smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(CNC(=O)[C@@H]2Cc3nc[nH]c3CN2Cc2ccc(C(=O)[O-])cc2)cc1	ZINC000015676244	291208490	/nfs/dbraw/zinc/20/84/90/291208490.db2.gz	FNTOZSJBFPEUIE-NRFANRHFSA-N	-1	1	420.469	2.360	40	0	biogenic,in-vitro	HEABMM
CCOC(=O)N1CCN(C(=O)c2cccc([N-]S(=O)(=O)c3ccccc3)c2)CC1	ZINC000010112728	557855617	/nfs/dbraw/zinc/85/56/17/557855617.db2.gz	ZSHOAOWFKJKUTF-UHFFFAOYSA-N	-1	1	417.487	2.402	40	0		HEABMM
O=CN1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2Cl)CC1	ZINC000020459584	558371986	/nfs/dbraw/zinc/37/19/86/558371986.db2.gz	ZRKHOTXLMGWFBZ-UHFFFAOYSA-N	-1	1	407.879	2.055	40	0		HEABMM
COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc1	ZINC000139078112	559288433	/nfs/dbraw/zinc/28/84/33/559288433.db2.gz	GIBKOHGETGDDIY-IUODEOHRSA-N	-1	1	411.462	2.079	40	0		HEABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)c(OC)c2)cc(C(=O)OC)c1	ZINC000014256916	560840379	/nfs/dbraw/zinc/84/03/79/560840379.db2.gz	MTCNVEOKJSQEJE-UHFFFAOYSA-N	-1	1	409.416	2.078	40	0		HEABMM
COc1cc(CNn2c(-c3ccncc3)n[n-]c2=S)cc(Cl)c1OCC(N)=O	ZINC000022111036	568475485	/nfs/dbraw/zinc/47/54/85/568475485.db2.gz	LABYBKFDPCSAKL-UHFFFAOYSA-N	-1	1	420.882	2.272	40	0		HEABMM
O=C(NCCNC(=O)c1nc2ccccc2c(=O)[n-]1)c1ccc(Cl)cc1Cl	ZINC000022470342	568768691	/nfs/dbraw/zinc/76/86/91/568768691.db2.gz	NCRGBPIDPVAVSB-UHFFFAOYSA-N	-1	1	405.241	2.390	40	0		HEABMM
CC(=O)N[C@@H]1C[C@@H](C(=O)[O-])[N@@H+](Cc2ccccc2OCC(=O)[O-])[C@H]1c1ccccc1	ZINC000257271793	568796164	/nfs/dbraw/zinc/79/61/64/568796164.db2.gz	MZUWEICEQYPVGA-LQWHRVPQSA-N	-1	1	412.442	2.055	40	0		HEABMM
O=C([N-][C@H]1CS(=O)(=O)C[C@@H]1NCc1cccc(Cl)c1)C(Cl)(Cl)Cl	ZINC000575420704	569026078	/nfs/dbraw/zinc/02/60/78/569026078.db2.gz	JHLNUBKQIQZOHT-QWRGUYRKSA-N	-1	1	420.145	2.082	40	0		HEABMM
CCOC(=O)COc1c(Cl)cc(/C=C2/NC(=O)[N-]C2=O)cc1Br	ZINC000208532246	569355858	/nfs/dbraw/zinc/35/58/58/569355858.db2.gz	UAXOROYNEFLTGX-BJMVGYQFSA-N	-1	1	403.616	2.225	40	0		HEABMM
Cc1nn(C)c(C)c1/C=C/C(=O)N1CCC[C@@H](c2nccnc2[N-]c2ncccn2)C1	ZINC000585292075	571310198	/nfs/dbraw/zinc/31/01/98/571310198.db2.gz	JOPJACHJKNVPBT-IWAYRVGRSA-N	-1	1	418.505	2.780	40	0		HEABMM
Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)NCCN3CCOCC3)ccc2C)c1	ZINC000408602245	557522908	/nfs/dbraw/zinc/52/29/08/557522908.db2.gz	CVEQEJJDCROYSM-UHFFFAOYSA-N	-1	1	417.531	2.166	40	0		HEABMM
CCOc1cc(/C=C2/NC(=O)[N-]C2=O)c(Br)c(Br)c1O	ZINC000005711629	557669858	/nfs/dbraw/zinc/66/98/58/557669858.db2.gz	RFZXFHHTXZQIGX-ZZXKWVIFSA-N	-1	1	406.030	2.496	40	0		HEABMM
COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)cc1	ZINC000020452805	558367112	/nfs/dbraw/zinc/36/71/12/558367112.db2.gz	WUJYDQPRCZXGSJ-UHFFFAOYSA-N	-1	1	404.444	2.409	40	0		HEABMM
COc1ccc2nc(C[C@H]3CN(S(=O)(=O)C(C)C)CC[C@H]3CC(=O)[O-])[nH]c2c1	ZINC000514289734	560031783	/nfs/dbraw/zinc/03/17/83/560031783.db2.gz	ZTVCKMVUOGFJIX-KBPBESRZSA-N	-1	1	409.508	2.265	40	0	biogenic,in-vitro	HEABMM
CC(C)N1C(=O)CO[C@H](c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)[C@H]1CO	ZINC000072321167	560076842	/nfs/dbraw/zinc/07/68/42/560076842.db2.gz	KECHEXMJKPLRQR-UYAOXDASSA-N	-1	1	404.488	2.157	40	0	biogenic,in-vitro	HEABMM
CCc1ccc2nc(Nc3nc(CSc4nnnn4C)cc(=O)[n-]3)nc(C)c2c1	ZINC000009938931	560760797	/nfs/dbraw/zinc/76/07/97/560760797.db2.gz	QHEOBHNYUWQCCP-UHFFFAOYSA-N	-1	1	409.479	2.143	40	0		HEABMM
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)NCCN3CCOCC3)ccc2C)cc1	ZINC000023710869	568510046	/nfs/dbraw/zinc/51/00/46/568510046.db2.gz	SMJSZGBNCZFBQD-UHFFFAOYSA-N	-1	1	417.531	2.166	40	0		HEABMM
COc1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)ccc1F	ZINC000007360573	569337196	/nfs/dbraw/zinc/33/71/96/569337196.db2.gz	CYVZIUAASDIJJM-UHFFFAOYSA-N	-1	1	414.480	2.420	40	0		HEABMM
COc1ccc([C@@H]2CC(O)C[C@@H](c3ccc(OC)cc3)C23C(=O)[N-]C(=O)NC3=O)cc1	ZINC000012420609	291209068	/nfs/dbraw/zinc/20/90/68/291209068.db2.gz	YOKQGYFSXMBTIB-OALUTQOASA-N	-1	1	424.453	2.078	40	0		HEABMM
O=C(COc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1Cl)N1CCOCC1	ZINC000408606258	557518120	/nfs/dbraw/zinc/51/81/20/557518120.db2.gz	OJXNWORYANMQBF-UHFFFAOYSA-N	-1	1	410.879	2.378	40	0		HEABMM
C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2cccc(F)c2)cc1)C(=O)N1CCOCC1	ZINC000408603432	557523899	/nfs/dbraw/zinc/52/38/99/557523899.db2.gz	JVKZUFJKGPPXDP-CQSZACIVSA-N	-1	1	408.451	2.253	40	0		HEABMM
O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1Cl)NCCO	ZINC000408636850	557611956	/nfs/dbraw/zinc/61/19/56/557611956.db2.gz	UXOYDRLJNLTSBR-UHFFFAOYSA-N	-1	1	419.286	2.282	40	0		HEABMM
Cc1cc(C(=O)NCCCN2CCOCC2)ccc1[N-]S(=O)(=O)c1ccccc1	ZINC000013683087	558567917	/nfs/dbraw/zinc/56/79/17/558567917.db2.gz	GZGZPFMEAABGPT-UHFFFAOYSA-N	-1	1	417.531	2.248	40	0		HEABMM
CC(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3cc(C4CC4)nn3C)[n-]c(=O)c2C1	ZINC000019018067	558837275	/nfs/dbraw/zinc/83/72/75/558837275.db2.gz	IBZIJIKKRSNTGL-GOSISDBHSA-N	-1	1	424.505	2.065	40	0		HEABMM
CC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3cc(C4CC4)nn3C)[n-]c(=O)c2C1	ZINC000019018065	558837285	/nfs/dbraw/zinc/83/72/85/558837285.db2.gz	IBZIJIKKRSNTGL-SFHVURJKSA-N	-1	1	424.505	2.065	40	0		HEABMM
CCCC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1ccncc1C)CC2	ZINC000019501348	558899256	/nfs/dbraw/zinc/89/92/56/558899256.db2.gz	DHHPKNBOSSLDKZ-GOSISDBHSA-N	-1	1	409.490	2.135	40	0		HEABMM
COc1ccccc1[C@H](NC(=O)Cc1c(C)nc2[n-]cnn2c1=O)c1ccccc1	ZINC000019577157	558933154	/nfs/dbraw/zinc/93/31/54/558933154.db2.gz	PVDGVCIWALMRIF-HXUWFJFHSA-N	-1	1	403.442	2.183	40	0		HEABMM
COc1cccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)c1	ZINC000139090806	559288425	/nfs/dbraw/zinc/28/84/25/559288425.db2.gz	TZOJPZUYANWWFG-SWLSCSKDSA-N	-1	1	411.462	2.222	40	0		HEABMM
COc1cc(/C=C2/NC(=O)N(C)C2=O)c(Br)c(Br)c1[O-]	ZINC000409196603	560690527	/nfs/dbraw/zinc/69/05/27/560690527.db2.gz	WREBEBGBMNSGBN-ZZXKWVIFSA-N	-1	1	406.030	2.448	40	0		HEABMM
Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N2CCC(C(N)=O)CC2)ccc1C	ZINC000409409314	560722791	/nfs/dbraw/zinc/72/27/91/560722791.db2.gz	HHFJGZTYDFVLFX-UHFFFAOYSA-N	-1	1	415.515	2.442	40	0		HEABMM
Cn1cc([C@@H](C(=O)[O-])[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccc(C(=O)[O-])cc21	ZINC000217544480	568472632	/nfs/dbraw/zinc/47/26/32/568472632.db2.gz	SZRRBJHRSLLJNV-CGSMKXTHSA-N	-1	1	421.453	2.283	40	0		HEABMM
COc1ccc([N-]S(=O)(=O)c2cc(C(=O)OC(C)C)ccc2NCCO)cc1	ZINC000223426727	568548725	/nfs/dbraw/zinc/54/87/25/568548725.db2.gz	VYOFFTAEZRIICY-UHFFFAOYSA-N	-1	1	408.476	2.465	40	0		HEABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N(C)C)cc2)cc1C(=O)NC(C)C	ZINC000223787085	568559163	/nfs/dbraw/zinc/55/91/63/568559163.db2.gz	IADHKGYUDNMXMG-UHFFFAOYSA-N	-1	1	419.503	2.336	40	0		HEABMM
O=C1[N-]C(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1C[C@@H]1CCCO1	ZINC000059417335	568705851	/nfs/dbraw/zinc/70/58/51/568705851.db2.gz	WLVKQBPVZAKBKQ-IBGZPJMESA-N	-1	1	422.485	2.286	40	0		HEABMM
CC[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)NCCc1ccccc1)CC(=O)N2	ZINC000139113276	569354542	/nfs/dbraw/zinc/35/45/42/569354542.db2.gz	BHGPABDNTNVCEV-DLBZAZTESA-N	-1	1	423.517	2.324	40	0		HEABMM
CN(Cc1ccccc1)C(=O)[C@@H]1Cc2nc[nH]c2CN1C(=O)CC(C)(C)CC(=O)[O-]	ZINC000015676116	291205329	/nfs/dbraw/zinc/20/53/29/291205329.db2.gz	MVYQIIURZRKQIJ-SFHVURJKSA-N	-1	1	412.490	2.213	40	0	biogenic,in-vitro	HEABMM
CC[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)NCCc1ccccc1)CC(=O)N2	ZINC000040390530	523181285	/nfs/dbraw/zinc/18/12/85/523181285.db2.gz	BHGPABDNTNVCEV-SJORKVTESA-N	-1	1	423.517	2.324	40	0		HEABMM
COc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)c1	ZINC000040388831	526198933	/nfs/dbraw/zinc/19/89/33/526198933.db2.gz	VOTLBBVNVMPCJL-DOMZBBRYSA-N	-1	1	411.462	2.079	40	0		HEABMM
O=C(NCCc1ccccc1)[C@H]1CC(=O)Nc2nc(Nc3ccc(F)cc3)[n-]c(=O)c21	ZINC000040399683	526425175	/nfs/dbraw/zinc/42/51/75/526425175.db2.gz	MQBHAHGAUIWOHH-INIZCTEOSA-N	-1	1	421.432	2.437	40	0		HEABMM
CC(=O)c1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)c1	ZINC000408601334	557521919	/nfs/dbraw/zinc/52/19/19/557521919.db2.gz	FROFSFBCGCFQGE-UHFFFAOYSA-N	-1	1	402.472	2.471	40	0		HEABMM
CCOc1ccc(O[C@@H](C)C(=O)N2CCc3c(nc(-c4cnccn4)[n-]c3=O)C2)cc1	ZINC000012258263	558363204	/nfs/dbraw/zinc/36/32/04/558363204.db2.gz	TVYRJFKJNGNFRA-AWEZNQCLSA-N	-1	1	421.457	2.390	40	0		HEABMM
CCC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1ccc(C)s1)CC2	ZINC000019498789	558897099	/nfs/dbraw/zinc/89/70/99/558897099.db2.gz	POQUTTRPFIRDSK-OAHLLOKOSA-N	-1	1	400.504	2.412	40	0		HEABMM
COc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)[n-]c(=O)c32)c1	ZINC000040389062	558948696	/nfs/dbraw/zinc/94/86/96/558948696.db2.gz	TZOJPZUYANWWFG-DOMZBBRYSA-N	-1	1	411.462	2.222	40	0		HEABMM
NC(=O)C1CCN(C(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2Cl)CC1	ZINC000216343430	568464473	/nfs/dbraw/zinc/46/44/73/568464473.db2.gz	VYGFSGGMBZVMHE-UHFFFAOYSA-N	-1	1	421.906	2.478	40	0		HEABMM
CCOc1ccc(-c2noc(C[N-]S(=O)(=O)c3cccc(C(=O)OC)c3)n2)cc1	ZINC000223613540	568553345	/nfs/dbraw/zinc/55/33/45/568553345.db2.gz	CMLMOZHZHZINPG-UHFFFAOYSA-N	-1	1	417.443	2.400	40	0		HEABMM
COC(=O)c1ccc(C)c(S(=O)(=O)[N-]c2cc(C(=O)OC)cc(C(=O)OC)c2)c1	ZINC000223838756	568560491	/nfs/dbraw/zinc/56/04/91/568560491.db2.gz	UZGFHMPBCXQDTC-UHFFFAOYSA-N	-1	1	421.427	2.156	40	0		HEABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NC[C@H]3CCCO3)cc2)cc1OC	ZINC000223990066	568565390	/nfs/dbraw/zinc/56/53/90/568565390.db2.gz	MWLJJTWFJWMMTK-MRXNPFEDSA-N	-1	1	420.487	2.413	40	0		HEABMM
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@]2(N)C(=O)[O-])cc1	ZINC000242649241	568968979	/nfs/dbraw/zinc/96/89/79/568968979.db2.gz	RYCVXSMFKBBOER-ZMSDIMECSA-N	-1	1	410.289	2.479	40	0		HEABMM
