smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](O)CN1CC(O)(C(=O)[O-])C1	706440649	977320366	/nfs/dbraw/zinc/32/03/66/977320366.db2.gz	GTWLJKDKLVPEJX-YFKPBYRVSA-N	-1	0	175.184	-1.502	20	0		AAADRM
C[C@@H](O)CN1CC(O)(C(=O)[O-])C1	706440648	977320650	/nfs/dbraw/zinc/32/06/50/977320650.db2.gz	GTWLJKDKLVPEJX-RXMQYKEDSA-N	-1	0	175.184	-1.502	20	0		AAADRM
O=C(C(F)F)N1CC(O)(C(=O)[O-])C1	706448734	977323799	/nfs/dbraw/zinc/32/37/99/977323799.db2.gz	NLXUTPHCIKTAGC-UHFFFAOYSA-N	-1	0	195.121	-1.091	20	0		AAADRM
COCC(=O)N1CC(O)(C(=O)[O-])C1	706449926	977325834	/nfs/dbraw/zinc/32/58/34/977325834.db2.gz	VNQZIYWUSMFJME-UHFFFAOYSA-N	-1	0	189.167	-1.709	20	0		AAADRM
CC[C@H](O)CN1CC(O)(C(=O)[O-])C1	706457607	977327379	/nfs/dbraw/zinc/32/73/79/977327379.db2.gz	ZDMWGANAMVENNT-LURJTMIESA-N	-1	0	189.211	-1.111	20	0		AAADRM
CC[C@@H](O)CN1CC(O)(C(=O)[O-])C1	706457610	977327485	/nfs/dbraw/zinc/32/74/85/977327485.db2.gz	ZDMWGANAMVENNT-ZCFIWIBFSA-N	-1	0	189.211	-1.111	20	0		AAADRM
CN(C)C(=O)N1CC(O)(C(=O)[O-])C1	706464348	977331293	/nfs/dbraw/zinc/33/12/93/977331293.db2.gz	VHZICHUKTBERBK-UHFFFAOYSA-N	-1	0	188.183	-1.201	20	0		AAADRM
C[C@H](CNC(=O)CON)C(=O)[O-]	708695301	977440807	/nfs/dbraw/zinc/44/08/07/977440807.db2.gz	WZKSWBLHODFXNC-SCSAIBSYSA-N	-1	0	176.172	-1.286	20	0		AAADRM
NOCC(=O)NCCCC(=O)[O-]	708695325	977440831	/nfs/dbraw/zinc/44/08/31/977440831.db2.gz	XLXDISKTDIGUBX-UHFFFAOYSA-N	-1	0	176.172	-1.142	20	0		AAADRM
C[C@@H](NC(=O)CON)C(=O)[O-]	708698413	977440876	/nfs/dbraw/zinc/44/08/76/977440876.db2.gz	ZJMGMBCTRDYCDX-GSVOUGTGSA-N	-1	0	162.145	-1.534	20	0		AAADRM
C[C@@H](CNC(=O)CON)C(=O)[O-]	708695300	977440904	/nfs/dbraw/zinc/44/09/04/977440904.db2.gz	WZKSWBLHODFXNC-BYPYZUCNSA-N	-1	0	176.172	-1.286	20	0		AAADRM
C[C@H](NC(=O)CON)C(=O)[O-]	708698414	977440951	/nfs/dbraw/zinc/44/09/51/977440951.db2.gz	ZJMGMBCTRDYCDX-VKHMYHEASA-N	-1	0	162.145	-1.534	20	0		AAADRM
NOCC(=O)NCCC(=O)[O-]	708697947	977440969	/nfs/dbraw/zinc/44/09/69/977440969.db2.gz	UAOYAXYTSSKHCG-UHFFFAOYSA-N	-1	0	162.145	-1.532	20	0		AAADRM
NOCC(=O)N[C@@H](C(=O)[O-])C1CC1	708745304	977441953	/nfs/dbraw/zinc/44/19/53/977441953.db2.gz	BOMJIFKROWESSL-ZCFIWIBFSA-N	-1	0	188.183	-1.144	20	0		AAADRM
NOCC(=O)N[C@H](C(=O)[O-])C1CC1	708745303	977442221	/nfs/dbraw/zinc/44/22/21/977442221.db2.gz	BOMJIFKROWESSL-LURJTMIESA-N	-1	0	188.183	-1.144	20	0		AAADRM
NOCC(=O)N[C@H]1C[C@@H](C(=O)[O-])C1	708778974	977443220	/nfs/dbraw/zinc/44/32/20/977443220.db2.gz	ZVDPEQQOUDKIIG-SYDPRGILSA-N	-1	0	188.183	-1.144	20	0		AAADRM
NOCC(=O)NC1(C(=O)[O-])CC1	708806268	977444730	/nfs/dbraw/zinc/44/47/30/977444730.db2.gz	NENYJVSVWOLVJR-UHFFFAOYSA-N	-1	0	174.156	-1.390	20	0		AAADRM
NOCC(=O)NC[C@H]1C[C@H]1C(=O)[O-]	714931388	977683429	/nfs/dbraw/zinc/68/34/29/977683429.db2.gz	JOESUXMDKGPJFB-RFZPGFLSSA-N	-1	0	188.183	-1.286	20	0		AAADRM
C[C@@H](CC(=O)[O-])C(=O)NCC(N)=O	1592351540	977827308	/nfs/dbraw/zinc/82/73/08/977827308.db2.gz	NWNRPIQMUGQEKN-BYPYZUCNSA-N	-1	0	188.183	-1.301	20	0		AAADRM
C[C@H](CC(=O)[O-])C(=O)NCC(N)=O	1592351541	977827662	/nfs/dbraw/zinc/82/76/62/977827662.db2.gz	NWNRPIQMUGQEKN-SCSAIBSYSA-N	-1	0	188.183	-1.301	20	0		AAADRM
C[C@H](CC(N)=O)C(=O)NCC(=O)[O-]	1592454771	978166894	/nfs/dbraw/zinc/16/68/94/978166894.db2.gz	RSXQUYBBDLNLEM-SCSAIBSYSA-N	-1	0	188.183	-1.301	20	0		AAADRM
C[C@@H](CC(N)=O)C(=O)NCC(=O)[O-]	1592454770	978167089	/nfs/dbraw/zinc/16/70/89/978167089.db2.gz	RSXQUYBBDLNLEM-BYPYZUCNSA-N	-1	0	188.183	-1.301	20	0		AAADRM
Cn1nc(N)cc1C(=O)NCC(=O)[O-]	725183086	978255486	/nfs/dbraw/zinc/25/54/86/978255486.db2.gz	NHLYQOSJCBUVRQ-UHFFFAOYSA-N	-1	0	198.182	-1.183	20	0		AAADRM
C[C@H](CNC(=O)C(N)=O)C(=O)[O-]	1592640873	978621394	/nfs/dbraw/zinc/62/13/94/978621394.db2.gz	QBVVDYNRGVRUSD-GSVOUGTGSA-N	-1	0	174.156	-1.691	20	0		AAADRM
C[C@@H](CNC(=O)C(N)=O)C(=O)[O-]	1592640874	978621438	/nfs/dbraw/zinc/62/14/38/978621438.db2.gz	QBVVDYNRGVRUSD-VKHMYHEASA-N	-1	0	174.156	-1.691	20	0		AAADRM
CC[C@H](NC(=O)C(N)=O)C(=O)[O-]	1595232567	980124452	/nfs/dbraw/zinc/12/44/52/980124452.db2.gz	DKQZMFKGZKKGIZ-VKHMYHEASA-N	-1	0	174.156	-1.549	20	0		AAADRM
CC[C@@H](NC(=O)C(N)=O)C(=O)[O-]	1595232566	980124659	/nfs/dbraw/zinc/12/46/59/980124659.db2.gz	DKQZMFKGZKKGIZ-GSVOUGTGSA-N	-1	0	174.156	-1.549	20	0		AAADRM
CN(CC(N)=O)CC(=O)[O-]	37115768	571689198	/nfs/dbraw/zinc/68/91/98/571689198.db2.gz	XYYGIQHMPGQYKL-UHFFFAOYSA-N	-1	0	146.146	-1.512	20	0		AAADRM
CNC(=O)CN(C)CC(=O)[O-]	37115739	571689345	/nfs/dbraw/zinc/68/93/45/571689345.db2.gz	LIZCSOHYCGWITK-UHFFFAOYSA-N	-1	0	160.173	-1.251	20	0		AAADRM
CN(CC(=O)[O-])C(=O)c1cn[nH]n1	70841780	571734148	/nfs/dbraw/zinc/73/41/48/571734148.db2.gz	JFUGFUHQUROKCP-UHFFFAOYSA-N	-1	0	184.155	-1.039	20	0		AAADRM
CN(Cc1nc[nH]n1)C(=O)C(=O)[O-]	70819209	571759053	/nfs/dbraw/zinc/75/90/53/571759053.db2.gz	OFECQYLUJWLQGO-UHFFFAOYSA-N	-1	0	184.155	-1.152	20	0		AAADRM
O=C([O-])C(=O)NCCc1nnc[nH]1	70820608	571761031	/nfs/dbraw/zinc/76/10/31/571761031.db2.gz	FOHLNRMQQLFZFY-UHFFFAOYSA-N	-1	0	184.155	-1.452	20	0		AAADRM
C[C@H](C(=O)[O-])N(C)CC(N)=O	37268856	571764081	/nfs/dbraw/zinc/76/40/81/571764081.db2.gz	ALJDBFXPTHINNG-SCSAIBSYSA-N	-1	0	160.173	-1.123	20	0		AAADRM
CC[C@H](C(=O)[O-])[NH+]1C[C@H](O)[C@@H](O)C1	233895332	571784187	/nfs/dbraw/zinc/78/41/87/571784187.db2.gz	RMCVBYYSRBDNNA-VQVTYTSYSA-N	-1	0	189.211	-1.113	20	0		AAADRM
CCC(=O)NCC(=O)NCC(=O)[O-]	2689476	571802958	/nfs/dbraw/zinc/80/29/58/571802958.db2.gz	DKPVCUCPLQDSDI-UHFFFAOYSA-N	-1	0	188.183	-1.287	20	0		AAADRM
CNC(=O)C[S@@](=O)CC(=O)[O-]	37921589	571816713	/nfs/dbraw/zinc/81/67/13/571816713.db2.gz	LUFXOPUTPNDUEY-NSHDSACASA-N	-1	0	179.197	-1.434	20	0		AAADRM
CNC(=O)C[S@](=O)CC(=O)[O-]	37921590	571818583	/nfs/dbraw/zinc/81/85/83/571818583.db2.gz	LUFXOPUTPNDUEY-LLVKDONJSA-N	-1	0	179.197	-1.434	20	0		AAADRM
C[C@H](NC(=O)[C@@H](C)O)C(=O)[O-]	39058235	571822905	/nfs/dbraw/zinc/82/29/05/571822905.db2.gz	WOCQGWHMXPRWHW-IUYQGCFVSA-N	-1	0	161.157	-1.044	20	0		AAADRM
O=C([O-])COC(=O)CO	38233871	571835916	/nfs/dbraw/zinc/83/59/16/571835916.db2.gz	NYCQHRWCDWJIEG-UHFFFAOYSA-N	-1	0	134.087	-1.394	20	0		AAADRM
CC[C@](C)(NC(=O)C(N)=O)C(=O)[O-]	1594835668	982031778	/nfs/dbraw/zinc/03/17/78/982031778.db2.gz	KQGLLCHISNDKEH-ZETCQYMHSA-N	-1	0	188.183	-1.159	20	0		AAADRM
CC[C@@](C)(NC(=O)C(N)=O)C(=O)[O-]	1594835661	982032137	/nfs/dbraw/zinc/03/21/37/982032137.db2.gz	KQGLLCHISNDKEH-SSDOTTSWSA-N	-1	0	188.183	-1.159	20	0		AAADRM
O=C(CO)N[C@@H](CO)C(=O)[O-]	39058364	571893020	/nfs/dbraw/zinc/89/30/20/571893020.db2.gz	RMHVXEWQMAUERF-VKHMYHEASA-N	-1	0	163.129	-2.460	20	0		AAADRM
C[C@H](O)C(=O)N[C@@H](C)C(=O)[O-]	39072934	571912376	/nfs/dbraw/zinc/91/23/76/571912376.db2.gz	WOCQGWHMXPRWHW-IMJSIDKUSA-N	-1	0	161.157	-1.044	20	0		AAADRM
COCC(=O)N[C@@](C)(CO)C(=O)[O-]	39135810	571944733	/nfs/dbraw/zinc/94/47/33/571944733.db2.gz	LBHABWJCJDDFQG-ZETCQYMHSA-N	-1	0	191.183	-1.415	20	0		AAADRM
CC(=O)N[C@@H](C[S@@](C)=O)C(=O)[O-]	81133755	571980437	/nfs/dbraw/zinc/98/04/37/571980437.db2.gz	NOVBJFBGUYOLLL-UJOLQPBBSA-N	-1	0	193.224	-1.046	20	0		AAADRM
CC(=O)N[C@@H](C[S@](C)=O)C(=O)[O-]	81133753	571980925	/nfs/dbraw/zinc/98/09/25/571980925.db2.gz	NOVBJFBGUYOLLL-IXIIUGLYSA-N	-1	0	193.224	-1.046	20	0		AAADRM
CC(=O)N[C@@H](Cn1cncn1)C(=O)[O-]	81130580	571980936	/nfs/dbraw/zinc/98/09/36/571980936.db2.gz	ZZEGRAFQYKBJCX-LURJTMIESA-N	-1	0	198.182	-1.133	20	0		AAADRM
COCCNC(=O)[C@H](OC)C(=O)[O-]	713192705	572012269	/nfs/dbraw/zinc/01/22/69/572012269.db2.gz	UNRWPUOREWDAHS-YFKPBYRVSA-N	-1	0	191.183	-1.151	20	0		AAADRM
COCCNC(=O)[C@@H](OC)C(=O)[O-]	713192702	572012754	/nfs/dbraw/zinc/01/27/54/572012754.db2.gz	UNRWPUOREWDAHS-RXMQYKEDSA-N	-1	0	191.183	-1.151	20	0		AAADRM
COC(=O)NCC(=O)NCC(=O)[O-]	35384438	572020907	/nfs/dbraw/zinc/02/09/07/572020907.db2.gz	HDCHHZLVYAEBBF-UHFFFAOYSA-N	-1	0	190.155	-1.457	20	0		AAADRM
CN(CC(=O)[O-])CC(=O)NC(N)=O	35304246	572021960	/nfs/dbraw/zinc/02/19/60/572021960.db2.gz	AJDLKJXFZFKVND-UHFFFAOYSA-N	-1	0	189.171	-1.802	20	0		AAADRM
NC(=O)CNC(=O)CCCC(=O)[O-]	35721180	572033434	/nfs/dbraw/zinc/03/34/34/572033434.db2.gz	ZQSMSGXNWLKWHM-UHFFFAOYSA-N	-1	0	188.183	-1.157	20	0		AAADRM
CN(CC(N)=O)C(=O)CCC(=O)[O-]	35720817	572034101	/nfs/dbraw/zinc/03/41/01/572034101.db2.gz	XCISBYRSQPZLNX-UHFFFAOYSA-N	-1	0	188.183	-1.205	20	0		AAADRM
CNC(=O)CNC(=O)CCC(=O)[O-]	35720446	572035431	/nfs/dbraw/zinc/03/54/31/572035431.db2.gz	FAKRACPHFVRPPJ-UHFFFAOYSA-N	-1	0	188.183	-1.287	20	0		AAADRM
NC(=O)CCNC(=O)CCC(=O)[O-]	36747145	572061876	/nfs/dbraw/zinc/06/18/76/572061876.db2.gz	IROOHIXMNBVQOA-UHFFFAOYSA-N	-1	0	188.183	-1.157	20	0		AAADRM
O=C([O-])CCCNC(=O)CO	36757691	572065840	/nfs/dbraw/zinc/06/58/40/572065840.db2.gz	YBJSRAWCTXWSLA-UHFFFAOYSA-N	-1	0	161.157	-1.040	20	0		AAADRM
C[C@H](NC(N)=O)C(=O)NCC(=O)[O-]	37433428	572123065	/nfs/dbraw/zinc/12/30/65/572123065.db2.gz	HWQMBLSRPLAPJF-VKHMYHEASA-N	-1	0	189.171	-1.756	20	0		AAADRM
CS(=O)(=O)CC(=O)NCC(=O)[O-]	69692638	572135559	/nfs/dbraw/zinc/13/55/59/572135559.db2.gz	LZJDSZVHXUTFGH-UHFFFAOYSA-N	-1	0	195.196	-1.768	20	0		AAADRM
C[C@H](C(N)=O)N(C)CC(=O)[O-]	35304028	572151790	/nfs/dbraw/zinc/15/17/90/572151790.db2.gz	ARZVJPAJTZQFRB-SCSAIBSYSA-N	-1	0	160.173	-1.123	20	0		AAADRM
CCO[N-]C(=O)[C@@H]([NH3+])CC(=O)[O-]	83116781	572196196	/nfs/dbraw/zinc/19/61/96/572196196.db2.gz	NDTGRFCXRFYDCM-BYPYZUCNSA-N	-1	0	176.172	-1.144	20	0		AAADRM
CN(C)C(=O)C[S@@](=O)CC(=O)[O-]	37921653	572240890	/nfs/dbraw/zinc/24/08/90/572240890.db2.gz	CPRAZIDFPBUGIU-LBPRGKRZSA-N	-1	0	193.224	-1.092	20	0		AAADRM
CNC(=O)C[S@](=O)[C@@H](C)C(=O)[O-]	37922165	572241081	/nfs/dbraw/zinc/24/10/81/572241081.db2.gz	SZHAUXRRJQRTTK-DILCMSKXSA-N	-1	0	193.224	-1.046	20	0		AAADRM
CNC(=O)C[S@@](=O)[C@H](C)C(=O)[O-]	37922168	572241102	/nfs/dbraw/zinc/24/11/02/572241102.db2.gz	SZHAUXRRJQRTTK-BAVBESHTSA-N	-1	0	193.224	-1.046	20	0		AAADRM
CN(C)C(=O)C[S@](=O)CC(=O)[O-]	37921654	572241568	/nfs/dbraw/zinc/24/15/68/572241568.db2.gz	CPRAZIDFPBUGIU-GFCCVEGCSA-N	-1	0	193.224	-1.092	20	0		AAADRM
CNC(=O)C[S@@](=O)[C@@H](C)C(=O)[O-]	37922167	572241614	/nfs/dbraw/zinc/24/16/14/572241614.db2.gz	SZHAUXRRJQRTTK-GPWCVORUSA-N	-1	0	193.224	-1.046	20	0		AAADRM
CO[N-]C(=O)COCC(=O)OC	308000195	572364466	/nfs/dbraw/zinc/36/44/66/572364466.db2.gz	YXDJTNDJNYJXFI-UHFFFAOYSA-N	-1	0	177.156	-1.146	20	0		AAADRM
O=C([O-])CCC(=O)NC(CO)CO	83690948	572378766	/nfs/dbraw/zinc/37/87/66/572378766.db2.gz	XKOKGQIFBSPECM-UHFFFAOYSA-N	-1	0	191.183	-1.679	20	0		AAADRM
CO[N-]C(=O)[C@H](C)NS(C)(=O)=O	308007456	572393186	/nfs/dbraw/zinc/39/31/86/572393186.db2.gz	IMPXWQOTNJBHMX-BYPYZUCNSA-N	-1	0	196.228	-1.398	20	0		AAADRM
CO[N-]C(=O)[C@@H](C)NS(C)(=O)=O	308007458	572393714	/nfs/dbraw/zinc/39/37/14/572393714.db2.gz	IMPXWQOTNJBHMX-SCSAIBSYSA-N	-1	0	196.228	-1.398	20	0		AAADRM
CCNC(=O)CNC(=O)c1cn[nH]n1	88330234	572427605	/nfs/dbraw/zinc/42/76/05/572427605.db2.gz	RGWNKVMKEAOMHD-UHFFFAOYSA-N	-1	0	197.198	-1.329	20	0		AAADRM
CN(C)C(=O)CNC(=O)c1cn[nH]n1	88330232	572428476	/nfs/dbraw/zinc/42/84/76/572428476.db2.gz	XWENMPBQMTXRAM-UHFFFAOYSA-N	-1	0	197.198	-1.377	20	0		AAADRM
CNC(=O)CCNC(=O)c1cn[nH]n1	88353906	572432679	/nfs/dbraw/zinc/43/26/79/572432679.db2.gz	MODRQXXDLKERGW-UHFFFAOYSA-N	-1	0	197.198	-1.329	20	0		AAADRM
CNS(=O)(=O)N(C)CCC(=O)[O-]	84083301	572493333	/nfs/dbraw/zinc/49/33/33/572493333.db2.gz	XWUXOUBUWFYPJU-UHFFFAOYSA-N	-1	0	196.228	-1.143	20	0		AAADRM
O=C(N[C@@H](CO)C(=O)[O-])c1cnc[nH]1	84377321	572540999	/nfs/dbraw/zinc/54/09/99/572540999.db2.gz	HXAAEFXLAHXGMK-YFKPBYRVSA-N	-1	0	199.166	-1.415	20	0		AAADRM
O=C(N[C@H](CO)C(=O)[O-])c1cnc[nH]1	84377322	572543953	/nfs/dbraw/zinc/54/39/53/572543953.db2.gz	HXAAEFXLAHXGMK-RXMQYKEDSA-N	-1	0	199.166	-1.415	20	0		AAADRM
NC(=O)NCCn1cc(C(=O)[O-])nn1	84378666	572544985	/nfs/dbraw/zinc/54/49/85/572544985.db2.gz	RHPFMEPXJCYZCE-UHFFFAOYSA-N	-1	0	199.170	-1.355	20	0		AAADRM
O=C([N-]OCCO)C1(O)CCC1	308072047	572604529	/nfs/dbraw/zinc/60/45/29/572604529.db2.gz	CHGYCKOUIPKHFT-UHFFFAOYSA-N	-1	0	175.184	-1.059	20	0		AAADRM
CCO[N-]C(=O)CNC(=O)NC	308072082	572606315	/nfs/dbraw/zinc/60/63/15/572606315.db2.gz	BDJHLWMDJLRRHN-UHFFFAOYSA-N	-1	0	175.188	-1.017	20	0		AAADRM
COCC(=O)N[C@](C)(CO)C(=O)[O-]	238401354	572672712	/nfs/dbraw/zinc/67/27/12/572672712.db2.gz	LBHABWJCJDDFQG-SSDOTTSWSA-N	-1	0	191.183	-1.415	20	0		AAADRM
CN(CC(=O)[O-])C(=O)CC(N)=O	308094347	572678394	/nfs/dbraw/zinc/67/83/94/572678394.db2.gz	WSEPZQMIJDMASZ-UHFFFAOYSA-N	-1	0	174.156	-1.595	20	0		AAADRM
O=C([O-])C(=O)N[C@@H](CO)C1CC1	308094024	572678856	/nfs/dbraw/zinc/67/88/56/572678856.db2.gz	WOGLZWLKUFCIQB-YFKPBYRVSA-N	-1	0	173.168	-1.042	20	0		AAADRM
C[C@@H](NC(=O)CCC(N)=O)C(=O)[O-]	238414627	572694847	/nfs/dbraw/zinc/69/48/47/572694847.db2.gz	QZNSPFHBIKCKHV-SCSAIBSYSA-N	-1	0	188.183	-1.159	20	0		AAADRM
CCCN(CC(=O)[O-])C(=O)C(N)=O	1595846673	982777067	/nfs/dbraw/zinc/77/70/67/982777067.db2.gz	TUOFJYXNFRJDBC-UHFFFAOYSA-N	-1	0	188.183	-1.205	20	0		AAADRM
COCC(=O)NC[C@](C)(O)C(=O)[O-]	85231364	572703032	/nfs/dbraw/zinc/70/30/32/572703032.db2.gz	MYUVDKVEKBNEHF-ZETCQYMHSA-N	-1	0	191.183	-1.415	20	0		AAADRM
COCC(=O)NC[C@@](C)(O)C(=O)[O-]	85231363	572704500	/nfs/dbraw/zinc/70/45/00/572704500.db2.gz	MYUVDKVEKBNEHF-SSDOTTSWSA-N	-1	0	191.183	-1.415	20	0		AAADRM
O=C([O-])C1CN(C(=O)c2cn[nH]n2)C1	70569314	572705185	/nfs/dbraw/zinc/70/51/85/572705185.db2.gz	FKWRQFQIROPYAJ-UHFFFAOYSA-N	-1	0	196.166	-1.039	20	0		AAADRM
C[C@](O)(CNS(C)(=O)=O)C(=O)[O-]	85231670	572707066	/nfs/dbraw/zinc/70/70/66/572707066.db2.gz	SXAZHMZLNXQERX-YFKPBYRVSA-N	-1	0	197.212	-1.629	20	0		AAADRM
O=C([O-])CC(=O)NC[C@@H](O)CO	85250011	572711778	/nfs/dbraw/zinc/71/17/78/572711778.db2.gz	ZYJCOFOPIZQVFH-SCSAIBSYSA-N	-1	0	177.156	-2.070	20	0		AAADRM
O=C([O-])C(=O)N1CCS(=O)CC1	49693252	572800688	/nfs/dbraw/zinc/80/06/88/572800688.db2.gz	YNCPJLXEMHKPMZ-UHFFFAOYSA-N	-1	0	191.208	-1.338	20	0		AAADRM
O=C(NC[C@H](O)C(=O)[O-])C(F)F	236526486	572807434	/nfs/dbraw/zinc/80/74/34/572807434.db2.gz	UKVHCLOKHUGLJS-REOHCLBHSA-N	-1	0	183.110	-1.187	20	0		AAADRM
C[C@H](O)CN(CCO)C(=O)C(=O)[O-]	308133880	572813216	/nfs/dbraw/zinc/81/32/16/572813216.db2.gz	GWBUEOGQGNPBJW-YFKPBYRVSA-N	-1	0	191.183	-1.727	20	0		AAADRM
C[C@@H](O)CN(CCO)C(=O)C(=O)[O-]	308133879	572813651	/nfs/dbraw/zinc/81/36/51/572813651.db2.gz	GWBUEOGQGNPBJW-RXMQYKEDSA-N	-1	0	191.183	-1.727	20	0		AAADRM
C[C@H](NC(=O)CC(N)=O)C(=O)[O-]	307948736	572822383	/nfs/dbraw/zinc/82/23/83/572822383.db2.gz	MDFJGXLOKZJSKX-VKHMYHEASA-N	-1	0	174.156	-1.549	20	0		AAADRM
C[C@@H](NC(=O)CC(N)=O)C(=O)[O-]	307948734	572822604	/nfs/dbraw/zinc/82/26/04/572822604.db2.gz	MDFJGXLOKZJSKX-GSVOUGTGSA-N	-1	0	174.156	-1.549	20	0		AAADRM
CC(C)(O)CNC(=O)C(=O)[O-]	71495656	572834704	/nfs/dbraw/zinc/83/47/04/572834704.db2.gz	RBCPGXDXOJKONF-UHFFFAOYSA-N	-1	0	161.157	-1.042	20	0		AAADRM
CC(C)(C(N)=O)C(=O)[N-]OCCO	308161580	572874211	/nfs/dbraw/zinc/87/42/11/572874211.db2.gz	VGHFIZZQRRZGGL-UHFFFAOYSA-N	-1	0	190.199	-1.462	20	0		AAADRM
CC(C)(O)C(=O)[N-]OCC(N)=O	307971668	572882925	/nfs/dbraw/zinc/88/29/25/572882925.db2.gz	YGASPYJCXYVWPU-UHFFFAOYSA-N	-1	0	176.172	-1.710	20	0		AAADRM
C[C@H](CC(=O)[O-])NC(=O)CC(N)=O	308170172	572888814	/nfs/dbraw/zinc/88/88/14/572888814.db2.gz	ZFASQMSKCZRIPN-SCSAIBSYSA-N	-1	0	188.183	-1.159	20	0		AAADRM
CNS(=O)(=O)NCC(=O)[N-]OC	308174310	572898224	/nfs/dbraw/zinc/89/82/24/572898224.db2.gz	YJVNSRYFADESSD-UHFFFAOYSA-N	-1	0	197.216	-2.282	20	0		AAADRM
NC(=O)NCCOCC(=O)[O-]	86433575	572936913	/nfs/dbraw/zinc/93/69/13/572936913.db2.gz	WSMSOROEXOXIDN-UHFFFAOYSA-N	-1	0	162.145	-1.244	20	0		AAADRM
O=C([O-])CC(=O)NCc1nc[nH]n1	50914030	572939047	/nfs/dbraw/zinc/93/90/47/572939047.db2.gz	FJMQXJJQFMNJAK-UHFFFAOYSA-N	-1	0	184.155	-1.104	20	0		AAADRM
CNC(=O)C(=O)[N-]OCC(C)(C)O	308473763	573004331	/nfs/dbraw/zinc/00/43/31/573004331.db2.gz	LKEDAFSHGZRMAH-UHFFFAOYSA-N	-1	0	190.199	-1.449	20	0		AAADRM
O=C1CCC(=O)[C@@H](C(=O)[O-])N1	113613080	573015866	/nfs/dbraw/zinc/01/58/66/573015866.db2.gz	SPWZOVUFCGVHAM-YFKPBYRVSA-N	-1	0	157.125	-1.081	20	0		AAADRM
O=C([O-])Cn1nc2cnccn2c1=O	85438790	573024375	/nfs/dbraw/zinc/02/43/75/573024375.db2.gz	SWBDYGHPFYMHLS-UHFFFAOYSA-N	-1	0	194.150	-1.024	20	0		AAADRM
NC(=O)c1cn(CC(=O)[O-])nn1	85445056	573031243	/nfs/dbraw/zinc/03/12/43/573031243.db2.gz	UPIQWEVOOSFNCK-UHFFFAOYSA-N	-1	0	170.128	-1.538	20	0		AAADRM
CNC(=O)c1cn(CC(=O)[O-])nn1	85445047	573032576	/nfs/dbraw/zinc/03/25/76/573032576.db2.gz	PYKRHEGOOBKJDM-UHFFFAOYSA-N	-1	0	184.155	-1.278	20	0		AAADRM
C[C@@H]1C(=O)NCCN1CC(=O)[O-]	82475609	573062239	/nfs/dbraw/zinc/06/22/39/573062239.db2.gz	TZEFLHAYIWRCCZ-RXMQYKEDSA-N	-1	0	172.184	-1.109	20	0		AAADRM
C[C@H]1C(=O)NCCN1CC(=O)[O-]	82475610	573065016	/nfs/dbraw/zinc/06/50/16/573065016.db2.gz	TZEFLHAYIWRCCZ-YFKPBYRVSA-N	-1	0	172.184	-1.109	20	0		AAADRM
O=C([O-])CNC(=O)c1ncn[nH]1	82504628	573081827	/nfs/dbraw/zinc/08/18/27/573081827.db2.gz	KBSMRIIIQNVXRA-UHFFFAOYSA-N	-1	0	170.128	-1.381	20	0		AAADRM
CN(CC(=O)[O-])C(=O)c1nc[nH]n1	82504647	573082080	/nfs/dbraw/zinc/08/20/80/573082080.db2.gz	UYTMLZAGUGFSRZ-UHFFFAOYSA-N	-1	0	184.155	-1.039	20	0		AAADRM
COC[C@](C)(O)C(=O)[N-]OCCO	308268647	573122722	/nfs/dbraw/zinc/12/27/22/573122722.db2.gz	QWZOYUVZKKYMAY-ZETCQYMHSA-N	-1	0	193.199	-1.576	20	0		AAADRM
COC[C@@](C)(O)C(=O)[N-]OCCO	308268646	573123509	/nfs/dbraw/zinc/12/35/09/573123509.db2.gz	QWZOYUVZKKYMAY-SSDOTTSWSA-N	-1	0	193.199	-1.576	20	0		AAADRM
O=C([O-])CCNC(=O)NCCO	258546804	573144243	/nfs/dbraw/zinc/14/42/43/573144243.db2.gz	OJHDNWXYYCXGHG-UHFFFAOYSA-N	-1	0	176.172	-1.247	20	0		AAADRM
COC[C@H](NC=O)C(=O)[O-]	82707757	573163356	/nfs/dbraw/zinc/16/33/56/573163356.db2.gz	UQESLRVGMKQJQG-BYPYZUCNSA-N	-1	0	147.130	-1.168	20	0		AAADRM
COC[C@@H](NC=O)C(=O)[O-]	82707758	573166172	/nfs/dbraw/zinc/16/61/72/573166172.db2.gz	UQESLRVGMKQJQG-SCSAIBSYSA-N	-1	0	147.130	-1.168	20	0		AAADRM
CN(CC(=O)[O-])C(=O)CO	104732023	573219730	/nfs/dbraw/zinc/21/97/30/573219730.db2.gz	AONMRUZTWVUOGC-UHFFFAOYSA-N	-1	0	147.130	-1.478	20	0		AAADRM
C[C@@H](O)C(=O)N(C)CC(=O)[O-]	224866968	573305729	/nfs/dbraw/zinc/30/57/29/573305729.db2.gz	BYPLKOKNELIXEV-SCSAIBSYSA-N	-1	0	161.157	-1.090	20	0		AAADRM
C[C@H](O)C(=O)N(C)CC(=O)[O-]	224866926	573307602	/nfs/dbraw/zinc/30/76/02/573307602.db2.gz	BYPLKOKNELIXEV-BYPYZUCNSA-N	-1	0	161.157	-1.090	20	0		AAADRM
O=C([O-])CNC(=O)Cn1ccnn1	132527642	573311194	/nfs/dbraw/zinc/31/11/94/573311194.db2.gz	VDXKQQUAUSYOCE-UHFFFAOYSA-N	-1	0	184.155	-1.521	20	0		AAADRM
O=C([O-])CCNC(=O)Cn1ccnn1	132527871	573316109	/nfs/dbraw/zinc/31/61/09/573316109.db2.gz	JSNKFWSDGUEZON-UHFFFAOYSA-N	-1	0	198.182	-1.131	20	0		AAADRM
Cn1c(C(=O)NCC(=O)[O-])c[nH]c1=O	1574771508	983274430	/nfs/dbraw/zinc/27/44/30/983274430.db2.gz	LUOHYPJAXMRVBR-UHFFFAOYSA-N	-1	0	199.166	-1.060	20	0		AAADRM
CC(CO)(CO)NC(=O)CC(=O)[O-]	129366677	573319636	/nfs/dbraw/zinc/31/96/36/573319636.db2.gz	XZBMAGQFIVZHON-UHFFFAOYSA-N	-1	0	191.183	-1.679	20	0		AAADRM
NC(=O)[C@@H]1C[C@@H]1C(=O)NCC(=O)[O-]	1574798259	983276867	/nfs/dbraw/zinc/27/68/67/983276867.db2.gz	ORKDTJCPSJJHIC-DMTCNVIQSA-N	-1	0	186.167	-1.691	20	0		AAADRM
O=C(NC[C@H](O)C(=O)[O-])c1ncc[nH]1	1574813164	983282137	/nfs/dbraw/zinc/28/21/37/983282137.db2.gz	XRCJICAYIDGEGQ-BYPYZUCNSA-N	-1	0	199.166	-1.415	20	0		AAADRM
O=C([O-])CNC(=O)c1cc(=O)[nH]cn1	1574893278	983287335	/nfs/dbraw/zinc/28/73/35/983287335.db2.gz	ZMIODKVDMUJFMO-UHFFFAOYSA-N	-1	0	197.150	-1.003	20	0		AAADRM
O=C([O-])CN1CCOC[C@H]1CO	107125072	573364669	/nfs/dbraw/zinc/36/46/69/573364669.db2.gz	HCDPPTCGKASMKT-ZCFIWIBFSA-N	-1	0	175.184	-1.236	20	0		AAADRM
O=C(NC1CC1)c1n[nH]c(=O)[n-]c1=O	74733713	573388084	/nfs/dbraw/zinc/38/80/84/573388084.db2.gz	HIGIDCXFFIURJL-UHFFFAOYSA-N	-1	0	196.166	-1.237	20	0		AAADRM
NC(=O)CO[N-]C(=O)C(F)F	236211131	573408121	/nfs/dbraw/zinc/40/81/21/573408121.db2.gz	IRZNZLYCPHKNRV-UHFFFAOYSA-N	-1	0	168.099	-1.215	20	0		AAADRM
O=C([O-])C(=O)NCCOCCCO	308387059	573418208	/nfs/dbraw/zinc/41/82/08/573418208.db2.gz	VJZULOAPTYCMEW-UHFFFAOYSA-N	-1	0	191.183	-1.414	20	0		AAADRM
NC(=O)[C@H]1COCCN1CC(=O)[O-]	124405066	573453151	/nfs/dbraw/zinc/45/31/51/573453151.db2.gz	FOPPSEZUPGRMPA-RXMQYKEDSA-N	-1	0	188.183	-1.743	20	0		AAADRM
NC(=O)[C@@H]1COCCN1CC(=O)[O-]	124405305	573453230	/nfs/dbraw/zinc/45/32/30/573453230.db2.gz	FOPPSEZUPGRMPA-YFKPBYRVSA-N	-1	0	188.183	-1.743	20	0		AAADRM
O=C([N-]OCCO)[C@@H]1COCCO1	308403768	573583011	/nfs/dbraw/zinc/58/30/11/573583011.db2.gz	KGAAQALHGAAKCK-LURJTMIESA-N	-1	0	191.183	-1.558	20	0		AAADRM
CN1CC[C@@H](NC(=O)C(=O)[O-])C1=O	231457527	573639476	/nfs/dbraw/zinc/63/94/76/573639476.db2.gz	ACSXPVOIGCALSC-SCSAIBSYSA-N	-1	0	186.167	-1.582	20	0		AAADRM
C[C@H](O)C(=O)N[C@H](C)C(=O)[O-]	148754540	573641311	/nfs/dbraw/zinc/64/13/11/573641311.db2.gz	WOCQGWHMXPRWHW-DMTCNVIQSA-N	-1	0	161.157	-1.044	20	0		AAADRM
COC[C@H](CNC(=O)C(=O)[O-])OC	231468236	573651262	/nfs/dbraw/zinc/65/12/62/573651262.db2.gz	PLHDKCWZODKYPX-YFKPBYRVSA-N	-1	0	191.183	-1.151	20	0		AAADRM
COC[C@@H](CNC(=O)C(=O)[O-])OC	231468211	573652595	/nfs/dbraw/zinc/65/25/95/573652595.db2.gz	PLHDKCWZODKYPX-RXMQYKEDSA-N	-1	0	191.183	-1.151	20	0		AAADRM
NC(=O)CN1CCOC[C@H]1C(=O)[O-]	83876506	573688663	/nfs/dbraw/zinc/68/86/63/573688663.db2.gz	VAXHNUVNUKJBOH-YFKPBYRVSA-N	-1	0	188.183	-1.743	20	0		AAADRM
O=C(Cn1cccn1)[N-]OCCO	308422298	573691187	/nfs/dbraw/zinc/69/11/87/573691187.db2.gz	UHBLALGLPNZNPY-UHFFFAOYSA-N	-1	0	185.183	-1.077	20	0		AAADRM
O=C([O-])[C@H]1COCCN1CCO	83876280	573693818	/nfs/dbraw/zinc/69/38/18/573693818.db2.gz	ZHJVGJBWTULNNV-ZCFIWIBFSA-N	-1	0	175.184	-1.236	20	0		AAADRM
O=C([O-])[C@@H]1COCCN1CCO	83876284	573693845	/nfs/dbraw/zinc/69/38/45/573693845.db2.gz	ZHJVGJBWTULNNV-LURJTMIESA-N	-1	0	175.184	-1.236	20	0		AAADRM
O=C1NC[C@H](CNC(=O)C(=O)[O-])O1	83945884	573710572	/nfs/dbraw/zinc/71/05/72/573710572.db2.gz	UBWBGEFYFMKBGX-VKHMYHEASA-N	-1	0	188.139	-1.704	20	0		AAADRM
CN(CCC(=O)[O-])S(N)(=O)=O	84083319	573769248	/nfs/dbraw/zinc/76/92/48/573769248.db2.gz	TXVBQIBMTJNFCA-UHFFFAOYSA-N	-1	0	182.201	-1.404	20	0		AAADRM
CN(CCO)C(=O)c1nc(=O)[nH][n-]1	308441406	573797174	/nfs/dbraw/zinc/79/71/74/573797174.db2.gz	YYWVFBNUGCOYPB-UHFFFAOYSA-N	-1	0	186.171	-1.838	20	0		AAADRM
CCNC(=O)CC(=O)[N-]OCCO	308440789	573797412	/nfs/dbraw/zinc/79/74/12/573797412.db2.gz	YVGWUVWBJYOPOU-UHFFFAOYSA-N	-1	0	190.199	-1.447	20	0		AAADRM
C[C@H](O)CNC(=O)COCC(=O)[O-]	41042254	573811543	/nfs/dbraw/zinc/81/15/43/573811543.db2.gz	HTVFILRHZJRFKT-YFKPBYRVSA-N	-1	0	191.183	-1.415	20	0		AAADRM
CNC(=O)CN(C)C(=O)CC(=O)[O-]	50916374	573888798	/nfs/dbraw/zinc/88/87/98/573888798.db2.gz	LDLUXKYZDLIFLC-UHFFFAOYSA-N	-1	0	188.183	-1.335	20	0		AAADRM
O=C([O-])CC(=O)NCCOCCO	50917819	573889047	/nfs/dbraw/zinc/88/90/47/573889047.db2.gz	HSUAIPCWKAQNRS-UHFFFAOYSA-N	-1	0	191.183	-1.414	20	0		AAADRM
Cn1cc(C(=O)NCC(=O)[O-])nn1	82258758	573997271	/nfs/dbraw/zinc/99/72/71/573997271.db2.gz	VULDGFSIEICTGY-UHFFFAOYSA-N	-1	0	184.155	-1.371	20	0		AAADRM
CN(CC(=O)[O-])C(=O)c1cn(C)nn1	82258770	573998778	/nfs/dbraw/zinc/99/87/78/573998778.db2.gz	PWSXTKCZRXJNAI-UHFFFAOYSA-N	-1	0	198.182	-1.028	20	0		AAADRM
COCCC(=O)NC[C@H](O)C(=O)[O-]	85225488	574015496	/nfs/dbraw/zinc/01/54/96/574015496.db2.gz	HQWSRWRIDDEQTB-YFKPBYRVSA-N	-1	0	191.183	-1.415	20	0		AAADRM
CC(=O)NC[C@@H](O)C(=O)[O-]	85225401	574016100	/nfs/dbraw/zinc/01/61/00/574016100.db2.gz	DEJGHSUMDLLZSS-SCSAIBSYSA-N	-1	0	147.130	-1.432	20	0		AAADRM
C[C@H](CC(=O)[O-])NC(=O)C(N)=O	1599887569	984654750	/nfs/dbraw/zinc/65/47/50/984654750.db2.gz	KFOCTXFGGACPDC-GSVOUGTGSA-N	-1	0	174.156	-1.549	20	0		AAADRM
C[C@H](NC(=O)C1(O)COC1)C(=O)[O-]	1599893267	984721773	/nfs/dbraw/zinc/72/17/73/984721773.db2.gz	JFKUAADRWCSUNJ-BYPYZUCNSA-N	-1	0	189.167	-1.663	20	0		AAADRM
C[C@H](NC(=O)C1(O)C[NH2+]C1)C(=O)[O-]	1599893328	984722649	/nfs/dbraw/zinc/72/26/49/984722649.db2.gz	OLKZEDNXJLMTHG-BYPYZUCNSA-N	-1	0	188.183	-2.090	20	0		AAADRM
O=C1C[C@@H](COCc2nn[n-]n2)CN1	1119541212	1450014058	/nfs/dbraw/zinc/01/40/58/1450014058.db2.gz	VNMJWEYQAFAGIX-RXMQYKEDSA-N	-1	0	197.198	-1.148	20	0		AAADRM
Nc1cc(=O)nc2nn[n-]n12	207620361	1450022203	/nfs/dbraw/zinc/02/22/03/1450022203.db2.gz	BTQDHTWBHWLTHG-UHFFFAOYSA-N	-1	0	152.117	-1.605	20	0		AAADRM
O=C(Nc1nn[n-]n1)[C@@H]1COCCO1	709791950	1450482365	/nfs/dbraw/zinc/48/23/65/1450482365.db2.gz	FTETVUPBPMBJMT-BYPYZUCNSA-N	-1	0	199.170	-1.446	20	0		AAADRM
C[C@@H](CC(=O)[O-])NC(=O)C(N)=O	1599832224	988691263	/nfs/dbraw/zinc/69/12/63/988691263.db2.gz	KFOCTXFGGACPDC-VKHMYHEASA-N	-1	0	174.156	-1.549	20	0		AAADRM
C[C@@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)[O-]	1599837427	988765708	/nfs/dbraw/zinc/76/57/08/988765708.db2.gz	FSAGJZGOUBPQHT-DMTCNVIQSA-N	-1	0	186.167	-1.536	20	0		AAADRM
C[C@@H](NC(=O)[C@H]1CC(=O)N1)C(=O)[O-]	1599837428	988765716	/nfs/dbraw/zinc/76/57/16/988765716.db2.gz	FSAGJZGOUBPQHT-QWWZWVQMSA-N	-1	0	186.167	-1.536	20	0		AAADRM
C[C@@H](NC(=O)Cc1nc[nH]n1)C(=O)[O-]	1599838476	988783333	/nfs/dbraw/zinc/78/33/33/988783333.db2.gz	XNRXMNIVGJHUHB-SCSAIBSYSA-N	-1	0	198.182	-1.064	20	0		AAADRM
C[C@@H](O)C(=O)N[C@H](C(=O)[O-])[C@@H](C)O	1599842057	988858044	/nfs/dbraw/zinc/85/80/44/988858044.db2.gz	NJAJXYAOBCLWCP-WDCZJNDASA-N	-1	0	191.183	-1.683	20	0		AAADRM
CC(C)[C@@H](O)C(=O)NCc1nnn[n-]1	671719568	486754451	/nfs/dbraw/zinc/75/44/51/486754451.db2.gz	HGZPSKGWHIWXOR-ZCFIWIBFSA-N	-1	0	199.214	-1.167	20	0		AAADRM
O=C([O-])C(=O)NCCCO	58862140	486761634	/nfs/dbraw/zinc/76/16/34/486761634.db2.gz	RQWJOYDHDZRRDB-UHFFFAOYSA-N	-1	0	147.130	-1.430	20	0		AAADRM
CC[C@H](CO)NC(=O)C(=O)[O-]	58862457	486761650	/nfs/dbraw/zinc/76/16/50/486761650.db2.gz	WRTUNXUONKWESG-SCSAIBSYSA-N	-1	0	161.157	-1.042	20	0		AAADRM
CC[C@@H](CO)NC(=O)C(=O)[O-]	58862455	486761711	/nfs/dbraw/zinc/76/17/11/486761711.db2.gz	WRTUNXUONKWESG-BYPYZUCNSA-N	-1	0	161.157	-1.042	20	0		AAADRM
O=C([O-])C(=O)N1CCn2nncc2C1	83909664	486849372	/nfs/dbraw/zinc/84/93/72/486849372.db2.gz	LTTHWWIADDSWOV-UHFFFAOYSA-N	-1	0	196.166	-1.295	20	0		AAADRM
Cc1n[nH]c(C(=O)NCC(N)=O)c1[O-]	676691599	486867019	/nfs/dbraw/zinc/86/70/19/486867019.db2.gz	QLWDFJQIALRCAE-UHFFFAOYSA-N	-1	0	198.182	-1.361	20	0		AAADRM
COCC(=O)NCCOCC(=O)[O-]	86433478	486880412	/nfs/dbraw/zinc/88/04/12/486880412.db2.gz	WYRVPYQRDHMEPQ-UHFFFAOYSA-N	-1	0	191.183	-1.150	20	0		AAADRM
O=C([O-])C(=O)N[C@@H]1CCOC1	87789074	486903963	/nfs/dbraw/zinc/90/39/63/486903963.db2.gz	LSHTYIOZWSXYTF-SCSAIBSYSA-N	-1	0	159.141	-1.024	20	0		AAADRM
O=C([O-])CNC(=O)[C@H]1CNC(=O)C1	122997737	486938317	/nfs/dbraw/zinc/93/83/17/486938317.db2.gz	QIVPUMNYTCANKC-SCSAIBSYSA-N	-1	0	186.167	-1.677	20	0		AAADRM
O=C([O-])CNC(=O)[C@@H]1CNC(=O)C1	122997547	486938955	/nfs/dbraw/zinc/93/89/55/486938955.db2.gz	QIVPUMNYTCANKC-BYPYZUCNSA-N	-1	0	186.167	-1.677	20	0		AAADRM
COC[C@H](OC)C(=O)NCC(=O)[O-]	143937798	486949508	/nfs/dbraw/zinc/94/95/08/486949508.db2.gz	LMZYNJXHZMFCBP-YFKPBYRVSA-N	-1	0	191.183	-1.151	20	0		AAADRM
COC[C@@H](OC)C(=O)NCC(=O)[O-]	143937593	486949855	/nfs/dbraw/zinc/94/98/55/486949855.db2.gz	LMZYNJXHZMFCBP-RXMQYKEDSA-N	-1	0	191.183	-1.151	20	0		AAADRM
COCCn1[n-]c(C)c(C(N)=O)c1=O	679462206	486963239	/nfs/dbraw/zinc/96/32/39/486963239.db2.gz	SSTPQGGYFNTNLG-ZCFIWIBFSA-N	-1	0	199.210	-1.048	20	0		AAADRM
COCCn1[n-]c(C)c(C(N)=O)c1=O	679462203	486963250	/nfs/dbraw/zinc/96/32/50/486963250.db2.gz	SSTPQGGYFNTNLG-LURJTMIESA-N	-1	0	199.210	-1.048	20	0		AAADRM
CNS(=O)(=O)NCCCC(=O)[O-]	160274065	486974395	/nfs/dbraw/zinc/97/43/95/486974395.db2.gz	OBHNJIOZJSRTLI-UHFFFAOYSA-N	-1	0	196.228	-1.095	20	0		AAADRM
CNS(=O)(=O)NC[C@@H](C)C(=O)[O-]	160335995	486974721	/nfs/dbraw/zinc/97/47/21/486974721.db2.gz	NZZXLRXNVCLOAY-SCSAIBSYSA-N	-1	0	196.228	-1.239	20	0		AAADRM
CNS(=O)(=O)NC[C@H](C)C(=O)[O-]	160335893	486974903	/nfs/dbraw/zinc/97/49/03/486974903.db2.gz	NZZXLRXNVCLOAY-BYPYZUCNSA-N	-1	0	196.228	-1.239	20	0		AAADRM
CCCNS(=O)(=O)NCC(=O)[O-]	160271735	486974948	/nfs/dbraw/zinc/97/49/48/486974948.db2.gz	PHVSDCIESBGSMC-UHFFFAOYSA-N	-1	0	196.228	-1.095	20	0		AAADRM
O=C([O-])C(=O)N1C[C@@H]2[C@@H](CO)[C@@H]2C1	306441195	487156446	/nfs/dbraw/zinc/15/64/46/487156446.db2.gz	IUCMAOHJWYZKGP-FMCRUOTFSA-N	-1	0	185.179	-1.232	20	0		AAADRM
CC[C@H](O)CNC(=O)C(=O)[O-]	307726463	487190345	/nfs/dbraw/zinc/19/03/45/487190345.db2.gz	DAPDEUWSPALNGT-BYPYZUCNSA-N	-1	0	161.157	-1.042	20	0		AAADRM
CN(C(=O)C(N)=O)C(C)(C)C(=O)[O-]	1597991746	990097650	/nfs/dbraw/zinc/09/76/50/990097650.db2.gz	VOSIGZDPDCWMDV-UHFFFAOYSA-N	-1	0	188.183	-1.207	20	0		AAADRM
C[C@H]1C(=O)NCCN1C(=O)C(=O)[O-]	82476221	582490607	/nfs/dbraw/zinc/49/06/07/582490607.db2.gz	SKVSIPFEAZLGGK-BYPYZUCNSA-N	-1	0	186.167	-1.582	20	0		AAADRM
C[C@@H]1C(=O)NCCN1C(=O)C(=O)[O-]	82476220	582490727	/nfs/dbraw/zinc/49/07/27/582490727.db2.gz	SKVSIPFEAZLGGK-SCSAIBSYSA-N	-1	0	186.167	-1.582	20	0		AAADRM
CNC(=O)CCCNC(=O)C(=O)[O-]	393707281	582493016	/nfs/dbraw/zinc/49/30/16/582493016.db2.gz	XSAHDRLUYHMTNM-UHFFFAOYSA-N	-1	0	188.183	-1.287	20	0		AAADRM
COC[C@H](CCO)NC(=O)C(=O)[O-]	393712258	582494086	/nfs/dbraw/zinc/49/40/86/582494086.db2.gz	BNVXNUSPZWAMRE-YFKPBYRVSA-N	-1	0	191.183	-1.415	20	0		AAADRM
