smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCn1nnnc1-c1ccncc1[O-]	685938594	537812498	/nfs/dbraw/zinc/81/24/98/537812498.db2.gz	WWIMOCKNOSUQEV-UHFFFAOYSA-N	-1	1	191.194	0.461	40	0		ACABMM
CC(C)Oc1cnc[n-]c1=O	685936443	537813555	/nfs/dbraw/zinc/81/35/55/537813555.db2.gz	XYDDFFYXWDRCTB-UHFFFAOYSA-N	-1	1	154.169	0.969	40	0		ACABMM
c1csc(CNc2nn[n-]n2)c1	512885	1423964004	/nfs/dbraw/zinc/96/40/04/1423964004.db2.gz	AMMVDAFVNNYHQM-UHFFFAOYSA-N	-1	1	181.224	0.873	40	0		ACABMM
c1ccc(CNc2nn[n-]n2)cc1	5053133	1424104134	/nfs/dbraw/zinc/10/41/34/1424104134.db2.gz	XONYMCKGFMQQFX-UHFFFAOYSA-N	-1	1	175.195	0.812	40	0		ACABMM
c1ccc(COCc2nnn[n-]2)cc1	95249537	1424413934	/nfs/dbraw/zinc/41/39/34/1424413934.db2.gz	HBSPQKMEQWENCL-UHFFFAOYSA-N	-1	1	190.206	0.917	40	0		ACABMM
Cc1ccc(-c2nnn[n-]2)nc1	64219864	1424848640	/nfs/dbraw/zinc/84/86/40/1424848640.db2.gz	GCWJZPIYCFBBHX-UHFFFAOYSA-N	-1	1	161.168	0.570	40	0		ACABMM
c1cc(CNc2nn[n-]n2)cs1	7602225	1425416988	/nfs/dbraw/zinc/41/69/88/1425416988.db2.gz	JERQVNWVNANLNJ-UHFFFAOYSA-N	-1	1	181.224	0.873	40	0		ACABMM
c1coc(CNc2nn[n-]n2)c1	7602084	1427302388	/nfs/dbraw/zinc/30/23/88/1427302388.db2.gz	FZFFHGUCXDFODZ-UHFFFAOYSA-N	-1	1	165.156	0.405	40	0		ACABMM
c1ccc(Nc2nn[n-]n2)cc1	4058688	1428972871	/nfs/dbraw/zinc/97/28/71/1428972871.db2.gz	JJGVUQXLNNGWPZ-UHFFFAOYSA-N	-1	1	161.168	0.943	40	0		ACABMM
CC(C)(C)C(=O)C[P@](=O)([O-])O	1572445	560182320	/nfs/dbraw/zinc/18/23/20/560182320.db2.gz	DGPQZGOPASHPGB-UHFFFAOYSA-N	-1	1	180.140	0.779	40	0	in-vitro	ACABMM
CC(C)C(=O)C[P@](=O)([O-])O	1572444	560182393	/nfs/dbraw/zinc/18/23/93/560182393.db2.gz	UJBOAPQQVIKFHR-UHFFFAOYSA-N	-1	1	166.113	0.389	40	0	in-vitro	ACABMM
Cc1c([O-])cc(C[C@H](C)O)oc1=O	14455548	560221813	/nfs/dbraw/zinc/22/18/13/560221813.db2.gz	GGKULMZJHUQCEJ-YFKPBYRVSA-N	-1	1	184.191	0.577	40	0	biogenic,in-vitro	ACABMM
CCCCCc1nnn[n-]1	6397418	1429707841	/nfs/dbraw/zinc/70/78/41/1429707841.db2.gz	OKIYPFZZDQLNMP-UHFFFAOYSA-N	-1	1	140.190	0.932	40	0		ACABMM
Cc1c([O-])cc(C[C@@H](C)O)oc1=O	14455547	572004419	/nfs/dbraw/zinc/00/44/19/572004419.db2.gz	GGKULMZJHUQCEJ-RXMQYKEDSA-N	-1	1	184.191	0.577	40	0	biogenic,in-vitro	ACABMM