CN(c1cccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)cc2)c1)S(C)(=O)=O	ZINC000044838625	523645864	/nfs/dbraw/zinc/64/58/64/523645864.db2.gz	ASSDCUKDAUSNCQ-UHFFFAOYSA-N	-1	1	423.516	2.010	40	0		HEABMM
CCOc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1	ZINC000022609907	558501442	/nfs/dbraw/zinc/50/14/42/558501442.db2.gz	GPXDRHHLEASUKM-OAHLLOKOSA-N	-1	1	411.462	2.223	40	0		HEABMM
Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C=O)CC3)ccc2C)c1	ZINC000013646084	558556658	/nfs/dbraw/zinc/55/66/58/558556658.db2.gz	JHUCCFPHLAJOPK-UHFFFAOYSA-N	-1	1	401.488	2.018	40	0		HEABMM
CCOC(=O)COc1c(Cl)cc(/C=C2\NC(=O)[N-]C2=O)cc1Br	ZINC000016682815	558799692	/nfs/dbraw/zinc/79/96/92/558799692.db2.gz	UAXOROYNEFLTGX-YHYXMXQVSA-N	-1	1	403.616	2.225	40	0		HEABMM
CCCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1cccs1)CC2	ZINC000019501347	558899218	/nfs/dbraw/zinc/89/92/18/558899218.db2.gz	MBHGKQNLBLHMDW-HNNXBMFYSA-N	-1	1	400.504	2.494	40	0		HEABMM
Cc1cc2nc(Nc3nc(CSc4nnnn4C)cc(=O)[n-]3)nc(C)c2cc1C	ZINC000009938914	560760775	/nfs/dbraw/zinc/76/07/75/560760775.db2.gz	JMHCMMIZCWJVPO-UHFFFAOYSA-N	-1	1	409.479	2.198	40	0		HEABMM
COC(=O)c1ccc(N2CCN(C)CC2)c(S(=O)(=O)[N-]c2ccc(C)cc2)c1	ZINC000223412435	568548027	/nfs/dbraw/zinc/54/80/27/568548027.db2.gz	PXYNNAJAKVYLIZ-UHFFFAOYSA-N	-1	1	403.504	2.334	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c(C)c1	ZINC000575425211	569026662	/nfs/dbraw/zinc/02/66/62/569026662.db2.gz	RDNHQOCHJZHDFC-QGZVFWFLSA-N	-1	1	422.528	2.021	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)c(C)c1	ZINC000575425210	569026680	/nfs/dbraw/zinc/02/66/80/569026680.db2.gz	RDNHQOCHJZHDFC-KRWDZBQOSA-N	-1	1	422.528	2.021	40	0		HEABMM
Cc1ccccc1NC(=O)COc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)NC1=O	ZINC000008571348	569341833	/nfs/dbraw/zinc/34/18/33/569341833.db2.gz	GPRQBNAYQDHKMW-UHFFFAOYSA-N	-1	1	413.817	2.415	40	0		HEABMM
Cc1ccccc1NC(=O)COc1ccc(Cl)cc1/C=C1/C(=O)[N-]C(=O)NC1=O	ZINC000008571348	569341834	/nfs/dbraw/zinc/34/18/34/569341834.db2.gz	GPRQBNAYQDHKMW-UHFFFAOYSA-N	-1	1	413.817	2.415	40	0		HEABMM
COc1ccc(Nc2nc3c(c(=O)[n-]2)[C@@H](C(=O)NCc2ccccc2)CC(=O)N3)cc1	ZINC000040399871	524719966	/nfs/dbraw/zinc/71/99/66/524719966.db2.gz	JOEDPELPFQSIAM-INIZCTEOSA-N	-1	1	419.441	2.264	40	0		HEABMM
O=C([O-])[C@H](Cc1cnc[nH]1)NC(=O)CCNC(=O)Nc1ccc(Cl)c(Cl)c1	ZINC000043753758	526307839	/nfs/dbraw/zinc/30/78/39/526307839.db2.gz	UFAPIPCDDMBODH-ZDUSSCGKSA-N	-1	1	414.249	2.040	40	0		HEABMM
Nc1nc(N2CCOCC2)[n-]c(=O)c1C(=S)Nc1cc(Cl)cc(Cl)c1	ZINC000040385533	527556404	/nfs/dbraw/zinc/55/64/04/527556404.db2.gz	WNQOZJDHVATDSX-UHFFFAOYSA-N	-1	1	400.291	2.283	40	0		HEABMM
COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)cc1	ZINC000408607854	557520360	/nfs/dbraw/zinc/52/03/60/557520360.db2.gz	QRFMCIMTMJKFJK-UHFFFAOYSA-N	-1	1	418.471	2.055	40	0		HEABMM
CCOc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1	ZINC000022609911	558501439	/nfs/dbraw/zinc/50/14/39/558501439.db2.gz	GPXDRHHLEASUKM-HNNXBMFYSA-N	-1	1	411.462	2.223	40	0		HEABMM
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c1	ZINC000014867943	558675372	/nfs/dbraw/zinc/67/53/72/558675372.db2.gz	OLHXPDBEMKNYTI-UHFFFAOYSA-N	-1	1	423.560	2.040	40	0		HEABMM
COCc1cccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1	ZINC000224035499	568567191	/nfs/dbraw/zinc/56/71/91/568567191.db2.gz	IEFXPYBGHGJQNK-UHFFFAOYSA-N	-1	1	420.487	2.115	40	0		HEABMM
COc1ccc(-n2c([O-])c(Cc3cc(OC)c(OC)c(OC)c3)c(=O)[nH]c2=O)cc1	ZINC000004602948	132280096	/nfs/dbraw/zinc/28/00/96/132280096.db2.gz	KDQGHJZBGQPPOD-HNNXBMFYSA-N	-1	1	414.414	2.163	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)N3CCN(C=O)CC3)ccc2C)cc1	ZINC000010112091	557855386	/nfs/dbraw/zinc/85/53/86/557855386.db2.gz	PEGJXIFYVDLOHM-UHFFFAOYSA-N	-1	1	401.488	2.018	40	0		HEABMM
Cc1ccc(C(=O)N2CCc3nc([C@H]4CCCN4C(=O)C4CC4)[n-]c(=O)c3C2)s1	ZINC000019216977	558850660	/nfs/dbraw/zinc/85/06/60/558850660.db2.gz	TZLKDQPTKNSGIA-MRXNPFEDSA-N	-1	1	412.515	2.412	40	0		HEABMM
Cc1cnccc1C(=O)N1CCc2nc([C@H]3CCCN3C(=O)C(C)(C)C)[n-]c(=O)c2C1	ZINC000019239442	558858116	/nfs/dbraw/zinc/85/81/16/558858116.db2.gz	BVTDIMZOXFFESL-GOSISDBHSA-N	-1	1	423.517	2.381	40	0		HEABMM
O=c1[nH]c2ccc(S(=O)(=O)[N-]c3cccc(CCc4ccccn4)c3)cc2c(=O)[nH]1	ZINC000019401368	558883573	/nfs/dbraw/zinc/88/35/73/558883573.db2.gz	BTYXHWSULJBYRC-UHFFFAOYSA-N	-1	1	422.466	2.197	40	0		HEABMM
O=C(OC1=C([O-])N(c2cccnc2)C(=O)[C@H]1OC(=O)c1ccccc1)c1ccccc1	ZINC000409301959	560708051	/nfs/dbraw/zinc/70/80/51/560708051.db2.gz	DQFDPWDUQLLEBU-KDURUIRLSA-N	-1	1	416.389	2.406	40	0		HEABMM
COc1ccc([C@H]2CC(=O)c3c[nH]c4nn(-c5nc(C)cc(=O)[n-]5)c(=O)c-4c3C2)cc1	ZINC000013639681	560826186	/nfs/dbraw/zinc/82/61/86/560826186.db2.gz	PWQFAGMUIHMZFT-CYBMUJFWSA-N	-1	1	417.425	2.439	40	0		HEABMM
CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N(C)C)cc2)cc1	ZINC000223306370	568544781	/nfs/dbraw/zinc/54/47/81/568544781.db2.gz	NHKUHMLIIQJGLX-UHFFFAOYSA-N	-1	1	406.460	2.131	40	0		HEABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NC[C@@H]3CCCO3)cc2)cc1OC	ZINC000223990006	568565429	/nfs/dbraw/zinc/56/54/29/568565429.db2.gz	MWLJJTWFJWMMTK-INIZCTEOSA-N	-1	1	420.487	2.413	40	0		HEABMM
CCC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc(C(=O)N(C)C)cc3)ccc21	ZINC000224949685	568605466	/nfs/dbraw/zinc/60/54/66/568605466.db2.gz	MDCKXLVMUWCFCW-UHFFFAOYSA-N	-1	1	401.488	2.488	40	0		HEABMM
COc1cccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)c1	ZINC000139079341	569354343	/nfs/dbraw/zinc/35/43/43/569354343.db2.gz	VOTLBBVNVMPCJL-SWLSCSKDSA-N	-1	1	411.462	2.079	40	0		HEABMM
CC(=O)N1CCCc2cc(S(=O)(=O)[N-]c3ccc(C(=O)N(C)C)cc3)ccc21	ZINC000010515645	132346210	/nfs/dbraw/zinc/34/62/10/132346210.db2.gz	ZUXJYPXPARWRBE-UHFFFAOYSA-N	-1	1	401.488	2.488	40	0		HEABMM
COc1ccccc1Nc1nc2c(c(=O)[n-]1)[C@@H](C(=O)NCc1ccccc1)CC(=O)N2	ZINC000040400065	524650332	/nfs/dbraw/zinc/65/03/32/524650332.db2.gz	HDFVLZJPABLNPT-AWEZNQCLSA-N	-1	1	419.441	2.264	40	0		HEABMM
Cc1ccc(N2CCCC2=O)cc1S(=O)(=O)[N-]c1ccc2c(c1)oc(=O)n2C	ZINC000012117104	558328860	/nfs/dbraw/zinc/32/88/60/558328860.db2.gz	JKIUJRFIVPOJOF-UHFFFAOYSA-N	-1	1	401.444	2.368	40	0		HEABMM
O=c1cc(C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)nc(-c2cnccn2)[n-]1	ZINC000012258525	558363094	/nfs/dbraw/zinc/36/30/94/558363094.db2.gz	XMGWRWVNRAIWGB-UHFFFAOYSA-N	-1	1	415.450	2.347	40	0		HEABMM
O=CN1CCN(C(=O)c2cc([N-]S(=O)(=O)c3ccccc3)ccc2Cl)CC1	ZINC000020461212	558373098	/nfs/dbraw/zinc/37/30/98/558373098.db2.gz	CHXCRMURNGISOH-UHFFFAOYSA-N	-1	1	407.879	2.055	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1	ZINC000223641351	568554581	/nfs/dbraw/zinc/55/45/81/568554581.db2.gz	VILIBDNWOLVHRT-UHFFFAOYSA-N	-1	1	423.560	2.040	40	0		HEABMM
COc1ccc(S(=O)(=O)[N-]c2cccc(NC(C)=O)c2)cc1N1C(=O)CCC1=O	ZINC000224951944	568605529	/nfs/dbraw/zinc/60/55/29/568605529.db2.gz	LEZYVODKUWJOKK-UHFFFAOYSA-N	-1	1	417.443	2.108	40	0		HEABMM
CC(=O)N1CCc2cc(S(=O)(=O)[N-]c3ccc4c(c3)sc(=O)n4C)ccc21	ZINC000225067602	568612215	/nfs/dbraw/zinc/61/22/15/568612215.db2.gz	SSDQDXGEIZLEJF-UHFFFAOYSA-N	-1	1	403.485	2.310	40	0		HEABMM
CCn1c2ccc([N-]S(=O)(=O)c3ccc(OC)c(C(=O)NC)c3)cc2sc1=O	ZINC000225100663	568614390	/nfs/dbraw/zinc/61/43/90/568614390.db2.gz	XJDGBPBINBGYNN-UHFFFAOYSA-N	-1	1	421.500	2.252	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)cc1C	ZINC000017638291	569316987	/nfs/dbraw/zinc/31/69/87/569316987.db2.gz	NGJBLZKCDOKJNI-KRWDZBQOSA-N	-1	1	422.528	2.021	40	0		HEABMM
Cc1cc(C)nc([N-]c2nccnc2C2CCN(C(=O)C=Cc3c[nH]cn3)CC2)n1	ZINC000585292010	571306226	/nfs/dbraw/zinc/30/62/26/571306226.db2.gz	WREDDIKDUOTBLM-ONEGZZNKSA-N	-1	1	404.478	2.770	40	0		HEABMM
CC[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)NCc1ccccc1)CC(=O)N2	ZINC000040390528	523030888	/nfs/dbraw/zinc/03/08/88/523030888.db2.gz	DYLXPZXGCQQQHJ-HOTGVXAUSA-N	-1	1	409.490	2.281	40	0		HEABMM
O=C([O-])[C@@H](Cc1cnc[nH]1)NC(=O)CCNC(=O)Nc1ccc(Cl)c(Cl)c1	ZINC000043753759	527649574	/nfs/dbraw/zinc/64/95/74/527649574.db2.gz	UFAPIPCDDMBODH-CYBMUJFWSA-N	-1	1	414.249	2.040	40	0		HEABMM
CCOc1cc(Br)c(Br)c(/C=C2\NC(=O)[N-]C2=O)c1O	ZINC000408718566	557761396	/nfs/dbraw/zinc/76/13/96/557761396.db2.gz	ZJSTZXMOOLPHOX-CLTKARDFSA-N	-1	1	406.030	2.496	40	0		HEABMM
CCOc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000022609931	558501296	/nfs/dbraw/zinc/50/12/96/558501296.db2.gz	HEKPDUFDBZEUIY-CYBMUJFWSA-N	-1	1	411.462	2.223	40	0		HEABMM
O=C(c1cccs1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CC1)CC2	ZINC000019342695	558872211	/nfs/dbraw/zinc/87/22/11/558872211.db2.gz	VEZUTPJZTSVMPN-INIZCTEOSA-N	-1	1	412.515	2.494	40	0		HEABMM
COc1ccc(CCC2CCN(C(=O)Cc3c(C)nc4[n-]cnn4c3=O)CC2)cc1	ZINC000019577137	558933004	/nfs/dbraw/zinc/93/30/04/558933004.db2.gz	MAEWUPQKQJINMP-UHFFFAOYSA-N	-1	1	409.490	2.149	40	0		HEABMM
COc1ccc([C@@H](NC(=O)Cc2c(C)nc3[n-]cnn3c2=O)c2ccccc2)cc1	ZINC000019577147	558933139	/nfs/dbraw/zinc/93/31/39/558933139.db2.gz	YZDLSPXPEFAVQR-FQEVSTJZSA-N	-1	1	403.442	2.183	40	0		HEABMM
COc1cccc([C@@H](NC(=O)Cc2c(C)nc3[n-]cnn3c2=O)c2ccccc2)c1	ZINC000019577151	558933146	/nfs/dbraw/zinc/93/31/46/558933146.db2.gz	RPAOCWXQVYMLCA-FQEVSTJZSA-N	-1	1	403.442	2.183	40	0		HEABMM
C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2coc4ccccc4c2=O)C3)C[C@H](C)O1	ZINC000072335578	558936691	/nfs/dbraw/zinc/93/66/91/558936691.db2.gz	QWDKNMLYYNCKCZ-GASCZTMLSA-N	-1	1	422.485	2.048	40	0		HEABMM
COc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCC[C@H]3C)[n-]c(=O)c21	ZINC000040390317	558949188	/nfs/dbraw/zinc/94/91/88/558949188.db2.gz	VHSPQNJRNIOPLK-OLZOCXBDSA-N	-1	1	411.462	2.222	40	0		HEABMM