CNC(=O)Cn1cc(N)c(C(=O)[O-])n1	229717399	582494584	/nfs/dbraw/zinc/49/45/84/582494584.db2.gz	VKSQRLFPDLJVKZ-UHFFFAOYSA-N	-1	0	198.182	-1.091	20	0		AAADRM
O=C([O-])C(=O)N1CCn2ncnc2C1	306241942	582519196	/nfs/dbraw/zinc/51/91/96/582519196.db2.gz	IFGQHFZLYOJNPC-UHFFFAOYSA-N	-1	0	196.166	-1.295	20	0		AAADRM
O=C([O-])NCCn1ncnn1	143050114	582535534	/nfs/dbraw/zinc/53/55/34/582535534.db2.gz	BGCQSEDSZNZOPB-UHFFFAOYSA-N	-1	0	157.133	-1.059	20	0		AAADRM
CNC(=S)NCC(=O)[N-]OC	899575378	582562897	/nfs/dbraw/zinc/56/28/97/582562897.db2.gz	LEONKDXKRVKDQP-UHFFFAOYSA-N	-1	0	177.229	-1.242	20	0		AAADRM
CO[N-]C(=O)[C@@H]1OCCN(C)C1=O	900104532	582568722	/nfs/dbraw/zinc/56/87/22/582568722.db2.gz	PFXJYTKAEBZIOT-YFKPBYRVSA-N	-1	0	188.183	-1.479	20	0		AAADRM
CO[N-]C(=O)[C@H]1OCCN(C)C1=O	900104531	582568724	/nfs/dbraw/zinc/56/87/24/582568724.db2.gz	PFXJYTKAEBZIOT-RXMQYKEDSA-N	-1	0	188.183	-1.479	20	0		AAADRM
O=C([O-])CNC(=O)[C@H]1C[C@@H](O)C1	901432191	582585863	/nfs/dbraw/zinc/58/58/63/582585863.db2.gz	UFNNIHNLFXTHTL-SYDPRGILSA-N	-1	0	173.168	-1.042	20	0		AAADRM
CS(=O)(=O)NC[C@H](F)C(=O)[O-]	903034890	582621242	/nfs/dbraw/zinc/62/12/42/582621242.db2.gz	DMTAQYSURCAWNU-VKHMYHEASA-N	-1	0	185.176	-1.042	20	0		AAADRM
COC(=O)CC(=O)[N-]OCCO	907482283	582660703	/nfs/dbraw/zinc/66/07/03/582660703.db2.gz	DONREOWKMKTYEC-UHFFFAOYSA-N	-1	0	177.156	-1.410	20	0		AAADRM
COC(=O)CNC(=O)c1cc(=O)[nH][n-]1	732260086	582675337	/nfs/dbraw/zinc/67/53/37/582675337.db2.gz	OFQLJUXDQZQKAY-UHFFFAOYSA-N	-1	0	199.166	-1.849	20	0		AAADRM
COCCN(C)C(=O)c1cc(=O)[nH][n-]1	732274037	582675587	/nfs/dbraw/zinc/67/55/87/582675587.db2.gz	AYMFKAUXYSTLGQ-UHFFFAOYSA-N	-1	0	199.210	-1.033	20	0		AAADRM
COC[C@@H](CCO)NC(=O)C(=O)[O-]	393712257	582675957	/nfs/dbraw/zinc/67/59/57/582675957.db2.gz	BNVXNUSPZWAMRE-RXMQYKEDSA-N	-1	0	191.183	-1.415	20	0		AAADRM
CCn1[n-]nnc1=NC(N)=O	888345180	582690508	/nfs/dbraw/zinc/69/05/08/582690508.db2.gz	RUUDGNAPLMRQDQ-UHFFFAOYSA-N	-1	0	156.149	-1.395	20	0		AAADRM
CN1CN(CC(=O)[O-])CC1=O	820631127	582691544	/nfs/dbraw/zinc/69/15/44/582691544.db2.gz	PJAZNRFYFNEQRV-UHFFFAOYSA-N	-1	0	158.157	-1.198	20	0		AAADRM
O=C([O-])CNS(=O)(=O)NC1CC1	164683481	582705180	/nfs/dbraw/zinc/70/51/80/582705180.db2.gz	VGCPWSVWJHCTFJ-UHFFFAOYSA-N	-1	0	194.212	-1.343	20	0		AAADRM
NC(=O)Cn1cc(N)c(C(=O)[O-])n1	229714661	582706393	/nfs/dbraw/zinc/70/63/93/582706393.db2.gz	MWRGSYNGILEUFH-UHFFFAOYSA-N	-1	0	184.155	-1.351	20	0		AAADRM
CC(C)(NC(=O)CC(N)=O)C(=O)[O-]	737596105	582713624	/nfs/dbraw/zinc/71/36/24/582713624.db2.gz	IZXWSOXFDPVUKM-UHFFFAOYSA-N	-1	0	188.183	-1.159	20	0		AAADRM
C[C@H](NC(=O)C(=O)[O-])C(=O)N(C)C	42576426	582713961	/nfs/dbraw/zinc/71/39/61/582713961.db2.gz	ZAGRHMGQBBJFLZ-BYPYZUCNSA-N	-1	0	188.183	-1.336	20	0		AAADRM
C[C@@H](CCO)NC(=O)c1cc(=O)[nH][n-]1	746301774	582746045	/nfs/dbraw/zinc/74/60/45/582746045.db2.gz	RQRPCKWHUYRPNS-YFKPBYRVSA-N	-1	0	199.210	-1.251	20	0		AAADRM
C[C@H](CCO)NC(=O)c1cc(=O)[nH][n-]1	746301772	582746257	/nfs/dbraw/zinc/74/62/57/582746257.db2.gz	RQRPCKWHUYRPNS-RXMQYKEDSA-N	-1	0	199.210	-1.251	20	0		AAADRM
O=C(N[C@H]1CCOC1)c1cc(=O)[nH][n-]1	752647458	582770587	/nfs/dbraw/zinc/77/05/87/582770587.db2.gz	WSFFRXFDPLQCJN-YFKPBYRVSA-N	-1	0	197.194	-1.233	20	0		AAADRM
O=C(N[C@@H]1CCOC1)c1cc(=O)[nH][n-]1	752647427	582771006	/nfs/dbraw/zinc/77/10/06/582771006.db2.gz	WSFFRXFDPLQCJN-RXMQYKEDSA-N	-1	0	197.194	-1.233	20	0		AAADRM
CCN(CCO)C(=O)c1cc(=O)[nH][n-]1	756752716	582793665	/nfs/dbraw/zinc/79/36/65/582793665.db2.gz	IKOJBTVCKKHCIW-UHFFFAOYSA-N	-1	0	199.210	-1.297	20	0		AAADRM
C[C@H](O)CCNC(=O)c1cc(=O)[nH][n-]1	757905216	582797758	/nfs/dbraw/zinc/79/77/58/582797758.db2.gz	SDJZNCBDCPGTGY-YFKPBYRVSA-N	-1	0	199.210	-1.251	20	0		AAADRM
CC(C)(NC(=O)C(N)=O)C(=O)[O-]	1590840997	990710827	/nfs/dbraw/zinc/71/08/27/990710827.db2.gz	WTWKQFRADHNFAE-UHFFFAOYSA-N	-1	0	174.156	-1.549	20	0		AAADRM
CC1(O)CN(C(=O)c2cc(=O)[nH][n-]2)C1	807493476	582956789	/nfs/dbraw/zinc/95/67/89/582956789.db2.gz	JLVMFXZQNDIOPI-UHFFFAOYSA-N	-1	0	197.194	-1.545	20	0		AAADRM
COC[C@@](C)(O)C(=O)NCC(=O)[O-]	818530580	583007514	/nfs/dbraw/zinc/00/75/14/583007514.db2.gz	OBVRRLPFJQOGSW-SSDOTTSWSA-N	-1	0	191.183	-1.415	20	0		AAADRM
COC[C@](C)(O)C(=O)NCC(=O)[O-]	818530585	583008276	/nfs/dbraw/zinc/00/82/76/583008276.db2.gz	OBVRRLPFJQOGSW-ZETCQYMHSA-N	-1	0	191.183	-1.415	20	0		AAADRM
Nc1nonc1C(=O)OCC(=O)[O-]	819135099	583011245	/nfs/dbraw/zinc/01/12/45/583011245.db2.gz	CERJXYARVMYCJQ-UHFFFAOYSA-N	-1	0	187.111	-1.107	20	0		AAADRM
CC(=O)NOCC(=O)NCC(=O)[O-]	819789059	583015448	/nfs/dbraw/zinc/01/54/48/583015448.db2.gz	VQPKBFRFWLCWMF-UHFFFAOYSA-N	-1	0	190.155	-1.745	20	0		AAADRM
CCNC(=O)CC(=O)NCC(=O)[O-]	820354569	583020236	/nfs/dbraw/zinc/02/02/36/583020236.db2.gz	ZFGOWNPZRLZBOB-UHFFFAOYSA-N	-1	0	188.183	-1.287	20	0		AAADRM
CC[S@@](=O)CC(=O)NCC(=O)[O-]	820405701	583020492	/nfs/dbraw/zinc/02/04/92/583020492.db2.gz	QTVFVFQHOIKFMP-GFCCVEGCSA-N	-1	0	193.224	-1.044	20	0		AAADRM
CC[S@](=O)CC(=O)NCC(=O)[O-]	820405702	583020910	/nfs/dbraw/zinc/02/09/10/583020910.db2.gz	QTVFVFQHOIKFMP-LBPRGKRZSA-N	-1	0	193.224	-1.044	20	0		AAADRM
CCO[N-]C(=O)[C@@H]1CC(=O)N1	820517846	583022583	/nfs/dbraw/zinc/02/25/83/583022583.db2.gz	MHXZBNQOILJGLQ-BYPYZUCNSA-N	-1	0	158.157	-1.057	20	0		AAADRM
CCO[N-]C(=O)[C@H]1CC(=O)N1	820517847	583022407	/nfs/dbraw/zinc/02/24/07/583022407.db2.gz	MHXZBNQOILJGLQ-SCSAIBSYSA-N	-1	0	158.157	-1.057	20	0		AAADRM
COC[C@@H](O)C(=O)OCC(=O)[O-]	820711015	583024196	/nfs/dbraw/zinc/02/41/96/583024196.db2.gz	XZLJLIMMBGVXEL-SCSAIBSYSA-N	-1	0	178.140	-1.379	20	0		AAADRM
COC[C@H](O)C(=O)OCC(=O)[O-]	820710992	583024364	/nfs/dbraw/zinc/02/43/64/583024364.db2.gz	XZLJLIMMBGVXEL-BYPYZUCNSA-N	-1	0	178.140	-1.379	20	0		AAADRM
CON(C)CC(=O)NCC(=O)[O-]	820749174	583024711	/nfs/dbraw/zinc/02/47/11/583024711.db2.gz	HHWQNNJYLZWAEU-UHFFFAOYSA-N	-1	0	176.172	-1.320	20	0		AAADRM
CO[N-]C(=O)[C@@H]1CC(=O)N1	820844621	583025164	/nfs/dbraw/zinc/02/51/64/583025164.db2.gz	JPXNVUFQCOEBMJ-VKHMYHEASA-N	-1	0	144.130	-1.448	20	0		AAADRM
CO[N-]C(=O)[C@H]1CC(=O)N1	820844617	583025262	/nfs/dbraw/zinc/02/52/62/583025262.db2.gz	JPXNVUFQCOEBMJ-GSVOUGTGSA-N	-1	0	144.130	-1.448	20	0		AAADRM
CO[N-]C(=O)C1(n2cnnn2)CC1	820844778	583025332	/nfs/dbraw/zinc/02/53/32/583025332.db2.gz	MQDRRSNBPYGYCV-UHFFFAOYSA-N	-1	0	183.171	-1.160	20	0		AAADRM
Cc1nnnn1CC(=O)NCC(=O)[O-]	821225169	583027303	/nfs/dbraw/zinc/02/73/03/583027303.db2.gz	UGFVMZXMQOQBEU-UHFFFAOYSA-N	-1	0	199.170	-1.818	20	0		AAADRM
O=C([O-])CNC(=O)CSCCO	821535246	583030450	/nfs/dbraw/zinc/03/04/50/583030450.db2.gz	VKXKIXDEACGIKN-UHFFFAOYSA-N	-1	0	193.224	-1.087	20	0		AAADRM
CN(CC(=O)N1CC(O)C1)C(=O)[O-]	828091232	583056769	/nfs/dbraw/zinc/05/67/69/583056769.db2.gz	WPTMLYAYRLOPIV-UHFFFAOYSA-N	-1	0	188.183	-1.201	20	0		AAADRM
COCCO[N-]C(=O)[C@@H]1CC(=O)N1	829678228	583063394	/nfs/dbraw/zinc/06/33/94/583063394.db2.gz	AYGUBQAOIHKMFQ-YFKPBYRVSA-N	-1	0	188.183	-1.431	20	0		AAADRM
COCCO[N-]C(=O)[C@H]1CC(=O)N1	829678227	583063773	/nfs/dbraw/zinc/06/37/73/583063773.db2.gz	AYGUBQAOIHKMFQ-RXMQYKEDSA-N	-1	0	188.183	-1.431	20	0		AAADRM
CCN(CC(=O)[O-])C(=O)CC(N)=O	829624091	583064054	/nfs/dbraw/zinc/06/40/54/583064054.db2.gz	MRKGXEAMFUSCPI-UHFFFAOYSA-N	-1	0	188.183	-1.205	20	0		AAADRM
NS(=O)(=O)NC1CN(C(=O)[O-])C1	831246892	583072217	/nfs/dbraw/zinc/07/22/17/583072217.db2.gz	ULWCQNQZELBHGX-UHFFFAOYSA-N	-1	0	195.200	-1.858	20	0		AAADRM
CO[N-]C(=O)CNC(=O)c1ccn[nH]1	832773212	583080683	/nfs/dbraw/zinc/08/06/83/583080683.db2.gz	FOPSQIYSXHWGNG-UHFFFAOYSA-N	-1	0	198.182	-1.183	20	0		AAADRM
O=C([N-]OCCO)[C@H](O)C1CC1	832405512	583077783	/nfs/dbraw/zinc/07/77/83/583077783.db2.gz	KHFJMJWTMOIUHU-ZCFIWIBFSA-N	-1	0	175.184	-1.203	20	0		AAADRM
O=C([N-]OCCO)[C@@H](O)C1CC1	832405511	583078293	/nfs/dbraw/zinc/07/82/93/583078293.db2.gz	KHFJMJWTMOIUHU-LURJTMIESA-N	-1	0	175.184	-1.203	20	0		AAADRM
O=C([O-])NCCC(=O)N1CC(O)C1	832596214	583078643	/nfs/dbraw/zinc/07/86/43/583078643.db2.gz	TUMSSQRKPSKBNL-UHFFFAOYSA-N	-1	0	188.183	-1.153	20	0		AAADRM
CO[N-]C(=O)CNC(=O)C(C)(C)O	832758140	583080064	/nfs/dbraw/zinc/08/00/64/583080064.db2.gz	UDVHDJLCZMMANV-UHFFFAOYSA-N	-1	0	190.199	-1.449	20	0		AAADRM
CO[N-]C(=O)CNC(=O)c1ncc[nH]1	832748189	583080173	/nfs/dbraw/zinc/08/01/73/583080173.db2.gz	BSMYUDYSEJVOTC-UHFFFAOYSA-N	-1	0	198.182	-1.183	20	0		AAADRM
CO[N-]C(=O)CNC(=O)[C@@H](C)OC	832770229	583080296	/nfs/dbraw/zinc/08/02/96/583080296.db2.gz	UOXNYQCPXBNNPV-RXMQYKEDSA-N	-1	0	190.199	-1.185	20	0		AAADRM
CCOCC(=O)NCC(=O)[N-]OC	832779044	583080391	/nfs/dbraw/zinc/08/03/91/583080391.db2.gz	OCZHUOMSEHXWLO-UHFFFAOYSA-N	-1	0	190.199	-1.183	20	0		AAADRM
CO[N-]C(=O)CNC(=O)c1cnc[nH]1	832767076	583080566	/nfs/dbraw/zinc/08/05/66/583080566.db2.gz	TYYDOWOEXGHTST-UHFFFAOYSA-N	-1	0	198.182	-1.183	20	0		AAADRM
COCCC(=O)NCC(=O)[N-]OC	832769337	583080741	/nfs/dbraw/zinc/08/07/41/583080741.db2.gz	DLTYEWWFSKTAJV-UHFFFAOYSA-N	-1	0	190.199	-1.183	20	0		AAADRM
CO[N-]C(=O)CNC(=O)c1cn[nH]c1	832773662	583080858	/nfs/dbraw/zinc/08/08/58/583080858.db2.gz	YDBBNTPPHSQOKH-UHFFFAOYSA-N	-1	0	198.182	-1.183	20	0		AAADRM
CO[N-]C(=O)CNC(=O)[C@H](C)OC	832770230	583080981	/nfs/dbraw/zinc/08/09/81/583080981.db2.gz	UOXNYQCPXBNNPV-YFKPBYRVSA-N	-1	0	190.199	-1.185	20	0		AAADRM
NC(=O)CN1CC[C@@](F)(C(=O)[O-])C1	833082129	583081511	/nfs/dbraw/zinc/08/15/11/583081511.db2.gz	WALCVBCFEBKVRP-ZETCQYMHSA-N	-1	0	190.174	-1.030	20	0		AAADRM
NC(=O)CN1CC[C@](F)(C(=O)[O-])C1	833082119	583081728	/nfs/dbraw/zinc/08/17/28/583081728.db2.gz	WALCVBCFEBKVRP-SSDOTTSWSA-N	-1	0	190.174	-1.030	20	0		AAADRM
CC(C)(O)CO[N-]C(=O)CO	834622473	583086630	/nfs/dbraw/zinc/08/66/30/583086630.db2.gz	ZLQPLYYLKSKCDZ-UHFFFAOYSA-N	-1	0	163.173	-1.203	20	0		AAADRM
CCO[N-]C(=O)CNC(=O)NOC	845537365	583149957	/nfs/dbraw/zinc/14/99/57/583149957.db2.gz	JHOZSCIFAMQUPD-UHFFFAOYSA-N	-1	0	191.187	-1.085	20	0		AAADRM
CCO[N-]C(=O)CNC(=O)COC	846499445	583154291	/nfs/dbraw/zinc/15/42/91/583154291.db2.gz	RKDPXFPYTJIGHR-UHFFFAOYSA-N	-1	0	190.199	-1.183	20	0		AAADRM
CCO[N-]C(=O)CNC(=O)[C@@H](C)O	846489888	583154421	/nfs/dbraw/zinc/15/44/21/583154421.db2.gz	FMEUOYASGSQVDW-RXMQYKEDSA-N	-1	0	190.199	-1.449	20	0		AAADRM
CCO[N-]C(=O)CNC(=O)[C@H](C)O	846489892	583154608	/nfs/dbraw/zinc/15/46/08/583154608.db2.gz	FMEUOYASGSQVDW-YFKPBYRVSA-N	-1	0	190.199	-1.449	20	0		AAADRM
O=C(O[C@H]1CNOC1)c1cc(=O)[nH][n-]1	848060729	583165691	/nfs/dbraw/zinc/16/56/91/583165691.db2.gz	SNGPXVMOLAGXFM-BYPYZUCNSA-N	-1	0	199.166	-1.691	20	0		AAADRM
CCO[N-]C(=O)CN=c1nc[nH]n1C	853712223	583229952	/nfs/dbraw/zinc/22/99/52/583229952.db2.gz	GWWZDQFBWKVCRW-UHFFFAOYSA-N	-1	0	199.214	-1.283	20	0		AAADRM
NC(=O)CC(=O)NCC(=O)[O-]	118567988	583294525	/nfs/dbraw/zinc/29/45/25/583294525.db2.gz	DFTVWUXERLSMMM-UHFFFAOYSA-N	-1	0	160.129	-1.937	20	0		AAADRM
O=C([O-])CNC(=O)CCn1ccnn1	20258570	583380671	/nfs/dbraw/zinc/38/06/71/583380671.db2.gz	LQVVEZFCVUNWMX-UHFFFAOYSA-N	-1	0	198.182	-1.131	20	0		AAADRM
O=C([O-])CCNC(=O)Cn1cncn1	20258625	583380679	/nfs/dbraw/zinc/38/06/79/583380679.db2.gz	VBIBKOWTQALPEZ-UHFFFAOYSA-N	-1	0	198.182	-1.131	20	0		AAADRM
C[C@H](NC(=O)Cn1cncn1)C(=O)[O-]	20258729	583380774	/nfs/dbraw/zinc/38/07/74/583380774.db2.gz	AFBXUARNSPOERO-YFKPBYRVSA-N	-1	0	198.182	-1.133	20	0		AAADRM
O=C([O-])CNC(=O)CCn1cncn1	20258579	583381110	/nfs/dbraw/zinc/38/11/10/583381110.db2.gz	PUYUWYVIFYYFAR-UHFFFAOYSA-N	-1	0	198.182	-1.131	20	0		AAADRM
CC(C)OCC(=O)[N-]OCC(N)=O	125415417	583384213	/nfs/dbraw/zinc/38/42/13/583384213.db2.gz	NKOBGEGBMDMCDZ-UHFFFAOYSA-N	-1	0	190.199	-1.056	20	0		AAADRM
CCC(=O)N[C@@H](CO)C(=O)[O-]	22148269	583394165	/nfs/dbraw/zinc/39/41/65/583394165.db2.gz	RGFPJYGHDYJTLP-BYPYZUCNSA-N	-1	0	161.157	-1.042	20	0		AAADRM
COC(=O)CCCO[N-]C(=O)CO	888816263	583433099	/nfs/dbraw/zinc/43/30/99/583433099.db2.gz	CWENUPPNIKELMG-UHFFFAOYSA-N	-1	0	191.183	-1.020	20	0		AAADRM
CO[N-]C(=O)[C@@H]1CC(=O)NC(=O)N1	214532082	583464769	/nfs/dbraw/zinc/46/47/69/583464769.db2.gz	IOJYOFAKMSABIS-VKHMYHEASA-N	-1	0	187.155	-1.738	20	0		AAADRM
CS(=O)(=O)[C@@]1(C(=O)[O-])C[C@@H]1CO	132815478	583469519	/nfs/dbraw/zinc/46/95/19/583469519.db2.gz	YPEDSAINAMWEND-XINAWCOVSA-N	-1	0	194.208	-1.133	20	0		AAADRM
CS(=O)(=O)[C@@]1(C(=O)[O-])C[C@H]1CO	132815915	583469561	/nfs/dbraw/zinc/46/95/61/583469561.db2.gz	YPEDSAINAMWEND-NJGYIYPDSA-N	-1	0	194.208	-1.133	20	0		AAADRM
CS(=O)(=O)[C@]1(C(=O)[O-])C[C@@H]1CO	132815257	583469567	/nfs/dbraw/zinc/46/95/67/583469567.db2.gz	YPEDSAINAMWEND-INEUFUBQSA-N	-1	0	194.208	-1.133	20	0		AAADRM
CS(=O)(=O)[C@]1(C(=O)[O-])C[C@H]1CO	132815698	583469588	/nfs/dbraw/zinc/46/95/88/583469588.db2.gz	YPEDSAINAMWEND-UJURSFKZSA-N	-1	0	194.208	-1.133	20	0		AAADRM
CCCOCC(=O)[N-]OCC(N)=O	221928273	583507469	/nfs/dbraw/zinc/50/74/69/583507469.db2.gz	UZBFQHAXEVMWNN-UHFFFAOYSA-N	-1	0	190.199	-1.054	20	0		AAADRM
CS(=O)(=O)CC(=O)OCC(=O)[O-]	1599747726	991950586	/nfs/dbraw/zinc/95/05/86/991950586.db2.gz	DNPWVHJDKIAPTN-UHFFFAOYSA-N	-1	0	196.180	-1.341	20	0		AAADRM
O=C(Cn1cnnn1)Nc1nn[n-]n1	709778167	1443429478	/nfs/dbraw/zinc/42/94/78/1443429478.db2.gz	SNYDOGWJZAXMRA-UHFFFAOYSA-N	-1	0	195.146	-2.175	20	0		AAADRM
C[C@@H](CC(N)=O)C(=O)Nc1nn[n-]n1	1147751980	1443460477	/nfs/dbraw/zinc/46/04/77/1443460477.db2.gz	KNNFMIKBQCUKPL-VKHMYHEASA-N	-1	0	198.186	-1.350	20	0		AAADRM
CN1C(=O)CN=C1NC(=O)CC(=O)[O-]	1598553547	993029776	/nfs/dbraw/zinc/02/97/76/993029776.db2.gz	UFGVEZLKTRXVST-UHFFFAOYSA-N	-1	0	199.166	-1.595	20	0		AAADRM
C[C@H](CO)N(C)C(=O)C(=O)[O-]	124503138	490030482	/nfs/dbraw/zinc/03/04/82/490030482.db2.gz	PQCMRLSCZAXLPV-SCSAIBSYSA-N	-1	0	161.157	-1.090	20	0		AAADRM
C[C@@H](CO)N(C)C(=O)C(=O)[O-]	124502908	490030533	/nfs/dbraw/zinc/03/05/33/490030533.db2.gz	PQCMRLSCZAXLPV-BYPYZUCNSA-N	-1	0	161.157	-1.090	20	0		AAADRM
CN(CCCO)C(=O)C(=O)[O-]	300782985	490101338	/nfs/dbraw/zinc/10/13/38/490101338.db2.gz	VPDCDUXVYZHMLV-UHFFFAOYSA-N	-1	0	161.157	-1.088	20	0		AAADRM
CN(CCOCCO)C(=O)C(=O)[O-]	300990370	490113404	/nfs/dbraw/zinc/11/34/04/490113404.db2.gz	FQLPSFOTJCXFOU-UHFFFAOYSA-N	-1	0	191.183	-1.462	20	0		AAADRM
Cc1[n-]n(C)c(=O)c1C(N)=O	606245349	490163933	/nfs/dbraw/zinc/16/39/33/490163933.db2.gz	VPLUUCPZYQZAFL-BYPYZUCNSA-N	-1	0	155.157	-1.064	20	0		AAADRM
Cc1[n-]n(C)c(=O)c1C(N)=O	606245350	490164408	/nfs/dbraw/zinc/16/44/08/490164408.db2.gz	VPLUUCPZYQZAFL-SCSAIBSYSA-N	-1	0	155.157	-1.064	20	0		AAADRM
CNC(=O)C(=O)N[C@@H](C)CC(=O)[O-]	1598629770	994155471	/nfs/dbraw/zinc/15/54/71/994155471.db2.gz	DJMFVTBWMBZTNI-BYPYZUCNSA-N	-1	0	188.183	-1.288	20	0		AAADRM
CNC(=O)C(=O)NC[C@@H](C)C(=O)[O-]	1598630995	994174301	/nfs/dbraw/zinc/17/43/01/994174301.db2.gz	WKPKATVDFMLVGR-SCSAIBSYSA-N	-1	0	188.183	-1.431	20	0		AAADRM
CNC(=O)C(=O)NC[C@H](C)C(=O)[O-]	1598630994	994174307	/nfs/dbraw/zinc/17/43/07/994174307.db2.gz	WKPKATVDFMLVGR-BYPYZUCNSA-N	-1	0	188.183	-1.431	20	0		AAADRM
CN1CCN(C(=O)C(=O)[O-])CC1=O	82775019	491022735	/nfs/dbraw/zinc/02/27/35/491022735.db2.gz	ZWZPUSYIUFEBAL-UHFFFAOYSA-N	-1	0	186.167	-1.628	20	0		AAADRM
O=C([O-])C(=O)N1CCn2cnnc2C1	81528832	491021618	/nfs/dbraw/zinc/02/16/18/491021618.db2.gz	GRXZTCGGFZSQMI-UHFFFAOYSA-N	-1	0	196.166	-1.295	20	0		AAADRM
CN1C[C@H](NC(=O)C(=O)[O-])CC1=O	83940183	491025697	/nfs/dbraw/zinc/02/56/97/491025697.db2.gz	WFXZMOSIGMESMV-SCSAIBSYSA-N	-1	0	186.167	-1.582	20	0		AAADRM
CN1C[C@@H](NC(=O)C(=O)[O-])CC1=O	83940184	491025736	/nfs/dbraw/zinc/02/57/36/491025736.db2.gz	WFXZMOSIGMESMV-BYPYZUCNSA-N	-1	0	186.167	-1.582	20	0		AAADRM
CCN(C)C(=O)CNC(=O)C(=O)[O-]	83930013	491025790	/nfs/dbraw/zinc/02/57/90/491025790.db2.gz	KWIQWSMNEBKFSD-UHFFFAOYSA-N	-1	0	188.183	-1.335	20	0		AAADRM
Cn1cc(CNC(=O)C(=O)[O-])nn1	83957443	491025824	/nfs/dbraw/zinc/02/58/24/491025824.db2.gz	HTOHVFZDUSHSSR-UHFFFAOYSA-N	-1	0	184.155	-1.484	20	0		AAADRM
CS(=O)(=O)NCCOCC(=O)[O-]	86433593	491028992	/nfs/dbraw/zinc/02/89/92/491028992.db2.gz	KXJIKGIMQLNXOO-UHFFFAOYSA-N	-1	0	197.212	-1.363	20	0		AAADRM
O=C([O-])C(=O)N[C@H]1CCOC1	87789076	491032509	/nfs/dbraw/zinc/03/25/09/491032509.db2.gz	LSHTYIOZWSXYTF-BYPYZUCNSA-N	-1	0	159.141	-1.024	20	0		AAADRM
CN(C(=O)C(=O)[O-])[C@@H]1CCNC1=O	306459464	491051517	/nfs/dbraw/zinc/05/15/17/491051517.db2.gz	DMVXBGMPDJKGEU-SCSAIBSYSA-N	-1	0	186.167	-1.582	20	0		AAADRM
CN(C(=O)C(=O)[O-])[C@H]1CCNC1=O	306459448	491051548	/nfs/dbraw/zinc/05/15/48/491051548.db2.gz	DMVXBGMPDJKGEU-BYPYZUCNSA-N	-1	0	186.167	-1.582	20	0		AAADRM
O=C([O-])C(=O)N1C[C@@H](O)C[C@@H]1CO	306598531	491053819	/nfs/dbraw/zinc/05/38/19/491053819.db2.gz	XRFSFWVZTJYNHU-UHNVWZDZSA-N	-1	0	189.167	-1.975	20	0		AAADRM
O=C([O-])C(=O)N1C[C@@H](O)C[C@H]1CO	306598533	491053860	/nfs/dbraw/zinc/05/38/60/491053860.db2.gz	XRFSFWVZTJYNHU-WHFBIAKZSA-N	-1	0	189.167	-1.975	20	0		AAADRM
O=C([O-])C(=O)N1C[C@H](O)C[C@@H]1CO	306598529	491053870	/nfs/dbraw/zinc/05/38/70/491053870.db2.gz	XRFSFWVZTJYNHU-RFZPGFLSSA-N	-1	0	189.167	-1.975	20	0		AAADRM
Cn1nnc(CNC(=O)C(=O)[O-])n1	306952000	491057020	/nfs/dbraw/zinc/05/70/20/491057020.db2.gz	GTWUUDQZWXSNEV-UHFFFAOYSA-N	-1	0	185.143	-2.089	20	0		AAADRM
O=C([O-])C(=O)N1CC(=O)N(C2CC2)C1	307213094	491059576	/nfs/dbraw/zinc/05/95/76/491059576.db2.gz	WUBNJGSAIBUIKX-UHFFFAOYSA-N	-1	0	198.178	-1.138	20	0		AAADRM
CCN1CN(C(=O)C(=O)[O-])CC1=O	307351723	491060945	/nfs/dbraw/zinc/06/09/45/491060945.db2.gz	QNBGOEUHJMTRBC-UHFFFAOYSA-N	-1	0	186.167	-1.281	20	0		AAADRM
C[C@H](O)CCNC(=O)C(=O)[O-]	307620267	491065255	/nfs/dbraw/zinc/06/52/55/491065255.db2.gz	IJDBWNJUKFNKFR-BYPYZUCNSA-N	-1	0	161.157	-1.042	20	0		AAADRM
C[C@@H](O)CCNC(=O)C(=O)[O-]	307620268	491065326	/nfs/dbraw/zinc/06/53/26/491065326.db2.gz	IJDBWNJUKFNKFR-SCSAIBSYSA-N	-1	0	161.157	-1.042	20	0		AAADRM
C[C@H](CCO)NC(=O)C(=O)[O-]	307621391	491065497	/nfs/dbraw/zinc/06/54/97/491065497.db2.gz	BZUUFMKVFZXQOF-SCSAIBSYSA-N	-1	0	161.157	-1.042	20	0		AAADRM
C[C@@H](CCO)NC(=O)C(=O)[O-]	307621389	491065554	/nfs/dbraw/zinc/06/55/54/491065554.db2.gz	BZUUFMKVFZXQOF-BYPYZUCNSA-N	-1	0	161.157	-1.042	20	0		AAADRM
C[C@H](CO)CNC(=O)C(=O)[O-]	307627119	491065648	/nfs/dbraw/zinc/06/56/48/491065648.db2.gz	IJEKJPBXIFQURI-BYPYZUCNSA-N	-1	0	161.157	-1.184	20	0		AAADRM
C[C@@H](CO)CNC(=O)C(=O)[O-]	307627120	491065683	/nfs/dbraw/zinc/06/56/83/491065683.db2.gz	IJEKJPBXIFQURI-SCSAIBSYSA-N	-1	0	161.157	-1.184	20	0		AAADRM
O=C([O-])C(=O)NC(CO)CO	307666054	491066875	/nfs/dbraw/zinc/06/68/75/491066875.db2.gz	BQFMYZLWSYTYAD-UHFFFAOYSA-N	-1	0	163.129	-2.460	20	0		AAADRM
Nc1ncncc1CNC(=O)C(=O)[O-]	307696771	491068192	/nfs/dbraw/zinc/06/81/92/491068192.db2.gz	KYCXASXILLRCPJ-UHFFFAOYSA-N	-1	0	196.166	-1.240	20	0		AAADRM
CN(C[C@H](O)CO)C(=O)C(=O)[O-]	307998358	491075364	/nfs/dbraw/zinc/07/53/64/491075364.db2.gz	XRRVLOSQNMBUJZ-BYPYZUCNSA-N	-1	0	177.156	-2.117	20	0		AAADRM
O=C([O-])C(=O)NCC1(CO)CC1	308075794	491077558	/nfs/dbraw/zinc/07/75/58/491077558.db2.gz	FMBKMJIVBLKEKL-UHFFFAOYSA-N	-1	0	173.168	-1.040	20	0		AAADRM
O=C([O-])C(=O)NC[C@H](O)C1CC1	308094375	491078076	/nfs/dbraw/zinc/07/80/76/491078076.db2.gz	WVIDVVUDHOYVEM-YFKPBYRVSA-N	-1	0	173.168	-1.042	20	0		AAADRM
O=C([O-])C(=O)NC[C@@H](O)C1CC1	308094374	491078187	/nfs/dbraw/zinc/07/81/87/491078187.db2.gz	WVIDVVUDHOYVEM-RXMQYKEDSA-N	-1	0	173.168	-1.042	20	0		AAADRM
CC(=O)NCCCNC(=O)C(=O)[O-]	308157953	491081518	/nfs/dbraw/zinc/08/15/18/491081518.db2.gz	SMYSABYTRHZMED-UHFFFAOYSA-N	-1	0	188.183	-1.287	20	0		AAADRM
CS(=O)(=O)N(CCO)CC(=O)[O-]	308169763	491082409	/nfs/dbraw/zinc/08/24/09/491082409.db2.gz	WCIXMWGXOLUAKT-UHFFFAOYSA-N	-1	0	197.212	-1.675	20	0		AAADRM
CC[C@@H](NC(=O)CC(N)=O)C(=O)[O-]	308280194	491091754	/nfs/dbraw/zinc/09/17/54/491091754.db2.gz	XMLYZBJIDHNKHW-SCSAIBSYSA-N	-1	0	188.183	-1.159	20	0		AAADRM
COC[C@@H](O)CCNC(=O)C(=O)[O-]	308324104	491096885	/nfs/dbraw/zinc/09/68/85/491096885.db2.gz	DJCZZKDAVWVPQI-YFKPBYRVSA-N	-1	0	191.183	-1.415	20	0		AAADRM
COC[C@H](O)CCNC(=O)C(=O)[O-]	308324103	491096948	/nfs/dbraw/zinc/09/69/48/491096948.db2.gz	DJCZZKDAVWVPQI-RXMQYKEDSA-N	-1	0	191.183	-1.415	20	0		AAADRM
O=C([O-])CNC(=O)C(=O)NC1CC1	308396044	491101023	/nfs/dbraw/zinc/10/10/23/491101023.db2.gz	DKXCHWRRRULIMZ-UHFFFAOYSA-N	-1	0	186.167	-1.534	20	0		AAADRM
O=C([O-])C(=O)NCCn1ncnn1	308405713	491101929	/nfs/dbraw/zinc/10/19/29/491101929.db2.gz	LRADHKXSBHPUQB-UHFFFAOYSA-N	-1	0	185.143	-2.126	20	0		AAADRM
NC(=O)CC1CN(C(=O)C(=O)[O-])C1	308420767	491102770	/nfs/dbraw/zinc/10/27/70/491102770.db2.gz	SVCJZNNSOHCIJX-UHFFFAOYSA-N	-1	0	186.167	-1.595	20	0		AAADRM
O=C([O-])C(=O)N(CCO)CCCO	308426496	491103257	/nfs/dbraw/zinc/10/32/57/491103257.db2.gz	XFPSVIZTNUHEGV-UHFFFAOYSA-N	-1	0	191.183	-1.726	20	0		AAADRM
CCn1ncnc1CNC(=O)C(=O)[O-]	308521449	491110063	/nfs/dbraw/zinc/11/00/63/491110063.db2.gz	OWMYAWICCXRFBJ-UHFFFAOYSA-N	-1	0	198.182	-1.001	20	0		AAADRM
O=C([O-])C(=O)NCCCn1cncn1	308681550	491117393	/nfs/dbraw/zinc/11/73/93/491117393.db2.gz	XTBCGMBYLOISQR-UHFFFAOYSA-N	-1	0	198.182	-1.131	20	0		AAADRM
C[C@](O)(CNC(=O)CO)C(=O)[O-]	1593400720	995159722	/nfs/dbraw/zinc/15/97/22/995159722.db2.gz	TUVRROCGJKJHON-LURJTMIESA-N	-1	0	177.156	-2.070	20	0		AAADRM
C[C@@](O)(CNC(=O)CO)C(=O)[O-]	1593400721	995160124	/nfs/dbraw/zinc/16/01/24/995160124.db2.gz	TUVRROCGJKJHON-ZCFIWIBFSA-N	-1	0	177.156	-2.070	20	0		AAADRM
C[C@@H](O)C(=O)NCC[C@H](O)C(=O)[O-]	1593427143	995234538	/nfs/dbraw/zinc/23/45/38/995234538.db2.gz	HHMXTXORSBBTQZ-UHNVWZDZSA-N	-1	0	191.183	-1.681	20	0		AAADRM
C[C@H](O)C(=O)NCC[C@H](O)C(=O)[O-]	1593427144	995235013	/nfs/dbraw/zinc/23/50/13/995235013.db2.gz	HHMXTXORSBBTQZ-WHFBIAKZSA-N	-1	0	191.183	-1.681	20	0		AAADRM
C[C@H](O)C(=O)N[C@@](C)(CO)C(=O)[O-]	1593427589	995237893	/nfs/dbraw/zinc/23/78/93/995237893.db2.gz	MQYGQMLBAYLZRU-FFWSUHOLSA-N	-1	0	191.183	-1.681	20	0		AAADRM
C[C@@H](O)C(=O)N[C@@](C)(CO)C(=O)[O-]	1593427588	995238034	/nfs/dbraw/zinc/23/80/34/995238034.db2.gz	MQYGQMLBAYLZRU-FBCQKBJTSA-N	-1	0	191.183	-1.681	20	0		AAADRM
C[C@@H](O)C(=O)N[C@](C)(CO)C(=O)[O-]	1593427587	995238362	/nfs/dbraw/zinc/23/83/62/995238362.db2.gz	MQYGQMLBAYLZRU-CLZZGJSISA-N	-1	0	191.183	-1.681	20	0		AAADRM
C[C@H](O)C(=O)N[C@](C)(CO)C(=O)[O-]	1593427590	995238416	/nfs/dbraw/zinc/23/84/16/995238416.db2.gz	MQYGQMLBAYLZRU-MHTLYPKNSA-N	-1	0	191.183	-1.681	20	0		AAADRM
CCn1[n-]nnc1=NC(=O)NC	888343449	1446358857	/nfs/dbraw/zinc/35/88/57/1446358857.db2.gz	JGOVAUOALNAUNS-UHFFFAOYSA-N	-1	0	170.176	-1.134	20	0		AAADRM
COCC(=O)[N-]OCC(N)=O	157736034	1188779692	/nfs/dbraw/zinc/77/96/92/1188779692.db2.gz	NXLGUSWGKKQSOC-UHFFFAOYSA-N	-1	0	162.145	-1.834	20	0		AAADRM
O=C([O-])[C@H]1CO[C@@H]2[C@H](O)CO[C@H]12	224320207	1188787562	/nfs/dbraw/zinc/78/75/62/1188787562.db2.gz	FHQWMFQFLAAEDD-SLPGGIOYSA-N	-1	0	174.152	-1.154	20	0		AAADRM
Cn1nnnc1NCc1n[nH]c(=O)[n-]1	306765921	1188801840	/nfs/dbraw/zinc/80/18/40/1188801840.db2.gz	WFEKSKJKIYJVHX-UHFFFAOYSA-N	-1	0	196.174	-1.766	20	0		AAADRM
CCC(=O)[N-]S(=O)(=O)CC(N)=O	308045222	1188810550	/nfs/dbraw/zinc/81/05/50/1188810550.db2.gz	PDULFYJYOKNTKJ-UHFFFAOYSA-N	-1	0	194.212	-1.672	20	0		AAADRM
O=C(NCCCO)c1nc(=O)[nH][n-]1	308412410	1188811814	/nfs/dbraw/zinc/81/18/14/1188811814.db2.gz	PBCYEJASTGOBJO-UHFFFAOYSA-N	-1	0	186.171	-1.790	20	0		AAADRM
O=C1CC[C@H](C(=O)[N-]OCCO)N1	308428518	1188812113	/nfs/dbraw/zinc/81/21/13/1188812113.db2.gz	YIPLRQDNEFCQCY-RXMQYKEDSA-N	-1	0	188.183	-1.695	20	0		AAADRM
C[C@H](NC(N)=O)C(=O)[N-]OCCO	379377584	1188817457	/nfs/dbraw/zinc/81/74/57/1188817457.db2.gz	YEDNPKDTIDMHOU-BYPYZUCNSA-N	-1	0	191.187	-1.917	20	0		AAADRM
O=C1CC[C@@H](C(=O)[N-]OCCO)N1	379377651	1188817490	/nfs/dbraw/zinc/81/74/90/1188817490.db2.gz	YIPLRQDNEFCQCY-YFKPBYRVSA-N	-1	0	188.183	-1.695	20	0		AAADRM
CO[N-]C(=O)[C@@H]1CCNC1=O	1328642102	1188836093	/nfs/dbraw/zinc/83/60/93/1188836093.db2.gz	ZDDGIFJMEZBYDB-SCSAIBSYSA-N	-1	0	158.157	-1.200	20	0		AAADRM
CO[N-]C(=O)[C@H]1CCS(=O)(=O)N1	1328655618	1188836097	/nfs/dbraw/zinc/83/60/97/1188836097.db2.gz	GZNBCLRITVEZNC-SCSAIBSYSA-N	-1	0	194.212	-1.644	20	0		AAADRM
CO[N-]C(=O)[C@@H]1CCS(=O)(=O)N1	1328655609	1188836192	/nfs/dbraw/zinc/83/61/92/1188836192.db2.gz	GZNBCLRITVEZNC-BYPYZUCNSA-N	-1	0	194.212	-1.644	20	0		AAADRM
CO[N-]C(=O)[C@H]1CCNC1=O	1328642101	1188836215	/nfs/dbraw/zinc/83/62/15/1188836215.db2.gz	ZDDGIFJMEZBYDB-BYPYZUCNSA-N	-1	0	158.157	-1.200	20	0		AAADRM
CCO[N-]C(=O)CNC(=O)CO	1335500131	1188837316	/nfs/dbraw/zinc/83/73/16/1188837316.db2.gz	PIASLMGAKPGIJW-UHFFFAOYSA-N	-1	0	176.172	-1.837	20	0		AAADRM
O=C(NCc1nnn[n-]1)[C@@H](O)C1CC1	1335493111	1188837426	/nfs/dbraw/zinc/83/74/26/1188837426.db2.gz	XNJOWSONEQTLTE-LURJTMIESA-N	-1	0	197.198	-1.413	20	0		AAADRM
O=C(NCc1nnn[n-]1)[C@H](O)C1CC1	1335493112	1188837569	/nfs/dbraw/zinc/83/75/69/1188837569.db2.gz	XNJOWSONEQTLTE-ZCFIWIBFSA-N	-1	0	197.198	-1.413	20	0		AAADRM
OCCOCCOCc1nnn[n-]1	1350624083	1188841180	/nfs/dbraw/zinc/84/11/80/1188841180.db2.gz	WMNMIYNGURYUGI-UHFFFAOYSA-N	-1	0	188.187	-1.275	20	0		AAADRM
Cc1n[nH]nc1C(=O)Nc1nnn[n-]1	1586746508	1188846778	/nfs/dbraw/zinc/84/67/78/1188846778.db2.gz	HZSAETSLBFOHER-UHFFFAOYSA-N	-1	0	194.158	-1.121	20	0		AAADRM
COC(=O)CN(CCO)CC(=O)[O-]	1598862863	996689277	/nfs/dbraw/zinc/68/92/77/996689277.db2.gz	KBXQSHAPLOWURE-UHFFFAOYSA-N	-1	0	191.183	-1.462	20	0		AAADRM
Cn1cc(-c2nn[n-]n2)nn1	888094350	1447020889	/nfs/dbraw/zinc/02/08/89/1447020889.db2.gz	JNDYKVXFZUGZKR-UHFFFAOYSA-N	-1	0	151.133	-1.005	20	0		AAADRM
C[C@H](CC(N)=O)C(=O)Nc1nn[n-]n1	1147751978	1447118261	/nfs/dbraw/zinc/11/82/61/1447118261.db2.gz	KNNFMIKBQCUKPL-GSVOUGTGSA-N	-1	0	198.186	-1.350	20	0		AAADRM
CC(=O)N(C)CC(=O)Nc1nn[n-]n1	709791541	1449233419	/nfs/dbraw/zinc/23/34/19/1449233419.db2.gz	DOOJPJRMEBJHCU-UHFFFAOYSA-N	-1	0	198.186	-1.384	20	0		AAADRM
C[C@H](O)C(=O)NCC(=O)[O-]	104630597	697633854	/nfs/dbraw/zinc/63/38/54/697633854.db2.gz	CLNVOWMDSFOIPV-VKHMYHEASA-N	-1	0	147.130	-1.432	20	0		AAADRM
C[C@@H](CNC(=O)CO)C(=O)[O-]	146943752	697652712	/nfs/dbraw/zinc/65/27/12/697652712.db2.gz	PWLUSHMOBXLWDA-BYPYZUCNSA-N	-1	0	161.157	-1.184	20	0		AAADRM
C[C@H](CNC(=O)CO)C(=O)[O-]	146943945	697652909	/nfs/dbraw/zinc/65/29/09/697652909.db2.gz	PWLUSHMOBXLWDA-SCSAIBSYSA-N	-1	0	161.157	-1.184	20	0		AAADRM
C[C@@H](CC(=O)[O-])NC(=O)CO	147343758	697653657	/nfs/dbraw/zinc/65/36/57/697653657.db2.gz	NKCQERSZNUUBQB-BYPYZUCNSA-N	-1	0	161.157	-1.042	20	0		AAADRM
C[C@H](CC(=O)[O-])NC(=O)CO	147343943	697653912	/nfs/dbraw/zinc/65/39/12/697653912.db2.gz	NKCQERSZNUUBQB-SCSAIBSYSA-N	-1	0	161.157	-1.042	20	0		AAADRM
CNS(=O)(=O)N(C)CC(=O)[O-]	148681817	697655484	/nfs/dbraw/zinc/65/54/84/697655484.db2.gz	JZJGSUPSBMVVPS-UHFFFAOYSA-N	-1	0	182.201	-1.533	20	0		AAADRM
CC[C@H](NS(=O)(=O)NC)C(=O)[O-]	160301473	697660026	/nfs/dbraw/zinc/66/00/26/697660026.db2.gz	PBLRMMYUSQGGCY-BYPYZUCNSA-N	-1	0	196.228	-1.097	20	0		AAADRM
CNS(=O)(=O)N[C@H](C)C(=O)[O-]	160324985	697660125	/nfs/dbraw/zinc/66/01/25/697660125.db2.gz	NQIQAZZAAGWIBR-GSVOUGTGSA-N	-1	0	182.201	-1.487	20	0		AAADRM
CC[C@@H](NS(=O)(=O)NC)C(=O)[O-]	160301598	697660307	/nfs/dbraw/zinc/66/03/07/697660307.db2.gz	PBLRMMYUSQGGCY-SCSAIBSYSA-N	-1	0	196.228	-1.097	20	0		AAADRM
CNS(=O)(=O)N[C@@H](C)C(=O)[O-]	160317045	697660367	/nfs/dbraw/zinc/66/03/67/697660367.db2.gz	NQIQAZZAAGWIBR-VKHMYHEASA-N	-1	0	182.201	-1.487	20	0		AAADRM
CC[C@@H](NC(=O)CO)C(=O)[O-]	167089575	697675534	/nfs/dbraw/zinc/67/55/34/697675534.db2.gz	IXKPGIXQMBGKIR-SCSAIBSYSA-N	-1	0	161.157	-1.042	20	0		AAADRM
CC[C@H](NC(=O)CO)C(=O)[O-]	167089691	697675542	/nfs/dbraw/zinc/67/55/42/697675542.db2.gz	IXKPGIXQMBGKIR-BYPYZUCNSA-N	-1	0	161.157	-1.042	20	0		AAADRM
CN(CCC(=O)[O-])C(=O)CC(N)=O	308270910	697763628	/nfs/dbraw/zinc/76/36/28/697763628.db2.gz	SAIIZKIVENIZBW-UHFFFAOYSA-N	-1	0	188.183	-1.205	20	0		AAADRM
CN(CC(=O)[O-])C(=O)c1cnn(C)n1	308480749	697773323	/nfs/dbraw/zinc/77/33/23/697773323.db2.gz	MULJRGGGZGWXNT-UHFFFAOYSA-N	-1	0	198.182	-1.028	20	0		AAADRM
C[C@H](C(N)=O)N(C)C(=O)C(=O)[O-]	379312383	697806131	/nfs/dbraw/zinc/80/61/31/697806131.db2.gz	ZIJGLBWVEPLTPW-GSVOUGTGSA-N	-1	0	174.156	-1.597	20	0		AAADRM
C[C@@H](C(N)=O)N(C)C(=O)C(=O)[O-]	379312384	697806424	/nfs/dbraw/zinc/80/64/24/697806424.db2.gz	ZIJGLBWVEPLTPW-VKHMYHEASA-N	-1	0	174.156	-1.597	20	0		AAADRM
CCO[N-]C(=O)CNS(C)(=O)=O	379314152	697807581	/nfs/dbraw/zinc/80/75/81/697807581.db2.gz	LTFQPSCBSWZMLD-UHFFFAOYSA-N	-1	0	196.228	-1.397	20	0		AAADRM
CCOCCO[N-]C(=O)C(=O)NC	379376069	697851763	/nfs/dbraw/zinc/85/17/63/697851763.db2.gz	RSAXNZRYRUPFJU-UHFFFAOYSA-N	-1	0	190.199	-1.183	20	0		AAADRM
COCC(=O)N(C)CC(=O)[N-]OC	379397541	697872370	/nfs/dbraw/zinc/87/23/70/697872370.db2.gz	OWYXOEPSTKMQHQ-UHFFFAOYSA-N	-1	0	190.199	-1.231	20	0		AAADRM
CC(C)[C@H](O)C(=O)[N-]OCC(N)=O	379413948	697889678	/nfs/dbraw/zinc/88/96/78/697889678.db2.gz	MYDCLXIYLCFXNP-LURJTMIESA-N	-1	0	190.199	-1.464	20	0		AAADRM
CC[C@@H](OC)C(=O)[N-]OCC(N)=O	388319271	697952363	/nfs/dbraw/zinc/95/23/63/697952363.db2.gz	WJHGRMQTJVIQJP-RXMQYKEDSA-N	-1	0	190.199	-1.056	20	0		AAADRM
CC[C@H](OC)C(=O)[N-]OCC(N)=O	388319272	697952681	/nfs/dbraw/zinc/95/26/81/697952681.db2.gz	WJHGRMQTJVIQJP-YFKPBYRVSA-N	-1	0	190.199	-1.056	20	0		AAADRM