CCC1C(=O)N(C)N=C1C(=O)[O-]	45930255	572245414	/nfs/dbraw/zinc/24/54/14/572245414.db2.gz	SBFRWRYSQNSVOI-UHFFFAOYSA-N	-1	1	170.168	0.386	40	0		ACABMM
CC#C[N@H+]1CCC[C@@H]1C(=O)[O-]	117821192	572791167	/nfs/dbraw/zinc/79/11/67/572791167.db2.gz	IAJMLBAIGYVVHM-SSDOTTSWSA-N	-1	1	153.181	0.516	40	0		ACABMM
CO[C@H](C)c1nccc(=O)[n-]1	86574259	573496374	/nfs/dbraw/zinc/49/63/74/573496374.db2.gz	BDESDKTYVGABEB-RXMQYKEDSA-N	-1	1	154.169	0.477	40	0		ACABMM
CO[C@@H](C)c1nccc(=O)[n-]1	86574258	573496889	/nfs/dbraw/zinc/49/68/89/573496889.db2.gz	BDESDKTYVGABEB-YFKPBYRVSA-N	-1	1	154.169	0.477	40	0		ACABMM
CC[C@H](C)[C@H]1NC(=O)C(=C(C)[O-])C1=O	255983343	582547832	/nfs/dbraw/zinc/54/78/32/582547832.db2.gz	KLBSRSYHIIAQTG-UIISKDMLSA-N	-1	1	197.234	0.305	40	0	in-vitro	ACABMM
Cn1cccc1CNc1nn[n-]n1	7601990	1443905283	/nfs/dbraw/zinc/90/52/83/1443905283.db2.gz	IGEUCJNUXXXXGD-UHFFFAOYSA-N	-1	1	178.199	0.150	40	0		ACABMM
CC1=C2[N-]C(=O)N=C(N1)S2	16846962	1188765701	/nfs/dbraw/zinc/76/57/01/1188765701.db2.gz	CZECVRYMIAHURT-UHFFFAOYSA-N	-1	1	155.182	1.409	40	0		ACABMM
Cc1ncc2c(c1[O-])COC2=O	896001	342941977	/nfs/dbraw/zinc/94/19/77/342941977.db2.gz	PPAXBSPBIWBREI-UHFFFAOYSA-N	-1	1	165.148	0.766	40	0	endogenous,in-man	ACABMM
Cc1ccc([P@@](=O)([O-])O)c(N)c1	1561715	342947526	/nfs/dbraw/zinc/94/75/26/342947526.db2.gz	YKTGHHOLJWJLQY-UHFFFAOYSA-N	-1	1	187.135	0.380	40	0		ACABMM
Cc1ccc([P@](=O)([O-])O)c(N)c1	1561715	342947527	/nfs/dbraw/zinc/94/75/27/342947527.db2.gz	YKTGHHOLJWJLQY-UHFFFAOYSA-N	-1	1	187.135	0.380	40	0		ACABMM
CN1C(=O)[N-]C(=O)C2(CCCC2)C1=O	1752189	342963848	/nfs/dbraw/zinc/96/38/48/342963848.db2.gz	VBHSLXRKNCBABO-UHFFFAOYSA-N	-1	1	196.206	0.255	40	0		ACABMM
C[C@H](O)c1cc(=O)[nH][n-]1	5503437	343003822	/nfs/dbraw/zinc/00/38/22/343003822.db2.gz	BFUJGWFOEGPVKS-VKHMYHEASA-N	-1	1	128.131	0.169	40	0		ACABMM
CC[C@@](C)(O)[P@](=O)([O-])O	6002446	343011141	/nfs/dbraw/zinc/01/11/41/343011141.db2.gz	IOZNYSJVGUQVOL-BYPYZUCNSA-N	-1	1	154.102	0.283	40	0		ACABMM
