smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)N1CCC(c2csc([N-]c3ncccn3)n2)CC1	ZINC000072363471	191132954	/nfs/dbraw/zinc/13/29/54/191132954.db2.gz	HOSWVZLKANQGME-UHFFFAOYSA-N	-1	3	303.435	3.265	40	0		DGABHM
CCc1cc(S(=O)(=O)[N-]c2ccc(OC)cc2)ccc1OC	ZINC000074935033	191389934	/nfs/dbraw/zinc/38/99/34/191389934.db2.gz	GYHYMYOWFPTYSA-UHFFFAOYSA-N	-1	3	321.398	3.067	40	0		DGABHM
COC(=O)N1NC2=C(C[C@@H](C(C)(C)C)CC2)[C@]1([O-])C(F)(F)F	ZINC000409106414	291189509	/nfs/dbraw/zinc/18/95/09/291189509.db2.gz	LYTQNJILMVMVKP-RVBZMBCESA-N	-1	3	322.327	3.138	40	0		DGABHM
O=C(Cn1cnc2ccccc21)Nc1cc(Cl)ccc1[O-]	ZINC000016545629	182048964	/nfs/dbraw/zinc/04/89/64/182048964.db2.gz	ZGKVGSLASLWKIJ-UHFFFAOYSA-N	-1	3	301.733	3.034	40	0		DGABHM
Cc1noc(C)c1C(=O)[N-]c1nnc(-c2ccccc2)s1	ZINC000000204444	431144114	/nfs/dbraw/zinc/14/41/14/431144114.db2.gz	HBBWRQFKWKHUEU-UHFFFAOYSA-N	-1	3	300.343	3.062	40	0		DGABHM
O=C1[N-]C(=O)[C@@](c2ccc(Cl)cc2)(c2cccc(Cl)c2)N1	ZINC000002046149	431244476	/nfs/dbraw/zinc/24/44/76/431244476.db2.gz	NVXXMIBJZKNOQN-OAHLLOKOSA-N	-1	3	321.163	3.076	40	0		DGABHM
[O-]c1cc(O)ccc1-c1nc2cnccn2c1NC1CCCC1	ZINC000012113804	431491625	/nfs/dbraw/zinc/49/16/25/431491625.db2.gz	XGPRKXDOILUDAT-UHFFFAOYSA-N	-1	3	310.357	3.162	40	0		DGABHM
CC(C)[C@@H]1CO[C@]2(C1)CCCN(C(=O)c1ccc([O-])cc1)C2	ZINC000096222046	280017048	/nfs/dbraw/zinc/01/70/48/280017048.db2.gz	FZGBTTDKJBUPJS-YJBOKZPZSA-N	-1	3	303.402	3.060	40	0		DGABHM
O=C(NC(=S)Nc1cc(Cl)ccc1[O-])c1cccs1	ZINC000014006055	431576902	/nfs/dbraw/zinc/57/69/02/431576902.db2.gz	QZGBEPIXBXAIIG-UHFFFAOYSA-N	-1	3	312.803	3.234	40	0		DGABHM
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3)c1	ZINC000078403860	431665652	/nfs/dbraw/zinc/66/56/52/431665652.db2.gz	XTXUHBDWCGFONF-ZDUSSCGKSA-N	-1	3	316.426	3.461	40	0		DGABHM
Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccc(F)cc1F	ZINC000045866057	431890674	/nfs/dbraw/zinc/89/06/74/431890674.db2.gz	KUUYYYZEMQLLLK-UHFFFAOYSA-N	-1	3	301.289	3.213	40	0		DGABHM
CC(C)[C@H]1CO[C@]2(C1)CCCN(C(=O)c1ccc([O-])cc1)C2	ZINC000096222044	431942986	/nfs/dbraw/zinc/94/29/86/431942986.db2.gz	FZGBTTDKJBUPJS-QAPCUYQASA-N	-1	3	303.402	3.060	40	0		DGABHM
COc1ccc2o/c(=N\[O-])c(C(=O)Nc3ccc(C)cc3)cc2c1	ZINC000100620941	431982753	/nfs/dbraw/zinc/98/27/53/431982753.db2.gz	ACVNKAXNJVSYQE-ZZEZOPTASA-N	-1	3	324.336	3.292	40	0		DGABHM
CNc1cc([C@H]2CCCN2Cc2ccccc2C(=O)[O-])ccn1	ZINC000257222542	432419913	/nfs/dbraw/zinc/41/99/13/432419913.db2.gz	DTRXTAODHXBOMV-MRXNPFEDSA-N	-1	3	311.385	3.159	40	0		DGABHM
CCc1nc2c(c(=O)[n-]1)[C@H](c1ccc(Cl)cc1)C(C)(C)O2	ZINC000008642339	288629762	/nfs/dbraw/zinc/62/97/62/288629762.db2.gz	BQEWUNDEJADDOO-ZDUSSCGKSA-N	-1	3	304.777	3.289	40	0		DGABHM
CC(C)[C@@H]1C[C@H](Cc2nc(-c3ccc([O-])cc3)no2)CCO1	ZINC000331245247	432937088	/nfs/dbraw/zinc/93/70/88/432937088.db2.gz	TVNQUFFNRYSYEO-DOMZBBRYSA-N	-1	3	302.374	3.436	40	0		DGABHM
O=C([O-])c1ccc(Cl)c(CN2CC[C@@H](c3cccnc3)C2)c1	ZINC000520240256	435730752	/nfs/dbraw/zinc/73/07/52/435730752.db2.gz	PVHUVFALFLLZOO-CQSZACIVSA-N	-1	3	316.788	3.423	40	0		DGABHM
CC[C@@H](C)Oc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	ZINC000004627958	181130722	/nfs/dbraw/zinc/13/07/22/181130722.db2.gz	AWEOCLXNZWABBJ-GFCCVEGCSA-N	-1	3	320.414	3.247	40	0		DGABHM
Cc1ccc(/C=C2/[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)o1	ZINC000409172543	229636127	/nfs/dbraw/zinc/63/61/27/229636127.db2.gz	KLRHLGQLTOSKPR-MDWZMJQESA-N	-1	3	302.717	3.339	40	0		DGABHM
O=S1(=O)N=C(Cl)[N-]c2c(Cl)ccc(C(F)(F)F)c21	ZINC000095096728	280351843	/nfs/dbraw/zinc/35/18/43/280351843.db2.gz	IMNDSHLPSFSYRB-UHFFFAOYSA-N	-1	3	319.091	3.068	40	0		DGABHM
Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3)cc1C	ZINC000078403859	431667170	/nfs/dbraw/zinc/66/71/70/431667170.db2.gz	GCSBXSGYRXVCJG-CYBMUJFWSA-N	-1	3	316.426	3.461	40	0		DGABHM
Cc1cc(=O)[n-]c(-c2cccc(NC(=O)c3ccccc3F)c2)n1	ZINC000047318272	431907958	/nfs/dbraw/zinc/90/79/58/431907958.db2.gz	ULHANLCGFGHGKP-UHFFFAOYSA-N	-1	3	323.327	3.137	40	0		DGABHM
CCc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(Cl)cc1)C(C)(C)O2	ZINC000009692024	288629720	/nfs/dbraw/zinc/62/97/20/288629720.db2.gz	BQEWUNDEJADDOO-CYBMUJFWSA-N	-1	3	304.777	3.289	40	0		DGABHM
O=Cc1ccc(Sc2nc(COc3ccccc3F)n[n-]2)o1	ZINC000408552777	434586647	/nfs/dbraw/zinc/58/66/47/434586647.db2.gz	NSBNUCWJLWNKKW-UHFFFAOYSA-N	-1	3	319.317	3.080	40	0		DGABHM
O=Cc1ccc(Sc2n[n-]c(COc3ccccc3F)n2)o1	ZINC000408552777	434586652	/nfs/dbraw/zinc/58/66/52/434586652.db2.gz	NSBNUCWJLWNKKW-UHFFFAOYSA-N	-1	3	319.317	3.080	40	0		DGABHM
CCOC(=O)C(Cc1ccc(Cl)nc1)=C([O-])c1ccccc1	ZINC000408731848	434591703	/nfs/dbraw/zinc/59/17/03/434591703.db2.gz	NKJSXCYIYYTPSM-AWEZNQCLSA-N	-1	3	317.772	3.340	40	0		DGABHM
c1cnc([N-]c2nccnc2[C@@H]2CCCN2C2CCCC2)cn1	ZINC000072363425	191131840	/nfs/dbraw/zinc/13/18/40/191131840.db2.gz	HNWFBIMAMJSTNV-AWEZNQCLSA-N	-1	3	310.405	3.090	40	0		DGABHM
COc1ccc([C@H]2CC(=O)c3c([O-])cc(C)cc3O2)cc1O	ZINC000004348895	181100985	/nfs/dbraw/zinc/10/09/85/181100985.db2.gz	LGLTYGYWJYRBBO-OAHLLOKOSA-N	-1	3	300.310	3.121	40	0		DGABHM
CCc1cc(S(=O)(=O)[N-]c2ccccc2F)ccc1OC	ZINC000074935030	191389643	/nfs/dbraw/zinc/38/96/43/191389643.db2.gz	WRBULUOJTFHOPJ-UHFFFAOYSA-N	-1	3	309.362	3.198	40	0		DGABHM
O=C1[N-]C(=O)C(=Cc2c[nH]c3ccc(Br)cc23)S1	ZINC000001100723	284858397	/nfs/dbraw/zinc/85/83/97/284858397.db2.gz	ZJMRNKDBXYBSQT-XCVCLJGOSA-N	-1	3	323.171	3.254	40	0		DGABHM
CCc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2[O-])cc1	ZINC000021596402	257217648	/nfs/dbraw/zinc/21/76/48/257217648.db2.gz	CHIRYCKSSMGTCC-UHFFFAOYSA-N	-1	3	314.410	3.390	40	0		DGABHM
O=C([O-])c1cccc(OCCCN2CCc3ccccc3C2)c1	ZINC000008731587	431409518	/nfs/dbraw/zinc/40/95/18/431409518.db2.gz	NYQWIAGZNMGMGV-UHFFFAOYSA-N	-1	3	311.381	3.212	40	0		DGABHM
Cc1cccc(C(=O)N2NC(C(C)C)=C[C@@]2([O-])C(F)(F)F)c1	ZINC000017087107	431615880	/nfs/dbraw/zinc/61/58/80/431615880.db2.gz	ZEUAWJYWCHSVAA-CQSZACIVSA-N	-1	3	314.307	3.104	40	0		DGABHM
Cc1cc(C)c([N-]S(=O)(=O)c2ccc3c(c2)CCN3)c(C)c1	ZINC000078403720	431665513	/nfs/dbraw/zinc/66/55/13/431665513.db2.gz	LENZJRXRQWBLSV-UHFFFAOYSA-N	-1	3	316.426	3.381	40	0		DGABHM
Cc1cc2nc(-c3ccc(-n4cnnc4)cc3[O-])oc2cc1C	ZINC000045920457	280703930	/nfs/dbraw/zinc/70/39/30/280703930.db2.gz	ZIERJUCURSHMCJ-UHFFFAOYSA-N	-1	3	306.325	3.398	40	0		DGABHM
COc1ccc(S(=O)(=O)[N-]c2ccccc2Cl)cc1F	ZINC000032585542	431785035	/nfs/dbraw/zinc/78/50/35/431785035.db2.gz	YCSKOFSCCWRQPU-UHFFFAOYSA-N	-1	3	315.753	3.289	40	0		DGABHM
CCCC[C@@H](C)Sc1nc2c([S-])n(C)c(=O)n(C)c-2n1	ZINC000102903034	432000052	/nfs/dbraw/zinc/00/00/52/432000052.db2.gz	GSHKIOMIOUHOPF-MRVPVSSYSA-N	-1	3	312.464	3.000	40	0		DGABHM
CCCC[C@@H](C)Sc1nc2c([n-]1)n(C)c(=O)n(C)c2=S	ZINC000102903034	432000055	/nfs/dbraw/zinc/00/00/55/432000055.db2.gz	GSHKIOMIOUHOPF-MRVPVSSYSA-N	-1	3	312.464	3.000	40	0		DGABHM
O=C([O-])[C@H]1C[C@H]2C[C@H](CN(Cc3cccnc3)C2)c2ccccc21	ZINC000665887157	436091820	/nfs/dbraw/zinc/09/18/20/436091820.db2.gz	CGUOIWJAVHKUCD-MDZRGWNJSA-N	-1	3	322.408	3.259	40	0		DGABHM
Cc1ccc(C(=O)c2cnc3cc4c(cc3c2[O-])OCO4)cc1C	ZINC000067340932	1195623075	/nfs/dbraw/zinc/62/30/75/1195623075.db2.gz	WPNWBZJWBFYMBA-UHFFFAOYSA-N	-1	3	321.332	3.105	40	0		DGABHM
Cc1cc(C)c(S(=O)(=O)[N-]c2cccnc2Cl)cc1C	ZINC000016780751	182060907	/nfs/dbraw/zinc/06/09/07/182060907.db2.gz	BFTDPZFBYJYJJZ-UHFFFAOYSA-N	-1	3	310.806	3.461	40	0		DGABHM
Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3)c(C)c1	ZINC000020431725	182217435	/nfs/dbraw/zinc/21/74/35/182217435.db2.gz	PJNJSWVCZPSNOH-UHFFFAOYSA-N	-1	3	302.399	3.072	40	0		DGABHM
Cc1nnsc1C(=O)[N-]c1nc2cc(Cl)ccc2s1	ZINC000041104985	183166070	/nfs/dbraw/zinc/16/60/70/183166070.db2.gz	JEQHXLHVPDHORH-UHFFFAOYSA-N	-1	3	310.791	3.362	40	0		DGABHM
C[C@@H]1CCC2=C(C1)[C@]([O-])(C(F)(F)F)N(C(=O)OC(C)(C)C)N2	ZINC000409061744	296301902	/nfs/dbraw/zinc/30/19/02/296301902.db2.gz	HCOAZUAYCICIML-ZDMBXUJBSA-N	-1	3	322.327	3.280	40	0		DGABHM
O=C(N[C@H](c1ccc(Cl)cc1)C1CCCC1)c1c[n-]nn1	ZINC000171533326	400801389	/nfs/dbraw/zinc/80/13/89/400801389.db2.gz	MLDIPJJCMLBJQK-AWEZNQCLSA-N	-1	3	304.781	3.119	40	0		DGABHM
O=C(N[C@H](c1ccc(Cl)cc1)C1CCCC1)c1cnn[n-]1	ZINC000171533326	400801394	/nfs/dbraw/zinc/80/13/94/400801394.db2.gz	MLDIPJJCMLBJQK-AWEZNQCLSA-N	-1	3	304.781	3.119	40	0		DGABHM
O=C(N[C@H](c1ccc(Cl)cc1)C1CCCC1)c1cn[n-]n1	ZINC000171533326	400801401	/nfs/dbraw/zinc/80/14/01/400801401.db2.gz	MLDIPJJCMLBJQK-AWEZNQCLSA-N	-1	3	304.781	3.119	40	0		DGABHM
CC(C)CC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2)N1	ZINC000000356224	431170963	/nfs/dbraw/zinc/17/09/63/431170963.db2.gz	FAYMQIOQBIXTRB-CQSZACIVSA-N	-1	3	314.307	3.186	40	0		DGABHM
CC(C)Oc1ccc([N-]S(=O)(=O)c2ccc(F)cc2)cc1	ZINC000035097927	431824707	/nfs/dbraw/zinc/82/47/07/431824707.db2.gz	KUHAWYBPYUOHQP-UHFFFAOYSA-N	-1	3	309.362	3.414	40	0		DGABHM
CCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2cccc(F)c2)N1	ZINC000409091576	434598270	/nfs/dbraw/zinc/59/82/70/434598270.db2.gz	VHSVEGBYCQQIEW-CYBMUJFWSA-N	-1	3	318.270	3.079	40	0		DGABHM
NC(=S)Nc1ccc([O-])c(-c2nc3ccccc3s2)c1	ZINC000020154655	182193284	/nfs/dbraw/zinc/19/32/84/182193284.db2.gz	HYUXZARMVWZETC-UHFFFAOYSA-N	-1	3	301.396	3.324	40	0		DGABHM