CCO[N-]C(=O)Cn1cnnn1	388475765	697968141	/nfs/dbraw/zinc/96/81/41/697968141.db2.gz	QTAIUQYDVCUBTN-UHFFFAOYSA-N	-1	0	171.160	-1.259	20	0		AAADRM
CCO[C@@H](C)C(=O)[N-]OCC(N)=O	388577854	697973704	/nfs/dbraw/zinc/97/37/04/697973704.db2.gz	AHFRABJRXPYFRY-YFKPBYRVSA-N	-1	0	190.199	-1.056	20	0		AAADRM
CCO[C@H](C)C(=O)[N-]OCC(N)=O	388577853	697973970	/nfs/dbraw/zinc/97/39/70/697973970.db2.gz	AHFRABJRXPYFRY-RXMQYKEDSA-N	-1	0	190.199	-1.056	20	0		AAADRM
CCS(=O)(=O)NCC(=O)[N-]OC	393337569	698016362	/nfs/dbraw/zinc/01/63/62/698016362.db2.gz	LNDPJBYKNLFBQJ-UHFFFAOYSA-N	-1	0	196.228	-1.397	20	0		AAADRM
CC[C@@H](CO)NC(=O)c1cc(=O)[nH][n-]1	760175452	698087455	/nfs/dbraw/zinc/08/74/55/698087455.db2.gz	ROJJQKRSVSSBHB-YFKPBYRVSA-N	-1	0	199.210	-1.251	20	0		AAADRM
CC[C@H](CO)NC(=O)c1cc(=O)[nH][n-]1	760175444	698087514	/nfs/dbraw/zinc/08/75/14/698087514.db2.gz	ROJJQKRSVSSBHB-RXMQYKEDSA-N	-1	0	199.210	-1.251	20	0		AAADRM
COC[C@](C)(NC(=O)CO)C(=O)[O-]	909363432	698168214	/nfs/dbraw/zinc/16/82/14/698168214.db2.gz	VVVGJAGITCTDHJ-ZETCQYMHSA-N	-1	0	191.183	-1.415	20	0		AAADRM
COC[C@@](C)(NC(=O)CO)C(=O)[O-]	909363423	698168306	/nfs/dbraw/zinc/16/83/06/698168306.db2.gz	VVVGJAGITCTDHJ-SSDOTTSWSA-N	-1	0	191.183	-1.415	20	0		AAADRM
COC[C@H](NC(=O)[C@@H](C)O)C(=O)[O-]	909662318	698168696	/nfs/dbraw/zinc/16/86/96/698168696.db2.gz	QFDNMMGJBDLZTC-UHNVWZDZSA-N	-1	0	191.183	-1.417	20	0		AAADRM
COC[C@H](NC(=O)[C@H](C)O)C(=O)[O-]	909662319	698168740	/nfs/dbraw/zinc/16/87/40/698168740.db2.gz	QFDNMMGJBDLZTC-WHFBIAKZSA-N	-1	0	191.183	-1.417	20	0		AAADRM
COC[C@@H](NC(=O)[C@@H](C)O)C(=O)[O-]	909662317	698168762	/nfs/dbraw/zinc/16/87/62/698168762.db2.gz	QFDNMMGJBDLZTC-RFZPGFLSSA-N	-1	0	191.183	-1.417	20	0		AAADRM
COC[C@@H](NC(=O)[C@H](C)O)C(=O)[O-]	909662316	698168836	/nfs/dbraw/zinc/16/88/36/698168836.db2.gz	QFDNMMGJBDLZTC-CRCLSJGQSA-N	-1	0	191.183	-1.417	20	0		AAADRM
C#CCNC(=O)CN(C)CC(=O)[O-]	35304380	596905093	/nfs/dbraw/zinc/90/50/93/596905093.db2.gz	VZANMAWDILLKBY-UHFFFAOYSA-N	-1	0	184.195	-1.248	20	0		AAADRM
O=C([O-])CNC(=O)CCc1nnc[nH]1	379650511	596915787	/nfs/dbraw/zinc/91/57/87/596915787.db2.gz	FAKVYMPTCWQRHB-UHFFFAOYSA-N	-1	0	198.182	-1.062	20	0		AAADRM
NC(=O)C1(C(=O)NCC(=O)[O-])CC1	379377826	597023472	/nfs/dbraw/zinc/02/34/72/597023472.db2.gz	ZCRNAZPRVXRABD-UHFFFAOYSA-N	-1	0	186.167	-1.547	20	0		AAADRM
NC(=O)NCCC(=O)NCC(=O)[O-]	244152679	597028604	/nfs/dbraw/zinc/02/86/04/597028604.db2.gz	UVVJSBLIPXYEAB-UHFFFAOYSA-N	-1	0	189.171	-1.754	20	0		AAADRM
Cc1c(C(=O)NCC(=O)[O-])nnn1C	306995443	597110331	/nfs/dbraw/zinc/11/03/31/597110331.db2.gz	QHNKIBYIURUWSE-UHFFFAOYSA-N	-1	0	198.182	-1.062	20	0		AAADRM
NC(=O)NCC(=O)NCCC(=O)[O-]	243460837	597209733	/nfs/dbraw/zinc/20/97/33/597209733.db2.gz	NGZLOMDEIALTSA-UHFFFAOYSA-N	-1	0	189.171	-1.754	20	0		AAADRM
C[C@@H](NC(=O)CNC(N)=O)C(=O)[O-]	244312221	597225124	/nfs/dbraw/zinc/22/51/24/597225124.db2.gz	XEBDKMCQNONHCI-GSVOUGTGSA-N	-1	0	189.171	-1.756	20	0		AAADRM
C[C@H](NC(=O)CNC(N)=O)C(=O)[O-]	244312222	597327339	/nfs/dbraw/zinc/32/73/39/597327339.db2.gz	XEBDKMCQNONHCI-VKHMYHEASA-N	-1	0	189.171	-1.756	20	0		AAADRM
NC(=O)CC(=O)NCCCC(=O)[O-]	308354951	597361427	/nfs/dbraw/zinc/36/14/27/597361427.db2.gz	AOMLUCOXQQYLFH-UHFFFAOYSA-N	-1	0	188.183	-1.157	20	0		AAADRM
CC(=O)OCC(=O)NCC(=O)[O-]	388503227	597823381	/nfs/dbraw/zinc/82/33/81/597823381.db2.gz	NBVLAFSSRDVART-UHFFFAOYSA-N	-1	0	175.140	-1.250	20	0		AAADRM
C[C@H](O)C(=O)NCCC(=O)[O-]	165091815	598212248	/nfs/dbraw/zinc/21/22/48/598212248.db2.gz	OTGZMCXKDJROKM-BYPYZUCNSA-N	-1	0	161.157	-1.042	20	0		AAADRM
C[C@@H](O)C(=O)NCCC(=O)[O-]	165091945	598212223	/nfs/dbraw/zinc/21/22/23/598212223.db2.gz	OTGZMCXKDJROKM-SCSAIBSYSA-N	-1	0	161.157	-1.042	20	0		AAADRM
O=C([O-])[C@H]1C[C@H]1C(=O)Nc1nn[nH]n1	709776262	599854506	/nfs/dbraw/zinc/85/45/06/599854506.db2.gz	INTOAWWIROYPDM-GBXIJSLDSA-N	-1	0	197.154	-1.141	20	0		AAADRM
O=C([O-])[C@H]1C[C@@H]1C(=O)Nc1nn[nH]n1	709776266	599854695	/nfs/dbraw/zinc/85/46/95/599854695.db2.gz	INTOAWWIROYPDM-HRFVKAFMSA-N	-1	0	197.154	-1.141	20	0		AAADRM
CN(CC(=O)[O-])CC(=O)NCC#N	35304318	599952861	/nfs/dbraw/zinc/95/28/61/599952861.db2.gz	PSVSWGQJLNEYPY-UHFFFAOYSA-N	-1	0	185.183	-1.357	20	0		AAADRM
Cn1cc(C[C@H](O)C(=O)[O-])nn1	236076408	325631076	/nfs/dbraw/zinc/63/10/76/325631076.db2.gz	JKVIVVIXVLCHQP-YFKPBYRVSA-N	-1	0	171.156	-1.197	20	0		AAADRM
C[C@H]1NC(=O)[C@@H](CC(=O)[O-])NC1=O	33961608	343108658	/nfs/dbraw/zinc/10/86/58/343108658.db2.gz	RVLCUCVJZVRNDC-QWWZWVQMSA-N	-1	0	186.167	-1.536	20	0		AAADRM
C[C@H]1NC(=O)[C@H](CC(=O)[O-])NC1=O	33961610	343108673	/nfs/dbraw/zinc/10/86/73/343108673.db2.gz	RVLCUCVJZVRNDC-DMTCNVIQSA-N	-1	0	186.167	-1.536	20	0		AAADRM
CC(C)(CO)NC(=O)C(=O)[O-]	58838762	343341470	/nfs/dbraw/zinc/34/14/70/343341470.db2.gz	ADDKTYDZRSPCHR-UHFFFAOYSA-N	-1	0	161.157	-1.042	20	0		AAADRM
CO[N-]C(=O)Cn1ccc(=O)[nH]c1=O	70268314	343486107	/nfs/dbraw/zinc/48/61/07/343486107.db2.gz	XHLXXBCFGINCPT-UHFFFAOYSA-N	-1	0	199.166	-1.786	20	0		AAADRM
C[NH2+]Cc1nc([O-])c(F)c(=O)[n-]1	131449492	343886042	/nfs/dbraw/zinc/88/60/42/343886042.db2.gz	ZXMXVVAEFUFQTD-UHFFFAOYSA-N	-1	0	173.147	-1.401	20	0		AAADRM
CC(=O)N(C)CC(=O)NCC(=O)[O-]	37433538	166252626	/nfs/dbraw/zinc/25/26/26/166252626.db2.gz	XAKFGGQBSKYESB-UHFFFAOYSA-N	-1	0	188.183	-1.335	20	0		AAADRM
CC(=O)N1CC(O)(C(=O)[O-])C1	39066822	166257828	/nfs/dbraw/zinc/25/78/28/166257828.db2.gz	NEKOZZCOLIDLQH-UHFFFAOYSA-N	-1	0	159.141	-1.336	20	0		AAADRM
CC(=O)NCC(=O)N(C)CC(=O)[O-]	19483816	166268511	/nfs/dbraw/zinc/26/85/11/166268511.db2.gz	DVFCNLLHWZAEQR-UHFFFAOYSA-N	-1	0	188.183	-1.335	20	0		AAADRM
CC(=O)NCC(=O)NCCC(=O)[O-]	19488246	166268756	/nfs/dbraw/zinc/26/87/56/166268756.db2.gz	PEEDOBFPBBICBX-UHFFFAOYSA-N	-1	0	188.183	-1.287	20	0		AAADRM
CC(=O)NCC(=O)OCC(=O)[O-]	13512478	166270791	/nfs/dbraw/zinc/27/07/91/166270791.db2.gz	HBXKIQPRCSNDBN-UHFFFAOYSA-N	-1	0	175.140	-1.250	20	0		AAADRM
CC(=O)NCC(=O)N[C@@H](C)C(=O)[O-]	13541808	166271562	/nfs/dbraw/zinc/27/15/62/166271562.db2.gz	SCVZUBLUQMMQED-BYPYZUCNSA-N	-1	0	188.183	-1.288	20	0		AAADRM
CC(=O)NCC(=O)N[C@H](C)C(=O)[O-]	13540895	166273160	/nfs/dbraw/zinc/27/31/60/166273160.db2.gz	SCVZUBLUQMMQED-SCSAIBSYSA-N	-1	0	188.183	-1.288	20	0		AAADRM
CC(=O)NC[C@@](C)(O)C(=O)[O-]	17550950	166275282	/nfs/dbraw/zinc/27/52/82/166275282.db2.gz	QTELLWSHVWNQMA-ZCFIWIBFSA-N	-1	0	161.157	-1.042	20	0		AAADRM
CC(=O)NC[C@](C)(O)C(=O)[O-]	17550952	166276046	/nfs/dbraw/zinc/27/60/46/166276046.db2.gz	QTELLWSHVWNQMA-LURJTMIESA-N	-1	0	161.157	-1.042	20	0		AAADRM
CC(=O)N[C@@H](C)C(=O)NCC(=O)[O-]	13541794	166277476	/nfs/dbraw/zinc/27/74/76/166277476.db2.gz	OJEZODIGGOJWJW-BYPYZUCNSA-N	-1	0	188.183	-1.288	20	0		AAADRM
CC(=O)N[C@H](Cn1cncn1)C(=O)[O-]	34484758	166281643	/nfs/dbraw/zinc/28/16/43/166281643.db2.gz	ZZEGRAFQYKBJCX-ZCFIWIBFSA-N	-1	0	198.182	-1.133	20	0		AAADRM
CC(=O)N[C@H](C)C(=O)NCC(=O)[O-]	28006579	166282625	/nfs/dbraw/zinc/28/26/25/166282625.db2.gz	OJEZODIGGOJWJW-SCSAIBSYSA-N	-1	0	188.183	-1.288	20	0		AAADRM
CC(=O)[C@@H](N)C(=O)[O-]	901673	166298290	/nfs/dbraw/zinc/29/82/90/166298290.db2.gz	SAUCHDKDCUROAO-GSVOUGTGSA-N	-1	0	117.104	-1.013	20	0	in-vitro	AAADRM
CC(=O)[C@H](N)C(=O)[O-]	901672	166309625	/nfs/dbraw/zinc/30/96/25/166309625.db2.gz	SAUCHDKDCUROAO-VKHMYHEASA-N	-1	0	117.104	-1.013	20	0	endogenous,in-man	AAADRM
CCC(=O)N[C@H](CO)C(=O)[O-]	13515657	166767862	/nfs/dbraw/zinc/76/78/62/166767862.db2.gz	RGFPJYGHDYJTLP-SCSAIBSYSA-N	-1	0	161.157	-1.042	20	0		AAADRM
CCN(CC(N)=O)CC(=O)[O-]	38017814	167159378	/nfs/dbraw/zinc/15/93/78/167159378.db2.gz	FTSPVRNEVHOTHS-UHFFFAOYSA-N	-1	0	160.173	-1.122	20	0		AAADRM
CCN(CCO)C(=O)C(=O)[O-]	37900588	167185429	/nfs/dbraw/zinc/18/54/29/167185429.db2.gz	ZPDXRXBTTFSCSB-UHFFFAOYSA-N	-1	0	161.157	-1.088	20	0		AAADRM
CCNC(=O)CNC(=O)C(=O)[O-]	36779961	167237778	/nfs/dbraw/zinc/23/77/78/167237778.db2.gz	WZVRLLPOBVCPKN-UHFFFAOYSA-N	-1	0	174.156	-1.677	20	0		AAADRM
CCNC(=O)[C@@H](C)NC(=O)C(=O)[O-]	49231489	167248251	/nfs/dbraw/zinc/24/82/51/167248251.db2.gz	XHESXMFEHZGLCO-SCSAIBSYSA-N	-1	0	188.183	-1.288	20	0		AAADRM
CCNC(=O)[C@H](C)NC(=O)C(=O)[O-]	49231492	167250536	/nfs/dbraw/zinc/25/05/36/167250536.db2.gz	XHESXMFEHZGLCO-BYPYZUCNSA-N	-1	0	188.183	-1.288	20	0		AAADRM
CCOC(=O)[C@@H](O)[C@@H](O)C(=O)[O-]	5857485	167352457	/nfs/dbraw/zinc/35/24/57/167352457.db2.gz	ZUDZWKJBYZAGBS-DMTCNVIQSA-N	-1	0	178.140	-1.644	20	0		AAADRM
CCOC(=O)[C@@H](O)[C@H](O)C(=O)[O-]	2539191	167352509	/nfs/dbraw/zinc/35/25/09/167352509.db2.gz	ZUDZWKJBYZAGBS-IMJSIDKUSA-N	-1	0	178.140	-1.644	20	0		AAADRM
CCOC(=O)[C@H](O)[C@H](O)C(=O)[O-]	5856794	167361278	/nfs/dbraw/zinc/36/12/78/167361278.db2.gz	ZUDZWKJBYZAGBS-IUYQGCFVSA-N	-1	0	178.140	-1.644	20	0		AAADRM
CCOC(=O)[C@H](O)[C@@H](O)C(=O)[O-]	5856803	167361306	/nfs/dbraw/zinc/36/13/06/167361306.db2.gz	ZUDZWKJBYZAGBS-QWWZWVQMSA-N	-1	0	178.140	-1.644	20	0	in-vitro	AAADRM
CCOCC(=O)N[C@H](CO)C(=O)[O-]	20250779	167382841	/nfs/dbraw/zinc/38/28/41/167382841.db2.gz	CKZZQKSXRYAYCQ-RXMQYKEDSA-N	-1	0	191.183	-1.415	20	0		AAADRM
CN(CC(=O)[O-])C(=O)Cn1cnnn1	19427402	167866220	/nfs/dbraw/zinc/86/62/20/167866220.db2.gz	WVGXLDUUBBCCPJ-UHFFFAOYSA-N	-1	0	199.170	-1.784	20	0		AAADRM
CN1CCN(CC(=O)[O-])CC1=O	78676145	167914541	/nfs/dbraw/zinc/91/45/41/167914541.db2.gz	ZELKCQNCMNDBLX-UHFFFAOYSA-N	-1	0	172.184	-1.155	20	0	in-vitro	AAADRM
CN1CCN(CC(=O)[O-])S1(=O)=O	82655755	167916785	/nfs/dbraw/zinc/91/67/85/167916785.db2.gz	MFGFGGHVWMWOSW-UHFFFAOYSA-N	-1	0	194.212	-1.437	20	0		AAADRM
CNC(=O)CC[S@](=O)CC(=O)[O-]	51762162	167953507	/nfs/dbraw/zinc/95/35/07/167953507.db2.gz	VXQJLVGAYBXDIC-GFCCVEGCSA-N	-1	0	193.224	-1.044	20	0		AAADRM
CNC(=O)CNC(=O)C(=O)[O-]	35320536	167955535	/nfs/dbraw/zinc/95/55/35/167955535.db2.gz	XRKOPRJGNSKOQW-UHFFFAOYSA-N	-1	0	160.129	-2.067	20	0		AAADRM
CNC(=O)C[S@](=O)[C@H](C)C(=O)[O-]	37922166	167960183	/nfs/dbraw/zinc/96/01/83/167960183.db2.gz	SZHAUXRRJQRTTK-LJEIHNFPSA-N	-1	0	193.224	-1.046	20	0		AAADRM
CNC(=O)[C@@H](C)NC(=O)C(=O)[O-]	42576400	167968246	/nfs/dbraw/zinc/96/82/46/167968246.db2.gz	YWZZKPJYPZJMDB-GSVOUGTGSA-N	-1	0	174.156	-1.678	20	0		AAADRM
CNS(=O)(=O)NCCC(=O)[O-]	2385353	168027977	/nfs/dbraw/zinc/02/79/77/168027977.db2.gz	FVYIDDGREVOJFE-UHFFFAOYSA-N	-1	0	182.201	-1.485	20	0		AAADRM
COC(=O)CS(=O)(=O)CC(=O)[O-]	36336581	168093281	/nfs/dbraw/zinc/09/32/81/168093281.db2.gz	KHGVWLXLOVXUQP-UHFFFAOYSA-N	-1	0	196.180	-1.341	20	0	in-vitro	AAADRM
COC(=O)N[C@@H](CC(N)=O)C(=O)[O-]	19815984	168102233	/nfs/dbraw/zinc/10/22/33/168102233.db2.gz	CDPRLLAEGXGMGP-VKHMYHEASA-N	-1	0	190.155	-1.329	20	0		AAADRM
COC(=O)N[C@@H](CO)C(=O)[O-]	19816021	168102575	/nfs/dbraw/zinc/10/25/75/168102575.db2.gz	UKQPSZVSDNWWGT-VKHMYHEASA-N	-1	0	163.129	-1.212	20	0		AAADRM
COC(=O)N[C@H](CO)C(=O)[O-]	19816024	168104560	/nfs/dbraw/zinc/10/45/60/168104560.db2.gz	UKQPSZVSDNWWGT-GSVOUGTGSA-N	-1	0	163.129	-1.212	20	0		AAADRM
COC(=O)[C@@H](N)C(=O)[O-]	95933679	168108048	/nfs/dbraw/zinc/10/80/48/168108048.db2.gz	DJJDVURDQUREHS-REOHCLBHSA-N	-1	0	133.103	-1.429	20	0		AAADRM
COC(=O)[C@H](N)C(=O)[O-]	95933678	168118911	/nfs/dbraw/zinc/11/89/11/168118911.db2.gz	DJJDVURDQUREHS-UWTATZPHSA-N	-1	0	133.103	-1.429	20	0		AAADRM
COCC(=O)N[C@@H](CO)C(=O)[O-]	21967684	168148772	/nfs/dbraw/zinc/14/87/72/168148772.db2.gz	AMMBXKGCCMTADU-BYPYZUCNSA-N	-1	0	177.156	-1.806	20	0		AAADRM
COCC(=O)N[C@H](CO)C(=O)[O-]	21967688	168149185	/nfs/dbraw/zinc/14/91/85/168149185.db2.gz	AMMBXKGCCMTADU-SCSAIBSYSA-N	-1	0	177.156	-1.806	20	0		AAADRM
COCCC(=O)N[C@H](CO)C(=O)[O-]	37451727	168152292	/nfs/dbraw/zinc/15/22/92/168152292.db2.gz	ASUVXHSJRQEJBF-RXMQYKEDSA-N	-1	0	191.183	-1.415	20	0		AAADRM
COCCC(=O)N[C@@H](CO)C(=O)[O-]	37451726	168152761	/nfs/dbraw/zinc/15/27/61/168152761.db2.gz	ASUVXHSJRQEJBF-YFKPBYRVSA-N	-1	0	191.183	-1.415	20	0		AAADRM
COCCN(CC(N)=O)CC(=O)[O-]	49607287	168160091	/nfs/dbraw/zinc/16/00/91/168160091.db2.gz	AHFFELOQSVKQLY-UHFFFAOYSA-N	-1	0	190.199	-1.495	20	0		AAADRM
COCCNC(=O)[C@@H]([NH3+])CC(=O)[O-]	82961089	168165646	/nfs/dbraw/zinc/16/56/46/168165646.db2.gz	JJJLMWRRWZLJMX-YFKPBYRVSA-N	-1	0	190.199	-1.449	20	0		AAADRM
COCCOCC(=O)NCC(=O)[O-]	36967433	168170292	/nfs/dbraw/zinc/17/02/92/168170292.db2.gz	XNQJXFTUDWMZQD-UHFFFAOYSA-N	-1	0	191.183	-1.150	20	0		AAADRM
COCCS(=O)(=O)NCC(=O)[O-]	42807987	168171651	/nfs/dbraw/zinc/17/16/51/168171651.db2.gz	DUNWPRFWMWFKTQ-UHFFFAOYSA-N	-1	0	197.212	-1.363	20	0		AAADRM
CO[N-]C(=O)[C@H]1CCC(=O)N1	216499657	168201530	/nfs/dbraw/zinc/20/15/30/168201530.db2.gz	MOUJBQBGQPWZKN-SCSAIBSYSA-N	-1	0	158.157	-1.057	20	0		AAADRM
CO[N-]C(=O)CN1CCN(C)CC1	39115229	168202632	/nfs/dbraw/zinc/20/26/32/168202632.db2.gz	CZIUNQUKWJRVAH-UHFFFAOYSA-N	-1	0	187.243	-1.089	20	0		AAADRM
CO[N-]C(=O)[C@@H]1CCC(=O)N1	39065248	168202900	/nfs/dbraw/zinc/20/29/00/168202900.db2.gz	MOUJBQBGQPWZKN-BYPYZUCNSA-N	-1	0	158.157	-1.057	20	0		AAADRM
CS(=O)(=O)CCNC(=O)C(=O)[O-]	37751131	168292128	/nfs/dbraw/zinc/29/21/28/168292128.db2.gz	KSKVUTNSORCMJH-UHFFFAOYSA-N	-1	0	195.196	-1.768	20	0		AAADRM
CS(=O)(=O)N[C@@H](CCO)C(=O)[O-]	40699902	168294048	/nfs/dbraw/zinc/29/40/48/168294048.db2.gz	PAZVZCOJCKPSTB-BYPYZUCNSA-N	-1	0	197.212	-1.629	20	0		AAADRM
CS(=O)(=O)N[C@H](CCO)C(=O)[O-]	40699903	168294216	/nfs/dbraw/zinc/29/42/16/168294216.db2.gz	PAZVZCOJCKPSTB-SCSAIBSYSA-N	-1	0	197.212	-1.629	20	0		AAADRM
CSCC(=O)N[C@H](CO)C(=O)[O-]	20250765	168299311	/nfs/dbraw/zinc/29/93/11/168299311.db2.gz	UHONDFKKKWIPKA-SCSAIBSYSA-N	-1	0	193.224	-1.089	20	0		AAADRM
C[C@@H](C(=O)[O-])N1CCNS1(=O)=O	82655752	168326936	/nfs/dbraw/zinc/32/69/36/168326936.db2.gz	CTDKUWRJIJQHDN-BYPYZUCNSA-N	-1	0	194.212	-1.391	20	0		AAADRM
C[C@@H](C(=O)[O-])N1CCNC(=O)C1	21518233	168327959	/nfs/dbraw/zinc/32/79/59/168327959.db2.gz	ROFKEFKBPRQBIJ-YFKPBYRVSA-N	-1	0	172.184	-1.109	20	0		AAADRM
C[C@@H](C(=O)[O-])N(C)CC(N)=O	37268855	168328161	/nfs/dbraw/zinc/32/81/61/168328161.db2.gz	ALJDBFXPTHINNG-BYPYZUCNSA-N	-1	0	160.173	-1.123	20	0		AAADRM
C[C@@H](C(N)=O)N(C)CC(=O)[O-]	35304025	168330538	/nfs/dbraw/zinc/33/05/38/168330538.db2.gz	ARZVJPAJTZQFRB-BYPYZUCNSA-N	-1	0	160.173	-1.123	20	0		AAADRM
C[C@@H](CO)NC(=O)COCC(=O)[O-]	41044756	168350529	/nfs/dbraw/zinc/35/05/29/168350529.db2.gz	KGKRTSVKVVYUMU-YFKPBYRVSA-N	-1	0	191.183	-1.415	20	0		AAADRM
C[C@@H](CS(N)(=O)=O)C(=O)[O-]	71495060	168351965	/nfs/dbraw/zinc/35/19/65/168351965.db2.gz	BRDMDISAYVJSAR-VKHMYHEASA-N	-1	0	167.186	-1.004	20	0		AAADRM
C[C@@H](NC(=O)C(=O)[O-])C(=O)N(C)C	42576428	168373454	/nfs/dbraw/zinc/37/34/54/168373454.db2.gz	ZAGRHMGQBBJFLZ-SCSAIBSYSA-N	-1	0	188.183	-1.336	20	0		AAADRM
C[C@@H](NC(N)=O)C(=O)NCC(=O)[O-]	37433429	168376558	/nfs/dbraw/zinc/37/65/58/168376558.db2.gz	HWQMBLSRPLAPJF-GSVOUGTGSA-N	-1	0	189.171	-1.756	20	0		AAADRM
C[C@@H](NC(=O)Cn1cncn1)C(=O)[O-]	20258728	168377427	/nfs/dbraw/zinc/37/74/27/168377427.db2.gz	AFBXUARNSPOERO-RXMQYKEDSA-N	-1	0	198.182	-1.133	20	0		AAADRM
C[C@@H](NC(=O)CO)C(=O)[O-]	13544974	168377748	/nfs/dbraw/zinc/37/77/48/168377748.db2.gz	ZQZNLPKWSDZJMN-GSVOUGTGSA-N	-1	0	147.130	-1.432	20	0		AAADRM
C[C@@H](NS(=O)(=O)N(C)C)C(=O)[O-]	19801149	168384409	/nfs/dbraw/zinc/38/44/09/168384409.db2.gz	QSJKOGATLDKVKH-SCSAIBSYSA-N	-1	0	196.228	-1.145	20	0		AAADRM
C[C@@H](O)C(=O)N[C@H](C)C(=O)[O-]	148754324	168386852	/nfs/dbraw/zinc/38/68/52/168386852.db2.gz	WOCQGWHMXPRWHW-QWWZWVQMSA-N	-1	0	161.157	-1.044	20	0		AAADRM
C[C@@H](O)C(=O)NCC(=O)[O-]	104630602	168387820	/nfs/dbraw/zinc/38/78/20/168387820.db2.gz	CLNVOWMDSFOIPV-GSVOUGTGSA-N	-1	0	147.130	-1.432	20	0		AAADRM
C[C@@H](O)CN(C)C(=O)C(=O)[O-]	51843059	168390893	/nfs/dbraw/zinc/39/08/93/168390893.db2.gz	OZSZUTDFUAGPHV-SCSAIBSYSA-N	-1	0	161.157	-1.090	20	0		AAADRM
C[C@@H](O)CNC(=O)COCC(=O)[O-]	41042255	168394527	/nfs/dbraw/zinc/39/45/27/168394527.db2.gz	HTVFILRHZJRFKT-RXMQYKEDSA-N	-1	0	191.183	-1.415	20	0		AAADRM
C[C@@H](O)[C@H](NS(C)(=O)=O)C(=O)[O-]	22150292	168399741	/nfs/dbraw/zinc/39/97/41/168399741.db2.gz	ZKJCGXOHCSGDCJ-DMTCNVIQSA-N	-1	0	197.212	-1.630	20	0		AAADRM
C[C@H](C(=O)[O-])N1CCNS1(=O)=O	82655753	168515262	/nfs/dbraw/zinc/51/52/62/168515262.db2.gz	CTDKUWRJIJQHDN-SCSAIBSYSA-N	-1	0	194.212	-1.391	20	0		AAADRM
C[C@H](CS(N)(=O)=O)C(=O)[O-]	71495061	168536780	/nfs/dbraw/zinc/53/67/80/168536780.db2.gz	BRDMDISAYVJSAR-GSVOUGTGSA-N	-1	0	167.186	-1.004	20	0		AAADRM
C[C@H](NS(=O)(=O)N(C)C)C(=O)[O-]	19801150	168568816	/nfs/dbraw/zinc/56/88/16/168568816.db2.gz	QSJKOGATLDKVKH-BYPYZUCNSA-N	-1	0	196.228	-1.145	20	0		AAADRM
C[C@H](O)CN(C)C(=O)C(=O)[O-]	51843057	168576878	/nfs/dbraw/zinc/57/68/78/168576878.db2.gz	OZSZUTDFUAGPHV-BYPYZUCNSA-N	-1	0	161.157	-1.090	20	0		AAADRM
Cn1cnnc1CNC(=O)C(=O)[O-]	50422093	169059069	/nfs/dbraw/zinc/05/90/69/169059069.db2.gz	JQTHVJARBVIZSF-UHFFFAOYSA-N	-1	0	184.155	-1.484	20	0		AAADRM
Cc1nc(=O)[n-]c(=O)[nH]1	17326688	168930873	/nfs/dbraw/zinc/93/08/73/168930873.db2.gz	KZVYWMJOLANZSI-UHFFFAOYSA-N	-1	0	127.103	-1.233	20	0	in-vitro	AAADRM
NC(=O)CC[C@H](NO)C(=O)[O-]	5112886	169149539	/nfs/dbraw/zinc/14/95/39/169149539.db2.gz	VQINCDSXSZLRHY-VKHMYHEASA-N	-1	0	162.145	-1.316	20	0		AAADRM
NC(=O)CCNC(=O)C(=O)[O-]	36748891	169149917	/nfs/dbraw/zinc/14/99/17/169149917.db2.gz	BKBGFROWRNXHBX-UHFFFAOYSA-N	-1	0	160.129	-1.937	20	0	in-vitro	AAADRM
NC(=O)CN1CCO[C@@H](C(=O)[O-])C1	43704130	169150478	/nfs/dbraw/zinc/15/04/78/169150478.db2.gz	KSTDDYYMQYNIRU-RXMQYKEDSA-N	-1	0	188.183	-1.743	20	0		AAADRM
NC(=O)CNC(=O)COCC(=O)[O-]	41044677	169150595	/nfs/dbraw/zinc/15/05/95/169150595.db2.gz	HINFNTLNBAUPIU-UHFFFAOYSA-N	-1	0	190.155	-2.311	20	0		AAADRM
NC(=O)CNC(=O)CC(=O)[O-]	50914002	169150781	/nfs/dbraw/zinc/15/07/81/169150781.db2.gz	QMWPWYKVRUTRIC-UHFFFAOYSA-N	-1	0	160.129	-1.937	20	0		AAADRM
NC(=O)CNC(=O)[C@H]1C[C@@H]1C(=O)[O-]	37461321	169150928	/nfs/dbraw/zinc/15/09/28/169150928.db2.gz	DGPCUGVZEFMFIR-IMJSIDKUSA-N	-1	0	186.167	-1.691	20	0		AAADRM
NC(=O)CNC(=O)[C@@H]1C[C@H]1C(=O)[O-]	37461320	169151312	/nfs/dbraw/zinc/15/13/12/169151312.db2.gz	DGPCUGVZEFMFIR-QWWZWVQMSA-N	-1	0	186.167	-1.691	20	0		AAADRM
NC(=O)CNC(=O)C1(C(=O)[O-])CC1	50289676	169152040	/nfs/dbraw/zinc/15/20/40/169152040.db2.gz	IHOHCJPHFRZNCM-UHFFFAOYSA-N	-1	0	186.167	-1.547	20	0		AAADRM
NC(=O)CN1CCO[C@H](C(=O)[O-])C1	43704128	169152069	/nfs/dbraw/zinc/15/20/69/169152069.db2.gz	KSTDDYYMQYNIRU-YFKPBYRVSA-N	-1	0	188.183	-1.743	20	0		AAADRM
NC(=O)CNC(=O)[C@@H]1C[C@@H]1C(=O)[O-]	37461322	169152086	/nfs/dbraw/zinc/15/20/86/169152086.db2.gz	DGPCUGVZEFMFIR-DMTCNVIQSA-N	-1	0	186.167	-1.691	20	0		AAADRM
NC(=O)CNC(=O)[C@H]1C[C@H]1C(=O)[O-]	37461319	169152128	/nfs/dbraw/zinc/15/21/28/169152128.db2.gz	DGPCUGVZEFMFIR-IUYQGCFVSA-N	-1	0	186.167	-1.691	20	0		AAADRM
NC(=O)Cc1nc(C(=O)[O-])cc(=O)[nH]1	95093070	169154587	/nfs/dbraw/zinc/15/45/87/169154587.db2.gz	XZQLAPZKVPCXQD-UHFFFAOYSA-N	-1	0	197.150	-1.504	20	0		AAADRM
NC(=O)N1CCO[C@@H](C(=O)[O-])C1	49871614	169156215	/nfs/dbraw/zinc/15/62/15/169156215.db2.gz	UDQBNSBQJGFWMM-SCSAIBSYSA-N	-1	0	174.156	-1.150	20	0		AAADRM
NC(=O)NC(=O)CSCC(=O)[O-]	22171028	169156282	/nfs/dbraw/zinc/15/62/82/169156282.db2.gz	LSIVMWABNMKEEP-UHFFFAOYSA-N	-1	0	192.196	-1.001	20	0		AAADRM
NC(=O)N1CCO[C@H](C(=O)[O-])C1	49871613	169156993	/nfs/dbraw/zinc/15/69/93/169156993.db2.gz	UDQBNSBQJGFWMM-BYPYZUCNSA-N	-1	0	174.156	-1.150	20	0		AAADRM
NC(=O)NC1=NC(=O)[N-]C1=O	24779397	169158573	/nfs/dbraw/zinc/15/85/73/169158573.db2.gz	MFAONEQLPARJAO-UHFFFAOYSA-N	-1	0	156.101	-1.697	20	0	in-vitro	AAADRM
NNCC(=O)[O-]	19170177	169236841	/nfs/dbraw/zinc/23/68/41/169236841.db2.gz	RRBZUCWNYQUCTR-UHFFFAOYSA-N	-1	0	90.082	-1.466	20	0	in-vitro	AAADRM
[NH3+][C@H](CNC(=O)C(=O)[O-])C(=O)[O-]	3871712	169265298	/nfs/dbraw/zinc/26/52/98/169265298.db2.gz	NEEQFPMRODQIKX-UWTATZPHSA-N	-1	0	176.128	-2.401	20	0	endogenous,in-man	AAADRM
N[C@H]1CS(=O)(=O)[N-]C1=O	29208475	169276889	/nfs/dbraw/zinc/27/68/89/169276889.db2.gz	YNGHWOLHQBCKHS-REOHCLBHSA-N	-1	0	150.159	-1.386	20	0		AAADRM
Nc1cc(=O)[nH]c(CC(=O)[O-])n1	82529160	169284056	/nfs/dbraw/zinc/28/40/56/169284056.db2.gz	YXMXITMOHMTEQC-UHFFFAOYSA-N	-1	0	169.140	-1.021	20	0		AAADRM
Nc1ccc2c([O-])cc(=O)[nH]c2n1	100044070	169294885	/nfs/dbraw/zinc/29/48/85/169294885.db2.gz	AWHDSNORIIMQRU-UHFFFAOYSA-N	-1	0	177.163	-1.120	20	0		AAADRM
NC1=NC(CO)C(=O)C(=O)[N-]1	37638067	169306153	/nfs/dbraw/zinc/30/61/53/169306153.db2.gz	IXQZHQFUKUXMIB-UHFFFAOYSA-N	-1	0	157.129	-1.450	20	0		AAADRM
Nc1nccnc1C(=O)NCC(=O)[O-]	75598703	169310267	/nfs/dbraw/zinc/31/02/67/169310267.db2.gz	MDIOMBBLAAQFML-UHFFFAOYSA-N	-1	0	196.166	-1.127	20	0		AAADRM
O=C(CNC(=O)C(=O)[O-])NC1CC1	36782759	169320448	/nfs/dbraw/zinc/32/04/48/169320448.db2.gz	ZKNSREKJZFFJMN-UHFFFAOYSA-N	-1	0	186.167	-1.534	20	0		AAADRM
O=C(NCCO)[C@H]1C[C@H]1C(=O)[O-]	37792722	169329266	/nfs/dbraw/zinc/32/92/66/169329266.db2.gz	KKOGLCIWHDIDTA-CRCLSJGQSA-N	-1	0	173.168	-1.184	20	0		AAADRM
O=C(N[C@@H](CO)C(=O)[O-])c1ccn[nH]1	37451572	169330801	/nfs/dbraw/zinc/33/08/01/169330801.db2.gz	MBEFXHLUFKDZQZ-YFKPBYRVSA-N	-1	0	199.166	-1.415	20	0		AAADRM
O=C(N[C@@H](CO)C(=O)[O-])c1cn[nH]c1	36778254	169331334	/nfs/dbraw/zinc/33/13/34/169331334.db2.gz	KYNNSLXGUAMSMZ-YFKPBYRVSA-N	-1	0	199.166	-1.415	20	0		AAADRM
O=C(N[C@@H](CO)C(=O)[O-])C1CC1	21954448	169331581	/nfs/dbraw/zinc/33/15/81/169331581.db2.gz	MOBCUDTYMHWIDK-YFKPBYRVSA-N	-1	0	173.168	-1.042	20	0		AAADRM
O=C(N[C@H](CO)C(=O)[O-])C1CC1	21954446	169332221	/nfs/dbraw/zinc/33/22/21/169332221.db2.gz	MOBCUDTYMHWIDK-RXMQYKEDSA-N	-1	0	173.168	-1.042	20	0		AAADRM
O=C(N[C@H](CO)C(=O)[O-])c1cn[nH]c1	36778255	169332455	/nfs/dbraw/zinc/33/24/55/169332455.db2.gz	KYNNSLXGUAMSMZ-RXMQYKEDSA-N	-1	0	199.166	-1.415	20	0		AAADRM
O=C([O-])C1C[C@H](O)C(O)[C@@H](O)C1	39205638	169336728	/nfs/dbraw/zinc/33/67/28/169336728.db2.gz	SOWVWGZSLABJMC-CHJPALPBSA-N	-1	0	176.168	-1.436	20	0		AAADRM
O=C([O-])C1C[C@@H](O)C(O)[C@H](O)C1	13543863	169336738	/nfs/dbraw/zinc/33/67/38/169336738.db2.gz	SOWVWGZSLABJMC-WATOWXBHSA-N	-1	0	176.168	-1.436	20	0		AAADRM
O=C([O-])CCNC(=O)Cn1cnnn1	19489036	169338433	/nfs/dbraw/zinc/33/84/33/169338433.db2.gz	NWYYDBXKPUDUHQ-UHFFFAOYSA-N	-1	0	199.170	-1.736	20	0		AAADRM
O=C([O-])CNC(=O)c1cn[nH]n1	39058861	169340912	/nfs/dbraw/zinc/34/09/12/169340912.db2.gz	PZKAJWMBFMMAIF-UHFFFAOYSA-N	-1	0	170.128	-1.381	20	0		AAADRM
O=C([O-])CNC(=O)[C@@H]1COCCO1	36973074	169340919	/nfs/dbraw/zinc/34/09/19/169340919.db2.gz	LZFXMZLMGZAKIS-YFKPBYRVSA-N	-1	0	189.167	-1.397	20	0		AAADRM
O=C([O-])CNC(=O)CO	38391885	169340951	/nfs/dbraw/zinc/34/09/51/169340951.db2.gz	KQBFNLRVOIBBDR-UHFFFAOYSA-N	-1	0	133.103	-1.821	20	0		AAADRM
O=C([O-])CNC(=O)c1ccc(=O)[nH]n1	32026777	169340979	/nfs/dbraw/zinc/34/09/79/169340979.db2.gz	LUPAJCKRXBDGCJ-UHFFFAOYSA-N	-1	0	197.150	-1.003	20	0		AAADRM
O=C([O-])CNC(=O)[C@@H]1CSCN1	32023753	169341048	/nfs/dbraw/zinc/34/10/48/169341048.db2.gz	NXTYBQWVXDPCKQ-BYPYZUCNSA-N	-1	0	190.224	-1.150	20	0		AAADRM
O=C([O-])CNC(=O)[C@H]1CSCN1	32023756	169341100	/nfs/dbraw/zinc/34/11/00/169341100.db2.gz	NXTYBQWVXDPCKQ-SCSAIBSYSA-N	-1	0	190.224	-1.150	20	0		AAADRM
O=C([O-])CNC(=O)Cn1cnnn1	19424019	169341186	/nfs/dbraw/zinc/34/11/86/169341186.db2.gz	JVFFBVITRUPXIO-UHFFFAOYSA-N	-1	0	185.143	-2.126	20	0		AAADRM
O=C([O-])CNC(=O)[C@H]1COCCO1	36973076	169341441	/nfs/dbraw/zinc/34/14/41/169341441.db2.gz	LZFXMZLMGZAKIS-RXMQYKEDSA-N	-1	0	189.167	-1.397	20	0		AAADRM
O=C([O-])CNC(=O)[C@H]1CCC(=O)N1	19479445	169341659	/nfs/dbraw/zinc/34/16/59/169341659.db2.gz	HLPLTUJPJMFPMP-SCSAIBSYSA-N	-1	0	186.167	-1.534	20	0		AAADRM
O=C([O-])C[C@@H](O)CO	3593481	169342308	/nfs/dbraw/zinc/34/23/08/169342308.db2.gz	DZAIOXUZHHTJKN-GSVOUGTGSA-N	-1	0	120.104	-1.186	20	0	endogenous,in-man	AAADRM
O=C([O-])COCC(=O)NCCO	41044754	169342457	/nfs/dbraw/zinc/34/24/57/169342457.db2.gz	MIESCGKAZDQLNP-UHFFFAOYSA-N	-1	0	177.156	-1.804	20	0		AAADRM
O=C([O-])COCC(=O)NCCCO	41042250	169342462	/nfs/dbraw/zinc/34/24/62/169342462.db2.gz	WLZJEYMYEPYNOL-UHFFFAOYSA-N	-1	0	191.183	-1.414	20	0		AAADRM
O=C([O-])Cn1nc2n(c1=O)CCOC2	74942488	169345151	/nfs/dbraw/zinc/34/51/51/169345151.db2.gz	QXWHDSPMBIHHBG-UHFFFAOYSA-N	-1	0	199.166	-1.340	20	0		AAADRM
O=C([O-])[C@@H](O)CN1CCOCC1	84444074	169346207	/nfs/dbraw/zinc/34/62/07/169346207.db2.gz	XGLLRUJTMQIUHX-LURJTMIESA-N	-1	0	175.184	-1.236	20	0		AAADRM
O=C([O-])[C@@H]1C[C@@H](C(=O)[O-])[NH2+]1	2560277	169348687	/nfs/dbraw/zinc/34/86/87/169348687.db2.gz	JMVIGOFRIJJUAW-HRFVKAFMSA-N	-1	0	145.114	-1.114	20	0	in-vitro	AAADRM
O=C([O-])[C@@H]1CN(CCO)CCO1	44471305	169348927	/nfs/dbraw/zinc/34/89/27/169348927.db2.gz	MZOBUHHHTNQKNC-LURJTMIESA-N	-1	0	175.184	-1.236	20	0		AAADRM
O=C([O-])[C@@H]1C[C@H]1C(=O)NCCO	37792723	169349715	/nfs/dbraw/zinc/34/97/15/169349715.db2.gz	KKOGLCIWHDIDTA-RFZPGFLSSA-N	-1	0	173.168	-1.184	20	0		AAADRM
O=C([O-])[C@H](O)CN1CCOCC1	84444075	169350869	/nfs/dbraw/zinc/35/08/69/169350869.db2.gz	XGLLRUJTMQIUHX-ZCFIWIBFSA-N	-1	0	175.184	-1.236	20	0		AAADRM
O=C([O-])[C@H]1C[C@@H]1C(=O)NCCO	37792724	169353807	/nfs/dbraw/zinc/35/38/07/169353807.db2.gz	KKOGLCIWHDIDTA-WHFBIAKZSA-N	-1	0	173.168	-1.184	20	0		AAADRM
O=C([O-])[C@H]1CN(CCO)CCO1	44471308	169354029	/nfs/dbraw/zinc/35/40/29/169354029.db2.gz	MZOBUHHHTNQKNC-ZCFIWIBFSA-N	-1	0	175.184	-1.236	20	0		AAADRM
O=C([O-])[C@H]1C[C@H]1C(=O)NCCO	37792725	169354678	/nfs/dbraw/zinc/35/46/78/169354678.db2.gz	KKOGLCIWHDIDTA-UHNVWZDZSA-N	-1	0	173.168	-1.184	20	0		AAADRM
O=C([O-])c1cn(C[C@@H](O)CO)nn1	62305929	169359532	/nfs/dbraw/zinc/35/95/32/169359532.db2.gz	WFZMYYRHESEENB-SCSAIBSYSA-N	-1	0	187.155	-1.671	20	0		AAADRM
O=C([O-])c1cn(C[C@H](O)CO)nn1	62305927	169359614	/nfs/dbraw/zinc/35/96/14/169359614.db2.gz	WFZMYYRHESEENB-BYPYZUCNSA-N	-1	0	187.155	-1.671	20	0		AAADRM
O=C([O-])c1cnn(C[C@@H](O)CO)c1	122166895	169360275	/nfs/dbraw/zinc/36/02/75/169360275.db2.gz	LJCIAJXZIJNBOX-ZCFIWIBFSA-N	-1	0	186.167	-1.066	20	0		AAADRM
O=C([O-])c1cnn(C[C@H](O)CO)c1	122166674	169361000	/nfs/dbraw/zinc/36/10/00/169361000.db2.gz	LJCIAJXZIJNBOX-LURJTMIESA-N	-1	0	186.167	-1.066	20	0		AAADRM
O=C1CCN(C(=O)C(=O)[O-])CCN1	62101656	169374167	/nfs/dbraw/zinc/37/41/67/169374167.db2.gz	XHODGSGRZVTETF-UHFFFAOYSA-N	-1	0	186.167	-1.581	20	0		AAADRM
O=C1CNC(=O)C(=O)[N-]1	91301643	169377492	/nfs/dbraw/zinc/37/74/92/169377492.db2.gz	YMRCYAMOHVNOSM-UHFFFAOYSA-N	-1	0	128.087	-2.241	20	0		AAADRM
O=C1CN(C(=O)C(=O)[O-])CCN1	35320566	169377834	/nfs/dbraw/zinc/37/78/34/169377834.db2.gz	LICZRPAIHHSQOA-UHFFFAOYSA-N	-1	0	172.140	-1.971	20	0		AAADRM
O=C1COC[C@@H](C(=O)[O-])N1	82522353	169379230	/nfs/dbraw/zinc/37/92/30/169379230.db2.gz	JDBBSFGAXADKEE-VKHMYHEASA-N	-1	0	145.114	-1.414	20	0		AAADRM
O=C1COC[C@H](C(=O)[O-])N1	82522352	169379484	/nfs/dbraw/zinc/37/94/84/169379484.db2.gz	JDBBSFGAXADKEE-GSVOUGTGSA-N	-1	0	145.114	-1.414	20	0		AAADRM
O=C1NC[C@@H](C(=O)[O-])C(=O)N1	67172082	169387200	/nfs/dbraw/zinc/38/72/00/169387200.db2.gz	WPICHSHYZZLJMY-UWTATZPHSA-N	-1	0	158.113	-1.473	20	0		AAADRM
O=C1NC[C@H](C(=O)[O-])C(=O)N1	67172081	169387657	/nfs/dbraw/zinc/38/76/57/169387657.db2.gz	WPICHSHYZZLJMY-REOHCLBHSA-N	-1	0	158.113	-1.473	20	0		AAADRM
O=C([O-])C(=O)NCCO	5113603	171015860	/nfs/dbraw/zinc/01/58/60/171015860.db2.gz	IYENBEYPOIXIHY-UHFFFAOYSA-N	-1	0	133.103	-1.821	20	0		AAADRM
O=C1NC(=O)[C@@H](F)[C@H](C(=O)[O-])N1	31393815	171048447	/nfs/dbraw/zinc/04/84/47/171048447.db2.gz	KYPUTJBHYWWLKK-NHYDCYSISA-N	-1	0	176.103	-1.179	20	0		AAADRM
O=C([O-])C(=O)NC[C@H]1COCCO1	38063290	171068626	/nfs/dbraw/zinc/06/86/26/171068626.db2.gz	QQXWSKLDKNWUKO-YFKPBYRVSA-N	-1	0	189.167	-1.397	20	0		AAADRM
O=C([O-])C(=O)NC[C@@H]1COCCO1	38063289	171068722	/nfs/dbraw/zinc/06/87/22/171068722.db2.gz	QQXWSKLDKNWUKO-RXMQYKEDSA-N	-1	0	189.167	-1.397	20	0		AAADRM
O=C([O-])CCC(=O)NC[C@@H](O)CO	83341604	171089029	/nfs/dbraw/zinc/08/90/29/171089029.db2.gz	NPNFLZNIXAJGPS-RXMQYKEDSA-N	-1	0	191.183	-1.679	20	0		AAADRM
O=C([O-])C(=O)N[C@@H]1CCCNC1=O	50392698	171095875	/nfs/dbraw/zinc/09/58/75/171095875.db2.gz	CUSDALBWEBQMBN-SCSAIBSYSA-N	-1	0	186.167	-1.534	20	0		AAADRM
O=C([O-])C(=O)N[C@H]1CCCNC1=O	50392696	171096023	/nfs/dbraw/zinc/09/60/23/171096023.db2.gz	CUSDALBWEBQMBN-BYPYZUCNSA-N	-1	0	186.167	-1.534	20	0		AAADRM
O=C([O-])CC(=O)N1CCNC(=O)C1	50914006	171096718	/nfs/dbraw/zinc/09/67/18/171096718.db2.gz	ZDCZXSAABOCZPG-UHFFFAOYSA-N	-1	0	186.167	-1.581	20	0		AAADRM
[NH3+]CC(=O)N[C@H](C(=O)[O-])C1CC1	54523755	171099151	/nfs/dbraw/zinc/09/91/51/171099151.db2.gz	OBGSSLBJMOHXCN-LURJTMIESA-N	-1	0	172.184	-1.076	20	0		AAADRM
O=C([O-])C(=O)N(CCO)CCO	40751092	171134953	/nfs/dbraw/zinc/13/49/53/171134953.db2.gz	NJWDPSXFIVMIHY-UHFFFAOYSA-N	-1	0	177.156	-2.116	20	0		AAADRM
O=C1NC(=O)[C@H](F)[C@H](C(=O)[O-])N1	13511852	171163747	/nfs/dbraw/zinc/16/37/47/171163747.db2.gz	KYPUTJBHYWWLKK-JCYAYHJZSA-N	-1	0	176.103	-1.383	20	0		AAADRM
O=C1NC(=O)[C@H](F)[C@@H](C(=O)[O-])N1	13511855	171163920	/nfs/dbraw/zinc/16/39/20/171163920.db2.gz	KYPUTJBHYWWLKK-NCGGTJAESA-N	-1	0	176.103	-1.383	20	0		AAADRM
O=C([O-])CCC(=O)NCCO	31978988	171183533	/nfs/dbraw/zinc/18/35/33/171183533.db2.gz	DRIXHLZKJCLQJN-UHFFFAOYSA-N	-1	0	161.157	-1.040	20	0		AAADRM
O=C1NC(=O)[C@@H](F)[C@@H](C(=O)[O-])N1	31393820	171225655	/nfs/dbraw/zinc/22/56/55/171225655.db2.gz	KYPUTJBHYWWLKK-LWMBPPNESA-N	-1	0	176.103	-1.179	20	0		AAADRM