C[C@@]1(C(F)(F)F)NC(=O)[N-]C1=O	6668073	343016060	/nfs/dbraw/zinc/01/60/60/343016060.db2.gz	NUTFDISMZVUEBO-SCSAIBSYSA-N	-1	1	182.101	0.147	40	0		ACABMM
CCc1c(C)cc(=O)[nH]c1[O-]	16970626	343045425	/nfs/dbraw/zinc/04/54/25/343045425.db2.gz	GJQLGNVVWXJVMA-UHFFFAOYSA-N	-1	1	153.181	0.951	40	0		ACABMM
CC[C@H](C)[C@@H]1NC(=O)C(=C(C)[O-])C1=O	95910978	343689090	/nfs/dbraw/zinc/68/90/90/343689090.db2.gz	KLBSRSYHIIAQTG-ARDNSNSESA-N	-1	1	197.234	0.305	40	0	in-vitro	ACABMM
C/C=C(\C)C1(C)C(=O)[N-]C(=O)NC1=O	1714530	166059316	/nfs/dbraw/zinc/05/93/16/166059316.db2.gz	ITHOKDWHQRDSAG-SNAWJCMRSA-N	-1	1	196.206	0.325	40	0		ACABMM
C/C=C/[P@](=O)([O-])O	38611895	166065619	/nfs/dbraw/zinc/06/56/19/166065619.db2.gz	XWCIXXXLOAAWPU-NSCUHMNNSA-N	-1	1	122.060	0.698	40	0		ACABMM
C=C=C(COC)[P@](=O)([O-])O	19205147	166150868	/nfs/dbraw/zinc/15/08/68/166150868.db2.gz	CXXRWVOVHUUBBR-UHFFFAOYSA-N	-1	1	164.097	0.479	40	0		ACABMM
C=C=C[P@H](=O)[O-]	5377186	166152604	/nfs/dbraw/zinc/15/26/04/166152604.db2.gz	GQAWTEDCVKWLJB-UHFFFAOYSA-N	-1	1	104.045	0.752	40	0		ACABMM
CC(=O)C1=C([O-])CC(C)CC1=O	39331242	166236784	/nfs/dbraw/zinc/23/67/84/166236784.db2.gz	RUOLGPCSCIUTDG-UHFFFAOYSA-N	-1	1	168.192	0.760	40	0		ACABMM
CC(=O)C=C(O)CCCC(=O)[O-]	25720352	166238636	/nfs/dbraw/zinc/23/86/36/166238636.db2.gz	JOQHEPMHRUHJFD-UHFFFAOYSA-N	-1	1	172.180	0.790	40	0		ACABMM
CC(=O)CN1CCC[C@H](C(=O)[O-])C1	96516170	166244174	/nfs/dbraw/zinc/24/41/74/166244174.db2.gz	RLHXBMLOQTXINX-QMMMGPOBSA-N	-1	1	185.223	0.372	40	0		ACABMM
CC(=O)CN1CCC[C@@H](C(=O)[O-])C1	96516171	166244351	/nfs/dbraw/zinc/24/43/51/166244351.db2.gz	RLHXBMLOQTXINX-MRVPVSSYSA-N	-1	1	185.223	0.372	40	0		ACABMM
CC(=O)CN1CCC(C(=O)[O-])CC1	96516169	166245207	/nfs/dbraw/zinc/24/52/07/166245207.db2.gz	KNWLXYWDZVFIJZ-UHFFFAOYSA-N	-1	1	185.223	0.372	40	0		ACABMM
CC(=O)Nc1[n-]c(=O)ncc1F	1606753	166285151	/nfs/dbraw/zinc/28/51/51/166285151.db2.gz	QVYCPSLFHSYJLC-UHFFFAOYSA-N	-1	1	171.131	0.280	40	0		ACABMM
CC(=O)SCc1n[n-]c(=S)[nH]1	5830097	166295501	/nfs/dbraw/zinc/29/55/01/166295501.db2.gz	BHFNSMGYWMIZHC-UHFFFAOYSA-N	-1	1	189.265	0.873	40	0		ACABMM