CC(C)CC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2)N1	ZINC000000356216	431171763	/nfs/dbraw/zinc/17/17/63/431171763.db2.gz	FAYMQIOQBIXTRB-AWEZNQCLSA-N	-1	3	314.307	3.186	40	0		DGABHM
O=C([O-])[C@@H]1C[C@H]2C[C@H](CN(Cc3cccnc3)C2)c2ccccc21	ZINC000665887156	436091788	/nfs/dbraw/zinc/09/17/88/436091788.db2.gz	CGUOIWJAVHKUCD-GPMSIDNRSA-N	-1	3	322.408	3.259	40	0		DGABHM
CCOc1ccc(Cl)cc1S(=O)(=O)[N-]CC(C)(C)C	ZINC000223005741	201629985	/nfs/dbraw/zinc/62/99/85/201629985.db2.gz	HLNKLEFOBUUFQD-UHFFFAOYSA-N	-1	3	305.827	3.063	40	0		DGABHM
CCOC(=O)CC(=O)c1ccc(OCc2ccccc2)cc1[O-]	ZINC000022058991	182307053	/nfs/dbraw/zinc/30/70/53/182307053.db2.gz	XEKOBMBXJCOCPI-UHFFFAOYSA-N	-1	3	314.337	3.107	40	0	in-vitro	DGABHM
CCCCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)C2CC2)N1	ZINC000005007963	400086261	/nfs/dbraw/zinc/08/62/61/400086261.db2.gz	LUWSKGWDRBUQGV-CYBMUJFWSA-N	-1	3	306.328	3.206	40	0		DGABHM
COc1ccc(-c2nnc(-c3cc4ccccc4oc3=O)[n-]2)cc1	ZINC000000336688	431168920	/nfs/dbraw/zinc/16/89/20/431168920.db2.gz	QAOZWCOIHIJXNE-UHFFFAOYSA-N	-1	3	319.320	3.254	40	0		DGABHM
COc1ccc(-c2n[n-]c(-c3cc4ccccc4oc3=O)n2)cc1	ZINC000000336688	431168927	/nfs/dbraw/zinc/16/89/27/431168927.db2.gz	QAOZWCOIHIJXNE-UHFFFAOYSA-N	-1	3	319.320	3.254	40	0		DGABHM
COc1ccc(-c2nc(-c3cc4ccccc4oc3=O)n[n-]2)cc1	ZINC000000336688	431168932	/nfs/dbraw/zinc/16/89/32/431168932.db2.gz	QAOZWCOIHIJXNE-UHFFFAOYSA-N	-1	3	319.320	3.254	40	0		DGABHM
CC1=C(C)SC(=C2Sc3[n-]c(=O)[nH]c(=O)c3S2)S1	ZINC000001636581	431232801	/nfs/dbraw/zinc/23/28/01/431232801.db2.gz	HEGJLDDPEVAORA-UHFFFAOYSA-N	-1	3	316.454	3.119	40	0		DGABHM
CC1=C(C)SC(=C2Sc3[nH]c(=O)[n-]c(=O)c3S2)S1	ZINC000001636581	431232803	/nfs/dbraw/zinc/23/28/03/431232803.db2.gz	HEGJLDDPEVAORA-UHFFFAOYSA-N	-1	3	316.454	3.119	40	0		DGABHM
Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3)cc1C	ZINC000078403856	431665889	/nfs/dbraw/zinc/66/58/89/431665889.db2.gz	GCSBXSGYRXVCJG-ZDUSSCGKSA-N	-1	3	316.426	3.461	40	0		DGABHM
CCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccc(F)cc2)N1	ZINC000032100695	431770338	/nfs/dbraw/zinc/77/03/38/431770338.db2.gz	QQQLEDYMFYXCHR-CYBMUJFWSA-N	-1	3	318.270	3.079	40	0		DGABHM
Cc1ccccc1CNc1nc(-c2cc(C3CC3)[nH]n2)cc(=O)[n-]1	ZINC000100222353	431981024	/nfs/dbraw/zinc/98/10/24/431981024.db2.gz	OVNTUXZQQFSWQY-UHFFFAOYSA-N	-1	3	321.384	3.370	40	0		DGABHM
CC(C)N1CCC[C@@H]1c1cncc(-c2cccc(C(=O)[O-])c2)n1	ZINC000257285578	432425355	/nfs/dbraw/zinc/42/53/55/432425355.db2.gz	PHVWJVBSQBZBFK-QGZVFWFLSA-N	-1	3	311.385	3.387	40	0		DGABHM
C[C@@H]1CC[C@H](C(=O)[O-])[C@H](C)N1Cc1ccc(C(F)(F)F)cn1	ZINC000569868385	435570288	/nfs/dbraw/zinc/57/02/88/435570288.db2.gz	CDMNBIOBUZNJHL-NRUUGDAUSA-N	-1	3	316.323	3.174	40	0		DGABHM
Cc1cc(Cl)ccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2	ZINC000078403657	191858035	/nfs/dbraw/zinc/85/80/35/191858035.db2.gz	UPLICOOMGVOAMP-UHFFFAOYSA-N	-1	3	322.817	3.417	40	0		DGABHM
COc1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1OC	ZINC000006919676	181406553	/nfs/dbraw/zinc/40/65/53/181406553.db2.gz	GRGYJHUZUZBOCP-UHFFFAOYSA-N	-1	3	321.398	3.121	40	0		DGABHM
CC(C)N1CCC[C@H]1c1cncc(-c2ccccc2C(=O)[O-])n1	ZINC000257310648	203033308	/nfs/dbraw/zinc/03/33/08/203033308.db2.gz	UFYNNVBXFAGATB-KRWDZBQOSA-N	-1	3	311.385	3.387	40	0		DGABHM
C[C@@H](OC(=O)c1ccc([O-])cc1O)C(=O)c1cccc(Cl)c1	ZINC000010386786	181668296	/nfs/dbraw/zinc/66/82/96/181668296.db2.gz	KEUVPYHXGDZDGA-SECBINFHSA-N	-1	3	320.728	3.179	40	0		DGABHM
CCc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2	ZINC000020431813	182217409	/nfs/dbraw/zinc/21/74/09/182217409.db2.gz	MESDOEONUOJGPI-UHFFFAOYSA-N	-1	3	302.399	3.018	40	0		DGABHM
COc1ccc(Cl)cc1S(=O)(=O)[N-]CC1=CCCCC1	ZINC000022259119	182316005	/nfs/dbraw/zinc/31/60/05/182316005.db2.gz	QYTDSAOZOUCKIX-UHFFFAOYSA-N	-1	3	315.822	3.127	40	0		DGABHM
O=C1[N-]C(=O)[C@](c2ccccc2)(c2ccc(Cl)cc2Cl)N1	ZINC000001682842	296358794	/nfs/dbraw/zinc/35/87/94/296358794.db2.gz	AJJZPKHCVNIAJX-HNNXBMFYSA-N	-1	3	321.163	3.076	40	0		DGABHM
COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1C	ZINC000032585639	400369649	/nfs/dbraw/zinc/36/96/49/400369649.db2.gz	GTEHSIZFGFQIHN-UHFFFAOYSA-N	-1	3	311.790	3.458	40	0		DGABHM
Cc1cccc(C(=O)N2NC(C(C)C)=C[C@]2([O-])C(F)(F)F)c1	ZINC000017087106	431615529	/nfs/dbraw/zinc/61/55/29/431615529.db2.gz	ZEUAWJYWCHSVAA-AWEZNQCLSA-N	-1	3	314.307	3.104	40	0		DGABHM
CCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3)cc1	ZINC000078403871	431666040	/nfs/dbraw/zinc/66/60/40/431666040.db2.gz	PMYQTSKQGWAQOI-LBPRGKRZSA-N	-1	3	316.426	3.406	40	0		DGABHM
C[C@@H]1Cc2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2N1	ZINC000078403899	431666628	/nfs/dbraw/zinc/66/66/28/431666628.db2.gz	BUXMXRRYWPSKRT-SNVBAGLBSA-N	-1	3	322.817	3.497	40	0		DGABHM
Cc1noc(C)c1S(=O)(=O)[N-]c1c(Cl)cccc1Cl	ZINC000028233014	431702697	/nfs/dbraw/zinc/70/26/97/431702697.db2.gz	RWQYIJSEJCPLFR-UHFFFAOYSA-N	-1	3	321.185	3.399	40	0		DGABHM
COc1cc(C)c(S(=O)(=O)[N-]c2cccc(F)c2)c(C)c1	ZINC000029046210	431715135	/nfs/dbraw/zinc/71/51/35/431715135.db2.gz	HFANEEXZVDATFU-UHFFFAOYSA-N	-1	3	309.362	3.252	40	0		DGABHM
COc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1C	ZINC000032585509	431785435	/nfs/dbraw/zinc/78/54/35/431785435.db2.gz	SYTJTDARVRVPTB-UHFFFAOYSA-N	-1	3	305.399	3.421	40	0		DGABHM
Cc1cc2nc(-c3ccc(-n4cnnc4)cc3[O-])oc2c(C)c1	ZINC000045920455	431891488	/nfs/dbraw/zinc/89/14/88/431891488.db2.gz	YFSWEWKEIGHDNF-UHFFFAOYSA-N	-1	3	306.325	3.398	40	0		DGABHM
O=c1[n-]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCSC2	ZINC000096285041	431943920	/nfs/dbraw/zinc/94/39/20/431943920.db2.gz	VKSDILZMXGBZJR-UHFFFAOYSA-N	-1	3	312.316	3.245	40	0		DGABHM
Cc1nc(-c2ccccc2C(=O)[O-])cc([C@H]2CCCCN2C)n1	ZINC000257292324	432424921	/nfs/dbraw/zinc/42/49/21/432424921.db2.gz	QKZCBOMQCURRLK-QGZVFWFLSA-N	-1	3	311.385	3.307	40	0		DGABHM
O=C1CC2(CCN(Cc3ccccc3)CC2)Oc2cc([O-])ccc21	ZINC000225819164	432699751	/nfs/dbraw/zinc/69/97/51/432699751.db2.gz	XRHQJDBNIGOJBG-UHFFFAOYSA-N	-1	3	323.392	3.392	40	0		DGABHM
O=C([O-])c1ccc(Cl)c(CN2CC[C@H](c3cccnc3)C2)c1	ZINC000520240255	435729839	/nfs/dbraw/zinc/72/98/39/435729839.db2.gz	PVHUVFALFLLZOO-AWEZNQCLSA-N	-1	3	316.788	3.423	40	0		DGABHM
Cc1nnc([N-]c2cc([C@@H]3CCCN3C(C)C)nc(C)n2)s1	ZINC000072360157	191131372	/nfs/dbraw/zinc/13/13/72/191131372.db2.gz	WUKSFIKMVSXEGU-ZDUSSCGKSA-N	-1	3	318.450	3.234	40	0		DGABHM
COc1ccc([C@@H]2CC(=O)c3c([O-])cc(C)cc3O2)cc1O	ZINC000004348890	181101185	/nfs/dbraw/zinc/10/11/85/181101185.db2.gz	LGLTYGYWJYRBBO-HNNXBMFYSA-N	-1	3	300.310	3.121	40	0		DGABHM
O=C(NCc1ccc(Cl)cc1)c1c[n-]c2ccccc2c1=O	ZINC000005974908	181302914	/nfs/dbraw/zinc/30/29/14/181302914.db2.gz	IRKIMPUKNZIHQR-UHFFFAOYSA-N	-1	3	312.756	3.112	40	0		DGABHM
CSc1nnc(NC(=O)Nc2ccc(Cl)c(Cl)c2)[n-]1	ZINC000016248663	182038667	/nfs/dbraw/zinc/03/86/67/182038667.db2.gz	JRQVXQWVLOWGPC-UHFFFAOYSA-N	-1	3	318.189	3.477	40	0		DGABHM
CSc1n[n-]c(NC(=O)Nc2ccc(Cl)c(Cl)c2)n1	ZINC000016248663	182038668	/nfs/dbraw/zinc/03/86/68/182038668.db2.gz	JRQVXQWVLOWGPC-UHFFFAOYSA-N	-1	3	318.189	3.477	40	0		DGABHM
CSc1nc(NC(=O)Nc2ccc(Cl)c(Cl)c2)n[n-]1	ZINC000016248663	182038670	/nfs/dbraw/zinc/03/86/70/182038670.db2.gz	JRQVXQWVLOWGPC-UHFFFAOYSA-N	-1	3	318.189	3.477	40	0		DGABHM
Nc1nc(-c2ccccc2)c(CCCOc2ccccc2)c(=O)[n-]1	ZINC000017040188	182070446	/nfs/dbraw/zinc/07/04/46/182070446.db2.gz	XPHAAYSGMJIEDB-UHFFFAOYSA-N	-1	3	321.380	3.031	40	0		DGABHM
CCOc1cc(-c2nc(=O)c3c(C)c(C)sc3[nH]2)ccc1[O-]	ZINC000041627473	183211666	/nfs/dbraw/zinc/21/16/66/183211666.db2.gz	OHCPPNZEANXBIT-UHFFFAOYSA-N	-1	3	316.382	3.373	40	0		DGABHM
N[C@H](CC(=O)[O-])c1ccc(-c2ccc(Br)cc2)o1	ZINC000044216719	183398593	/nfs/dbraw/zinc/39/85/93/183398593.db2.gz	FVEJIZQGYQSIOE-SNVBAGLBSA-N	-1	3	310.147	3.184	40	0		DGABHM
C[C@H](CCc1ccccc1)NC(=O)c1c[n-]c2ccccc2c1=O	ZINC000032652045	400371801	/nfs/dbraw/zinc/37/18/01/400371801.db2.gz	BSSOIWTVBJTZQV-CQSZACIVSA-N	-1	3	320.392	3.279	40	0		DGABHM
[O-]c1cc(Br)cc2cc(Br)cnc12	ZINC000013222632	296590057	/nfs/dbraw/zinc/59/00/57/296590057.db2.gz	IKRBVJIHPNQEHU-UHFFFAOYSA-N	-1	3	302.953	3.465	40	0		DGABHM
C[C@@H]1CCC[C@@H](O)CCC/C=C/c2cc([O-])cc(O)c2C(=O)O1	ZINC000004655390	277711054	/nfs/dbraw/zinc/71/10/54/277711054.db2.gz	FPQFYIAXQDXNOR-BMCHVXJUSA-N	-1	3	320.385	3.371	40	0	biogenic,in-vitro	DGABHM
CC[C@H](C)Oc1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	ZINC000001683957	431235799	/nfs/dbraw/zinc/23/57/99/431235799.db2.gz	AWEOCLXNZWABBJ-LBPRGKRZSA-N	-1	3	320.414	3.247	40	0		DGABHM
COc1ccc(C)cc1NC(=O)c1c[n-]c2ccccc2c1=O	ZINC000073509382	431370802	/nfs/dbraw/zinc/37/08/02/431370802.db2.gz	JCPPPMHFDXNRQT-UHFFFAOYSA-N	-1	3	308.337	3.097	40	0		DGABHM
COc1ccc(C)cc1NC(=O)c1cnc2ccccc2c1[O-]	ZINC000073509382	431370811	/nfs/dbraw/zinc/37/08/11/431370811.db2.gz	JCPPPMHFDXNRQT-UHFFFAOYSA-N	-1	3	308.337	3.097	40	0		DGABHM
C[C@@H]1Cc2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)ccc2N1	ZINC000078403896	431666706	/nfs/dbraw/zinc/66/67/06/431666706.db2.gz	CTYGEIKOZCZTME-SNVBAGLBSA-N	-1	3	322.817	3.497	40	0		DGABHM
COc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)c(C)c1C	ZINC000223077622	432674724	/nfs/dbraw/zinc/67/47/24/432674724.db2.gz	UERFYMXDNLRJAC-UHFFFAOYSA-N	-1	3	305.399	3.421	40	0		DGABHM
CCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2C)N1	ZINC000408737208	434591958	/nfs/dbraw/zinc/59/19/58/434591958.db2.gz	AKSOXQRJFMXBEN-AWEZNQCLSA-N	-1	3	314.307	3.248	40	0		DGABHM
