N=C/c2ccco2)cc(Br)c1[O-]	ZINC000016919263	182064633	/nfs/dbraw/zinc/06/46/33/182064633.db2.gz	WGJYXHAHVQLZRV-DUGOVBPYSA-N	-1	3	323.146	3.209	40	30		DGEBHM
C=CCc1cccc2cc(C(N)=O)/c(=N/c3cccc([O-])c3)oc21	ZINC000012636729	431523064	/nfs/dbraw/zinc/52/30/64/431523064.db2.gz	WAOVDDALWOLVSW-VZCXRCSSSA-N	-1	3	320.348	3.198	40	30		DGEBHM
N#Cc1ccc(OCc2n[n-]c(=S)n2-c2ccccc2)cc1	ZINC000013998620	431577431	/nfs/dbraw/zinc/57/74/31/431577431.db2.gz	JREGHGJKLPIJNQ-UHFFFAOYSA-N	-1	3	308.366	3.007	40	30		DGEBHM
Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(CC#N)cc1	ZINC000029972318	431732337	/nfs/dbraw/zinc/73/23/37/431732337.db2.gz	WFDYERCGXJBTMY-UHFFFAOYSA-N	-1	3	304.346	3.001	40	30		DGEBHM
O=C(N[O-])c1ccc(-c2ccc(Br)cc2Cl)o1	ZINC000226290276	432705015	/nfs/dbraw/zinc/70/50/15/432705015.db2.gz	UDNAAGBJWMNEHQ-UHFFFAOYSA-N	-1	3	316.538	3.482	40	30		DGEBHM
CCc1ccc(NN=C2C(=O)[N-]c3c2cc(F)cc3F)cc1	ZINC000223751841	432677918	/nfs/dbraw/zinc/67/79/18/432677918.db2.gz	XCQRLVSEPSIJPF-UHFFFAOYSA-N	-1	3	301.296	3.296	40	30		DGEBHM
O=C1C(=Cc2ccccc2)C(=O)C(CCc2ccccc2)=C1[O-]	ZINC000104141518	432014679	/nfs/dbraw/zinc/01/46/79/432014679.db2.gz	RIIOFXCSIBZUIM-YKBBIGDRSA-N	-1	3	304.345	3.040	40	30		DGEBHM
Cc1cc(C)nc(N=NCc2cc(Br)ccc2[O-])n1	ZINC000073422036	191315041	/nfs/dbraw/zinc/31/50/41/191315041.db2.gz	OHGBRHOHCXGAIT-CHHVJCJISA-N	-1	3	321.178	3.008	40	30		DGEBHM
O=[N+]([O-])c1ccc(Cl)cc1/C=N/N=C/c1ccccc1[O-]	ZINC000016919859	182064541	/nfs/dbraw/zinc/06/45/41/182064541.db2.gz	GAWDDXXURLKERJ-GONBZBRSSA-N	-1	3	303.705	3.407	40	30		DGEBHM
C/C(=N/[O-])c1sc(-c2nc(C)c(/C(C)=N\O)s2)nc1C	ZINC000018086721	182093016	/nfs/dbraw/zinc/09/30/16/182093016.db2.gz	CGLXPXSSJZXUCA-DUGOVBPYSA-N	-1	3	310.404	3.280	40	30		DGEBHM
NC(=S)Nc1ccc(/N=C/c2cc(Cl)ccc2[O-])cc1	ZINC000000569419	431202692	/nfs/dbraw/zinc/20/26/92/431202692.db2.gz	IMNXHLKJVOKUKG-CAOOACKPSA-N	-1	3	305.790	3.452	40	30		DGEBHM
O=C(C=C([O-])c1ccccc1)C(=O)Nc1cccc2ncccc21	ZINC000100930527	431983054	/nfs/dbraw/zinc/98/30/54/431983054.db2.gz	NAOHZYROHGHRQA-PDGQHHTCSA-N	-1	3	318.332	3.498	40	30		DGEBHM
C/C(=N/[O-])c1ccc(OCCOc2ccc([N+](=O)[O-])cc2)cc1	ZINC000100570528	431982341	/nfs/dbraw/zinc/98/23/41/431982341.db2.gz	XWLDZLKLDBXTSY-ATVHPVEESA-N	-1	3	316.313	3.251	40	30		DGEBHM
COc1cc(Br)cc(/C=N/c2ccccn2)c1[O-]	ZINC000101007679	431983691	/nfs/dbraw/zinc/98/36/91/431983691.db2.gz	PJXCEFZXHPKQHM-LZYBPNLTSA-N	-1	3	307.147	3.309	40	30		DGEBHM