COc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC[C@@H](C)C3)[n-]c(=O)c21	ZINC000139082240	559288452	/nfs/dbraw/zinc/28/84/52/559288452.db2.gz	YJBZJDFIHHFIGG-CHWSQXEVSA-N	-1	1	411.462	2.079	40	0		HEABMM
COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)sc(=O)n3C)cc1NC(C)=O	ZINC000225067248	568612234	/nfs/dbraw/zinc/61/22/34/568612234.db2.gz	JGFPLEVMIKJJIJ-UHFFFAOYSA-N	-1	1	407.473	2.368	40	0		HEABMM
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@]2(N)C(=O)[O-])cc1	ZINC000242649239	568968986	/nfs/dbraw/zinc/96/89/86/568968986.db2.gz	RYCVXSMFKBBOER-BFYDXBDKSA-N	-1	1	410.289	2.479	40	0		HEABMM
CNS(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(Br)cc2)c1	ZINC000222987396	569284227	/nfs/dbraw/zinc/28/42/27/569284227.db2.gz	JWGWTGVJLFMLCN-UHFFFAOYSA-N	-1	1	419.322	2.466	40	0		HEABMM
COc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC[C@@H](C)C3)[n-]c(=O)c21	ZINC000040388880	524624063	/nfs/dbraw/zinc/62/40/63/524624063.db2.gz	YJBZJDFIHHFIGG-OLZOCXBDSA-N	-1	1	411.462	2.079	40	0		HEABMM
COc1ccccc1Nc1nc2c(c(=O)[n-]1)[C@H](C(=O)NC1CCCCC1)CC(=O)N2	ZINC000040400173	524650870	/nfs/dbraw/zinc/65/08/70/524650870.db2.gz	BVPUBNNFVXTROB-CYBMUJFWSA-N	-1	1	411.462	2.397	40	0		HEABMM
CC(C)CNC(=O)[C@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)cc1	ZINC000408596308	557514163	/nfs/dbraw/zinc/51/41/63/557514163.db2.gz	SAKMYKOMKWCJAP-AWEZNQCLSA-N	-1	1	419.503	2.126	40	0		HEABMM
COCCCNC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(OC)c2)cc1	ZINC000408602141	557522990	/nfs/dbraw/zinc/52/29/90/557522990.db2.gz	HXJMDYAWCQAXJB-UHFFFAOYSA-N	-1	1	408.476	2.028	40	0		HEABMM
O=S(=O)([N-]c1ccc2c(c1)OCCO2)c1cccc(S(=O)(=O)N2CCCC2)c1	ZINC000035310812	557686627	/nfs/dbraw/zinc/68/66/27/557686627.db2.gz	RAJIQLKAAJLDBS-UHFFFAOYSA-N	-1	1	424.500	2.043	40	0		HEABMM
Cc1cc(C)c2nc(Nc3nc(CSc4nnnn4C)cc(=O)[n-]3)nc(C)c2c1	ZINC000009936730	557851957	/nfs/dbraw/zinc/85/19/57/557851957.db2.gz	QFNXOTIBUTUYMV-UHFFFAOYSA-N	-1	1	409.479	2.198	40	0		HEABMM
COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000022610002	558501390	/nfs/dbraw/zinc/50/13/90/558501390.db2.gz	LNHYWPCTHSWOKX-CYBMUJFWSA-N	-1	1	411.462	2.142	40	0		HEABMM
O=C(c1ccccc1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CC1)CC2	ZINC000019368822	558877429	/nfs/dbraw/zinc/87/74/29/558877429.db2.gz	QZWAOSNIGYEPJJ-IBGZPJMESA-N	-1	1	406.486	2.432	40	0		HEABMM
CC[C@H](C)C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1ccncc1C)CC2	ZINC000019499861	558898071	/nfs/dbraw/zinc/89/80/71/558898071.db2.gz	GFFIEXGKBWJXHP-IFXJQAMLSA-N	-1	1	423.517	2.381	40	0		HEABMM
CC[C@@H](C)C(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1ccncc1C)CC2	ZINC000019499862	558898101	/nfs/dbraw/zinc/89/81/01/558898101.db2.gz	GFFIEXGKBWJXHP-KUHUBIRLSA-N	-1	1	423.517	2.381	40	0		HEABMM
COc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC[C@H](C)C3)[n-]c(=O)c21	ZINC000040388882	558947509	/nfs/dbraw/zinc/94/75/09/558947509.db2.gz	YJBZJDFIHHFIGG-STQMWFEESA-N	-1	1	411.462	2.079	40	0		HEABMM
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c1	ZINC000015372349	568884225	/nfs/dbraw/zinc/88/42/25/568884225.db2.gz	YBYJYMBHKNCGIE-QGZVFWFLSA-N	-1	1	422.528	2.021	40	0		HEABMM
CC[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)NCCc1ccccc1)CC(=O)N2	ZINC000139113171	569354505	/nfs/dbraw/zinc/35/45/05/569354505.db2.gz	BHGPABDNTNVCEV-IAGOWNOFSA-N	-1	1	423.517	2.324	40	0		HEABMM
COCCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(NC(C)=O)cc2)ccc1C	ZINC000408600645	557520622	/nfs/dbraw/zinc/52/06/22/557520622.db2.gz	BPYNCZQGWWKCEM-UHFFFAOYSA-N	-1	1	405.476	2.130	40	0		HEABMM
COCCNC(=O)c1cc(S(=O)(=O)[N-]c2cccc(NC(C)=O)c2)ccc1C	ZINC000408612925	557531229	/nfs/dbraw/zinc/53/12/29/557531229.db2.gz	ZPYHWEUZFQXNOD-UHFFFAOYSA-N	-1	1	405.476	2.130	40	0		HEABMM
COc1ccc([C@H](NC(=O)Cc2c(C)nc3[n-]cnn3c2=O)c2ccccc2)cc1	ZINC000019577149	558933049	/nfs/dbraw/zinc/93/30/49/558933049.db2.gz	YZDLSPXPEFAVQR-HXUWFJFHSA-N	-1	1	403.442	2.183	40	0		HEABMM
COCCOc1ccc(C(=O)N2CC[C@H](c3cc(=O)[n-]c(-c4ccccn4)n3)C2)cc1	ZINC000019593643	558944570	/nfs/dbraw/zinc/94/45/70/558944570.db2.gz	FCPKZBAKHORBHK-KRWDZBQOSA-N	-1	1	420.469	2.487	40	0		HEABMM
COc1ccc([C@@H]2CC(=O)c3c[nH]c4nn(-c5nc(C)cc(=O)[n-]5)c(=O)c-4c3C2)cc1	ZINC000013639679	560826227	/nfs/dbraw/zinc/82/62/27/560826227.db2.gz	PWQFAGMUIHMZFT-ZDUSSCGKSA-N	-1	1	417.425	2.439	40	0		HEABMM
CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)c(C)c1	ZINC000223783679	568559020	/nfs/dbraw/zinc/55/90/20/568559020.db2.gz	GMWXHMAJVRFQII-UHFFFAOYSA-N	-1	1	406.460	2.341	40	0		HEABMM
O=C1[N-]C(=O)C(CCc2ccncc2)(CCc2ccncc2)C(=O)N1C[C@H]1CCCO1	ZINC000059417336	568705846	/nfs/dbraw/zinc/70/58/46/568705846.db2.gz	WLVKQBPVZAKBKQ-LJQANCHMSA-N	-1	1	422.485	2.286	40	0		HEABMM
Cc1nnc([N-]c2cccc([C@H]3CN(CC(=O)N4CCCCC4)CCO3)n2)s1	ZINC000257280831	568798676	/nfs/dbraw/zinc/79/86/76/568798676.db2.gz	OMOWLWYSKRJRFE-MRXNPFEDSA-N	-1	1	402.524	2.371	40	0		HEABMM
O=C([O-])Cc1cc(I)c(O)c(I)c1	ZINC000005783949	569009997	/nfs/dbraw/zinc/00/99/97/569009997.db2.gz	IGWIPEUDVOXYDO-UHFFFAOYSA-N	-1	1	403.941	2.229	40	0		HEABMM
COc1cc(C)c(S(=O)(=O)[N-]c2c(C)nc(N3CCOCC3)nc2C)cc1C	ZINC000224303816	569057029	/nfs/dbraw/zinc/05/70/29/569057029.db2.gz	NDYOXIRPRLFZNJ-UHFFFAOYSA-N	-1	1	406.508	2.356	40	0		HEABMM
COc1cc(CN=Nc2nn[n-]n2)cc(I)c1OC(C)C	ZINC000005644282	569328816	/nfs/dbraw/zinc/32/88/16/569328816.db2.gz	MQBVKRUSFNZGRE-UHFFFAOYSA-N	-1	1	402.196	2.046	40	0		HEABMM
Cn1c2ccc(S(=O)(=O)[N-]c3ccc(CC(=O)N4CCCC4)cc3)cc2oc1=O	ZINC000032089684	527105282	/nfs/dbraw/zinc/10/52/82/527105282.db2.gz	QGQPJBFULALTFK-UHFFFAOYSA-N	-1	1	415.471	2.097	40	0		HEABMM
CC(C)CNC(=O)[C@@H](C)Oc1ccc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)cc1	ZINC000408596313	557514146	/nfs/dbraw/zinc/51/41/46/557514146.db2.gz	SAKMYKOMKWCJAP-CQSZACIVSA-N	-1	1	419.503	2.126	40	0		HEABMM
CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)NCCOC)c2)cc1	ZINC000408602216	557522925	/nfs/dbraw/zinc/52/29/25/557522925.db2.gz	IJLHHGNKJHPEPS-UHFFFAOYSA-N	-1	1	420.487	2.349	40	0		HEABMM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2cccc(C(=O)OC)c2C)ccc1OC	ZINC000010008928	557853312	/nfs/dbraw/zinc/85/33/12/557853312.db2.gz	GFQGNGKYBSWAMZ-UHFFFAOYSA-N	-1	1	406.460	2.341	40	0		HEABMM
O=C(c1cnc(-c2ccccc2)[n-]c1=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1	ZINC000019937292	558312507	/nfs/dbraw/zinc/31/25/07/558312507.db2.gz	QHWZDJWGRKNJKC-UHFFFAOYSA-N	-1	1	418.453	2.124	40	0		HEABMM
Cc1nc2cc([N-]S(=O)(=O)c3ccc(N4CCCC4=O)cc3)ccc2n1CCO	ZINC000012147674	558338308	/nfs/dbraw/zinc/33/83/08/558338308.db2.gz	XZDJEGUWTQXTEP-UHFFFAOYSA-N	-1	1	414.487	2.265	40	0		HEABMM
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	ZINC000014230144	558639692	/nfs/dbraw/zinc/63/96/92/558639692.db2.gz	KSELSWHAXKAKCM-UHFFFAOYSA-N	-1	1	410.517	2.125	40	0		HEABMM
Cc1ccc(C(=O)N2CCc3nc([C@@H]4CCCN4C(=O)C4CC4)[n-]c(=O)c3C2)s1	ZINC000019216974	558850647	/nfs/dbraw/zinc/85/06/47/558850647.db2.gz	TZLKDQPTKNSGIA-INIZCTEOSA-N	-1	1	412.515	2.412	40	0		HEABMM
COc1cc(CN2CCc3nc(-c4ccccn4)[n-]c(=O)c3C2)cc(OC)c1OC	ZINC000019549874	558914617	/nfs/dbraw/zinc/91/46/17/558914617.db2.gz	AUAOTOWIUZKDIN-UHFFFAOYSA-N	-1	1	408.458	2.416	40	0		HEABMM
COc1cccc([C@H](NC(=O)Cc2c(C)nc3[n-]cnn3c2=O)c2ccccc2)c1	ZINC000019577153	558933230	/nfs/dbraw/zinc/93/32/30/558933230.db2.gz	RPAOCWXQVYMLCA-HXUWFJFHSA-N	-1	1	403.442	2.183	40	0		HEABMM
COc1ccc(-n2nc3[nH]c(CSc4nnc(C)s4)cc(=O)c3c2[O-])cc1	ZINC000017082202	560862029	/nfs/dbraw/zinc/86/20/29/560862029.db2.gz	NDPKUALKBYRLKD-UHFFFAOYSA-N	-1	1	401.473	2.468	40	0		HEABMM
COc1ccc(-n2nc3[nH]c(CSc4nnc(C)s4)cc([O-])c-3c2=O)cc1	ZINC000017082202	560862031	/nfs/dbraw/zinc/86/20/31/560862031.db2.gz	NDPKUALKBYRLKD-UHFFFAOYSA-N	-1	1	401.473	2.468	40	0		HEABMM
O=C([O-])Cn1cc([C@H](C(=O)[O-])[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc21	ZINC000217542302	568472617	/nfs/dbraw/zinc/47/26/17/568472617.db2.gz	BSWHODCVYKHVQU-ZCCHDVMBSA-N	-1	1	421.453	2.133	40	0		HEABMM
COc1ccc(NC(=O)N2CC[C@@H](CC(=O)[O-])[C@@H](CCN3CCOCC3)C2)cc1	ZINC000012481267	291208507	/nfs/dbraw/zinc/20/85/07/291208507.db2.gz	UIYZZGSOPOXYNO-IRXDYDNUSA-N	-1	1	405.495	2.362	40	0	biogenic,in-vitro	HEABMM
Cc1cc(S(=O)(=O)[N-]c2ccc3c(c2)n(C)c(=O)n3C)ccc1N1CCCC1=O	ZINC000044880573	525421556	/nfs/dbraw/zinc/42/15/56/525421556.db2.gz	BCOCLGSHZIKHGG-UHFFFAOYSA-N	-1	1	414.487	2.113	40	0		HEABMM
Cc1c([N-]S(=O)(=O)c2ccccc2)cccc1C(=O)NCCCN1CCOCC1	ZINC000022874342	558518469	/nfs/dbraw/zinc/51/84/69/558518469.db2.gz	XACRYJVZWAZMJH-UHFFFAOYSA-N	-1	1	417.531	2.248	40	0		HEABMM
Cc1cnccc1C(=O)N1CCc2nc([C@@H]3CCCN3C(=O)C(C)(C)C)[n-]c(=O)c2C1	ZINC000019239441	558858125	/nfs/dbraw/zinc/85/81/25/558858125.db2.gz	BVTDIMZOXFFESL-SFHVURJKSA-N	-1	1	423.517	2.381	40	0		HEABMM
Cc1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1S(=O)(=O)[N-]c1ccccc1	ZINC000409407500	560722446	/nfs/dbraw/zinc/72/24/46/560722446.db2.gz	GHNIOKZMTFCAMQ-UHFFFAOYSA-N	-1	1	401.488	2.133	40	0		HEABMM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3cc(OC)ccc3OC)n2)cc1	ZINC000223779530	568558890	/nfs/dbraw/zinc/55/88/90/568558890.db2.gz	WHJMRDWNBHBDIF-UHFFFAOYSA-N	-1	1	405.432	2.241	40	0		HEABMM
CCOC(=O)c1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1	ZINC000225087484	568613183	/nfs/dbraw/zinc/61/31/83/568613183.db2.gz	CZJAMBHZIYQBHW-UHFFFAOYSA-N	-1	1	402.428	2.318	40	0		HEABMM
CO[C@H]1c2c([O-])c(C(=O)N3CCOCC3)ccc2O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@@]21O	ZINC000257315608	568808925	/nfs/dbraw/zinc/80/89/25/568808925.db2.gz	VCDDBWZKAOQGKB-RIWTYHDTSA-N	-1	1	403.475	2.110	40	0		HEABMM