COc1cc(C)c(S(=O)(=O)[N-]c2ccc(C)cc2)c(C)c1	ZINC000096659161	185385071	/nfs/dbraw/zinc/38/50/71/185385071.db2.gz	IKIFOTADUAODJR-UHFFFAOYSA-N	-1	3	305.399	3.421	40	0		DGABHM
O=S(=O)([N-]Cc1cccc2ccccc21)c1cccs1	ZINC000063764548	184287803	/nfs/dbraw/zinc/28/78/03/184287803.db2.gz	HCBYSHJGKBOPOL-UHFFFAOYSA-N	-1	3	303.408	3.380	40	0		DGABHM
O=Cc1cc(-c2ccc(C(=O)N3CCCCC3)cc2)ccc1[O-]	ZINC000065342204	184325471	/nfs/dbraw/zinc/32/54/71/184325471.db2.gz	YWJZPYDXANMTPZ-UHFFFAOYSA-N	-1	3	309.365	3.498	40	0		DGABHM
Cc1ccc(C(=O)NC(=S)Nc2ccc(C)cc2[O-])c(C)c1	ZINC000000557996	431202558	/nfs/dbraw/zinc/20/25/58/431202558.db2.gz	JUHRIDNUWSHTTM-UHFFFAOYSA-N	-1	3	314.410	3.444	40	0		DGABHM
O=S(=O)([N-][C@@H]1C[C@H]2CC[C@@H]1C2)c1cc(Cl)ccc1Cl	ZINC000001138942	431216436	/nfs/dbraw/zinc/21/64/36/431216436.db2.gz	NHZWBGHCVRQSOL-YGOYTEALSA-N	-1	3	320.241	3.460	40	0		DGABHM
O=C([N-]C1=NCCS1)NC(c1ccccc1)c1ccccc1	ZINC000003238735	431287960	/nfs/dbraw/zinc/28/79/60/431287960.db2.gz	SFLGEUKHVZFWRA-UHFFFAOYSA-N	-1	3	311.410	3.178	40	0		DGABHM
CCc1cc(S(=O)(=O)[N-]c2ccc(C)cc2)ccc1OC	ZINC000113970874	431367934	/nfs/dbraw/zinc/36/79/34/431367934.db2.gz	AQXRWPMPPJJZTI-UHFFFAOYSA-N	-1	3	305.399	3.367	40	0		DGABHM
CCc1cc(S(=O)(=O)[N-]c2cccc(C)c2)ccc1OC	ZINC000113970775	431369485	/nfs/dbraw/zinc/36/94/85/431369485.db2.gz	XRSCSJANEDHVRJ-UHFFFAOYSA-N	-1	3	305.399	3.367	40	0		DGABHM
[O-]c1cc(O)ccc1-c1nc2cnccn2c1NCc1ccco1	ZINC000012113809	431492276	/nfs/dbraw/zinc/49/22/76/431492276.db2.gz	INZHMDLGFWLQOB-UHFFFAOYSA-N	-1	3	322.324	3.013	40	0		DGABHM
O=c1oc2ccccc2c([O-])c1CN1CCc2ccccc2C1	ZINC000024102809	280397048	/nfs/dbraw/zinc/39/70/48/280397048.db2.gz	GPMHWTNFDCQCRK-UHFFFAOYSA-N	-1	3	307.349	3.057	40	0		DGABHM
CCC[C@@H](CC)Sc1nc2c([n-]1)n(C)c(=O)n(C)c2=S	ZINC000017379723	431616391	/nfs/dbraw/zinc/61/63/91/431616391.db2.gz	XQFXPCBOBLRMLU-MRVPVSSYSA-N	-1	3	312.464	3.000	40	0		DGABHM
O=C(N[C@@H]1CCCc2ccccc21)c1c[n-]c2ccccc2c1=O	ZINC000022234059	431632852	/nfs/dbraw/zinc/63/28/52/431632852.db2.gz	BFENYLQLNSOHRG-GOSISDBHSA-N	-1	3	318.376	3.336	40	0		DGABHM
C[C@H]1Cc2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)ccc2N1	ZINC000078403898	431666679	/nfs/dbraw/zinc/66/66/79/431666679.db2.gz	CTYGEIKOZCZTME-JTQLQIEISA-N	-1	3	322.817	3.497	40	0		DGABHM
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3)c1	ZINC000078403863	431667195	/nfs/dbraw/zinc/66/71/95/431667195.db2.gz	XTXUHBDWCGFONF-CYBMUJFWSA-N	-1	3	316.426	3.461	40	0		DGABHM
O=C(Nc1ccc(F)c(Cl)c1)c1cc(C(F)(F)F)n[n-]1	ZINC000028234754	431703726	/nfs/dbraw/zinc/70/37/26/431703726.db2.gz	QYXCBQUMDSYXNJ-UHFFFAOYSA-N	-1	3	307.634	3.473	40	0		DGABHM
O=C(Nc1ccc(F)c(Cl)c1)c1cc(C(F)(F)F)[n-]n1	ZINC000028234754	431703727	/nfs/dbraw/zinc/70/37/27/431703727.db2.gz	QYXCBQUMDSYXNJ-UHFFFAOYSA-N	-1	3	307.634	3.473	40	0		DGABHM
CC1=C[C@@]([O-])(C(F)(F)F)N(C(=S)c2ccc(C)cc2)N1	ZINC000059431974	431998567	/nfs/dbraw/zinc/99/85/67/431998567.db2.gz	UKFXGUJPRLHEBS-GFCCVEGCSA-N	-1	3	302.321	3.003	40	0		DGABHM
O=S(=O)([N-]Cc1ccc(Cl)cc1)c1ccc(F)s1	ZINC000252484664	432378059	/nfs/dbraw/zinc/37/80/59/432378059.db2.gz	GDXFICZHIXHMHB-UHFFFAOYSA-N	-1	3	305.783	3.019	40	0		DGABHM
CC(C)C(=O)N1NC(C2CCCCC2)=C[C@]1([O-])C(F)(F)F	ZINC000409351344	434599652	/nfs/dbraw/zinc/59/96/52/434599652.db2.gz	SOHOPWUNFMHCDL-ZDUSSCGKSA-N	-1	3	306.328	3.062	40	0		DGABHM
CC(C)C(=O)N1NC(C2CCCCC2)=C[C@@]1([O-])C(F)(F)F	ZINC000409351342	434600492	/nfs/dbraw/zinc/60/04/92/434600492.db2.gz	SOHOPWUNFMHCDL-CYBMUJFWSA-N	-1	3	306.328	3.062	40	0		DGABHM
c1cnc([N-]c2nccnc2[C@H]2CCCN2C2CCCC2)cn1	ZINC000072363426	191131866	/nfs/dbraw/zinc/13/18/66/191131866.db2.gz	HNWFBIMAMJSTNV-CQSZACIVSA-N	-1	3	310.405	3.090	40	0		DGABHM
NC(=S)Nc1ccc(-c2nc3ccccc3s2)c([O-])c1	ZINC000020154653	182193129	/nfs/dbraw/zinc/19/31/29/182193129.db2.gz	QQSDVFRQNQXVNM-UHFFFAOYSA-N	-1	3	301.396	3.324	40	0		DGABHM
Cc1ccc2nc(-c3cc(NC(N)=S)cc(C)c3[O-])oc2c1	ZINC000020154601	182193257	/nfs/dbraw/zinc/19/32/57/182193257.db2.gz	TXZUPMZHVWHIKE-UHFFFAOYSA-N	-1	3	313.382	3.473	40	0		DGABHM
COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C)cc1C	ZINC000055546830	183990920	/nfs/dbraw/zinc/99/09/20/183990920.db2.gz	ZWLMFYZNKBSTMW-UHFFFAOYSA-N	-1	3	305.399	3.421	40	0		DGABHM
[O-]n1c2c([n+]([O-])c1-c1ccccn1)-c1cccc3cccc-2c13	ZINC000006277147	285411047	/nfs/dbraw/zinc/41/10/47/285411047.db2.gz	XWZHVBZQPBBTDD-UHFFFAOYSA-N	-1	3	301.305	3.221	40	0		DGABHM
COc1cc([O-])c(OC)c2c1C(=O)C[C@H](c1ccccc1)O2	ZINC000014807132	277833665	/nfs/dbraw/zinc/83/36/65/277833665.db2.gz	JPDGNPJTSCOMQE-CYBMUJFWSA-N	-1	3	300.310	3.116	40	0		DGABHM
COc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C)c2)cc1	ZINC000028119126	431700611	/nfs/dbraw/zinc/70/06/11/431700611.db2.gz	TXRJUNMTKZWIMA-UHFFFAOYSA-N	-1	3	311.790	3.458	40	0		DGABHM
CCOc1ccc(S(=O)(=O)[N-]c2ccc(OC)cc2)cc1C	ZINC000032585576	431785420	/nfs/dbraw/zinc/78/54/20/431785420.db2.gz	RJMHNPFZPLNGNG-UHFFFAOYSA-N	-1	3	321.398	3.203	40	0		DGABHM
O=S(=O)([N-]Cc1ccccc1Cl)c1ccc(F)s1	ZINC000252492465	432380528	/nfs/dbraw/zinc/38/05/28/432380528.db2.gz	MNBRQUDPWUQJGU-UHFFFAOYSA-N	-1	3	305.783	3.019	40	0		DGABHM
CCOc1ccccc1-c1nc(Sc2ccc(C=O)o2)n[n-]1	ZINC000408558815	434585677	/nfs/dbraw/zinc/58/56/77/434585677.db2.gz	WEJJHULHJHAZKA-UHFFFAOYSA-N	-1	3	315.354	3.427	40	0		DGABHM
O=c1cc(CN(Cc2ccccc2)Cc2ccccc2)[nH]c(=O)[n-]1	ZINC000408731459	434591813	/nfs/dbraw/zinc/59/18/13/434591813.db2.gz	MUIJHNJTCLFJAD-UHFFFAOYSA-N	-1	3	321.380	3.090	40	0		DGABHM
CC(C)(C)C(=O)NC(=S)Nc1c([O-])ccc2ccccc21	ZINC000021596381	333389501	/nfs/dbraw/zinc/38/95/01/333389501.db2.gz	WDAHQPAVGAKEPB-UHFFFAOYSA-N	-1	3	302.399	3.405	40	0		DGABHM
CCc1nnc([N-]c2cccc(C3CCN(C)CC3)n2)s1	ZINC000072376124	191139633	/nfs/dbraw/zinc/13/96/33/191139633.db2.gz	AKZVDPCOJMNEHB-UHFFFAOYSA-N	-1	3	303.435	3.048	40	0		DGABHM
CCOc1ccc(S(=O)(=O)[N-]c2ccc(F)cc2F)cc1	ZINC000005126728	181206299	/nfs/dbraw/zinc/20/62/99/181206299.db2.gz	PDNSLYQQYSVMDB-UHFFFAOYSA-N	-1	3	313.325	3.164	40	0		DGABHM
O=C([O-])c1oc2ccc(Br)cc2c1OC(F)F	ZINC000096510849	193674258	/nfs/dbraw/zinc/67/42/58/193674258.db2.gz	DBBUVYFQUXJRAX-UHFFFAOYSA-N	-1	3	307.046	3.495	40	0		DGABHM
COc1ccc(S(=O)(=O)[N-]c2ccc3sncc3c2)cc1	ZINC000190154524	432127636	/nfs/dbraw/zinc/12/76/36/432127636.db2.gz	SRWRKEKIPGRHHD-UHFFFAOYSA-N	-1	3	320.395	3.106	40	0		DGABHM
Cc1nc2c(c(=O)[n-]1)CCN(Cc1ccc(Cl)c(Cl)c1)C2	ZINC000019576587	182131569	/nfs/dbraw/zinc/13/15/69/182131569.db2.gz	ITNROOHENMVCLL-UHFFFAOYSA-N	-1	3	324.211	3.356	40	0		DGABHM
O=C([O-])c1ccccc1-c1ccc(CN2CCC(O)CC2)cc1	ZINC000257280222	304266337	/nfs/dbraw/zinc/26/63/37/304266337.db2.gz	OJZJEZWZNQOLNF-UHFFFAOYSA-N	-1	3	311.381	3.009	40	0		DGABHM
Cc1nn(-c2ccccc2)c(Cl)c1C=C1SC(=O)[N-]C1=O	ZINC000001512845	431230363	/nfs/dbraw/zinc/23/03/63/431230363.db2.gz	DVGFRENVLAGYMU-YRNVUSSQSA-N	-1	3	319.773	3.158	40	0		DGABHM
Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)C[C@H](C)N2	ZINC000078403852	431667361	/nfs/dbraw/zinc/66/73/61/431667361.db2.gz	YLYXZXMUMICBQF-ZDUSSCGKSA-N	-1	3	316.426	3.461	40	0		DGABHM
COc1ccc(S(=O)(=O)[N-]c2ccc(C)c(C)c2)cc1F	ZINC000032585517	431784236	/nfs/dbraw/zinc/78/42/36/431784236.db2.gz	BYCOYYYZOOBRNM-UHFFFAOYSA-N	-1	3	309.362	3.252	40	0		DGABHM
Cc1cc(C)c(CN)c(S[C@H](C(=O)[O-])c2ccccc2)n1	ZINC000035655308	431832456	/nfs/dbraw/zinc/83/24/56/431832456.db2.gz	YUCAWRKHDXUTCX-AWEZNQCLSA-N	-1	3	302.399	3.075	40	0		DGABHM
O=C([O-])c1ccccc1-c1ccc(CN2CCC[C@@H](O)C2)cc1	ZINC000257336555	432424895	/nfs/dbraw/zinc/42/48/95/432424895.db2.gz	YOYPCCHQNKMVNF-MRXNPFEDSA-N	-1	3	311.381	3.009	40	0		DGABHM
COc1ccc(CNC(=O)c2ccc3[n-]c(Cl)nc3c2)cc1	ZINC000225976767	432702430	/nfs/dbraw/zinc/70/24/30/432702430.db2.gz	YTHXNXLWOHPQEI-UHFFFAOYSA-N	-1	3	315.760	3.155	40	0		DGABHM
O=C([N-]c1nnc(-c2ccncc2)s1)c1cc(F)ccc1F	ZINC000028221451	1193872149	/nfs/dbraw/zinc/87/21/49/1193872149.db2.gz	TYNGSHSUHGKONH-UHFFFAOYSA-N	-1	3	318.308	3.131	40	0		DGABHM
O=C([O-])CCc1cccc([C@H]2CCCN2Cc2ccccc2)n1	ZINC000257283202	304064881	/nfs/dbraw/zinc/06/48/81/304064881.db2.gz	OXEFYHBJUIUGGK-GOSISDBHSA-N	-1	3	310.397	3.436	40	0		DGABHM
Cc1ccc(Cl)cc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2	ZINC000020431719	182216961	/nfs/dbraw/zinc/21/69/61/182216961.db2.gz	SGIJZRHGQKVCCP-UHFFFAOYSA-N	-1	3	322.817	3.417	40	0		DGABHM
Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3)c1C	ZINC000020431834	182217278	/nfs/dbraw/zinc/21/72/78/182217278.db2.gz	YIIKYMUSASMRPR-UHFFFAOYSA-N	-1	3	302.399	3.072	40	0		DGABHM
Cc1cc(C)cc([N-]S(=O)(=O)c2ccc3c(c2)CCN3)c1	ZINC000020431805	182217310	/nfs/dbraw/zinc/21/73/10/182217310.db2.gz	FMJWOXTYIOISRG-UHFFFAOYSA-N	-1	3	302.399	3.072	40	0		DGABHM
O=S(=O)([N-]Cc1cccc(C(F)(F)F)c1)c1cccs1	ZINC000021821516	182294049	/nfs/dbraw/zinc/29/40/49/182294049.db2.gz	ZCWYVKVKRRYFGT-UHFFFAOYSA-N	-1	3	321.345	3.245	40	0		DGABHM
CCCCCC[N-]S(=O)(=O)c1cc(Cl)ccc1OC	ZINC000022259103	182315526	/nfs/dbraw/zinc/31/55/26/182315526.db2.gz	HYUCXERQJBGLDK-UHFFFAOYSA-N	-1	3	305.827	3.207	40	0		DGABHM
CCOc1ccc([N-]S(=O)(=O)c2ccc(F)cc2C)cc1	ZINC000041091198	183163990	/nfs/dbraw/zinc/16/39/90/183163990.db2.gz	HGHISXIYNCAUIR-UHFFFAOYSA-N	-1	3	309.362	3.334	40	0		DGABHM
Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3)c1	ZINC000078403849	431666805	/nfs/dbraw/zinc/66/68/05/431666805.db2.gz	MKSUNJPKZOINIC-CYBMUJFWSA-N	-1	3	316.426	3.461	40	0		DGABHM
O=S(=O)([N-]c1ccc(Cl)cc1)c1ccc2c(c1)CCN2	ZINC000034955661	431822588	/nfs/dbraw/zinc/82/25/88/431822588.db2.gz	AETNRIJBANZYQC-UHFFFAOYSA-N	-1	3	308.790	3.109	40	0		DGABHM
COc1ccc(Cl)cc1S(=O)(=O)[N-]CC1CCCCC1	ZINC000225205581	432687846	/nfs/dbraw/zinc/68/78/46/432687846.db2.gz	XPWLBZROJCYUTN-UHFFFAOYSA-N	-1	3	317.838	3.207	40	0		DGABHM
CC(C)[C@H]1C[C@@H](Cc2nc(-c3ccc([O-])cc3)no2)CCO1	ZINC000331245252	432937109	/nfs/dbraw/zinc/93/71/09/432937109.db2.gz	TVNQUFFNRYSYEO-SWLSCSKDSA-N	-1	3	302.374	3.436	40	0		DGABHM
COc1cccc([N-]S(=O)(=O)c2ccc(OC)c(C)c2C)c1	ZINC000074935888	191391064	/nfs/dbraw/zinc/39/10/64/191391064.db2.gz	VIARETGAVICDRZ-UHFFFAOYSA-N	-1	3	321.398	3.121	40	0		DGABHM
Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3)c1C	ZINC000078403840	191857380	/nfs/dbraw/zinc/85/73/80/191857380.db2.gz	AJOPIBMJNMVVSE-GFCCVEGCSA-N	-1	3	316.426	3.461	40	0		DGABHM
Cc1ccc(N2CCN([C@@H](C(=O)[O-])c3ccccc3)CC2)cc1C	ZINC000091690121	193091143	/nfs/dbraw/zinc/09/11/43/193091143.db2.gz	FKFNZUCBOXRSDN-LJQANCHMSA-N	-1	3	324.424	3.251	40	0		DGABHM
CCc1ccc2oc(-c3cc(NC(N)=S)ccc3[O-])nc2c1	ZINC000020154580	182193231	/nfs/dbraw/zinc/19/32/31/182193231.db2.gz	SHZBYVOEECOOLC-UHFFFAOYSA-N	-1	3	313.382	3.418	40	0		DGABHM
CCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3)cc1	ZINC000020431811	182217087	/nfs/dbraw/zinc/21/70/87/182217087.db2.gz	WPWCJDWFROKBFC-UHFFFAOYSA-N	-1	3	302.399	3.018	40	0		DGABHM
C[C@@H](NC1CCC1)c1onc(-c2ccc(F)cc2)c1C(=O)[O-]	ZINC000096296898	257215551	/nfs/dbraw/zinc/21/55/51/257215551.db2.gz	OOHKLIMSVZVTGD-SECBINFHSA-N	-1	3	304.321	3.382	40	0	biogenic,in-vitro	DGABHM
CC(C)CCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccco2)N1	ZINC000000269888	277350154	/nfs/dbraw/zinc/35/01/54/277350154.db2.gz	CTUARXDNOORRAW-CYBMUJFWSA-N	-1	3	318.295	3.169	40	0		DGABHM
COc1ccc(S(=O)(=O)[N-]c2c(C)cccc2C)cc1C	ZINC000032586615	431785196	/nfs/dbraw/zinc/78/51/96/431785196.db2.gz	YRMYGIMIFHJCHT-UHFFFAOYSA-N	-1	3	305.399	3.421	40	0		DGABHM
CC(C)c1cc(-c2cc(=O)[n-]c(NCc3cccs3)n2)n[nH]1	ZINC000100222372	431981164	/nfs/dbraw/zinc/98/11/64/431981164.db2.gz	CNZBDOWNIHOMNP-UHFFFAOYSA-N	-1	3	315.402	3.369	40	0		DGABHM
CNc1cc([C@@H]2CCCN2Cc2ccccc2C(=O)[O-])ccn1	ZINC000257222541	432421083	/nfs/dbraw/zinc/42/10/83/432421083.db2.gz	DTRXTAODHXBOMV-INIZCTEOSA-N	-1	3	311.385	3.159	40	0		DGABHM
CC(C)[C@H]1C[C@H](Cc2nc(-c3ccc([O-])cc3)no2)CCO1	ZINC000331245249	432937199	/nfs/dbraw/zinc/93/71/99/432937199.db2.gz	TVNQUFFNRYSYEO-IUODEOHRSA-N	-1	3	302.374	3.436	40	0		DGABHM
Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3)cc1C	ZINC000015823347	182019189	/nfs/dbraw/zinc/01/91/89/182019189.db2.gz	UJPXTCQTCRAEJL-UHFFFAOYSA-N	-1	3	302.399	3.072	40	0		DGABHM
O=C([O-])[C@H](Cc1cc(Cl)cc(Cl)c1)N1CCCCC1	ZINC000057630381	184042588	/nfs/dbraw/zinc/04/25/88/184042588.db2.gz	UIGCWNBSNMVFHW-ZDUSSCGKSA-N	-1	3	302.201	3.475	40	0		DGABHM
O=C([O-])c1ccccc1-c1ccc(CN2CCC[C@H](O)C2)cc1	ZINC000257336554	304266539	/nfs/dbraw/zinc/26/65/39/304266539.db2.gz	YOYPCCHQNKMVNF-INIZCTEOSA-N	-1	3	311.381	3.009	40	0		DGABHM
CCc1cc(-c2n[nH]cc2-c2nc(C)cs2)c([O-])cc1O	ZINC000000408904	431177123	/nfs/dbraw/zinc/17/71/23/431177123.db2.gz	ZNDXAXJVRDOBOO-UHFFFAOYSA-N	-1	3	301.371	3.482	40	0		DGABHM
Cc1ccc(C(=O)N2NC(C(C)C)=C[C@@]2([O-])C(F)(F)F)cc1	ZINC000000248936	431154100	/nfs/dbraw/zinc/15/41/00/431154100.db2.gz	VMYTXKPFGCFAHE-CQSZACIVSA-N	-1	3	314.307	3.104	40	0		DGABHM
O=C1c2cccc3cc(O)cc(c32)C(=O)N1c1ccccc1[O-]	ZINC000005898533	431314233	/nfs/dbraw/zinc/31/42/33/431314233.db2.gz	BKDXPDJTAKPQJB-UHFFFAOYSA-N	-1	3	305.289	3.052	40	0		DGABHM
C[C@H](OC(=O)c1ccc([O-])cc1O)C(=O)c1cccc(Cl)c1	ZINC000010386781	431458988	/nfs/dbraw/zinc/45/89/88/431458988.db2.gz	KEUVPYHXGDZDGA-VIFPVBQESA-N	-1	3	320.728	3.179	40	0		DGABHM
CC1=C[C@]([O-])(C(F)(F)F)N(C(=S)c2ccc(C)cc2)N1	ZINC000059431975	281699095	/nfs/dbraw/zinc/69/90/95/281699095.db2.gz	UKFXGUJPRLHEBS-LBPRGKRZSA-N	-1	3	302.321	3.003	40	0		DGABHM
O=C1[N-]C(=Cc2cccs2)C(=O)N1c1cccc(Cl)c1	ZINC000409075797	434595969	/nfs/dbraw/zinc/59/59/69/434595969.db2.gz	UIXZDYHVCQOAJF-XYOKQWHBSA-N	-1	3	304.758	3.499	40	0		DGABHM
Cc1ccc(NC(=S)NC(=O)c2cc(C)cc(C)c2)c([O-])c1	ZINC000000512920	332852396	/nfs/dbraw/zinc/85/23/96/332852396.db2.gz	CJQFIQKNWLHVEM-UHFFFAOYSA-N	-1	3	314.410	3.444	40	0		DGABHM
COc1ccc(S(=O)(=O)[N-]c2cc(C)cc(C)c2)cc1C	ZINC000032586199	333416807	/nfs/dbraw/zinc/41/68/07/333416807.db2.gz	CXMFSKAMYINJMX-UHFFFAOYSA-N	-1	3	305.399	3.421	40	0		DGABHM
O=S(=O)([N-][C@H]1C[C@H]2CC[C@@H]1C2)c1cc(Cl)ccc1Cl	ZINC000004891589	181168462	/nfs/dbraw/zinc/16/84/62/181168462.db2.gz	NHZWBGHCVRQSOL-SBMIAAHKSA-N	-1	3	320.241	3.460	40	0		DGABHM
Cc1cc(S(=O)(=O)[N-]c2ccc(F)cc2F)ccc1F	ZINC000074931947	191389567	/nfs/dbraw/zinc/38/95/67/191389567.db2.gz	SLXZYEJZPZYMPQ-UHFFFAOYSA-N	-1	3	301.289	3.213	40	0		DGABHM
CSc1nnc(NC(=O)Nc2cccc(C(F)(F)F)c2)[n-]1	ZINC000016248669	182038739	/nfs/dbraw/zinc/03/87/39/182038739.db2.gz	YADTWMDXRANQMX-UHFFFAOYSA-N	-1	3	317.296	3.189	40	0		DGABHM
CSc1n[n-]c(NC(=O)Nc2cccc(C(F)(F)F)c2)n1	ZINC000016248669	182038740	/nfs/dbraw/zinc/03/87/40/182038740.db2.gz	YADTWMDXRANQMX-UHFFFAOYSA-N	-1	3	317.296	3.189	40	0		DGABHM
CSc1nc(NC(=O)Nc2cccc(C(F)(F)F)c2)n[n-]1	ZINC000016248669	182038742	/nfs/dbraw/zinc/03/87/42/182038742.db2.gz	YADTWMDXRANQMX-UHFFFAOYSA-N	-1	3	317.296	3.189	40	0		DGABHM
Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3)cc1Cl	ZINC000020431748	182217200	/nfs/dbraw/zinc/21/72/00/182217200.db2.gz	WOCSJKDUCYSZDG-UHFFFAOYSA-N	-1	3	322.817	3.417	40	0		DGABHM
COc1ccc([C@@H](C)NC(=O)c2c[n-]c3ccccc3c2=O)cc1	ZINC000022234042	182314151	/nfs/dbraw/zinc/31/41/51/182314151.db2.gz	RPQARNKXKKRIKM-GFCCVEGCSA-N	-1	3	322.364	3.028	40	0		DGABHM
O=C([O-])c1ccccc1-c1ccc(CN[C@H]2CCCC[C@@H]2O)o1	ZINC000257320589	304266446	/nfs/dbraw/zinc/26/64/46/304266446.db2.gz	VXMLPZHSYQUOEI-HOTGVXAUSA-N	-1	3	315.369	3.038	40	0		DGABHM
O=C([O-])c1ccccc1-c1ccc(CN2CCCOCC2)cc1	ZINC000257294287	304266470	/nfs/dbraw/zinc/26/64/70/304266470.db2.gz	QTKLEGCDKWCKEP-UHFFFAOYSA-N	-1	3	311.381	3.274	40	0		DGABHM
C[C@@H]1CCC2=C(C1)[C@@]([O-])(C(F)(F)F)N(C(=O)OC(C)(C)C)N2	ZINC000409061743	287247022	/nfs/dbraw/zinc/24/70/22/287247022.db2.gz	HCOAZUAYCICIML-VYUIOLGVSA-N	-1	3	322.327	3.280	40	0		DGABHM
CCOc1ccc([N-]S(=O)(=O)c2ccc(CC)cc2)cc1	ZINC000000256396	431152775	/nfs/dbraw/zinc/15/27/75/431152775.db2.gz	JBAJQMXQWUPNHY-UHFFFAOYSA-N	-1	3	305.399	3.449	40	0		DGABHM
Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2	ZINC000078403855	431666267	/nfs/dbraw/zinc/66/62/67/431666267.db2.gz	YLYXZXMUMICBQF-CYBMUJFWSA-N	-1	3	316.426	3.461	40	0		DGABHM
COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2F)c(C)c1	ZINC000029046275	431713457	/nfs/dbraw/zinc/71/34/57/431713457.db2.gz	CIIFLUGUAAOLNO-UHFFFAOYSA-N	-1	3	309.362	3.252	40	0		DGABHM
O=C(COC(=O)c1ccc([O-])cc1)Cc1ccccc1Cl	ZINC000028628908	626728146	/nfs/dbraw/zinc/72/81/46/626728146.db2.gz	RIUYPVINASGARB-UHFFFAOYSA-N	-1	3	304.729	3.014	40	0		DGABHM
S=c1[n-]nc(COc2ccc(Br)cc2)s1	ZINC000026953313	1176665373	/nfs/dbraw/zinc/66/53/73/1176665373.db2.gz	SGUBNMXHQHGEKI-UHFFFAOYSA-N	-1	3	303.206	3.168	40	0		DGABHM
Cc1cc2nc(-c3cc(NC(N)=S)ccc3[O-])oc2c(C)c1	ZINC000020154592	182193482	/nfs/dbraw/zinc/19/34/82/182193482.db2.gz	NEMNNSZFGHXSJR-UHFFFAOYSA-N	-1	3	313.382	3.473	40	0		DGABHM
C[C@H](NC(=O)c1c[n-]c2ccccc2c1=O)c1ccc(F)cc1	ZINC000022605988	182327004	/nfs/dbraw/zinc/32/70/04/182327004.db2.gz	MMSGCMUDYCUOHX-NSHDSACASA-N	-1	3	310.328	3.158	40	0		DGABHM
Clc1ncnc2[n-]c(-c3ccccc3Br)nc21	ZINC000096311423	400275629	/nfs/dbraw/zinc/27/56/29/400275629.db2.gz	WFXCQDMPWOZDIL-UHFFFAOYSA-N	-1	3	309.554	3.436	40	0		DGABHM
[O-]c1cc(-n2cnnc2)ccc1-c1nc2cc(Cl)ccc2o1	ZINC000045920465	275060598	/nfs/dbraw/zinc/06/05/98/275060598.db2.gz	CZNJMIPMDIAKLF-UHFFFAOYSA-N	-1	3	312.716	3.435	40	0		DGABHM
C[C@@H](OC(=O)c1ccc([O-])cc1O)C(=O)c1ccc(Cl)cc1	ZINC000011565717	431476068	/nfs/dbraw/zinc/47/60/68/431476068.db2.gz	WVPXQMAFJFWOGI-SECBINFHSA-N	-1	3	320.728	3.179	40	0		DGABHM
CCc1nc(NC(=O)c2cc(-c3ccccn3)[n-]n2)sc1C	ZINC000012147282	431494485	/nfs/dbraw/zinc/49/44/85/431494485.db2.gz	KQGDZOIIHDPKNQ-UHFFFAOYSA-N	-1	3	313.386	3.051	40	0		DGABHM
CC(C)[C@@H]1CO[C@@]2(C1)CCCN(C(=O)c1ccc([O-])cc1)C2	ZINC000096222043	280017034	/nfs/dbraw/zinc/01/70/34/280017034.db2.gz	FZGBTTDKJBUPJS-MAUKXSAKSA-N	-1	3	303.402	3.060	40	0		DGABHM
Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3)c(C)c1	ZINC000078403844	431667639	/nfs/dbraw/zinc/66/76/39/431667639.db2.gz	LKFZFHSHVRPGGU-CYBMUJFWSA-N	-1	3	316.426	3.461	40	0		DGABHM
CCOc1cc(/C=C/C(=O)Nc2ccccc2[O-])ccc1OC	ZINC000119861102	431719333	/nfs/dbraw/zinc/71/93/33/431719333.db2.gz	FIIGZRNTFKNHMC-PKNBQFBNSA-N	-1	3	313.353	3.451	40	0		DGABHM
Cc1cc(=O)[n-]c(-c2cccc(NC(=O)c3ccc(F)cc3)c2)n1	ZINC000047318297	431907680	/nfs/dbraw/zinc/90/76/80/431907680.db2.gz	QLTFHMLNNLETJS-UHFFFAOYSA-N	-1	3	323.327	3.137	40	0		DGABHM
CCc1ccc2oc(-c3ccc(-n4cnnc4)cc3[O-])nc2c1	ZINC000045920459	431891992	/nfs/dbraw/zinc/89/19/92/431891992.db2.gz	UEGOHVFIDDHOQL-UHFFFAOYSA-N	-1	3	306.325	3.344	40	0		DGABHM