[O-]/N=C1/c2ccccc2-c2cccc(I)c21	ZINC000104085973	432014168	/nfs/dbraw/zinc/01/41/68/432014168.db2.gz	REBKSGBVQONPLB-SQFISAMPSA-N	-1	3	321.117	3.498	40	30		DGEBHM
N#CC=C([O-])c1cc(Br)ccc1Br	ZINC000106679596	194243102	/nfs/dbraw/zinc/24/31/02/194243102.db2.gz	KOWJLIPWCHAMMF-UHFFFAOYSA-N	-1	3	302.953	3.308	40	30		DGEBHM
N#CC=C([O-])c1cc(Cl)cc(I)c1	ZINC000097446554	431969828	/nfs/dbraw/zinc/96/98/28/431969828.db2.gz	OOVBETMKIVHHLS-UHFFFAOYSA-N	-1	3	305.502	3.041	40	30		DGEBHM
CC/N=C1/S/C(=C/c2cc(Cl)ccc2[O-])C(=O)N1CC	ZINC000408929842	434594380	/nfs/dbraw/zinc/59/43/80/434594380.db2.gz	OUHKKYFVXLCWGT-LUOFJIKJSA-N	-1	3	310.806	3.358	40	30		DGEBHM
C=CCOc1ccc([N-]S(=O)(=O)c2ccc(F)c(C)c2)cc1	ZINC000225605935	186282580	/nfs/dbraw/zinc/28/25/80/186282580.db2.gz	IDYPIIKGVMTTJR-UHFFFAOYSA-N	-1	3	321.373	3.500	40	30		DGEBHM
COc1cc(/C=N\N=C\c2ccco2)cc(Br)c1[O-]	ZINC000005030372	181193052	/nfs/dbraw/zinc/19/30/52/181193052.db2.gz	WGJYXHAHVQLZRV-BSHIDLADSA-N	-1	3	323.146	3.209	40	30		DGEBHM
O=[N+]([O-])c1cccc2ccc(NN=Cc3ccccc3[O-])nc21	ZINC000016999978	285158018	/nfs/dbraw/zinc/15/80/18/285158018.db2.gz	CRPZTTWVPREEJX-LICLKQGHSA-N	-1	3	308.297	3.295	40	30		DGEBHM
O=[N+]([O-])c1ccc(N=NCc2c([O-])ccc3ccccc32)nc1	ZINC000004721869	425620802	/nfs/dbraw/zinc/62/08/02/425620802.db2.gz	HGHRJXYLWZISLR-ZDLGFXPLSA-N	-1	3	308.297	3.295	40	30		DGEBHM
CCCn1nnnc1[N-]C(=O)COc1ccc([C@@H](C)CC)cc1	ZINC000000505736	431193422	/nfs/dbraw/zinc/19/34/22/431193422.db2.gz	KUVLOXSCMZOURJ-LBPRGKRZSA-N	-1	3	317.393	3.264	40	30		DGEBHM
NC(=O)c1c(/N=C/c2ccc([O-])cc2)sc2c1CCCC2	ZINC000001500917	431229055	/nfs/dbraw/zinc/22/90/55/431229055.db2.gz	HDWMJUDBXKVDMF-GIJQJNRQSA-N	-1	3	300.383	3.182	40	30		DGEBHM
CCS(=O)(=O)[C@H](C)/C(=N/[O-])c1ccc(-c2ccccc2)cc1	ZINC000096524516	431955362	/nfs/dbraw/zinc/95/53/62/431955362.db2.gz	KSPPKDYGEIUIQW-XAGMJWQQSA-N	-1	3	317.410	3.355	40	30		DGEBHM
COc1cccc(-c2c(C#N)c(N)ncc2-c2ccccc2)c1[O-]	ZINC000408981165	434595148	/nfs/dbraw/zinc/59/51/48/434595148.db2.gz	UZLKXKZGTXNNBM-UHFFFAOYSA-N	-1	3	317.348	3.584	40	30		DGEBHM
O=C(COc1ccc(/C=N/[O-])cc1Cl)Nc1ccccc1	ZINC000409055882	434596037	/nfs/dbraw/zinc/59/60/37/434596037.db2.gz	JZNQHPLYTCPWDT-RQZCQDPDSA-N	-1	3	304.733	3.166	40	30		DGEBHM
CC(C)(C)c1ccc(Br)c(CCC(=O)N[O-])c1	ZINC000004962626	181179450	/nfs/dbraw/zinc/17/94/50/181179450.db2.gz	XYJIPRJVMNGSRL-UHFFFAOYSA-N	-1	3	300.196	3.185	40	30		DGEBHM
CC(C)C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C)C2	ZINC000000570370	277332498	/nfs/dbraw/zinc/33/24/98/277332498.db2.gz	WAEQSUCLPXRZCW-VIFPVBQESA-N	-1	3	321.471	3.214	40	30		DGEBHM