COc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCC[C@H]3C)[n-]c(=O)c21	ZINC000139102418	569354351	/nfs/dbraw/zinc/35/43/51/569354351.db2.gz	VHSPQNJRNIOPLK-CHWSQXEVSA-N	-1	1	411.462	2.222	40	0		HEABMM
CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cn(-c2ccc(C)cc2)nc1C(=O)[O-]	ZINC000071195280	571304228	/nfs/dbraw/zinc/30/42/28/571304228.db2.gz	NRQMUEKABZWLHD-OAHLLOKOSA-N	-1	1	400.460	2.235	40	0		HEABMM
Cc1cc(C)nc([N-]c2nccnc2[C@@H]2CCCN2C(=O)/C=C/c2ccnn2C)n1	ZINC000585293118	571306398	/nfs/dbraw/zinc/30/63/98/571306398.db2.gz	XGCLGQAQXPORDF-LXXRFIIISA-N	-1	1	404.478	2.737	40	0		HEABMM
Cc1nn(C)c(C)c1/C=C/C(=O)N1CCC(c2nccnc2[N-]c2ncccn2)CC1	ZINC000585291376	571310152	/nfs/dbraw/zinc/31/01/52/571310152.db2.gz	BSTZUYVNUMVXJT-AATRIKPKSA-N	-1	1	418.505	2.780	40	0		HEABMM
O=C(NCCc1ccccc1)[C@@H]1CC(=O)Nc2nc(Nc3ccccc3)[n-]c(=O)c21	ZINC000040399201	526424606	/nfs/dbraw/zinc/42/46/06/526424606.db2.gz	XTMQPPICPUPIGX-MRXNPFEDSA-N	-1	1	403.442	2.298	40	0		HEABMM
O=C(Cc1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)cc1)N1CCCC1	ZINC000032089964	527237693	/nfs/dbraw/zinc/23/76/93/527237693.db2.gz	ZLGCEYQWFXORTH-UHFFFAOYSA-N	-1	1	401.444	2.499	40	0		HEABMM
COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cnc(-c2ccccc2)[n-]c1=O	ZINC000019937319	558312474	/nfs/dbraw/zinc/31/24/74/558312474.db2.gz	ADUPWTPDHITAKV-UHFFFAOYSA-N	-1	1	409.398	2.493	40	0		HEABMM
COc1cccc(O[C@@H](C)C(=O)N2CCc3nc(-c4cnccn4)[n-]c(=O)c3C2)c1	ZINC000012219741	558355206	/nfs/dbraw/zinc/35/52/06/558355206.db2.gz	XQKPIVOWXXTLHX-ZDUSSCGKSA-N	-1	1	407.430	2.000	40	0		HEABMM
COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(OC)c(N3CCCC3=O)c2)c1	ZINC000022534399	558497733	/nfs/dbraw/zinc/49/77/33/558497733.db2.gz	PVNKTCBUSKRACF-UHFFFAOYSA-N	-1	1	404.444	2.409	40	0		HEABMM
CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)OC)c2)ccc1OC	ZINC000013681155	558566613	/nfs/dbraw/zinc/56/66/13/558566613.db2.gz	ZCUYGSFRQVNGKC-UHFFFAOYSA-N	-1	1	412.851	2.296	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N3CCN(C=O)CC3)c2C)cc1	ZINC000010112088	560763940	/nfs/dbraw/zinc/76/39/40/560763940.db2.gz	PXMZJCROQRFOEE-UHFFFAOYSA-N	-1	1	401.488	2.018	40	0		HEABMM
CC(=O)Nc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)N(C)C)c(C)c2)c1	ZINC000223248602	568542609	/nfs/dbraw/zinc/54/26/09/568542609.db2.gz	ZOGPCRJVJLYJJG-UHFFFAOYSA-N	-1	1	405.476	2.221	40	0		HEABMM
CNC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(OC)c3ncccc23)cc1	ZINC000223280586	568543960	/nfs/dbraw/zinc/54/39/60/568543960.db2.gz	KMFJZUMPDBUBMS-UHFFFAOYSA-N	-1	1	401.444	2.169	40	0		HEABMM
CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(C)c(N3CCCC3=O)c2)ccc1OC	ZINC000223783919	568559024	/nfs/dbraw/zinc/55/90/24/568559024.db2.gz	CCWDGEZCYBGMJA-UHFFFAOYSA-N	-1	1	417.487	2.291	40	0		HEABMM
COc1ccc(S(=O)(=O)[N-]c2cccc(C(C)=O)c2)cc1N1C(=O)CCC1=O	ZINC000225774987	568673488	/nfs/dbraw/zinc/67/34/88/568673488.db2.gz	PFUZJOPVPXXBQY-UHFFFAOYSA-N	-1	1	402.428	2.352	40	0		HEABMM
Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)c1	ZINC000017637006	569315875	/nfs/dbraw/zinc/31/58/75/569315875.db2.gz	COLDHBHQFPFTGZ-KRWDZBQOSA-N	-1	1	422.528	2.021	40	0		HEABMM
COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)[n-]c(=O)c32)cc1	ZINC000139089525	569354324	/nfs/dbraw/zinc/35/43/24/569354324.db2.gz	KCEQKQMJBKZOIP-IUODEOHRSA-N	-1	1	411.462	2.222	40	0		HEABMM
Cc1cc(C)nc([N-]c2nccnc2[C@@H]2CCCN(C(=O)C=Cc3c[nH]cn3)C2)n1	ZINC000585290508	571306267	/nfs/dbraw/zinc/30/62/67/571306267.db2.gz	BSSAINMJZBAAQX-SQRWCISFSA-N	-1	1	404.478	2.770	40	0		HEABMM
C[C@H](Oc1ccc(S(=O)(=O)[N-]c2cccc(F)c2)cc1)C(=O)N1CCOCC1	ZINC000408603430	557523858	/nfs/dbraw/zinc/52/38/58/557523858.db2.gz	JVKZUFJKGPPXDP-AWEZNQCLSA-N	-1	1	408.451	2.253	40	0		HEABMM
CC(=O)Nc1cccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)c1	ZINC000408611340	557529446	/nfs/dbraw/zinc/52/94/46/557529446.db2.gz	WQZLDKFPRPGRTF-UHFFFAOYSA-N	-1	1	417.487	2.227	40	0		HEABMM
CCc1nnc([N-]c2cccc([C@@H]3CCCN3C(=O)CN3CCOCC3)n2)s1	ZINC000072375325	558963795	/nfs/dbraw/zinc/96/37/95/558963795.db2.gz	UOSUPQXLLMPAFC-HNNXBMFYSA-N	-1	1	402.524	2.235	40	0		HEABMM
COC(=O)COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)OC)cc2)cc1Cl	ZINC000006362092	559201999	/nfs/dbraw/zinc/20/19/99/559201999.db2.gz	FUEVKQMHHOZRLM-UHFFFAOYSA-N	-1	1	413.835	2.479	40	0		HEABMM
COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)cc1	ZINC000139089658	559288410	/nfs/dbraw/zinc/28/84/10/559288410.db2.gz	KCEQKQMJBKZOIP-SWLSCSKDSA-N	-1	1	411.462	2.222	40	0		HEABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(N(C)C(C)=O)cc2)cc(C(=O)OC)c1	ZINC000223273132	568543641	/nfs/dbraw/zinc/54/36/41/568543641.db2.gz	OBEFGZJJEAAQQN-UHFFFAOYSA-N	-1	1	420.443	2.043	40	0		HEABMM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(OC)c(OC)c3)n2)cc1	ZINC000223763620	568558416	/nfs/dbraw/zinc/55/84/16/568558416.db2.gz	QKSMJRVTVGZGFD-UHFFFAOYSA-N	-1	1	405.432	2.241	40	0		HEABMM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2cccc(N3CCCC3=O)c2)ccc1OC	ZINC000223785759	568559060	/nfs/dbraw/zinc/55/90/60/568559060.db2.gz	RTMIJTPZYVMVPT-UHFFFAOYSA-N	-1	1	417.487	2.373	40	0		HEABMM
Cc1ccc(C)c(S(=O)(=O)[N-]c2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c1	ZINC000015372350	568884228	/nfs/dbraw/zinc/88/42/28/568884228.db2.gz	YBYJYMBHKNCGIE-KRWDZBQOSA-N	-1	1	422.528	2.021	40	0		HEABMM
COc1ccccc1Nc1nc2c(c(=O)[n-]1)[C@H](C(=O)NCc1ccccc1)CC(=O)N2	ZINC000040400067	524650192	/nfs/dbraw/zinc/65/01/92/524650192.db2.gz	HDFVLZJPABLNPT-CQSZACIVSA-N	-1	1	419.441	2.264	40	0		HEABMM
O=C(NCCc1ccccc1)[C@H]1CC(=O)Nc2nc(Nc3ccccc3)[n-]c(=O)c21	ZINC000040399202	526425091	/nfs/dbraw/zinc/42/50/91/526425091.db2.gz	XTMQPPICPUPIGX-INIZCTEOSA-N	-1	1	403.442	2.298	40	0		HEABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@@H]3CCCO3)cc2)c1	ZINC000408606273	557518265	/nfs/dbraw/zinc/51/82/65/557518265.db2.gz	OMBYNJOAYDODTM-SFHVURJKSA-N	-1	1	420.487	2.170	40	0		HEABMM
COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)NC[C@H]3CCCO3)cc2)c1	ZINC000408606271	557518281	/nfs/dbraw/zinc/51/82/81/557518281.db2.gz	OMBYNJOAYDODTM-GOSISDBHSA-N	-1	1	420.487	2.170	40	0		HEABMM
COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc1	ZINC000022610129	558501534	/nfs/dbraw/zinc/50/15/34/558501534.db2.gz	HEZJLYMLPBEIHX-OAHLLOKOSA-N	-1	1	411.462	2.079	40	0		HEABMM
Cc1ccccc1[N-]S(=O)(=O)c1cc(C(=O)N2CCN(C=O)CC2)ccc1C	ZINC000013646536	558556845	/nfs/dbraw/zinc/55/68/45/558556845.db2.gz	XGRXJZVZNAOFGP-UHFFFAOYSA-N	-1	1	401.488	2.018	40	0		HEABMM
COc1cc(CN2CCc3nc(-c4cnc(C)cn4)[n-]c(=O)c3C2)cc(OC)c1OC	ZINC000019239066	558857763	/nfs/dbraw/zinc/85/77/63/558857763.db2.gz	ULKAXZBYDCWTEN-UHFFFAOYSA-N	-1	1	423.473	2.119	40	0		HEABMM
O=C(c1ccccc1)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CC1)CC2	ZINC000019368824	558877440	/nfs/dbraw/zinc/87/74/40/558877440.db2.gz	QZWAOSNIGYEPJJ-LJQANCHMSA-N	-1	1	406.486	2.432	40	0		HEABMM
CCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1ccc(C)s1)CC2	ZINC000019498790	558897085	/nfs/dbraw/zinc/89/70/85/558897085.db2.gz	POQUTTRPFIRDSK-HNNXBMFYSA-N	-1	1	400.504	2.412	40	0		HEABMM
C[C@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2coc4ccccc4c2=O)C3)C[C@H](C)O1	ZINC000072335579	558936619	/nfs/dbraw/zinc/93/66/19/558936619.db2.gz	QWDKNMLYYNCKCZ-GJZGRUSLSA-N	-1	1	422.485	2.048	40	0		HEABMM
Cc1nc2c(C)cccn2c1C(=O)N1CCc2nc(N3CCC[C@H](C)C3)[n-]c(=O)c2C1	ZINC000019660895	558952016	/nfs/dbraw/zinc/95/20/16/558952016.db2.gz	CDILHBUGVTWGJZ-AWEZNQCLSA-N	-1	1	420.517	2.469	40	0		HEABMM
COc1cccc([C@H]2CC(O)C[C@H](c3cccc(OC)c3)C23C(=O)[N-]C(=O)NC3=O)c1	ZINC000001088731	560555956	/nfs/dbraw/zinc/55/59/56/560555956.db2.gz	RUDVMWLZLIKDKD-RTBURBONSA-N	-1	1	424.453	2.078	40	0		HEABMM
Cn1cc([C@H](C(=O)[O-])[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccc(C(=O)[O-])cc21	ZINC000217544396	568472624	/nfs/dbraw/zinc/47/26/24/568472624.db2.gz	SZRRBJHRSLLJNV-VWVPQACVSA-N	-1	1	421.453	2.283	40	0		HEABMM
Cc1ccc([N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1N1CCCC1=O	ZINC000223672458	568555731	/nfs/dbraw/zinc/55/57/31/568555731.db2.gz	ANLZAIBRCBKKTI-UHFFFAOYSA-N	-1	1	408.501	2.326	40	0		HEABMM
C=C1N=C(SCC(=O)[O-])N[C@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC	ZINC000033634279	569350848	/nfs/dbraw/zinc/35/08/48/569350848.db2.gz	HQDCCWXRCFTMMF-MRXNPFEDSA-N	-1	1	424.475	2.368	40	0		HEABMM
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2C)cc1	ZINC000048090198	569352202	/nfs/dbraw/zinc/35/22/02/569352202.db2.gz	GBNHROKKZPAQHR-UHFFFAOYSA-N	-1	1	415.515	2.442	40	0		HEABMM
O=C(COc1ccc(S(=O)(=O)[N-]c2cc(Cl)cc(Cl)c2)cc1)NCCO	ZINC000107638737	569352775	/nfs/dbraw/zinc/35/27/75/569352775.db2.gz	YNYOTSDSTSGWCE-UHFFFAOYSA-N	-1	1	419.286	2.282	40	0		HEABMM
COCCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(OC)c(OC)c2)ccc1C	ZINC000408627418	557560644	/nfs/dbraw/zinc/56/06/44/557560644.db2.gz	ZLKUHZRLLZEMNG-UHFFFAOYSA-N	-1	1	408.476	2.189	40	0		HEABMM
COC(=O)c1ccc(CS(=O)(=O)[N-]c2c(C)n(C)n(-c3ccccc3)c2=O)cc1	ZINC000020046986	558327817	/nfs/dbraw/zinc/32/78/17/558327817.db2.gz	PKLDYSCJRKHZQA-UHFFFAOYSA-N	-1	1	415.471	2.213	40	0		HEABMM
Cc1cc(C)cc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C=O)CC3)ccc2C)c1	ZINC000013675084	558564015	/nfs/dbraw/zinc/56/40/15/558564015.db2.gz	MWRWCECFMHVCON-UHFFFAOYSA-N	-1	1	415.515	2.327	40	0		HEABMM
O=c1[n-]c(-c2ccccn2)nc2c1CCN(Cc1c[nH]nc1-c1ccc(O)cc1)C2	ZINC000019402303	558883793	/nfs/dbraw/zinc/88/37/93/558883793.db2.gz	ZDSUHCVEBWWYQN-UHFFFAOYSA-N	-1	1	400.442	2.486	40	0		HEABMM
CC[C@H](C)C(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1ccncc1C)CC2	ZINC000019499863	558898065	/nfs/dbraw/zinc/89/80/65/558898065.db2.gz	GFFIEXGKBWJXHP-LIRRHRJNSA-N	-1	1	423.517	2.381	40	0		HEABMM