COC(=O)CNC(=O)[C@H](C)C(=O)[O-]	165383731	344262996	/nfs/dbraw/zinc/26/29/96/344262996.db2.gz	WRKIIJNWFAZISQ-BYPYZUCNSA-N	-1	0	189.167	-1.004	20	0		AAADRM
C[NH2+]CC(=O)[N-]S(C)(=O)=O	218763290	344415705	/nfs/dbraw/zinc/41/57/05/344415705.db2.gz	ORHVBKCBXUCYIL-UHFFFAOYSA-N	-1	0	166.202	-1.718	20	0		AAADRM
O=C([O-])C(=O)N[C@@H]1COC[C@H]1O	306196661	345086283	/nfs/dbraw/zinc/08/62/83/345086283.db2.gz	WDYFAURVRKTKLO-QWWZWVQMSA-N	-1	0	175.140	-2.053	20	0		AAADRM
NC1C(=O)NC(=S)N=C1[O-]	100053596	204020409	/nfs/dbraw/zinc/02/04/09/204020409.db2.gz	WZBBBQBIROLPEL-UHFFFAOYSA-N	-1	0	159.170	-2.155	20	0		AAADRM
C[C@@H]1CN(C(=O)C(=O)[O-])C[C@H]1O	307532600	346096080	/nfs/dbraw/zinc/09/60/80/346096080.db2.gz	ZLWIGOCRBSUFDZ-RFZPGFLSSA-N	-1	0	173.168	-1.090	20	0		AAADRM
NC(=O)N1C[C@@H](C(=O)[O-])C[C@@H](O)C1	401936034	346624394	/nfs/dbraw/zinc/62/43/94/346624394.db2.gz	MPOMWRCUBWGFEL-CRCLSJGQSA-N	-1	0	188.183	-1.168	20	0		AAADRM
O=C(Nn1cnnc1)c1nc[nH]n1	1064775	342943232	/nfs/dbraw/zinc/94/32/32/342943232.db2.gz	YJAIYESQABTXGT-UHFFFAOYSA-N	-1	0	179.143	-1.220	20	0		AAADRM
C[NH2+]CC(=O)NCC(=O)[O-]	2575478	342978055	/nfs/dbraw/zinc/97/80/55/342978055.db2.gz	XBSXVUHHZXULRO-UHFFFAOYSA-N	-1	0	146.146	-1.593	20	0	in-vitro	AAADRM
C[C@H](NC(=O)C(=O)[O-])C(N)=O	35797120	343139792	/nfs/dbraw/zinc/13/97/92/343139792.db2.gz	KXWQSGHVULUSNH-REOHCLBHSA-N	-1	0	160.129	-1.939	20	0		AAADRM
CNC(=O)[C@H](C)NC(=O)C(=O)[O-]	42576398	343247493	/nfs/dbraw/zinc/24/74/93/343247493.db2.gz	YWZZKPJYPZJMDB-VKHMYHEASA-N	-1	0	174.156	-1.678	20	0		AAADRM
C[C@H](O)CNC(=O)C(=O)[O-]	58848355	343341458	/nfs/dbraw/zinc/34/14/58/343341458.db2.gz	AXCHCVCFJAIPIL-VKHMYHEASA-N	-1	0	147.130	-1.432	20	0		AAADRM
C[C@@H](O)CNC(=O)C(=O)[O-]	58848359	343341443	/nfs/dbraw/zinc/34/14/43/343341443.db2.gz	AXCHCVCFJAIPIL-GSVOUGTGSA-N	-1	0	147.130	-1.432	20	0		AAADRM
O=C([O-])C(=O)N1CC[C@H](O)C1	61713367	343363112	/nfs/dbraw/zinc/36/31/12/343363112.db2.gz	DKPJSRDSBKJWNG-BYPYZUCNSA-N	-1	0	159.141	-1.336	20	0		AAADRM
CN(CC(=O)[O-])c1nnnn1C	62938573	343385830	/nfs/dbraw/zinc/38/58/30/343385830.db2.gz	UPOIHBSTSSMMQA-UHFFFAOYSA-N	-1	0	171.160	-1.269	20	0		AAADRM
Cn1ccc(=O)n(CC(=O)[O-])c1=O	70168681	343476782	/nfs/dbraw/zinc/47/67/82/343476782.db2.gz	SBLOSXMBWDCPLK-UHFFFAOYSA-N	-1	0	184.151	-1.368	20	0		AAADRM
CO[N-]C(=O)CN1C(=O)CNC1=O	70268210	343486038	/nfs/dbraw/zinc/48/60/38/343486038.db2.gz	SPVQMZAGJPDKFG-UHFFFAOYSA-N	-1	0	187.155	-1.784	20	0		AAADRM
CO[N-]C(=O)[C@H](C)NC(N)=O	70268177	343486129	/nfs/dbraw/zinc/48/61/29/343486129.db2.gz	IUEXADSCNFJRFL-VKHMYHEASA-N	-1	0	161.161	-1.279	20	0		AAADRM
CO[N-]C(=O)CS(C)(=O)=O	70269157	343486675	/nfs/dbraw/zinc/48/66/75/343486675.db2.gz	SPNRSTCADMNJBB-UHFFFAOYSA-N	-1	0	167.186	-1.291	20	0		AAADRM
NC(=O)CN1CC(C(=O)[O-])C1	70569618	343494383	/nfs/dbraw/zinc/49/43/83/343494383.db2.gz	HQXKZMOWXDIOQO-UHFFFAOYSA-N	-1	0	158.157	-1.512	20	0		AAADRM
O=C([O-])C(=O)NCc1nc[nH]n1	70820615	343533391	/nfs/dbraw/zinc/53/33/91/343533391.db2.gz	MHBQLZKKLPTQGN-UHFFFAOYSA-N	-1	0	170.128	-1.495	20	0		AAADRM
O=C([O-])CN1CC(O)C1	70840968	343537315	/nfs/dbraw/zinc/53/73/15/343537315.db2.gz	OEEIAGDJEQSNKP-UHFFFAOYSA-N	-1	0	131.131	-1.253	20	0		AAADRM
CNS(=O)(=O)N1CCOC1=O	114801903	343764194	/nfs/dbraw/zinc/76/41/94/343764194.db2.gz	CNNXCPSAPSNRGK-UHFFFAOYSA-N	-1	0	180.185	-1.097	20	0		AAADRM
C[C@H]([NH3+])c1nc([O-])c(F)c(=O)[n-]1	131449734	343885752	/nfs/dbraw/zinc/88/57/52/343885752.db2.gz	RGDIHSHSQSPTHV-REOHCLBHSA-N	-1	0	173.147	-1.273	20	0		AAADRM
C[C@@H]([NH3+])c1nc([O-])c(F)c(=O)[n-]1	131449929	343885846	/nfs/dbraw/zinc/88/58/46/343885846.db2.gz	RGDIHSHSQSPTHV-UWTATZPHSA-N	-1	0	173.147	-1.273	20	0		AAADRM
[NH3+]CCc1nc([O-])c(F)c(=O)[n-]1	131450204	343885977	/nfs/dbraw/zinc/88/59/77/343885977.db2.gz	QWNMIQZPPKJIJD-UHFFFAOYSA-N	-1	0	173.147	-1.272	20	0		AAADRM
O=C([O-])C(=O)N1CC[C@H](CO)C1	156849098	344096606	/nfs/dbraw/zinc/09/66/06/344096606.db2.gz	PKZNYXXQGXRROQ-YFKPBYRVSA-N	-1	0	173.168	-1.088	20	0		AAADRM
[NH3+]Cc1nc([O-])c(F)c(=O)[n-]1	157685890	344112017	/nfs/dbraw/zinc/11/20/17/344112017.db2.gz	IASQSRKCIMGSCC-UHFFFAOYSA-N	-1	0	159.120	-1.662	20	0		AAADRM
NS(=O)(=O)N1CC[C@H](C(=O)[O-])C1	167428501	344304757	/nfs/dbraw/zinc/30/47/57/344304757.db2.gz	SJBVKGFJUUXYDC-BYPYZUCNSA-N	-1	0	194.212	-1.404	20	0		AAADRM
COC(=O)CNC(=O)[C@@H](C)C(=O)[O-]	165383845	344263044	/nfs/dbraw/zinc/26/30/44/344263044.db2.gz	WRKIIJNWFAZISQ-SCSAIBSYSA-N	-1	0	189.167	-1.004	20	0		AAADRM
NS(=O)(=O)N1CC[C@@H](C(=O)[O-])C1	167428366	344304875	/nfs/dbraw/zinc/30/48/75/344304875.db2.gz	SJBVKGFJUUXYDC-SCSAIBSYSA-N	-1	0	194.212	-1.404	20	0		AAADRM
O=C1C[C@H](NC(=O)C(=O)[O-])CN1	229355846	344592007	/nfs/dbraw/zinc/59/20/07/344592007.db2.gz	GUUSBZZRXZXCLB-VKHMYHEASA-N	-1	0	172.140	-1.924	20	0		AAADRM
O=C1C[C@@H](NC(=O)C(=O)[O-])CN1	229355855	344592318	/nfs/dbraw/zinc/59/23/18/344592318.db2.gz	GUUSBZZRXZXCLB-GSVOUGTGSA-N	-1	0	172.140	-1.924	20	0		AAADRM
O=C([O-])CC(=O)N[C@H]1CNC(=O)C1	229367926	344592746	/nfs/dbraw/zinc/59/27/46/344592746.db2.gz	CZUMLGGNZJSXNW-SCSAIBSYSA-N	-1	0	186.167	-1.534	20	0		AAADRM
O=C([O-])CC(=O)N[C@@H]1CNC(=O)C1	229367921	344592764	/nfs/dbraw/zinc/59/27/64/344592764.db2.gz	CZUMLGGNZJSXNW-BYPYZUCNSA-N	-1	0	186.167	-1.534	20	0		AAADRM
NC(=O)[C@@H]1CCN(C(=O)C(=O)[O-])C1	231456264	344653534	/nfs/dbraw/zinc/65/35/34/344653534.db2.gz	MKDMCGVHTNLRQE-SCSAIBSYSA-N	-1	0	186.167	-1.595	20	0		AAADRM
NC(=O)[C@H]1CCN(C(=O)C(=O)[O-])C1	231456290	344653686	/nfs/dbraw/zinc/65/36/86/344653686.db2.gz	MKDMCGVHTNLRQE-BYPYZUCNSA-N	-1	0	186.167	-1.595	20	0		AAADRM
C[NH2+][C@@H](C)C(=O)[N-]S(C)(=O)=O	234377926	344719289	/nfs/dbraw/zinc/71/92/89/344719289.db2.gz	JOZJYHOKHOOIBJ-BYPYZUCNSA-N	-1	0	180.229	-1.330	20	0		AAADRM
CS(=O)(=O)[N-]C(=O)C1(N)CCC1	235047747	344732123	/nfs/dbraw/zinc/73/21/23/344732123.db2.gz	GUICPNQZTDMLCE-UHFFFAOYSA-N	-1	0	192.240	-1.056	20	0		AAADRM
C[C@@H](N)C(=O)[N-]S(C)(=O)=O	235155182	344734436	/nfs/dbraw/zinc/73/44/36/344734436.db2.gz	BPIVTUGBDFCMLD-GSVOUGTGSA-N	-1	0	166.202	-1.591	20	0		AAADRM
C[C@H](N)C(=O)[N-]S(C)(=O)=O	235500104	344752242	/nfs/dbraw/zinc/75/22/42/344752242.db2.gz	BPIVTUGBDFCMLD-VKHMYHEASA-N	-1	0	166.202	-1.591	20	0		AAADRM
O=C([O-])C(=O)N1C[C@H](O)[C@H](O)C1	236571426	344789264	/nfs/dbraw/zinc/78/92/64/344789264.db2.gz	BBWUEFVSVNECOY-ZXZARUISSA-N	-1	0	175.140	-2.365	20	0		AAADRM
Cn1c([O-])c(C(N)=O)c(=O)n(C)c1=O	238316667	344800308	/nfs/dbraw/zinc/80/03/08/344800308.db2.gz	SFDVIKZFBDAKJY-UHFFFAOYSA-N	-1	0	199.166	-1.862	20	0		AAADRM
COC(=O)CCNC(=O)C(=O)[O-]	260141817	344952286	/nfs/dbraw/zinc/95/22/86/344952286.db2.gz	UVIYOXUBVYZLLE-UHFFFAOYSA-N	-1	0	175.140	-1.250	20	0		AAADRM
O=C([O-])C(=O)N[C@@H]1COC[C@@H]1O	306196658	345086223	/nfs/dbraw/zinc/08/62/23/345086223.db2.gz	WDYFAURVRKTKLO-DMTCNVIQSA-N	-1	0	175.140	-2.053	20	0		AAADRM
O=C1CN(NC(=O)C(=O)[O-])C(=O)N1	306199264	345087991	/nfs/dbraw/zinc/08/79/91/345087991.db2.gz	ZOOIPMLHWZIETI-UHFFFAOYSA-N	-1	0	187.111	-2.346	20	0		AAADRM
CC(=O)NCc1n[nH]c(=O)[n-]1	306244681	345136507	/nfs/dbraw/zinc/13/65/07/345136507.db2.gz	VHXCDKUZPJOQDC-UHFFFAOYSA-N	-1	0	156.145	-1.266	20	0		AAADRM
C[C@@H](CO)NC(=O)c1nc(=O)[nH][n-]1	306277183	345164196	/nfs/dbraw/zinc/16/41/96/345164196.db2.gz	MXIFMQFTFRJJCV-VKHMYHEASA-N	-1	0	186.171	-1.791	20	0		AAADRM
C[C@H](CO)NC(=O)C(=O)[O-]	306332665	345209345	/nfs/dbraw/zinc/20/93/45/345209345.db2.gz	DQFWOJRJPZGILO-GSVOUGTGSA-N	-1	0	147.130	-1.432	20	0		AAADRM
C[C@@H](CO)NC(=O)C(=O)[O-]	306332668	345209482	/nfs/dbraw/zinc/20/94/82/345209482.db2.gz	DQFWOJRJPZGILO-VKHMYHEASA-N	-1	0	147.130	-1.432	20	0		AAADRM
CNC(=O)NCC(=O)[N-]OC	306395275	345257628	/nfs/dbraw/zinc/25/76/28/345257628.db2.gz	GODVMFNROQTANU-UHFFFAOYSA-N	-1	0	161.161	-1.407	20	0		AAADRM
O=C([O-])C(=O)N1C[C@@H](O)C[C@@H](O)C1	306398540	345259793	/nfs/dbraw/zinc/25/97/93/345259793.db2.gz	JYKUIGJWCWHNLO-SYDPRGILSA-N	-1	0	189.167	-1.975	20	0		AAADRM
O=C(c1cc(=O)[nH][n-]1)N1CC(O)C1	306439886	345300504	/nfs/dbraw/zinc/30/05/04/345300504.db2.gz	HMTYNVYJYHVMQY-UHFFFAOYSA-N	-1	0	183.167	-1.935	20	0		AAADRM
CN(C)C(=O)c1n[nH]c(=O)[n-]c1=O	306456407	345316206	/nfs/dbraw/zinc/31/62/06/345316206.db2.gz	SGDUNUGSAGOKCT-UHFFFAOYSA-N	-1	0	184.155	-1.015	20	0		AAADRM
C[C@@H](O)CNC(=O)c1nc(=O)[nH][n-]1	306458254	345317568	/nfs/dbraw/zinc/31/75/68/345317568.db2.gz	YKOSBTMTYLYNNV-GSVOUGTGSA-N	-1	0	186.171	-1.791	20	0		AAADRM
CNC(=O)c1nc(=O)[nH][n-]1	306469486	345332220	/nfs/dbraw/zinc/33/22/20/345332220.db2.gz	OQJWPEZZFTWXPY-UHFFFAOYSA-N	-1	0	142.118	-1.542	20	0		AAADRM
CCNC(=O)c1cc(=O)[nH][n-]1	306471499	345334731	/nfs/dbraw/zinc/33/47/31/345334731.db2.gz	ZGUFSGIUPCLCTA-UHFFFAOYSA-N	-1	0	155.157	-1.002	20	0		AAADRM
CO[N-]C(=O)C1(NC(N)=O)CC1	306475007	345339890	/nfs/dbraw/zinc/33/98/90/345339890.db2.gz	GQODWQNNNSXUTB-UHFFFAOYSA-N	-1	0	173.172	-1.135	20	0		AAADRM
CO[N-]C(=O)C1(C(N)=O)CC1	306487056	345357292	/nfs/dbraw/zinc/35/72/92/345357292.db2.gz	JOZFXGXJTZQROI-UHFFFAOYSA-N	-1	0	158.157	-1.071	20	0		AAADRM
CO[N-]C(=O)CNC(C)=O	306520122	345391434	/nfs/dbraw/zinc/39/14/34/345391434.db2.gz	JVNGKCCBTLPCJY-UHFFFAOYSA-N	-1	0	146.146	-1.200	20	0		AAADRM
C[C@H](O)CNC(=O)c1nc(=O)[nH][n-]1	306524455	345397345	/nfs/dbraw/zinc/39/73/45/345397345.db2.gz	YKOSBTMTYLYNNV-VKHMYHEASA-N	-1	0	186.171	-1.791	20	0		AAADRM
CC1(CNC(=O)C(=O)[O-])OCCO1	306589585	345467089	/nfs/dbraw/zinc/46/70/89/345467089.db2.gz	OOCMBJOTZWXQCW-UHFFFAOYSA-N	-1	0	189.167	-1.050	20	0		AAADRM
O=C([O-])C(=O)N1C[C@H](O)C[C@H]1CO	306598527	345474542	/nfs/dbraw/zinc/47/45/42/345474542.db2.gz	XRFSFWVZTJYNHU-CRCLSJGQSA-N	-1	0	189.167	-1.975	20	0		AAADRM
C[C@H](O)C(=O)NCc1nc(=O)o[n-]1	306617805	345491182	/nfs/dbraw/zinc/49/11/82/345491182.db2.gz	RJYJHWJJOHCRIJ-VKHMYHEASA-N	-1	0	187.155	-1.640	20	0		AAADRM
C[C@H]1CN(C(=O)C(=O)[O-])CC(=O)N1	306625846	345497564	/nfs/dbraw/zinc/49/75/64/345497564.db2.gz	HCYDHXQRSDZUJC-BYPYZUCNSA-N	-1	0	186.167	-1.582	20	0		AAADRM
C[C@@H]1CN(C(=O)C(=O)[O-])CC(=O)N1	306625847	345497639	/nfs/dbraw/zinc/49/76/39/345497639.db2.gz	HCYDHXQRSDZUJC-SCSAIBSYSA-N	-1	0	186.167	-1.582	20	0		AAADRM
NC(=O)c1nc(=O)[nH][n-]1	306675879	345538191	/nfs/dbraw/zinc/53/81/91/345538191.db2.gz	UOQFAFZVQSFLCZ-UHFFFAOYSA-N	-1	0	128.091	-1.803	20	0		AAADRM
CC1(O)CN(C(=O)C(=O)[O-])C1	306683027	345544329	/nfs/dbraw/zinc/54/43/29/345544329.db2.gz	UILWNBURZGCTFI-UHFFFAOYSA-N	-1	0	159.141	-1.336	20	0		AAADRM
CONC(=O)c1nc(=O)[nH][n-]1	306689326	345548247	/nfs/dbraw/zinc/54/82/47/345548247.db2.gz	KRAKOZIEKGDEBI-UHFFFAOYSA-N	-1	0	158.117	-1.611	20	0		AAADRM
O=C([O-])C[N@@H+]1C[C@@H](O)C[C@@H](O)C1	306759825	345596265	/nfs/dbraw/zinc/59/62/65/345596265.db2.gz	PWIJEJXTESFIRN-OLQVQODUSA-N	-1	0	175.184	-1.502	20	0		AAADRM
C[C@H](CO)NC(=O)c1nc(=O)[nH][n-]1	306799399	345622844	/nfs/dbraw/zinc/62/28/44/345622844.db2.gz	MXIFMQFTFRJJCV-GSVOUGTGSA-N	-1	0	186.171	-1.791	20	0		AAADRM
O=C([O-])C(=O)N[C@@H]1[C@H]2COC[C@H]21	306918566	345698003	/nfs/dbraw/zinc/69/80/03/345698003.db2.gz	CDPICJIZOGRTSP-SCDXWVJYSA-N	-1	0	171.152	-1.168	20	0		AAADRM
O=C([N-]n1cn[nH]c1=O)C(F)F	306945513	345711970	/nfs/dbraw/zinc/71/19/70/345711970.db2.gz	LGCGMEWDJJXYHT-UHFFFAOYSA-N	-1	0	178.098	-1.093	20	0		AAADRM
CCNC(=O)c1nc(=O)[nH][n-]1	306947645	345713246	/nfs/dbraw/zinc/71/32/46/345713246.db2.gz	QIPSDLXRGITGPW-UHFFFAOYSA-N	-1	0	156.145	-1.152	20	0		AAADRM
CCO[N-]C(=O)C(=O)NC	306990434	345737672	/nfs/dbraw/zinc/73/76/72/345737672.db2.gz	IVYGQBYTEKHOLO-UHFFFAOYSA-N	-1	0	146.146	-1.200	20	0		AAADRM
O=C([O-])CN1CCOC[C@H](O)C1	307016500	345754791	/nfs/dbraw/zinc/75/47/91/345754791.db2.gz	RJSKMGXKLJCIGZ-ZCFIWIBFSA-N	-1	0	175.184	-1.236	20	0		AAADRM
O=C([O-])CN1CCOC[C@@H](O)C1	307016499	345755267	/nfs/dbraw/zinc/75/52/67/345755267.db2.gz	RJSKMGXKLJCIGZ-LURJTMIESA-N	-1	0	175.184	-1.236	20	0		AAADRM
O=C(c1nc(=O)[nH][n-]1)N1CC(O)C1	307144810	345838234	/nfs/dbraw/zinc/83/82/34/345838234.db2.gz	LZBOMRMLLLHUTK-UHFFFAOYSA-N	-1	0	184.155	-2.085	20	0		AAADRM
O=C([O-])C(=O)N[C@@H]1CC[C@H]1O	307169276	345861661	/nfs/dbraw/zinc/86/16/61/345861661.db2.gz	XQOCGCQBYJYGFB-QWWZWVQMSA-N	-1	0	159.141	-1.290	20	0		AAADRM
CN(C)C(=O)c1nc(=O)[nH][n-]1	307168945	345861679	/nfs/dbraw/zinc/86/16/79/345861679.db2.gz	WOAFKPMLNMIOHM-UHFFFAOYSA-N	-1	0	156.145	-1.200	20	0		AAADRM
CO[N-]C(=O)CNC(N)=O	307420931	346032052	/nfs/dbraw/zinc/03/20/52/346032052.db2.gz	HPSXGRQGMFBGEK-UHFFFAOYSA-N	-1	0	147.134	-1.668	20	0		AAADRM
C[C@H]1CN(C(=O)C(=O)[O-])C[C@@H]1O	307532602	346095788	/nfs/dbraw/zinc/09/57/88/346095788.db2.gz	ZLWIGOCRBSUFDZ-WHFBIAKZSA-N	-1	0	173.168	-1.090	20	0		AAADRM
C[C@@H]1CN(C(=O)C(=O)[O-])C[C@@H]1O	307532601	346095886	/nfs/dbraw/zinc/09/58/86/346095886.db2.gz	ZLWIGOCRBSUFDZ-UHNVWZDZSA-N	-1	0	173.168	-1.090	20	0		AAADRM
C[C@H]1CN(C(=O)C(=O)[O-])C[C@H]1O	307532599	346095971	/nfs/dbraw/zinc/09/59/71/346095971.db2.gz	ZLWIGOCRBSUFDZ-CRCLSJGQSA-N	-1	0	173.168	-1.090	20	0		AAADRM
O=C(c1nc(=O)[nH][n-]1)N1CCC1	307612328	346146487	/nfs/dbraw/zinc/14/64/87/346146487.db2.gz	IEUASYRLKGTSFH-UHFFFAOYSA-N	-1	0	168.156	-1.056	20	0		AAADRM
O=C1CN([N-]C(=O)C(F)F)C(=O)N1	307758770	346225706	/nfs/dbraw/zinc/22/57/06/346225706.db2.gz	PQIGMRBQHVPGIR-UHFFFAOYSA-N	-1	0	193.109	-1.166	20	0		AAADRM
CC(=O)NCc1nc(=O)o[n-]1	307760717	346227808	/nfs/dbraw/zinc/22/78/08/346227808.db2.gz	WRBILAMSPXSNGW-UHFFFAOYSA-N	-1	0	157.129	-1.001	20	0		AAADRM
COC(=O)[C@@H](C)CNC(=O)C(=O)[O-]	308332088	346290396	/nfs/dbraw/zinc/29/03/96/346290396.db2.gz	JFNPZLOVWNUABR-BYPYZUCNSA-N	-1	0	189.167	-1.004	20	0		AAADRM
COC(=O)[C@H](C)CNC(=O)C(=O)[O-]	308332089	346290586	/nfs/dbraw/zinc/29/05/86/346290586.db2.gz	JFNPZLOVWNUABR-SCSAIBSYSA-N	-1	0	189.167	-1.004	20	0		AAADRM
CNC(=O)CCCN=c1nn[n-]n1C	393678648	346580558	/nfs/dbraw/zinc/58/05/58/346580558.db2.gz	NUAAYEXJFXGNRC-UHFFFAOYSA-N	-1	0	198.230	-1.430	20	0		AAADRM
CC(=O)NCCCN=c1nn[n-]n1C	393684187	346581091	/nfs/dbraw/zinc/58/10/91/346581091.db2.gz	RORZXKKGYOIBTK-UHFFFAOYSA-N	-1	0	198.230	-1.430	20	0		AAADRM
NC(=O)N1C[C@H](O)C[C@@H](C(=O)[O-])C1	401936042	346624550	/nfs/dbraw/zinc/62/45/50/346624550.db2.gz	MPOMWRCUBWGFEL-RFZPGFLSSA-N	-1	0	188.183	-1.168	20	0		AAADRM
NC(=O)N1C[C@@H](O)C[C@H](C(=O)[O-])C1	401936044	346624578	/nfs/dbraw/zinc/62/45/78/346624578.db2.gz	MPOMWRCUBWGFEL-WHFBIAKZSA-N	-1	0	188.183	-1.168	20	0		AAADRM
NC(=O)N1C[C@@H](O)C[C@@H](C(=O)[O-])C1	401936043	346624620	/nfs/dbraw/zinc/62/46/20/346624620.db2.gz	MPOMWRCUBWGFEL-UHNVWZDZSA-N	-1	0	188.183	-1.168	20	0		AAADRM
O=C(NCc1nnn[n-]1)c1cnc[nH]1	605662706	346972566	/nfs/dbraw/zinc/97/25/66/346972566.db2.gz	LBTQFGCWWNFFQN-UHFFFAOYSA-N	-1	0	193.170	-1.147	20	0		AAADRM
Cn1[n-]nnc1=N[C@@H]1CCOC[C@H]1O	624683821	347280535	/nfs/dbraw/zinc/28/05/35/347280535.db2.gz	SZBKHZJZLUEQAM-PHDIDXHHSA-N	-1	0	199.214	-1.806	20	0		AAADRM
Cn1[n-]nnc1=NC[C@H]1C[C@@H](O)C1	624666181	347280849	/nfs/dbraw/zinc/28/08/49/347280849.db2.gz	OTPCQVUYEPGONK-OLQVQODUSA-N	-1	0	183.215	-1.185	20	0		AAADRM
Cn1[n-]nnc1=N[C@H]1C[C@@H](CO)C1	631426374	347382216	/nfs/dbraw/zinc/38/22/16/347382216.db2.gz	PGPWZTQRMXUWJC-OLQVQODUSA-N	-1	0	183.215	-1.185	20	0		AAADRM
Cn1[n-]nnc1=N[C@@H]1COCC[C@H]1O	631529622	347383086	/nfs/dbraw/zinc/38/30/86/347383086.db2.gz	LPEGEJNNBUGSIY-PHDIDXHHSA-N	-1	0	199.214	-1.806	20	0		AAADRM
CC(=O)Nc1c(C)[n-]n(CCO)c1=O	634584383	347415613	/nfs/dbraw/zinc/41/56/13/347415613.db2.gz	APLBNYWEOXCWSN-SSDOTTSWSA-N	-1	0	199.210	-1.299	20	0		AAADRM
CC(=O)Nc1c(C)[n-]n(CCO)c1=O	634584384	347415937	/nfs/dbraw/zinc/41/59/37/347415937.db2.gz	APLBNYWEOXCWSN-ZETCQYMHSA-N	-1	0	199.210	-1.299	20	0		AAADRM
C[C@H](NC(=O)CO)C(=O)[O-]	13544976	351370303	/nfs/dbraw/zinc/37/03/03/351370303.db2.gz	ZQZNLPKWSDZJMN-VKHMYHEASA-N	-1	0	147.130	-1.432	20	0		AAADRM
Cn1cc(C[C@@H](O)C(=O)[O-])nn1	236075046	351817979	/nfs/dbraw/zinc/81/79/79/351817979.db2.gz	JKVIVVIXVLCHQP-RXMQYKEDSA-N	-1	0	171.156	-1.197	20	0		AAADRM
NC(=O)N1CC(O)(C(=O)[O-])C1	575468133	352273374	/nfs/dbraw/zinc/27/33/74/352273374.db2.gz	YLTVYRUSYZCPSY-UHFFFAOYSA-N	-1	0	160.129	-1.804	20	0		AAADRM
O=C([O-])[C@H]1Cn2cnnc2CN1	575468483	352274961	/nfs/dbraw/zinc/27/49/61/352274961.db2.gz	XMEPPMOAOUWOBU-SCSAIBSYSA-N	-1	0	168.156	-1.166	20	0		AAADRM
O=C([O-])[C@@H]1Cn2cnnc2CN1	575468482	352274699	/nfs/dbraw/zinc/27/46/99/352274699.db2.gz	XMEPPMOAOUWOBU-BYPYZUCNSA-N	-1	0	168.156	-1.166	20	0		AAADRM
O=C(c1nc(=O)[nH][n-]1)N1CC(F)C1	307103708	371772183	/nfs/dbraw/zinc/77/21/83/371772183.db2.gz	WSWBJOPPBGXCAI-UHFFFAOYSA-N	-1	0	186.146	-1.108	20	0		AAADRM
CC(C)[C@H](O)C(=O)NCc1nnn[n-]1	643982637	371871843	/nfs/dbraw/zinc/87/18/43/371871843.db2.gz	HGZPSKGWHIWXOR-LURJTMIESA-N	-1	0	199.214	-1.167	20	0		AAADRM
CO[C@@H]1COC[C@H]1N=c1nn[n-]n1C	645350030	371960454	/nfs/dbraw/zinc/96/04/54/371960454.db2.gz	RGHLGUHHARLTDS-PHDIDXHHSA-N	-1	0	199.214	-1.542	20	0		AAADRM
Cn1nncc1C[C@H](O)C(=O)[O-]	521399780	375541417	/nfs/dbraw/zinc/54/14/17/375541417.db2.gz	MTLFTBOXPKRUGB-YFKPBYRVSA-N	-1	0	171.156	-1.197	20	0		AAADRM
Cn1nncc1C[C@@H](O)C(=O)[O-]	521399779	375541663	/nfs/dbraw/zinc/54/16/63/375541663.db2.gz	MTLFTBOXPKRUGB-RXMQYKEDSA-N	-1	0	171.156	-1.197	20	0		AAADRM
CS(=O)(=O)N1CC(O)(C(=O)[O-])C1	575454367	375548717	/nfs/dbraw/zinc/54/87/17/375548717.db2.gz	JAQOQOYVDRLQOR-UHFFFAOYSA-N	-1	0	195.196	-1.923	20	0		AAADRM
CS(=O)(=O)N[C@@H](CF)C(=O)[O-]	646046152	375571201	/nfs/dbraw/zinc/57/12/01/375571201.db2.gz	ZFJHKHUTWYHPMP-VKHMYHEASA-N	-1	0	185.176	-1.042	20	0		AAADRM
CS(=O)(=O)N[C@H](CF)C(=O)[O-]	646046151	375571727	/nfs/dbraw/zinc/57/17/27/375571727.db2.gz	ZFJHKHUTWYHPMP-GSVOUGTGSA-N	-1	0	185.176	-1.042	20	0		AAADRM
C[C@@H](C(=O)[O-])C(=O)N=c1nc[nH]n1C	647167912	375628171	/nfs/dbraw/zinc/62/81/71/375628171.db2.gz	ZDRQLWIOYOJCBQ-SCSAIBSYSA-N	-1	0	198.182	-1.104	20	0		AAADRM
C[C@H](C(=O)[O-])C(=O)N=c1nc[nH]n1C	647167911	375628408	/nfs/dbraw/zinc/62/84/08/375628408.db2.gz	ZDRQLWIOYOJCBQ-BYPYZUCNSA-N	-1	0	198.182	-1.104	20	0		AAADRM
CNC(=O)CC(=O)N(C)CC(=O)[O-]	647200212	375629363	/nfs/dbraw/zinc/62/93/63/375629363.db2.gz	QFDABKRHQGURNG-UHFFFAOYSA-N	-1	0	188.183	-1.335	20	0		AAADRM
CC1(C(N)=O)CN(C(=O)C(=O)[O-])C1	647598337	375665301	/nfs/dbraw/zinc/66/53/01/375665301.db2.gz	LNXISEOFMJACLP-UHFFFAOYSA-N	-1	0	186.167	-1.595	20	0		AAADRM
C[C@H]1C(=O)N(C)CN1C(=O)C(=O)[O-]	647599001	375665042	/nfs/dbraw/zinc/66/50/42/375665042.db2.gz	BQARQWSWBSWCCV-BYPYZUCNSA-N	-1	0	186.167	-1.282	20	0		AAADRM
C[C@@H]1C(=O)N(C)CN1C(=O)C(=O)[O-]	647599002	375665154	/nfs/dbraw/zinc/66/51/54/375665154.db2.gz	BQARQWSWBSWCCV-SCSAIBSYSA-N	-1	0	186.167	-1.282	20	0		AAADRM
CC[C@H](NC(=O)CC(N)=O)C(=O)[O-]	647768753	375667921	/nfs/dbraw/zinc/66/79/21/375667921.db2.gz	XMLYZBJIDHNKHW-BYPYZUCNSA-N	-1	0	188.183	-1.159	20	0		AAADRM
Cn1[n-]nnc1=N[C@H](CO)CCF	651461543	409329792	/nfs/dbraw/zinc/32/97/92/409329792.db2.gz	AVISCRXNHDGHBS-YFKPBYRVSA-N	-1	0	189.194	-1.236	20	0		AAADRM
Cn1[n-]nnc1=N[C@@H](CO)CCF	651461542	409330408	/nfs/dbraw/zinc/33/04/08/409330408.db2.gz	AVISCRXNHDGHBS-RXMQYKEDSA-N	-1	0	189.194	-1.236	20	0		AAADRM
CO[C@@](C)(CO)CNC(=O)C(=O)[O-]	653472280	409371574	/nfs/dbraw/zinc/37/15/74/409371574.db2.gz	KXPGCTJEXDDKMO-SSDOTTSWSA-N	-1	0	191.183	-1.415	20	0		AAADRM
CO[C@](C)(CO)CNC(=O)C(=O)[O-]	653472281	409372607	/nfs/dbraw/zinc/37/26/07/409372607.db2.gz	KXPGCTJEXDDKMO-ZETCQYMHSA-N	-1	0	191.183	-1.415	20	0		AAADRM
O=S(=O)(NCCO)c1ncc[n-]1	307961603	409677017	/nfs/dbraw/zinc/67/70/17/409677017.db2.gz	MCNQMVIJYNECEN-UHFFFAOYSA-N	-1	0	191.212	-1.320	20	0		AAADRM
CC(=O)NCCN(C)C(=O)C(=O)[O-]	308174097	409694064	/nfs/dbraw/zinc/69/40/64/409694064.db2.gz	YRWNIONRHZEKOH-UHFFFAOYSA-N	-1	0	188.183	-1.335	20	0		AAADRM
Cn1[n-]nnc1=N[C@H]1C[C@@H](O)C1	663985497	409803292	/nfs/dbraw/zinc/80/32/92/409803292.db2.gz	ULZFOQVMHZJTPR-SYDPRGILSA-N	-1	0	169.188	-1.433	20	0		AAADRM
CC[C@@H](N=c1nn[n-]n1C)C(=O)NC	663986674	409803932	/nfs/dbraw/zinc/80/39/32/409803932.db2.gz	FNESVDCYNHZEQN-RXMQYKEDSA-N	-1	0	198.230	-1.432	20	0		AAADRM
CC[C@H](N=c1nn[n-]n1C)C(=O)NC	663986675	409804171	/nfs/dbraw/zinc/80/41/71/409804171.db2.gz	FNESVDCYNHZEQN-YFKPBYRVSA-N	-1	0	198.230	-1.432	20	0		AAADRM
CO[C@@H]1COC[C@@H]1N=c1nn[n-]n1C	664005678	409807399	/nfs/dbraw/zinc/80/73/99/409807399.db2.gz	RGHLGUHHARLTDS-NTSWFWBYSA-N	-1	0	199.214	-1.542	20	0		AAADRM
Cn1[n-]nnc1=NC/C=C/CO	664235212	409821950	/nfs/dbraw/zinc/82/19/50/409821950.db2.gz	GSWNOYLJRUCTNH-NSCUHMNNSA-N	-1	0	169.188	-1.408	20	0		AAADRM
Cn1[n-]nnc1=NC/C=C\CO	664235209	409823767	/nfs/dbraw/zinc/82/37/67/409823767.db2.gz	GSWNOYLJRUCTNH-IHWYPQMZSA-N	-1	0	169.188	-1.408	20	0		AAADRM
Cn1[n-]nnc1=N[C@H]1C[C@H](O)C1	664642525	409831355	/nfs/dbraw/zinc/83/13/55/409831355.db2.gz	ULZFOQVMHZJTPR-URHBZAFASA-N	-1	0	169.188	-1.433	20	0		AAADRM
NC(=O)C1(C(=O)OCC(=O)[O-])CC1	738437971	600088507	/nfs/dbraw/zinc/08/85/07/600088507.db2.gz	SOMOQOMPHVOMLZ-UHFFFAOYSA-N	-1	0	187.151	-1.120	20	0		AAADRM
NC(=O)COC(=O)[C@@H]1C[C@@H]1C(=O)[O-]	739163472	600174475	/nfs/dbraw/zinc/17/44/75/600174475.db2.gz	TXANBQNAZURQMT-IUYQGCFVSA-N	-1	0	187.151	-1.264	20	0		AAADRM
NC(=O)COC(=O)[C@@H]1C[C@H]1C(=O)[O-]	739163473	600174399	/nfs/dbraw/zinc/17/43/99/600174399.db2.gz	TXANBQNAZURQMT-QWWZWVQMSA-N	-1	0	187.151	-1.264	20	0		AAADRM
NC(=O)COC(=O)[C@H]1C[C@@H]1C(=O)[O-]	739163469	600174504	/nfs/dbraw/zinc/17/45/04/600174504.db2.gz	TXANBQNAZURQMT-IMJSIDKUSA-N	-1	0	187.151	-1.264	20	0		AAADRM
NC(=O)COC(=O)[C@H]1C[C@H]1C(=O)[O-]	739163462	600174512	/nfs/dbraw/zinc/17/45/12/600174512.db2.gz	TXANBQNAZURQMT-DMTCNVIQSA-N	-1	0	187.151	-1.264	20	0		AAADRM
CCNS(=O)(=O)N[C@@H](C)C(=O)[O-]	162963971	600221159	/nfs/dbraw/zinc/22/11/59/600221159.db2.gz	KWFSWQHIHXMEBE-BYPYZUCNSA-N	-1	0	196.228	-1.097	20	0		AAADRM
O=C([O-])COC(=O)[C@H]1CNC(=O)N1	739818721	600369578	/nfs/dbraw/zinc/36/95/78/600369578.db2.gz	AALVCMDETAZMPC-GSVOUGTGSA-N	-1	0	188.139	-1.704	20	0		AAADRM
O=C([O-])COC(=O)[C@@H]1CNC(=O)N1	739818722	600369884	/nfs/dbraw/zinc/36/98/84/600369884.db2.gz	AALVCMDETAZMPC-VKHMYHEASA-N	-1	0	188.139	-1.704	20	0		AAADRM
O=C([O-])COC(=O)[C@@H]1CNC(=O)C1	738615789	600421989	/nfs/dbraw/zinc/42/19/89/600421989.db2.gz	IRVDGQZRVWPQHH-BYPYZUCNSA-N	-1	0	187.151	-1.250	20	0		AAADRM
O=C([O-])COC(=O)[C@H]1CNC(=O)C1	738615790	600422103	/nfs/dbraw/zinc/42/21/03/600422103.db2.gz	IRVDGQZRVWPQHH-SCSAIBSYSA-N	-1	0	187.151	-1.250	20	0		AAADRM
CN(CCO)CC(=O)NCC(=O)[O-]	32023750	601554573	/nfs/dbraw/zinc/55/45/73/601554573.db2.gz	WSXCRVRULFHILS-UHFFFAOYSA-N	-1	0	190.199	-1.889	20	0		AAADRM
CC(C)(CNS(N)(=O)=O)C(=O)[O-]	167457384	601624111	/nfs/dbraw/zinc/62/41/11/601624111.db2.gz	QJEIAXYEDWGBSJ-UHFFFAOYSA-N	-1	0	196.228	-1.110	20	0		AAADRM
CCNS(=O)(=O)N[C@H](C)C(=O)[O-]	162964077	602173446	/nfs/dbraw/zinc/17/34/46/602173446.db2.gz	KWFSWQHIHXMEBE-SCSAIBSYSA-N	-1	0	196.228	-1.097	20	0		AAADRM
O=C([O-])NCCN1C(=O)CNC1=O	739972777	602874549	/nfs/dbraw/zinc/87/45/49/602874549.db2.gz	PVODXWHMDWFSEF-UHFFFAOYSA-N	-1	0	187.155	-1.194	20	0		AAADRM
NC(=O)NC(=O)CCNC(=O)[O-]	740333291	603056078	/nfs/dbraw/zinc/05/60/78/603056078.db2.gz	UAFVDKFHGYZZBN-UHFFFAOYSA-N	-1	0	175.144	-1.161	20	0		AAADRM
O=C([O-])NCC(=O)N1CC(O)C1	306627868	604295710	/nfs/dbraw/zinc/29/57/10/604295710.db2.gz	JUXPTMDXGOCRGT-UHFFFAOYSA-N	-1	0	174.156	-1.543	20	0		AAADRM
O=C([O-])[C@H]1C[C@@H]1C(=O)N1CC(O)C1	227234499	604310399	/nfs/dbraw/zinc/31/03/99/604310399.db2.gz	RPOFBMSFPVRJJS-WDSKDSINSA-N	-1	0	185.179	-1.090	20	0		AAADRM
O=C([O-])[C@@H]1C[C@@H]1C(=O)N1CC(O)C1	227234495	604310523	/nfs/dbraw/zinc/31/05/23/604310523.db2.gz	RPOFBMSFPVRJJS-NTSWFWBYSA-N	-1	0	185.179	-1.090	20	0		AAADRM
O=C([O-])[C@H]1C[C@H]1C(=O)N1CC(O)C1	227234511	604310554	/nfs/dbraw/zinc/31/05/54/604310554.db2.gz	RPOFBMSFPVRJJS-RITPCOANSA-N	-1	0	185.179	-1.090	20	0		AAADRM
O=C([O-])[C@@H]1C[C@H]1C(=O)N1CC(O)C1	227234505	604310611	/nfs/dbraw/zinc/31/06/11/604310611.db2.gz	RPOFBMSFPVRJJS-PHDIDXHHSA-N	-1	0	185.179	-1.090	20	0		AAADRM
CS(=O)(=O)NC1CN(C(=O)[O-])C1	739993781	604412367	/nfs/dbraw/zinc/41/23/67/604412367.db2.gz	GPDLWAQBMSPQHU-UHFFFAOYSA-N	-1	0	194.212	-1.102	20	0		AAADRM
CN(CC(=O)[O-])[C@@H]1CCNC1=O	691494789	604422224	/nfs/dbraw/zinc/42/22/24/604422224.db2.gz	LYBAIIRINNTDGI-RXMQYKEDSA-N	-1	0	172.184	-1.109	20	0		AAADRM
CN(CC(=O)[O-])[C@H]1CCNC1=O	691494790	604422390	/nfs/dbraw/zinc/42/23/90/604422390.db2.gz	LYBAIIRINNTDGI-YFKPBYRVSA-N	-1	0	172.184	-1.109	20	0		AAADRM
Cn1ncn(CC(=O)[O-])c1=O	205187639	604625069	/nfs/dbraw/zinc/62/50/69/604625069.db2.gz	OFABMOPLYZSOHG-UHFFFAOYSA-N	-1	0	157.129	-1.334	20	0		AAADRM
CC(CO)(CO)C(=O)OCC(=O)[O-]	82080736	604811324	/nfs/dbraw/zinc/81/13/24/604811324.db2.gz	UWJQNSIGUJZGEG-UHFFFAOYSA-N	-1	0	192.167	-1.395	20	0		AAADRM
CO[C@H](C)C(=O)NC[C@H](O)C(=O)[O-]	163793619	605023860	/nfs/dbraw/zinc/02/38/60/605023860.db2.gz	HKRNFLXEUPPUNO-UHNVWZDZSA-N	-1	0	191.183	-1.417	20	0		AAADRM
CO[C@@H](C)C(=O)NC[C@H](O)C(=O)[O-]	163793503	605024181	/nfs/dbraw/zinc/02/41/81/605024181.db2.gz	HKRNFLXEUPPUNO-WHFBIAKZSA-N	-1	0	191.183	-1.417	20	0		AAADRM
CSCC(=O)NC[C@H](O)C(=O)[O-]	85226194	605088861	/nfs/dbraw/zinc/08/88/61/605088861.db2.gz	ATZWSEWSBOWPSB-BYPYZUCNSA-N	-1	0	193.224	-1.089	20	0		AAADRM
CCS(=O)(=O)NC[C@H](O)C(=O)[O-]	85226727	605441321	/nfs/dbraw/zinc/44/13/21/605441321.db2.gz	OOFHOTPMVFYHRG-BYPYZUCNSA-N	-1	0	197.212	-1.629	20	0		AAADRM
O=C([O-])[C@@H]1C[C@H]1C(=O)Nc1nn[nH]n1	649459498	410204042	/nfs/dbraw/zinc/20/40/42/410204042.db2.gz	INTOAWWIROYPDM-PWNYCUMCSA-N	-1	0	197.154	-1.141	20	0		AAADRM
NC(=O)[C@H]1C[C@@H](NC(=O)C(=O)[O-])C1	649474204	410207080	/nfs/dbraw/zinc/20/70/80/410207080.db2.gz	USXDSCFTDRQRQQ-ZXZARUISSA-N	-1	0	186.167	-1.549	20	0		AAADRM
O=C([O-])C(=O)N[C@@H](CO)CCF	649474295	410207722	/nfs/dbraw/zinc/20/77/22/410207722.db2.gz	YEGARUHLUKEBQE-SCSAIBSYSA-N	-1	0	179.147	-1.092	20	0		AAADRM
O=C([O-])C(=O)N[C@H](CO)CCF	649474294	410207744	/nfs/dbraw/zinc/20/77/44/410207744.db2.gz	YEGARUHLUKEBQE-BYPYZUCNSA-N	-1	0	179.147	-1.092	20	0		AAADRM
O=C([O-])CN1CCCNC(=O)C1	82718066	573168154	/nfs/dbraw/zinc/16/81/54/573168154.db2.gz	JSBPGCAEWCOHTF-UHFFFAOYSA-N	-1	0	172.184	-1.107	20	0		AAADRM
O=C(NC1CC1)c1n[nH]c(=O)[n-]1	74721397	573379642	/nfs/dbraw/zinc/37/96/42/573379642.db2.gz	WMJPMJBLNHGOHT-UHFFFAOYSA-N	-1	0	168.156	-1.010	20	0		AAADRM
NC(=O)NCCNC(=O)CC(=O)[O-]	133644975	573424631	/nfs/dbraw/zinc/42/46/31/573424631.db2.gz	RRDNQKZBXOIXGF-UHFFFAOYSA-N	-1	0	189.171	-1.754	20	0		AAADRM
CN(CC(=O)[O-])C(=O)CNC(N)=O	737980956	573577042	/nfs/dbraw/zinc/57/70/42/573577042.db2.gz	SFGYZTMEKCXKIY-UHFFFAOYSA-N	-1	0	189.171	-1.802	20	0		AAADRM
O=C([N-]OCCO)[C@H]1COCCO1	308403769	573583985	/nfs/dbraw/zinc/58/39/85/573583985.db2.gz	KGAAQALHGAAKCK-ZCFIWIBFSA-N	-1	0	191.183	-1.558	20	0		AAADRM
NC(=O)C1(C(=O)[N-]OCCO)CC1	308408949	573622587	/nfs/dbraw/zinc/62/25/87/573622587.db2.gz	NJNGZSSSRFJMHK-UHFFFAOYSA-N	-1	0	188.183	-1.708	20	0		AAADRM
COCC(=O)NCc1n[nH]c(=O)[n-]1	393551426	573697721	/nfs/dbraw/zinc/69/77/21/573697721.db2.gz	RSRZLLYXGYGPFM-UHFFFAOYSA-N	-1	0	186.171	-1.227	20	0		AAADRM
O=C([O-])[C@@H]1CCN(C(=O)CO)C1	223427934	573731904	/nfs/dbraw/zinc/73/19/04/573731904.db2.gz	FAXSTQCGWBYFHF-RXMQYKEDSA-N	-1	0	173.168	-1.088	20	0		AAADRM
CC[C@@H](NC(=O)CC(=O)[O-])C(N)=O	393593768	573842453	/nfs/dbraw/zinc/84/24/53/573842453.db2.gz	APEDVDUYZRSOMN-SCSAIBSYSA-N	-1	0	188.183	-1.159	20	0		AAADRM
CS(=O)(=O)NC[C@H](O)C(=O)[O-]	79702173	573862119	/nfs/dbraw/zinc/86/21/19/573862119.db2.gz	ORBCQMSJIUEDEN-VKHMYHEASA-N	-1	0	183.185	-2.019	20	0		AAADRM
CS(=O)(=O)NC[C@@H](O)C(=O)[O-]	79702181	573862191	/nfs/dbraw/zinc/86/21/91/573862191.db2.gz	ORBCQMSJIUEDEN-GSVOUGTGSA-N	-1	0	183.185	-2.019	20	0		AAADRM
CC(=O)NCCNC(=O)CC(=O)[O-]	50913872	573875922	/nfs/dbraw/zinc/87/59/22/573875922.db2.gz	OSFXBRKPKWSXFM-UHFFFAOYSA-N	-1	0	188.183	-1.287	20	0		AAADRM
NC(=O)CCCNC(=O)CC(=O)[O-]	50913900	573878187	/nfs/dbraw/zinc/87/81/87/573878187.db2.gz	WSSBXPIAXYQEHD-UHFFFAOYSA-N	-1	0	188.183	-1.157	20	0		AAADRM
CN(Cc1nncn1C)C(=O)C(=O)[O-]	308471583	573955596	/nfs/dbraw/zinc/95/55/96/573955596.db2.gz	IVTKLTZGBGTNDR-UHFFFAOYSA-N	-1	0	198.182	-1.142	20	0		AAADRM
CO[N-]C(=O)CN(C)S(C)(=O)=O	307990829	629827528	/nfs/dbraw/zinc/82/75/28/629827528.db2.gz	SYRIZDIFOXSBIP-UHFFFAOYSA-N	-1	0	196.228	-1.445	20	0		AAADRM
O=C([O-])[C@H]1CCN(C(=O)CO)C1	169181319	629979142	/nfs/dbraw/zinc/97/91/42/629979142.db2.gz	FAXSTQCGWBYFHF-YFKPBYRVSA-N	-1	0	173.168	-1.088	20	0		AAADRM
CC1(C(=O)[N-]OCC(N)=O)COC1	308302473	630008138	/nfs/dbraw/zinc/00/81/38/630008138.db2.gz	MNVBUJCUNSQRCR-UHFFFAOYSA-N	-1	0	188.183	-1.444	20	0		AAADRM
CON(C)C(=O)c1nc(=O)[nH][n-]1	306362383	630098879	/nfs/dbraw/zinc/09/88/79/630098879.db2.gz	SMSWMYXKQVONCF-UHFFFAOYSA-N	-1	0	172.144	-1.269	20	0		AAADRM
O=C([O-])C(=O)N1C[C@H]2C[C@@]2(CO)C1	306380670	630103553	/nfs/dbraw/zinc/10/35/53/630103553.db2.gz	RGXWNMAAKKCJIC-XRGYYRRGSA-N	-1	0	185.179	-1.088	20	0		AAADRM
CO[N-]C(=O)Cn1cnnn1	306417141	630108041	/nfs/dbraw/zinc/10/80/41/630108041.db2.gz	RUUVNAGZKDJDMR-UHFFFAOYSA-N	-1	0	157.133	-1.649	20	0		AAADRM