CC(=O)[C@@H](C)[P@](=O)([O-])O	31768832	166298871	/nfs/dbraw/zinc/29/88/71/166298871.db2.gz	YIJMFMMPOQNGSW-SCSAIBSYSA-N	-1	1	152.086	0.142	40	0		ACABMM
CC([O-])=C1C(=O)N[C@@H](CC(C)C)C1=O	196369653	166300872	/nfs/dbraw/zinc/30/08/72/166300872.db2.gz	UTUYNFPDCDQSSH-YUMQZZPRSA-N	-1	1	197.234	0.305	40	0		ACABMM
CC([O-])=C1C(=O)N[C@H](CC(C)C)C1=O	196369642	166301426	/nfs/dbraw/zinc/30/14/26/166301426.db2.gz	UTUYNFPDCDQSSH-SFYZADRCSA-N	-1	1	197.234	0.305	40	0		ACABMM
CC(=O)[C@H](C)[P@](=O)([O-])O	1572443	166305497	/nfs/dbraw/zinc/30/54/97/166305497.db2.gz	YIJMFMMPOQNGSW-BYPYZUCNSA-N	-1	1	152.086	0.142	40	0		ACABMM
CC([O-])=C1C(=O)N[C@@H](CC(C)C)C1=O	196369664	166309306	/nfs/dbraw/zinc/30/93/06/166309306.db2.gz	UTUYNFPDCDQSSH-JGVFFNPUSA-N	-1	1	197.234	0.305	40	0		ACABMM
CC([O-])=C1C(=O)N[C@H](CC(C)C)C1=O	196369657	166309498	/nfs/dbraw/zinc/30/94/98/166309498.db2.gz	UTUYNFPDCDQSSH-HTQZYQBOSA-N	-1	1	197.234	0.305	40	0		ACABMM
CC(C)(C)Cc1cc(=O)[n-]c(CO)n1	219777958	166357626	/nfs/dbraw/zinc/35/76/26/166357626.db2.gz	DGBCPEADRWJHLT-UHFFFAOYSA-N	-1	1	196.250	0.851	40	0		ACABMM
CC(C)(C)OC(=O)[C@H](N)CC(=O)[O-]	2560669	166369842	/nfs/dbraw/zinc/36/98/42/166369842.db2.gz	PUWCNJZIFKBDJQ-RXMQYKEDSA-N	-1	1	189.211	0.130	40	0		ACABMM
CC(C)(C)c1cc(=O)[n-]c(CO)n1	72207428	166383406	/nfs/dbraw/zinc/38/34/06/166383406.db2.gz	BYWDSOLVJBQNQM-UHFFFAOYSA-N	-1	1	182.223	0.560	40	0		ACABMM
CCCOCc1cc(=O)[n-]c(CO)n1	95093989	167013468	/nfs/dbraw/zinc/01/34/68/167013468.db2.gz	XUWAZLHKWQJLII-UHFFFAOYSA-N	-1	1	198.222	0.189	40	0		ACABMM
CCCOc1cc(C(=O)[O-])[nH]n1	72209320	167016134	/nfs/dbraw/zinc/01/61/34/167016134.db2.gz	XEKVITBSRIPILX-UHFFFAOYSA-N	-1	1	170.168	0.897	40	0		ACABMM
CCCO[P@H](=O)[O-]	2037673	167017148	/nfs/dbraw/zinc/01/71/48/167017148.db2.gz	DEVWEFBXXYMHIL-UHFFFAOYSA-N	-1	1	124.076	0.795	40	0		ACABMM
CCCOc1cnc(N)[n-]c1=O	3130144	167022348	/nfs/dbraw/zinc/02/23/48/167022348.db2.gz	SDIJBDCRHVHBJD-UHFFFAOYSA-N	-1	1	169.184	0.141	40	0		ACABMM
CCC[C@@H](C)C1C(=O)NC(=O)N=C1[O-]	1598232	167028841	/nfs/dbraw/zinc/02/88/41/167028841.db2.gz	QSELDKYOARDOCZ-RXMQYKEDSA-N	-1	1	198.222	0.405	40	0		ACABMM