COc1ccc(C(=O)N2CCc3c(nc(N4CCC(C)CC4)[n-]c3=O)C2)cc1OC	ZINC000072346970	558943726	/nfs/dbraw/zinc/94/37/26/558943726.db2.gz	FEGMRYGRSNMCEV-UHFFFAOYSA-N	-1	1	412.490	2.222	40	0		HEABMM
COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)[n-]c(=O)c32)cc1	ZINC000040389039	558948586	/nfs/dbraw/zinc/94/85/86/558948586.db2.gz	KCEQKQMJBKZOIP-DOMZBBRYSA-N	-1	1	411.462	2.222	40	0		HEABMM
Cc1cc([N-]S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)ccc1N1CCCC1=O	ZINC000223672378	568555717	/nfs/dbraw/zinc/55/57/17/568555717.db2.gz	UYUKNRAHIVMFPF-UHFFFAOYSA-N	-1	1	408.501	2.326	40	0		HEABMM
CO[C@H]1c2c([O-])c(C(=O)N3CCN(C)CC3)ccc2O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@@]21O	ZINC000257203255	568777214	/nfs/dbraw/zinc/77/72/14/568777214.db2.gz	APFYYUSAVXSBHF-MIULDMEKSA-N	-1	1	416.518	2.025	40	0		HEABMM
CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC)cc2)cc1	ZINC000408592947	557506533	/nfs/dbraw/zinc/50/65/33/557506533.db2.gz	LAZJYANIKMKBAY-ZDUSSCGKSA-N	-1	1	406.460	2.177	40	0		HEABMM
COc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)c1	ZINC000022610179	558501694	/nfs/dbraw/zinc/50/16/94/558501694.db2.gz	WHOQGWYANJWOJD-HNNXBMFYSA-N	-1	1	411.462	2.079	40	0		HEABMM
Cc1cnccc1C(=O)N1CCc2nc([C@H]3CCCN3C(=O)C3CCC3)[n-]c(=O)c2C1	ZINC000019239447	558858102	/nfs/dbraw/zinc/85/81/02/558858102.db2.gz	FYVCRQWNQWCTIQ-LJQANCHMSA-N	-1	1	421.501	2.135	40	0		HEABMM
C[C@@H]1CCCN(c2nc3c(c(=O)[n-]2)CN(C(=O)CCc2nc4ccccc4[nH]2)CC3)C1	ZINC000019660658	558951714	/nfs/dbraw/zinc/95/17/14/558951714.db2.gz	NHLHVIBUSRRREA-OAHLLOKOSA-N	-1	1	420.517	2.400	40	0		HEABMM
COc1cccc([C@H]2C[C@H](O)C[C@@H](c3cccc(OC)c3)C23C(=O)[N-]C(=O)NC3=O)c1	ZINC000248255411	559163053	/nfs/dbraw/zinc/16/30/53/559163053.db2.gz	RUDVMWLZLIKDKD-IDHPPYADSA-N	-1	1	424.453	2.078	40	0		HEABMM
Cc1cc([O-])c2c(C)c(CC(=O)N3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)c(=O)oc2c1	ZINC000213458229	568456747	/nfs/dbraw/zinc/45/67/47/568456747.db2.gz	FFRHJQOTBHWMEG-JKSUJKDBSA-N	-1	1	420.465	2.466	40	0		HEABMM
COC(=O)c1ccc(N2CCOCC2)c(S(=O)(=O)[N-]c2ccc(OC)cc2)c1	ZINC000223419890	568548442	/nfs/dbraw/zinc/54/84/42/568548442.db2.gz	PISVIDMJGWJIEW-UHFFFAOYSA-N	-1	1	406.460	2.119	40	0		HEABMM
CCOC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)c1	ZINC000223783603	568559013	/nfs/dbraw/zinc/55/90/13/568559013.db2.gz	JSYFSDDUJMVLTO-UHFFFAOYSA-N	-1	1	406.460	2.341	40	0		HEABMM
O=C([N-][C@@H]1CS(=O)(=O)C[C@H]1NCc1cccc(Cl)c1)C(Cl)(Cl)Cl	ZINC000575420702	569026020	/nfs/dbraw/zinc/02/60/20/569026020.db2.gz	JHLNUBKQIQZOHT-GHMZBOCLSA-N	-1	1	420.145	2.082	40	0		HEABMM
C=C1N=C(SCC(=O)[O-])N[C@@H](c2cc(OC)c(OC)c(OC)c2)C1C(=O)OCC	ZINC000033634281	569350809	/nfs/dbraw/zinc/35/08/09/569350809.db2.gz	HQDCCWXRCFTMMF-INIZCTEOSA-N	-1	1	424.475	2.368	40	0		HEABMM
CC[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)NCc1ccccc1)CC(=O)N2	ZINC000139112896	569354481	/nfs/dbraw/zinc/35/44/81/569354481.db2.gz	DYLXPZXGCQQQHJ-HZPDHXFCSA-N	-1	1	409.490	2.281	40	0		HEABMM
O=c1[nH]c2ccc(S(=O)(=O)[N-]c3ccc(Oc4cncnc4)cc3)cc2c(=O)[nH]1	ZINC000253537694	569383025	/nfs/dbraw/zinc/38/30/25/569383025.db2.gz	KJYXYJGLMJYURU-UHFFFAOYSA-N	-1	1	411.399	2.424	40	0		HEABMM
Cc1cc(C)nc([N-]c2nccnc2[C@@H]2CCCN2C(=O)/C=C/c2cnn(C)c2)n1	ZINC000585290834	571306425	/nfs/dbraw/zinc/30/64/25/571306425.db2.gz	GDKIFJPEFKSOHM-LXXRFIIISA-N	-1	1	404.478	2.737	40	0		HEABMM
CC[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)NCc1ccccc1)CC(=O)N2	ZINC000040390526	523181764	/nfs/dbraw/zinc/18/17/64/523181764.db2.gz	DYLXPZXGCQQQHJ-CVEARBPZSA-N	-1	1	409.490	2.281	40	0		HEABMM
COc1ccc(Nc2nc3c(c(=O)[n-]2)[C@@H](C(=O)NC2CCCCC2)CC(=O)N3)cc1	ZINC000040399977	524719420	/nfs/dbraw/zinc/71/94/20/524719420.db2.gz	YRNSZTZAKMFUTP-HNNXBMFYSA-N	-1	1	411.462	2.397	40	0		HEABMM
O=C(NCc1ccccc1)[C@H]1CC(=O)Nc2nc(Nc3ccc(F)cc3)[n-]c(=O)c21	ZINC000040399679	526735750	/nfs/dbraw/zinc/73/57/50/526735750.db2.gz	IZSMTMUBQHSWBG-HNNXBMFYSA-N	-1	1	407.405	2.395	40	0		HEABMM
O=C(NCCN1CCOCC1)c1cc([N-]S(=O)(=O)c2ccccc2)ccc1Cl	ZINC000030866321	558742754	/nfs/dbraw/zinc/74/27/54/558742754.db2.gz	WFPGQRPSXGDARQ-UHFFFAOYSA-N	-1	1	423.922	2.203	40	0		HEABMM
O=C(N[C@H](Cc1cc(=O)[n-]c(-c2ccccn2)n1)c1ccc(F)cc1)c1cnccn1	ZINC000019402942	558883993	/nfs/dbraw/zinc/88/39/93/558883993.db2.gz	GVHFWQBILZTOOT-GOSISDBHSA-N	-1	1	416.416	2.475	40	0		HEABMM
Cc1ccc2nc(C[C@H]3CN(C(=O)N4CCOCC4)CC[C@H]3CC(=O)[O-])[nH]c2c1	ZINC000514288663	560034303	/nfs/dbraw/zinc/03/43/03/560034303.db2.gz	JZQGGAIVVBDKAK-HOTGVXAUSA-N	-1	1	400.479	2.279	40	0	biogenic,in-vitro	HEABMM
COc1cccc([C@@H]2CC(O)C[C@@H](c3cccc(OC)c3)C23C(=O)[N-]C(=O)NC3=O)c1	ZINC000001088730	560555971	/nfs/dbraw/zinc/55/59/71/560555971.db2.gz	RUDVMWLZLIKDKD-OALUTQOASA-N	-1	1	424.453	2.078	40	0		HEABMM
Cc1ccc(C)c(S(=O)(=O)[N-]c2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)c1	ZINC000017637004	569316015	/nfs/dbraw/zinc/31/60/15/569316015.db2.gz	COLDHBHQFPFTGZ-QGZVFWFLSA-N	-1	1	422.528	2.021	40	0		HEABMM
CC[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)NCc1ccccc1)CC(=O)N2	ZINC000139112990	569354456	/nfs/dbraw/zinc/35/44/56/569354456.db2.gz	DYLXPZXGCQQQHJ-JKSUJKDBSA-N	-1	1	409.490	2.281	40	0		HEABMM
COc1ccc([C@H]2CC(O)C[C@H](c3ccc(OC)cc3)C23C(=O)[N-]C(=O)NC3=O)cc1	ZINC000012420607	291209052	/nfs/dbraw/zinc/20/90/52/291209052.db2.gz	YOKQGYFSXMBTIB-RTBURBONSA-N	-1	1	424.453	2.078	40	0		HEABMM
COc1cccc(O[C@H](C)C(=O)N2CCc3nc(-c4cnccn4)[n-]c(=O)c3C2)c1	ZINC000012219742	558355183	/nfs/dbraw/zinc/35/51/83/558355183.db2.gz	XQKPIVOWXXTLHX-CYBMUJFWSA-N	-1	1	407.430	2.000	40	0		HEABMM
COCc1nc(N2CCN(C(=O)c3ccco3)CC2)[n-]c(=O)c1CCc1ccccc1	ZINC000022448775	558489931	/nfs/dbraw/zinc/48/99/31/558489931.db2.gz	ZQBHUNXXJMZTFI-UHFFFAOYSA-N	-1	1	422.485	2.257	40	0		HEABMM
O=S(=O)(c1cccc(S(=O)(=O)c2cc(O)ccc2O)c1)c1cc(O)ccc1[O-]	ZINC000015768845	558752060	/nfs/dbraw/zinc/75/20/60/558752060.db2.gz	KYRYMBCZFFDTFC-UHFFFAOYSA-N	-1	1	422.436	2.175	40	0		HEABMM
CCc1nnc([N-]c2cccc([C@H]3CCCN3C(=O)CN3CCOCC3)n2)s1	ZINC000072375326	558963820	/nfs/dbraw/zinc/96/38/20/558963820.db2.gz	UOSUPQXLLMPAFC-OAHLLOKOSA-N	-1	1	402.524	2.235	40	0		HEABMM
COc1ccc2nc(C[C@H]3CN(C(=O)C4CCOCC4)CC[C@H]3CC(=O)[O-])[nH]c2c1	ZINC000514288584	560034565	/nfs/dbraw/zinc/03/45/65/560034565.db2.gz	ILNNBLNAKWMRRQ-HOTGVXAUSA-N	-1	1	415.490	2.480	40	0	biogenic,in-vitro	HEABMM
CC(C)CN1C(=O)CO[C@H](c2ccc([N-]S(=O)(=O)c3ccccc3)cc2)[C@H]1CO	ZINC000072321126	560077002	/nfs/dbraw/zinc/07/70/02/560077002.db2.gz	JDUBRGAHMAPKNV-TZIWHRDSSA-N	-1	1	418.515	2.404	40	0	biogenic,in-vitro	HEABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F	ZINC000223655769	568555125	/nfs/dbraw/zinc/55/51/25/568555125.db2.gz	QYVULKVZXYSCSJ-UHFFFAOYSA-N	-1	1	407.467	2.023	40	0		HEABMM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2cccc(C(=O)OCC)c2)ccc1OC	ZINC000223784868	568558962	/nfs/dbraw/zinc/55/89/62/568558962.db2.gz	OMIPGYVZSBYAED-UHFFFAOYSA-N	-1	1	406.460	2.422	40	0		HEABMM
COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc1	ZINC000040388809	524610233	/nfs/dbraw/zinc/61/02/33/524610233.db2.gz	GIBKOHGETGDDIY-DOMZBBRYSA-N	-1	1	411.462	2.079	40	0		HEABMM
COc1ccc(Nc2nc3c(c(=O)[n-]2)[C@H](C(=O)NC2CCCCC2)CC(=O)N3)cc1	ZINC000040399979	524720464	/nfs/dbraw/zinc/72/04/64/524720464.db2.gz	YRNSZTZAKMFUTP-OAHLLOKOSA-N	-1	1	411.462	2.397	40	0		HEABMM
COc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N(C)C)ccc2C)cc1OC	ZINC000007057032	557734047	/nfs/dbraw/zinc/73/40/47/557734047.db2.gz	HARYQRHXIVPTQN-UHFFFAOYSA-N	-1	1	414.505	2.063	40	0		HEABMM
COC(=O)C(=C([O-])C(=O)Nc1cccc(O)c1)c1nc2ccc(Cl)cc2[nH]c1=O	ZINC000008653483	557798844	/nfs/dbraw/zinc/79/88/44/557798844.db2.gz	PZESIQYXROYGRY-AWEZNQCLSA-N	-1	1	415.789	2.159	40	0		HEABMM
Cc1ccc(C)c([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C=O)CC3)ccc2C)c1	ZINC000010112077	557855359	/nfs/dbraw/zinc/85/53/59/557855359.db2.gz	WABMNEJBXRYKOX-UHFFFAOYSA-N	-1	1	415.515	2.327	40	0		HEABMM
CCOc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000022609935	558501316	/nfs/dbraw/zinc/50/13/16/558501316.db2.gz	HEKPDUFDBZEUIY-ZDUSSCGKSA-N	-1	1	411.462	2.223	40	0		HEABMM
COC(=O)c1cc(OC)c(OC)cc1NS(=O)(=O)c1ccc(F)c(C(=O)[O-])c1	ZINC000038230122	558811106	/nfs/dbraw/zinc/81/11/06/558811106.db2.gz	UFHLDWIHEXKTIQ-UHFFFAOYSA-N	-1	1	413.379	2.129	40	0		HEABMM
CCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)[C@H](C)N[C@@H](CCc1ccccc1)C(=O)[O-]	ZINC000048056572	558835091	/nfs/dbraw/zinc/83/50/91/558835091.db2.gz	JFUNAULGGHKPQZ-JBDAPHQKSA-N	-1	1	416.518	2.383	40	0		HEABMM
Cc1ccc(S(=O)(=O)[C@@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(N)C(=O)[O-])cc1	ZINC000218231214	568928392	/nfs/dbraw/zinc/92/83/92/568928392.db2.gz	RYCVXSMFKBBOER-INMHGKMJSA-N	-1	1	410.289	2.479	40	0		HEABMM
COc1ccc(S(=O)(=O)[N-]c2c(C)nc(N3CCOCC3)nc2C)c(C)c1C	ZINC000224304228	569056994	/nfs/dbraw/zinc/05/69/94/569056994.db2.gz	VISSNQTXLKGNEP-UHFFFAOYSA-N	-1	1	406.508	2.356	40	0		HEABMM
CCOCCCNC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(OC)c2)cc1	ZINC000408611374	557529441	/nfs/dbraw/zinc/52/94/41/557529441.db2.gz	WUFMMCIJIOOHPX-UHFFFAOYSA-N	-1	1	422.503	2.418	40	0		HEABMM
Cc1nnc([N-]c2cccc([C@@H]3CN(CC(=O)N4CCCCC4)CCO3)n2)s1	ZINC000257280830	568798695	/nfs/dbraw/zinc/79/86/95/568798695.db2.gz	OMOWLWYSKRJRFE-INIZCTEOSA-N	-1	1	402.524	2.371	40	0		HEABMM
Cc1ccc(S(=O)(=O)[C@H]2[C@H](c3ccc(Br)cc3)[C@@]2(N)C(=O)[O-])cc1	ZINC000218231421	568928387	/nfs/dbraw/zinc/92/83/87/568928387.db2.gz	RYCVXSMFKBBOER-ZOBUZTSGSA-N	-1	1	410.289	2.479	40	0		HEABMM
Cc1ccc(S(=O)(=O)[C@H]2[C@@H](c3ccc(Br)cc3)[C@@]2(N)C(=O)[O-])cc1	ZINC000218231285	568928487	/nfs/dbraw/zinc/92/84/87/568928487.db2.gz	RYCVXSMFKBBOER-VYDXJSESSA-N	-1	1	410.289	2.479	40	0		HEABMM