CO[N-]C(=O)CN1CCOCC1	306505479	630116662	/nfs/dbraw/zinc/11/66/62/630116662.db2.gz	SWRBQASDTHBWOP-UHFFFAOYSA-N	-1	0	174.200	-1.004	20	0		AAADRM
CCO[N-]C(=O)C1=NNC(=O)C1	306513614	630118997	/nfs/dbraw/zinc/11/89/97/630118997.db2.gz	SLGWPUPMPFUYPY-UHFFFAOYSA-N	-1	0	171.156	-1.070	20	0		AAADRM
Cn1ncc(CNC(=O)C(=O)[O-])n1	306640706	630126033	/nfs/dbraw/zinc/12/60/33/630126033.db2.gz	PUTUMBIUUKCLTL-UHFFFAOYSA-N	-1	0	184.155	-1.484	20	0		AAADRM
CO[N-]C(=O)Cn1ncn(C)c1=O	307207803	630152699	/nfs/dbraw/zinc/15/26/99/630152699.db2.gz	IWWGPBNCCUJFKY-UHFFFAOYSA-N	-1	0	186.171	-1.741	20	0		AAADRM
CO[N-]C(=O)CN1CCNCC1=O	307572334	630171003	/nfs/dbraw/zinc/17/10/03/630171003.db2.gz	YUYXFJFULRIHLZ-UHFFFAOYSA-N	-1	0	187.199	-1.904	20	0		AAADRM
CC(C)(O)C(=O)[N-]OCCO	307641151	630179757	/nfs/dbraw/zinc/17/97/57/630179757.db2.gz	IEHPFIIOZDFLOJ-UHFFFAOYSA-N	-1	0	163.173	-1.203	20	0		AAADRM
O=C([O-])[C@@H]1C[C@H]1C(=O)NOCCO	907850009	630755505	/nfs/dbraw/zinc/75/55/05/630755505.db2.gz	IZMMKHMOXGJLEQ-RFZPGFLSSA-N	-1	0	189.167	-1.253	20	0		AAADRM
CC(C)(O)C(=O)NCC(=O)[O-]	908626400	630773343	/nfs/dbraw/zinc/77/33/43/630773343.db2.gz	AOBWQBBTVAUMJB-UHFFFAOYSA-N	-1	0	161.157	-1.042	20	0		AAADRM
C[C@@H](C(=O)[O-])N(C)C(=O)CO	908984286	630780150	/nfs/dbraw/zinc/78/01/50/630780150.db2.gz	QPVDWJPDCITIHO-BYPYZUCNSA-N	-1	0	161.157	-1.090	20	0		AAADRM
C[C@H](C(=O)[O-])N(C)C(=O)CO	908984287	630780903	/nfs/dbraw/zinc/78/09/03/630780903.db2.gz	QPVDWJPDCITIHO-SCSAIBSYSA-N	-1	0	161.157	-1.090	20	0		AAADRM
CCN(CC(=O)[O-])C(=O)CO	908956024	630781700	/nfs/dbraw/zinc/78/17/00/630781700.db2.gz	SDQXYGHSPNDKPC-UHFFFAOYSA-N	-1	0	161.157	-1.088	20	0		AAADRM
COCCN(CC(=O)[O-])C(=O)CO	908854853	630781893	/nfs/dbraw/zinc/78/18/93/630781893.db2.gz	CSVCCWISYCLRFH-UHFFFAOYSA-N	-1	0	191.183	-1.462	20	0		AAADRM
O=C(CO)N[C@H](C(=O)[O-])C1CC1	909038860	630782470	/nfs/dbraw/zinc/78/24/70/630782470.db2.gz	HZNANASYUANGIF-LURJTMIESA-N	-1	0	173.168	-1.042	20	0		AAADRM
O=C([O-])[C@@H]1COCCN1C(=O)CO	909055007	630782496	/nfs/dbraw/zinc/78/24/96/630782496.db2.gz	DGXTWQWHILETOH-YFKPBYRVSA-N	-1	0	189.167	-1.709	20	0		AAADRM
O=C([O-])[C@H]1COCCN1C(=O)CO	909055000	630782619	/nfs/dbraw/zinc/78/26/19/630782619.db2.gz	DGXTWQWHILETOH-RXMQYKEDSA-N	-1	0	189.167	-1.709	20	0		AAADRM
O=C(CO)N[C@@H](C(=O)[O-])C1CC1	909038861	630782635	/nfs/dbraw/zinc/78/26/35/630782635.db2.gz	HZNANASYUANGIF-ZCFIWIBFSA-N	-1	0	173.168	-1.042	20	0		AAADRM
O=C([O-])[C@H]1CN(C(=O)CO)CCO1	909222800	630783799	/nfs/dbraw/zinc/78/37/99/630783799.db2.gz	ZOKNWLYIFQNZDV-RXMQYKEDSA-N	-1	0	189.167	-1.709	20	0		AAADRM
COCCONC(=O)NCC(=O)[O-]	909251152	630784146	/nfs/dbraw/zinc/78/41/46/630784146.db2.gz	KDDDWUBMRSTIDD-UHFFFAOYSA-N	-1	0	192.171	-1.052	20	0		AAADRM
O=C([O-])CSCCNC(=O)CO	909232099	630784449	/nfs/dbraw/zinc/78/44/49/630784449.db2.gz	XSMYDKKTQQWVHV-UHFFFAOYSA-N	-1	0	193.224	-1.087	20	0		AAADRM
O=C([O-])[C@@H]1CN(C(=O)CO)CCO1	909222801	630785562	/nfs/dbraw/zinc/78/55/62/630785562.db2.gz	ZOKNWLYIFQNZDV-YFKPBYRVSA-N	-1	0	189.167	-1.709	20	0		AAADRM
O=C(CO)N[C@H]1C[C@@H](C(=O)[O-])C1	909831796	630786819	/nfs/dbraw/zinc/78/68/19/630786819.db2.gz	ASWKMLCSWAQERT-SYDPRGILSA-N	-1	0	173.168	-1.042	20	0		AAADRM
O=C(CO)N[C@H]1C[C@H](C(=O)[O-])C1	909996470	630789467	/nfs/dbraw/zinc/78/94/67/630789467.db2.gz	ASWKMLCSWAQERT-URHBZAFASA-N	-1	0	173.168	-1.042	20	0		AAADRM
CC1(C(=O)[O-])CN(C(=O)CO)C1	910058597	630798542	/nfs/dbraw/zinc/79/85/42/630798542.db2.gz	WXRKXADMLXFCRS-UHFFFAOYSA-N	-1	0	173.168	-1.088	20	0		AAADRM
O=C([O-])[C@H](F)C1CN(C(=O)CO)C1	910136048	630800856	/nfs/dbraw/zinc/80/08/56/630800856.db2.gz	XTGZRPRKIDJPOA-ZCFIWIBFSA-N	-1	0	191.158	-1.140	20	0		AAADRM
O=C([O-])[C@@H](F)C1CN(C(=O)CO)C1	910136045	630801414	/nfs/dbraw/zinc/80/14/14/630801414.db2.gz	XTGZRPRKIDJPOA-LURJTMIESA-N	-1	0	191.158	-1.140	20	0		AAADRM
O=C([O-])[C@@H]1[C@H]2CN(C(=O)CO)C[C@H]21	910798268	630805662	/nfs/dbraw/zinc/80/56/62/630805662.db2.gz	LEBPMIKLYUJBHM-KCQQBQQISA-N	-1	0	185.179	-1.232	20	0		AAADRM
O=C([O-])[C@H]1C[C@H]1C(=O)NOCCO	911804952	630811950	/nfs/dbraw/zinc/81/19/50/630811950.db2.gz	IZMMKHMOXGJLEQ-UHNVWZDZSA-N	-1	0	189.167	-1.253	20	0		AAADRM
O=C(NOCCO)[C@H]1C[C@H]1C(=O)[O-]	911804951	630812641	/nfs/dbraw/zinc/81/26/41/630812641.db2.gz	IZMMKHMOXGJLEQ-CRCLSJGQSA-N	-1	0	189.167	-1.253	20	0		AAADRM
O=c1nc2n(c(=O)[n-]1)CCCN2	238650065	630833666	/nfs/dbraw/zinc/83/36/66/630833666.db2.gz	VNCWSJGBDHHCOJ-UHFFFAOYSA-N	-1	0	168.156	-1.253	20	0		AAADRM
CO[N-]C(=O)CNC(=O)N(C)C	921687449	630860254	/nfs/dbraw/zinc/86/02/54/630860254.db2.gz	DUYDLMWFXUYKBL-UHFFFAOYSA-N	-1	0	175.188	-1.065	20	0		AAADRM
CCONC(=O)NCC(=O)[N-]OC	922038011	630866797	/nfs/dbraw/zinc/86/67/97/630866797.db2.gz	HJSVSIDEKPWZIC-UHFFFAOYSA-N	-1	0	191.187	-1.085	20	0		AAADRM
CC(=O)Nn1c(=O)[n-][nH]c1=O	816732154	630939419	/nfs/dbraw/zinc/93/94/19/630939419.db2.gz	VDSGPLRKXDNWTK-UHFFFAOYSA-N	-1	0	158.117	-1.221	20	0		AAADRM
CO[N-]C(=O)CNC(=O)NCCF	927214104	631070645	/nfs/dbraw/zinc/07/06/45/631070645.db2.gz	JOXBHZPYGDEGJD-UHFFFAOYSA-N	-1	0	193.178	-1.067	20	0		AAADRM
CO[N-]C(=O)CNC(=O)N(C)OC	927216714	631072334	/nfs/dbraw/zinc/07/23/34/631072334.db2.gz	DXOONOZBNKKZMZ-UHFFFAOYSA-N	-1	0	191.187	-1.133	20	0		AAADRM
CO[N-]C(=O)[C@@H]1CSCC(=O)N1	929851946	631103011	/nfs/dbraw/zinc/10/30/11/631103011.db2.gz	BIBPXMBIEPKGPK-BYPYZUCNSA-N	-1	0	190.224	-1.104	20	0		AAADRM
COCCO[N-]C(=O)CO	78243532	631155500	/nfs/dbraw/zinc/15/55/00/631155500.db2.gz	SHKWVNIEPXYXKZ-UHFFFAOYSA-N	-1	0	149.146	-1.327	20	0		AAADRM
CO[N-]C(=O)CN1CCNC(=O)C1	306264151	631170033	/nfs/dbraw/zinc/17/00/33/631170033.db2.gz	OCRRBBYCUSSVPQ-UHFFFAOYSA-N	-1	0	187.199	-1.904	20	0		AAADRM
CC(C)(NC(=O)CO)C(=O)[O-]	17537026	631171831	/nfs/dbraw/zinc/17/18/31/631171831.db2.gz	IXLYYPGBYWZJRS-UHFFFAOYSA-N	-1	0	161.157	-1.042	20	0		AAADRM
CON(C)C(=O)c1cc(=O)[nH][n-]1	306301977	1224252978	/nfs/dbraw/zinc/25/29/78/1224252978.db2.gz	ZTZVWYOHQPISCB-UHFFFAOYSA-N	-1	0	171.156	-1.118	20	0		AAADRM
O=C(NCCF)c1nc(=O)[nH][n-]1	306330133	1224254814	/nfs/dbraw/zinc/25/48/14/1224254814.db2.gz	CDEXKLNSDMZTIT-UHFFFAOYSA-N	-1	0	174.135	-1.203	20	0		AAADRM
C[C@H](O)C(=O)[N-]OCCO	306433175	1224258334	/nfs/dbraw/zinc/25/83/34/1224258334.db2.gz	WACCKJSMXMTYPJ-BYPYZUCNSA-N	-1	0	149.146	-1.593	20	0		AAADRM
CO[N-]C(=O)CN1C(=O)CCC1=O	306444567	1224260341	/nfs/dbraw/zinc/26/03/41/1224260341.db2.gz	PHSNVTYZDJUGEU-UHFFFAOYSA-N	-1	0	186.167	-1.187	20	0		AAADRM
C[C@@H](O)C(=O)[N-]OCC(N)=O	307616792	1224289194	/nfs/dbraw/zinc/28/91/94/1224289194.db2.gz	QRKCUTWRHJUSBU-GSVOUGTGSA-N	-1	0	162.145	-2.100	20	0		AAADRM
CC(=O)NCC(=O)[N-]S(C)(=O)=O	307758026	1224291356	/nfs/dbraw/zinc/29/13/56/1224291356.db2.gz	NFGLELLNEATMMV-UHFFFAOYSA-N	-1	0	194.212	-1.802	20	0		AAADRM
C[C@H](O)C(=O)[N-]OCC(N)=O	307759181	1224292076	/nfs/dbraw/zinc/29/20/76/1224292076.db2.gz	QRKCUTWRHJUSBU-VKHMYHEASA-N	-1	0	162.145	-2.100	20	0		AAADRM
CNC(=O)C(=O)[N-]OCCOC	308010429	1224293333	/nfs/dbraw/zinc/29/33/33/1224293333.db2.gz	MBONISNUGRZRIK-UHFFFAOYSA-N	-1	0	176.172	-1.573	20	0		AAADRM
CO[N-]C(=O)CSCC(N)=O	378968147	1224306675	/nfs/dbraw/zinc/30/66/75/1224306675.db2.gz	DEVASWFHYZTDDB-UHFFFAOYSA-N	-1	0	178.213	-1.118	20	0		AAADRM
COC(=O)NCC(=O)[N-]OCCO	379398293	1224313577	/nfs/dbraw/zinc/31/35/77/1224313577.db2.gz	FMPLCPHNBZPOQG-UHFFFAOYSA-N	-1	0	192.171	-1.618	20	0		AAADRM
N=c1[n-]nc(CCNC(=O)CO)o1	388371272	1224325461	/nfs/dbraw/zinc/32/54/61/1224325461.db2.gz	XJGZWZWKQFFVKC-UHFFFAOYSA-N	-1	0	186.171	-1.867	20	0		AAADRM
CNC(=O)NCC(=O)[N-]OCCO	388905558	1224330195	/nfs/dbraw/zinc/33/01/95/1224330195.db2.gz	OFTQXYJATMNXKR-UHFFFAOYSA-N	-1	0	191.187	-2.045	20	0		AAADRM
NC(=O)CO[N-]C(=O)[C@H]1CC(=O)N1	1118695464	1224365301	/nfs/dbraw/zinc/36/53/01/1224365301.db2.gz	RBWXSNRZCBOQGD-GSVOUGTGSA-N	-1	0	187.155	-2.592	20	0		AAADRM
O=C1C[C@H](C(=O)[N-]OCCO)N1	1118693881	1224365376	/nfs/dbraw/zinc/36/53/76/1224365376.db2.gz	OBYPMCNASUUIEW-SCSAIBSYSA-N	-1	0	174.156	-2.085	20	0		AAADRM
NC(=O)CO[N-]C(=O)[C@@H]1CC(=O)N1	1118695465	1224365398	/nfs/dbraw/zinc/36/53/98/1224365398.db2.gz	RBWXSNRZCBOQGD-VKHMYHEASA-N	-1	0	187.155	-2.592	20	0		AAADRM
O=C1C[C@@H](C(=O)[N-]OCCO)N1	1118693880	1224365545	/nfs/dbraw/zinc/36/55/45/1224365545.db2.gz	OBYPMCNASUUIEW-BYPYZUCNSA-N	-1	0	174.156	-2.085	20	0		AAADRM
O=CC(O)Nn1c(=O)[n-][nH]c1=O	1261743403	1224426300	/nfs/dbraw/zinc/42/63/00/1224426300.db2.gz	ZEKJRDBLVRRDEN-UHFFFAOYSA-N	-1	0	174.116	-2.248	20	0		AAADRM
NC(=O)CO[N-]C(=O)[C@@H]1C[C@@H]1F	1263772911	1224430058	/nfs/dbraw/zinc/43/00/58/1224430058.db2.gz	CJLPGUAWERSADP-DMTCNVIQSA-N	-1	0	176.147	-1.123	20	0		AAADRM
NC(=O)CO[N-]C(=O)[C@H]1C[C@@H]1F	1263772912	1224430217	/nfs/dbraw/zinc/43/02/17/1224430217.db2.gz	CJLPGUAWERSADP-IMJSIDKUSA-N	-1	0	176.147	-1.123	20	0		AAADRM
NC(=O)CO[N-]C(=O)[C@@H]1C[C@H]1F	1263772914	1224430369	/nfs/dbraw/zinc/43/03/69/1224430369.db2.gz	CJLPGUAWERSADP-QWWZWVQMSA-N	-1	0	176.147	-1.123	20	0		AAADRM
NC(=O)CO[N-]C(=O)[C@H]1C[C@H]1F	1263772913	1224430408	/nfs/dbraw/zinc/43/04/08/1224430408.db2.gz	CJLPGUAWERSADP-IUYQGCFVSA-N	-1	0	176.147	-1.123	20	0		AAADRM
O=C([N-]OCCO)[C@@H]1CCNC1=O	1328287557	1224438464	/nfs/dbraw/zinc/43/84/64/1224438464.db2.gz	MNXPDNBZACIYPC-RXMQYKEDSA-N	-1	0	188.183	-1.837	20	0		AAADRM
COC[C@H](OC)C(=O)[N-]OCCO	1328287158	1224438635	/nfs/dbraw/zinc/43/86/35/1224438635.db2.gz	KHJBDLDWHKQWDU-LURJTMIESA-N	-1	0	193.199	-1.312	20	0		AAADRM
O=C([N-]OCCO)[C@H]1CCNC1=O	1328287558	1224438857	/nfs/dbraw/zinc/43/88/57/1224438857.db2.gz	MNXPDNBZACIYPC-YFKPBYRVSA-N	-1	0	188.183	-1.837	20	0		AAADRM
COC[C@@H](OC)C(=O)[N-]OCCO	1328287165	1224438929	/nfs/dbraw/zinc/43/89/29/1224438929.db2.gz	KHJBDLDWHKQWDU-ZCFIWIBFSA-N	-1	0	193.199	-1.312	20	0		AAADRM
O=C(Cc1ncc[nH]1)[N-]OCCO	1334387445	1224458247	/nfs/dbraw/zinc/45/82/47/1224458247.db2.gz	ABPGVHDIELLJLW-UHFFFAOYSA-N	-1	0	185.183	-1.008	20	0		AAADRM
OCCn1cc(-c2nnn[n-]2)nn1	1593531195	1224497417	/nfs/dbraw/zinc/49/74/17/1224497417.db2.gz	GULIWYNOBRTCND-UHFFFAOYSA-N	-1	0	181.159	-1.550	20	0		AAADRM
OCCCn1cc(-c2nnn[n-]2)nn1	1593530935	1224497583	/nfs/dbraw/zinc/49/75/83/1224497583.db2.gz	BDXUYEKIZJMZRP-UHFFFAOYSA-N	-1	0	195.186	-1.159	20	0		AAADRM
C[C@H](O)Cn1cc(-c2nnn[n-]2)nn1	1590000872	1224497663	/nfs/dbraw/zinc/49/76/63/1224497663.db2.gz	HJIYCWDCPBEFPS-BYPYZUCNSA-N	-1	0	195.186	-1.161	20	0		AAADRM
C[C@@H](O)Cn1cc(-c2nnn[n-]2)nn1	1590000876	1224497942	/nfs/dbraw/zinc/49/79/42/1224497942.db2.gz	HJIYCWDCPBEFPS-SCSAIBSYSA-N	-1	0	195.186	-1.161	20	0		AAADRM
CC[C@@H](C(=O)[O-])C(=O)NCC(N)=O	1609888578	1224498569	/nfs/dbraw/zinc/49/85/69/1224498569.db2.gz	MQZNGUYWCPVQQI-SCSAIBSYSA-N	-1	0	188.183	-1.301	20	0		AAADRM
CC[C@H](C(=O)[O-])C(=O)NCC(N)=O	1609888572	1224498578	/nfs/dbraw/zinc/49/85/78/1224498578.db2.gz	MQZNGUYWCPVQQI-BYPYZUCNSA-N	-1	0	188.183	-1.301	20	0		AAADRM
O=C([O-])C(=O)N1CC[C@@H](CO)C1	156848983	527549542	/nfs/dbraw/zinc/54/95/42/527549542.db2.gz	PKZNYXXQGXRROQ-RXMQYKEDSA-N	-1	0	173.168	-1.088	20	0		AAADRM
CN(CC(=O)[O-])C(=O)Cn1cncn1	20258983	537784058	/nfs/dbraw/zinc/78/40/58/537784058.db2.gz	KUEJEYSGMGSIBT-UHFFFAOYSA-N	-1	0	198.182	-1.179	20	0		AAADRM
CN(CC(N)=O)C(=O)C(=O)[O-]	35320543	537796412	/nfs/dbraw/zinc/79/64/12/537796412.db2.gz	XJIJNEQAORFFHR-UHFFFAOYSA-N	-1	0	160.129	-1.985	20	0		AAADRM
CNC(=O)CN(C)C(=O)C(=O)[O-]	35320552	537797556	/nfs/dbraw/zinc/79/75/56/537797556.db2.gz	CGSYLVWIYNKEEO-UHFFFAOYSA-N	-1	0	174.156	-1.725	20	0		AAADRM
CN(C)C(=O)CNC(=O)C(=O)[O-]	35320540	537798352	/nfs/dbraw/zinc/79/83/52/537798352.db2.gz	WOOUWUFUDQUYTR-UHFFFAOYSA-N	-1	0	174.156	-1.725	20	0		AAADRM
CCCNC(=O)CNC(=O)C(=O)[O-]	36781354	537799823	/nfs/dbraw/zinc/79/98/23/537799823.db2.gz	UEDVBMFYDNZPNN-UHFFFAOYSA-N	-1	0	188.183	-1.287	20	0		AAADRM
CC(C)NC(=O)CNC(=O)C(=O)[O-]	36782115	537803018	/nfs/dbraw/zinc/80/30/18/537803018.db2.gz	BBOZHVWBVDPZKV-UHFFFAOYSA-N	-1	0	188.183	-1.288	20	0		AAADRM
CN(CCO)C(=O)C(=O)[O-]	37899729	537822513	/nfs/dbraw/zinc/82/25/13/537822513.db2.gz	OFTGLHPLRMAXQX-UHFFFAOYSA-N	-1	0	147.130	-1.478	20	0		AAADRM
NOCc1cn(CC(=O)[O-])nn1	725259660	537927239	/nfs/dbraw/zinc/92/72/39/537927239.db2.gz	GALDGWSGSZOQEX-UHFFFAOYSA-N	-1	0	172.144	-1.247	20	0		AAADRM
O=c1[n-]c(CN2CCOCC2)n[nH]1	146725979	538001242	/nfs/dbraw/zinc/00/12/42/538001242.db2.gz	JEAMHPFACUUAKA-UHFFFAOYSA-N	-1	0	184.199	-1.070	20	0		AAADRM
COCCN(CCO)C(=O)C(=O)[O-]	158990021	538031549	/nfs/dbraw/zinc/03/15/49/538031549.db2.gz	NCBSTCFZUORZNB-UHFFFAOYSA-N	-1	0	191.183	-1.462	20	0		AAADRM
CC(C)NS(=O)(=O)NCC(=O)[O-]	160272050	538039145	/nfs/dbraw/zinc/03/91/45/538039145.db2.gz	YIYCFHPLANHLHM-UHFFFAOYSA-N	-1	0	196.228	-1.097	20	0		AAADRM
CCNS(=O)(=O)N(C)CC(=O)[O-]	162963080	538076036	/nfs/dbraw/zinc/07/60/36/538076036.db2.gz	HLFMVEJMMNOFDZ-UHFFFAOYSA-N	-1	0	196.228	-1.143	20	0		AAADRM
CCNS(=O)(=O)NCC(=O)[O-]	162964337	538076805	/nfs/dbraw/zinc/07/68/05/538076805.db2.gz	CRIPFCBHPJAEMA-UHFFFAOYSA-N	-1	0	182.201	-1.485	20	0		AAADRM
CCNS(=O)(=O)NCCC(=O)[O-]	162964849	538078161	/nfs/dbraw/zinc/07/81/61/538078161.db2.gz	HEXSEUZWFPGERE-UHFFFAOYSA-N	-1	0	196.228	-1.095	20	0		AAADRM
O=C([O-])C(=O)NCCCn1ccnn1	163926119	538136915	/nfs/dbraw/zinc/13/69/15/538136915.db2.gz	FSPRRWCZTZWUQH-UHFFFAOYSA-N	-1	0	198.182	-1.131	20	0		AAADRM
CC(C)[C@H](NC(=O)C(=O)[O-])C(N)=O	231059557	538217212	/nfs/dbraw/zinc/21/72/12/538217212.db2.gz	KMLGNZDPPLIMGX-BYPYZUCNSA-N	-1	0	188.183	-1.303	20	0		AAADRM
CC(C)[C@@H](NC(=O)C(=O)[O-])C(N)=O	231059556	538217844	/nfs/dbraw/zinc/21/78/44/538217844.db2.gz	KMLGNZDPPLIMGX-SCSAIBSYSA-N	-1	0	188.183	-1.303	20	0		AAADRM
CNC(=O)CCN(C)C(=O)C(=O)[O-]	231456341	538218876	/nfs/dbraw/zinc/21/88/76/538218876.db2.gz	NOKXPXJZZMSHFT-UHFFFAOYSA-N	-1	0	188.183	-1.335	20	0		AAADRM
Cn1ncc(-c2nc(N)[n-]c(=O)n2)n1	306425477	538303901	/nfs/dbraw/zinc/30/39/01/538303901.db2.gz	OWOPUZUOUHXYLA-UHFFFAOYSA-N	-1	0	193.170	-1.045	20	0		AAADRM
Cn1ncc2c1S(=O)(=O)[N-]C2=O	306562008	538307385	/nfs/dbraw/zinc/30/73/85/538307385.db2.gz	TZWQPTMTZHBFEE-UHFFFAOYSA-N	-1	0	187.180	-1.148	20	0		AAADRM
Cn1cc(-c2nc(N)[n-]c(=O)n2)nn1	307162366	538313466	/nfs/dbraw/zinc/31/34/66/538313466.db2.gz	HYAZBPLUMVYGAV-UHFFFAOYSA-N	-1	0	193.170	-1.045	20	0		AAADRM
O=C1[N-]S(=O)(=O)c2n[nH]cc21	307448145	538316702	/nfs/dbraw/zinc/31/67/02/538316702.db2.gz	LBVQNOATOXWBJN-UHFFFAOYSA-N	-1	0	173.153	-1.158	20	0		AAADRM
O=C([O-])C(=O)NCCN1CCC1	379325162	538345883	/nfs/dbraw/zinc/34/58/83/538345883.db2.gz	BBGUHVBQTGEBNN-UHFFFAOYSA-N	-1	0	172.184	-1.107	20	0		AAADRM
CCN(C)S(=O)(=O)NCC(=O)[O-]	379332713	538349870	/nfs/dbraw/zinc/34/98/70/538349870.db2.gz	HZQKXSFUFRCIIB-UHFFFAOYSA-N	-1	0	196.228	-1.143	20	0		AAADRM
COC[C@@H](CO)NC(=O)C(=O)[O-]	379330191	538350250	/nfs/dbraw/zinc/35/02/50/538350250.db2.gz	WWORGGNYIWYAEO-SCSAIBSYSA-N	-1	0	177.156	-1.806	20	0		AAADRM
COC[C@H](CO)NC(=O)C(=O)[O-]	379330190	538352504	/nfs/dbraw/zinc/35/25/04/538352504.db2.gz	WWORGGNYIWYAEO-BYPYZUCNSA-N	-1	0	177.156	-1.806	20	0		AAADRM
COCC[C@H](CO)NC(=O)C(=O)[O-]	379395672	538390664	/nfs/dbraw/zinc/39/06/64/538390664.db2.gz	BTSLMXSWRUDGRY-RXMQYKEDSA-N	-1	0	191.183	-1.415	20	0		AAADRM
COCC[C@@H](CO)NC(=O)C(=O)[O-]	379395674	538391116	/nfs/dbraw/zinc/39/11/16/538391116.db2.gz	BTSLMXSWRUDGRY-YFKPBYRVSA-N	-1	0	191.183	-1.415	20	0		AAADRM
C[C@@H](Cn1cncn1)NC(=O)C(=O)[O-]	379576796	538416302	/nfs/dbraw/zinc/41/63/02/538416302.db2.gz	OTDRJSWSPQRJRH-YFKPBYRVSA-N	-1	0	198.182	-1.133	20	0		AAADRM
C[C@H](Cn1cncn1)NC(=O)C(=O)[O-]	379576795	538416346	/nfs/dbraw/zinc/41/63/46/538416346.db2.gz	OTDRJSWSPQRJRH-RXMQYKEDSA-N	-1	0	198.182	-1.133	20	0		AAADRM
O=C([O-])C(=O)NCCCOCCO	381871084	538428122	/nfs/dbraw/zinc/42/81/22/538428122.db2.gz	XRFFBGZXANEZIB-UHFFFAOYSA-N	-1	0	191.183	-1.414	20	0		AAADRM
O=C([O-])C(=O)NCC(F)(F)CO	388467549	538432643	/nfs/dbraw/zinc/43/26/43/538432643.db2.gz	KGLCNKDTRCLIPZ-UHFFFAOYSA-N	-1	0	183.110	-1.185	20	0		AAADRM
C[C@H](C(=O)[O-])N(C)C(=O)CC(N)=O	388583326	538433744	/nfs/dbraw/zinc/43/37/44/538433744.db2.gz	GIHWGCQSFCQOFO-SCSAIBSYSA-N	-1	0	188.183	-1.207	20	0		AAADRM
C[C@@H](C(=O)[O-])N(C)C(=O)CC(N)=O	388583321	538433751	/nfs/dbraw/zinc/43/37/51/538433751.db2.gz	GIHWGCQSFCQOFO-BYPYZUCNSA-N	-1	0	188.183	-1.207	20	0		AAADRM
CCC[C@H](NC(=O)C(=O)[O-])C(N)=O	388805439	538438027	/nfs/dbraw/zinc/43/80/27/538438027.db2.gz	PWWIRKAYNMZJDH-BYPYZUCNSA-N	-1	0	188.183	-1.159	20	0		AAADRM
NC(=O)Cn1cnc(-c2nnn[n-]2)n1	95252401	944619188	/nfs/dbraw/zinc/61/91/88/944619188.db2.gz	WHBKKLRRDCANFU-UHFFFAOYSA-N	-1	0	194.158	-2.057	20	0		AAADRM
O=C([O-])C(=O)Nn1cnnc1	20204613	948791198	/nfs/dbraw/zinc/79/11/98/948791198.db2.gz	VYXBSFLOAWKOFG-UHFFFAOYSA-N	-1	0	156.101	-1.567	20	0		AAADRM
CC(CO)(CO)NC(=O)C(=O)[O-]	58851511	948941347	/nfs/dbraw/zinc/94/13/47/948941347.db2.gz	KVQXHPJDOJPYSO-UHFFFAOYSA-N	-1	0	177.156	-2.070	20	0		AAADRM
O=C([O-])COCC(=O)OCCO	113671204	949228706	/nfs/dbraw/zinc/22/87/06/949228706.db2.gz	DHCKJZRGDHJHJF-UHFFFAOYSA-N	-1	0	178.140	-1.377	20	0		AAADRM
O=C([O-])CNC(=O)[C@H]1CCC(=O)O1	115795568	949231719	/nfs/dbraw/zinc/23/17/19/949231719.db2.gz	JKTJSZRQLKHLQU-SCSAIBSYSA-N	-1	0	187.151	-1.107	20	0		AAADRM
CNC(=O)C(=O)NCCCC(=O)[O-]	143051373	949346218	/nfs/dbraw/zinc/34/62/18/949346218.db2.gz	YSJOTCQSDREQRU-UHFFFAOYSA-N	-1	0	188.183	-1.287	20	0		AAADRM
O=C([O-])CCC(=O)NOCCO	150270019	949359082	/nfs/dbraw/zinc/35/90/82/949359082.db2.gz	GZFDPTJICSKJPM-UHFFFAOYSA-N	-1	0	177.156	-1.109	20	0		AAADRM
NC(=O)CONC(=O)CCC(=O)[O-]	160274174	949378320	/nfs/dbraw/zinc/37/83/20/949378320.db2.gz	ODSBHOUAQGYCAD-UHFFFAOYSA-N	-1	0	190.155	-1.616	20	0		AAADRM
CC[S@@](=O)CCNC(=O)C(=O)[O-]	165030895	949418672	/nfs/dbraw/zinc/41/86/72/949418672.db2.gz	VKOOOUDSMVWLDI-LBPRGKRZSA-N	-1	0	193.224	-1.044	20	0		AAADRM
CC[S@](=O)CCNC(=O)C(=O)[O-]	165031012	949422003	/nfs/dbraw/zinc/42/20/03/949422003.db2.gz	VKOOOUDSMVWLDI-GFCCVEGCSA-N	-1	0	193.224	-1.044	20	0		AAADRM
C[C@@H](C(=O)[O-])C(=O)N(C)CC(N)=O	165417540	949425778	/nfs/dbraw/zinc/42/57/78/949425778.db2.gz	OITMYFVCLWAKOV-SCSAIBSYSA-N	-1	0	188.183	-1.349	20	0		AAADRM
CNC(=O)CNC(=O)[C@@H](C)C(=O)[O-]	165370147	949425996	/nfs/dbraw/zinc/42/59/96/949425996.db2.gz	RLEGUOIHEUXREM-SCSAIBSYSA-N	-1	0	188.183	-1.431	20	0		AAADRM
C[C@H](C(=O)[O-])C(=O)N(C)CC(N)=O	165417422	949426220	/nfs/dbraw/zinc/42/62/20/949426220.db2.gz	OITMYFVCLWAKOV-BYPYZUCNSA-N	-1	0	188.183	-1.349	20	0		AAADRM
CNC(=O)CNC(=O)[C@H](C)C(=O)[O-]	165370008	949426656	/nfs/dbraw/zinc/42/66/56/949426656.db2.gz	RLEGUOIHEUXREM-BYPYZUCNSA-N	-1	0	188.183	-1.431	20	0		AAADRM
C[C@@H](C(=O)[O-])C(=O)NCCO	165467013	949428466	/nfs/dbraw/zinc/42/84/66/949428466.db2.gz	YAETUSHSBWTOSR-SCSAIBSYSA-N	-1	0	161.157	-1.184	20	0		AAADRM
C[C@H](C(=O)[O-])C(=O)NCCO	165466877	949429436	/nfs/dbraw/zinc/42/94/36/949429436.db2.gz	YAETUSHSBWTOSR-BYPYZUCNSA-N	-1	0	161.157	-1.184	20	0		AAADRM
C[C@H](C(=O)[O-])C(=O)NC(CO)CO	165592325	949431613	/nfs/dbraw/zinc/43/16/13/949431613.db2.gz	BIEHUMKZZLYLFE-BYPYZUCNSA-N	-1	0	191.183	-1.824	20	0		AAADRM
C[C@H](C(=O)[O-])C(=O)NC[C@@H](O)CO	165605832	949432050	/nfs/dbraw/zinc/43/20/50/949432050.db2.gz	WHAVJHUMOMQRKC-CRCLSJGQSA-N	-1	0	191.183	-1.824	20	0		AAADRM
C[C@@H](C(=O)[O-])C(=O)NC[C@@H](O)CO	165605958	949432152	/nfs/dbraw/zinc/43/21/52/949432152.db2.gz	WHAVJHUMOMQRKC-RFZPGFLSSA-N	-1	0	191.183	-1.824	20	0		AAADRM
C[C@@H](C(=O)[O-])C(=O)NC(CO)CO	165592444	949432721	/nfs/dbraw/zinc/43/27/21/949432721.db2.gz	BIEHUMKZZLYLFE-SCSAIBSYSA-N	-1	0	191.183	-1.824	20	0		AAADRM
C[C@H](CC(=O)[O-])NS(N)(=O)=O	167415913	949457749	/nfs/dbraw/zinc/45/77/49/949457749.db2.gz	AHNNFVCLWUBXHH-GSVOUGTGSA-N	-1	0	182.201	-1.357	20	0		AAADRM
C[C@@H](CC(=O)[O-])NS(N)(=O)=O	167415825	949457881	/nfs/dbraw/zinc/45/78/81/949457881.db2.gz	AHNNFVCLWUBXHH-VKHMYHEASA-N	-1	0	182.201	-1.357	20	0		AAADRM
CC(=O)NNC(=O)[C@@H](C)C(=O)[O-]	200922833	949523300	/nfs/dbraw/zinc/52/33/00/949523300.db2.gz	BOKTZXNHMSMKHY-GSVOUGTGSA-N	-1	0	174.156	-1.126	20	0		AAADRM
CC(=O)NNC(=O)[C@H](C)C(=O)[O-]	200922804	949524849	/nfs/dbraw/zinc/52/48/49/949524849.db2.gz	BOKTZXNHMSMKHY-VKHMYHEASA-N	-1	0	174.156	-1.126	20	0		AAADRM
CN(CC(=O)[O-])C1CS(=O)(=O)C1	213689502	949538195	/nfs/dbraw/zinc/53/81/95/949538195.db2.gz	XHJMSUBEPVRFIJ-UHFFFAOYSA-N	-1	0	193.224	-1.200	20	0		AAADRM
CNC(=O)CC(=O)NCC(=O)[O-]	220442819	949557599	/nfs/dbraw/zinc/55/75/99/949557599.db2.gz	FFSXFEWYAJOZBX-UHFFFAOYSA-N	-1	0	174.156	-1.677	20	0		AAADRM
O=C([O-])C1CN(C(=O)CO)C1	230550738	949684920	/nfs/dbraw/zinc/68/49/20/949684920.db2.gz	GJMGIIYRRHHGGX-UHFFFAOYSA-N	-1	0	159.141	-1.478	20	0		AAADRM
O=C([O-])C(=O)NCCc1ncno1	231460552	949750834	/nfs/dbraw/zinc/75/08/34/949750834.db2.gz	WRYDEAVWTGQEPT-UHFFFAOYSA-N	-1	0	185.139	-1.187	20	0		AAADRM
Cn1cnc(CNC(=O)C(=O)[O-])n1	231464651	949751298	/nfs/dbraw/zinc/75/12/98/949751298.db2.gz	PWKFVDCGCZGSPN-UHFFFAOYSA-N	-1	0	184.155	-1.484	20	0		AAADRM
NC(=O)COCCNC(=O)C(=O)[O-]	231462369	949752184	/nfs/dbraw/zinc/75/21/84/949752184.db2.gz	XBYPTVARUFIIBV-UHFFFAOYSA-N	-1	0	190.155	-2.311	20	0		AAADRM
O=C1C[C@H](NC(=O)C(=O)[O-])CO1	1595293508	950094533	/nfs/dbraw/zinc/09/45/33/950094533.db2.gz	ZVBOQYJYANXVDY-VKHMYHEASA-N	-1	0	173.124	-1.497	20	0		AAADRM
Nc1n[nH]c(CNC(=O)C(=O)[O-])n1	306192222	950594760	/nfs/dbraw/zinc/59/47/60/950594760.db2.gz	IYMNYDLEGRIWII-UHFFFAOYSA-N	-1	0	185.143	-1.912	20	0		AAADRM
O=C([O-])C(=O)N1C[C@H](O)[C@@H](CO)C1	306340303	950597364	/nfs/dbraw/zinc/59/73/64/950597364.db2.gz	YNAAPXHPZQUPKR-UHNVWZDZSA-N	-1	0	189.167	-2.117	20	0		AAADRM
O=C([O-])C(=O)N1C[C@@H](O)[C@H](CO)C1	306340295	950597419	/nfs/dbraw/zinc/59/74/19/950597419.db2.gz	YNAAPXHPZQUPKR-CRCLSJGQSA-N	-1	0	189.167	-2.117	20	0		AAADRM
O=C([O-])C(=O)N1C[C@@H](O)[C@@H](CO)C1	306340299	950597786	/nfs/dbraw/zinc/59/77/86/950597786.db2.gz	YNAAPXHPZQUPKR-RFZPGFLSSA-N	-1	0	189.167	-2.117	20	0		AAADRM
O=C([O-])C(=O)N1C[C@@H](CO)[C@@H](O)C1	306340306	950598296	/nfs/dbraw/zinc/59/82/96/950598296.db2.gz	YNAAPXHPZQUPKR-WHFBIAKZSA-N	-1	0	189.167	-2.117	20	0		AAADRM
C[C@H](C(=O)[O-])C(=O)N1CC(O)C1	307502662	950613723	/nfs/dbraw/zinc/61/37/23/950613723.db2.gz	VUBVEDYBOWQUTD-BYPYZUCNSA-N	-1	0	173.168	-1.090	20	0		AAADRM
C[C@@H](C(=O)[O-])C(=O)N1CC(O)C1	307502663	950614739	/nfs/dbraw/zinc/61/47/39/950614739.db2.gz	VUBVEDYBOWQUTD-SCSAIBSYSA-N	-1	0	173.168	-1.090	20	0		AAADRM
C[C@@H](CC(=O)[O-])NC(=O)CC(N)=O	308170171	950636653	/nfs/dbraw/zinc/63/66/53/950636653.db2.gz	ZFASQMSKCZRIPN-BYPYZUCNSA-N	-1	0	188.183	-1.159	20	0		AAADRM
O=C([O-])C(=O)N1CC(CCO)C1	379327709	951163259	/nfs/dbraw/zinc/16/32/59/951163259.db2.gz	LYTWQPNBDBKGIC-UHFFFAOYSA-N	-1	0	173.168	-1.088	20	0		AAADRM
COC[C@@H](O)CNC(=O)C(=O)[O-]	379326317	951163752	/nfs/dbraw/zinc/16/37/52/951163752.db2.gz	HJFCASTUTHJZOS-BYPYZUCNSA-N	-1	0	177.156	-1.806	20	0		AAADRM
Cc1nnc(CCNC(=O)C(=O)[O-])[nH]1	379579761	951168970	/nfs/dbraw/zinc/16/89/70/951168970.db2.gz	XHLOLEVGEUEVHI-UHFFFAOYSA-N	-1	0	198.182	-1.144	20	0		AAADRM
O=C([O-])C(=O)NCCn1cnnc1	382010022	951216519	/nfs/dbraw/zinc/21/65/19/951216519.db2.gz	KPYNZNJVQQTWAH-UHFFFAOYSA-N	-1	0	184.155	-1.521	20	0		AAADRM
O=C([O-])COCC(=O)N1CCOC1	382959539	951232325	/nfs/dbraw/zinc/23/23/25/951232325.db2.gz	RMMPYYUMBKQOQB-UHFFFAOYSA-N	-1	0	189.167	-1.096	20	0		AAADRM
COCC1(O)CN(C(=O)C(=O)[O-])C1	384023185	951264953	/nfs/dbraw/zinc/26/49/53/951264953.db2.gz	ZMLCVMSVBOPDSM-UHFFFAOYSA-N	-1	0	189.167	-1.709	20	0		AAADRM
Nc1ncn(CC(=O)NCC(=O)[O-])n1	388825164	951338297	/nfs/dbraw/zinc/33/82/97/951338297.db2.gz	SQNVWMOWBDJQAZ-UHFFFAOYSA-N	-1	0	199.170	-2.109	20	0		AAADRM
O=C([O-])CNC(=O)[C@H]1CC(=O)N1	1595097191	951828211	/nfs/dbraw/zinc/82/82/11/951828211.db2.gz	WWSBPEQCEYUACR-GSVOUGTGSA-N	-1	0	172.140	-1.924	20	0		AAADRM
O=C([O-])CNC(=O)[C@@H]1CC(=O)N1	1595097192	951828217	/nfs/dbraw/zinc/82/82/17/951828217.db2.gz	WWSBPEQCEYUACR-VKHMYHEASA-N	-1	0	172.140	-1.924	20	0		AAADRM
O=C([O-])CNC(=O)CCc1cn[nH]n1	1595097674	951834855	/nfs/dbraw/zinc/83/48/55/951834855.db2.gz	YAZBWZCYJDNHJF-UHFFFAOYSA-N	-1	0	198.182	-1.062	20	0		AAADRM
O=C([O-])CNC(=O)[C@H]1COC(=O)N1	1595102052	951855581	/nfs/dbraw/zinc/85/55/81/951855581.db2.gz	JBKNCEJKUWSFCP-GSVOUGTGSA-N	-1	0	188.139	-1.704	20	0		AAADRM
O=C([O-])CNS(=O)(=O)C1COC1	1595102338	951858506	/nfs/dbraw/zinc/85/85/06/951858506.db2.gz	JTPDJQZMECGCHJ-UHFFFAOYSA-N	-1	0	195.196	-1.611	20	0		AAADRM
O=C([O-])COC(=O)Cn1ncnn1	1595103155	951870730	/nfs/dbraw/zinc/87/07/30/951870730.db2.gz	QVGXNFBNARWHMZ-UHFFFAOYSA-N	-1	0	186.127	-1.699	20	0		AAADRM
O=C([O-])Cn1ccc(NC(=O)CO)n1	1595151048	952132442	/nfs/dbraw/zinc/13/24/42/952132442.db2.gz	BGLXQTWUMSVLOL-UHFFFAOYSA-N	-1	0	199.166	-1.102	20	0		AAADRM
CC[C@@H](O)CNC(=O)C(=O)[O-]	1593609071	953444231	/nfs/dbraw/zinc/44/42/31/953444231.db2.gz	DAPDEUWSPALNGT-SCSAIBSYSA-N	-1	0	161.157	-1.042	20	0		AAADRM
O=C([O-])c1cc(C(=O)NCCO)[nH]n1	1594758730	953491664	/nfs/dbraw/zinc/49/16/64/953491664.db2.gz	DEGVNLWUENWOAL-UHFFFAOYSA-N	-1	0	199.166	-1.170	20	0		AAADRM
C[C@@H]1C[C@@H](NC(=O)C(=O)[O-])C(=O)O1	1589289926	953590006	/nfs/dbraw/zinc/59/00/06/953590006.db2.gz	MIVXLXIXCNEZAH-QWWZWVQMSA-N	-1	0	187.151	-1.109	20	0		AAADRM
C[C@H]1C[C@@H](NC(=O)C(=O)[O-])C(=O)O1	1589289925	953590351	/nfs/dbraw/zinc/59/03/51/953590351.db2.gz	MIVXLXIXCNEZAH-IUYQGCFVSA-N	-1	0	187.151	-1.109	20	0		AAADRM
C[C@H]1C[C@H](NC(=O)C(=O)[O-])C(=O)O1	1589289924	953590385	/nfs/dbraw/zinc/59/03/85/953590385.db2.gz	MIVXLXIXCNEZAH-IMJSIDKUSA-N	-1	0	187.151	-1.109	20	0		AAADRM
C[C@@H]1C[C@H](NC(=O)C(=O)[O-])C(=O)O1	1589289923	953590925	/nfs/dbraw/zinc/59/09/25/953590925.db2.gz	MIVXLXIXCNEZAH-DMTCNVIQSA-N	-1	0	187.151	-1.109	20	0		AAADRM
CCn1ncc(CNC(=O)C(=O)[O-])n1	1593671539	953890227	/nfs/dbraw/zinc/89/02/27/953890227.db2.gz	KKWSJRYADYZYLA-UHFFFAOYSA-N	-1	0	198.182	-1.001	20	0		AAADRM
Cn1nnc(C(=O)NCC(=O)[O-])n1	642821194	953897562	/nfs/dbraw/zinc/89/75/62/953897562.db2.gz	GKBBPUSKKJQZBD-UHFFFAOYSA-N	-1	0	185.143	-1.976	20	0		AAADRM
O=C([O-])C(=O)Cn1ccnn1	1594823044	953921399	/nfs/dbraw/zinc/92/13/99/953921399.db2.gz	AISONGIJRUMXSQ-UHFFFAOYSA-N	-1	0	155.113	-1.068	20	0		AAADRM
O=C([O-])C(=O)Cn1ncsc1=O	1594823569	953927729	/nfs/dbraw/zinc/92/77/29/953927729.db2.gz	RFZNPJPHQPFMSM-UHFFFAOYSA-N	-1	0	188.164	-1.042	20	0		AAADRM
O=C([O-])C(=O)N1CC[C@@H](O)[C@@H](O)C1	1594827617	953948400	/nfs/dbraw/zinc/94/84/00/953948400.db2.gz	DPUPGOLWGIGVEN-UHNVWZDZSA-N	-1	0	189.167	-1.975	20	0		AAADRM
O=C([O-])C(=O)N1CCOCCN1	1594827610	953948541	/nfs/dbraw/zinc/94/85/41/953948541.db2.gz	CNFIZFBISLSJFJ-UHFFFAOYSA-N	-1	0	174.156	-1.566	20	0		AAADRM
O=C([O-])C(=O)N1C[C@H]2C(=O)OC[C@H]2C1	1594827978	953952411	/nfs/dbraw/zinc/95/24/11/953952411.db2.gz	XSZBKJIJOITDST-RFZPGFLSSA-N	-1	0	199.162	-1.298	20	0		AAADRM
O=C([O-])C(=O)NC[C@H]1C[C@H](O)C1	1594828571	953959643	/nfs/dbraw/zinc/95/96/43/953959643.db2.gz	POKGXBHEAUQPIT-URHBZAFASA-N	-1	0	173.168	-1.042	20	0		AAADRM
O=C([O-])C(=O)NOCCO	1594831163	953962824	/nfs/dbraw/zinc/96/28/24/953962824.db2.gz	IWFPDBFTKFZDFQ-UHFFFAOYSA-N	-1	0	149.102	-1.889	20	0		AAADRM
O=C([O-])C(=O)N[C@@H]1CNOC1	1594831316	953965264	/nfs/dbraw/zinc/96/52/64/953965264.db2.gz	NYKFPUIFRTVBBW-GSVOUGTGSA-N	-1	0	160.129	-1.909	20	0		AAADRM
O=C([O-])C(=O)N[C@H]1CNOC1	1594831317	953966142	/nfs/dbraw/zinc/96/61/42/953966142.db2.gz	NYKFPUIFRTVBBW-VKHMYHEASA-N	-1	0	160.129	-1.909	20	0		AAADRM
O=C([O-])C(=O)N[C@H]1C[C@@H](O)C1	1594831402	953967183	/nfs/dbraw/zinc/96/71/83/953967183.db2.gz	RARLGKYVYNOWBR-ZXZARUISSA-N	-1	0	159.141	-1.290	20	0		AAADRM
O=C([O-])C(=O)N[C@H]1C[C@H](O)[C@H](O)C1	1594831796	953974126	/nfs/dbraw/zinc/97/41/26/953974126.db2.gz	WNIHRDGHPYZDHI-ZGQXEFDQSA-N	-1	0	189.167	-1.929	20	0		AAADRM
CN(CC(=O)[O-])C(=O)C1(O)COC1	1593718630	954234582	/nfs/dbraw/zinc/23/45/82/954234582.db2.gz	NOOTYSVCGLPNKG-UHFFFAOYSA-N	-1	0	189.167	-1.709	20	0		AAADRM
CN(CC(=O)[O-])C(=O)Cn1ncnn1	1593719686	954245518	/nfs/dbraw/zinc/24/55/18/954245518.db2.gz	OUEQQBDUMHQUMF-UHFFFAOYSA-N	-1	0	199.170	-1.784	20	0		AAADRM
CN(CC(=O)[O-])C(=O)CCC(N)=O	1593720230	954246431	/nfs/dbraw/zinc/24/64/31/954246431.db2.gz	FEEMHHXXVPLCNP-UHFFFAOYSA-N	-1	0	188.183	-1.205	20	0		AAADRM
CN(Cc1cn(C)nn1)C(=O)C(=O)[O-]	689369180	954658459	/nfs/dbraw/zinc/65/84/59/954658459.db2.gz	MHCHKQFQWZHEDM-UHFFFAOYSA-N	-1	0	198.182	-1.142	20	0		AAADRM
CNC(=O)COC(=O)[C@H](C)C(=O)[O-]	1593793744	954788951	/nfs/dbraw/zinc/78/89/51/954788951.db2.gz	XHWVREHWINPCJC-SCSAIBSYSA-N	-1	0	189.167	-1.004	20	0		AAADRM
CNC(=O)COC(=O)[C@@H](C)C(=O)[O-]	1593793743	954789007	/nfs/dbraw/zinc/78/90/07/954789007.db2.gz	XHWVREHWINPCJC-BYPYZUCNSA-N	-1	0	189.167	-1.004	20	0		AAADRM
C[C@H](NC(=O)c1nnn(C)n1)C(=O)[O-]	697241296	954823303	/nfs/dbraw/zinc/82/33/03/954823303.db2.gz	CPKQYIVHOXDCCE-VKHMYHEASA-N	-1	0	199.170	-1.587	20	0		AAADRM
CO[C@H](C(=O)[O-])C(=O)NCC(N)=O	713187108	955070979	/nfs/dbraw/zinc/07/09/79/955070979.db2.gz	HCUTTYYDEZLAAC-BYPYZUCNSA-N	-1	0	190.155	-2.313	20	0		AAADRM
CO[C@@H](C(=O)[O-])C(=O)NCC(N)=O	713187118	955071111	/nfs/dbraw/zinc/07/11/11/955071111.db2.gz	HCUTTYYDEZLAAC-SCSAIBSYSA-N	-1	0	190.155	-2.313	20	0		AAADRM