CCC[C@H](C)C1C(=O)NC(=O)N=C1[O-]	5841060	167063665	/nfs/dbraw/zinc/06/36/65/167063665.db2.gz	QSELDKYOARDOCZ-YFKPBYRVSA-N	-1	1	198.222	0.405	40	0		ACABMM
CCCc1[nH]c(=O)[n-]c(=O)c1Cl	1689132	167097853	/nfs/dbraw/zinc/09/78/53/167097853.db2.gz	DBCBWEHSEHOVPW-UHFFFAOYSA-N	-1	1	188.614	0.669	40	0		ACABMM
CCCc1cc(=O)[n-]c(COC)n1	44390473	167099446	/nfs/dbraw/zinc/09/94/46/167099446.db2.gz	GASDYEBAOXWCKV-UHFFFAOYSA-N	-1	1	182.223	0.869	40	0		ACABMM
CCCn1c(N)cc(=O)[n-]c1=S	5561395	167120002	/nfs/dbraw/zinc/12/00/02/167120002.db2.gz	SMHJPGXXWFYLLL-UHFFFAOYSA-N	-1	1	185.252	0.898	40	0		ACABMM
CCn1c(=O)c(C)c([O-])n(C)c1=O	1609330	167198714	/nfs/dbraw/zinc/19/87/14/167198714.db2.gz	DISFYMMNPDIJLW-YFKPBYRVSA-N	-1	1	184.195	0.063	40	0		ACABMM
CCn1c(=O)c(C)c([O-])n(C)c1=O	5759968	167199281	/nfs/dbraw/zinc/19/92/81/167199281.db2.gz	DISFYMMNPDIJLW-RXMQYKEDSA-N	-1	1	184.195	0.063	40	0		ACABMM
CCn1[nH]c(C)c(CC(=O)[O-])c1=O	41043547	167231926	/nfs/dbraw/zinc/23/19/26/167231926.db2.gz	ANINZLKFNVLUKY-ZCFIWIBFSA-N	-1	1	184.195	0.315	40	0		ACABMM
CCOC(=O)c1nc(F)[n-]c1F	21983175	167374126	/nfs/dbraw/zinc/37/41/26/167374126.db2.gz	IQAZHMZPSUKCMX-UHFFFAOYSA-N	-1	1	176.122	0.865	40	0		ACABMM
CCOC(=O)c1[n-]c(=O)oc1C	39116446	167376788	/nfs/dbraw/zinc/37/67/88/167376788.db2.gz	YVJUSFMTOGLAID-UHFFFAOYSA-N	-1	1	171.152	0.865	40	0		ACABMM
CCOCCO[P@H](=O)[O-]	5462606	167392303	/nfs/dbraw/zinc/39/23/03/167392303.db2.gz	YBOJRMWSFRTNQI-UHFFFAOYSA-N	-1	1	154.102	0.422	40	0		ACABMM
CCOP([O-])(=NC(N)=O)OCC	3046242	167398682	/nfs/dbraw/zinc/39/86/82/167398682.db2.gz	NCNBKABXQGFOOF-UHFFFAOYSA-N	-1	1	196.143	0.836	40	0		ACABMM
CCOP(=O)([N-]C(N)=O)OCC	3046242	167398684	/nfs/dbraw/zinc/39/86/84/167398684.db2.gz	NCNBKABXQGFOOF-UHFFFAOYSA-N	-1	1	196.143	0.836	40	0		ACABMM
CCOP(=O)(N=C(N)[O-])OCC	3046242	167398687	/nfs/dbraw/zinc/39/86/87/167398687.db2.gz	NCNBKABXQGFOOF-UHFFFAOYSA-N	-1	1	196.143	0.836	40	0		ACABMM
CN(C)C=C1SC(=O)[N-]C1=O	101450814	167819206	/nfs/dbraw/zinc/81/92/06/167819206.db2.gz	UVTPCIWLEBJIJE-ARJAWSKDSA-N	-1	1	172.209	0.372	40	0		ACABMM