COc1ccc(Nc2nc3c(c(=O)[n-]2)[C@H](C(=O)NCc2ccccc2)CC(=O)N3)cc1	ZINC000040399873	524720546	/nfs/dbraw/zinc/72/05/46/524720546.db2.gz	JOEDPELPFQSIAM-MRXNPFEDSA-N	-1	1	419.441	2.264	40	0		HEABMM
O=C(COc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(Cl)c2)cc1)NCCO	ZINC000408526842	557288325	/nfs/dbraw/zinc/28/83/25/557288325.db2.gz	CPYUCFFFAOLEMA-UHFFFAOYSA-N	-1	1	419.286	2.282	40	0		HEABMM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(C(=O)OCC)cc2)ccc1OC	ZINC000010008876	557853367	/nfs/dbraw/zinc/85/33/67/557853367.db2.gz	QWROLYOTOZYGAX-UHFFFAOYSA-N	-1	1	406.460	2.422	40	0		HEABMM
COCC(=O)N1CCc2nc([C@H]3CCCCN3C(=O)c3ccc(C)cc3)[n-]c(=O)c2C1	ZINC000019135448	558846144	/nfs/dbraw/zinc/84/61/44/558846144.db2.gz	AVKINYUSNBCIEA-LJQANCHMSA-N	-1	1	424.501	2.389	40	0		HEABMM
CN1C(=O)N/C(=C\c2cc(Br)cc(I)c2[O-])C1=O	ZINC000409195966	560690358	/nfs/dbraw/zinc/69/03/58/560690358.db2.gz	XQLDENPGAYCDGJ-BAQGIRSFSA-N	-1	1	423.004	2.282	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCC(C(N)=O)CC3)cc2)cc1	ZINC000409412104	560721744	/nfs/dbraw/zinc/72/17/44/560721744.db2.gz	RGQWVQYIKRUKIV-UHFFFAOYSA-N	-1	1	401.488	2.133	40	0		HEABMM
CNC(=O)COc1ccc(S(=O)(=O)[N-]c2cc(-c3ccccc3C)n[nH]2)cc1	ZINC000223281515	568543947	/nfs/dbraw/zinc/54/39/47/568543947.db2.gz	ZHCDRQSUPYBRFX-UHFFFAOYSA-N	-1	1	400.460	2.311	40	0		HEABMM
COc1cccc(-c2noc(C[N-]S(=O)(=O)c3ccc(OC)c(OC)c3)n2)c1	ZINC000223763535	568558376	/nfs/dbraw/zinc/55/83/76/568558376.db2.gz	FWJVGBVCOMFNBZ-UHFFFAOYSA-N	-1	1	405.432	2.241	40	0		HEABMM
Cc1cc(C)nc([N-]c2nccnc2[C@H]2CCCN2C(=O)/C=C/c2ccnn2C)n1	ZINC000585293116	571306419	/nfs/dbraw/zinc/30/64/19/571306419.db2.gz	XGCLGQAQXPORDF-DKRLNXSXSA-N	-1	1	404.478	2.737	40	0		HEABMM
CC[C@@H](Oc1cccc(OC)c1)C(=O)N1CCc2nc(-c3cnccn3)[n-]c(=O)c2C1	ZINC000012241667	558360628	/nfs/dbraw/zinc/36/06/28/558360628.db2.gz	DUQYJPGEMZTBGY-LJQANCHMSA-N	-1	1	421.457	2.390	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)NCCN3CCOCC3)c2C)cc1	ZINC000022874370	558518452	/nfs/dbraw/zinc/51/84/52/558518452.db2.gz	JBOIZFHIYFOZAA-UHFFFAOYSA-N	-1	1	417.531	2.166	40	0		HEABMM
Cc1cnccc1C(=O)N1CCc2nc([C@@H]3CCCN3C(=O)C3CCC3)[n-]c(=O)c2C1	ZINC000019239445	558858130	/nfs/dbraw/zinc/85/81/30/558858130.db2.gz	FYVCRQWNQWCTIQ-IBGZPJMESA-N	-1	1	421.501	2.135	40	0		HEABMM
C[C@@H]1CN(c2nc3c(c(=O)[n-]2)CCN(Cc2coc4ccccc4c2=O)C3)C[C@@H](C)O1	ZINC000072335580	558936656	/nfs/dbraw/zinc/93/66/56/558936656.db2.gz	QWDKNMLYYNCKCZ-HUUCEWRRSA-N	-1	1	422.485	2.048	40	0		HEABMM
CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)cc1	ZINC000040388795	558945848	/nfs/dbraw/zinc/94/58/48/558945848.db2.gz	JXCGBPKYSFDESV-LRDDRELGSA-N	-1	1	423.473	2.273	40	0		HEABMM
Cc1nc2c(C)cccn2c1C(=O)N1CCc2nc(N3CCC[C@@H](C)C3)[n-]c(=O)c2C1	ZINC000019660893	558951936	/nfs/dbraw/zinc/95/19/36/558951936.db2.gz	CDILHBUGVTWGJZ-CQSZACIVSA-N	-1	1	420.517	2.469	40	0		HEABMM
CNS(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cc(C(=O)[O-])ccc2Cl)c1	ZINC000226860647	559274129	/nfs/dbraw/zinc/27/41/29/559274129.db2.gz	HMPTXBKSGIHUOY-UHFFFAOYSA-N	-1	1	418.880	2.056	40	0		HEABMM
CS(=O)(=O)[N-]c1cc(-c2noc([C@@H]3CCCN3Cc3ccccc3F)n2)ccn1	ZINC000035425561	560081002	/nfs/dbraw/zinc/08/10/02/560081002.db2.gz	WKUVJVSWUVPJEF-INIZCTEOSA-N	-1	1	417.466	2.979	40	0	biogenic,in-vitro	HEABMM
Cn1cc([C@@H](C(=O)[O-])[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2cc(C(=O)[O-])ccc21	ZINC000217545359	568472689	/nfs/dbraw/zinc/47/26/89/568472689.db2.gz	ZEBJXHVQVIIQRF-CGSMKXTHSA-N	-1	1	421.453	2.283	40	0		HEABMM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(OC)c(F)c3)n2)c(OC)c1	ZINC000223774423	568558753	/nfs/dbraw/zinc/55/87/53/568558753.db2.gz	AAUNSGMZNDOOOL-UHFFFAOYSA-N	-1	1	423.422	2.380	40	0		HEABMM
COc1cccc(-c2noc(C[N-]S(=O)(=O)c3cc(OC)ccc3OC)n2)c1	ZINC000223779456	568558866	/nfs/dbraw/zinc/55/88/66/568558866.db2.gz	BWNRDBSTHGVBNF-UHFFFAOYSA-N	-1	1	405.432	2.241	40	0		HEABMM
O=C([N-][C@@H]1CS(=O)(=O)C[C@@H]1NCc1cccc(Cl)c1)C(Cl)(Cl)Cl	ZINC000575420705	569026074	/nfs/dbraw/zinc/02/60/74/569026074.db2.gz	JHLNUBKQIQZOHT-WDEREUQCSA-N	-1	1	420.145	2.082	40	0		HEABMM
CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)cc1	ZINC000139077341	569354381	/nfs/dbraw/zinc/35/43/81/569354381.db2.gz	JXCGBPKYSFDESV-BLLLJJGKSA-N	-1	1	423.473	2.273	40	0		HEABMM
Cn1nc(-c2ccco2)cc1[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)CCCC(=O)[O-]	ZINC000008635394	291211385	/nfs/dbraw/zinc/21/13/85/291211385.db2.gz	VBMYKQHBBFCNQU-XHSDSOJGSA-N	-1	1	400.479	2.229	40	0	biogenic,in-vitro	HEABMM
COc1ccc(-n2c([O-])c(Cc3cc(OC)c(OC)c(OC)c3)c(=O)[nH]c2=O)cc1	ZINC000004602947	132280081	/nfs/dbraw/zinc/28/00/81/132280081.db2.gz	KDQGHJZBGQPPOD-OAHLLOKOSA-N	-1	1	414.414	2.163	40	0		HEABMM
CC[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)NCCc1ccccc1)CC(=O)N2	ZINC000040390532	523032376	/nfs/dbraw/zinc/03/23/76/523032376.db2.gz	BHGPABDNTNVCEV-IRXDYDNUSA-N	-1	1	423.517	2.324	40	0		HEABMM
COc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCC[C@@H]3C)[n-]c(=O)c21	ZINC000040390319	524623272	/nfs/dbraw/zinc/62/32/72/524623272.db2.gz	VHSPQNJRNIOPLK-STQMWFEESA-N	-1	1	411.462	2.222	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(C=O)CC3)c(Cl)c2)cc1	ZINC000020491474	525597926	/nfs/dbraw/zinc/59/79/26/525597926.db2.gz	XCURMSMUEFKKDE-UHFFFAOYSA-N	-1	1	421.906	2.363	40	0		HEABMM
COc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)c1	ZINC000040389064	526199836	/nfs/dbraw/zinc/19/98/36/526199836.db2.gz	TZOJPZUYANWWFG-WFASDCNBSA-N	-1	1	411.462	2.222	40	0		HEABMM
Nc1nc(N2CCOCC2)[n-]c(=O)c1C(=S)Nc1ccc(Cl)c(Cl)c1	ZINC000040385530	527556027	/nfs/dbraw/zinc/55/60/27/527556027.db2.gz	QRMBBIAKYIAJIE-UHFFFAOYSA-N	-1	1	400.291	2.283	40	0		HEABMM
COC[C@@H](C)NC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(OC)c2)cc1	ZINC000408605634	557517885	/nfs/dbraw/zinc/51/78/85/557517885.db2.gz	NEKIAPVQASXIDT-CQSZACIVSA-N	-1	1	408.476	2.026	40	0		HEABMM
COC(=O)C(=C([O-])C(=O)Nc1cccc(O)c1)c1nc2ccc(Cl)cc2[nH]c1=O	ZINC000008653484	557798861	/nfs/dbraw/zinc/79/88/61/557798861.db2.gz	PZESIQYXROYGRY-CQSZACIVSA-N	-1	1	415.789	2.159	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2cc(C(=O)NCCN3CCOCC3)ccc2C)cc1	ZINC000022913450	558520583	/nfs/dbraw/zinc/52/05/83/558520583.db2.gz	IOJOAQVMKAJHMY-UHFFFAOYSA-N	-1	1	417.531	2.166	40	0		HEABMM
COc1ccccc1[C@@H](NC(=O)Cc1c(C)nc2[n-]cnn2c1=O)c1ccccc1	ZINC000019577155	558933178	/nfs/dbraw/zinc/93/31/78/558933178.db2.gz	PVDGVCIWALMRIF-FQEVSTJZSA-N	-1	1	403.442	2.183	40	0		HEABMM
COCCOc1ccc(C(=O)N2CC[C@@H](c3cc(=O)[n-]c(-c4ccccn4)n3)C2)cc1	ZINC000019593641	558944615	/nfs/dbraw/zinc/94/46/15/558944615.db2.gz	FCPKZBAKHORBHK-QGZVFWFLSA-N	-1	1	420.469	2.487	40	0		HEABMM
COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)cc1	ZINC000040388811	558947282	/nfs/dbraw/zinc/94/72/82/558947282.db2.gz	GIBKOHGETGDDIY-WFASDCNBSA-N	-1	1	411.462	2.079	40	0		HEABMM
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C=O)CC3)ccc2C)c(C)c1	ZINC000010112083	560763915	/nfs/dbraw/zinc/76/39/15/560763915.db2.gz	SZZJOTAJAFWXOE-UHFFFAOYSA-N	-1	1	415.515	2.327	40	0		HEABMM
COc1ccccc1[C@@H]1CC(=O)c2c[nH]c3nn(-c4nc(C)cc(=O)[n-]4)c(=O)c-3c2C1	ZINC000013639694	560826193	/nfs/dbraw/zinc/82/61/93/560826193.db2.gz	UGKBPEQVNWDNGO-LBPRGKRZSA-N	-1	1	417.425	2.439	40	0		HEABMM
COc1ccccc1[C@H]1CC(=O)c2c[nH]c3nn(-c4nc(C)cc(=O)[n-]4)c(=O)c-3c2C1	ZINC000013639696	560826214	/nfs/dbraw/zinc/82/62/14/560826214.db2.gz	UGKBPEQVNWDNGO-GFCCVEGCSA-N	-1	1	417.425	2.439	40	0		HEABMM
COC(=O)c1ccc(N2CCN(C)CC2)c(S(=O)(=O)[N-]c2ccc(OC)cc2)c1	ZINC000223419979	568548393	/nfs/dbraw/zinc/54/83/93/568548393.db2.gz	UOKJXEGKXPUGPE-UHFFFAOYSA-N	-1	1	419.503	2.034	40	0		HEABMM
COCCCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	ZINC000223988331	568565457	/nfs/dbraw/zinc/56/54/57/568565457.db2.gz	XMGPJPYEKQALJR-UHFFFAOYSA-N	-1	1	408.476	2.271	40	0		HEABMM
COc1ccc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1OS(=O)(=O)c1ccccc1	ZINC000027489581	568570626	/nfs/dbraw/zinc/57/06/26/568570626.db2.gz	ONUNDONOAXLTID-UHFFFAOYSA-N	-1	1	418.452	2.218	40	0		HEABMM
COc1ccc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1OS(=O)(=O)c1ccccc1	ZINC000027489581	568570628	/nfs/dbraw/zinc/57/06/28/568570628.db2.gz	ONUNDONOAXLTID-UHFFFAOYSA-N	-1	1	418.452	2.218	40	0		HEABMM
COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OS(=O)(=O)c1ccccc1	ZINC000027489581	568570629	/nfs/dbraw/zinc/57/06/29/568570629.db2.gz	ONUNDONOAXLTID-UHFFFAOYSA-N	-1	1	418.452	2.218	40	0		HEABMM
Cc1cc(C)nc([N-]c2nccnc2[C@H]2CCCN2C(=O)/C=C/c2cnn(C)c2)n1	ZINC000585290828	571306377	/nfs/dbraw/zinc/30/63/77/571306377.db2.gz	GDKIFJPEFKSOHM-DKRLNXSXSA-N	-1	1	404.478	2.737	40	0		HEABMM
CC(C)(CC(=O)[O-])CC(=O)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccncc2)no1	ZINC000015675902	291203435	/nfs/dbraw/zinc/20/34/35/291203435.db2.gz	BOQIHBGLAJGBMU-HNNXBMFYSA-N	-1	1	410.434	2.372	40	0	biogenic,in-vitro	HEABMM
COC[C@H](C)NC(=O)COc1ccc(S(=O)(=O)[N-]c2cccc(OC)c2)cc1	ZINC000408605631	557517869	/nfs/dbraw/zinc/51/78/69/557517869.db2.gz	NEKIAPVQASXIDT-AWEZNQCLSA-N	-1	1	408.476	2.026	40	0		HEABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(NC(C)=O)c(C)c2)cc(C(=O)OC)c1	ZINC000408606079	557518131	/nfs/dbraw/zinc/51/81/31/557518131.db2.gz	LLKLURZRBNNAAL-UHFFFAOYSA-N	-1	1	420.443	2.327	40	0		HEABMM
COc1cccc([N-]S(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)c1	ZINC000408602826	557523449	/nfs/dbraw/zinc/52/34/49/557523449.db2.gz	JFNIHXLPQXPDRB-OAHLLOKOSA-N	-1	1	420.487	2.122	40	0		HEABMM
O=c1[n-]c(Cn2nnc(-c3ccccc3)n2)nc2c1nnn2Cc1ccccc1Cl	ZINC000035311671	557687643	/nfs/dbraw/zinc/68/76/43/557687643.db2.gz	MIBMSFDKSKDIPO-UHFFFAOYSA-N	-1	1	419.836	2.330	40	0		HEABMM