N#CCn1nc(/C=C/c2ccccc2)nc1-c1ccccc1[O-]	ZINC000012375783	431504554	/nfs/dbraw/zinc/50/45/54/431504554.db2.gz	CLQUWNGBBVQNMJ-ZHACJKMWSA-N	-1	3	302.337	3.345	40	30		DGEBHM
O=c1[nH]c2cc(Cl)ccc2nc1C=C([O-])c1cccc(O)c1	ZINC000104238274	432015920	/nfs/dbraw/zinc/01/59/20/432015920.db2.gz	NKSMEGYPDUSHRP-ZSOIEALJSA-N	-1	3	314.728	3.176	40	30		DGEBHM
O=[N+]([O-])c1ccc(N=NCc2c([O-])ccc3ccccc32)nc1	ZINC000006045827	181307648	/nfs/dbraw/zinc/30/76/48/181307648.db2.gz	HGHRJXYLWZISLR-VCHYOVAHSA-N	-1	3	308.297	3.295	40	30		DGEBHM
[O-]/N=C(/C[C@@H](c1ccccc1)N1CCOCC1)c1ccccc1	ZINC000017130930	182076535	/nfs/dbraw/zinc/07/65/35/182076535.db2.gz	CLBRIJPWPBXYOT-HQMFNGAOSA-N	-1	3	310.397	3.329	40	30		DGEBHM
O=C1c2cccc([O-])c2C(=O)C(NCc2ccccc2)=C1Cl	ZINC000100252705	285017427	/nfs/dbraw/zinc/01/74/27/285017427.db2.gz	FEBHGRPKEWHHBM-UHFFFAOYSA-N	-1	3	313.740	3.011	40	30		DGEBHM
CCCC(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@H](C)C2	ZINC000000570374	431202057	/nfs/dbraw/zinc/20/20/57/431202057.db2.gz	YGYXYMIZEAYGLE-VIFPVBQESA-N	-1	3	321.471	3.358	40	30		DGEBHM
C=CCOc1ccccc1NC(=O)c1cc(-c2ccccn2)[n-]n1	ZINC000012147431	431494316	/nfs/dbraw/zinc/49/43/16/431494316.db2.gz	FVDGVESVYDVIQU-UHFFFAOYSA-N	-1	3	320.352	3.289	40	30		DGEBHM
Cc1cccc(NC(=O)COc2ccc(/C=N/[O-])cc2Cl)c1	ZINC000409056666	434594280	/nfs/dbraw/zinc/59/42/80/434594280.db2.gz	NEWKSORQLQMZOZ-GIJQJNRQSA-N	-1	3	318.760	3.474	40	30		DGEBHM
[O-]c1ccc(/N=C/c2ccc(N3CCOCC3)c(F)c2)cc1	ZINC000409147081	434597059	/nfs/dbraw/zinc/59/70/59/434597059.db2.gz	MHMFTQWPLQRBIQ-XDHOZWIPSA-N	-1	3	300.333	3.119	40	30		DGEBHM
O=C(COc1ccc(/C=N\[O-])cc1Cl)Nc1ccccc1F	ZINC000409375686	434600603	/nfs/dbraw/zinc/60/06/03/434600603.db2.gz	NXUYJQBFIYUVOS-LSCVHKIXSA-N	-1	3	322.723	3.305	40	30		DGEBHM
CCCCCCCCC(=O)c1c(=O)cc(/C=N\[O-])oc1OC	ZINC000104190452	432015601	/nfs/dbraw/zinc/01/56/01/432015601.db2.gz	JMEQUZYFSTUQLR-BOPFTXTBSA-N	-1	3	309.362	3.390	40	30		DGEBHM
O=c1[nH]c2cc(Cl)ccc2nc1C=C([O-])c1ccc(O)cc1	ZINC000017142061	182077200	/nfs/dbraw/zinc/07/72/00/182077200.db2.gz	MUIGZWIJOQWJAX-ZSOIEALJSA-N	-1	3	314.728	3.176	40	30		DGEBHM
CCc1cc(C(=O)[N-]c2sc3c(c2C#N)CCCC3)no1	ZINC000020191934	182195430	/nfs/dbraw/zinc/19/54/30/182195430.db2.gz	RJWJGPVVPMJJAS-UHFFFAOYSA-N	-1	3	301.371	3.301	40	30		DGEBHM
Cc1c(C(=O)NCc2ccco2)oc2c1/C(=N\[O-])CC(C)(C)C2	ZINC000100931428	431983214	/nfs/dbraw/zinc/98/32/14/431983214.db2.gz	FVBRZQIMOACBKF-UNOMPAQXSA-N	-1	3	316.357	3.262	40	30		DGEBHM