C[N-]S(=O)(=O)c1sccc1F	307499567	168028417	/nfs/dbraw/zinc/02/84/17/168028417.db2.gz	RDOQFERHCQXCCX-UHFFFAOYSA-N	-1	1	195.240	0.795	40	0		ACABMM
CNc1c(N)[nH]c(=S)[n-]c1=O	3091429	168062610	/nfs/dbraw/zinc/06/26/10/168062610.db2.gz	RAKDEOFFNAJFBR-UHFFFAOYSA-N	-1	1	172.213	0.056	40	0		ACABMM
CNc1ccncc1S(=O)(=O)[O-]	72210676	168068368	/nfs/dbraw/zinc/06/83/68/168068368.db2.gz	AQJTZZOISFSGCJ-UHFFFAOYSA-N	-1	1	188.208	0.370	40	0		ACABMM
CNc1n[n-]c(=S)n1C	33845368	168070204	/nfs/dbraw/zinc/07/02/04/168070204.db2.gz	WQXBKBNJPDDNAE-UHFFFAOYSA-N	-1	1	144.203	0.519	40	0		ACABMM
CNc1nc(N)[n-]c(=O)c1N=O	17001909	168070418	/nfs/dbraw/zinc/07/04/18/168070418.db2.gz	ISOZZGJCVBHMSM-UHFFFAOYSA-N	-1	1	169.144	0.204	40	0		ACABMM
CNc1nc(Cl)cc(=O)[n-]1	330437	168071255	/nfs/dbraw/zinc/07/12/55/168071255.db2.gz	IKHMHNUAKNXSFV-UHFFFAOYSA-N	-1	1	159.576	0.465	40	0		ACABMM
COC([O-])=NP(=O)(OC)OC	1675795	168101450	/nfs/dbraw/zinc/10/14/50/168101450.db2.gz	SGOHXLPOPHKKDY-UHFFFAOYSA-N	-1	1	183.100	0.743	40	0		ACABMM
COC(=O)[N-]P(=O)(OC)OC	1675795	168101452	/nfs/dbraw/zinc/10/14/52/168101452.db2.gz	SGOHXLPOPHKKDY-UHFFFAOYSA-N	-1	1	183.100	0.743	40	0		ACABMM
COC(=O)c1cc(C=O)n[n-]1	66339096	168129278	/nfs/dbraw/zinc/12/92/78/168129278.db2.gz	CCJLAYQZMSHUJW-UHFFFAOYSA-N	-1	1	154.125	0.009	40	0		ACABMM
COC(=O)c1cc(C=O)[n-]n1	66339096	168129279	/nfs/dbraw/zinc/12/92/79/168129279.db2.gz	CCJLAYQZMSHUJW-UHFFFAOYSA-N	-1	1	154.125	0.009	40	0		ACABMM
COCCCc1cc(=O)[n-]c(CO)n1	217786260	168157638	/nfs/dbraw/zinc/15/76/38/168157638.db2.gz	JSNUYUMNONSBEA-UHFFFAOYSA-N	-1	1	198.222	0.254	40	0		ACABMM
COCCO[P@H](=O)[O-]	5511786	168171669	/nfs/dbraw/zinc/17/16/69/168171669.db2.gz	MBTNEBHRRJTGTD-UHFFFAOYSA-N	-1	1	140.075	0.031	40	0		ACABMM
COCCOc1cc(C(=O)[O-])[nH]n1	96509285	168172332	/nfs/dbraw/zinc/17/23/32/168172332.db2.gz	LGNWGHVTJXBYFF-UHFFFAOYSA-N	-1	1	186.167	0.133	40	0		ACABMM
COCc1cc(=O)[n-]c(COC)n1	39297595	168193093	/nfs/dbraw/zinc/19/30/93/168193093.db2.gz	VOGSVUQENSCLHU-UHFFFAOYSA-N	-1	1	184.195	0.063	40	0		ACABMM