CC(C)[C@H]1CO[C@@]2(C1)CCCN(C(=O)c1ccc([O-])cc1)C2	ZINC000096222042	431942920	/nfs/dbraw/zinc/94/29/20/431942920.db2.gz	FZGBTTDKJBUPJS-CRAIPNDOSA-N	-1	3	303.402	3.060	40	0		DGABHM
CN1CCC(c2cccc(-c3cc(F)ccc3C(=O)[O-])n2)CC1	ZINC000257228078	432419785	/nfs/dbraw/zinc/41/97/85/432419785.db2.gz	FSFOFWDUCMNFAH-UHFFFAOYSA-N	-1	3	314.360	3.395	40	0		DGABHM
CCC[C@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1OCC	ZINC000408557410	434587466	/nfs/dbraw/zinc/58/74/66/434587466.db2.gz	MOLOGUBFJSZJKT-JTQLQIEISA-N	-1	3	305.827	3.206	40	0		DGABHM
Cc1cc(C)c(CN)c(S[C@@H](C(=O)[O-])c2ccccc2)n1	ZINC000035655309	301181223	/nfs/dbraw/zinc/18/12/23/301181223.db2.gz	YUCAWRKHDXUTCX-CQSZACIVSA-N	-1	3	302.399	3.075	40	0		DGABHM
O=c1c([O-])c(-c2ccc([N+](=O)[O-])cc2)oc2ccc(F)cc12	ZINC000003074448	1192886092	/nfs/dbraw/zinc/88/60/92/1192886092.db2.gz	AVQLJUYCQSPFQE-UHFFFAOYSA-N	-1	3	301.229	3.213	40	0		DGABHM
COc1ccc([N-]S(=O)(=O)c2ccc(OC)c(C)c2C)cc1	ZINC000074935889	191390748	/nfs/dbraw/zinc/39/07/48/191390748.db2.gz	JPFHEINJQVPYIZ-UHFFFAOYSA-N	-1	3	321.398	3.121	40	0		DGABHM
CCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2cc(C)cs2)N1	ZINC000005015745	181190809	/nfs/dbraw/zinc/19/08/09/181190809.db2.gz	DTGXCDQOKBYMHM-LBPRGKRZSA-N	-1	3	320.336	3.309	40	0		DGABHM
CCOC(=O)c1cn[n-]c1NC(=O)Nc1cccc2ccccc21	ZINC000006265605	181324135	/nfs/dbraw/zinc/32/41/35/181324135.db2.gz	LQLPAVZKKVIUQM-UHFFFAOYSA-N	-1	3	324.340	3.384	40	0		DGABHM
CCOC(=O)c1c[n-]nc1NC(=O)Nc1cccc2ccccc21	ZINC000006265605	181324137	/nfs/dbraw/zinc/32/41/37/181324137.db2.gz	LQLPAVZKKVIUQM-UHFFFAOYSA-N	-1	3	324.340	3.384	40	0		DGABHM
Cc1cccc2nc(-c3cc(NC(N)=S)cc(C)c3[O-])oc21	ZINC000020154589	182193499	/nfs/dbraw/zinc/19/34/99/182193499.db2.gz	KTMHADMHFGIJDU-UHFFFAOYSA-N	-1	3	313.382	3.473	40	0		DGABHM
O=C(NCc1ccccc1Cl)c1c[n-]c2ccccc2c1=O	ZINC000022233883	182314505	/nfs/dbraw/zinc/31/45/05/182314505.db2.gz	AGMWNQFLFULWQV-UHFFFAOYSA-N	-1	3	312.756	3.112	40	0		DGABHM
C[C@@H](NC(=O)c1c[n-]c2ccccc2c1=O)c1ccc(F)cc1	ZINC000022605986	182327532	/nfs/dbraw/zinc/32/75/32/182327532.db2.gz	MMSGCMUDYCUOHX-LLVKDONJSA-N	-1	3	310.328	3.158	40	0		DGABHM
COc1ccc(S(=O)(=O)[N-]c2cccc(C(C)=O)c2)cc1C	ZINC000006362204	400092168	/nfs/dbraw/zinc/09/21/68/400092168.db2.gz	ZRPKFRPRVXZOQO-UHFFFAOYSA-N	-1	3	319.382	3.007	40	0		DGABHM
CCn1cccc1/C=C1/[N-]C(=O)N(c2ccc(Cl)cc2)C1=O	ZINC000008091016	400118754	/nfs/dbraw/zinc/11/87/54/400118754.db2.gz	YPPRZCLAVYPOQU-GXDHUFHOSA-N	-1	3	315.760	3.259	40	0		DGABHM
O=S(=O)([N-]c1cccnc1Cl)c1ccc(F)c(Cl)c1	ZINC000000167000	431136518	/nfs/dbraw/zinc/13/65/18/431136518.db2.gz	FGSPUPIUPZGXNP-UHFFFAOYSA-N	-1	3	321.160	3.328	40	0		DGABHM
O=C1[N-]C(=O)[C@](c2ccc(Cl)cc2)(c2cccc(Cl)c2)N1	ZINC000001589971	431233971	/nfs/dbraw/zinc/23/39/71/431233971.db2.gz	NVXXMIBJZKNOQN-HNNXBMFYSA-N	-1	3	321.163	3.076	40	0		DGABHM
S=c1nc2ccccc2c2[n-]c(COc3ccccc3)nn21	ZINC000008559870	431403249	/nfs/dbraw/zinc/40/32/49/431403249.db2.gz	BCWKRRDHOINHGA-UHFFFAOYSA-N	-1	3	308.366	3.145	40	0		DGABHM
O=C([O-])C1(NCc2ccccc2Br)CCCCC1	ZINC000008698560	431404784	/nfs/dbraw/zinc/40/47/84/431404784.db2.gz	ZGBZCHVXQNYQNM-UHFFFAOYSA-N	-1	3	312.207	3.326	40	0		DGABHM
CCc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)C[C@H](C)N2	ZINC000078403865	431666322	/nfs/dbraw/zinc/66/63/22/431666322.db2.gz	PKZFZFPBBZOWOA-LBPRGKRZSA-N	-1	3	316.426	3.406	40	0		DGABHM
CCOc1ccc(Cl)cc1S(=O)(=O)[N-]CCC(C)C	ZINC000408554101	434586681	/nfs/dbraw/zinc/58/66/81/434586681.db2.gz	BROYKJSCOKNDPI-UHFFFAOYSA-N	-1	3	305.827	3.063	40	0		DGABHM
CCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2C)N1	ZINC000408737211	434592714	/nfs/dbraw/zinc/59/27/14/434592714.db2.gz	AKSOXQRJFMXBEN-CQSZACIVSA-N	-1	3	314.307	3.248	40	0		DGABHM
CCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2F)N1	ZINC000408738521	434593069	/nfs/dbraw/zinc/59/30/69/434593069.db2.gz	LHSLIJOSASOLAF-CYBMUJFWSA-N	-1	3	318.270	3.079	40	0		DGABHM
COc1cc(C)c(S(=O)(=O)[N-]c2cccc(C)c2)cc1C	ZINC000096659144	185385030	/nfs/dbraw/zinc/38/50/30/185385030.db2.gz	CAYGDXNCRPLFMH-UHFFFAOYSA-N	-1	3	305.399	3.421	40	0		DGABHM
CC(C)N1CCC[C@H]1c1cncc(-c2cccc(C(=O)[O-])c2)n1	ZINC000257285577	203012136	/nfs/dbraw/zinc/01/21/36/203012136.db2.gz	PHVWJVBSQBZBFK-KRWDZBQOSA-N	-1	3	311.385	3.387	40	0		DGABHM
COc1ccc(S(=O)(=O)[N-]c2cc(F)ccc2F)cc1C	ZINC000020029915	182181158	/nfs/dbraw/zinc/18/11/58/182181158.db2.gz	RYDNXKIRFXYMLT-UHFFFAOYSA-N	-1	3	313.325	3.083	40	0		DGABHM
O=C(N[C@@H](c1ccc(Cl)cc1)C1CCCC1)c1c[n-]nn1	ZINC000171533322	400800920	/nfs/dbraw/zinc/80/09/20/400800920.db2.gz	MLDIPJJCMLBJQK-CQSZACIVSA-N	-1	3	304.781	3.119	40	0		DGABHM
O=C(N[C@@H](c1ccc(Cl)cc1)C1CCCC1)c1cnn[n-]1	ZINC000171533322	400800922	/nfs/dbraw/zinc/80/09/22/400800922.db2.gz	MLDIPJJCMLBJQK-CQSZACIVSA-N	-1	3	304.781	3.119	40	0		DGABHM
O=C(N[C@@H](c1ccc(Cl)cc1)C1CCCC1)c1cn[n-]n1	ZINC000171533322	400800924	/nfs/dbraw/zinc/80/09/24/400800924.db2.gz	MLDIPJJCMLBJQK-CQSZACIVSA-N	-1	3	304.781	3.119	40	0		DGABHM
CC(C)CCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccco2)N1	ZINC000000269880	431157692	/nfs/dbraw/zinc/15/76/92/431157692.db2.gz	CTUARXDNOORRAW-ZDUSSCGKSA-N	-1	3	318.295	3.169	40	0		DGABHM
O=C1[N-]C(=O)C(c2ccc(Cl)cc2)(c2ccc(Cl)cc2)N1	ZINC000001865457	431238428	/nfs/dbraw/zinc/23/84/28/431238428.db2.gz	QUIIKRQNYWCNAM-UHFFFAOYSA-N	-1	3	321.163	3.076	40	0		DGABHM
O=C([O-])c1cccc(CN2CCC[C@]3(C2)OCc2ccccc23)c1	ZINC000263378143	280072506	/nfs/dbraw/zinc/07/25/06/280072506.db2.gz	AZZJPFFYQSWXRO-HXUWFJFHSA-N	-1	3	323.392	3.406	40	0		DGABHM
Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3)cc1	ZINC000078403835	431666201	/nfs/dbraw/zinc/66/62/01/431666201.db2.gz	OXUNTLPQMVWCKV-GFCCVEGCSA-N	-1	3	302.399	3.152	40	0		DGABHM
COc1ccccc1-n1c(COc2ccccc2)n[n-]c1=S	ZINC000026439397	431675216	/nfs/dbraw/zinc/67/52/16/431675216.db2.gz	YWNZADGVWHUCES-UHFFFAOYSA-N	-1	3	313.382	3.144	40	0		DGABHM
CCOc1ccc(S(=O)(=O)[N-]c2cccc(COC)c2)cc1	ZINC000026547287	431677948	/nfs/dbraw/zinc/67/79/48/431677948.db2.gz	VLCLTRXXPSZGIT-UHFFFAOYSA-N	-1	3	321.398	3.033	40	0		DGABHM
O=C(Nc1ccc(-n2cccn2)cc1)c1cc(-c2ccco2)[n-]n1	ZINC000028241194	431701941	/nfs/dbraw/zinc/70/19/41/431701941.db2.gz	OAKHHOMNUDUFAF-UHFFFAOYSA-N	-1	3	319.324	3.108	40	0		DGABHM
O=C(Nc1ccc(-n2cccn2)cc1)c1cc(-c2ccco2)n[n-]1	ZINC000028241194	431701945	/nfs/dbraw/zinc/70/19/45/431701945.db2.gz	OAKHHOMNUDUFAF-UHFFFAOYSA-N	-1	3	319.324	3.108	40	0		DGABHM
CCS(=O)(=O)c1cn[n-]c1-c1ccc(Cl)cc1Cl	ZINC000096510080	431954681	/nfs/dbraw/zinc/95/46/81/431954681.db2.gz	HTQLKWYWNJSHMO-UHFFFAOYSA-N	-1	3	305.186	3.177	40	0		DGABHM
CCS(=O)(=O)c1c[n-]nc1-c1ccc(Cl)cc1Cl	ZINC000096510080	431954682	/nfs/dbraw/zinc/95/46/82/431954682.db2.gz	HTQLKWYWNJSHMO-UHFFFAOYSA-N	-1	3	305.186	3.177	40	0		DGABHM
CCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccccc2F)N1	ZINC000408738522	434591572	/nfs/dbraw/zinc/59/15/72/434591572.db2.gz	LHSLIJOSASOLAF-ZDUSSCGKSA-N	-1	3	318.270	3.079	40	0		DGABHM
COc1cc(C)c(S(=O)(=O)[N-]c2ccc(F)cc2)cc1C	ZINC000055547181	183990762	/nfs/dbraw/zinc/99/07/62/183990762.db2.gz	OEGZYKHMRCWVGK-UHFFFAOYSA-N	-1	3	309.362	3.252	40	0		DGABHM
CCCCCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)C2CC2)N1	ZINC000005007965	400085862	/nfs/dbraw/zinc/08/58/62/400085862.db2.gz	LUWSKGWDRBUQGV-ZDUSSCGKSA-N	-1	3	306.328	3.206	40	0		DGABHM
Cc1ccc(C(=O)N2NC(C(C)C)=C[C@]2([O-])C(F)(F)F)cc1	ZINC000000248882	431154858	/nfs/dbraw/zinc/15/48/58/431154858.db2.gz	VMYTXKPFGCFAHE-AWEZNQCLSA-N	-1	3	314.307	3.104	40	0		DGABHM
CCc1ccc(C(=O)NC(=S)Nc2ccccc2[O-])cc1	ZINC000009064147	431422393	/nfs/dbraw/zinc/42/23/93/431422393.db2.gz	MWZLGVMJJLSNJF-UHFFFAOYSA-N	-1	3	300.383	3.081	40	0		DGABHM
COc1cc2c(cc1[O-])[C@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC2=O	ZINC000031168443	431753596	/nfs/dbraw/zinc/75/35/96/431753596.db2.gz	JKTSDLANZJEZMK-RYRKJORJSA-N	-1	3	304.386	3.042	40	0	biogenic,in-vitro	DGABHM
O=c1[nH]c(=S)[n-]c2c1cnn2-c1ccc(Cl)c(Cl)c1	ZINC000085397986	431838927	/nfs/dbraw/zinc/83/89/27/431838927.db2.gz	ZYNKRSYGHDIBFT-UHFFFAOYSA-N	-1	3	313.169	3.490	40	0		DGABHM
CC(=O)[N-]C(=O)c1ccc(-c2ccc(C)cc2Br)o1	ZINC000085346765	431839431	/nfs/dbraw/zinc/83/94/31/431839431.db2.gz	LTOVCZWBTSZAHX-UHFFFAOYSA-N	-1	3	322.158	3.294	40	0		DGABHM
O=S(=O)([N-]Cc1ccc2ccccc2c1)c1cccs1	ZINC000049282234	431938917	/nfs/dbraw/zinc/93/89/17/431938917.db2.gz	MUTRENVCNFDYAQ-UHFFFAOYSA-N	-1	3	303.408	3.380	40	0		DGABHM
COc1ccc(S(=O)(=O)[N-]c2cccc(C)c2)c(C)c1C	ZINC000225807013	432699874	/nfs/dbraw/zinc/69/98/74/432699874.db2.gz	ARKBXFWXMDWXDU-UHFFFAOYSA-N	-1	3	305.399	3.421	40	0		DGABHM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1C	ZINC000408602684	434590592	/nfs/dbraw/zinc/59/05/92/434590592.db2.gz	FHPZVHDJHWIDJH-UHFFFAOYSA-N	-1	3	318.398	3.063	40	0		DGABHM
CCOC(=O)c1sc(-c2ccc(OC(C)C)cc2)nc1[O-]	ZINC000090189520	185286474	/nfs/dbraw/zinc/28/64/74/185286474.db2.gz	GKYKBKHZCYDSPE-UHFFFAOYSA-N	-1	3	307.371	3.480	40	0		DGABHM
COC(=O)N1NC2=C(C[C@@H](C(C)(C)C)CC2)[C@]1([O-])C(F)(F)F	ZINC000409106418	291189511	/nfs/dbraw/zinc/18/95/11/291189511.db2.gz	LYTQNJILMVMVKP-RWEMILLDSA-N	-1	3	322.327	3.138	40	0		DGABHM
COc1ccc(COC(=S)[N-]C2CCCCC2)cc1OC	ZINC000016227467	182038027	/nfs/dbraw/zinc/03/80/27/182038027.db2.gz	YDGRSPRGWQWTER-UHFFFAOYSA-N	-1	3	309.431	3.428	40	0		DGABHM