CC[C@@H](CNC(=O)C(N)=O)C(=O)[O-]	1589519294	955086281	/nfs/dbraw/zinc/08/62/81/955086281.db2.gz	YQIOTTZHVNCXQC-BYPYZUCNSA-N	-1	0	188.183	-1.301	20	0		AAADRM
CC[C@H](CNC(=O)C(N)=O)C(=O)[O-]	1589519298	955086363	/nfs/dbraw/zinc/08/63/63/955086363.db2.gz	YQIOTTZHVNCXQC-SCSAIBSYSA-N	-1	0	188.183	-1.301	20	0		AAADRM
C[C@H](CNC(=O)NCCO)C(=O)[O-]	1589055175	955690376	/nfs/dbraw/zinc/69/03/76/955690376.db2.gz	WVGWMQQINQMNEE-RXMQYKEDSA-N	-1	0	190.199	-1.001	20	0		AAADRM
C[C@@H](CNC(=O)NCCO)C(=O)[O-]	1589055176	955690655	/nfs/dbraw/zinc/69/06/55/955690655.db2.gz	WVGWMQQINQMNEE-YFKPBYRVSA-N	-1	0	190.199	-1.001	20	0		AAADRM
CC(CO)(CO)CNC(=O)C(=O)[O-]	1589073225	955791556	/nfs/dbraw/zinc/79/15/56/955791556.db2.gz	KNTGICOIJVYHJY-UHFFFAOYSA-N	-1	0	191.183	-1.822	20	0		AAADRM
CO[C@H](C(=O)[O-])C(=O)NCCCO	1593907716	955944169	/nfs/dbraw/zinc/94/41/69/955944169.db2.gz	NBGLCEOSHJXDLW-YFKPBYRVSA-N	-1	0	191.183	-1.415	20	0		AAADRM
CO[C@@H](C(=O)[O-])C(=O)NCCCO	1593907715	955944218	/nfs/dbraw/zinc/94/42/18/955944218.db2.gz	NBGLCEOSHJXDLW-RXMQYKEDSA-N	-1	0	191.183	-1.415	20	0		AAADRM
CO[C@H](C(=O)[O-])C(=O)NC[C@@H](C)O	1593908601	955953949	/nfs/dbraw/zinc/95/39/49/955953949.db2.gz	ILJXZVXOUGMEQN-UHNVWZDZSA-N	-1	0	191.183	-1.417	20	0		AAADRM
CO[C@@H](C(=O)[O-])C(=O)NC[C@@H](C)O	1593908598	955954338	/nfs/dbraw/zinc/95/43/38/955954338.db2.gz	ILJXZVXOUGMEQN-RFZPGFLSSA-N	-1	0	191.183	-1.417	20	0		AAADRM
CO[C@@H](C(=O)[O-])C(=O)OCCO	1593920533	956071722	/nfs/dbraw/zinc/07/17/22/956071722.db2.gz	SNNIBMTWZCXHAY-BYPYZUCNSA-N	-1	0	178.140	-1.379	20	0		AAADRM
CO[C@H](C(=O)[O-])C(=O)OCCO	1593920549	956072355	/nfs/dbraw/zinc/07/23/55/956072355.db2.gz	SNNIBMTWZCXHAY-SCSAIBSYSA-N	-1	0	178.140	-1.379	20	0		AAADRM
Cn1nnc(C(=O)OCC(=O)[O-])n1	1594597240	956103667	/nfs/dbraw/zinc/10/36/67/956103667.db2.gz	XDCACDACRDBRTC-UHFFFAOYSA-N	-1	0	186.127	-1.549	20	0		AAADRM
Cn1nnn(CCCC(=O)[O-])c1=O	1594597899	956109881	/nfs/dbraw/zinc/10/98/81/956109881.db2.gz	GQXPQQGHBRQFOE-UHFFFAOYSA-N	-1	0	186.171	-1.158	20	0		AAADRM
Cn1ncnc1C(=O)NCC(=O)[O-]	1594599021	956118081	/nfs/dbraw/zinc/11/80/81/956118081.db2.gz	GLLZEEKRXCBKPF-UHFFFAOYSA-N	-1	0	184.155	-1.371	20	0		AAADRM
Cn1c(=O)cc(NCC(=O)[O-])[nH]c1=O	885794723	956247181	/nfs/dbraw/zinc/24/71/81/956247181.db2.gz	ROEIZEPOCIFFCD-UHFFFAOYSA-N	-1	0	199.166	-1.018	20	0		AAADRM
C[C@@H](O)[C@H](O)CNC(=O)C(=O)[O-]	1589145986	956286813	/nfs/dbraw/zinc/28/68/13/956286813.db2.gz	CRQDMJWFTIUMPE-QWWZWVQMSA-N	-1	0	177.156	-2.071	20	0		AAADRM
C[C@H](O)[C@H](O)CNC(=O)C(=O)[O-]	1589145985	956287473	/nfs/dbraw/zinc/28/74/73/956287473.db2.gz	CRQDMJWFTIUMPE-IUYQGCFVSA-N	-1	0	177.156	-2.071	20	0		AAADRM
C[C@H](O)[C@@H](O)CNC(=O)C(=O)[O-]	1589145983	956287567	/nfs/dbraw/zinc/28/75/67/956287567.db2.gz	CRQDMJWFTIUMPE-IMJSIDKUSA-N	-1	0	177.156	-2.071	20	0		AAADRM
C[C@@H](O)[C@@H](O)CNC(=O)C(=O)[O-]	1589145976	956287580	/nfs/dbraw/zinc/28/75/80/956287580.db2.gz	CRQDMJWFTIUMPE-DMTCNVIQSA-N	-1	0	177.156	-2.071	20	0		AAADRM
NC(=O)C(=O)NCCC(=O)[O-]	1594636326	956375225	/nfs/dbraw/zinc/37/52/25/956375225.db2.gz	FIVMUDJSEOGPOQ-UHFFFAOYSA-N	-1	0	160.129	-1.937	20	0		AAADRM
NC(=O)C(=O)N[C@H]1C[C@H](C(=O)[O-])C1	1594636651	956378486	/nfs/dbraw/zinc/37/84/86/956378486.db2.gz	MSUOIKQAAUZEPJ-JPYJGEKTSA-N	-1	0	186.167	-1.549	20	0		AAADRM
NC(=O)C(=O)N[C@H]1C[C@@H](C(=O)[O-])C1	1594636654	956378663	/nfs/dbraw/zinc/37/86/63/956378663.db2.gz	MSUOIKQAAUZEPJ-ZXZARUISSA-N	-1	0	186.167	-1.549	20	0		AAADRM
NC(=O)CC(=O)N1CC(C(=O)[O-])C1	1594639307	956403153	/nfs/dbraw/zinc/40/31/53/956403153.db2.gz	WULTVYDVEWNREW-UHFFFAOYSA-N	-1	0	186.167	-1.595	20	0		AAADRM
COCC(=O)OCC(=O)C(=O)[O-]	1593953077	956409817	/nfs/dbraw/zinc/40/98/17/956409817.db2.gz	NPFXPASFPRPIFA-UHFFFAOYSA-N	-1	0	176.124	-1.170	20	0		AAADRM
NC(=O)[C@H]1C[C@H](NC(=O)C(=O)[O-])C1	1594648208	956451825	/nfs/dbraw/zinc/45/18/25/956451825.db2.gz	USXDSCFTDRQRQQ-JPYJGEKTSA-N	-1	0	186.167	-1.549	20	0		AAADRM
NS(=O)(=O)C1CN(CC(=O)[O-])C1	1594653889	956492600	/nfs/dbraw/zinc/49/26/00/956492600.db2.gz	FSESDQYKNZUPAF-UHFFFAOYSA-N	-1	0	194.212	-1.956	20	0		AAADRM
NC1=CCN(C(=O)C2(C(=O)[O-])CC2)N1	1594654806	956499333	/nfs/dbraw/zinc/49/93/33/956499333.db2.gz	ZGBAEFODTIRARK-UHFFFAOYSA-N	-1	0	197.194	-1.002	20	0		AAADRM
O=C([O-])CC(=O)Nn1cnnc1	20204916	957128352	/nfs/dbraw/zinc/12/83/52/957128352.db2.gz	XMHONKJYRFRZBZ-UHFFFAOYSA-N	-1	0	170.128	-1.177	20	0		AAADRM
CSCC(=O)N[C@@H](CO)C(=O)[O-]	20250763	957131355	/nfs/dbraw/zinc/13/13/55/957131355.db2.gz	UHONDFKKKWIPKA-BYPYZUCNSA-N	-1	0	193.224	-1.089	20	0		AAADRM
CCOCC(=O)N[C@@H](CO)C(=O)[O-]	20250778	957131807	/nfs/dbraw/zinc/13/18/07/957131807.db2.gz	CKZZQKSXRYAYCQ-YFKPBYRVSA-N	-1	0	191.183	-1.415	20	0		AAADRM
CCC(CO)(CO)NC(=O)C(=O)[O-]	58846815	756967138	/nfs/dbraw/zinc/96/71/38/756967138.db2.gz	NHDYBBOAFGHHDR-UHFFFAOYSA-N	-1	0	191.183	-1.679	20	0		AAADRM
CO[C@@H](C)C(=O)N[C@@H](CO)C(=O)[O-]	163775600	757005074	/nfs/dbraw/zinc/00/50/74/757005074.db2.gz	QRHIZZNYGHBHMR-WHFBIAKZSA-N	-1	0	191.183	-1.417	20	0		AAADRM
CO[C@H](C)C(=O)N[C@@H](CO)C(=O)[O-]	163775710	757005934	/nfs/dbraw/zinc/00/59/34/757005934.db2.gz	QRHIZZNYGHBHMR-UHNVWZDZSA-N	-1	0	191.183	-1.417	20	0		AAADRM
O=C([O-])C(=O)NCCn1ccnn1	163925721	757005996	/nfs/dbraw/zinc/00/59/96/757005996.db2.gz	IEYUZMCBOCQPEH-UHFFFAOYSA-N	-1	0	184.155	-1.521	20	0		AAADRM
C[C@@H](C(=O)[O-])C(=O)NCC(N)=O	165382611	757010540	/nfs/dbraw/zinc/01/05/40/757010540.db2.gz	XUFVKHMUEBZOFC-GSVOUGTGSA-N	-1	0	174.156	-1.691	20	0		AAADRM
C[C@H](C(=O)[O-])C(=O)NCC(N)=O	165382494	757012776	/nfs/dbraw/zinc/01/27/76/757012776.db2.gz	XUFVKHMUEBZOFC-VKHMYHEASA-N	-1	0	174.156	-1.691	20	0		AAADRM
O=C1C[C@@H](CNC(=O)C(=O)[O-])CN1	306841817	757079297	/nfs/dbraw/zinc/07/92/97/757079297.db2.gz	BQBBZVUUMOKENY-SCSAIBSYSA-N	-1	0	186.167	-1.677	20	0		AAADRM
O=C1C[C@H](CNC(=O)C(=O)[O-])CN1	306841814	757080342	/nfs/dbraw/zinc/08/03/42/757080342.db2.gz	BQBBZVUUMOKENY-BYPYZUCNSA-N	-1	0	186.167	-1.677	20	0		AAADRM
O=C([O-])C(=O)N[C@H](CO)C1CC1	308094022	757104788	/nfs/dbraw/zinc/10/47/88/757104788.db2.gz	WOGLZWLKUFCIQB-RXMQYKEDSA-N	-1	0	173.168	-1.042	20	0		AAADRM
C[C@@H](C(=O)[O-])C(=O)NC1=NCC(=O)N1	1326490007	957324143	/nfs/dbraw/zinc/32/41/43/957324143.db2.gz	CCXZXLKRUJCZGM-GSVOUGTGSA-N	-1	0	199.166	-1.691	20	0		AAADRM
C[C@H](C(=O)[O-])C(=O)NC1=NCC(=O)N1	1326490009	957324196	/nfs/dbraw/zinc/32/41/96/957324196.db2.gz	CCXZXLKRUJCZGM-VKHMYHEASA-N	-1	0	199.166	-1.691	20	0		AAADRM
C[C@@H](CO)NC(=O)CC(=O)[O-]	50917863	957498178	/nfs/dbraw/zinc/49/81/78/957498178.db2.gz	XLLOLFLNMXSGEL-BYPYZUCNSA-N	-1	0	161.157	-1.042	20	0		AAADRM
C[C@H](CO)NC(=O)CC(=O)[O-]	50917865	957498255	/nfs/dbraw/zinc/49/82/55/957498255.db2.gz	XLLOLFLNMXSGEL-SCSAIBSYSA-N	-1	0	161.157	-1.042	20	0		AAADRM
C[C@@H](O)CNC(=O)CC(=O)[O-]	50917860	957498499	/nfs/dbraw/zinc/49/84/99/957498499.db2.gz	HGNBNSVRUSPCLF-SCSAIBSYSA-N	-1	0	161.157	-1.042	20	0		AAADRM
CC(C)(NC(=O)CC(=O)[O-])C(N)=O	50918981	957499881	/nfs/dbraw/zinc/49/98/81/957499881.db2.gz	GKBZFFXTGUEVAF-UHFFFAOYSA-N	-1	0	188.183	-1.159	20	0		AAADRM
CNC(=O)[C@@H](C)NC(=O)CC(=O)[O-]	50919321	957500632	/nfs/dbraw/zinc/50/06/32/957500632.db2.gz	YWQPGKAARQVMNE-SCSAIBSYSA-N	-1	0	188.183	-1.288	20	0		AAADRM
CNC(=O)[C@H](C)NC(=O)CC(=O)[O-]	50919319	957500739	/nfs/dbraw/zinc/50/07/39/957500739.db2.gz	YWQPGKAARQVMNE-BYPYZUCNSA-N	-1	0	188.183	-1.288	20	0		AAADRM
CNC(=O)CCNC(=O)CC(=O)[O-]	50919305	957501142	/nfs/dbraw/zinc/50/11/42/957501142.db2.gz	KEXJISAVEHMQDE-UHFFFAOYSA-N	-1	0	188.183	-1.287	20	0		AAADRM
CNC(=O)[C@@H](OC)C(=O)[O-]	642870218	757287375	/nfs/dbraw/zinc/28/73/75/757287375.db2.gz	VTZWWVLRQXKDHI-GSVOUGTGSA-N	-1	0	147.130	-1.168	20	0		AAADRM
CNC(=O)[C@H](OC)C(=O)[O-]	642870230	757290083	/nfs/dbraw/zinc/29/00/83/757290083.db2.gz	VTZWWVLRQXKDHI-VKHMYHEASA-N	-1	0	147.130	-1.168	20	0		AAADRM
COC[C@](C)(NCC(N)=O)C(=O)[O-]	53174353	957517326	/nfs/dbraw/zinc/51/73/26/957517326.db2.gz	KBCHIPVZVAVDMW-ZETCQYMHSA-N	-1	0	190.199	-1.449	20	0		AAADRM
COC[C@@](C)(NCC(N)=O)C(=O)[O-]	53174352	957517555	/nfs/dbraw/zinc/51/75/55/957517555.db2.gz	KBCHIPVZVAVDMW-SSDOTTSWSA-N	-1	0	190.199	-1.449	20	0		AAADRM
O=C([O-])CCC(=O)NC1=NCC(=O)N1	1328389331	957675728	/nfs/dbraw/zinc/67/57/28/957675728.db2.gz	YPABQZXDHLIPEZ-UHFFFAOYSA-N	-1	0	199.166	-1.547	20	0		AAADRM
NC(=O)CC(=O)NCCC(=O)[O-]	308093443	572679167	/nfs/dbraw/zinc/67/91/67/572679167.db2.gz	VVYWKSYUHISLTH-UHFFFAOYSA-N	-1	0	174.156	-1.547	20	0		AAADRM
O=C([O-])c1ncn(CCO)n1	82188019	957782281	/nfs/dbraw/zinc/78/22/81/957782281.db2.gz	VYSYGIVEWCZVAV-UHFFFAOYSA-N	-1	0	157.129	-1.031	20	0		AAADRM
COC1CN(C(=O)c2n[nH]c(=O)[n-]2)C1	1116096374	757593042	/nfs/dbraw/zinc/59/30/42/757593042.db2.gz	LQQVWODHMBSBFV-UHFFFAOYSA-N	-1	0	198.182	-1.019	20	0		AAADRM
CCN(CC(N)=O)Cc1n[nH]c(=O)[n-]1	1116738556	757614356	/nfs/dbraw/zinc/61/43/56/757614356.db2.gz	IEMREBGPFBHELI-UHFFFAOYSA-N	-1	0	199.214	-1.183	20	0		AAADRM
Cn1nncc1CNC(=O)CC(=O)[O-]	83957511	957845347	/nfs/dbraw/zinc/84/53/47/957845347.db2.gz	JUELYJVYPREZSX-UHFFFAOYSA-N	-1	0	198.182	-1.094	20	0		AAADRM
O=C(NC[C@H](O)C(=O)[O-])C1CC1	85225664	957882150	/nfs/dbraw/zinc/88/21/50/957882150.db2.gz	BEXIGACFPPCSGT-YFKPBYRVSA-N	-1	0	173.168	-1.042	20	0		AAADRM
COCC(=O)NC[C@H](O)C(=O)[O-]	85225411	957882846	/nfs/dbraw/zinc/88/28/46/957882846.db2.gz	PFPLWRCDRLDGOG-BYPYZUCNSA-N	-1	0	177.156	-1.806	20	0		AAADRM
CCOCC(=O)NC[C@H](O)C(=O)[O-]	85225531	957883066	/nfs/dbraw/zinc/88/30/66/957883066.db2.gz	UQMPOSFHOLNHDF-YFKPBYRVSA-N	-1	0	191.183	-1.415	20	0		AAADRM
O=C(NC[C@H](O)C(=O)[O-])c1cn[nH]c1	85226406	957884683	/nfs/dbraw/zinc/88/46/83/957884683.db2.gz	CQHXEWRFIKUXFV-YFKPBYRVSA-N	-1	0	199.166	-1.415	20	0		AAADRM
CO[N-]C(=O)C[NH2+][C@H](C)C(=O)[O-]	1594042325	957885433	/nfs/dbraw/zinc/88/54/33/957885433.db2.gz	KJZZPEREVKILHU-SCSAIBSYSA-N	-1	0	176.172	-1.273	20	0		AAADRM
CO[N-]C(=O)C[NH2+][C@@H](C)C(=O)[O-]	1594042324	957886096	/nfs/dbraw/zinc/88/60/96/957886096.db2.gz	KJZZPEREVKILHU-BYPYZUCNSA-N	-1	0	176.172	-1.273	20	0		AAADRM
CO[C@@H]1COC[C@H]1NC(=O)C(=O)[O-]	1594044601	957912360	/nfs/dbraw/zinc/91/23/60/957912360.db2.gz	VVGMXOPPYKYMFK-RFZPGFLSSA-N	-1	0	189.167	-1.399	20	0		AAADRM
Cn1[nH]cnc1=NCc1n[nH]c(=O)[n-]1	1118529168	757694999	/nfs/dbraw/zinc/69/49/99/757694999.db2.gz	KDFKWKCMMBSUPY-UHFFFAOYSA-N	-1	0	195.186	-1.327	20	0		AAADRM
NC(=O)CO[N-]C(=O)[C@H](O)C1CC1	1118752862	757710848	/nfs/dbraw/zinc/71/08/48/757710848.db2.gz	QXGFZDYULODGQY-ZCFIWIBFSA-N	-1	0	188.183	-1.710	20	0		AAADRM
NC(=O)CO[N-]C(=O)[C@@H](O)C1CC1	1118752861	757713305	/nfs/dbraw/zinc/71/33/05/757713305.db2.gz	QXGFZDYULODGQY-LURJTMIESA-N	-1	0	188.183	-1.710	20	0		AAADRM
C[C@H](O)C(=O)Nn1c(=O)[n-][nH]c1=O	1118769455	757715996	/nfs/dbraw/zinc/71/59/96/757715996.db2.gz	UZSIJIIGCOMQKF-REOHCLBHSA-N	-1	0	188.143	-1.860	20	0		AAADRM
O=C([O-])CCNC(=O)Cn1ncnn1	1574877911	957956502	/nfs/dbraw/zinc/95/65/02/957956502.db2.gz	VPHDYZZIYQYELN-UHFFFAOYSA-N	-1	0	199.170	-1.736	20	0		AAADRM
O=C([O-])CNC(=O)c1cn[nH]c(=O)c1	1574893246	957959009	/nfs/dbraw/zinc/95/90/09/957959009.db2.gz	VAUISHZVPFPRBE-UHFFFAOYSA-N	-1	0	197.150	-1.003	20	0		AAADRM
O=C([O-])CNC(=O)Cc1nc[nH]n1	1574896164	957959462	/nfs/dbraw/zinc/95/94/62/957959462.db2.gz	LCPIJVUWJVBKLS-UHFFFAOYSA-N	-1	0	184.155	-1.452	20	0		AAADRM
COCCCO[N-]C(=O)C(N)=O	1119045122	757728955	/nfs/dbraw/zinc/72/89/55/757728955.db2.gz	UOZILYVQPYFQBU-UHFFFAOYSA-N	-1	0	176.172	-1.444	20	0		AAADRM
CCCO[N-]C(=O)C(N)=O	1119047640	757729624	/nfs/dbraw/zinc/72/96/24/757729624.db2.gz	LMQOTDVLUZTIOS-UHFFFAOYSA-N	-1	0	146.146	-1.071	20	0		AAADRM
CCS(=O)(=O)[N-]c1nnn(C)n1	1119002336	757735080	/nfs/dbraw/zinc/73/50/80/757735080.db2.gz	MGQCHARBVMPPMK-UHFFFAOYSA-N	-1	0	191.216	-1.028	20	0		AAADRM
COCC(=O)NCC(=O)[N-]OC	1119902354	757804584	/nfs/dbraw/zinc/80/45/84/757804584.db2.gz	PVUALUHBRLETRZ-UHFFFAOYSA-N	-1	0	176.172	-1.573	20	0		AAADRM
CO[N-]C(=O)CNC(=O)CO	1120079121	757806982	/nfs/dbraw/zinc/80/69/82/757806982.db2.gz	MQQIHIQUHXIFNQ-UHFFFAOYSA-N	-1	0	162.145	-2.228	20	0		AAADRM
CCn1[nH]cnc1=NCC(=O)[N-]OC	1120963463	757823141	/nfs/dbraw/zinc/82/31/41/757823141.db2.gz	QHCXGLRPXMXPLJ-UHFFFAOYSA-N	-1	0	199.214	-1.191	20	0		AAADRM
O=C([O-])[C@H](CO)NC(=O)[C@@H]1C[C@H]1F	1123285505	757847871	/nfs/dbraw/zinc/84/78/71/757847871.db2.gz	NMLPHDOFGBBSRN-WDCZJNDASA-N	-1	0	191.158	-1.094	20	0		AAADRM
O=C([O-])[C@H](CO)NC(=O)[C@@H]1C[C@@H]1F	1123285507	757848137	/nfs/dbraw/zinc/84/81/37/757848137.db2.gz	NMLPHDOFGBBSRN-WISUUJSJSA-N	-1	0	191.158	-1.094	20	0		AAADRM
C[C@@H](O)C(=O)N1CC(C(=O)[O-])C1	1123290818	757848155	/nfs/dbraw/zinc/84/81/55/757848155.db2.gz	YIUQGKGDJVFBSS-SCSAIBSYSA-N	-1	0	173.168	-1.090	20	0		AAADRM
O=C([O-])[C@H](CO)NC(=O)[C@H]1C[C@H]1F	1123285500	757848730	/nfs/dbraw/zinc/84/87/30/757848730.db2.gz	NMLPHDOFGBBSRN-LMVFSUKVSA-N	-1	0	191.158	-1.094	20	0		AAADRM
O=C([O-])[C@H](CO)NC(=O)[C@H]1C[C@@H]1F	1123285509	757849386	/nfs/dbraw/zinc/84/93/86/757849386.db2.gz	NMLPHDOFGBBSRN-YUPRTTJUSA-N	-1	0	191.158	-1.094	20	0		AAADRM
CCO[N-]C(=O)Cn1ncnn1	1123487380	757850727	/nfs/dbraw/zinc/85/07/27/757850727.db2.gz	QPZIHVUWBPIKIS-UHFFFAOYSA-N	-1	0	171.160	-1.259	20	0		AAADRM
O=C([O-])C(=O)N1CC(CO)C1	1143413182	758080280	/nfs/dbraw/zinc/08/02/80/758080280.db2.gz	LTVFQGSEVORQHY-UHFFFAOYSA-N	-1	0	159.141	-1.478	20	0		AAADRM
O=C([O-])C(=O)NC[C@H]1C[C@@H](O)C1	1143422820	758081083	/nfs/dbraw/zinc/08/10/83/758081083.db2.gz	POKGXBHEAUQPIT-SYDPRGILSA-N	-1	0	173.168	-1.042	20	0		AAADRM
NC(=O)C1(NC(=O)C(=O)[O-])CC1	1143420473	758083435	/nfs/dbraw/zinc/08/34/35/758083435.db2.gz	JHDAFCIFVSJSOP-UHFFFAOYSA-N	-1	0	172.140	-1.795	20	0		AAADRM
O=C(NCc1nnn[n-]1)[C@H]1C[C@@H](O)C1	1143974304	758103850	/nfs/dbraw/zinc/10/38/50/758103850.db2.gz	ILXHILTYWFDIBO-SYDPRGILSA-N	-1	0	197.198	-1.413	20	0		AAADRM
CN1CCN(CC(=O)[O-])[C@H](CO)C1	107133347	958370962	/nfs/dbraw/zinc/37/09/62/958370962.db2.gz	ZFUPUWSZEODRLD-ZETCQYMHSA-N	-1	0	188.227	-1.321	20	0		AAADRM
O=C([O-])[C@@H]1C[C@@H](O)CN1C(=O)CO	117724102	958463318	/nfs/dbraw/zinc/46/33/18/958463318.db2.gz	YHRXGXTUTYAFCN-UHNVWZDZSA-N	-1	0	189.167	-1.975	20	0		AAADRM
CCN(CC(=O)[O-])S(=O)(=O)NC	126340493	958587508	/nfs/dbraw/zinc/58/75/08/958587508.db2.gz	HQMPQRSUUKZACK-UHFFFAOYSA-N	-1	0	196.228	-1.143	20	0		AAADRM
O=C([O-])CSCC(=O)NCCO	126076746	573323847	/nfs/dbraw/zinc/32/38/47/573323847.db2.gz	GIDVIJLYOBTMHH-UHFFFAOYSA-N	-1	0	193.224	-1.087	20	0		AAADRM
C[C@H](C(=O)[O-])C(=O)N(C)c1nn[nH]n1	1588562575	959108979	/nfs/dbraw/zinc/10/89/79/959108979.db2.gz	KTGNIQGBDNYRKK-VKHMYHEASA-N	-1	0	199.170	-1.117	20	0		AAADRM
C[C@@H](C(=O)[O-])C(=O)N(C)c1nn[nH]n1	1588562564	959109625	/nfs/dbraw/zinc/10/96/25/959109625.db2.gz	KTGNIQGBDNYRKK-GSVOUGTGSA-N	-1	0	199.170	-1.117	20	0		AAADRM
C[C@H](C(=O)[O-])C(=O)N1CC=C(N)N1	1588564062	959118235	/nfs/dbraw/zinc/11/82/35/959118235.db2.gz	ATPBEWQHHAWOJF-BYPYZUCNSA-N	-1	0	185.183	-1.146	20	0		AAADRM
C[C@@H](C(=O)[O-])C(=O)N1CC=C(N)N1	1588564064	959118611	/nfs/dbraw/zinc/11/86/11/959118611.db2.gz	ATPBEWQHHAWOJF-SCSAIBSYSA-N	-1	0	185.183	-1.146	20	0		AAADRM
CNS(=O)(=O)N[C@@H](CO)C(=O)[O-]	160288902	959142147	/nfs/dbraw/zinc/14/21/47/959142147.db2.gz	YMNAYNNFCKXDAU-VKHMYHEASA-N	-1	0	198.200	-2.514	20	0		AAADRM
CNS(=O)(=O)N[C@H](C)CC(=O)[O-]	160298546	959142514	/nfs/dbraw/zinc/14/25/14/959142514.db2.gz	OSRXSRGISONYED-SCSAIBSYSA-N	-1	0	196.228	-1.097	20	0		AAADRM
CNS(=O)(=O)N[C@H](CO)C(=O)[O-]	160289033	959143587	/nfs/dbraw/zinc/14/35/87/959143587.db2.gz	YMNAYNNFCKXDAU-GSVOUGTGSA-N	-1	0	198.200	-2.514	20	0		AAADRM
CNS(=O)(=O)NC1(C(=O)[O-])CC1	160376307	959144844	/nfs/dbraw/zinc/14/48/44/959144844.db2.gz	UZMDBEGAWOINMK-UHFFFAOYSA-N	-1	0	194.212	-1.343	20	0		AAADRM
C[C@@H](NC(=O)C(N)=O)C(=O)[O-]	1594199831	959237998	/nfs/dbraw/zinc/23/79/98/959237998.db2.gz	RTTQSQIOEPQKTK-UWTATZPHSA-N	-1	0	160.129	-1.939	20	0		AAADRM
C[C@@H](NC(=O)C1(O)COC1)C(=O)[O-]	1594199971	959242046	/nfs/dbraw/zinc/24/20/46/959242046.db2.gz	JFKUAADRWCSUNJ-SCSAIBSYSA-N	-1	0	189.167	-1.663	20	0		AAADRM
NC(=O)CN1C[C@H](O)C[C@H]1C(=O)[O-]	163727903	959245504	/nfs/dbraw/zinc/24/55/04/959245504.db2.gz	MWONVEPZCVKSOR-UHNVWZDZSA-N	-1	0	188.183	-2.009	20	0		AAADRM
NC(=O)CN1C[C@@H](O)C[C@H]1C(=O)[O-]	163727781	959246577	/nfs/dbraw/zinc/24/65/77/959246577.db2.gz	MWONVEPZCVKSOR-WHFBIAKZSA-N	-1	0	188.183	-2.009	20	0		AAADRM
CO[C@@H](C)C(=O)N[C@H](CO)C(=O)[O-]	163775829	959247578	/nfs/dbraw/zinc/24/75/78/959247578.db2.gz	QRHIZZNYGHBHMR-CRCLSJGQSA-N	-1	0	191.183	-1.417	20	0		AAADRM
CO[C@H](C)C(=O)N[C@H](CO)C(=O)[O-]	163775951	959248537	/nfs/dbraw/zinc/24/85/37/959248537.db2.gz	QRHIZZNYGHBHMR-RFZPGFLSSA-N	-1	0	191.183	-1.417	20	0		AAADRM
C[C@@H](NC(=O)Cn1ncnn1)C(=O)[O-]	1594202549	959257542	/nfs/dbraw/zinc/25/75/42/959257542.db2.gz	KNAIMTYGTMLXPO-SCSAIBSYSA-N	-1	0	199.170	-1.738	20	0		AAADRM
Cc1nnc(CC(=O)NCC(=O)[O-])[nH]1	1594441348	959277110	/nfs/dbraw/zinc/27/71/10/959277110.db2.gz	FPWYJWKNOPCSQZ-UHFFFAOYSA-N	-1	0	198.182	-1.144	20	0		AAADRM
C[C@@H](O)C(=O)NC[C@](C)(O)C(=O)[O-]	1594208871	959282430	/nfs/dbraw/zinc/28/24/30/959282430.db2.gz	XGFHWPVSTCHBRT-FBCQKBJTSA-N	-1	0	191.183	-1.681	20	0		AAADRM
C[C@@H](O)C(=O)NC[C@@](C)(O)C(=O)[O-]	1594208869	959282928	/nfs/dbraw/zinc/28/29/28/959282928.db2.gz	XGFHWPVSTCHBRT-CLZZGJSISA-N	-1	0	191.183	-1.681	20	0		AAADRM
C[C@@H](C(=O)[O-])C(=O)Nc1nnn(C)n1	1588584587	959292163	/nfs/dbraw/zinc/29/21/63/959292163.db2.gz	FLGWCELOORTGLE-GSVOUGTGSA-N	-1	0	199.170	-1.131	20	0		AAADRM
C[C@H](C(=O)[O-])C(=O)Nc1nnn(C)n1	1588584588	959292427	/nfs/dbraw/zinc/29/24/27/959292427.db2.gz	FLGWCELOORTGLE-VKHMYHEASA-N	-1	0	199.170	-1.131	20	0		AAADRM
CC(=O)NCc1cn(CC(=O)[O-])nn1	167216131	959339968	/nfs/dbraw/zinc/33/99/68/959339968.db2.gz	WWEZFESPECEQMF-UHFFFAOYSA-N	-1	0	198.182	-1.001	20	0		AAADRM
NS(=O)(=O)NCC1(C(=O)[O-])CC1	167458335	959346314	/nfs/dbraw/zinc/34/63/14/959346314.db2.gz	KBMIOWUKNQFBKQ-UHFFFAOYSA-N	-1	0	194.212	-1.356	20	0		AAADRM
O=C([O-])[C@H]1C[C@@H](O)CN1C(=O)CO	167946392	959367592	/nfs/dbraw/zinc/36/75/92/959367592.db2.gz	YHRXGXTUTYAFCN-RFZPGFLSSA-N	-1	0	189.167	-1.975	20	0		AAADRM
C[C@H](NC(=O)Cn1ncnn1)C(=O)[O-]	1594236035	959510861	/nfs/dbraw/zinc/51/08/61/959510861.db2.gz	KNAIMTYGTMLXPO-BYPYZUCNSA-N	-1	0	199.170	-1.738	20	0		AAADRM
C[C@H](O)C(=O)NC[C@@](C)(O)C(=O)[O-]	1594241845	959537517	/nfs/dbraw/zinc/53/75/17/959537517.db2.gz	XGFHWPVSTCHBRT-MHTLYPKNSA-N	-1	0	191.183	-1.681	20	0		AAADRM
C[C@H](O)C(=O)NC[C@](C)(O)C(=O)[O-]	1594241844	959537731	/nfs/dbraw/zinc/53/77/31/959537731.db2.gz	XGFHWPVSTCHBRT-FFWSUHOLSA-N	-1	0	191.183	-1.681	20	0		AAADRM
Cc1ncn(CC(=O)NCC(=O)[O-])n1	1594475394	959591554	/nfs/dbraw/zinc/59/15/54/959591554.db2.gz	OCKPFOSDSDIECA-UHFFFAOYSA-N	-1	0	198.182	-1.213	20	0		AAADRM
C[C@H](NC(=O)CCC(=O)[O-])C(N)=O	35794244	572036438	/nfs/dbraw/zinc/03/64/38/572036438.db2.gz	AYBNMFQSDFLUGZ-BYPYZUCNSA-N	-1	0	188.183	-1.159	20	0		AAADRM
CN(CC(=O)[O-])Cc1nnnn1C	308393513	573493598	/nfs/dbraw/zinc/49/35/98/573493598.db2.gz	CELLMGSFICGBEE-UHFFFAOYSA-N	-1	0	185.187	-1.274	20	0		AAADRM
O=C(Cn1cncn1)[N-]OCCO	308399861	573507213	/nfs/dbraw/zinc/50/72/13/573507213.db2.gz	HOADOYDUMWKDRW-UHFFFAOYSA-N	-1	0	186.171	-1.682	20	0		AAADRM
C[C@H](O)C(=O)N[C@H](CO)C(=O)[O-]	218369097	959785003	/nfs/dbraw/zinc/78/50/03/959785003.db2.gz	RCZXERBGUFBLEP-IUYQGCFVSA-N	-1	0	177.156	-2.071	20	0		AAADRM
C[C@@H](O)C(=O)N[C@H](CO)C(=O)[O-]	218369139	959785167	/nfs/dbraw/zinc/78/51/67/959785167.db2.gz	RCZXERBGUFBLEP-QWWZWVQMSA-N	-1	0	177.156	-2.071	20	0		AAADRM
C[C@H](O)C(=O)N[C@@H](CO)C(=O)[O-]	218368955	959785550	/nfs/dbraw/zinc/78/55/50/959785550.db2.gz	RCZXERBGUFBLEP-IMJSIDKUSA-N	-1	0	177.156	-2.071	20	0		AAADRM
C[C@@H](O)C(=O)N[C@@H](CO)C(=O)[O-]	218369035	959785647	/nfs/dbraw/zinc/78/56/47/959785647.db2.gz	RCZXERBGUFBLEP-DMTCNVIQSA-N	-1	0	177.156	-2.071	20	0		AAADRM
NC(=O)CCC(=O)NCCC(=O)[O-]	224250959	959847537	/nfs/dbraw/zinc/84/75/37/959847537.db2.gz	GMOKZVBVKGUVQF-UHFFFAOYSA-N	-1	0	188.183	-1.157	20	0		AAADRM
COC(=O)CC(=O)NCC(=O)[O-]	225802207	959863863	/nfs/dbraw/zinc/86/38/63/959863863.db2.gz	RXISCXYWWNMAAE-UHFFFAOYSA-N	-1	0	175.140	-1.250	20	0		AAADRM
C[C@H](O)C[N@@H+]1C[C@H](O)C[C@H]1C(=O)[O-]	225951226	959867824	/nfs/dbraw/zinc/86/78/24/959867824.db2.gz	LBKIVCALMCSNIM-XVMARJQXSA-N	-1	0	189.211	-1.113	20	0		AAADRM
C[C@@H](O)C[N@@H+]1C[C@H](O)C[C@H]1C(=O)[O-]	225951238	959868006	/nfs/dbraw/zinc/86/80/06/959868006.db2.gz	LBKIVCALMCSNIM-QYNIQEEDSA-N	-1	0	189.211	-1.113	20	0		AAADRM
Cn1cnc(CNC(=O)CC(=O)[O-])n1	226000247	959869353	/nfs/dbraw/zinc/86/93/53/959869353.db2.gz	JVIYSQJTYZFZRC-UHFFFAOYSA-N	-1	0	198.182	-1.094	20	0		AAADRM
O=C([O-])COCC(=O)N1CC(O)C1	227234453	959934936	/nfs/dbraw/zinc/93/49/36/959934936.db2.gz	JLDZGEDFPJPLJY-UHFFFAOYSA-N	-1	0	189.167	-1.709	20	0		AAADRM
CCO[N-]C(=O)CS(=O)(=O)NC	308150344	572844690	/nfs/dbraw/zinc/84/46/90/572844690.db2.gz	MLFIMRFNZFAITG-UHFFFAOYSA-N	-1	0	196.228	-1.397	20	0		AAADRM
O=C([O-])c1ncn(C[C@@H](O)CO)n1	308227832	573028112	/nfs/dbraw/zinc/02/81/12/573028112.db2.gz	RNGXUUXUSLKNBQ-SCSAIBSYSA-N	-1	0	187.155	-1.671	20	0		AAADRM
CC(C)[C@@H](O)C(=O)[N-]OCC(N)=O	308260104	573088346	/nfs/dbraw/zinc/08/83/46/573088346.db2.gz	MYDCLXIYLCFXNP-ZCFIWIBFSA-N	-1	0	190.199	-1.464	20	0		AAADRM
O=C(c1n[nH]c(=O)[n-]1)N1CCOCC1	74721422	573381251	/nfs/dbraw/zinc/38/12/51/573381251.db2.gz	JFHVUEADEAOAIR-UHFFFAOYSA-N	-1	0	198.182	-1.017	20	0		AAADRM
COCCNC(=O)c1n[nH]c(=O)[n-]1	74721418	573380912	/nfs/dbraw/zinc/38/09/12/573380912.db2.gz	GMVPGKZQZOSYAL-UHFFFAOYSA-N	-1	0	186.171	-1.526	20	0		AAADRM
O=C(Cn1cnnn1)[N-]OCCO	308397955	573503331	/nfs/dbraw/zinc/50/33/31/573503331.db2.gz	GJZGAEZXMDGKLC-UHFFFAOYSA-N	-1	0	187.159	-2.287	20	0		AAADRM
CCn1cnnc1CNC(=O)C(=O)[O-]	231448504	573575568	/nfs/dbraw/zinc/57/55/68/573575568.db2.gz	BRWORUAKGNPASM-UHFFFAOYSA-N	-1	0	198.182	-1.001	20	0		AAADRM
CC(C)(CNC(=O)C(=O)[O-])C(N)=O	231448746	573575019	/nfs/dbraw/zinc/57/50/19/573575019.db2.gz	GLMNPLNXRPUTBM-UHFFFAOYSA-N	-1	0	188.183	-1.301	20	0		AAADRM
CN1CC[C@H](NC(=O)C(=O)[O-])C1=O	231457552	573640207	/nfs/dbraw/zinc/64/02/07/573640207.db2.gz	ACSXPVOIGCALSC-BYPYZUCNSA-N	-1	0	186.167	-1.582	20	0		AAADRM
O=C([O-])C1(C(=O)NCCO)CC1	394385469	573687403	/nfs/dbraw/zinc/68/74/03/573687403.db2.gz	VRPSLYXHTRNIPM-UHFFFAOYSA-N	-1	0	173.168	-1.040	20	0		AAADRM
NC(=O)CN1CCOC[C@@H]1C(=O)[O-]	83876503	573690555	/nfs/dbraw/zinc/69/05/55/573690555.db2.gz	VAXHNUVNUKJBOH-RXMQYKEDSA-N	-1	0	188.183	-1.743	20	0		AAADRM
O=C1NC[C@@H](CNC(=O)C(=O)[O-])O1	83945887	573711078	/nfs/dbraw/zinc/71/10/78/573711078.db2.gz	UBWBGEFYFMKBGX-GSVOUGTGSA-N	-1	0	188.139	-1.704	20	0		AAADRM
CNC(=O)NCC(=O)NCC(=O)[O-]	40530308	573767418	/nfs/dbraw/zinc/76/74/18/573767418.db2.gz	CNCWVMSVSDQPGP-UHFFFAOYSA-N	-1	0	189.171	-1.884	20	0		AAADRM
C[C@](CO)(NS(C)(=O)=O)C(=O)[O-]	313589912	573802548	/nfs/dbraw/zinc/80/25/48/573802548.db2.gz	VPGIBBNAHLPDNM-RXMQYKEDSA-N	-1	0	197.212	-1.629	20	0		AAADRM
C[C@H](CO)NC(=O)COCC(=O)[O-]	41044757	573811676	/nfs/dbraw/zinc/81/16/76/573811676.db2.gz	KGKRTSVKVVYUMU-RXMQYKEDSA-N	-1	0	191.183	-1.415	20	0		AAADRM
C[C@@H](NC(=O)CC(=O)[O-])C(N)=O	50913869	573874520	/nfs/dbraw/zinc/87/45/20/573874520.db2.gz	BNSRXTVJAVTKGO-GSVOUGTGSA-N	-1	0	174.156	-1.549	20	0		AAADRM
NC(=O)CCNC(=O)CC(=O)[O-]	50913873	573874980	/nfs/dbraw/zinc/87/49/80/573874980.db2.gz	NIZSXNODOIGEIS-UHFFFAOYSA-N	-1	0	174.156	-1.547	20	0		AAADRM
C[C@H](NC(=O)CC(=O)[O-])C(N)=O	50913868	573875546	/nfs/dbraw/zinc/87/55/46/573875546.db2.gz	BNSRXTVJAVTKGO-VKHMYHEASA-N	-1	0	174.156	-1.549	20	0		AAADRM
CCNC(=O)CNC(=O)CC(=O)[O-]	50913876	573877403	/nfs/dbraw/zinc/87/74/03/573877403.db2.gz	FQXWQIUMUPICCC-UHFFFAOYSA-N	-1	0	188.183	-1.287	20	0		AAADRM
CN(CC(N)=O)C(=O)CC(=O)[O-]	50916395	573889669	/nfs/dbraw/zinc/88/96/69/573889669.db2.gz	CXLVRPVXTKMIHS-UHFFFAOYSA-N	-1	0	174.156	-1.595	20	0		AAADRM
CCC(=O)NC[C@H](O)C(=O)[O-]	85226287	574014773	/nfs/dbraw/zinc/01/47/73/574014773.db2.gz	IEABPYAXCVQFJG-BYPYZUCNSA-N	-1	0	161.157	-1.042	20	0		AAADRM
CC(=O)NC[C@H](O)C(=O)[O-]	85225398	574014935	/nfs/dbraw/zinc/01/49/35/574014935.db2.gz	DEJGHSUMDLLZSS-BYPYZUCNSA-N	-1	0	147.130	-1.432	20	0		AAADRM
COC(=O)NC[C@H](O)C(=O)[O-]	85226613	574016519	/nfs/dbraw/zinc/01/65/19/574016519.db2.gz	MOJPWUJPMYEWAT-VKHMYHEASA-N	-1	0	163.129	-1.212	20	0		AAADRM
COC(=O)NC[C@@H](O)C(=O)[O-]	85226615	574016766	/nfs/dbraw/zinc/01/67/66/574016766.db2.gz	MOJPWUJPMYEWAT-GSVOUGTGSA-N	-1	0	163.129	-1.212	20	0		AAADRM
C[C@@](O)(CNS(C)(=O)=O)C(=O)[O-]	85231669	574019965	/nfs/dbraw/zinc/01/99/65/574019965.db2.gz	SXAZHMZLNXQERX-RXMQYKEDSA-N	-1	0	197.212	-1.629	20	0		AAADRM
NC(=O)CN1C[C@@H](O)C[C@@H]1C(=O)[O-]	228613049	960030935	/nfs/dbraw/zinc/03/09/35/960030935.db2.gz	MWONVEPZCVKSOR-CRCLSJGQSA-N	-1	0	188.183	-2.009	20	0		AAADRM
NC(=O)CN1C[C@H](O)C[C@@H]1C(=O)[O-]	228613057	960031774	/nfs/dbraw/zinc/03/17/74/960031774.db2.gz	MWONVEPZCVKSOR-RFZPGFLSSA-N	-1	0	188.183	-2.009	20	0		AAADRM
C[S@](=O)CCNC(=O)CC(=O)[O-]	229276521	960071954	/nfs/dbraw/zinc/07/19/54/960071954.db2.gz	HWUVXHKZKUVCRX-LBPRGKRZSA-N	-1	0	193.224	-1.044	20	0		AAADRM
C[S@@](=O)CCNC(=O)CC(=O)[O-]	229276512	960072039	/nfs/dbraw/zinc/07/20/39/960072039.db2.gz	HWUVXHKZKUVCRX-GFCCVEGCSA-N	-1	0	193.224	-1.044	20	0		AAADRM
CNC(=O)Cn1cc(CC(=O)[O-])nn1	231078768	960192785	/nfs/dbraw/zinc/19/27/85/960192785.db2.gz	WZJFGLQSCMTGFF-UHFFFAOYSA-N	-1	0	198.182	-1.349	20	0		AAADRM
CCN(CC(N)=O)C(=O)CC(=O)[O-]	231828223	960207500	/nfs/dbraw/zinc/20/75/00/960207500.db2.gz	CNHWUUFNPOONPV-UHFFFAOYSA-N	-1	0	188.183	-1.205	20	0		AAADRM
CN(CC(=O)[O-])C(=O)c1cnnn1C	1261481193	960732660	/nfs/dbraw/zinc/73/26/60/960732660.db2.gz	PLFRSUMZKJSNHL-UHFFFAOYSA-N	-1	0	198.182	-1.028	20	0		AAADRM
COC[C@H](NC(=O)CO)C(=O)[O-]	1262179575	960824940	/nfs/dbraw/zinc/82/49/40/960824940.db2.gz	UGXFRZZCTMUZKL-BYPYZUCNSA-N	-1	0	177.156	-1.806	20	0		AAADRM
CC(C)(O)[C@@H](O)C(=O)NCC(=O)[O-]	1588795826	961391693	/nfs/dbraw/zinc/39/16/93/961391693.db2.gz	LBKXVDPBZCFTAS-YFKPBYRVSA-N	-1	0	191.183	-1.681	20	0		AAADRM
CC(C)(O)[C@H](O)C(=O)NCC(=O)[O-]	1588795825	961391863	/nfs/dbraw/zinc/39/18/63/961391863.db2.gz	LBKXVDPBZCFTAS-RXMQYKEDSA-N	-1	0	191.183	-1.681	20	0		AAADRM
O=C([O-])CNC(=O)[C@]1(O)CCOC1	1332105691	961462001	/nfs/dbraw/zinc/46/20/01/961462001.db2.gz	YWQXWOACGSXDDK-ZETCQYMHSA-N	-1	0	189.167	-1.661	20	0		AAADRM
O=C([O-])CNC(=O)[C@@]1(O)CCOC1	1332105685	961462551	/nfs/dbraw/zinc/46/25/51/961462551.db2.gz	YWQXWOACGSXDDK-SSDOTTSWSA-N	-1	0	189.167	-1.661	20	0		AAADRM
O=C(CO)N[C@]1(C(=O)[O-])CCOC1	1332613891	961603433	/nfs/dbraw/zinc/60/34/33/961603433.db2.gz	PJUAESVGVFEARP-SSDOTTSWSA-N	-1	0	189.167	-1.661	20	0		AAADRM
O=C(CO)N[C@@]1(C(=O)[O-])CCOC1	1332613892	961604064	/nfs/dbraw/zinc/60/40/64/961604064.db2.gz	PJUAESVGVFEARP-ZETCQYMHSA-N	-1	0	189.167	-1.661	20	0		AAADRM
COC[C@@H](NC(=O)CO)C(=O)[O-]	1332614145	961604616	/nfs/dbraw/zinc/60/46/16/961604616.db2.gz	UGXFRZZCTMUZKL-SCSAIBSYSA-N	-1	0	177.156	-1.806	20	0		AAADRM
C[C@H](CNC(=O)CC(N)=O)C(=O)[O-]	1332929261	961639486	/nfs/dbraw/zinc/63/94/86/961639486.db2.gz	UQTKXKFHROJSQA-SCSAIBSYSA-N	-1	0	188.183	-1.301	20	0		AAADRM
C[C@@H](CNC(=O)CC(N)=O)C(=O)[O-]	1332929255	961639898	/nfs/dbraw/zinc/63/98/98/961639898.db2.gz	UQTKXKFHROJSQA-BYPYZUCNSA-N	-1	0	188.183	-1.301	20	0		AAADRM
CN(CC(=O)[O-])C(=O)c1ncn(C)n1	1334156345	961760894	/nfs/dbraw/zinc/76/08/94/961760894.db2.gz	MTTPVKWSHKEVLT-UHFFFAOYSA-N	-1	0	198.182	-1.028	20	0		AAADRM
NC(=O)c1nnn(CC(=O)[O-])n1	1574502549	961764876	/nfs/dbraw/zinc/76/48/76/961764876.db2.gz	AVNAKARUPBAXPQ-UHFFFAOYSA-N	-1	0	171.116	-2.143	20	0		AAADRM
C[C@@H](C(=O)NCc1nnn[n-]1)[NH+](C)C	1180864665	761486973	/nfs/dbraw/zinc/48/69/73/761486973.db2.gz	ABHJPCMABHQLDS-YFKPBYRVSA-N	-1	0	198.230	-1.234	20	0		AAADRM
CC[C@H](CO)C(=O)NCc1nnn[n-]1	1183170913	761548371	/nfs/dbraw/zinc/54/83/71/761548371.db2.gz	WTIIITMRFGAOAI-RXMQYKEDSA-N	-1	0	199.214	-1.166	20	0		AAADRM
CC[C@@H](CO)C(=O)NCc1nnn[n-]1	1183170914	761549932	/nfs/dbraw/zinc/54/99/32/761549932.db2.gz	WTIIITMRFGAOAI-YFKPBYRVSA-N	-1	0	199.214	-1.166	20	0		AAADRM
O=C(NCc1nnn[n-]1)c1ncc[nH]1	1187741660	761579909	/nfs/dbraw/zinc/57/99/09/761579909.db2.gz	YHXCBFLIYDSASX-UHFFFAOYSA-N	-1	0	193.170	-1.147	20	0		AAADRM
CN(CC(=O)[O-])C(=O)Cc1nnc[nH]1	1339103226	962000651	/nfs/dbraw/zinc/00/06/51/962000651.db2.gz	ZUGKCPZPQJVGHU-UHFFFAOYSA-N	-1	0	198.182	-1.110	20	0		AAADRM
Cn1[n-]c(C(=O)NCCO)cc1=O	1194189979	761657893	/nfs/dbraw/zinc/65/78/93/761657893.db2.gz	NKXAGSCOYWQCCO-UHFFFAOYSA-N	-1	0	185.183	-1.152	20	0		AAADRM
Cn1[n-]c(C(=O)NCC(N)=O)cc1=O	1194189855	761658255	/nfs/dbraw/zinc/65/82/55/761658255.db2.gz	JIIMUXWUIWFKRK-UHFFFAOYSA-N	-1	0	198.182	-1.659	20	0		AAADRM
C[C@H](O)C(=O)N1CC(C(=O)[O-])C1	1347599914	962415583	/nfs/dbraw/zinc/41/55/83/962415583.db2.gz	YIUQGKGDJVFBSS-BYPYZUCNSA-N	-1	0	173.168	-1.090	20	0		AAADRM
CC(C)[C@H](NC(=O)C(N)=O)C(=O)[O-]	1588954673	962585962	/nfs/dbraw/zinc/58/59/62/962585962.db2.gz	LKDZEROVCSIVDJ-BYPYZUCNSA-N	-1	0	188.183	-1.303	20	0		AAADRM