CCc1cc2c(ncnc2[N-]N=C2C(=O)Nc3ccccc32)s1	ZINC000100504508	431982009	/nfs/dbraw/zinc/98/20/09/431982009.db2.gz	OQQPZDNQXFRKLK-UHFFFAOYSA-N	-1	3	323.381	3.022	40	30		DGEBHM
[O-]c1ccc(Cl)cc1/C=N/C[C@H]1COc2ccccc2O1	ZINC000100457922	431982026	/nfs/dbraw/zinc/98/20/26/431982026.db2.gz	XXIWLTIKDPJURF-VFJJTOLMSA-N	-1	3	303.745	3.305	40	30		DGEBHM
[O-]c1ccccc1/N=C\c1ccc(N2CCOCC2)c(F)c1	ZINC000409133156	434598512	/nfs/dbraw/zinc/59/85/12/434598512.db2.gz	MSUZNLNCGAEZCV-UNOMPAQXSA-N	-1	3	300.333	3.119	40	30		DGEBHM
Cc1ccc(C)c(NN=C(C#N)c2nc3ccccc3c(=O)[n-]2)c1	ZINC000018146079	182094763	/nfs/dbraw/zinc/09/47/63/182094763.db2.gz	FSDOKOQYUPEBLV-KQWNVCNZSA-N	-1	3	317.352	3.292	40	30		DGEBHM
O=C(COc1ccc(/C=N/[O-])cc1)Nc1ccc(Cl)cc1	ZINC000103608766	400310571	/nfs/dbraw/zinc/31/05/71/400310571.db2.gz	XSIOPQTVNHMBMB-RQZCQDPDSA-N	-1	3	304.733	3.166	40	30		DGEBHM
O=C1[N-]c2c(cc(F)cc2F)C1=NNc1ccc(Cl)cc1	ZINC000223751152	432677963	/nfs/dbraw/zinc/67/79/63/432677963.db2.gz	LOHDJFYCPDAEBN-UHFFFAOYSA-N	-1	3	307.687	3.387	40	30		DGEBHM
O=C1[N-]/C(=N\C=N\c2ccc(F)cc2)S[C@@H]1c1ccccc1	ZINC000226820303	534781573	/nfs/dbraw/zinc/78/15/73/534781573.db2.gz	HMECQYPEKGDNTC-CQSZACIVSA-N	-1	3	313.357	3.446	40	30		DGEBHM
[O-]/N=C(\C[C@@H](c1ccccc1)N1CCOCC1)c1ccccc1	ZINC000104226013	432015966	/nfs/dbraw/zinc/01/59/66/432015966.db2.gz	CLBRIJPWPBXYOT-WOOAAIBNSA-N	-1	3	310.397	3.329	40	30		DGEBHM
N#CC(=NNc1ccc(Cl)cc1)c1nc2ccccc2c(=O)[n-]1	ZINC000004262752	181089182	/nfs/dbraw/zinc/08/91/82/181089182.db2.gz	CFIFXZJSJBIBIF-HYARGMPZSA-N	-1	3	323.743	3.329	40	30		DGEBHM
O=C1[N-]c2c(cccc2F)C1=NN=c1[nH]c2ccccc2s1	ZINC000223760805	280302836	/nfs/dbraw/zinc/30/28/36/280302836.db2.gz	SLZDWWQMWPPMQY-UHFFFAOYSA-N	-1	3	312.329	3.204	40	30		DGEBHM
COc1cc(C=NNc2nc3ccccc3[nH]2)cc(Cl)c1[O-]	ZINC000005386721	181237894	/nfs/dbraw/zinc/23/78/94/181237894.db2.gz	WDCJHUGOPISGTG-CAOOACKPSA-N	-1	3	316.748	3.377	40	30		DGEBHM
O=[N+]([O-])c1ccc(Cl)cc1/C=N\N=C/c1ccccc1[O-]	ZINC000016919849	182064642	/nfs/dbraw/zinc/06/46/42/182064642.db2.gz	GAWDDXXURLKERJ-JCDHFMOQSA-N	-1	3	303.705	3.407	40	30		DGEBHM
N#CC=C([O-])c1ccc(Br)c(Br)c1	ZINC000106679593	194243125	/nfs/dbraw/zinc/24/31/25/194243125.db2.gz	XLXCHOUYVPULTE-UHFFFAOYSA-N	-1	3	302.953	3.308	40	30		DGEBHM
CC[C@@H](/C(=N/[O-])c1ccc(-c2ccccc2)cc1)S(C)(=O)=O	ZINC000096524555	431955342	/nfs/dbraw/zinc/95/53/42/431955342.db2.gz	DHJRVNUNIYPAQL-FWSRSQSESA-N	-1	3	317.410	3.355	40	30		DGEBHM