COCc1nc(C2CC2)cc(=O)[n-]1	71003507	168196215	/nfs/dbraw/zinc/19/62/15/168196215.db2.gz	KHUQPJARXXHKQS-UHFFFAOYSA-N	-1	1	180.207	0.794	40	0		ACABMM
COP(=O)([N-]C(C)=O)OC	1720557	168202690	/nfs/dbraw/zinc/20/26/90/168202690.db2.gz	CHQCPOOFRZOKCZ-UHFFFAOYSA-N	-1	1	167.101	0.523	40	0		ACABMM
CO[P@](C)(=O)[O-]	5432208	168222389	/nfs/dbraw/zinc/22/23/89/168222389.db2.gz	DWHMMGGJCLDORC-UHFFFAOYSA-N	-1	1	110.049	0.448	40	0		ACABMM
COc1cc(=O)[n-]c(=S)[nH]1	5285608	168226462	/nfs/dbraw/zinc/22/64/62/168226462.db2.gz	SIKAJJQKWYQANL-UHFFFAOYSA-N	-1	1	158.182	0.441	40	0		ACABMM
COc1cncc([O-])c1C=O	95773904	168281158	/nfs/dbraw/zinc/28/11/58/168281158.db2.gz	XZGYPJCLQDTRAS-UHFFFAOYSA-N	-1	1	153.137	0.608	40	0		ACABMM
COc1c[nH]c(=O)[n-]c1=S	5424874	168282048	/nfs/dbraw/zinc/28/20/48/168282048.db2.gz	ZMNCGLVUUBDUOV-UHFFFAOYSA-N	-1	1	158.182	0.480	40	0		ACABMM
COc1ncc(C(C)=O)c(=O)[n-]1	14982001	168285860	/nfs/dbraw/zinc/28/58/60/168285860.db2.gz	LZDHJYIQNHJFJB-UHFFFAOYSA-N	-1	1	168.152	0.393	40	0		ACABMM
COc1[n-]cnc2nc(C=O)nc1-2	26439125	168288517	/nfs/dbraw/zinc/28/85/17/168288517.db2.gz	ZDJHFZPPTDMGAR-UHFFFAOYSA-N	-1	1	178.151	0.174	40	0		ACABMM
COc1nc[n-]c2nc(C=O)nc1-2	26439125	168288519	/nfs/dbraw/zinc/28/85/19/168288519.db2.gz	ZDJHFZPPTDMGAR-UHFFFAOYSA-N	-1	1	178.151	0.174	40	0		ACABMM
COc1ncnc2[n-]c(C=O)nc12	26439125	168288523	/nfs/dbraw/zinc/28/85/23/168288523.db2.gz	ZDJHFZPPTDMGAR-UHFFFAOYSA-N	-1	1	178.151	0.174	40	0		ACABMM
CSc1[n-]c(=O)ncc1F	16952036	168313997	/nfs/dbraw/zinc/31/39/97/168313997.db2.gz	ZNQJXXSIFASBGD-UHFFFAOYSA-N	-1	1	160.173	0.631	40	0		ACABMM
CSc1n[nH]c([O-])c2ncnc1-2	1692107	168314249	/nfs/dbraw/zinc/31/42/49/168314249.db2.gz	RTGVGYBMQVNBMV-UHFFFAOYSA-N	-1	1	182.208	0.368	40	0		ACABMM
CSc1nc(C(N)=O)cc(=O)[n-]1	13467786	168314614	/nfs/dbraw/zinc/31/46/14/168314614.db2.gz	MQSSLXZDMDJZTR-UHFFFAOYSA-N	-1	1	185.208	0.003	40	0		ACABMM
CSc1nc([O-])cc(=O)n1C	1683991	168314639	/nfs/dbraw/zinc/31/46/39/168314639.db2.gz	GSRVGERUVCNBSG-UHFFFAOYSA-N	-1	1	172.209	0.208	40	0		ACABMM
CSc1nc2c(C)[nH]nc2c(=O)[n-]1	8628645	168315184	/nfs/dbraw/zinc/31/51/84/168315184.db2.gz	IXTODJVWZCXXER-UHFFFAOYSA-N	-1	1	196.235	0.677	40	0		ACABMM