O=C(Nc1ccc(F)c(F)c1F)c1c[n-]c2ccccc2c1=O	ZINC000022234085	182313960	/nfs/dbraw/zinc/31/39/60/182313960.db2.gz	YTDHBJQOIPFVFX-UHFFFAOYSA-N	-1	3	318.254	3.198	40	0		DGABHM
O=C(Nc1ccc(F)c(F)c1F)c1cnc2ccccc2c1[O-]	ZINC000022234085	182313961	/nfs/dbraw/zinc/31/39/61/182313961.db2.gz	YTDHBJQOIPFVFX-UHFFFAOYSA-N	-1	3	318.254	3.198	40	0		DGABHM
COc1ccccc1[C@@H](C)NC(=O)c1c[n-]c2ccccc2c1=O	ZINC000022234053	182314259	/nfs/dbraw/zinc/31/42/59/182314259.db2.gz	LKMDMFVTXLLOLT-GFCCVEGCSA-N	-1	3	322.364	3.028	40	0		DGABHM
COc1ccccc1[C@H](C)NC(=O)c1c[n-]c2ccccc2c1=O	ZINC000022234056	182314463	/nfs/dbraw/zinc/31/44/63/182314463.db2.gz	LKMDMFVTXLLOLT-LBPRGKRZSA-N	-1	3	322.364	3.028	40	0		DGABHM
Cc1cc(I)c([O-])cc1Br	ZINC000097437906	291926284	/nfs/dbraw/zinc/92/62/84/291926284.db2.gz	QMITYHKFHMHMQF-UHFFFAOYSA-N	-1	3	312.932	3.068	40	0		DGABHM
O=C([O-])C1(c2ccccc2)CCN(Cc2ccc(F)cc2)CC1	ZINC000320806169	257212921	/nfs/dbraw/zinc/21/29/21/257212921.db2.gz	KWAYFUUHWVPUDC-UHFFFAOYSA-N	-1	3	313.372	3.444	40	0		DGABHM
S=c1[n-]cnc2c(Br)cc(Br)cc12	ZINC000036138887	400390796	/nfs/dbraw/zinc/39/07/96/400390796.db2.gz	YLYSYCCLVLFBKH-UHFFFAOYSA-N	-1	3	320.009	3.444	40	0		DGABHM
O=S(=O)([N-]c1ccc(N2CCCC2)cc1)c1ccccc1	ZINC000007051654	431330477	/nfs/dbraw/zinc/33/04/77/431330477.db2.gz	DSTUZJIQNKIFHA-UHFFFAOYSA-N	-1	3	302.399	3.088	40	0		DGABHM
Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3)c1	ZINC000078403831	431667008	/nfs/dbraw/zinc/66/70/08/431667008.db2.gz	PCUVZXCGOLPNRR-GFCCVEGCSA-N	-1	3	302.399	3.152	40	0		DGABHM
COc1cccc(-n2c(COc3ccccc3)n[n-]c2=S)c1	ZINC000026439401	431676221	/nfs/dbraw/zinc/67/62/21/431676221.db2.gz	ADJKNIOVYVPTDT-UHFFFAOYSA-N	-1	3	313.382	3.144	40	0		DGABHM
COc1cc2c(cc1[O-])[C@]1(C)CC[C@@H](O)C(C)(C)[C@H]1CC2=O	ZINC000031168450	431752529	/nfs/dbraw/zinc/75/25/29/431752529.db2.gz	JKTSDLANZJEZMK-NUJGCVRESA-N	-1	3	304.386	3.042	40	0	biogenic,in-vitro	DGABHM
CCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccc(F)cc2)N1	ZINC000032100694	431772272	/nfs/dbraw/zinc/77/22/72/431772272.db2.gz	QQQLEDYMFYXCHR-ZDUSSCGKSA-N	-1	3	318.270	3.079	40	0		DGABHM
CCCCC[N-]S(=O)(=O)c1cc(Cl)ccc1OCC	ZINC000408556358	434587820	/nfs/dbraw/zinc/58/78/20/434587820.db2.gz	IAWVHAJIIZPXLB-UHFFFAOYSA-N	-1	3	305.827	3.207	40	0		DGABHM
Cc1cc(=O)[n-]c(Nc2nc(-c3ccc(F)cc3)cs2)n1	ZINC001740816549	1203278482	/nfs/dbraw/zinc/27/84/82/1203278482.db2.gz	KIMBPNZOVBLOLJ-UHFFFAOYSA-N	-1	3	302.334	3.497	40	0		DGABHM
Cc1cc(CNC(=O)c2ccc3[n-]c(Cl)nc3c2)c(C)n1C	ZINC000225985288	201764412	/nfs/dbraw/zinc/76/44/12/201764412.db2.gz	GKGAQYQOISILAR-UHFFFAOYSA-N	-1	3	316.792	3.102	40	0		DGABHM
COC(=O)N1NC2=C(C[C@@H](C(C)(C)C)CC2)[C@@]1([O-])C(F)(F)F	ZINC000409106406	291189499	/nfs/dbraw/zinc/18/94/99/291189499.db2.gz	LYTQNJILMVMVKP-IGJMFERPSA-N	-1	3	322.327	3.138	40	0		DGABHM
O=C([O-])[C@@H](Cc1cccc(Cl)c1Cl)N1CCCCC1	ZINC000057630384	184042684	/nfs/dbraw/zinc/04/26/84/184042684.db2.gz	BWQLVLBTIRSLEN-GFCCVEGCSA-N	-1	3	302.201	3.475	40	0		DGABHM
O=S1(=O)N=C(Cl)[N-]c2c(Cl)cc(C(F)(F)F)cc21	ZINC000095096719	285074009	/nfs/dbraw/zinc/07/40/09/285074009.db2.gz	VWDPZQLJEWKQAB-UHFFFAOYSA-N	-1	3	319.091	3.068	40	0		DGABHM
O=C([O-])c1ccc(OCCCN2CCc3ccccc3C2)cc1	ZINC000008731586	431409568	/nfs/dbraw/zinc/40/95/68/431409568.db2.gz	JCGNREXNVMNZOG-UHFFFAOYSA-N	-1	3	311.381	3.212	40	0		DGABHM
O=C1c2ccc3c4c(ccc(c42)C(=O)N1c1ccc([O-])cc1)CC3	ZINC000000784033	280330659	/nfs/dbraw/zinc/33/06/59/280330659.db2.gz	JJAJTDULOGQVBX-UHFFFAOYSA-N	-1	3	315.328	3.445	40	0		DGABHM
Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)C[C@H](C)N2	ZINC000078403824	431667702	/nfs/dbraw/zinc/66/77/02/431667702.db2.gz	KUVHPPVKPUXFSB-LBPRGKRZSA-N	-1	3	302.399	3.152	40	0		DGABHM
COc1ccc(S(=O)(=O)[N-]c2cccc(C)c2C)cc1C	ZINC000032585502	431786256	/nfs/dbraw/zinc/78/62/56/431786256.db2.gz	CHVKDHPHAOIMGM-UHFFFAOYSA-N	-1	3	305.399	3.421	40	0		DGABHM
COc1ccc(-c2noc([C@@H](C)NCC3CC3)c2C(=O)[O-])cc1	ZINC000096296890	431943562	/nfs/dbraw/zinc/94/35/62/431943562.db2.gz	HDNUUJCSNZSMJF-SNVBAGLBSA-N	-1	3	316.357	3.109	40	0	biogenic,in-vitro	DGABHM
CC(C)[C@@H]1C[C@@H](Cc2nc(-c3ccc([O-])cc3)no2)CCO1	ZINC000331245254	432937094	/nfs/dbraw/zinc/93/70/94/432937094.db2.gz	TVNQUFFNRYSYEO-WFASDCNBSA-N	-1	3	302.374	3.436	40	0		DGABHM
O=c1[n-]ncc2cn(-c3cc(C(F)(F)F)ccc3Cl)nc21	ZINC000096306034	332178706	/nfs/dbraw/zinc/17/87/06/332178706.db2.gz	CZSHKZFNRFQNDN-UHFFFAOYSA-N	-1	3	314.654	3.193	40	0		DGABHM
COc1cc(C)c(S(=O)(=O)[N-]c2ccc(C)cc2)cc1C	ZINC000096659157	185385049	/nfs/dbraw/zinc/38/50/49/185385049.db2.gz	CVRKCHBRAAPTQQ-UHFFFAOYSA-N	-1	3	305.399	3.421	40	0		DGABHM
COc1cc(C)c(S(=O)(=O)[N-]c2cccc(C)c2)c(C)c1	ZINC000096659148	185385114	/nfs/dbraw/zinc/38/51/14/185385114.db2.gz	ZLWQPMKHDQVUEB-UHFFFAOYSA-N	-1	3	305.399	3.421	40	0		DGABHM
Nc1nc(=O)[n-]c(Nc2ccc(Cl)c(Cl)c2)c1N=O	ZINC000017823682	182086063	/nfs/dbraw/zinc/08/60/63/182086063.db2.gz	ACZWXTVOAORTTK-UHFFFAOYSA-N	-1	3	300.105	3.213	40	0		DGABHM
CCOC(=O)c1c(C)nsc1[N-]C(=O)Nc1ccccc1	ZINC000020515247	182226893	/nfs/dbraw/zinc/22/68/93/182226893.db2.gz	RJHNBVMEFCNKCP-UHFFFAOYSA-N	-1	3	305.359	3.272	40	0		DGABHM
O=C1[N-]C(=O)C(=Cc2c[nH]c3ccc(Br)cc23)S1	ZINC000015922272	284857348	/nfs/dbraw/zinc/85/73/48/284857348.db2.gz	ZJMRNKDBXYBSQT-KMKOMSMNSA-N	-1	3	323.171	3.254	40	0		DGABHM
COc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2C)cc1OC	ZINC000007053149	257218550	/nfs/dbraw/zinc/21/85/50/257218550.db2.gz	FCSNZOPJSHNMEW-UHFFFAOYSA-N	-1	3	321.398	3.121	40	0		DGABHM
O=S(=O)([N-]C[C@H]1C[C@H]2CC[C@@H]1C2)c1ccc(Cl)s1	ZINC000004687115	257267633	/nfs/dbraw/zinc/26/76/33/257267633.db2.gz	AQULQMCRLFLXAW-IVZWLZJFSA-N	-1	3	305.852	3.116	40	0		DGABHM
C[C@@H]1CCC2=C(C1)[C@@]([O-])(C(F)(F)F)N(C(=O)OC(C)(C)C)N2	ZINC000409061741	287247110	/nfs/dbraw/zinc/24/71/10/287247110.db2.gz	HCOAZUAYCICIML-JRKPZEMJSA-N	-1	3	322.327	3.280	40	0		DGABHM
O=S(=O)([N-]c1ccc(N2CCCC2)cc1)c1ccc(F)cc1	ZINC000007051665	431329573	/nfs/dbraw/zinc/32/95/73/431329573.db2.gz	XIZDCCVVAVOBTL-UHFFFAOYSA-N	-1	3	320.389	3.227	40	0		DGABHM
Cc1nn(-c2ccccc2)c(Cl)c1C=C1SC(=O)[N-]C1=O	ZINC000013590105	431559214	/nfs/dbraw/zinc/55/92/14/431559214.db2.gz	DVGFRENVLAGYMU-XFFZJAGNSA-N	-1	3	319.773	3.158	40	0		DGABHM
CC(=O)[N-]C(=O)c1ccc(-c2ccc(Br)c(C)c2)o1	ZINC000085346768	431839273	/nfs/dbraw/zinc/83/92/73/431839273.db2.gz	BMKBFHHCUBIGDR-UHFFFAOYSA-N	-1	3	322.158	3.294	40	0		DGABHM
Cc1cc(=O)[n-]c(-c2cccc(NC(=O)c3ccccc3C)c2)n1	ZINC000047318200	431907499	/nfs/dbraw/zinc/90/74/99/431907499.db2.gz	DOVQLFLCIRXWRF-UHFFFAOYSA-N	-1	3	319.364	3.306	40	0		DGABHM
CCC[C@H](CC)Sc1nc2c([S-])n(C)c(=O)n(C)c-2n1	ZINC000102818115	431998621	/nfs/dbraw/zinc/99/86/21/431998621.db2.gz	XQFXPCBOBLRMLU-QMMMGPOBSA-N	-1	3	312.464	3.000	40	0		DGABHM
CCC[C@H](CC)Sc1nc2c([n-]1)n(C)c(=O)n(C)c2=S	ZINC000102818115	431998623	/nfs/dbraw/zinc/99/86/23/431998623.db2.gz	XQFXPCBOBLRMLU-QMMMGPOBSA-N	-1	3	312.464	3.000	40	0		DGABHM
Cc1nc(-c2cccc(C(=O)[O-])c2)cc([C@H]2CCCCN2C)n1	ZINC000257343821	432427266	/nfs/dbraw/zinc/42/72/66/432427266.db2.gz	ZUOGMPQGVTWYHI-QGZVFWFLSA-N	-1	3	311.385	3.307	40	0		DGABHM
Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)c1cc(C)c(C)cc1C	ZINC000223499807	432676536	/nfs/dbraw/zinc/67/65/36/432676536.db2.gz	OPZMXAAXJOUUDC-LBPRGKRZSA-N	-1	3	322.430	3.256	40	0		DGABHM
CCOC(=O)C(Cc1ccc(Cl)nc1)=C([O-])c1ccccc1	ZINC000408731849	434593552	/nfs/dbraw/zinc/59/35/52/434593552.db2.gz	NKJSXCYIYYTPSM-CQSZACIVSA-N	-1	3	317.772	3.340	40	0		DGABHM
CCCCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2ccco2)N1	ZINC000408957777	434595943	/nfs/dbraw/zinc/59/59/43/434595943.db2.gz	VWQSLYUTVKNEEN-ZDUSSCGKSA-N	-1	3	318.295	3.313	40	0		DGABHM
CCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2cc(C)cs2)N1	ZINC000005015741	181190957	/nfs/dbraw/zinc/19/09/57/181190957.db2.gz	DTGXCDQOKBYMHM-GFCCVEGCSA-N	-1	3	320.336	3.309	40	0		DGABHM
C[C@@H]1CCC2=C(C1)[C@]([O-])(C(F)(F)F)N(C(=O)OC(C)(C)C)N2	ZINC000409061742	296301874	/nfs/dbraw/zinc/30/18/74/296301874.db2.gz	HCOAZUAYCICIML-KKFJDGPESA-N	-1	3	322.327	3.280	40	0		DGABHM
O=C([O-])[C@@H](Cc1cc(Cl)cc(Cl)c1)N1CCCCC1	ZINC000057630382	184042507	/nfs/dbraw/zinc/04/25/07/184042507.db2.gz	UIGCWNBSNMVFHW-CYBMUJFWSA-N	-1	3	302.201	3.475	40	0		DGABHM
[O-]c1c(Br)cc(-c2ccccc2)cc1-n1cnnc1	ZINC000226281299	285379762	/nfs/dbraw/zinc/37/97/62/285379762.db2.gz	KGSWOXRTEYTXKH-UHFFFAOYSA-N	-1	3	316.158	3.402	40	0		DGABHM
O=C([O-])c1ccc(NC(=O)c2ccc(CN3CCCC3)cc2)cc1	ZINC000010336588	400134252	/nfs/dbraw/zinc/13/42/52/400134252.db2.gz	FCFXWKORTREXEJ-UHFFFAOYSA-N	-1	3	324.380	3.233	40	0		DGABHM
Cc1ccc(C(=O)NC(=S)Nc2ccccc2[O-])c(C)c1	ZINC000000557999	431201548	/nfs/dbraw/zinc/20/15/48/431201548.db2.gz	DRCBHFZVYRIBCN-UHFFFAOYSA-N	-1	3	300.383	3.136	40	0		DGABHM
CCCCOC(=O)[N-]C(=O)c1cc2cc(Cl)ccc2oc1=O	ZINC000001614348	431232992	/nfs/dbraw/zinc/23/29/92/431232992.db2.gz	RKIOSLZBRWCLEO-UHFFFAOYSA-N	-1	3	323.732	3.113	40	0		DGABHM
CC(=O)[N-]C(=O)c1ccc(-c2ccc(Br)cc2C)o1	ZINC000085346769	431839197	/nfs/dbraw/zinc/83/91/97/431839197.db2.gz	DKWCZMTYQQLWPU-UHFFFAOYSA-N	-1	3	322.158	3.294	40	0		DGABHM
COc1cccc([N-]S(=O)(=O)c2c(C)cc(OC)cc2C)c1	ZINC000047454258	431911375	/nfs/dbraw/zinc/91/13/75/431911375.db2.gz	XLMRJPQSOYGNHU-UHFFFAOYSA-N	-1	3	321.398	3.121	40	0		DGABHM
C[C@@H](NCC1CCCC1)c1onc(-c2cccnc2)c1C(=O)[O-]	ZINC000096296908	431943488	/nfs/dbraw/zinc/94/34/88/431943488.db2.gz	YLKATGDZOZELDS-LLVKDONJSA-N	-1	3	315.373	3.276	40	0	biogenic,in-vitro	DGABHM