Cn1cnc(C(=O)NCC(=O)[O-])n1	1354026833	962690077	/nfs/dbraw/zinc/69/00/77/962690077.db2.gz	HLGCPUVHKKSYSR-UHFFFAOYSA-N	-1	0	184.155	-1.371	20	0		AAADRM
O=C([O-])CNC(=O)CCn1cnnn1	1574727209	962820021	/nfs/dbraw/zinc/82/00/21/962820021.db2.gz	UVRSVPCEDKBSKC-UHFFFAOYSA-N	-1	0	199.170	-1.736	20	0		AAADRM
NC(=O)[C@H]1CN(CC(=O)[O-])CCO1	306230953	963190208	/nfs/dbraw/zinc/19/02/08/963190208.db2.gz	DJFIACZPUFJWKX-RXMQYKEDSA-N	-1	0	188.183	-1.743	20	0		AAADRM
Cn1ncc(N)c1C(=O)NCC(=O)[O-]	306246138	963191165	/nfs/dbraw/zinc/19/11/65/963191165.db2.gz	AUJNYJZERLZNHO-UHFFFAOYSA-N	-1	0	198.182	-1.183	20	0		AAADRM
NC(=O)[C@@H]1CN(CC(=O)[O-])CCO1	306230961	963191230	/nfs/dbraw/zinc/19/12/30/963191230.db2.gz	DJFIACZPUFJWKX-YFKPBYRVSA-N	-1	0	188.183	-1.743	20	0		AAADRM
Cn1ncc(C(=O)NCC(=O)[O-])n1	306319209	963193611	/nfs/dbraw/zinc/19/36/11/963193611.db2.gz	FSLKIGINMRGKAL-UHFFFAOYSA-N	-1	0	184.155	-1.371	20	0		AAADRM
O=C([O-])CC(=O)N[C@@H]1COC[C@H]1O	306793958	963204608	/nfs/dbraw/zinc/20/46/08/963204608.db2.gz	SHKHHIDRCWVKRR-RFZPGFLSSA-N	-1	0	189.167	-1.663	20	0		AAADRM
NC(=O)Cn1cnc(C(=O)[O-])n1	306999338	963207549	/nfs/dbraw/zinc/20/75/49/963207549.db2.gz	ZVWQREDGWKNEBR-UHFFFAOYSA-N	-1	0	170.128	-1.538	20	0		AAADRM
O=C([O-])CC(=O)N[C@@H]1COC[C@@H]1O	307413759	963216442	/nfs/dbraw/zinc/21/64/42/963216442.db2.gz	SHKHHIDRCWVKRR-UHNVWZDZSA-N	-1	0	189.167	-1.663	20	0		AAADRM
CNS(=O)(=O)N1CC[C@@H]1C(=O)[O-]	307502994	963218251	/nfs/dbraw/zinc/21/82/51/963218251.db2.gz	JHULTBOZLNEAHS-SCSAIBSYSA-N	-1	0	194.212	-1.391	20	0		AAADRM
CNS(=O)(=O)N1CC[C@H]1C(=O)[O-]	307502990	963219071	/nfs/dbraw/zinc/21/90/71/963219071.db2.gz	JHULTBOZLNEAHS-BYPYZUCNSA-N	-1	0	194.212	-1.391	20	0		AAADRM
NC(=O)[C@@H]1C[C@@H](O)CN1CC(=O)[O-]	307728907	963223805	/nfs/dbraw/zinc/22/38/05/963223805.db2.gz	IGIRWQDGKMNDIL-UHNVWZDZSA-N	-1	0	188.183	-2.009	20	0		AAADRM
O=C([O-])c1ncn(C[C@H](O)CO)n1	308227831	963264836	/nfs/dbraw/zinc/26/48/36/963264836.db2.gz	RNGXUUXUSLKNBQ-BYPYZUCNSA-N	-1	0	187.155	-1.671	20	0		AAADRM
NC(=O)CC(=O)NC[C@H](O)C(=O)[O-]	308380101	963272103	/nfs/dbraw/zinc/27/21/03/963272103.db2.gz	PUHXNWAGZHNVOQ-VKHMYHEASA-N	-1	0	190.155	-2.577	20	0		AAADRM
C[C@@](CO)(NS(C)(=O)=O)C(=O)[O-]	313589914	963668520	/nfs/dbraw/zinc/66/85/20/963668520.db2.gz	VPGIBBNAHLPDNM-YFKPBYRVSA-N	-1	0	197.212	-1.629	20	0		AAADRM
O=C1CC[C@@H](C(=O)Nc2nn[n-]n2)N1	709777382	1423245976	/nfs/dbraw/zinc/24/59/76/1423245976.db2.gz	HXNFTCLUDMXCOQ-VKHMYHEASA-N	-1	0	196.170	-1.583	20	0		AAADRM
C[C@@H](O)C(=O)NCc1nn[n-]n1	306169640	1423272723	/nfs/dbraw/zinc/27/27/23/1423272723.db2.gz	YBGADBREUVKOSE-GSVOUGTGSA-N	-1	0	171.160	-1.803	20	0		AAADRM
COCC(=O)Nc1nn[n-]n1	75284587	1423332632	/nfs/dbraw/zinc/33/26/32/1423332632.db2.gz	IGYPMHUPXJQVGI-UHFFFAOYSA-N	-1	0	157.133	-1.215	20	0		AAADRM
CCOCC(=O)NCc1nn[n-]n1	44929317	1423333777	/nfs/dbraw/zinc/33/37/77/1423333777.db2.gz	WCRYTNUJTZQSNB-UHFFFAOYSA-N	-1	0	185.187	-1.148	20	0		AAADRM
CN(C(=O)[C@@H](O)C1CC1)c1nn[n-]n1	1119594754	1423342917	/nfs/dbraw/zinc/34/29/17/1423342917.db2.gz	DUSWGQDXMRHFKP-YFKPBYRVSA-N	-1	0	197.198	-1.067	20	0		AAADRM
CO[C@H](C)C(=O)NCc1nn[n-]n1	160620348	1423365963	/nfs/dbraw/zinc/36/59/63/1423365963.db2.gz	YHROOGMOPPOYEF-SCSAIBSYSA-N	-1	0	185.187	-1.149	20	0		AAADRM
O=C(CO)Nc1nn[n-]n1	84826032	1423394433	/nfs/dbraw/zinc/39/44/33/1423394433.db2.gz	CKCJMUWYPWAJNQ-UHFFFAOYSA-N	-1	0	143.106	-1.870	20	0		AAADRM
C[C@H](O)C(=O)Nc1nn[n-]n1	84826362	1423426625	/nfs/dbraw/zinc/42/66/25/1423426625.db2.gz	SYZAJMGBBGEMBD-REOHCLBHSA-N	-1	0	157.133	-1.481	20	0		AAADRM
CN(C)CC(=O)NCc1nn[n-]n1	226321182	1423483792	/nfs/dbraw/zinc/48/37/92/1423483792.db2.gz	HXCLQHXMSYANFR-UHFFFAOYSA-N	-1	0	184.203	-1.623	20	0		AAADRM
CN(C)CC(=O)Nc1nn[n-]n1	306946092	1423565606	/nfs/dbraw/zinc/56/56/06/1423565606.db2.gz	KXNLHOBMJOJRLH-UHFFFAOYSA-N	-1	0	170.176	-1.300	20	0		AAADRM
O=C(NCc1nn[n-]n1)[C@@H]1CCCO1	44929463	1423655826	/nfs/dbraw/zinc/65/58/26/1423655826.db2.gz	ZLANSFFOQRVZJF-YFKPBYRVSA-N	-1	0	197.198	-1.005	20	0		AAADRM
C[C@H](O)C(=O)NCc1nn[n-]n1	306767540	1423711821	/nfs/dbraw/zinc/71/18/21/1423711821.db2.gz	YBGADBREUVKOSE-VKHMYHEASA-N	-1	0	171.160	-1.803	20	0		AAADRM
O=C1C[C@@H](NCc2nn[n-]n2)C(=O)N1	105009994	1423768248	/nfs/dbraw/zinc/76/82/48/1423768248.db2.gz	LRARAPZBPOUJIV-GSVOUGTGSA-N	-1	0	196.170	-2.296	20	0		AAADRM
COCC(=O)NCc1nn[n-]n1	44929549	1423777992	/nfs/dbraw/zinc/77/79/92/1423777992.db2.gz	ALZMWOQWKFHOJK-UHFFFAOYSA-N	-1	0	171.160	-1.538	20	0		AAADRM
C[C@@H](O)C(=O)Nc1nn[n-]n1	84826364	1423885551	/nfs/dbraw/zinc/88/55/51/1423885551.db2.gz	SYZAJMGBBGEMBD-UWTATZPHSA-N	-1	0	157.133	-1.481	20	0		AAADRM
O=C(NCc1nn[n-]n1)[C@H]1CCOC1	44929551	1423951762	/nfs/dbraw/zinc/95/17/62/1423951762.db2.gz	LKOUTBYDSXKKJG-YFKPBYRVSA-N	-1	0	197.198	-1.148	20	0		AAADRM
CC[C@H]([NH3+])C(=O)Nc1nn[n-]n1	306437691	1423968231	/nfs/dbraw/zinc/96/82/31/1423968231.db2.gz	MFEOBSCGUNLLOE-VKHMYHEASA-N	-1	0	170.176	-1.125	20	0		AAADRM
O=C(CO)NCc1nn[n-]n1	95120293	1423971016	/nfs/dbraw/zinc/97/10/16/1423971016.db2.gz	JYAQFTAMCIDPRD-UHFFFAOYSA-N	-1	0	157.133	-2.192	20	0		AAADRM
CC(=O)N[C@H](C)C(=O)Nc1nn[n-]n1	709791171	1424161301	/nfs/dbraw/zinc/16/13/01/1424161301.db2.gz	ABCMOHIVAGFBKL-GSVOUGTGSA-N	-1	0	198.186	-1.337	20	0		AAADRM
CN(C(=O)c1nc[nH]n1)c1nnn[n-]1	1149219764	1424191524	/nfs/dbraw/zinc/19/15/24/1424191524.db2.gz	GCGOYQJNTLMOSA-UHFFFAOYSA-N	-1	0	194.158	-1.406	20	0		AAADRM
CO[C@@H](C)C(=O)NCc1nn[n-]n1	160620239	1424210837	/nfs/dbraw/zinc/21/08/37/1424210837.db2.gz	YHROOGMOPPOYEF-BYPYZUCNSA-N	-1	0	185.187	-1.149	20	0		AAADRM
COCCC(=O)NCc1nn[n-]n1	53731714	1424311241	/nfs/dbraw/zinc/31/12/41/1424311241.db2.gz	LQLGOYNZCCCHDB-UHFFFAOYSA-N	-1	0	185.187	-1.148	20	0		AAADRM
O=C(NCc1nn[n-]n1)[C@@H]1CCOC1	44929550	1424375181	/nfs/dbraw/zinc/37/51/81/1424375181.db2.gz	LKOUTBYDSXKKJG-RXMQYKEDSA-N	-1	0	197.198	-1.148	20	0		AAADRM
O=C(NCc1nn[n-]n1)c1ccn[nH]1	44928889	1424411809	/nfs/dbraw/zinc/41/18/09/1424411809.db2.gz	YEQKSNHECYRJGJ-UHFFFAOYSA-N	-1	0	193.170	-1.147	20	0		AAADRM
CON=CC(=O)Nc1nn[n-]n1	308017847	1424446510	/nfs/dbraw/zinc/44/65/10/1424446510.db2.gz	RHGNSIFZFKOYRY-UHFFFAOYSA-N	-1	0	170.132	-1.230	20	0		AAADRM
CC(=O)NCC(=O)Nc1nn[n-]n1	307134294	1424511061	/nfs/dbraw/zinc/51/10/61/1424511061.db2.gz	NYIGTVJSIKOCFR-UHFFFAOYSA-N	-1	0	184.159	-1.726	20	0		AAADRM
O=C(NCc1nn[n-]n1)[C@H]1CCCO1	44929462	1424555606	/nfs/dbraw/zinc/55/56/06/1424555606.db2.gz	ZLANSFFOQRVZJF-RXMQYKEDSA-N	-1	0	197.198	-1.005	20	0		AAADRM
CC(=O)NCC(=O)NCc1nn[n-]n1	44927129	1424568338	/nfs/dbraw/zinc/56/83/38/1424568338.db2.gz	OJRUPQVAIDLHGH-UHFFFAOYSA-N	-1	0	198.186	-2.048	20	0		AAADRM
O=C(Nc1nnn[n-]1)c1nc[nH]n1	306294210	1424630962	/nfs/dbraw/zinc/63/09/62/1424630962.db2.gz	XSNBJOAZPQGSSC-UHFFFAOYSA-N	-1	0	180.131	-1.430	20	0		AAADRM
O=C(NCc1nn[n-]n1)c1cn[nH]c1	44929517	1424657629	/nfs/dbraw/zinc/65/76/29/1424657629.db2.gz	AZZCFMLTLYQMBL-UHFFFAOYSA-N	-1	0	193.170	-1.147	20	0		AAADRM
O=C1C[C@H](NCc2nn[n-]n2)C(=O)N1	44929637	1424727818	/nfs/dbraw/zinc/72/78/18/1424727818.db2.gz	LRARAPZBPOUJIV-VKHMYHEASA-N	-1	0	196.170	-2.296	20	0		AAADRM
CC(C)(O)C(=O)Nc1nn[n-]n1	307076009	1424770657	/nfs/dbraw/zinc/77/06/57/1424770657.db2.gz	FMZBPAVOGJULQT-UHFFFAOYSA-N	-1	0	171.160	-1.091	20	0		AAADRM
CC(C)(O)C(=O)NCc1nn[n-]n1	232567430	1424820723	/nfs/dbraw/zinc/82/07/23/1424820723.db2.gz	OWAGEUYLYYYQOG-UHFFFAOYSA-N	-1	0	185.187	-1.413	20	0		AAADRM
O=C(NCc1nn[n-]n1)C1(O)CCC1	1116665467	1425284857	/nfs/dbraw/zinc/28/48/57/1425284857.db2.gz	JPNFLFNVNWPSGD-UHFFFAOYSA-N	-1	0	197.198	-1.269	20	0		AAADRM
CC(=O)N[C@@H](C)C(=O)Nc1nn[n-]n1	709791172	1425800493	/nfs/dbraw/zinc/80/04/93/1425800493.db2.gz	ABCMOHIVAGFBKL-VKHMYHEASA-N	-1	0	198.186	-1.337	20	0		AAADRM
O=C(Nc1nc[nH]n1)c1n[nH]c(=O)[n-]1	1251165761	767080592	/nfs/dbraw/zinc/08/05/92/767080592.db2.gz	ZDOJFTZAOBBXCK-UHFFFAOYSA-N	-1	0	195.142	-1.119	20	0		AAADRM
O=C1C[C@H](COCc2nn[n-]n2)CN1	1119541214	1425953141	/nfs/dbraw/zinc/95/31/41/1425953141.db2.gz	VNMJWEYQAFAGIX-YFKPBYRVSA-N	-1	0	197.198	-1.148	20	0		AAADRM
NC(=O)CCCC(=O)Nc1nn[n-]n1	1136946924	1426317384	/nfs/dbraw/zinc/31/73/84/1426317384.db2.gz	QSPNVLFQRVEICJ-UHFFFAOYSA-N	-1	0	198.186	-1.206	20	0		AAADRM
CC1(C(=O)NCc2nn[n-]n2)COC1	679885149	1426405770	/nfs/dbraw/zinc/40/57/70/1426405770.db2.gz	FHEKSRWULZDDER-UHFFFAOYSA-N	-1	0	197.198	-1.148	20	0		AAADRM
CCn1nncc1CNC(=O)C(=O)[O-]	83957284	967569898	/nfs/dbraw/zinc/56/98/98/967569898.db2.gz	SUUDYCKIYFYOAD-UHFFFAOYSA-N	-1	0	198.182	-1.001	20	0		AAADRM
CNC(=O)NCCNC(=O)C(=O)[O-]	83930043	967570082	/nfs/dbraw/zinc/57/00/82/967570082.db2.gz	FCWKYUZFQYGGQB-UHFFFAOYSA-N	-1	0	189.171	-1.884	20	0		AAADRM
C[C@H]1CN(CC(=O)[O-])CC(=O)N1	95757962	967603470	/nfs/dbraw/zinc/60/34/70/967603470.db2.gz	NRNGKIIQTJJFBW-YFKPBYRVSA-N	-1	0	172.184	-1.109	20	0		AAADRM
C[C@@H]1CN(CC(=O)[O-])CC(=O)N1	95757960	967603551	/nfs/dbraw/zinc/60/35/51/967603551.db2.gz	NRNGKIIQTJJFBW-RXMQYKEDSA-N	-1	0	172.184	-1.109	20	0		AAADRM
C[S@](=O)CCNC(=O)C(=O)[O-]	122677465	967616571	/nfs/dbraw/zinc/61/65/71/967616571.db2.gz	NOOFEGROBDTIHA-LLVKDONJSA-N	-1	0	179.197	-1.434	20	0		AAADRM
C[S@@](=O)CCNC(=O)C(=O)[O-]	122677239	967616772	/nfs/dbraw/zinc/61/67/72/967616772.db2.gz	NOOFEGROBDTIHA-NSHDSACASA-N	-1	0	179.197	-1.434	20	0		AAADRM
Cn1[n-]nnc1=[NH+][C@H]1C[C@@H](C(=O)[O-])C1	693453261	1426556317	/nfs/dbraw/zinc/55/63/17/1426556317.db2.gz	PLAZCFDCCGKEQV-SYDPRGILSA-N	-1	0	197.198	-1.093	20	0		AAADRM
CO[C@H](C(N)=O)C(=O)[O-]	146795936	967645172	/nfs/dbraw/zinc/64/51/72/967645172.db2.gz	QGRGKRGVZVUFIV-UWTATZPHSA-N	-1	0	133.103	-1.429	20	0		AAADRM
CO[C@@H](C(N)=O)C(=O)[O-]	146795786	967645215	/nfs/dbraw/zinc/64/52/15/967645215.db2.gz	QGRGKRGVZVUFIV-REOHCLBHSA-N	-1	0	133.103	-1.429	20	0		AAADRM
CNS(=O)(=O)N[C@@H](C)CC(=O)[O-]	160298442	967654533	/nfs/dbraw/zinc/65/45/33/967654533.db2.gz	OSRXSRGISONYED-BYPYZUCNSA-N	-1	0	196.228	-1.097	20	0		AAADRM
C[C@@H](CC(N)=O)NC(=O)C(=O)[O-]	161823775	967656807	/nfs/dbraw/zinc/65/68/07/967656807.db2.gz	CQJPZGSETWKTFF-VKHMYHEASA-N	-1	0	174.156	-1.549	20	0		AAADRM
C[C@H](CC(N)=O)NC(=O)C(=O)[O-]	161823913	967656899	/nfs/dbraw/zinc/65/68/99/967656899.db2.gz	CQJPZGSETWKTFF-GSVOUGTGSA-N	-1	0	174.156	-1.549	20	0		AAADRM
O=C([O-])Cn1cc(CCO)nn1	162541957	967658861	/nfs/dbraw/zinc/65/88/61/967658861.db2.gz	RICJSEVVSNBROD-UHFFFAOYSA-N	-1	0	171.156	-1.103	20	0		AAADRM
C[C@@H](C[S@](C)=O)NC(=O)C(=O)[O-]	165037699	967665452	/nfs/dbraw/zinc/66/54/52/967665452.db2.gz	NFWRNBDUAUMCKI-DILCMSKXSA-N	-1	0	193.224	-1.046	20	0		AAADRM
C[C@@H](C[S@@](C)=O)NC(=O)C(=O)[O-]	165037934	967665572	/nfs/dbraw/zinc/66/55/72/967665572.db2.gz	NFWRNBDUAUMCKI-GPWCVORUSA-N	-1	0	193.224	-1.046	20	0		AAADRM
C[C@H](C[S@@](C)=O)NC(=O)C(=O)[O-]	165038055	967665764	/nfs/dbraw/zinc/66/57/64/967665764.db2.gz	NFWRNBDUAUMCKI-BAVBESHTSA-N	-1	0	193.224	-1.046	20	0		AAADRM
C[C@H](C[S@](C)=O)NC(=O)C(=O)[O-]	165037809	967665774	/nfs/dbraw/zinc/66/57/74/967665774.db2.gz	NFWRNBDUAUMCKI-LJEIHNFPSA-N	-1	0	193.224	-1.046	20	0		AAADRM
C[C@H](C(=O)[O-])C(=O)NCCC(N)=O	165373424	967667592	/nfs/dbraw/zinc/66/75/92/967667592.db2.gz	VRHCKBZYDOVYCN-BYPYZUCNSA-N	-1	0	188.183	-1.301	20	0		AAADRM
C[C@@H](C(=O)[O-])C(=O)NCCC(N)=O	165373554	967667625	/nfs/dbraw/zinc/66/76/25/967667625.db2.gz	VRHCKBZYDOVYCN-SCSAIBSYSA-N	-1	0	188.183	-1.301	20	0		AAADRM
C[C@@](O)(CNS(N)(=O)=O)C(=O)[O-]	167444812	967674636	/nfs/dbraw/zinc/67/46/36/967674636.db2.gz	LJFLOWUDWVNOAK-SCSAIBSYSA-N	-1	0	198.200	-2.385	20	0		AAADRM
C[C@](O)(CNS(N)(=O)=O)C(=O)[O-]	167444910	967674667	/nfs/dbraw/zinc/67/46/67/967674667.db2.gz	LJFLOWUDWVNOAK-BYPYZUCNSA-N	-1	0	198.200	-2.385	20	0		AAADRM
CN(CC(=O)[O-])Cc1nnn(C)n1	234278350	967753254	/nfs/dbraw/zinc/75/32/54/967753254.db2.gz	OMJKJQIKJQXJIH-UHFFFAOYSA-N	-1	0	185.187	-1.274	20	0		AAADRM
CN(C(=O)C(=O)[O-])[C@@H]1COC[C@H]1O	306367879	967921151	/nfs/dbraw/zinc/92/11/51/967921151.db2.gz	BNWULZXWOSPSBJ-RFZPGFLSSA-N	-1	0	189.167	-1.711	20	0		AAADRM
CO[C@@H]1CN(C(=O)C(=O)[O-])C[C@H]1O	306855627	967922364	/nfs/dbraw/zinc/92/23/64/967922364.db2.gz	WALPOODXFHHQFE-RFZPGFLSSA-N	-1	0	189.167	-1.711	20	0		AAADRM
NC(=O)CONC(=O)C(=O)[O-]	307639715	967924909	/nfs/dbraw/zinc/92/49/09/967924909.db2.gz	CVEQYWFFYRGZAH-UHFFFAOYSA-N	-1	0	162.101	-2.396	20	0		AAADRM
O=C([O-])C(=O)NCCOCCO	308092058	967927018	/nfs/dbraw/zinc/92/70/18/967927018.db2.gz	UPGBZCISLCFHQT-UHFFFAOYSA-N	-1	0	177.156	-1.804	20	0		AAADRM
COC(=O)C1(NC(=O)C(=O)[O-])CC1	308218419	967928539	/nfs/dbraw/zinc/92/85/39/967928539.db2.gz	BERPBFPYQWYQFK-UHFFFAOYSA-N	-1	0	187.151	-1.107	20	0		AAADRM
O=C1CC[C@H](C(=O)Nc2nn[n-]n2)N1	709777381	1426908168	/nfs/dbraw/zinc/90/81/68/1426908168.db2.gz	HXNFTCLUDMXCOQ-GSVOUGTGSA-N	-1	0	196.170	-1.583	20	0		AAADRM
COC[C@H](O)CNC(=O)C(=O)[O-]	379326318	968068454	/nfs/dbraw/zinc/06/84/54/968068454.db2.gz	HJFCASTUTHJZOS-SCSAIBSYSA-N	-1	0	177.156	-1.806	20	0		AAADRM
COC[C@](C)(O)CNC(=O)C(=O)[O-]	379374495	968068578	/nfs/dbraw/zinc/06/85/78/968068578.db2.gz	MZJVSWPEPUBFOR-SSDOTTSWSA-N	-1	0	191.183	-1.415	20	0		AAADRM
COC[C@@](C)(O)CNC(=O)C(=O)[O-]	379374496	968068802	/nfs/dbraw/zinc/06/88/02/968068802.db2.gz	MZJVSWPEPUBFOR-ZETCQYMHSA-N	-1	0	191.183	-1.415	20	0		AAADRM
O=C([O-])C(=O)NCCn1cncn1	379375268	968069140	/nfs/dbraw/zinc/06/91/40/968069140.db2.gz	OTTOXFNGUSLIPU-UHFFFAOYSA-N	-1	0	184.155	-1.521	20	0		AAADRM
COCC(COC)NC(=O)C(=O)[O-]	384267099	968121240	/nfs/dbraw/zinc/12/12/40/968121240.db2.gz	PSOKKVFSQURDPB-UHFFFAOYSA-N	-1	0	191.183	-1.151	20	0		AAADRM
O=C(Cn1cncn1)Nc1nn[n-]n1	709779075	1427038594	/nfs/dbraw/zinc/03/85/94/1427038594.db2.gz	YKEDLCAVCWUDHY-UHFFFAOYSA-N	-1	0	194.158	-1.570	20	0		AAADRM
O=C([O-])C(=O)NCCCCO	388144251	968152550	/nfs/dbraw/zinc/15/25/50/968152550.db2.gz	FUWOGLXAKWTCQU-UHFFFAOYSA-N	-1	0	161.157	-1.040	20	0		AAADRM
Cn1cc(C(=O)Nc2nnn[n-]2)nn1	709776663	1427129729	/nfs/dbraw/zinc/12/97/29/1427129729.db2.gz	FARUHIOADUCING-UHFFFAOYSA-N	-1	0	194.158	-1.420	20	0		AAADRM
OCCOCc1nn[n-]n1	1119540290	1427716381	/nfs/dbraw/zinc/71/63/81/1427716381.db2.gz	MQTAMGVQSVXTBG-UHFFFAOYSA-N	-1	0	144.134	-1.291	20	0		AAADRM
C[C@@H](NC(=O)c1nnn(C)n1)C(=O)[O-]	697241295	968963073	/nfs/dbraw/zinc/96/30/73/968963073.db2.gz	CPKQYIVHOXDCCE-GSVOUGTGSA-N	-1	0	199.170	-1.587	20	0		AAADRM
CO[C@H](C(=O)[O-])C(=O)N(C)CCO	713190320	969063822	/nfs/dbraw/zinc/06/38/22/969063822.db2.gz	PPMNQHBFUCPYKD-YFKPBYRVSA-N	-1	0	191.183	-1.463	20	0		AAADRM
CO[C@@H](C(=O)[O-])C(=O)N(C)CCO	713190317	969064491	/nfs/dbraw/zinc/06/44/91/969064491.db2.gz	PPMNQHBFUCPYKD-RXMQYKEDSA-N	-1	0	191.183	-1.463	20	0		AAADRM
O=C([O-])COCCNC(=O)CO	1262177442	969692944	/nfs/dbraw/zinc/69/29/44/969692944.db2.gz	VAOTZBVGEQYUOO-UHFFFAOYSA-N	-1	0	177.156	-1.804	20	0		AAADRM
O=C([O-])CNC(=O)c1cnncc1O	1574893274	969878714	/nfs/dbraw/zinc/87/87/14/969878714.db2.gz	YVJKUNHZDHTAEE-UHFFFAOYSA-N	-1	0	197.150	-1.003	20	0		AAADRM
O=C([O-])CNC(=O)C1(O)COC1	1574896254	969878876	/nfs/dbraw/zinc/87/88/76/969878876.db2.gz	MFKOQMLWFIJMOA-UHFFFAOYSA-N	-1	0	175.140	-2.052	20	0		AAADRM
CC(C)(C(N)=O)C(=O)NCC(=O)[O-]	1589682424	969963520	/nfs/dbraw/zinc/96/35/20/969963520.db2.gz	XKWLXJZWGMXEQJ-UHFFFAOYSA-N	-1	0	188.183	-1.301	20	0		AAADRM
CCC[C@H](O)C(=O)NCc1nn[n-]n1	1143974382	1429034852	/nfs/dbraw/zinc/03/48/52/1429034852.db2.gz	LTNINQUICLNTDY-YFKPBYRVSA-N	-1	0	199.214	-1.023	20	0		AAADRM
O=C(Nc1nn[n-]n1)[C@H]1COCCO1	709791953	1429696763	/nfs/dbraw/zinc/69/67/63/1429696763.db2.gz	FTETVUPBPMBJMT-SCSAIBSYSA-N	-1	0	199.170	-1.446	20	0		AAADRM
Cc1nn[nH]c1C(=O)NCC(=O)[O-]	1611227556	970944464	/nfs/dbraw/zinc/94/44/64/970944464.db2.gz	QPROQLKRNRAHPB-UHFFFAOYSA-N	-1	0	184.155	-1.072	20	0		AAADRM
NC(=O)CCC(=O)OCC(=O)[O-]	1601149639	970944468	/nfs/dbraw/zinc/94/44/68/970944468.db2.gz	NARWWKPMXSWYNI-UHFFFAOYSA-N	-1	0	175.140	-1.120	20	0		AAADRM
NC(=O)c1ccc(=O)n(CC(=O)[O-])n1	1601163165	970948845	/nfs/dbraw/zinc/94/88/45/970948845.db2.gz	HTDILACATKHCTQ-UHFFFAOYSA-N	-1	0	197.150	-1.573	20	0		AAADRM
NC1=CCN(C(=O)CCC(=O)[O-])N1	1601178759	970951393	/nfs/dbraw/zinc/95/13/93/970951393.db2.gz	XWGCBAZMZGLZHV-UHFFFAOYSA-N	-1	0	185.183	-1.002	20	0		AAADRM
NC(=O)COC(=O)CCC(=O)[O-]	1611304822	970984502	/nfs/dbraw/zinc/98/45/02/970984502.db2.gz	LIEMAXZBQTYTTM-UHFFFAOYSA-N	-1	0	175.140	-1.120	20	0		AAADRM
NC(=O)CCCC(=O)NCC(=O)[O-]	1611304946	970985905	/nfs/dbraw/zinc/98/59/05/970985905.db2.gz	XRRJSZDTFXVKLV-UHFFFAOYSA-N	-1	0	188.183	-1.157	20	0		AAADRM
O=C([O-])CNC(=O)C[C@@H]1CC(=O)N1	1602065328	971132960	/nfs/dbraw/zinc/13/29/60/971132960.db2.gz	IBUSTURNKQXROD-SCSAIBSYSA-N	-1	0	186.167	-1.534	20	0		AAADRM
O=C([O-])CNC(=O)C[C@H]1CC(=O)N1	1602065327	971133044	/nfs/dbraw/zinc/13/30/44/971133044.db2.gz	IBUSTURNKQXROD-BYPYZUCNSA-N	-1	0	186.167	-1.534	20	0		AAADRM
CNCC(=O)N=c1[n-]nc(C)n1C	82276131	1169109005	/nfs/dbraw/zinc/10/90/05/1169109005.db2.gz	FEVUPCUKRGAKBV-UHFFFAOYSA-N	-1	0	183.215	-1.297	20	0		AAADRM
Cc1n[n-]c(=NC(=O)CN)n1C	82274946	1169110182	/nfs/dbraw/zinc/11/01/82/1169110182.db2.gz	HQRYVKSWLDXIKJ-UHFFFAOYSA-N	-1	0	169.188	-1.557	20	0		AAADRM
CCS(=O)(=O)NC[C@@H](O)C(=O)[O-]	85226728	1169120262	/nfs/dbraw/zinc/12/02/62/1169120262.db2.gz	OOFHOTPMVFYHRG-SCSAIBSYSA-N	-1	0	197.212	-1.629	20	0		AAADRM
NC(=O)CSCc1nnn[n-]1	95120313	1169125506	/nfs/dbraw/zinc/12/55/06/1169125506.db2.gz	SKZIFDYKVXTLCR-UHFFFAOYSA-N	-1	0	173.201	-1.082	20	0		AAADRM
Cn1cncc(-c2nnn[n-]2)c1=O	95216691	1169129033	/nfs/dbraw/zinc/12/90/33/1169129033.db2.gz	QZHLFOWWDFYDRT-UHFFFAOYSA-N	-1	0	178.155	-1.040	20	0		AAADRM
CCOCC(=O)[N-]OCC(N)=O	125415152	1169169555	/nfs/dbraw/zinc/16/95/55/1169169555.db2.gz	LEZWXBXTBRQWOM-UHFFFAOYSA-N	-1	0	176.172	-1.444	20	0		AAADRM
C[C@H](O)C(=O)NCCOCC(=O)[O-]	909635542	673959320	/nfs/dbraw/zinc/95/93/20/673959320.db2.gz	WGNPOEWQXRHULW-YFKPBYRVSA-N	-1	0	191.183	-1.415	20	0		AAADRM
C[C@@H](O)C(=O)NCCOCC(=O)[O-]	909635541	673959356	/nfs/dbraw/zinc/95/93/56/673959356.db2.gz	WGNPOEWQXRHULW-RXMQYKEDSA-N	-1	0	191.183	-1.415	20	0		AAADRM
O=C(CO)NCC1(C(=O)[O-])CC1	909642417	673959527	/nfs/dbraw/zinc/95/95/27/673959527.db2.gz	QCFHJGLYRYSSCZ-UHFFFAOYSA-N	-1	0	173.168	-1.040	20	0		AAADRM
Cn1nncc1CNC(=O)C(=O)[O-]	83957512	673963609	/nfs/dbraw/zinc/96/36/09/673963609.db2.gz	HUGLDECHYVEXDG-UHFFFAOYSA-N	-1	0	184.155	-1.484	20	0		AAADRM
COCCNC(=O)c1cc(=O)[nH][n-]1	169919522	673970588	/nfs/dbraw/zinc/97/05/88/673970588.db2.gz	TWROBHQIOWOJBS-UHFFFAOYSA-N	-1	0	185.183	-1.375	20	0		AAADRM
CC(C)(CO)NC(=O)c1cc(=O)[nH][n-]1	169919550	673970684	/nfs/dbraw/zinc/97/06/84/673970684.db2.gz	HRFRJSDDRREHIZ-UHFFFAOYSA-N	-1	0	199.210	-1.251	20	0		AAADRM
CC(=O)[N-]S(=O)(=O)N(C)C	140358509	1169202215	/nfs/dbraw/zinc/20/22/15/1169202215.db2.gz	DRGIYZXDUIDNPH-UHFFFAOYSA-N	-1	0	166.202	-1.071	20	0		AAADRM
NOCC(=O)N1CCC[C@@H]1C(=O)[O-]	708749440	673991337	/nfs/dbraw/zinc/99/13/37/673991337.db2.gz	ZPMXGLYKFKGRSC-RXMQYKEDSA-N	-1	0	188.183	-1.048	20	0		AAADRM
NC(=O)CO[N-]C(=O)[C@@H]1CCOC1	162748135	1169263214	/nfs/dbraw/zinc/26/32/14/1169263214.db2.gz	DFINPUBTHDBHOZ-RXMQYKEDSA-N	-1	0	188.183	-1.444	20	0		AAADRM
NC(=O)CO[N-]C(=O)Cc1cc[nH]n1	162747499	1169265175	/nfs/dbraw/zinc/26/51/75/1169265175.db2.gz	GFXFANNLSMFABO-UHFFFAOYSA-N	-1	0	198.182	-1.515	20	0		AAADRM
NC(=O)CO[N-]C(=O)[C@H]1CCOC1	162748275	1169265575	/nfs/dbraw/zinc/26/55/75/1169265575.db2.gz	DFINPUBTHDBHOZ-YFKPBYRVSA-N	-1	0	188.183	-1.444	20	0		AAADRM
NC(=O)CO[N-]C(=O)Cn1cccn1	162740748	1169266042	/nfs/dbraw/zinc/26/60/42/1169266042.db2.gz	ABXPTBSPTLYGMC-UHFFFAOYSA-N	-1	0	198.182	-1.584	20	0		AAADRM
C[C@H](C(=O)[O-])C(=O)Nc1nnnn1C	1602810627	971600944	/nfs/dbraw/zinc/60/09/44/971600944.db2.gz	PYUKAOXBNGEEJE-VKHMYHEASA-N	-1	0	199.170	-1.131	20	0		AAADRM
C[C@@H](C(=O)[O-])C(=O)Nc1nnnn1C	1602810626	971601025	/nfs/dbraw/zinc/60/10/25/971601025.db2.gz	PYUKAOXBNGEEJE-GSVOUGTGSA-N	-1	0	199.170	-1.131	20	0		AAADRM
O=C([O-])C(=O)N1C[C@@H]2C[C@]2(CO)C1	306380671	674073011	/nfs/dbraw/zinc/07/30/11/674073011.db2.gz	RGXWNMAAKKCJIC-YLWLKBPMSA-N	-1	0	185.179	-1.088	20	0		AAADRM
O=C(CO)NC1(C(=O)[O-])CC1	204349497	1169317511	/nfs/dbraw/zinc/31/75/11/1169317511.db2.gz	PIRMRZJBEBMHJD-UHFFFAOYSA-N	-1	0	159.141	-1.288	20	0		AAADRM
O=C([O-])CC(=O)NCCn1cncn1	379655732	971653319	/nfs/dbraw/zinc/65/33/19/971653319.db2.gz	KIVHBKGKASOLEL-UHFFFAOYSA-N	-1	0	198.182	-1.131	20	0		AAADRM
Cn1[n-]nnc1=[NH+][C@H]1C[C@H](C(=O)[O-])C1	693001882	1430189234	/nfs/dbraw/zinc/18/92/34/1430189234.db2.gz	PLAZCFDCCGKEQV-URHBZAFASA-N	-1	0	197.198	-1.093	20	0		AAADRM
O=C([O-])CC(=O)NCCn1cnnc1	381845555	971782660	/nfs/dbraw/zinc/78/26/60/971782660.db2.gz	ZCSGNKXMUYEZBD-UHFFFAOYSA-N	-1	0	198.182	-1.131	20	0		AAADRM
C[C@@H](O)C(=O)NCc1nc(=O)o[n-]1	306308057	1169471628	/nfs/dbraw/zinc/47/16/28/1169471628.db2.gz	RJYJHWJJOHCRIJ-GSVOUGTGSA-N	-1	0	187.155	-1.640	20	0		AAADRM
O=C(CO)NCc1nc(=O)o[n-]1	306396127	1169477962	/nfs/dbraw/zinc/47/79/62/1169477962.db2.gz	GQEABONOIKPARP-UHFFFAOYSA-N	-1	0	173.128	-2.029	20	0		AAADRM
CO[N-]C(=O)[C@@H]1CC[C@H](C(N)=O)O1	306415847	1169478780	/nfs/dbraw/zinc/47/87/80/1169478780.db2.gz	QBSGIDVUWDNTSB-UHNVWZDZSA-N	-1	0	188.183	-1.303	20	0		AAADRM
NC(=O)CS(=O)(=O)c1ncc[n-]1	306435188	1169480311	/nfs/dbraw/zinc/48/03/11/1169480311.db2.gz	KYKWBOQOSQTVGC-UHFFFAOYSA-N	-1	0	189.196	-1.331	20	0		AAADRM
C[C@@H](O)C(=O)NCc1n[nH]c(=O)[n-]1	307080120	1169500709	/nfs/dbraw/zinc/50/07/09/1169500709.db2.gz	IEMBJMQIVOSGLP-GSVOUGTGSA-N	-1	0	186.171	-1.905	20	0		AAADRM
COCC(=O)[N-]OCCO	307083296	1169500946	/nfs/dbraw/zinc/50/09/46/1169500946.db2.gz	KLYPZUGNGWYXPK-UHFFFAOYSA-N	-1	0	149.146	-1.327	20	0		AAADRM
CO[N-]C(=O)CNS(C)(=O)=O	307567743	1169528585	/nfs/dbraw/zinc/52/85/85/1169528585.db2.gz	RFCWFLAQSMSHJH-UHFFFAOYSA-N	-1	0	182.201	-1.787	20	0		AAADRM
CCONC(=O)c1nc(=O)[nH][n-]1	307646918	1169532975	/nfs/dbraw/zinc/53/29/75/1169532975.db2.gz	NGHKQMXPWUQRJS-UHFFFAOYSA-N	-1	0	172.144	-1.221	20	0		AAADRM
O=C(CC1OCCO1)[N-]OCCO	307630843	1169534129	/nfs/dbraw/zinc/53/41/29/1169534129.db2.gz	YXFBIELQJQZRNP-UHFFFAOYSA-N	-1	0	191.183	-1.211	20	0		AAADRM
CNS(=O)(=O)CC(=O)[N-]OC	307725759	1169540095	/nfs/dbraw/zinc/54/00/95/1169540095.db2.gz	CHVUAWNOIHNWNI-UHFFFAOYSA-N	-1	0	182.201	-1.787	20	0		AAADRM
CCO[N-]C(=O)CNC(N)=O	307732975	1169540312	/nfs/dbraw/zinc/54/03/12/1169540312.db2.gz	QWSUAEPVJMIIGG-UHFFFAOYSA-N	-1	0	161.161	-1.278	20	0		AAADRM
O=C(NCc1n[nH]c(=O)[n-]1)C(F)F	307744384	1169541233	/nfs/dbraw/zinc/54/12/33/1169541233.db2.gz	OLROPYOHLKLXIP-UHFFFAOYSA-N	-1	0	192.125	-1.021	20	0		AAADRM
CC(=O)NCC(=O)[N-]OCCO	379322399	1169567534	/nfs/dbraw/zinc/56/75/34/1169567534.db2.gz	IWQOMFRULREPBS-UHFFFAOYSA-N	-1	0	176.172	-1.837	20	0		AAADRM
O=C(Cc1cc[nH]n1)[N-]OCCO	379354384	1169572757	/nfs/dbraw/zinc/57/27/57/1169572757.db2.gz	IMGVQAAJHVGVFR-UHFFFAOYSA-N	-1	0	185.183	-1.008	20	0		AAADRM
NC(=O)CO[N-]C(=O)C1(O)CCC1	379359222	1169575389	/nfs/dbraw/zinc/57/53/89/1169575389.db2.gz	XSFBZLLHOBDCCC-UHFFFAOYSA-N	-1	0	188.183	-1.566	20	0		AAADRM
O=C([N-]OCCO)C(=O)NC1CC1	379359791	1169575775	/nfs/dbraw/zinc/57/57/75/1169575775.db2.gz	ZVNDUDZUOSPPBJ-UHFFFAOYSA-N	-1	0	188.183	-1.695	20	0		AAADRM
COCC(=O)NCc1nc(=O)o[n-]1	379386962	1169580476	/nfs/dbraw/zinc/58/04/76/1169580476.db2.gz	ZMNXORNGZGWLCO-UHFFFAOYSA-N	-1	0	187.155	-1.375	20	0		AAADRM
CN(CC(N)=O)Cc1n[nH]c(=O)[n-]1	379404870	1169583018	/nfs/dbraw/zinc/58/30/18/1169583018.db2.gz	SAGQLFDKDIGBBR-UHFFFAOYSA-N	-1	0	185.187	-1.573	20	0		AAADRM
CC(=O)N(C)CC(=O)[N-]OCCO	379404433	1169584071	/nfs/dbraw/zinc/58/40/71/1169584071.db2.gz	RNKJGVPQRNVNBF-UHFFFAOYSA-N	-1	0	190.199	-1.495	20	0		AAADRM
NC(=O)C1(NCc2n[nH]c(=O)[n-]2)CC1	379628053	1169593290	/nfs/dbraw/zinc/59/32/90/1169593290.db2.gz	LEIOFQFQNWLMHL-UHFFFAOYSA-N	-1	0	197.198	-1.382	20	0		AAADRM
COC[C@H](NC(=O)C(F)F)C(N)=O	381850225	1169596091	/nfs/dbraw/zinc/59/60/91/1169596091.db2.gz	JZECIAABUXRARX-VKHMYHEASA-N	-1	0	196.153	-1.132	20	0		AAADRM
COC[C@@H](NC(=O)C(F)F)C(N)=O	381850177	1169596826	/nfs/dbraw/zinc/59/68/26/1169596826.db2.gz	JZECIAABUXRARX-GSVOUGTGSA-N	-1	0	196.153	-1.132	20	0		AAADRM
CC(=O)N(CCO)CC(=O)[O-]	387011680	1169615717	/nfs/dbraw/zinc/61/57/17/1169615717.db2.gz	BOPDCJQFIBKCQB-UHFFFAOYSA-N	-1	0	161.157	-1.088	20	0		AAADRM
NC(=O)CO[N-]C(=O)COC(F)F	388205631	1169618398	/nfs/dbraw/zinc/61/83/98/1169618398.db2.gz	DDSCTLSCPVDQIY-UHFFFAOYSA-N	-1	0	198.125	-1.241	20	0		AAADRM
CC(=O)N[C@@H](C)C(=O)[N-]OCCO	388735880	1169633602	/nfs/dbraw/zinc/63/36/02/1169633602.db2.gz	WNFNUZJEPGTXSO-YFKPBYRVSA-N	-1	0	190.199	-1.449	20	0		AAADRM
CC(=O)N[C@H](C)C(=O)[N-]OCCO	388735879	1169634197	/nfs/dbraw/zinc/63/41/97/1169634197.db2.gz	WNFNUZJEPGTXSO-RXMQYKEDSA-N	-1	0	190.199	-1.449	20	0		AAADRM
CNC(=O)C(=O)[N-]OCCCOC	393712401	1169644397	/nfs/dbraw/zinc/64/43/97/1169644397.db2.gz	UQHXLYKVNCGREW-UHFFFAOYSA-N	-1	0	190.199	-1.183	20	0		AAADRM
CN(CC(=O)[O-])C(=O)CON	708696911	1169719931	/nfs/dbraw/zinc/71/99/31/1169719931.db2.gz	LFVOYKIONWCCPC-UHFFFAOYSA-N	-1	0	162.145	-1.580	20	0		AAADRM
CC(C)N(CC(=O)[O-])C(=O)C(N)=O	1603059538	972126290	/nfs/dbraw/zinc/12/62/90/972126290.db2.gz	KFZVVVHJMYMTMD-UHFFFAOYSA-N	-1	0	188.183	-1.207	20	0		AAADRM
O=C([N-]N1CN=NC1=O)c1cn[nH]n1	1254256073	1169867801	/nfs/dbraw/zinc/86/78/01/1169867801.db2.gz	UCYNENZFETYOMJ-UHFFFAOYSA-N	-1	0	195.142	-1.514	20	0		AAADRM
O=C([N-]N1CN=NC1=O)c1nc[nH]n1	1254448219	1169881177	/nfs/dbraw/zinc/88/11/77/1169881177.db2.gz	OQPFAFGRZJSJTI-UHFFFAOYSA-N	-1	0	195.142	-1.514	20	0		AAADRM
Cn1nnnc1CNC(=O)CC(=O)[O-]	389380949	972221708	/nfs/dbraw/zinc/22/17/08/972221708.db2.gz	KQNYAJHHVZWHHC-UHFFFAOYSA-N	-1	0	199.170	-1.699	20	0		AAADRM
Cn1ncc(CNC(=O)CC(=O)[O-])n1	389811112	972248327	/nfs/dbraw/zinc/24/83/27/972248327.db2.gz	GUTGXIUZHKOVGK-UHFFFAOYSA-N	-1	0	198.182	-1.094	20	0		AAADRM
C[C@@H](NCC(=O)[O-])c1nnnn1C	1603247704	972406835	/nfs/dbraw/zinc/40/68/35/972406835.db2.gz	NGSRRFZJHWASSE-SCSAIBSYSA-N	-1	0	185.187	-1.055	20	0		AAADRM
C[C@H](NCC(=O)[O-])c1nnnn1C	1603247688	972407525	/nfs/dbraw/zinc/40/75/25/972407525.db2.gz	NGSRRFZJHWASSE-BYPYZUCNSA-N	-1	0	185.187	-1.055	20	0		AAADRM
CS(=O)(=O)CC(=O)C(=O)[O-]	1604913915	972468749	/nfs/dbraw/zinc/46/87/49/972468749.db2.gz	KHOMRFGIBYBMCN-UHFFFAOYSA-N	-1	0	166.154	-1.315	20	0		AAADRM
C[C@H](NC(=O)C(N)=O)C(=O)[O-]	1605041127	972652157	/nfs/dbraw/zinc/65/21/57/972652157.db2.gz	RTTQSQIOEPQKTK-REOHCLBHSA-N	-1	0	160.129	-1.939	20	0		AAADRM
O=C([O-])C(=O)N1C[C@H]2C[C@@]2(O)C1	1605880716	972667894	/nfs/dbraw/zinc/66/78/94/972667894.db2.gz	KPORUAZTICUVIM-CLZZGJSISA-N	-1	0	171.152	-1.336	20	0		AAADRM
O=C([O-])C(=O)N1C[C@@H]2C[C@]2(O)C1	1605880747	972668170	/nfs/dbraw/zinc/66/81/70/972668170.db2.gz	KPORUAZTICUVIM-FFWSUHOLSA-N	-1	0	171.152	-1.336	20	0		AAADRM
O=C([O-])C(=O)N1CCOCN1	1605885646	972674693	/nfs/dbraw/zinc/67/46/93/972674693.db2.gz	CZHGMTQNLYOEPS-UHFFFAOYSA-N	-1	0	160.129	-1.608	20	0		AAADRM
O=C([O-])C(=O)N[C@@H]1C[C@H](O)[C@H](O)C1	1605886284	972680669	/nfs/dbraw/zinc/68/06/69/972680669.db2.gz	WNIHRDGHPYZDHI-ZXFHETKHSA-N	-1	0	189.167	-1.929	20	0		AAADRM
O=C([O-])C(=O)NN1CCCNC1=O	1605891420	972687783	/nfs/dbraw/zinc/68/77/83/972687783.db2.gz	RXUHEEUHVYSAHT-UHFFFAOYSA-N	-1	0	187.155	-1.483	20	0		AAADRM
O=C([O-])C(=O)NC/C=C\CO	1605891576	972689147	/nfs/dbraw/zinc/68/91/47/972689147.db2.gz	WERZOZHBWVPMRY-UPHRSURJSA-N	-1	0	159.141	-1.264	20	0		AAADRM
O=C([O-])C(=O)NC/C=C/CO	1605891575	972689355	/nfs/dbraw/zinc/68/93/55/972689355.db2.gz	WERZOZHBWVPMRY-OWOJBTEDSA-N	-1	0	159.141	-1.264	20	0		AAADRM
O=C([O-])C(=O)NN1CCCC1=O	1605891618	972689399	/nfs/dbraw/zinc/68/93/99/972689399.db2.gz	XYVTZEZQQRNVLJ-UHFFFAOYSA-N	-1	0	172.140	-1.275	20	0		AAADRM
CNC(=O)C(=O)N[C@H](C)CC(=O)[O-]	1604231035	972732379	/nfs/dbraw/zinc/73/23/79/972732379.db2.gz	DJMFVTBWMBZTNI-SCSAIBSYSA-N	-1	0	188.183	-1.288	20	0		AAADRM
CNC(=O)C(=O)NCC(=O)[O-]	1604231455	972735258	/nfs/dbraw/zinc/73/52/58/972735258.db2.gz	SJDQBQCSLPWPPD-UHFFFAOYSA-N	-1	0	160.129	-2.067	20	0		AAADRM
CNC(=O)C(=O)N(C)CCC(=O)[O-]	1604231632	972737646	/nfs/dbraw/zinc/73/76/46/972737646.db2.gz	YNMIJEMUNVMSBR-UHFFFAOYSA-N	-1	0	188.183	-1.335	20	0		AAADRM
Cn1nnc(CNC(=O)CC(=O)[O-])n1	398153558	973075285	/nfs/dbraw/zinc/07/52/85/973075285.db2.gz	OJOVSZWYBSOYPS-UHFFFAOYSA-N	-1	0	199.170	-1.699	20	0		AAADRM
NS(=O)(=O)NC[C@@H](O)CC(=O)[O-]	398363640	973126560	/nfs/dbraw/zinc/12/65/60/973126560.db2.gz	GQZLFGQEFBWCGY-VKHMYHEASA-N	-1	0	198.200	-2.385	20	0		AAADRM
NS(=O)(=O)NC[C@H](O)CC(=O)[O-]	398363598	973126930	/nfs/dbraw/zinc/12/69/30/973126930.db2.gz	GQZLFGQEFBWCGY-GSVOUGTGSA-N	-1	0	198.200	-2.385	20	0		AAADRM
CS(=O)(=O)NC[C@H](O)CC(=O)[O-]	398398404	973134915	/nfs/dbraw/zinc/13/49/15/973134915.db2.gz	VIYHLDGFJWYFDQ-SCSAIBSYSA-N	-1	0	197.212	-1.629	20	0		AAADRM
CS(=O)(=O)NC[C@@H](O)CC(=O)[O-]	398398402	973135019	/nfs/dbraw/zinc/13/50/19/973135019.db2.gz	VIYHLDGFJWYFDQ-BYPYZUCNSA-N	-1	0	197.212	-1.629	20	0		AAADRM
COCC(=O)NC[C@@H](O)CC(=O)[O-]	398405610	973136102	/nfs/dbraw/zinc/13/61/02/973136102.db2.gz	YZSNGKFKVWCNHA-YFKPBYRVSA-N	-1	0	191.183	-1.415	20	0		AAADRM