COC(=O)c1ccc(Cl)c(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)NC3=O)c2C)c1	ZINC000006545732	557707204	/nfs/dbraw/zinc/70/72/04/557707204.db2.gz	USJGMZUCTVOWPW-UHFFFAOYSA-N	-1	1	401.806	2.284	40	0		HEABMM
COC(=O)c1ccc(Cl)c(-n2c(C)cc(/C=C3/C(=O)[N-]C(=O)NC3=O)c2C)c1	ZINC000006545732	557707207	/nfs/dbraw/zinc/70/72/07/557707207.db2.gz	USJGMZUCTVOWPW-UHFFFAOYSA-N	-1	1	401.806	2.284	40	0		HEABMM
COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)cc1	ZINC000010008984	557853243	/nfs/dbraw/zinc/85/32/43/557853243.db2.gz	CWGDVTILXPCYGN-UHFFFAOYSA-N	-1	1	406.460	2.421	40	0		HEABMM
COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc1	ZINC000022610134	558501551	/nfs/dbraw/zinc/50/15/51/558501551.db2.gz	HEZJLYMLPBEIHX-HNNXBMFYSA-N	-1	1	411.462	2.079	40	0		HEABMM
COc1cccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)c1	ZINC000022610176	558501590	/nfs/dbraw/zinc/50/15/90/558501590.db2.gz	WHOQGWYANJWOJD-OAHLLOKOSA-N	-1	1	411.462	2.079	40	0		HEABMM
O=C(CCN1C(=O)c2ccccc2C1=O)c1cnc(N2C(=O)c3ccccc3C2=O)[n-]1	ZINC000013212533	558525980	/nfs/dbraw/zinc/52/59/80/558525980.db2.gz	YIZFRFWOMBSUSI-UHFFFAOYSA-N	-1	1	414.377	2.079	40	0		HEABMM
O=C(CCN1C(=O)c2ccccc2C1=O)c1c[n-]c(N2C(=O)c3ccccc3C2=O)n1	ZINC000013212533	558525984	/nfs/dbraw/zinc/52/59/84/558525984.db2.gz	YIZFRFWOMBSUSI-UHFFFAOYSA-N	-1	1	414.377	2.079	40	0		HEABMM
CCN1C(=O)/C(=C2/NC(=O)[N-]C2=O)c2cc(Br)cc(Br)c21	ZINC000013915122	558832682	/nfs/dbraw/zinc/83/26/82/558832682.db2.gz	QIINVBJHZQFKAP-CMDGGOBGSA-N	-1	1	415.041	2.129	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(=O)N3CCN(C=O)CC3)c2)cc1	ZINC000216235863	568463754	/nfs/dbraw/zinc/46/37/54/568463754.db2.gz	CYGIRCMBHOOCIP-UHFFFAOYSA-N	-1	1	421.906	2.363	40	0		HEABMM
Cn1cc([C@H](C(=O)[O-])[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2cc(C(=O)[O-])ccc21	ZINC000217545274	568472644	/nfs/dbraw/zinc/47/26/44/568472644.db2.gz	ZEBJXHVQVIIQRF-VWVPQACVSA-N	-1	1	421.453	2.283	40	0		HEABMM
COC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N(C)C)c(C)c2)cc1	ZINC000223247162	568542562	/nfs/dbraw/zinc/54/25/62/568542562.db2.gz	KIJAULGANNLLMO-UHFFFAOYSA-N	-1	1	406.460	2.049	40	0		HEABMM
CCCCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OCC(N)=O)cc2)cc1	ZINC000223299866	568544473	/nfs/dbraw/zinc/54/44/73/568544473.db2.gz	NCYLOFJABDQODG-UHFFFAOYSA-N	-1	1	406.460	2.308	40	0		HEABMM
CCOC(=O)c1cccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)c1C	ZINC000223783528	568558987	/nfs/dbraw/zinc/55/89/87/568558987.db2.gz	QYZLRSQHUWGPJY-UHFFFAOYSA-N	-1	1	406.460	2.341	40	0		HEABMM
CN(C)C(=O)c1ccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)cc1	ZINC000225820535	568677432	/nfs/dbraw/zinc/67/74/32/568677432.db2.gz	BGUWFDJXYRDNGD-UHFFFAOYSA-N	-1	1	413.499	2.488	40	0		HEABMM
COc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC[C@H](C)C3)[n-]c(=O)c21	ZINC000139082366	569354319	/nfs/dbraw/zinc/35/43/19/569354319.db2.gz	YJBZJDFIHHFIGG-QWHCGFSZSA-N	-1	1	411.462	2.079	40	0		HEABMM
COc1cccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@H]4C)[n-]c(=O)c32)c1	ZINC000139090687	569354393	/nfs/dbraw/zinc/35/43/93/569354393.db2.gz	TZOJPZUYANWWFG-IUODEOHRSA-N	-1	1	411.462	2.222	40	0		HEABMM
Cc1cc(C)nc([N-]c2nccnc2[C@H]2CCCN(C(=O)C=Cc3c[nH]cn3)C2)n1	ZINC000585290502	571306383	/nfs/dbraw/zinc/30/63/83/571306383.db2.gz	BSSAINMJZBAAQX-JFDDCEBESA-N	-1	1	404.478	2.770	40	0		HEABMM
C[C@H]([NH2+][C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)[O-]	ZINC000003798525	557498819	/nfs/dbraw/zinc/49/88/19/557498819.db2.gz	APWZQGVRPRWXQK-NOLJZWGESA-N	-1	1	421.519	2.396	40	0	in-man	HEABMM
CCOc1ccc(O[C@H](C)C(=O)N2CCc3c(nc(-c4cnccn4)[n-]c3=O)C2)cc1	ZINC000012258267	558363186	/nfs/dbraw/zinc/36/31/86/558363186.db2.gz	TVYRJFKJNGNFRA-CQSZACIVSA-N	-1	1	421.457	2.390	40	0		HEABMM
COc1ccccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(C)CC3)[n-]c(=O)c21	ZINC000022610266	558501742	/nfs/dbraw/zinc/50/17/42/558501742.db2.gz	PTSREBUHLPIHRU-ZDUSSCGKSA-N	-1	1	411.462	2.079	40	0		HEABMM
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C=O)CC3)ccc2C)cc1	ZINC000013675456	558564205	/nfs/dbraw/zinc/56/42/05/558564205.db2.gz	XOECRGBGPDREGH-UHFFFAOYSA-N	-1	1	401.488	2.018	40	0		HEABMM
NC(=O)C1CCN(C(=O)c2ccc([N-]S(=O)(=O)c3ccccc3)cc2Cl)CC1	ZINC000030757798	558737548	/nfs/dbraw/zinc/73/75/48/558737548.db2.gz	BAYYPXQMHPKJRX-UHFFFAOYSA-N	-1	1	421.906	2.478	40	0		HEABMM
O=C(c1cccnc1)N1CCc2nc([C@@H]3CCCCN3C(=O)C3CCC3)[n-]c(=O)c2C1	ZINC000019337705	558870582	/nfs/dbraw/zinc/87/05/82/558870582.db2.gz	ISRYXYWTBNIVEG-IBGZPJMESA-N	-1	1	421.501	2.217	40	0		HEABMM
CCCC(=O)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1cccs1)CC2	ZINC000019501346	558899209	/nfs/dbraw/zinc/89/92/09/558899209.db2.gz	MBHGKQNLBLHMDW-OAHLLOKOSA-N	-1	1	400.504	2.494	40	0		HEABMM
CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc1	ZINC000139077226	559288361	/nfs/dbraw/zinc/28/83/61/559288361.db2.gz	JXCGBPKYSFDESV-MLGOLLRUSA-N	-1	1	423.473	2.273	40	0		HEABMM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc3c(c2)sc(=O)n3C)ccc1OC	ZINC000225045858	568610828	/nfs/dbraw/zinc/61/08/28/568610828.db2.gz	NXUHPXDDJHVQBJ-UHFFFAOYSA-N	-1	1	421.500	2.159	40	0		HEABMM
Cn1c2ccc([N-]S(=O)(=O)c3ccc4c(c3)sc(=O)n4C)cc2sc1=O	ZINC000225073317	568612753	/nfs/dbraw/zinc/61/27/53/568612753.db2.gz	FFVNCIRSTXKSBV-UHFFFAOYSA-N	-1	1	407.498	2.314	40	0		HEABMM
CCn1c2ccc([N-]S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)cc2sc1=O	ZINC000225122285	568615782	/nfs/dbraw/zinc/61/57/82/568615782.db2.gz	TTXVEVMCUNQJPV-UHFFFAOYSA-N	-1	1	412.514	2.287	40	0		HEABMM
COc1ccccc1Nc1nc2c(c(=O)[n-]1)[C@@H](C(=O)NC1CCCCC1)CC(=O)N2	ZINC000040400172	524650110	/nfs/dbraw/zinc/65/01/10/524650110.db2.gz	BVPUBNNFVXTROB-ZDUSSCGKSA-N	-1	1	411.462	2.397	40	0		HEABMM
CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(O[C@H](C)C(=O)NC)cc2)cc1	ZINC000408592946	557506542	/nfs/dbraw/zinc/50/65/42/557506542.db2.gz	LAZJYANIKMKBAY-CYBMUJFWSA-N	-1	1	406.460	2.177	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCN(C=O)CC3)cc2C)cc1	ZINC000010113049	557855856	/nfs/dbraw/zinc/85/58/56/557855856.db2.gz	UFTNGTMWOUQOAO-UHFFFAOYSA-N	-1	1	401.488	2.018	40	0		HEABMM
COc1ccc(S(=O)(=O)[N-]c2cccc(-c3nncn3C)c2)cc1NC(C)=O	ZINC000019022210	558838035	/nfs/dbraw/zinc/83/80/35/558838035.db2.gz	GPYDNRQTOZXGQQ-UHFFFAOYSA-N	-1	1	401.448	2.250	40	0		HEABMM
COCC(=O)N1CCc2nc([C@@H]3CCCCN3C(=O)c3ccc(C)cc3)[n-]c(=O)c2C1	ZINC000019135444	558846071	/nfs/dbraw/zinc/84/60/71/558846071.db2.gz	AVKINYUSNBCIEA-IBGZPJMESA-N	-1	1	424.501	2.389	40	0		HEABMM
CC[C@@H](C)C(=O)N1CCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1ccncc1C)CC2	ZINC000019499860	558898136	/nfs/dbraw/zinc/89/81/36/558898136.db2.gz	GFFIEXGKBWJXHP-AUUYWEPGSA-N	-1	1	423.517	2.381	40	0		HEABMM
Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12	ZINC000213454374	568456755	/nfs/dbraw/zinc/45/67/55/568456755.db2.gz	HUOQWTCIUGCGIA-LSDHHAIUSA-N	-1	1	406.438	2.157	40	0		HEABMM
O=C([O-])Cn1cc([C@@H](C(=O)[O-])[N@H+]2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c2ccccc21	ZINC000217542383	568472612	/nfs/dbraw/zinc/47/26/12/568472612.db2.gz	BSWHODCVYKHVQU-GTQRCTGISA-N	-1	1	421.453	2.133	40	0		HEABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N(C)C)cc2)cc1N1CCCC1=O	ZINC000223790697	568559270	/nfs/dbraw/zinc/55/92/70/568559270.db2.gz	HYELPPHSGSAXRX-UHFFFAOYSA-N	-1	1	417.487	2.325	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)c2)cc1C	ZINC000575421466	569025858	/nfs/dbraw/zinc/02/58/58/569025858.db2.gz	JJLUOXUAOIOMSS-QGZVFWFLSA-N	-1	1	422.528	2.021	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2cccc(C(=O)N[C@H]3CCS(=O)(=O)C3)c2)cc1C	ZINC000575421465	569025869	/nfs/dbraw/zinc/02/58/69/569025869.db2.gz	JJLUOXUAOIOMSS-KRWDZBQOSA-N	-1	1	422.528	2.021	40	0		HEABMM
CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cn(-c2ccc(C)cc2)nc1C(=O)[O-]	ZINC000071195281	571304299	/nfs/dbraw/zinc/30/42/99/571304299.db2.gz	NRQMUEKABZWLHD-HNNXBMFYSA-N	-1	1	400.460	2.235	40	0		HEABMM
Cc1ccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C=O)CC3)ccc2C)cc1C	ZINC000010112076	557855379	/nfs/dbraw/zinc/85/53/79/557855379.db2.gz	UUWLBWIMAYOOLR-UHFFFAOYSA-N	-1	1	415.515	2.327	40	0		HEABMM
O=C(Cc1ccccc1)N1CCCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CC1)CC2	ZINC000019370231	558878357	/nfs/dbraw/zinc/87/83/57/558878357.db2.gz	SSVFNWZLOWAMBL-FQEVSTJZSA-N	-1	1	420.513	2.361	40	0		HEABMM
COc1cccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)c1	ZINC000040388833	558947163	/nfs/dbraw/zinc/94/71/63/558947163.db2.gz	VOTLBBVNVMPCJL-WFASDCNBSA-N	-1	1	411.462	2.079	40	0		HEABMM
COc1ccc([C@H]2C[C@H](O)C[C@@H](c3ccc(OC)cc3)C23C(=O)[N-]C(=O)NC3=O)cc1	ZINC000248265017	559163158	/nfs/dbraw/zinc/16/31/58/559163158.db2.gz	YOKQGYFSXMBTIB-IDHPPYADSA-N	-1	1	424.453	2.078	40	0		HEABMM
COc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCC[C@@H]3C)[n-]c(=O)c21	ZINC000139102542	559288385	/nfs/dbraw/zinc/28/83/85/559288385.db2.gz	VHSPQNJRNIOPLK-QWHCGFSZSA-N	-1	1	411.462	2.222	40	0		HEABMM
COc1ccccc1-c1n[n-]c(=S)n1NCc1ccc(OCC(N)=O)c(OC)c1	ZINC000008496578	560754911	/nfs/dbraw/zinc/75/49/11/560754911.db2.gz	QSAGAZUYQPKWAY-UHFFFAOYSA-N	-1	1	415.475	2.233	40	0		HEABMM
CNS(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(OC)c(Cl)c2)c1	ZINC000222980473	568532981	/nfs/dbraw/zinc/53/29/81/568532981.db2.gz	MGDUZDUPDXGCOA-UHFFFAOYSA-N	-1	1	404.897	2.366	40	0		HEABMM
CCOC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N(C)C)c(C)c2)cc1	ZINC000223247236	568542598	/nfs/dbraw/zinc/54/25/98/568542598.db2.gz	XJDBSEDXYRYVIA-UHFFFAOYSA-N	-1	1	420.487	2.440	40	0		HEABMM
COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1	ZINC000225078814	568612878	/nfs/dbraw/zinc/61/28/78/568612878.db2.gz	JYCNBXZXUMUJFH-UHFFFAOYSA-N	-1	1	402.428	2.236	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)c(C)c1	ZINC000575424390	569026427	/nfs/dbraw/zinc/02/64/27/569026427.db2.gz	KWUKQEUCMQTQDM-QGZVFWFLSA-N	-1	1	422.528	2.021	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@@H]3CCS(=O)(=O)C3)cc2)cc1C	ZINC000017638289	569316985	/nfs/dbraw/zinc/31/69/85/569316985.db2.gz	NGJBLZKCDOKJNI-QGZVFWFLSA-N	-1	1	422.528	2.021	40	0		HEABMM
Cc1cc(C)nc([N-]c2nccnc2[C@H]2CCCN(C(=O)/C=C/c3ccnn3C)C2)n1	ZINC000585293137	571306361	/nfs/dbraw/zinc/30/63/61/571306361.db2.gz	XYVYCNJNZURTDU-LXXRFIIISA-N	-1	1	418.505	2.780	40	0		HEABMM
COCc1nc(N2CCN(c3ccccn3)CC2)[n-]c(=O)c1CCc1ccccc1	ZINC000022448809	132474559	/nfs/dbraw/zinc/47/45/59/132474559.db2.gz	VKCGBZPVJADGGR-UHFFFAOYSA-N	-1	1	405.502	2.423	40	0		HEABMM
O=C(NCc1ccccc1)[C@@H]1CC(=O)Nc2nc(Nc3ccc(F)cc3)[n-]c(=O)c21	ZINC000040399677	526736290	/nfs/dbraw/zinc/73/62/90/526736290.db2.gz	IZSMTMUBQHSWBG-OAHLLOKOSA-N	-1	1	407.405	2.395	40	0		HEABMM
COc1cccc([N-]S(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)c1	ZINC000408602825	557523432	/nfs/dbraw/zinc/52/34/32/557523432.db2.gz	JFNIHXLPQXPDRB-HNNXBMFYSA-N	-1	1	420.487	2.122	40	0		HEABMM
CCNC(=O)c1cc(S(=O)(=O)[N-]c2cc(C(=O)OC)ccc2C)ccc1OC	ZINC000010008902	557853298	/nfs/dbraw/zinc/85/32/98/557853298.db2.gz	GHADBGSVWQGOOK-UHFFFAOYSA-N	-1	1	406.460	2.341	40	0		HEABMM
COC(=O)c1cc(NC(=O)c2cnc(-c3ccccc3)[n-]c2=O)cc(C(=O)OC)c1	ZINC000019937320	558312443	/nfs/dbraw/zinc/31/24/43/558312443.db2.gz	PIXSVWMHNMBFEG-UHFFFAOYSA-N	-1	1	407.382	2.262	40	0		HEABMM
CC[C@H](Oc1cccc(OC)c1)C(=O)N1CCc2nc(-c3cnccn3)[n-]c(=O)c2C1	ZINC000012241669	558360634	/nfs/dbraw/zinc/36/06/34/558360634.db2.gz	DUQYJPGEMZTBGY-IBGZPJMESA-N	-1	1	421.457	2.390	40	0		HEABMM
COc1ccccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(C)CC3)[n-]c(=O)c21	ZINC000022610264	558501670	/nfs/dbraw/zinc/50/16/70/558501670.db2.gz	PTSREBUHLPIHRU-CYBMUJFWSA-N	-1	1	411.462	2.079	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)NCCN3CCOCC3)cc2C)cc1	ZINC000022913507	558520637	/nfs/dbraw/zinc/52/06/37/558520637.db2.gz	ABJNJGKZOUHSLD-UHFFFAOYSA-N	-1	1	417.531	2.166	40	0		HEABMM
O=C(NCCN1CCOCC1)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1Cl	ZINC000030861019	558741610	/nfs/dbraw/zinc/74/16/10/558741610.db2.gz	MGEALWKAKRPXDJ-UHFFFAOYSA-N	-1	1	423.922	2.203	40	0		HEABMM
Cc1ccc(C)c([C@H](NC(=O)Cc2c(C)nc3[n-]cnn3c2=O)c2ccncc2)c1	ZINC000019132254	558845589	/nfs/dbraw/zinc/84/55/89/558845589.db2.gz	ODJVGUFPICXXIY-HXUWFJFHSA-N	-1	1	402.458	2.186	40	0		HEABMM
Cc1ccc(C)c([C@@H](NC(=O)Cc2c(C)nc3[n-]cnn3c2=O)c2ccncc2)c1	ZINC000019132249	558845634	/nfs/dbraw/zinc/84/56/34/558845634.db2.gz	ODJVGUFPICXXIY-FQEVSTJZSA-N	-1	1	402.458	2.186	40	0		HEABMM
O=c1[nH]c2ccc(S(=O)(=O)[N-]c3cccc(CCc4ccncc4)c3)cc2c(=O)[nH]1	ZINC000019330730	558868239	/nfs/dbraw/zinc/86/82/39/558868239.db2.gz	LXLOKEPIZACOOX-UHFFFAOYSA-N	-1	1	422.466	2.197	40	0		HEABMM
O=C(c1cccnc1)N1CCc2nc([C@H]3CCCCN3C(=O)C3CCC3)[n-]c(=O)c2C1	ZINC000019337710	558870528	/nfs/dbraw/zinc/87/05/28/558870528.db2.gz	ISRYXYWTBNIVEG-LJQANCHMSA-N	-1	1	421.501	2.217	40	0		HEABMM
COc1cccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)c1	ZINC000139079237	559288440	/nfs/dbraw/zinc/28/84/40/559288440.db2.gz	VOTLBBVNVMPCJL-IUODEOHRSA-N	-1	1	411.462	2.079	40	0		HEABMM
COc1ccc(OC)c(NS(=O)(=O)c2ccc3ncc(C(=O)[O-])c(O)c3c2)c1	ZINC000019943931	560877334	/nfs/dbraw/zinc/87/73/34/560877334.db2.gz	WMMADCBKFVMMSU-UHFFFAOYSA-N	-1	1	404.400	2.044	40	0		HEABMM
Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C=O)CC3)ccc2C)c1C	ZINC000010112075	569342898	/nfs/dbraw/zinc/34/28/98/569342898.db2.gz	FXTODHZMRDTMCY-UHFFFAOYSA-N	-1	1	415.515	2.327	40	0		HEABMM
Cc1cc(C)nc([N-]c2nccnc2[C@@H]2CCCN(C(=O)/C=C/c3ccnn3C)C2)n1	ZINC000585293136	571306200	/nfs/dbraw/zinc/30/62/00/571306200.db2.gz	XYVYCNJNZURTDU-DKRLNXSXSA-N	-1	1	418.505	2.780	40	0		HEABMM
Cc1nn(C)c(C)c1/C=C/C(=O)N1CCC[C@H](c2nccnc2[N-]c2ncccn2)C1	ZINC000585292076	571310182	/nfs/dbraw/zinc/31/01/82/571310182.db2.gz	JOPJACHJKNVPBT-OZSKJFCKSA-N	-1	1	418.505	2.780	40	0		HEABMM
O=C([O-])c1ccccc1C(=O)N1Cc2[nH]cnc2C[C@H]1c1nc(-c2ccncc2)no1	ZINC000035442238	291213044	/nfs/dbraw/zinc/21/30/44/291213044.db2.gz	ICIANKCSIXQQIA-KRWDZBQOSA-N	-1	1	416.397	2.493	40	0	biogenic,in-vitro	HEABMM
CC(=O)Nc1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)N3CCOCC3)c2)cc1	ZINC000408612941	557531248	/nfs/dbraw/zinc/53/12/48/557531248.db2.gz	ZRLCLZMLHVVGNE-UHFFFAOYSA-N	-1	1	417.487	2.227	40	0		HEABMM
COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)c1	ZINC000010009060	557853608	/nfs/dbraw/zinc/85/36/08/557853608.db2.gz	VNGVRYWYNFPOCB-UHFFFAOYSA-N	-1	1	406.460	2.421	40	0		HEABMM
COCc1nc(N2CCN(C(=O)c3ccco3)CC2)[n-]c(=O)c1Cc1ccccc1	ZINC000022448600	558489981	/nfs/dbraw/zinc/48/99/81/558489981.db2.gz	JVKQSOVWUPTKSE-UHFFFAOYSA-N	-1	1	408.458	2.063	40	0		HEABMM
O=C(Cc1ccccc1)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CC1)CC2	ZINC000019370234	558878388	/nfs/dbraw/zinc/87/83/88/558878388.db2.gz	SSVFNWZLOWAMBL-HXUWFJFHSA-N	-1	1	420.513	2.361	40	0		HEABMM
O=C(N[C@@H](Cc1cc(=O)[n-]c(-c2ccccn2)n1)c1ccc(F)cc1)c1cnccn1	ZINC000019402945	558883949	/nfs/dbraw/zinc/88/39/49/558883949.db2.gz	GVHFWQBILZTOOT-SFHVURJKSA-N	-1	1	416.416	2.475	40	0		HEABMM
O=C([O-])C[C@@H]1CCN(C(=O)Cc2ccccc2)C[C@@H]1CC[N@H+]1CCC[C@H]1C(=O)[O-]	ZINC000020462796	560093143	/nfs/dbraw/zinc/09/31/43/560093143.db2.gz	IOSSXMQIEZINRM-FHWLQOOXSA-N	-1	1	402.491	2.108	40	0	biogenic,in-vitro	HEABMM
COc1ccc([N-]S(=O)(=O)c2ccc(OCC(=O)N(C)C)c(C)c2)c(OC)c1	ZINC000223246347	568542366	/nfs/dbraw/zinc/54/23/66/568542366.db2.gz	RSXFZCCUVQFOFC-UHFFFAOYSA-N	-1	1	408.476	2.280	40	0		HEABMM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(C)c(C(=O)OC)c2)cc(C(=O)OC)c1	ZINC000223823827	568559987	/nfs/dbraw/zinc/55/99/87/568559987.db2.gz	RNULCUGDYRJKRQ-UHFFFAOYSA-N	-1	1	421.427	2.156	40	0		HEABMM
CC(=O)N[C@@H]1C[C@@H](C(=O)[O-])[N@@H+](Cc2ccc(OCC(=O)[O-])cc2)[C@H]1c1ccccc1	ZINC000257203851	568777158	/nfs/dbraw/zinc/77/71/58/568777158.db2.gz	ARXSJOKNZICKLF-DYXWJJEUSA-N	-1	1	412.442	2.055	40	0		HEABMM
CN1CCN(Cc2cccc(C(=O)[N-]S(=O)(=O)c3ccc(Cl)cc3)c2)CC1	ZINC000257257802	568792246	/nfs/dbraw/zinc/79/22/46/568792246.db2.gz	KRDYDMPCBVXXLJ-UHFFFAOYSA-N	-1	1	407.923	2.206	40	0		HEABMM
O=C([N-][C@H]1CS(=O)(=O)C[C@H]1NCc1cccc(Cl)c1)C(Cl)(Cl)Cl	ZINC000575420703	569026086	/nfs/dbraw/zinc/02/60/86/569026086.db2.gz	JHLNUBKQIQZOHT-MNOVXSKESA-N	-1	1	420.145	2.082	40	0		HEABMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(C(=O)N[C@H]3CCS(=O)(=O)C3)cc2)c(C)c1	ZINC000575424389	569026455	/nfs/dbraw/zinc/02/64/55/569026455.db2.gz	KWUKQEUCMQTQDM-KRWDZBQOSA-N	-1	1	422.528	2.021	40	0		HEABMM
COc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)cc1	ZINC000139078233	569354385	/nfs/dbraw/zinc/35/43/85/569354385.db2.gz	GIBKOHGETGDDIY-SWLSCSKDSA-N	-1	1	411.462	2.079	40	0		HEABMM
CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc1	ZINC000040388793	518378801	/nfs/dbraw/zinc/37/88/01/518378801.db2.gz	JXCGBPKYSFDESV-WBMJQRKESA-N	-1	1	423.473	2.273	40	0		HEABMM
COc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)cc1	ZINC000040389041	524611069	/nfs/dbraw/zinc/61/10/69/524611069.db2.gz	KCEQKQMJBKZOIP-WFASDCNBSA-N	-1	1	411.462	2.222	40	0		HEABMM
O=C(NCCc1ccccc1)[C@@H]1CC(=O)Nc2nc(Nc3ccc(F)cc3)[n-]c(=O)c21	ZINC000040399681	526423590	/nfs/dbraw/zinc/42/35/90/526423590.db2.gz	MQBHAHGAUIWOHH-MRXNPFEDSA-N	-1	1	421.432	2.437	40	0		HEABMM
COc1ccc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1F	ZINC000408696258	557710879	/nfs/dbraw/zinc/71/08/79/557710879.db2.gz	YTWRRTXKNHVXJY-UHFFFAOYSA-N	-1	1	414.480	2.420	40	0		HEABMM
COc1ccc(C)cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000022610006	558501431	/nfs/dbraw/zinc/50/14/31/558501431.db2.gz	LNHYWPCTHSWOKX-ZDUSSCGKSA-N	-1	1	411.462	2.142	40	0		HEABMM
O=C(c1cccs1)N1CCCC[C@@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)C1CC1)CC2	ZINC000019342698	558872298	/nfs/dbraw/zinc/87/22/98/558872298.db2.gz	VEZUTPJZTSVMPN-MRXNPFEDSA-N	-1	1	412.515	2.494	40	0		HEABMM
CCCC(=O)N1CCC[C@H]1c1nc2c(c(=O)[n-]1)CN(C(=O)c1ccncc1C)CC2	ZINC000019501349	558899288	/nfs/dbraw/zinc/89/92/88/558899288.db2.gz	DHHPKNBOSSLDKZ-SFHVURJKSA-N	-1	1	409.490	2.135	40	0		HEABMM
C[C@H]1CCCN(c2nc3c(c(=O)[n-]2)CN(C(=O)CCc2nc4ccccc4[nH]2)CC3)C1	ZINC000019660659	558951753	/nfs/dbraw/zinc/95/17/53/558951753.db2.gz	NHLHVIBUSRRREA-HNNXBMFYSA-N	-1	1	420.517	2.400	40	0		HEABMM
CCOc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc4c(c3)OCCO4)n2)cc1	ZINC000223583616	568552400	/nfs/dbraw/zinc/55/24/00/568552400.db2.gz	RCJUYNZGXOYOPL-UHFFFAOYSA-N	-1	1	417.443	2.385	40	0		HEABMM
COC(=O)c1cccc([N-]S(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)c1C	ZINC000225081891	568613084	/nfs/dbraw/zinc/61/30/84/568613084.db2.gz	HGHFZMAFJMBFSC-UHFFFAOYSA-N	-1	1	402.428	2.236	40	0		HEABMM
COCc1cccc([N-]S(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)c1	ZINC000225187873	568621154	/nfs/dbraw/zinc/62/11/54/568621154.db2.gz	GGBAZILZDDLESD-UHFFFAOYSA-N	-1	1	404.444	2.296	40	0		HEABMM
Cc1ccc(S(=O)(=O)[C@@H]2[C@H](c3ccc(Br)cc3)[C@@]2(N)C(=O)[O-])cc1	ZINC000218231367	568928468	/nfs/dbraw/zinc/92/84/68/568928468.db2.gz	RYCVXSMFKBBOER-UXLLHSPISA-N	-1	1	410.289	2.479	40	0		HEABMM
Cc1ccccc1NC(=O)COc1ccc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000008571351	569341810	/nfs/dbraw/zinc/34/18/10/569341810.db2.gz	GNUJXFDJKQZKHI-UHFFFAOYSA-N	-1	1	413.817	2.415	40	0		HEABMM
Cc1ccccc1NC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1Cl	ZINC000008571351	569341811	/nfs/dbraw/zinc/34/18/11/569341811.db2.gz	GNUJXFDJKQZKHI-UHFFFAOYSA-N	-1	1	413.817	2.415	40	0		HEABMM