COc1ccc(Cl)cc1S(=O)(=O)[N-]C(C(C)C)C(C)C	ZINC000224896052	432685532	/nfs/dbraw/zinc/68/55/32/432685532.db2.gz	QCVKJIDAUMRPLJ-UHFFFAOYSA-N	-1	3	319.854	3.308	40	0		DGABHM
CCCC1=C[C@]([O-])(C(F)(F)F)N(C(=O)c2cccc(F)c2)N1	ZINC000409091579	434597576	/nfs/dbraw/zinc/59/75/76/434597576.db2.gz	VHSVEGBYCQQIEW-ZDUSSCGKSA-N	-1	3	318.270	3.079	40	0		DGABHM
Cc1nc(-c2cccc(C(=O)[O-])c2)cc([C@@H]2CCCCN2C)n1	ZINC000257343820	203066803	/nfs/dbraw/zinc/06/68/03/203066803.db2.gz	ZUOGMPQGVTWYHI-KRWDZBQOSA-N	-1	3	311.385	3.307	40	0		DGABHM
O=C(N[C@H]1CCCc2ccccc21)c1c[n-]c2ccccc2c1=O	ZINC000022234062	284187145	/nfs/dbraw/zinc/18/71/45/284187145.db2.gz	BFENYLQLNSOHRG-SFHVURJKSA-N	-1	3	318.376	3.336	40	0		DGABHM
Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)CCN3)c1	ZINC000015823308	182019084	/nfs/dbraw/zinc/01/90/84/182019084.db2.gz	WEAQGVKIZMEXNE-UHFFFAOYSA-N	-1	3	302.399	3.072	40	0		DGABHM
O=C1[N-]C(=O)[C@@](c2ccccc2)(c2ccc(Cl)cc2Cl)N1	ZINC000002043057	296358043	/nfs/dbraw/zinc/35/80/43/296358043.db2.gz	AJJZPKHCVNIAJX-OAHLLOKOSA-N	-1	3	321.163	3.076	40	0		DGABHM
CC(C)(C)c1ccc([N-]S(=O)(=O)c2ccc(N)cc2)cc1	ZINC000001683553	277267987	/nfs/dbraw/zinc/26/79/87/277267987.db2.gz	QBRHVORBTKVOQZ-UHFFFAOYSA-N	-1	3	304.415	3.367	40	0	in-vitro	DGABHM
Cc1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3)c1	ZINC000078403847	431667347	/nfs/dbraw/zinc/66/73/47/431667347.db2.gz	MKSUNJPKZOINIC-ZDUSSCGKSA-N	-1	3	316.426	3.461	40	0		DGABHM
COc1ccc(NC(=O)c2cc(C(F)(F)F)n[n-]2)cc1Cl	ZINC000028236467	431702107	/nfs/dbraw/zinc/70/21/07/431702107.db2.gz	JRCAFMMYMHUAQT-UHFFFAOYSA-N	-1	3	319.670	3.343	40	0		DGABHM
COc1ccc(NC(=O)c2cc(C(F)(F)F)[n-]n2)cc1Cl	ZINC000028236467	431702114	/nfs/dbraw/zinc/70/21/14/431702114.db2.gz	JRCAFMMYMHUAQT-UHFFFAOYSA-N	-1	3	319.670	3.343	40	0		DGABHM
COc1cc2c(cc1[O-])[C@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC2=O	ZINC000031168454	431751822	/nfs/dbraw/zinc/75/18/22/431751822.db2.gz	JKTSDLANZJEZMK-JZXOWHBKSA-N	-1	3	304.386	3.042	40	0	biogenic,in-vitro	DGABHM
COc1cc(C)c(S(=O)(=O)[N-]c2ccc(F)cc2)c(C)c1	ZINC000047454260	431911134	/nfs/dbraw/zinc/91/11/34/431911134.db2.gz	KWDXMNZFAXTDSQ-UHFFFAOYSA-N	-1	3	309.362	3.252	40	0		DGABHM
O=C1[N-]C(=Cc2cccs2)C(=O)N1c1ccc(Cl)cc1	ZINC000409249016	434600534	/nfs/dbraw/zinc/60/05/34/434600534.db2.gz	IWHJELDAOCKKBF-XYOKQWHBSA-N	-1	3	304.758	3.499	40	0		DGABHM
Cc1ccc2oc(-c3cc(NC(N)=S)cc(C)c3[O-])nc2c1	ZINC000020154576	182192909	/nfs/dbraw/zinc/19/29/09/182192909.db2.gz	VVMRBTQCANHWEO-UHFFFAOYSA-N	-1	3	313.382	3.473	40	0		DGABHM
O=C(Nc1ccc(Br)cc1)c1c([O-])cccc1O	ZINC000000002027	431112159	/nfs/dbraw/zinc/11/21/59/431112159.db2.gz	IHYNKGRWCDKNEG-UHFFFAOYSA-N	-1	3	308.131	3.113	40	0	in-man	DGABHM
CCc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C[C@@H](C)N3)cc1	ZINC000078403873	431665741	/nfs/dbraw/zinc/66/57/41/431665741.db2.gz	PMYQTSKQGWAQOI-GFCCVEGCSA-N	-1	3	316.426	3.406	40	0		DGABHM
COc1cc2c(cc1[O-])[C@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2=O	ZINC000031168446	431753107	/nfs/dbraw/zinc/75/31/07/431753107.db2.gz	JKTSDLANZJEZMK-BQFCYCMXSA-N	-1	3	304.386	3.042	40	0	biogenic,in-vitro	DGABHM
COc1ccc(S(=O)(=O)[N-]c2ccc(C)cc2)cc1Cl	ZINC000032585560	431783701	/nfs/dbraw/zinc/78/37/01/431783701.db2.gz	JHYANUSWXSXBGM-UHFFFAOYSA-N	-1	3	311.790	3.458	40	0		DGABHM
CC(C)N1CCC[C@@H]1c1cncc(-c2ccccc2C(=O)[O-])n1	ZINC000257310649	432425925	/nfs/dbraw/zinc/42/59/25/432425925.db2.gz	UFYNNVBXFAGATB-QGZVFWFLSA-N	-1	3	311.385	3.387	40	0		DGABHM
CCOc1cc(/C=C2\SC(=O)N(C)C2=O)cc(Cl)c1[O-]	ZINC000408817453	434593009	/nfs/dbraw/zinc/59/30/09/434593009.db2.gz	XRYLWDFTDHWCPG-POHAHGRESA-N	-1	3	313.762	3.110	40	0		DGABHM
O=c1cc(CSc2nc3ccccc3s2)[nH]c(=S)[n-]1	ZINC000017031614	182069105	/nfs/dbraw/zinc/06/91/05/182069105.db2.gz	IUAPZTZBQROJCZ-UHFFFAOYSA-N	-1	3	307.425	3.373	40	0		DGABHM
Cc1cc2nc(-c3cc(NC(N)=S)ccc3[O-])oc2cc1C	ZINC000020154597	182193379	/nfs/dbraw/zinc/19/33/79/182193379.db2.gz	VDJVPKGBTRQLSC-UHFFFAOYSA-N	-1	3	313.382	3.473	40	0		DGABHM
Cc1cccc(C)c1[N-]S(=O)(=O)c1ccc2c(c1)CCN2	ZINC000020431824	182216956	/nfs/dbraw/zinc/21/69/56/182216956.db2.gz	ZSFNJWVIHGMCKI-UHFFFAOYSA-N	-1	3	302.399	3.072	40	0		DGABHM
C[C@H](OC(=O)c1ccc([O-])cc1O)C(=O)c1ccc(Cl)cc1	ZINC000011565718	431475502	/nfs/dbraw/zinc/47/55/02/431475502.db2.gz	WVPXQMAFJFWOGI-VIFPVBQESA-N	-1	3	320.728	3.179	40	0		DGABHM
Cc1cccc2c(=O)c(C(=O)NCCc3ccccc3)c[n-]c12	ZINC000012498536	431510712	/nfs/dbraw/zinc/51/07/12/431510712.db2.gz	XZIPZOJQSBKXJN-UHFFFAOYSA-N	-1	3	306.365	3.221	40	0		DGABHM
CS(=O)(=O)[N-]c1cc(C(F)(F)F)cc(C(F)(F)F)c1	ZINC000013937873	431572216	/nfs/dbraw/zinc/57/22/16/431572216.db2.gz	QMZLVQXKUCOKFA-UHFFFAOYSA-N	-1	3	307.215	3.096	40	0		DGABHM
O=C1[N-]C(=O)C2(N1)c1cc(Cl)ccc1-c1ccc(Cl)cc12	ZINC000001569588	280279180	/nfs/dbraw/zinc/27/91/80/280279180.db2.gz	NMHKRCBDKKVBOZ-UHFFFAOYSA-N	-1	3	319.147	3.057	40	0		DGABHM
Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3)c1	ZINC000078403828	431667660	/nfs/dbraw/zinc/66/76/60/431667660.db2.gz	PCUVZXCGOLPNRR-LBPRGKRZSA-N	-1	3	302.399	3.152	40	0		DGABHM
COc1ccc(-c2noc([C@@H](C)NC3CCC3)c2C(=O)[O-])cc1	ZINC000096296887	431943345	/nfs/dbraw/zinc/94/33/45/431943345.db2.gz	NKCGCGBTGPRTOC-SNVBAGLBSA-N	-1	3	316.357	3.252	40	0	biogenic,in-vitro	DGABHM
O=C([N-]c1nnc(-c2ccncc2)s1)c1cccc(F)c1F	ZINC000028221412	1193871821	/nfs/dbraw/zinc/87/18/21/1193871821.db2.gz	LNDOWVWFXVBOEQ-UHFFFAOYSA-N	-1	3	318.308	3.131	40	0		DGABHM
COc1ccc(S(=O)(=O)[N-]c2ccccc2C)c(C)c1C	ZINC000225776666	201744406	/nfs/dbraw/zinc/74/44/06/201744406.db2.gz	NITROOWRIOVTAQ-UHFFFAOYSA-N	-1	3	305.399	3.421	40	0		DGABHM
Cc1nc2n(n1)[C@H](c1ccccc1)CC(c1ccccc1[O-])=N2	ZINC000010156717	181659173	/nfs/dbraw/zinc/65/91/73/181659173.db2.gz	IZBGDZOHRVZUKI-INIZCTEOSA-N	-1	3	304.353	3.348	40	0		DGABHM
CCc1nc2n(n1)[C@H](c1ccco1)CC(c1ccccc1[O-])=N2	ZINC000017031701	182069493	/nfs/dbraw/zinc/06/94/93/182069493.db2.gz	CBTVPTHCWMESGO-ZDUSSCGKSA-N	-1	3	308.341	3.195	40	0		DGABHM
O=C(Nc1ccc(C(F)(F)F)cc1Cl)C(=S)[N-]C1CC1	ZINC000020435706	182217077	/nfs/dbraw/zinc/21/70/77/182217077.db2.gz	AEUNIBYALMAWBL-UHFFFAOYSA-N	-1	3	322.739	3.377	40	0		DGABHM
N=C(Nc1ccc(Cl)cc1)Nc1nc(=O)c2sccc2[n-]1	ZINC000040385334	183059361	/nfs/dbraw/zinc/05/93/61/183059361.db2.gz	RIMZYVJWZBMYJM-UHFFFAOYSA-N	-1	3	319.777	3.097	40	0		DGABHM
O=C1Nc2ccccc2[C@@H]1Cc1ccc([O-])c(Br)c1	ZINC000217473613	257132655	/nfs/dbraw/zinc/13/26/55/257132655.db2.gz	FSXMDVYLGSUCLI-NSHDSACASA-N	-1	3	318.170	3.433	40	0		DGABHM
Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3)cc1	ZINC000078403833	292161686	/nfs/dbraw/zinc/16/16/86/292161686.db2.gz	OXUNTLPQMVWCKV-LBPRGKRZSA-N	-1	3	302.399	3.152	40	0		DGABHM
COc1cc(S(=O)(=O)[N-]c2ccccc2Cl)ccc1F	ZINC000008478443	431398394	/nfs/dbraw/zinc/39/83/94/431398394.db2.gz	ZUEOTPQNSTXSDK-UHFFFAOYSA-N	-1	3	315.753	3.289	40	0		DGABHM
Cc1ccc([N-]S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3)c(C)c1	ZINC000078403842	431667684	/nfs/dbraw/zinc/66/76/84/431667684.db2.gz	LKFZFHSHVRPGGU-ZDUSSCGKSA-N	-1	3	316.426	3.461	40	0		DGABHM
Cc1nc(-c2ccccc2C(=O)[O-])cc([C@@H]2CCCCN2C)n1	ZINC000257292323	432423773	/nfs/dbraw/zinc/42/37/73/432423773.db2.gz	QKZCBOMQCURRLK-KRWDZBQOSA-N	-1	3	311.385	3.307	40	0		DGABHM
Cc1nnc([N-]c2cc([C@H]3CCCN3C(C)C)nc(C)n2)s1	ZINC000072360158	191131459	/nfs/dbraw/zinc/13/14/59/191131459.db2.gz	WUKSFIKMVSXEGU-CYBMUJFWSA-N	-1	3	318.450	3.234	40	0		DGABHM
Cc1ccc(SCC[N-]S(=O)(=O)c2cccs2)cc1	ZINC000017331747	182083835	/nfs/dbraw/zinc/08/38/35/182083835.db2.gz	JTNRDEMFAZLMNV-UHFFFAOYSA-N	-1	3	313.469	3.127	40	0		DGABHM
N[C@@H](CC(=O)[O-])c1ccc(-c2ccc(Br)cc2)o1	ZINC000044216722	183398668	/nfs/dbraw/zinc/39/86/68/183398668.db2.gz	FVEJIZQGYQSIOE-JTQLQIEISA-N	-1	3	310.147	3.184	40	0		DGABHM
O=C1Nc2ccccc2[C@H]1Cc1ccc([O-])c(Br)c1	ZINC000217473685	257132069	/nfs/dbraw/zinc/13/20/69/257132069.db2.gz	FSXMDVYLGSUCLI-LLVKDONJSA-N	-1	3	318.170	3.433	40	0		DGABHM
COc1cc(OC)c2c(C)c(-c3ccc([O-])cc3)c(=O)oc2c1	ZINC000002573914	277386241	/nfs/dbraw/zinc/38/62/41/277386241.db2.gz	XCAIUEVJJRUZJU-UHFFFAOYSA-N	-1	3	312.321	3.491	40	0		DGABHM
O=S(=O)([N-]C1CCCCC1)c1ccccc1C(F)(F)F	ZINC000008324933	431394185	/nfs/dbraw/zinc/39/41/85/431394185.db2.gz	NZTLRJHNHXJQRX-UHFFFAOYSA-N	-1	3	307.337	3.316	40	0		DGABHM
Cc1ccc(C(=O)Nc2cccc(-c3nc(C)cc(=O)[n-]3)c2)cc1	ZINC000047318216	431907560	/nfs/dbraw/zinc/90/75/60/431907560.db2.gz	NAIOMXZCWKOERJ-UHFFFAOYSA-N	-1	3	319.364	3.306	40	0		DGABHM
COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C)c(C)c1	ZINC000047454257	431910893	/nfs/dbraw/zinc/91/08/93/431910893.db2.gz	SUBKGJKRXKVOQA-UHFFFAOYSA-N	-1	3	305.399	3.421	40	0		DGABHM
CCC[C@@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1OCC	ZINC000408557411	434587693	/nfs/dbraw/zinc/58/76/93/434587693.db2.gz	MOLOGUBFJSZJKT-SNVBAGLBSA-N	-1	3	305.827	3.206	40	0		DGABHM
CCCCCC1=C[C@@]([O-])(C(F)(F)F)N(C(=O)c2ccco2)N1	ZINC000408957776	434596215	/nfs/dbraw/zinc/59/62/15/434596215.db2.gz	VWQSLYUTVKNEEN-CYBMUJFWSA-N	-1	3	318.295	3.313	40	0		DGABHM
CCn1cccc1/C=C1/[N-]C(=O)N(c2cccc(Cl)c2)C1=O	ZINC000409105370	434597546	/nfs/dbraw/zinc/59/75/46/434597546.db2.gz	IUYFTAFNSTZBNK-GXDHUFHOSA-N	-1	3	315.760	3.259	40	0		DGABHM