O=C1c2cccc([O-])c2C(=O)C(Cl)=C1Nc1ccc(O)cc1	ZINC000100248038	431981097	/nfs/dbraw/zinc/98/10/97/431981097.db2.gz	IEXMPZXCPNHRCT-UHFFFAOYSA-N	-1	3	315.712	3.039	40	30		DGEBHM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C3(C#N)CC3)cc2)cc1	ZINC000222984628	432674611	/nfs/dbraw/zinc/67/46/11/432674611.db2.gz	NUCZPDGCPBCRDT-UHFFFAOYSA-N	-1	3	312.394	3.351	40	30		DGEBHM
COc1cc(Br)cc(C=NNc2ccccn2)c1[O-]	ZINC000408729427	434593543	/nfs/dbraw/zinc/59/35/43/434593543.db2.gz	FGORLRQFILZFIX-PXNMLYILSA-N	-1	3	322.162	3.004	40	30		DGEBHM
COc1cc(C=NNc2ccc([N+](=O)[O-])cc2)cc(Cl)c1[O-]	ZINC000035189682	522008537	/nfs/dbraw/zinc/00/85/37/522008537.db2.gz	HLUPEKBTDVNSRL-PXNMLYILSA-N	-1	3	321.720	3.408	40	30		DGEBHM
O=C1C(=Cc2ccccc2)C(=O)C(CCc2ccccc2)=C1[O-]	ZINC000104141513	432014787	/nfs/dbraw/zinc/01/47/87/432014787.db2.gz	RIIOFXCSIBZUIM-VAFHRPCXSA-N	-1	3	304.345	3.040	40	30		DGEBHM
CCOc1cc(-c2c(C#N)c(N)nc3c2CCCC3)ccc1[O-]	ZINC000019848184	182156724	/nfs/dbraw/zinc/15/67/24/182156724.db2.gz	LESHKYOXMGUUAJ-UHFFFAOYSA-N	-1	3	309.369	3.186	40	30		DGEBHM
O=C1Nc2ccc(Br)cc2/C1=N/c1cccc([O-])c1	ZINC000006756484	431318860	/nfs/dbraw/zinc/31/88/60/431318860.db2.gz	MCBNKBDNCSJXSJ-UHFFFAOYSA-N	-1	3	317.142	3.228	40	30		DGEBHM
[O-]/N=C(/C[C@H](c1ccccc1)N1CCOCC1)c1ccccc1	ZINC000031771632	431766194	/nfs/dbraw/zinc/76/61/94/431766194.db2.gz	CLBRIJPWPBXYOT-LAFOYAEKSA-N	-1	3	310.397	3.329	40	30		DGEBHM
C=CCOc1c(Br)cc(/C=N\[O-])cc1OCC	ZINC000012729812	331534537	/nfs/dbraw/zinc/53/45/37/331534537.db2.gz	BXDSNVDDCYESMA-ZSOIEALJSA-N	-1	3	300.152	3.221	40	30		DGEBHM
COc1cc([O-])c(O)c(OC)c1C(=O)/C=C/c1ccccc1	ZINC000031165514	522782668	/nfs/dbraw/zinc/78/26/68/522782668.db2.gz	VMTHPSSNJFUGBF-CMDGGOBGSA-N	-1	3	300.310	3.011	40	30	biogenic,in-vitro	DGEBHM
COc1cc([O-])c(/C(=N/O)c2ccccc2)cc1Br	ZINC000005915357	181295958	/nfs/dbraw/zinc/29/59/58/181295958.db2.gz	PJQFNTHNBBVAOW-JQIJEIRASA-N	-1	3	322.158	3.390	40	30		DGEBHM
CCCOc1c(Br)cc(/C=N/[O-])cc1OCC	ZINC000011885198	431485726	/nfs/dbraw/zinc/48/57/26/431485726.db2.gz	UJEDAYBARZUMMO-RIYZIHGNSA-N	-1	3	302.168	3.445	40	30		DGEBHM
N#CCSc1nnc(-c2ccccc2[O-])n1Cc1ccccc1	ZINC000013123830	431546110	/nfs/dbraw/zinc/54/61/10/431546110.db2.gz	HJGPVUZFJSAAGR-UHFFFAOYSA-N	-1	3	322.393	3.315	40	30		DGEBHM
[O-]/N=C1\c2ccccc2-c2cccc(I)c21	ZINC000017819837	431615187	/nfs/dbraw/zinc/61/51/87/431615187.db2.gz	REBKSGBVQONPLB-FYWRMAATSA-N	-1	3	321.117	3.498	40	30		DGEBHM