COCC(=O)NC[C@H](O)CC(=O)[O-]	398405607	973136317	/nfs/dbraw/zinc/13/63/17/973136317.db2.gz	YZSNGKFKVWCNHA-RXMQYKEDSA-N	-1	0	191.183	-1.415	20	0		AAADRM
CO[C@@H](C(=O)[O-])C(=O)N1CCOC1	1604421406	973189538	/nfs/dbraw/zinc/18/95/38/973189538.db2.gz	KCUIMEJHUNOFJQ-RXMQYKEDSA-N	-1	0	189.167	-1.098	20	0		AAADRM
CO[C@H](C(=O)[O-])C(=O)N1CCOC1	1604421411	973189279	/nfs/dbraw/zinc/18/92/79/973189279.db2.gz	KCUIMEJHUNOFJQ-YFKPBYRVSA-N	-1	0	189.167	-1.098	20	0		AAADRM
C#CC(=O)N1C[C@@H](O)C[C@H](C(=O)[O-])C1	401851879	973452537	/nfs/dbraw/zinc/45/25/37/973452537.db2.gz	LKFUFAQVZPRMFJ-BQBZGAKWSA-N	-1	0	197.190	-1.086	20	0		AAADRM
C#CC(=O)N1C[C@@H](C(=O)[O-])C[C@@H](O)C1	401851886	973452679	/nfs/dbraw/zinc/45/26/79/973452679.db2.gz	LKFUFAQVZPRMFJ-NKWVEPMBSA-N	-1	0	197.190	-1.086	20	0		AAADRM
C#CC(=O)N1C[C@H](O)C[C@@H](C(=O)[O-])C1	401851890	973452718	/nfs/dbraw/zinc/45/27/18/973452718.db2.gz	LKFUFAQVZPRMFJ-RNFRBKRXSA-N	-1	0	197.190	-1.086	20	0		AAADRM
C#CC(=O)N1C[C@@H](O)C[C@@H](C(=O)[O-])C1	401851896	973452722	/nfs/dbraw/zinc/45/27/22/973452722.db2.gz	LKFUFAQVZPRMFJ-RQJHMYQMSA-N	-1	0	197.190	-1.086	20	0		AAADRM
CON(C(=O)C(N)=O)[C@@H](C)C(=O)[O-]	1604659044	973818887	/nfs/dbraw/zinc/81/88/87/973818887.db2.gz	ZFKNTEIICAXKGJ-VKHMYHEASA-N	-1	0	190.155	-1.665	20	0		AAADRM
CON(C(=O)C(N)=O)[C@H](C)C(=O)[O-]	1604659043	973819160	/nfs/dbraw/zinc/81/91/60/973819160.db2.gz	ZFKNTEIICAXKGJ-GSVOUGTGSA-N	-1	0	190.155	-1.665	20	0		AAADRM
CON(C)C(=O)CNC(=O)C(=O)[O-]	1604663054	973848886	/nfs/dbraw/zinc/84/88/86/973848886.db2.gz	MVGGSQYTBNULTO-UHFFFAOYSA-N	-1	0	190.155	-1.793	20	0		AAADRM
Cn1nnn(CC(=O)C(=O)[O-])c1=O	1605576983	973852660	/nfs/dbraw/zinc/85/26/60/973852660.db2.gz	RYCJWZNYTYIQFK-UHFFFAOYSA-N	-1	0	186.127	-2.370	20	0		AAADRM
NC(=O)C(=O)N1CCC[C@@H]1C(=O)[O-]	1605626845	973959549	/nfs/dbraw/zinc/95/95/49/973959549.db2.gz	NOHRWLRRGGZWPT-SCSAIBSYSA-N	-1	0	186.167	-1.453	20	0		AAADRM
NC(=O)[C@]1(NCC(=O)[O-])CCOC1	1605627047	973963789	/nfs/dbraw/zinc/96/37/89/973963789.db2.gz	QXNFXMOJQDQASP-ZETCQYMHSA-N	-1	0	188.183	-1.695	20	0		AAADRM
NC(=O)[C@@]1(NCC(=O)[O-])CCOC1	1605627046	973964105	/nfs/dbraw/zinc/96/41/05/973964105.db2.gz	QXNFXMOJQDQASP-SSDOTTSWSA-N	-1	0	188.183	-1.695	20	0		AAADRM
NC(=O)CC(=O)OCC(=O)[O-]	1605627414	973968115	/nfs/dbraw/zinc/96/81/15/973968115.db2.gz	BDAROGRUFDHPEQ-UHFFFAOYSA-N	-1	0	161.113	-1.510	20	0		AAADRM
NC(=O)c1cn(CC(=O)C(=O)[O-])nn1	1605642974	974008416	/nfs/dbraw/zinc/00/84/16/974008416.db2.gz	OXDURLJGBNQBEJ-UHFFFAOYSA-N	-1	0	198.138	-1.969	20	0		AAADRM
NOCCCNC(=O)C(=O)[O-]	1605643294	974012616	/nfs/dbraw/zinc/01/26/16/974012616.db2.gz	PCQTXQACSPPJMC-UHFFFAOYSA-N	-1	0	162.145	-1.532	20	0		AAADRM
O=C(CO)OCC(=O)C(=O)[O-]	1605699201	974124458	/nfs/dbraw/zinc/12/44/58/974124458.db2.gz	QQKVWDBFEWGROU-UHFFFAOYSA-N	-1	0	162.097	-1.824	20	0		AAADRM
O=C([O-])[C@H]1C[C@H](O)[C@@H](O)[C@H](O)C1	250667865	566285572	/nfs/dbraw/zinc/28/55/72/566285572.db2.gz	SOWVWGZSLABJMC-RJYLNQFNSA-N	-1	0	176.168	-1.436	20	0		AAADRM
Cn1cnc(C(=O)Nc2nnn[n-]2)n1	1261217283	1170113175	/nfs/dbraw/zinc/11/31/75/1170113175.db2.gz	FWNBCGYWNAWJFJ-UHFFFAOYSA-N	-1	0	194.158	-1.420	20	0		AAADRM
CO[N-]C(=O)C1(S(N)(=O)=O)CC1	1261504064	1170115466	/nfs/dbraw/zinc/11/54/66/1170115466.db2.gz	VYUVTYQBDRMPHS-UHFFFAOYSA-N	-1	0	194.212	-1.515	20	0		AAADRM
O=c1[n-]c(CNC(CO)CO)n[nH]1	1261544878	1170115622	/nfs/dbraw/zinc/11/56/22/1170115622.db2.gz	IIDQMUDSGSWICM-UHFFFAOYSA-N	-1	0	188.187	-2.047	20	0		AAADRM
O=C1CC(C(=O)NCc2nnn[n-]2)C1	1261849952	1170120532	/nfs/dbraw/zinc/12/05/32/1170120532.db2.gz	UKMGWBCJENSDQI-UHFFFAOYSA-N	-1	0	195.182	-1.205	20	0		AAADRM
O=C([N-]N1CCOC1=O)c1cn[nH]n1	1261842237	1170120839	/nfs/dbraw/zinc/12/08/39/1170120839.db2.gz	QXSFKJDPMYYQBA-UHFFFAOYSA-N	-1	0	197.154	-1.098	20	0		AAADRM
O=C([N-]OCCO)c1cc(=O)[nH]cn1	1261815754	1170121069	/nfs/dbraw/zinc/12/10/69/1170121069.db2.gz	NBIGHQZYCOGZQY-UHFFFAOYSA-N	-1	0	199.166	-1.164	20	0		AAADRM
O=C([N-]N1CCOC1=O)c1nc[nH]n1	1261842121	1170121741	/nfs/dbraw/zinc/12/17/41/1170121741.db2.gz	NGXRGGFQHMQWKI-UHFFFAOYSA-N	-1	0	197.154	-1.098	20	0		AAADRM
CN(C)C(=O)COCc1nnn[n-]1	1262159664	1170124333	/nfs/dbraw/zinc/12/43/33/1170124333.db2.gz	FDCYCBCLCCXAMO-UHFFFAOYSA-N	-1	0	185.187	-1.196	20	0		AAADRM
CCO[N-]C(=O)CNC(=O)CCO	1262483983	1170129983	/nfs/dbraw/zinc/12/99/83/1170129983.db2.gz	SUDFJNRTZHTIOG-UHFFFAOYSA-N	-1	0	190.199	-1.447	20	0		AAADRM
NC(=O)CCNC(=O)c1n[nH]c(=O)[n-]1	1306362306	1170179525	/nfs/dbraw/zinc/17/95/25/1170179525.db2.gz	PUNQQXFORXMYJG-UHFFFAOYSA-N	-1	0	199.170	-1.885	20	0		AAADRM
CNC(=O)CN(C)Cc1n[nH]c(=O)[n-]1	1319947810	1170204920	/nfs/dbraw/zinc/20/49/20/1170204920.db2.gz	NBCFYNJRCRTQJY-UHFFFAOYSA-N	-1	0	199.214	-1.312	20	0		AAADRM
O=C(CC1OCCO1)Nc1nn[nH]n1	1321079906	1170211978	/nfs/dbraw/zinc/21/19/78/1170211978.db2.gz	MDNLAKHTKMFMFL-UHFFFAOYSA-N	-1	0	199.170	-1.099	20	0		AAADRM
COCC(=O)Nn1c(=O)[n-][nH]c1=O	1324619318	1170227652	/nfs/dbraw/zinc/22/76/52/1170227652.db2.gz	XBDIDTWHTFOCIG-UHFFFAOYSA-N	-1	0	188.143	-1.594	20	0		AAADRM
Cn1nc(CN2CCOCC2)[n-]c1=O	1325039901	1170228705	/nfs/dbraw/zinc/22/87/05/1170228705.db2.gz	VBXHICVHXWKRLZ-UHFFFAOYSA-N	-1	0	198.226	-1.059	20	0		AAADRM
CC1(O)CN(C(=O)c2n[nH]c(=O)[n-]2)C1	1325016797	1170229898	/nfs/dbraw/zinc/22/98/98/1170229898.db2.gz	KLYRGSHOHMYUPT-UHFFFAOYSA-N	-1	0	198.182	-1.283	20	0		AAADRM
CC(C)(O)CC(=O)NCc1nnn[n-]1	1324955763	1170230224	/nfs/dbraw/zinc/23/02/24/1170230224.db2.gz	YZNMFMBQODSWOE-UHFFFAOYSA-N	-1	0	199.214	-1.023	20	0		AAADRM
CO[C@](C)(C(N)=O)C(=O)[O-]	1327593805	1170252607	/nfs/dbraw/zinc/25/26/07/1170252607.db2.gz	WBBUCYAEJOKNPK-RXMQYKEDSA-N	-1	0	147.130	-1.039	20	0		AAADRM
CN(CC(N)=O)Cc1n[n-]c(=O)o1	1327573088	1170253176	/nfs/dbraw/zinc/25/31/76/1170253176.db2.gz	LOTWVJHTANFXED-UHFFFAOYSA-N	-1	0	186.171	-1.308	20	0		AAADRM
CO[C@@](C)(C(N)=O)C(=O)[O-]	1327593809	1170253747	/nfs/dbraw/zinc/25/37/47/1170253747.db2.gz	WBBUCYAEJOKNPK-YFKPBYRVSA-N	-1	0	147.130	-1.039	20	0		AAADRM
COCCO[N-]C(=O)C(N)=O	1329804455	1170272134	/nfs/dbraw/zinc/27/21/34/1170272134.db2.gz	OUMKONPOYGUXJE-UHFFFAOYSA-N	-1	0	162.145	-1.834	20	0		AAADRM
NC(=O)C(=O)[N-]OCC1CC1	1329863182	1170274227	/nfs/dbraw/zinc/27/42/27/1170274227.db2.gz	WXJVXNFBTSEFCT-UHFFFAOYSA-N	-1	0	158.157	-1.071	20	0		AAADRM
Cn1nnc([N-]S(C)(=O)=O)n1	1330699039	1170282568	/nfs/dbraw/zinc/28/25/68/1170282568.db2.gz	YEBBXSJHNUUJJA-UHFFFAOYSA-N	-1	0	177.189	-1.418	20	0		AAADRM
O=C(N[C@H]1C[C@H](O)C1)c1n[nH]c(=O)[n-]1	1331152961	1170288397	/nfs/dbraw/zinc/28/83/97/1170288397.db2.gz	QHPUNNMKGNQJLM-JPYJGEKTSA-N	-1	0	198.182	-1.237	20	0		AAADRM
C[C@@H](O)C(=O)N(C)c1nnn[n-]1	1332212430	1170302248	/nfs/dbraw/zinc/30/22/48/1170302248.db2.gz	IJOACNUJJZHVTQ-GSVOUGTGSA-N	-1	0	171.160	-1.457	20	0		AAADRM
CN(C(=O)CO)c1nnn[n-]1	1332212327	1170302787	/nfs/dbraw/zinc/30/27/87/1170302787.db2.gz	FMPCOOODOPNYFO-UHFFFAOYSA-N	-1	0	157.133	-1.845	20	0		AAADRM
CCOCCO[N-]C(=O)C(N)=O	1332352527	1170305035	/nfs/dbraw/zinc/30/50/35/1170305035.db2.gz	JCUZYLZOEYPHCK-UHFFFAOYSA-N	-1	0	176.172	-1.444	20	0		AAADRM
CN(C(=O)C(C)(C)O)c1nnn[n-]1	1332695049	1170309029	/nfs/dbraw/zinc/30/90/29/1170309029.db2.gz	QHPRCTYKVNKOSW-UHFFFAOYSA-N	-1	0	185.187	-1.067	20	0		AAADRM
CN(c1nnn[n-]1)C(=O)[C@H]1C[C@@H](O)C1	1332694191	1170311857	/nfs/dbraw/zinc/31/18/57/1170311857.db2.gz	HWGKYWKYEDWAAD-SYDPRGILSA-N	-1	0	197.198	-1.067	20	0		AAADRM
CO[N-]C(=O)CNC(=O)NCCO	1332912387	1170314461	/nfs/dbraw/zinc/31/44/61/1170314461.db2.gz	GDFMPLJRWNIRFB-UHFFFAOYSA-N	-1	0	191.187	-2.045	20	0		AAADRM
CCNC(=O)COCc1nnn[n-]1	1333148284	1170321348	/nfs/dbraw/zinc/32/13/48/1170321348.db2.gz	GJJCDVOUGRHPES-UHFFFAOYSA-N	-1	0	185.187	-1.148	20	0		AAADRM
CNC(=O)COCc1nnn[n-]1	1333151737	1170321716	/nfs/dbraw/zinc/32/17/16/1170321716.db2.gz	ZMIMJEXXVCDWEV-UHFFFAOYSA-N	-1	0	171.160	-1.538	20	0		AAADRM
CO[N-]C(=O)CNCc1cn(C)nn1	1333519821	1170326108	/nfs/dbraw/zinc/32/61/08/1170326108.db2.gz	OXGRTADALJOALS-UHFFFAOYSA-N	-1	0	199.214	-1.418	20	0		AAADRM
O=C(COCc1nnn[n-]1)NC1CC1	1334035495	1170334613	/nfs/dbraw/zinc/33/46/13/1170334613.db2.gz	XJZRZAPJAMCZIV-UHFFFAOYSA-N	-1	0	197.198	-1.005	20	0		AAADRM
CN(Cc1nc(=O)o[n-]1)C(=O)CO	1334223403	1170339724	/nfs/dbraw/zinc/33/97/24/1170339724.db2.gz	PQRYCVMRDCSIOP-UHFFFAOYSA-N	-1	0	187.155	-1.686	20	0		AAADRM
CO[N-]C(=O)CNC(=O)CCO	1334748275	1170343258	/nfs/dbraw/zinc/34/32/58/1170343258.db2.gz	OIDXUNFDIKTDFL-UHFFFAOYSA-N	-1	0	176.172	-1.837	20	0		AAADRM
CO[N-]C(=O)[C@@]1(O)CCOC1	1334786234	1170344588	/nfs/dbraw/zinc/34/45/88/1170344588.db2.gz	AWMRFPFXROSYJJ-ZCFIWIBFSA-N	-1	0	161.157	-1.185	20	0		AAADRM
CO[N-]C(=O)[C@]1(O)CCOC1	1334786233	1170345408	/nfs/dbraw/zinc/34/54/08/1170345408.db2.gz	AWMRFPFXROSYJJ-LURJTMIESA-N	-1	0	161.157	-1.185	20	0		AAADRM
C[C@H](O)C(=O)N(C)c1nnn[n-]1	1335076807	1170349645	/nfs/dbraw/zinc/34/96/45/1170349645.db2.gz	IJOACNUJJZHVTQ-VKHMYHEASA-N	-1	0	171.160	-1.457	20	0		AAADRM
COC(OC)C(=O)[N-]OCCO	1336007496	1170365006	/nfs/dbraw/zinc/36/50/06/1170365006.db2.gz	JNJGQJWHSUCAHL-UHFFFAOYSA-N	-1	0	179.172	-1.355	20	0		AAADRM
CC(C)[C@@H](NC(=O)C(N)=O)C(=O)[O-]	1591833137	976105065	/nfs/dbraw/zinc/10/50/65/976105065.db2.gz	LKDZEROVCSIVDJ-SCSAIBSYSA-N	-1	0	188.183	-1.303	20	0		AAADRM
COCC(=O)N(C)c1nnn[n-]1	1338076434	1170405378	/nfs/dbraw/zinc/40/53/78/1170405378.db2.gz	OOZJXGIQISXLRX-UHFFFAOYSA-N	-1	0	171.160	-1.191	20	0		AAADRM
Cn1nncc1C(=O)NCC(=O)[O-]	1339388388	1170419119	/nfs/dbraw/zinc/41/91/19/1170419119.db2.gz	IEFKGWRYIBVBHD-UHFFFAOYSA-N	-1	0	184.155	-1.371	20	0		AAADRM
COCC[C@@H](NC(=O)CO)C(=O)[O-]	1339523032	1170420964	/nfs/dbraw/zinc/42/09/64/1170420964.db2.gz	FHBSDLQARROKLE-RXMQYKEDSA-N	-1	0	191.183	-1.415	20	0		AAADRM
COCC[C@H](NC(=O)CO)C(=O)[O-]	1339523034	1170420973	/nfs/dbraw/zinc/42/09/73/1170420973.db2.gz	FHBSDLQARROKLE-YFKPBYRVSA-N	-1	0	191.183	-1.415	20	0		AAADRM
CO[N-]C(=O)CNC(=O)NOC	1340048271	1170424397	/nfs/dbraw/zinc/42/43/97/1170424397.db2.gz	JTUIERUMLZJZIH-UHFFFAOYSA-N	-1	0	177.160	-1.475	20	0		AAADRM
CN(CCC(N)=O)Cc1n[nH]c(=O)[n-]1	1345409954	1170469404	/nfs/dbraw/zinc/46/94/04/1170469404.db2.gz	DOJLOILPWASUSK-UHFFFAOYSA-N	-1	0	199.214	-1.183	20	0		AAADRM
Cn1[n-]c(C(=O)N2CC(O)C2)cc1=O	1347668407	1170495154	/nfs/dbraw/zinc/49/51/54/1170495154.db2.gz	VIHWQDXWGJMZJZ-UHFFFAOYSA-N	-1	0	197.194	-1.058	20	0		AAADRM
CCO[N-]C(=O)Cn1cnc(N)n1	1348512898	1170504315	/nfs/dbraw/zinc/50/43/15/1170504315.db2.gz	FGFFTEQFPNHXKW-UHFFFAOYSA-N	-1	0	185.187	-1.072	20	0		AAADRM
CC(C)OCCO[N-]C(=O)C(N)=O	1348953528	1170505666	/nfs/dbraw/zinc/50/56/66/1170505666.db2.gz	GGANEAHFWQCVMZ-UHFFFAOYSA-N	-1	0	190.199	-1.056	20	0		AAADRM
CCO[N-]C(=O)CNS(N)(=O)=O	1349509664	1170511040	/nfs/dbraw/zinc/51/10/40/1170511040.db2.gz	JNSIDRQOLJDVOU-UHFFFAOYSA-N	-1	0	197.216	-2.153	20	0		AAADRM
CO[N-]C(=O)Cn1cnc(N)n1	1351758024	1170526056	/nfs/dbraw/zinc/52/60/56/1170526056.db2.gz	XRMKOIYGBIFMKG-UHFFFAOYSA-N	-1	0	171.160	-1.462	20	0		AAADRM
O=C(N[C@@H]1CC[C@H]1O)c1n[nH]c(=O)[n-]1	1352121241	1170529966	/nfs/dbraw/zinc/52/99/66/1170529966.db2.gz	WMSYAMGNFCRMIP-QWWZWVQMSA-N	-1	0	198.182	-1.237	20	0		AAADRM
CSCCO[N-]C(=O)C(N)=O	1352230571	1170533169	/nfs/dbraw/zinc/53/31/69/1170533169.db2.gz	ZDPZMKCBRCSUBP-UHFFFAOYSA-N	-1	0	178.213	-1.118	20	0		AAADRM
CO[N-]C(=O)CNCc1cnn(C)n1	1355302728	1170553184	/nfs/dbraw/zinc/55/31/84/1170553184.db2.gz	SZIUNDRLOSPNCP-UHFFFAOYSA-N	-1	0	199.214	-1.418	20	0		AAADRM
CNC(=O)C(=O)NCC(=O)[N-]OC	1356056415	1170556673	/nfs/dbraw/zinc/55/66/73/1170556673.db2.gz	JIKMYYQGDAVGGN-UHFFFAOYSA-N	-1	0	189.171	-2.474	20	0		AAADRM
CNC(=O)NCC(=O)Nc1nn[nH]n1	1444624154	1170568228	/nfs/dbraw/zinc/56/82/28/1170568228.db2.gz	OOLZXKXTMSAKKS-UHFFFAOYSA-N	-1	0	199.174	-1.933	20	0		AAADRM
Cn1nnn(Cc2nnn[n-]2)c1=O	1459189497	1170574730	/nfs/dbraw/zinc/57/47/30/1170574730.db2.gz	NCNSWHVEMZJOLV-UHFFFAOYSA-N	-1	0	182.147	-2.462	20	0		AAADRM
O=C(CCCc1nnn[n-]1)NCCO	1463614395	1170585995	/nfs/dbraw/zinc/58/59/95/1170585995.db2.gz	OQRHAVLCPAHLBI-UHFFFAOYSA-N	-1	0	199.214	-1.369	20	0		AAADRM
O=C(CO)N1CC[C@H](c2nnn[n-]2)C1	1520460574	1170623156	/nfs/dbraw/zinc/62/31/56/1170623156.db2.gz	PNOKGMUBZUPMHW-YFKPBYRVSA-N	-1	0	197.198	-1.492	20	0		AAADRM
O=C(CO)N1CC[C@@H](c2nnn[n-]2)C1	1520460573	1170623234	/nfs/dbraw/zinc/62/32/34/1170623234.db2.gz	PNOKGMUBZUPMHW-RXMQYKEDSA-N	-1	0	197.198	-1.492	20	0		AAADRM
NC1=CCN(C(=O)c2n[nH]c(=O)[n-]2)N1	1559031102	1170653378	/nfs/dbraw/zinc/65/33/78/1170653378.db2.gz	RYFVRIQCDAIUKE-UHFFFAOYSA-N	-1	0	196.170	-1.729	20	0		AAADRM
O=C(CC1COC1)NCc1nnn[n-]1	1565584546	1170667158	/nfs/dbraw/zinc/66/71/58/1170667158.db2.gz	ZOHIDCQSEGVYPK-UHFFFAOYSA-N	-1	0	197.198	-1.148	20	0		AAADRM
Nc1ccnn1CC(=O)NCC(=O)[O-]	1574806301	1170685242	/nfs/dbraw/zinc/68/52/42/1170685242.db2.gz	ZXYBAEVVRABFKP-UHFFFAOYSA-N	-1	0	198.182	-1.334	20	0		AAADRM
NOCC(=O)[N-]OCCO	1580359159	1170754008	/nfs/dbraw/zinc/75/40/08/1170754008.db2.gz	MVPYXWWTODNRCS-UHFFFAOYSA-N	-1	0	150.134	-2.083	20	0		AAADRM
O=C(N[C@H]1CNOC1)c1n[nH]c(=O)[n-]1	1580753825	1170762228	/nfs/dbraw/zinc/76/22/28/1170762228.db2.gz	BOOJPWTYHSRJNI-VKHMYHEASA-N	-1	0	199.170	-1.857	20	0		AAADRM
O=C(CO)NCc1n[nH]c(=O)[n-]1	1587727299	1170768711	/nfs/dbraw/zinc/76/87/11/1170768711.db2.gz	QTYXCHMTCKQZFZ-UHFFFAOYSA-N	-1	0	172.144	-1.881	20	0		AAADRM
NC(=O)CN1C[C@@H](F)C[C@H]1C(=O)[O-]	1601152819	1170773007	/nfs/dbraw/zinc/77/30/07/1170773007.db2.gz	SRHZTFLDXHKWKS-WHFBIAKZSA-N	-1	0	190.174	-1.031	20	0		AAADRM
NC(=O)CC(=O)NC[C@H](F)C(=O)[O-]	1601146412	1170773121	/nfs/dbraw/zinc/77/31/21/1170773121.db2.gz	SXQHTXRZADNYPE-VKHMYHEASA-N	-1	0	192.146	-1.599	20	0		AAADRM
Cn1nnn(C[C@@H](F)C(=O)[O-])c1=O	1601044637	1170773222	/nfs/dbraw/zinc/77/32/22/1170773222.db2.gz	ISLWTSRLTVWPAT-GSVOUGTGSA-N	-1	0	190.134	-1.601	20	0		AAADRM
O=C(CO)N[C@H](CF)C(=O)[O-]	1601330186	1170773308	/nfs/dbraw/zinc/77/33/08/1170773308.db2.gz	POEGGOGZPCSKRV-GSVOUGTGSA-N	-1	0	165.120	-1.482	20	0		AAADRM
NC1=CCN(C(=O)[C@H]2C[C@H]2C(=O)[O-])N1	1601178747	1170773445	/nfs/dbraw/zinc/77/34/45/1170773445.db2.gz	XKPMFDUTMQGAOM-CRCLSJGQSA-N	-1	0	197.194	-1.146	20	0		AAADRM
NC(=O)C(=O)N[C@H](CCF)C(=O)[O-]	1601137303	1170773476	/nfs/dbraw/zinc/77/34/76/1170773476.db2.gz	MXEHJVWHCZNVNH-GSVOUGTGSA-N	-1	0	192.146	-1.599	20	0		AAADRM
O=C(CO)N[C@@H](CF)C(=O)[O-]	1601330187	1170773631	/nfs/dbraw/zinc/77/36/31/1170773631.db2.gz	POEGGOGZPCSKRV-VKHMYHEASA-N	-1	0	165.120	-1.482	20	0		AAADRM
O=C(CO)N[C@H]1CC[C@H]1C(=O)[O-]	1601330173	1170773641	/nfs/dbraw/zinc/77/36/41/1170773641.db2.gz	OWASNICPWXXBRL-UHNVWZDZSA-N	-1	0	173.168	-1.042	20	0		AAADRM
Cn1nnn(C[C@H](F)C(=O)[O-])c1=O	1601044638	1170773865	/nfs/dbraw/zinc/77/38/65/1170773865.db2.gz	ISLWTSRLTVWPAT-VKHMYHEASA-N	-1	0	190.134	-1.601	20	0		AAADRM
NC(=O)CC(=O)N1CC[C@@H]1C(=O)[O-]	1601146056	1170774033	/nfs/dbraw/zinc/77/40/33/1170774033.db2.gz	PBFVRHUPBSNYJX-SCSAIBSYSA-N	-1	0	186.167	-1.453	20	0		AAADRM
O=C(CO)NC[C@H](F)C(=O)[O-]	1601330046	1170774139	/nfs/dbraw/zinc/77/41/39/1170774139.db2.gz	IIXQDPACOUMSMD-VKHMYHEASA-N	-1	0	165.120	-1.482	20	0		AAADRM
NOCC(=O)N[C@H]1CC[C@H]1C(=O)[O-]	1601191559	1170774213	/nfs/dbraw/zinc/77/42/13/1170774213.db2.gz	AQPVLZGDSXVIBU-UHNVWZDZSA-N	-1	0	188.183	-1.144	20	0		AAADRM
O=C(NCCO)NC[C@H](F)C(=O)[O-]	1601503833	1170774278	/nfs/dbraw/zinc/77/42/78/1170774278.db2.gz	CFBCMDCHIUQIKH-BYPYZUCNSA-N	-1	0	194.162	-1.299	20	0		AAADRM
NC(=O)Cn1nnc(CCC(=O)[O-])n1	1601154792	1170774284	/nfs/dbraw/zinc/77/42/84/1170774284.db2.gz	WTODOMMBJGRNNX-UHFFFAOYSA-N	-1	0	199.170	-1.824	20	0		AAADRM
Nc1cnc(C(=O)NCC(=O)[O-])cn1	1601218123	1170774472	/nfs/dbraw/zinc/77/44/72/1170774472.db2.gz	FTNCYLFGOMCWLN-UHFFFAOYSA-N	-1	0	196.166	-1.127	20	0		AAADRM
NC(=O)C(=O)NC[C@H](F)C(=O)[O-]	1601136823	1170774646	/nfs/dbraw/zinc/77/46/46/1170774646.db2.gz	GLDRHIGBKYEAFB-REOHCLBHSA-N	-1	0	178.119	-1.989	20	0		AAADRM
O=C(CCF)N[C@H](CO)C(=O)[O-]	1601276687	1170774680	/nfs/dbraw/zinc/77/46/80/1170774680.db2.gz	ROQVVHHGRGKFFR-SCSAIBSYSA-N	-1	0	179.147	-1.092	20	0		AAADRM
NC(=O)CC(=O)N[C@@H](CO)C(=O)[O-]	1601146942	1170774791	/nfs/dbraw/zinc/77/47/91/1170774791.db2.gz	WEZVOACDLTZLCT-VKHMYHEASA-N	-1	0	190.155	-2.577	20	0		AAADRM
O=C(CO)NCC[C@H](O)C(=O)[O-]	1601330071	1170774959	/nfs/dbraw/zinc/77/49/59/1170774959.db2.gz	JTJXBYCHBGJZTJ-BYPYZUCNSA-N	-1	0	177.156	-2.070	20	0		AAADRM
NC(=O)CC(=O)N1CC[C@H]1C(=O)[O-]	1601146051	1170775187	/nfs/dbraw/zinc/77/51/87/1170775187.db2.gz	PBFVRHUPBSNYJX-BYPYZUCNSA-N	-1	0	186.167	-1.453	20	0		AAADRM
NC(=O)C1(n2cc(C(=O)[O-])nn2)CC1	1601141067	1170775233	/nfs/dbraw/zinc/77/52/33/1170775233.db2.gz	NEAXAXGBBAGTFA-UHFFFAOYSA-N	-1	0	196.166	-1.049	20	0		AAADRM
Cn1nnnc1N1CC(O)(C(=O)[O-])C1	1601046003	1170775369	/nfs/dbraw/zinc/77/53/69/1170775369.db2.gz	JBBSZBDBBKCQFZ-UHFFFAOYSA-N	-1	0	199.170	-2.154	20	0		AAADRM
Cn1[nH]cnc1=NC(=O)CC(=O)[O-]	1601039776	1170775405	/nfs/dbraw/zinc/77/54/05/1170775405.db2.gz	PJLNNLGIQWPLRO-UHFFFAOYSA-N	-1	0	184.155	-1.350	20	0		AAADRM
NC(=O)C1(NC(=O)CC(=O)[O-])CC1	1601139402	1170775596	/nfs/dbraw/zinc/77/55/96/1170775596.db2.gz	UAWYNZRRJUZHAP-UHFFFAOYSA-N	-1	0	186.167	-1.405	20	0		AAADRM
NC(=O)Cn1cnc(C(=O)[O-])cc1=O	1601154843	1170775606	/nfs/dbraw/zinc/77/56/06/1170775606.db2.gz	ZBAQBDJBJKLTRK-UHFFFAOYSA-N	-1	0	197.150	-1.573	20	0		AAADRM
Cn1nnn(CCC(=O)[O-])c1=O	1601044666	1170775712	/nfs/dbraw/zinc/77/57/12/1170775712.db2.gz	JVNRYSUICJKNPN-UHFFFAOYSA-N	-1	0	172.144	-1.549	20	0		AAADRM
NC(=O)CC(=O)N[C@H](CO)C(=O)[O-]	1601146937	1170775742	/nfs/dbraw/zinc/77/57/42/1170775742.db2.gz	WEZVOACDLTZLCT-GSVOUGTGSA-N	-1	0	190.155	-2.577	20	0		AAADRM
O=C(CCF)N[C@@H](CO)C(=O)[O-]	1601276686	1170775865	/nfs/dbraw/zinc/77/58/65/1170775865.db2.gz	ROQVVHHGRGKFFR-BYPYZUCNSA-N	-1	0	179.147	-1.092	20	0		AAADRM
NC(=O)C(=O)N[C@H](C(=O)[O-])C1CC1	1601137441	1170775884	/nfs/dbraw/zinc/77/58/84/1170775884.db2.gz	RBULCBOBAFYNGY-BYPYZUCNSA-N	-1	0	186.167	-1.549	20	0		AAADRM
NC(=O)COC(=O)C1(C(=O)[O-])CC1	1601152926	1170776049	/nfs/dbraw/zinc/77/60/49/1170776049.db2.gz	XETCKVNMAQNWDZ-UHFFFAOYSA-N	-1	0	187.151	-1.120	20	0		AAADRM
NOCC(=O)NC[C@H](F)C(=O)[O-]	1601191716	1170776061	/nfs/dbraw/zinc/77/60/61/1170776061.db2.gz	FTJVWTOKBYVKTI-VKHMYHEASA-N	-1	0	180.135	-1.584	20	0		AAADRM
NC(=O)C(=O)NC[C@H]1C[C@H]1C(=O)[O-]	1601137689	1170776136	/nfs/dbraw/zinc/77/61/36/1170776136.db2.gz	WBKHPRDBJUGMJI-QWWZWVQMSA-N	-1	0	186.167	-1.691	20	0		AAADRM
NC(=O)C(=O)N[C@@H](CCF)C(=O)[O-]	1601137304	1170776161	/nfs/dbraw/zinc/77/61/61/1170776161.db2.gz	MXEHJVWHCZNVNH-VKHMYHEASA-N	-1	0	192.146	-1.599	20	0		AAADRM
O=C(CO)NC[C@H]1C[C@H]1C(=O)[O-]	1601329978	1170776171	/nfs/dbraw/zinc/77/61/71/1170776171.db2.gz	FAFRLQOOJJIHBF-RFZPGFLSSA-N	-1	0	173.168	-1.184	20	0		AAADRM
NC(=O)C(=O)N[C@@H](C(=O)[O-])C1CC1	1601137442	1170776188	/nfs/dbraw/zinc/77/61/88/1170776188.db2.gz	RBULCBOBAFYNGY-SCSAIBSYSA-N	-1	0	186.167	-1.549	20	0		AAADRM
O=C([O-])CC(=O)NOCCO	1601888205	1170776623	/nfs/dbraw/zinc/77/66/23/1170776623.db2.gz	OGKXTCAULCWTCN-UHFFFAOYSA-N	-1	0	163.129	-1.499	20	0		AAADRM
O=C([O-])CC(=O)NCCn1cnnn1	1601888752	1170776642	/nfs/dbraw/zinc/77/66/42/1170776642.db2.gz	QEWRAOWCLQCPFK-UHFFFAOYSA-N	-1	0	199.170	-1.736	20	0		AAADRM
O=C([O-])CC(=O)N1CCOCCN1	1601886213	1170777070	/nfs/dbraw/zinc/77/70/70/1170777070.db2.gz	BAPXLMYFSGLNFD-UHFFFAOYSA-N	-1	0	188.183	-1.176	20	0		AAADRM
O=C([O-])CC(=O)NN1CCOC1=O	1601888037	1170778529	/nfs/dbraw/zinc/77/85/29/1170778529.db2.gz	HYVWUANEOJPCHQ-UHFFFAOYSA-N	-1	0	188.139	-1.056	20	0		AAADRM
O=C([O-])CC(=O)N1CCOCN1	1601886788	1170779148	/nfs/dbraw/zinc/77/91/48/1170779148.db2.gz	ILTAVECLVIOFMC-UHFFFAOYSA-N	-1	0	174.156	-1.218	20	0		AAADRM
O=C([O-])CNS(=O)(=O)N1CCC1	1602075167	1170779922	/nfs/dbraw/zinc/77/99/22/1170779922.db2.gz	IIQJCMNGKAFVDY-UHFFFAOYSA-N	-1	0	194.212	-1.389	20	0		AAADRM
CC(C)(CNC(=O)C(N)=O)C(=O)[O-]	1603620850	1170787650	/nfs/dbraw/zinc/78/76/50/1170787650.db2.gz	UYXGKUDUQMCXIG-UHFFFAOYSA-N	-1	0	188.183	-1.301	20	0		AAADRM
C[C@@H](O)C(=O)NC[C@@H](O)CC(=O)[O-]	1604377596	1170788262	/nfs/dbraw/zinc/78/82/62/1170788262.db2.gz	GRIRLDCYDDMHJF-UHNVWZDZSA-N	-1	0	191.183	-1.681	20	0		AAADRM
C[C@H](O)C(=O)NC[C@H](O)CC(=O)[O-]	1604377588	1170788375	/nfs/dbraw/zinc/78/83/75/1170788375.db2.gz	GRIRLDCYDDMHJF-CRCLSJGQSA-N	-1	0	191.183	-1.681	20	0		AAADRM
C[C@@H](O)C(=O)NC[C@H](O)CC(=O)[O-]	1604377595	1170788414	/nfs/dbraw/zinc/78/84/14/1170788414.db2.gz	GRIRLDCYDDMHJF-RFZPGFLSSA-N	-1	0	191.183	-1.681	20	0		AAADRM
C[C@@H](O)C(=O)NC[C@H](F)C(=O)[O-]	1604379615	1170788759	/nfs/dbraw/zinc/78/87/59/1170788759.db2.gz	VFWHNLURFRDFNY-DMTCNVIQSA-N	-1	0	179.147	-1.094	20	0		AAADRM
C[C@H](O)Cn1nnc(CC(=O)[O-])n1	1604387498	1170788788	/nfs/dbraw/zinc/78/87/88/1170788788.db2.gz	QLHJABVVOBZYNT-BYPYZUCNSA-N	-1	0	186.171	-1.319	20	0		AAADRM
C[C@@H](O)Cn1nnc(CC(=O)[O-])n1	1604387499	1170788910	/nfs/dbraw/zinc/78/89/10/1170788910.db2.gz	QLHJABVVOBZYNT-SCSAIBSYSA-N	-1	0	186.171	-1.319	20	0		AAADRM
CC1(C(=O)[O-])CN(C(=O)C(N)=O)C1	1604502201	1170789376	/nfs/dbraw/zinc/78/93/76/1170789376.db2.gz	RKCBMGUBODBSNL-UHFFFAOYSA-N	-1	0	186.167	-1.595	20	0		AAADRM
C[C@H](O)C(=O)NC[C@@H](O)CC(=O)[O-]	1604377598	1170790122	/nfs/dbraw/zinc/79/01/22/1170790122.db2.gz	GRIRLDCYDDMHJF-WHFBIAKZSA-N	-1	0	191.183	-1.681	20	0		AAADRM
C[C@H](O)C(=O)NC[C@H](F)C(=O)[O-]	1604379625	1170790312	/nfs/dbraw/zinc/79/03/12/1170790312.db2.gz	VFWHNLURFRDFNY-IMJSIDKUSA-N	-1	0	179.147	-1.094	20	0		AAADRM
CN(CCCC(=O)[O-])C(=O)C(N)=O	1606114671	1170793311	/nfs/dbraw/zinc/79/33/11/1170793311.db2.gz	GWFVGOISEGXJKW-UHFFFAOYSA-N	-1	0	188.183	-1.205	20	0		AAADRM
NC(=O)C(=O)NC1(C(=O)[O-])CCC1	1608226651	1170795189	/nfs/dbraw/zinc/79/51/89/1170795189.db2.gz	BLAOWKDMSVSUBW-UHFFFAOYSA-N	-1	0	186.167	-1.405	20	0		AAADRM
NC(=O)C(=O)N[C@H](CF)C(=O)[O-]	1608227513	1170795219	/nfs/dbraw/zinc/79/52/19/1170795219.db2.gz	UASHCYLTFVJVEY-UWTATZPHSA-N	-1	0	178.119	-1.989	20	0		AAADRM
NC(=O)C(=O)N1CC[C@H]1C(=O)[O-]	1608227447	1170795423	/nfs/dbraw/zinc/79/54/23/1170795423.db2.gz	QULXUVMWIYFTTR-VKHMYHEASA-N	-1	0	172.140	-1.843	20	0		AAADRM
NC(=O)C(=O)N1CC[C@@H]1C(=O)[O-]	1608227446	1170795444	/nfs/dbraw/zinc/79/54/44/1170795444.db2.gz	QULXUVMWIYFTTR-GSVOUGTGSA-N	-1	0	172.140	-1.843	20	0		AAADRM
CN(C[C@H](O)CO)C(=O)CC(=O)[O-]	1606143400	1170795924	/nfs/dbraw/zinc/79/59/24/1170795924.db2.gz	WKUMLAPYWUQTHO-YFKPBYRVSA-N	-1	0	191.183	-1.727	20	0		AAADRM
NC(=O)C(=O)NC1(CC(=O)[O-])CC1	1608227452	1170796017	/nfs/dbraw/zinc/79/60/17/1170796017.db2.gz	RCSMIDLNCYHGIM-UHFFFAOYSA-N	-1	0	186.167	-1.405	20	0		AAADRM
COC[C@@H](C(N)=O)N(C)CC(=O)[O-]	1606936993	1170796114	/nfs/dbraw/zinc/79/61/14/1170796114.db2.gz	KXBJHRHPJPMRJU-YFKPBYRVSA-N	-1	0	190.199	-1.497	20	0		AAADRM
C[C@H](O)C(=O)NC[C@H](O)C(=O)[O-]	1607461964	1170796207	/nfs/dbraw/zinc/79/62/07/1170796207.db2.gz	GLHGUDZTPQYVQX-IMJSIDKUSA-N	-1	0	177.156	-2.071	20	0		AAADRM
NC(=O)C(=O)N[C@@H](CF)C(=O)[O-]	1608227512	1170796557	/nfs/dbraw/zinc/79/65/57/1170796557.db2.gz	UASHCYLTFVJVEY-REOHCLBHSA-N	-1	0	178.119	-1.989	20	0		AAADRM
NC(=O)C(=O)N(CC(=O)[O-])C1CC1	1608227358	1170796565	/nfs/dbraw/zinc/79/65/65/1170796565.db2.gz	NOAVIFGEDWJFDB-UHFFFAOYSA-N	-1	0	186.167	-1.453	20	0		AAADRM
Cn1nnn(CC2(C(=O)[O-])CC2)c1=O	1608169590	1170796746	/nfs/dbraw/zinc/79/67/46/1170796746.db2.gz	XSHANSXTQGIRSB-UHFFFAOYSA-N	-1	0	198.182	-1.158	20	0		AAADRM
NC(=O)C(=O)N[C@@H]1CC=C(C(=O)[O-])C1	1608227400	1170796904	/nfs/dbraw/zinc/79/69/04/1170796904.db2.gz	OYQMLMOTXBWQOV-RXMQYKEDSA-N	-1	0	198.178	-1.239	20	0		AAADRM
CN1CN(C(=O)CC(=O)[O-])CC1=O	1606252407	1170797125	/nfs/dbraw/zinc/79/71/25/1170797125.db2.gz	LIEBZQWBCDGNCG-UHFFFAOYSA-N	-1	0	186.167	-1.281	20	0		AAADRM
NC(=O)C(=O)N[C@H]1CC=C(C(=O)[O-])C1	1608227401	1170797442	/nfs/dbraw/zinc/79/74/42/1170797442.db2.gz	OYQMLMOTXBWQOV-YFKPBYRVSA-N	-1	0	198.178	-1.239	20	0		AAADRM
C[C@H](NC(=O)[C@H]1CC(=O)N1)C(=O)[O-]	1607454858	1170797601	/nfs/dbraw/zinc/79/76/01/1170797601.db2.gz	FSAGJZGOUBPQHT-IUYQGCFVSA-N	-1	0	186.167	-1.536	20	0		AAADRM
NC(=O)C(=O)NCCCCC(=O)[O-]	1608227241	1170797635	/nfs/dbraw/zinc/79/76/35/1170797635.db2.gz	LXMQOYKTJMSJFO-UHFFFAOYSA-N	-1	0	188.183	-1.157	20	0		AAADRM
NC(=O)C(=O)NC1CC(C(=O)[O-])C1	1608227337	1170797691	/nfs/dbraw/zinc/79/76/91/1170797691.db2.gz	MSUOIKQAAUZEPJ-UHFFFAOYSA-N	-1	0	186.167	-1.549	20	0		AAADRM
C[C@H](NC(=O)[C@@H]1CC(=O)N1)C(=O)[O-]	1607454857	1170798164	/nfs/dbraw/zinc/79/81/64/1170798164.db2.gz	FSAGJZGOUBPQHT-IMJSIDKUSA-N	-1	0	186.167	-1.536	20	0		AAADRM
O=C1C[C@@H](C(=O)NC2(C(=O)[O-])CC2)N1	1609031956	1170799123	/nfs/dbraw/zinc/79/91/23/1170799123.db2.gz	SFMKLXSXFGBZLG-BYPYZUCNSA-N	-1	0	198.178	-1.392	20	0		AAADRM
O=C([O-])CC(=O)N1CC(CO)C1	1608663771	1170799191	/nfs/dbraw/zinc/79/91/91/1170799191.db2.gz	NNPSGJIPAWMXGF-UHFFFAOYSA-N	-1	0	173.168	-1.088	20	0		AAADRM
O=C([O-])CCNC(=O)[C@H]1CC(=O)N1	1608726818	1170799257	/nfs/dbraw/zinc/79/92/57/1170799257.db2.gz	IHHQFQZCGDRNJD-SCSAIBSYSA-N	-1	0	186.167	-1.534	20	0		AAADRM
O=C1C[C@@H](C(=O)N2CC[C@H]2C(=O)[O-])N1	1609031566	1170799343	/nfs/dbraw/zinc/79/93/43/1170799343.db2.gz	IPBDNUVBDOOPTQ-WHFBIAKZSA-N	-1	0	198.178	-1.440	20	0		AAADRM
O=C1C[C@H](C(=O)N2CC[C@@H]2C(=O)[O-])N1	1609031564	1170799392	/nfs/dbraw/zinc/79/93/92/1170799392.db2.gz	IPBDNUVBDOOPTQ-RFZPGFLSSA-N	-1	0	198.178	-1.440	20	0		AAADRM
O=C([O-])[C@H]1CCN1C(=O)CO	1608638886	1170799975	/nfs/dbraw/zinc/79/99/75/1170799975.db2.gz	KCKRHFGIAGYRNQ-SCSAIBSYSA-N	-1	0	159.141	-1.336	20	0		AAADRM
O=C([O-])CNC(=O)[C@@H]1COC(=O)N1	1608754493	1170800011	/nfs/dbraw/zinc/80/00/11/1170800011.db2.gz	JBKNCEJKUWSFCP-VKHMYHEASA-N	-1	0	188.139	-1.704	20	0		AAADRM
O=C([O-])[C@@H](F)CN1C(=O)CNC1=O	1608800436	1170800254	/nfs/dbraw/zinc/80/02/54/1170800254.db2.gz	VOZSAKUBBLOAHH-VKHMYHEASA-N	-1	0	190.130	-1.039	20	0		AAADRM
NC(=O)COC(=O)COCC(=O)[O-]	1608235922	1170800267	/nfs/dbraw/zinc/80/02/67/1170800267.db2.gz	ZUGAFVGZWYTNBA-UHFFFAOYSA-N	-1	0	191.139	-1.884	20	0		AAADRM
O=C(CO)OCCCC(=O)C(=O)[O-]	1608346225	1170800501	/nfs/dbraw/zinc/80/05/01/1170800501.db2.gz	WQBULQGDFFXDNE-UHFFFAOYSA-N	-1	0	190.151	-1.044	20	0		AAADRM
O=C1C[C@@H](C(=O)N2CC[C@@H]2C(=O)[O-])N1	1609031563	1170800844	/nfs/dbraw/zinc/80/08/44/1170800844.db2.gz	IPBDNUVBDOOPTQ-CRCLSJGQSA-N	-1	0	198.178	-1.440	20	0		AAADRM
NC(=O)[C@H]1C[C@H]1C(=O)NCC(=O)[O-]	1608240957	1170800899	/nfs/dbraw/zinc/80/08/99/1170800899.db2.gz	ORKDTJCPSJJHIC-IUYQGCFVSA-N	-1	0	186.167	-1.691	20	0		AAADRM
O=C([O-])CCc1nnn(CCO)n1	1608742515	1170801235	/nfs/dbraw/zinc/80/12/35/1170801235.db2.gz	OHGQWYXGCGKWIZ-UHFFFAOYSA-N	-1	0	186.171	-1.317	20	0		AAADRM
O=C([O-])CCNC(=O)[C@@H]1CC(=O)N1	1608726817	1170801332	/nfs/dbraw/zinc/80/13/32/1170801332.db2.gz	IHHQFQZCGDRNJD-BYPYZUCNSA-N	-1	0	186.167	-1.534	20	0		AAADRM
O=C(CO)N[C@H]1CCO[C@H]1C(=O)[O-]	1608342841	1170801434	/nfs/dbraw/zinc/80/14/34/1170801434.db2.gz	ISVZEUMDCYALGI-UJURSFKZSA-N	-1	0	189.167	-1.663	20	0		AAADRM
O=C([O-])c1cc(=O)n(CCO)cn1	1608832726	1170801527	/nfs/dbraw/zinc/80/15/27/1170801527.db2.gz	BUIMUURAOOJYBM-UHFFFAOYSA-N	-1	0	184.151	-1.066	20	0		AAADRM
O=C1C[C@H](C(=O)NC2(C(=O)[O-])CC2)N1	1609031957	1170802021	/nfs/dbraw/zinc/80/20/21/1170802021.db2.gz	SFMKLXSXFGBZLG-SCSAIBSYSA-N	-1	0	198.178	-1.392	20	0		AAADRM
O=C1C[C@H](C(=O)N2CC[C@H]2C(=O)[O-])N1	1609031565	1170802036	/nfs/dbraw/zinc/80/20/36/1170802036.db2.gz	IPBDNUVBDOOPTQ-UHNVWZDZSA-N	-1	0	198.178	-1.440	20	0		AAADRM
O=C([O-])[C@@H]1CCN1C(=O)CO	1608638885	1170802045	/nfs/dbraw/zinc/80/20/45/1170802045.db2.gz	KCKRHFGIAGYRNQ-BYPYZUCNSA-N	-1	0	159.141	-1.336	20	0		AAADRM
O=C([O-])CCNC(=O)C1(O)COC1	1608726902	1170802181	/nfs/dbraw/zinc/80/21/81/1170802181.db2.gz	TWDFNQVIBIPABU-UHFFFAOYSA-N	-1	0	189.167	-1.661	20	0		AAADRM
CNC(=O)CC(=O)OCC(=O)[O-]	1610139600	1170804142	/nfs/dbraw/zinc/80/41/42/1170804142.db2.gz	VGXQPQPKXVYANE-UHFFFAOYSA-N	-1	0	175.140	-1.250	20	0		AAADRM
COC(OC)C(=O)NCC(=O)[O-]	692629849	976530065	/nfs/dbraw/zinc/53/00/65/976530065.db2.gz	CBNYJIIMYFZPNC-UHFFFAOYSA-N	-1	0	177.156	-1.194	20	0		AAADRM
Cn1nncc1C(=O)Nc1nnn[n-]1	1629822010	1170844481	/nfs/dbraw/zinc/84/44/81/1170844481.db2.gz	KKOBDPKFANSMQF-UHFFFAOYSA-N	-1	0	194.158	-1.420	20	0		AAADRM
O=C(c1n[nH]c(=O)[n-]1)N1CC[C@H](O)C1	1638477484	1170854969	/nfs/dbraw/zinc/85/49/69/1170854969.db2.gz	OKZPFTKUKGFLRI-BYPYZUCNSA-N	-1	0	198.182	-1.283	20	0		AAADRM
CNC(=O)CNC(=O)c1n[nH]c(=O)[n-]1	1641139069	1170858242	/nfs/dbraw/zinc/85/82/42/1170858242.db2.gz	NTKXGEQQYGBTFA-UHFFFAOYSA-N	-1	0	199.170	-2.014	20	0		AAADRM
O=C(N[C@H]1C[C@@H](O)C1)c1n[nH]c(=O)[n-]1	1641644585	1170861344	/nfs/dbraw/zinc/86/13/44/1170861344.db2.gz	QHPUNNMKGNQJLM-ZXZARUISSA-N	-1	0	198.182	-1.237	20	0		AAADRM
CN(C(=O)CCC(N)=O)c1nnn[n-]1	1647843965	1170884043	/nfs/dbraw/zinc/88/40/43/1170884043.db2.gz	BZKRYPCGPSGKOR-UHFFFAOYSA-N	-1	0	198.186	-1.572	20	0		AAADRM
O=C(CO)NC1(c2nnn[n-]2)CCC1	1651218253	1170890489	/nfs/dbraw/zinc/89/04/89/1170890489.db2.gz	HKTXBRKCTIOWQE-UHFFFAOYSA-N	-1	0	197.198	-1.313	20	0		AAADRM