CCc1nc2n(n1)[C@@H](c1ccco1)CC(c1ccccc1[O-])=N2	ZINC000017031703	182069748	/nfs/dbraw/zinc/06/97/48/182069748.db2.gz	CBTVPTHCWMESGO-CYBMUJFWSA-N	-1	3	308.341	3.195	40	0		DGABHM
Cc1nc2nc(-c3ccccc3[O-])cc(-c3ccccc3)n2n1	ZINC000020635856	182240012	/nfs/dbraw/zinc/24/00/12/182240012.db2.gz	BHJHHLHNNPBJDH-UHFFFAOYSA-N	-1	3	302.337	3.472	40	0		DGABHM
O=C(Nc1cc(F)ccc1F)c1c[n-]c2ccccc2c1=O	ZINC000022234091	182314068	/nfs/dbraw/zinc/31/40/68/182314068.db2.gz	DNYAOCZFZIPCCR-UHFFFAOYSA-N	-1	3	300.264	3.059	40	0		DGABHM
O=C(Nc1cc(F)ccc1F)c1cnc2ccccc2c1[O-]	ZINC000022234091	182314072	/nfs/dbraw/zinc/31/40/72/182314072.db2.gz	DNYAOCZFZIPCCR-UHFFFAOYSA-N	-1	3	300.264	3.059	40	0		DGABHM
O=C(Nc1ccc(F)c(F)c1)c1c[n-]c2ccccc2c1=O	ZINC000022234094	182314430	/nfs/dbraw/zinc/31/44/30/182314430.db2.gz	AFYHJBORHNREOE-UHFFFAOYSA-N	-1	3	300.264	3.059	40	0		DGABHM
O=C(Nc1ccc(F)c(F)c1)c1cnc2ccccc2c1[O-]	ZINC000022234094	182314432	/nfs/dbraw/zinc/31/44/32/182314432.db2.gz	AFYHJBORHNREOE-UHFFFAOYSA-N	-1	3	300.264	3.059	40	0		DGABHM
O=C([O-])[C@H](Cc1cccc(Cl)c1Cl)N1CCCCC1	ZINC000057630383	184042780	/nfs/dbraw/zinc/04/27/80/184042780.db2.gz	BWQLVLBTIRSLEN-LBPRGKRZSA-N	-1	3	302.201	3.475	40	0		DGABHM
O=c1nc(C(F)(F)F)cc(C=Cc2cc(Cl)ccc2[O-])[nH]1	ZINC000165241104	400752743	/nfs/dbraw/zinc/75/27/43/400752743.db2.gz	TYFVUNJYAYXLGJ-HNQUOIGGSA-N	-1	3	316.666	3.318	40	0		DGABHM
Cc1cc(S(=O)(=O)c2cc(C)c(O)c(C)c2)cc(C)c1[O-]	ZINC000000056866	431117782	/nfs/dbraw/zinc/11/77/82/431117782.db2.gz	SUCTVKDVODFXFX-UHFFFAOYSA-N	-1	3	306.383	3.164	40	0		DGABHM
COc1ccc(S(=O)(=O)[N-]c2ccccc2C)cc1Cl	ZINC000000567053	431202164	/nfs/dbraw/zinc/20/21/64/431202164.db2.gz	ASDRKILBVYZAGQ-UHFFFAOYSA-N	-1	3	311.790	3.458	40	0		DGABHM
COc1cccc(-n2c(SC)nnc2-c2ccccc2[O-])c1	ZINC000001332704	431221120	/nfs/dbraw/zinc/22/11/20/431221120.db2.gz	KUTVXSFQQJLJQP-UHFFFAOYSA-N	-1	3	313.382	3.370	40	0		DGABHM
CCc1cc(S(=O)(=O)[N-]c2ccccc2C)ccc1OC	ZINC000113970773	431369980	/nfs/dbraw/zinc/36/99/80/431369980.db2.gz	FDPQKBNUIBOKOK-UHFFFAOYSA-N	-1	3	305.399	3.367	40	0		DGABHM
Nc1nc(-c2ccccc2)c(CCCNc2ccccc2)c(=O)[n-]1	ZINC000008616327	431402192	/nfs/dbraw/zinc/40/21/92/431402192.db2.gz	SCRJBOTXSNZXCG-UHFFFAOYSA-N	-1	3	320.396	3.064	40	0		DGABHM
O=C([O-])c1ccccc1OCCCN1CCc2ccccc2C1	ZINC000008731588	431408003	/nfs/dbraw/zinc/40/80/03/431408003.db2.gz	XZBOPEHFKXUYDT-UHFFFAOYSA-N	-1	3	311.381	3.212	40	0		DGABHM
CCc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2	ZINC000078403868	431666162	/nfs/dbraw/zinc/66/61/62/431666162.db2.gz	PKZFZFPBBZOWOA-GFCCVEGCSA-N	-1	3	316.426	3.406	40	0		DGABHM
Cc1ccc(N2CCN([C@H](C(=O)[O-])c3ccccc3)CC2)cc1C	ZINC000091690119	431905606	/nfs/dbraw/zinc/90/56/06/431905606.db2.gz	FKFNZUCBOXRSDN-IBGZPJMESA-N	-1	3	324.424	3.251	40	0		DGABHM
CC(=O)/N=c1\scc(-c2ccccc2)n1-c1cccc([O-])c1	ZINC000054235658	431968454	/nfs/dbraw/zinc/96/84/54/431968454.db2.gz	ZNKXLJYMMRWCFX-ZCXUNETKSA-N	-1	3	310.378	3.359	40	0		DGABHM
COc1cccc2cc(C(=O)[N-]c3nnc(SC)s3)oc21	ZINC000224836257	432685404	/nfs/dbraw/zinc/68/54/04/432685404.db2.gz	HHGSQSGJNMHEKD-UHFFFAOYSA-N	-1	3	321.383	3.267	40	0		DGABHM
O=C([O-])c1cccc(CN2CCC[C@@]3(C2)OCc2ccccc23)c1	ZINC000263378142	304260137	/nfs/dbraw/zinc/26/01/37/304260137.db2.gz	AZZJPFFYQSWXRO-FQEVSTJZSA-N	-1	3	323.392	3.406	40	0		DGABHM
C[C@@](C(=O)[O-])(c1ccc(Br)cc1)N1CCCCC1	ZINC000037361871	257129793	/nfs/dbraw/zinc/12/97/93/257129793.db2.gz	FSEJEMIPXXSBNK-AWEZNQCLSA-N	-1	3	312.207	3.235	40	0		DGABHM
Cc1cc(C)cc(C(=O)NC(=S)Nc2ccccc2[O-])c1	ZINC000000512914	257219702	/nfs/dbraw/zinc/21/97/02/257219702.db2.gz	FAZRLFRKMSLCQN-UHFFFAOYSA-N	-1	3	300.383	3.136	40	0		DGABHM
C[C@@H](CCc1ccccc1)NC(=O)c1c[n-]c2ccccc2c1=O	ZINC000032652042	400371714	/nfs/dbraw/zinc/37/17/14/400371714.db2.gz	BSSOIWTVBJTZQV-AWEZNQCLSA-N	-1	3	320.392	3.279	40	0		DGABHM
CCCC[C@H](C)Sc1nc2c([n-]1)n(C)c(=O)n(C)c2=S	ZINC000017379719	431614548	/nfs/dbraw/zinc/61/45/48/431614548.db2.gz	GSHKIOMIOUHOPF-QMMMGPOBSA-N	-1	3	312.464	3.000	40	0		DGABHM
Cc1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2	ZINC000078403826	431667035	/nfs/dbraw/zinc/66/70/35/431667035.db2.gz	KUVHPPVKPUXFSB-GFCCVEGCSA-N	-1	3	302.399	3.152	40	0		DGABHM
Cc1cc(=O)[n-]c(-c2cccc(NC(=O)C3CCCCC3)c2)n1	ZINC000047318239	431907924	/nfs/dbraw/zinc/90/79/24/431907924.db2.gz	NUNNAQLLNMLBPF-UHFFFAOYSA-N	-1	3	311.385	3.264	40	0		DGABHM
COc1cccc([N-]S(=O)(=O)c2cc(C)c(OC)cc2C)c1	ZINC000055546889	431983849	/nfs/dbraw/zinc/98/38/49/431983849.db2.gz	BHHLAHXMQCFJRR-UHFFFAOYSA-N	-1	3	321.398	3.121	40	0		DGABHM
Cc1ncsc1CCC(=O)N1CCCc2cccc([O-])c21	ZINC000298627078	433198295	/nfs/dbraw/zinc/19/82/95/433198295.db2.gz	PVFDPLASVXFKJV-UHFFFAOYSA-N	-1	3	302.399	3.069	40	0		DGABHM
Cc1c(Cl)cccc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2	ZINC000020431750	182216906	/nfs/dbraw/zinc/21/69/06/182216906.db2.gz	KVJRJSNSTZEISJ-UHFFFAOYSA-N	-1	3	322.817	3.417	40	0		DGABHM
O=C(Nc1c(F)cccc1F)c1c[n-]c2ccccc2c1=O	ZINC000022233912	182314523	/nfs/dbraw/zinc/31/45/23/182314523.db2.gz	VKAQLAMJMTUPKU-UHFFFAOYSA-N	-1	3	300.264	3.059	40	0		DGABHM
O=C(Nc1c(F)cccc1F)c1cnc2ccccc2c1[O-]	ZINC000022233912	182314525	/nfs/dbraw/zinc/31/45/25/182314525.db2.gz	VKAQLAMJMTUPKU-UHFFFAOYSA-N	-1	3	300.264	3.059	40	0		DGABHM
COc1ccc([C@H](C)NC(=O)c2c[n-]c3ccccc3c2=O)cc1	ZINC000022234044	182314576	/nfs/dbraw/zinc/31/45/76/182314576.db2.gz	RPQARNKXKKRIKM-LBPRGKRZSA-N	-1	3	322.364	3.028	40	0		DGABHM
CCOc1ccccc1NC(=O)c1c[n-]c2ccccc2c1=O	ZINC000113731804	400381539	/nfs/dbraw/zinc/38/15/39/400381539.db2.gz	PTMXIWAIHJERFJ-UHFFFAOYSA-N	-1	3	308.337	3.179	40	0		DGABHM
CCOc1ccccc1NC(=O)c1cnc2ccccc2c1[O-]	ZINC000113731804	400381541	/nfs/dbraw/zinc/38/15/41/400381541.db2.gz	PTMXIWAIHJERFJ-UHFFFAOYSA-N	-1	3	308.337	3.179	40	0		DGABHM
C[C@@H]1CCC[C@H](O)CCC/C=C/c2cc([O-])cc(O)c2C(=O)O1	ZINC000004655389	431301579	/nfs/dbraw/zinc/30/15/79/431301579.db2.gz	FPQFYIAXQDXNOR-SXIUOJOQSA-N	-1	3	320.385	3.371	40	0	endogenous,in-man	DGABHM
O=S(=O)([N-]c1ccc(F)c(F)c1F)c1ccc(F)cc1	ZINC000007405017	431345808	/nfs/dbraw/zinc/34/58/08/431345808.db2.gz	FEKDVNXQFHESJQ-UHFFFAOYSA-N	-1	3	305.252	3.044	40	0		DGABHM
Cc1nc2n(n1)[C@@H](c1ccccc1)CC(c1ccccc1[O-])=N2	ZINC000010156718	431457302	/nfs/dbraw/zinc/45/73/02/431457302.db2.gz	IZBGDZOHRVZUKI-MRXNPFEDSA-N	-1	3	304.353	3.348	40	0		DGABHM
C[C@H]1Cc2cc(S(=O)(=O)[N-]c3ccc(Cl)cc3)ccc2N1	ZINC000078403902	431665541	/nfs/dbraw/zinc/66/55/41/431665541.db2.gz	BUXMXRRYWPSKRT-JTQLQIEISA-N	-1	3	322.817	3.497	40	0		DGABHM
O=S(=O)([N-]c1cccc(Cl)c1)c1ccc2c(c1)CCN2	ZINC000034955657	431822572	/nfs/dbraw/zinc/82/25/72/431822572.db2.gz	QNTZKBCPBDUIHA-UHFFFAOYSA-N	-1	3	308.790	3.109	40	0		DGABHM
Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)c1cc(C)c(C)cc1C	ZINC000223499857	432677065	/nfs/dbraw/zinc/67/70/65/432677065.db2.gz	OPZMXAAXJOUUDC-GFCCVEGCSA-N	-1	3	322.430	3.256	40	0		DGABHM
COC(=O)N1NC2=C(C[C@@H](C(C)(C)C)CC2)[C@@]1([O-])C(F)(F)F	ZINC000409106410	291189475	/nfs/dbraw/zinc/18/94/75/291189475.db2.gz	LYTQNJILMVMVKP-MWODSPESSA-N	-1	3	322.327	3.138	40	0		DGABHM
O=C([O-])CCc1cccc([C@@H]2CCCN2Cc2ccccc2)n1	ZINC000257283203	203011298	/nfs/dbraw/zinc/01/12/98/203011298.db2.gz	OXEFYHBJUIUGGK-SFHVURJKSA-N	-1	3	310.397	3.436	40	0		DGABHM
O=C(NC(=S)Nc1cc(Cl)ccc1[O-])c1cccc(F)c1	ZINC000021596225	182280976	/nfs/dbraw/zinc/28/09/76/182280976.db2.gz	DLNDBOVMZQNIEL-UHFFFAOYSA-N	-1	3	324.764	3.312	40	0		DGABHM
C[C@](C(=O)[O-])(c1ccc(Br)cc1)N1CCCCC1	ZINC000037361869	257129821	/nfs/dbraw/zinc/12/98/21/257129821.db2.gz	FSEJEMIPXXSBNK-CQSZACIVSA-N	-1	3	312.207	3.235	40	0		DGABHM
O=S(=O)([N-]C[C@@H]1C[C@H]2CC[C@@H]1C2)c1ccc(Cl)s1	ZINC000004687114	257267628	/nfs/dbraw/zinc/26/76/28/257267628.db2.gz	AQULQMCRLFLXAW-AEJSXWLSSA-N	-1	3	305.852	3.116	40	0		DGABHM
CC(C)(C)OC(=O)n1c(-c2cnc[n-]c2=O)cc2ccccc21	ZINC000096301377	400275782	/nfs/dbraw/zinc/27/57/82/400275782.db2.gz	HJKHFHUTGVOKBE-UHFFFAOYSA-N	-1	3	311.341	3.175	40	0		DGABHM
COc1cc([O-])c(OC)c2c1C(=O)C[C@@H](c1ccccc1)O2	ZINC000014807134	431595852	/nfs/dbraw/zinc/59/58/52/431595852.db2.gz	JPDGNPJTSCOMQE-ZDUSSCGKSA-N	-1	3	300.310	3.116	40	0	biogenic	DGABHM
Cc1cccc([N-]S(=O)(=O)c2ccc3c(c2)C[C@H](C)N3)c1C	ZINC000078403838	431665459	/nfs/dbraw/zinc/66/54/59/431665459.db2.gz	AJOPIBMJNMVVSE-LBPRGKRZSA-N	-1	3	316.426	3.461	40	0		DGABHM
COc1ccc([N-]S(=O)(=O)c2cc(C)c(OC)cc2C)cc1	ZINC000055547869	431983655	/nfs/dbraw/zinc/98/36/55/431983655.db2.gz	UUJPWTGWCMXVQC-UHFFFAOYSA-N	-1	3	321.398	3.121	40	0		DGABHM
Cc1cc(NC(=O)c2cccnc2)cc(Br)c1[O-]	ZINC000226243436	432703058	/nfs/dbraw/zinc/70/30/58/432703058.db2.gz	QVKDTFDVLPIBNQ-UHFFFAOYSA-N	-1	3	307.147	3.110	40	0		DGABHM
O=c1nc(-c2ccc(O)cc2[O-])[nH]c2sc3c(c21)CCCC3	ZINC000408735081	434591653	/nfs/dbraw/zinc/59/16/53/434591653.db2.gz	NRGQCYSTASJAMF-UHFFFAOYSA-N	-1	3	314.366	3.354	40	0		DGABHM
O=c1nc(-c2ccc([O-])cc2O)[nH]c2sc3c(c21)CCCC3	ZINC000408735081	434591657	/nfs/dbraw/zinc/59/16/57/434591657.db2.gz	NRGQCYSTASJAMF-UHFFFAOYSA-N	-1	3	314.366	3.354	40	0		DGABHM
O=S(=O)([N-]CCSC1CCCCC1)c1cccs1	ZINC000409326878	434600431	/nfs/dbraw/zinc/60/04/31/434600431.db2.gz	FVDVSDNPAGTHMV-UHFFFAOYSA-N	-1	3	305.490	3.092	40	0		DGABHM
CC(C)CCN1CCOc2c(nc(-c3ccccc3)[n-]c2=O)C1	ZINC000306139806	527727160	/nfs/dbraw/zinc/72/71/60/527727160.db2.gz	UBHNTHWDWAUNQW-UHFFFAOYSA-N	-1	3	313.401	3.090	40	0		DGABHM