CC[C@H](/C(=N/[O-])c1ccc(-c2ccccc2)cc1)S(C)(=O)=O	ZINC000096524556	431955489	/nfs/dbraw/zinc/95/54/89/431955489.db2.gz	DHJRVNUNIYPAQL-JHHGQVAESA-N	-1	3	317.410	3.355	40	30		DGEBHM
Cc1c(C(=O)Oc2cccnc2)oc2c1/C(=N\[O-])CC(C)(C)C2	ZINC000100931494	431982955	/nfs/dbraw/zinc/98/29/55/431982955.db2.gz	QIUSPPWOFXDNRL-UNOMPAQXSA-N	-1	3	314.341	3.353	40	30		DGEBHM
O=C1c2c([O-])ccc(O)c2C(=O)C(Nc2ccccc2)=C1Cl	ZINC000100249642	431981390	/nfs/dbraw/zinc/98/13/90/431981390.db2.gz	KSXRTLSRDXYLLE-UHFFFAOYSA-N	-1	3	315.712	3.039	40	30		DGEBHM
O=C1c2c(O)ccc([O-])c2C(=O)C(Nc2ccccc2)=C1Cl	ZINC000100249642	431981392	/nfs/dbraw/zinc/98/13/92/431981392.db2.gz	KSXRTLSRDXYLLE-UHFFFAOYSA-N	-1	3	315.712	3.039	40	30		DGEBHM
O=C1[N-]/C(=N\C=N\c2ccc(F)cc2)S[C@H]1c1ccccc1	ZINC000226820309	432708187	/nfs/dbraw/zinc/70/81/87/432708187.db2.gz	HMECQYPEKGDNTC-AWEZNQCLSA-N	-1	3	313.357	3.446	40	30		DGEBHM
CCN(CC)c1ccc(/C=N\c2ccc3[nH]c(=O)[nH]c3c2)c([O-])c1	ZINC000016678440	520885210	/nfs/dbraw/zinc/88/52/10/520885210.db2.gz	AJFXXOJYMYRVJK-ODLFYWEKSA-N	-1	3	324.384	3.159	40	30		DGEBHM
C=CCOc1ccc([N-]S(=O)(=O)c2ccc(F)cc2C)cc1	ZINC000225595883	186281747	/nfs/dbraw/zinc/28/17/47/186281747.db2.gz	BTWPJDHAXDMNKZ-UHFFFAOYSA-N	-1	3	321.373	3.500	40	30		DGEBHM
CC(C)OC(=O)COc1ccc(/C=N\c2ccccc2[O-])cc1	ZINC000409187920	434596806	/nfs/dbraw/zinc/59/68/06/434596806.db2.gz	VRRQTEULGMONGL-ODLFYWEKSA-N	-1	3	313.353	3.473	40	30		DGEBHM
CC(=O)C1=C([O-])C(=O)N(c2ccccc2F)[C@H]1c1ccccc1	ZINC000001438425	431226352	/nfs/dbraw/zinc/22/63/52/431226352.db2.gz	VBKJDUHNKDSDJI-INIZCTEOSA-N	-1	3	311.312	3.315	40	30		DGEBHM
CC([O-])=C1C(=O)C(=O)N(c2ccccc2F)[C@H]1c1ccccc1	ZINC000001438425	431226357	/nfs/dbraw/zinc/22/63/57/431226357.db2.gz	VBKJDUHNKDSDJI-INIZCTEOSA-N	-1	3	311.312	3.315	40	30		DGEBHM
CC(C)C(=O)NC(=S)[N-]c1sc2c(c1C#N)CC[C@@H](C)C2	ZINC000000570371	277332391	/nfs/dbraw/zinc/33/23/91/277332391.db2.gz	WAEQSUCLPXRZCW-SECBINFHSA-N	-1	3	321.471	3.214	40	30		DGEBHM
COc1cc(/C=N/N=C/c2ccco2)cc(Br)c1[O-]	ZINC000001709363	431237211	/nfs/dbraw/zinc/23/72/11/431237211.db2.gz	WGJYXHAHVQLZRV-BGPOSVGRSA-N	-1	3	323.146	3.209	40	30		DGEBHM
[O-]c1ccc(Cl)cc1/C=N/C[C@@H]1COc2ccccc2O1	ZINC000100457916	431982064	/nfs/dbraw/zinc/98/20/64/431982064.db2.gz	XXIWLTIKDPJURF-NACCWKTGSA-N	-1	3	303.745	3.305	40	30		DGEBHM
[O-]c1ccc(C23CC4CC(CC(C4)C2)C3)cc1/C=N/n1cnnc1	ZINC000409089272	304845491	/nfs/dbraw/zinc/84/54/91/304845491.db2.gz	ZQNUUBAOQZNAAH-LSHDLFTRSA-N	-1	3	322.412	3.334	40	30		DGEBHM
Cc1cccc(C)c1NC(=S)N/N=C/c1cccc(O)c1[O-]	ZINC000006288240	181326421	/nfs/dbraw/zinc/32/64/21/181326421.db2.gz	KXNIMQFLTXNOIK-RQZCQDPDSA-N	-1	3	315.398	3.035	40	30		DGEBHM
[O-]/N=C(\C[C@H](c1ccccc1)N1CCOCC1)c1ccccc1	ZINC000006575556	181356217	/nfs/dbraw/zinc/35/62/17/181356217.db2.gz	CLBRIJPWPBXYOT-LFVOPCPISA-N	-1	3	310.397	3.329	40	30		DGEBHM
Cc1c(C(=O)N[O-])oc2c1-c1nc3ccccc3nc1C(C)(C)C2	ZINC000217593945	257131842	/nfs/dbraw/zinc/13/18/42/257131842.db2.gz	NNARFQDRZPRVPX-UHFFFAOYSA-N	-1	3	323.352	3.151	40	30		DGEBHM
[O-]c1c(C=Nc2nc[nH]n2)cc(Br)c2ccccc12	ZINC000000295414	285379773	/nfs/dbraw/zinc/37/97/73/285379773.db2.gz	XIJOELMKLABAEF-GIDUJCDVSA-N	-1	3	317.146	3.177	40	30		DGEBHM
[O-]c1c(C=Nc2nnc[nH]2)cc(Br)c2ccccc12	ZINC000000295414	285379774	/nfs/dbraw/zinc/37/97/74/285379774.db2.gz	XIJOELMKLABAEF-GIDUJCDVSA-N	-1	3	317.146	3.177	40	30		DGEBHM
CC(C)OC(=O)COc1ccc(/C=N/c2ccc([O-])cc2)cc1	ZINC000409190547	434598288	/nfs/dbraw/zinc/59/82/88/434598288.db2.gz	RZYOFPSLFMSNHT-YBFXNURJSA-N	-1	3	313.353	3.473	40	30		DGEBHM
CCCCCCCCCCSc1nc2c([n-]1)[nH]c(=O)[nH]c2=O	ZINC000001574524	528126305	/nfs/dbraw/zinc/12/63/05/528126305.db2.gz	BATGFYRRVUTLOQ-UHFFFAOYSA-N	-1	3	324.450	3.172	40	30		DGEBHM
COC(=O)CCCCCc1noc2c1/C(=N\[O-])CC(C)(C)C2	ZINC000006263438	181324558	/nfs/dbraw/zinc/32/45/58/181324558.db2.gz	YABLYPQGMLXJIS-ATVHPVEESA-N	-1	3	308.378	3.101	40	30		DGEBHM
CCc1ccc(C(=O)NC(=S)[N-]c2ccccc2C#N)cc1	ZINC000009064162	431422498	/nfs/dbraw/zinc/42/24/98/431422498.db2.gz	OPILPEPBDWIVAM-UHFFFAOYSA-N	-1	3	309.394	3.247	40	30		DGEBHM
COc1cc(C=NNc2ccccn2)cc(Br)c1[O-]	ZINC000037449120	431846852	/nfs/dbraw/zinc/84/68/52/431846852.db2.gz	NFKUEEHXLMBXFL-PXNMLYILSA-N	-1	3	322.162	3.004	40	30		DGEBHM
CCS(=O)(=O)[C@@H](C)/C(=N/[O-])c1ccc(-c2ccccc2)cc1	ZINC000096524515	431955287	/nfs/dbraw/zinc/95/52/87/431955287.db2.gz	KSPPKDYGEIUIQW-FKEVTRRJSA-N	-1	3	317.410	3.355	40	30		DGEBHM
O=C1c2c(O)ccc([O-])c2C(=O)C(Oc2ccccc2)=C1Cl	ZINC000100253829	431981810	/nfs/dbraw/zinc/98/18/10/431981810.db2.gz	TYEXJNWNPHKAAX-UHFFFAOYSA-N	-1	3	316.696	3.006	40	30		DGEBHM
O=C1c2c([O-])ccc(O)c2C(=O)C(Oc2ccccc2)=C1Cl	ZINC000100253829	431981811	/nfs/dbraw/zinc/98/18/11/431981811.db2.gz	TYEXJNWNPHKAAX-UHFFFAOYSA-N	-1	3	316.696	3.006	40	30		DGEBHM
O=C1[N-]/C(=N\N=C\c2ccccc2F)S[C@@H]1c1ccccc1	ZINC000059474393	431998622	/nfs/dbraw/zinc/99/86/22/431998622.db2.gz	OUEIYSRKFNGQOQ-YFEUJDIGSA-N	-1	3	313.357	3.120	40	30		DGEBHM
N#CCSc1nnc(-c2ccccc2[O-])n1-c1ccccc1	ZINC000004921824	181173193	/nfs/dbraw/zinc/17/31/93/181173193.db2.gz	XTDKDQARWZBEJY-UHFFFAOYSA-N	-1	3	308.366	3.256	40	30		DGEBHM
C#C[C@]1(O)CC[C@H]2[C@@H]3CC(=O)c4cc([O-])ccc4[C@H]3CC[C@@]21C	ZINC000034397629	275721045	/nfs/dbraw/zinc/72/10/45/275721045.db2.gz	QHTAUDUBRNENFJ-VCNAKFCDSA-N	-1	3	310.393	3.253	40	30	in-vitro	DGEBHM
N#Cc1ccccc1[N-]C(=S)NC(=O)C=Cc1ccccc1	ZINC000000266968	431156444	/nfs/dbraw/zinc/15/64/44/431156444.db2.gz	VNGXXKLCABNSHY-ZHACJKMWSA-N	-1	3	307.378	3.085	40	30		DGEBHM
Cn1c(SCc2ccccc2C#N)nnc1-c1ccccc1[O-]	ZINC000001332685	431218875	/nfs/dbraw/zinc/21/88/75/431218875.db2.gz	ZEGDXQMEAWPTFE-UHFFFAOYSA-N	-1	3	322.393	3.352	40	30		DGEBHM
O=C1C(=Cc2ccccc2)C(=O)C(CCc2ccccc2)=C1[O-]	ZINC000001610559	431234094	/nfs/dbraw/zinc/23/40/94/431234094.db2.gz	RIIOFXCSIBZUIM-MUBYSKIDSA-N	-1	3	304.345	3.040	40	30		DGEBHM
COc1cc(/C=N/N=C\c2ccco2)cc(Br)c1[O-]	ZINC000008637402	431402614	/nfs/dbraw/zinc/40/26/14/431402614.db2.gz	WGJYXHAHVQLZRV-AUYDJSIHSA-N	-1	3	323.146	3.209	40	30		DGEBHM
COc1ccc(C=[NH+][N-]c2nnc(SCCC(C)C)[n-]2)cc1	ZINC000009695128	431444992	/nfs/dbraw/zinc/44/49/92/431444992.db2.gz	PCYJITQPMVXYBK-MHWRWJLKSA-N	-1	3	319.434	3.398	40	30		DGEBHM
Cc1sc([N-]C(=S)NC(=O)c2cccs2)c(C#N)c1C	ZINC000014257835	431586613	/nfs/dbraw/zinc/58/66/13/431586613.db2.gz	YBTGMIHRIWGNDG-UHFFFAOYSA-N	-1	3	321.452	3.425	40	30		DGEBHM
Cc1ccc(NN=C2C(=O)[N-]c3c2cc(F)cc3F)cc1C	ZINC000223751768	432678358	/nfs/dbraw/zinc/67/83/58/432678358.db2.gz	OYHWAASUABZOAU-UHFFFAOYSA-N	-1	3	301.296	3.350	40	30		DGEBHM
C/C(=N\[O-])c1sc(-c2nc(C)c(/C(C)=N/O)s2)nc1C	ZINC000104292007	432016607	/nfs/dbraw/zinc/01/66/07/432016607.db2.gz	CGLXPXSSJZXUCA-BGPOSVGRSA-N	-1	3	310.404	3.280	40	30		DGEBHM
CC(=O)C1=C([O-])C(=O)N(c2ccccc2F)[C@@H]1c1ccccc1	ZINC000001438426	431225443	/nfs/dbraw/zinc/22/54/43/431225443.db2.gz	VBKJDUHNKDSDJI-MRXNPFEDSA-N	-1	3	311.312	3.315	40	30		DGEBHM
CC([O-])=C1C(=O)C(=O)N(c2ccccc2F)[C@@H]1c1ccccc1	ZINC000001438426	431225451	/nfs/dbraw/zinc/22/54/51/431225451.db2.gz	VBKJDUHNKDSDJI-MRXNPFEDSA-N	-1	3	311.312	3.315	40	30		DGEBHM
COc1cc(Cl)cc(C=NNc2ccc([N+](=O)[O-])cc2)c1[O-]	ZINC000096488873	431953668	/nfs/dbraw/zinc/95/36/68/431953668.db2.gz	QGRJFSLXRCKTGZ-PXNMLYILSA-N	-1	3	321.720	3.408	40	30		DGEBHM
[O-]c1ccccc1/C=N\NC(F)(F)C(F)(F)C(F)(F)F	ZINC000409032550	434594083	/nfs/dbraw/zinc/59/40/83/434594083.db2.gz	JWLNWMRISZQZDL-DVZOWYKESA-N	-1	3	304.165	3.106	40	30		DGEBHM
COc1cc(-c2c(C#N)c(N)ncc2-c2ccccc2)ccc1[O-]	ZINC000408976440	434595355	/nfs/dbraw/zinc/59/53/55/434595355.db2.gz	AUPKNIWXHNYORP-UHFFFAOYSA-N	-1	3	317.348	3.584	40	30		DGEBHM