CSc1nc2c(c(=O)[n-]1)CC(=O)N2	16939869	168315436	/nfs/dbraw/zinc/31/54/36/168315436.db2.gz	GAYIRLQQBAYKGG-UHFFFAOYSA-N	-1	1	197.219	0.399	40	0		ACABMM
CSc1ncc(N)c(=O)[n-]1	17315889	168316648	/nfs/dbraw/zinc/31/66/48/168316648.db2.gz	QTTKCUGUBUQSFB-UHFFFAOYSA-N	-1	1	157.198	0.074	40	0		ACABMM
CSc1nc(=NN)s[n-]1	16928839	168317964	/nfs/dbraw/zinc/31/79/64/168317964.db2.gz	YOJIMGDEWFLZKI-UHFFFAOYSA-N	-1	1	162.243	0.546	40	0		ACABMM
C[C@@H](NCc1ccco1)C(=O)[O-]	20216489	168384321	/nfs/dbraw/zinc/38/43/21/168384321.db2.gz	VUBJFICSUDBNJD-ZCFIWIBFSA-N	-1	1	169.180	0.842	40	0		ACABMM
C[C@@H](O)c1cc(=O)[nH][n-]1	5387056	168399618	/nfs/dbraw/zinc/39/96/18/168399618.db2.gz	BFUJGWFOEGPVKS-GSVOUGTGSA-N	-1	1	128.131	0.169	40	0		ACABMM
Cc1ccn2c(=O)cc([O-])nc2c1	96592383	168889001	/nfs/dbraw/zinc/88/90/01/168889001.db2.gz	VDZFJXXJFXMJJO-UHFFFAOYSA-N	-1	1	176.175	0.709	40	0		ACABMM
Cn1cc(-c2nccc(=O)[n-]2)cn1	36882137	169036211	/nfs/dbraw/zinc/03/62/11/169036211.db2.gz	HEZJDGSUWVUXMY-UHFFFAOYSA-N	-1	1	176.179	0.170	40	0		ACABMM
Cn1[n-]c(C(F)F)c(C=O)c1=O	44831831	169062052	/nfs/dbraw/zinc/06/20/52/169062052.db2.gz	UPWGIWVSXCOSDB-UHFFFAOYSA-N	-1	1	176.122	0.876	40	0	in-vitro	ACABMM
Cn1ncc([O-])c(Cl)c1=O	39184759	169065496	/nfs/dbraw/zinc/06/54/96/169065496.db2.gz	HTMVVHFEGGKMFN-UHFFFAOYSA-N	-1	1	160.560	0.139	40	0		ACABMM
Fc1ccc(=S)[n-]n1	91252549	169084015	/nfs/dbraw/zinc/08/40/15/169084015.db2.gz	VBKCIWUOTRDWHB-UHFFFAOYSA-N	-1	1	130.147	0.904	40	0		ACABMM
NNc1[n-]c(=O)nc2ccccc12	72236084	169238349	/nfs/dbraw/zinc/23/83/49/169238349.db2.gz	GTRILPUYZFUVNY-UHFFFAOYSA-N	-1	1	176.179	0.209	40	0		ACABMM
NS(=O)(=O)c1cccc([O-])c1F	95719609	169241097	/nfs/dbraw/zinc/24/10/97/169241097.db2.gz	BDVDJTCZVKQZHV-UHFFFAOYSA-N	-1	1	191.183	0.179	40	0		ACABMM
N[C@@H](CC(=O)[O-])C(F)F	39439655	169243617	/nfs/dbraw/zinc/24/36/17/169243617.db2.gz	OLFYIMZVBDNOOK-REOHCLBHSA-N	-1	1	139.101	0.054	40	0		ACABMM
N[C@@H](C(F)(F)F)[P@](=O)([O-])O	5258764	169243808	/nfs/dbraw/zinc/24/38/08/169243808.db2.gz	BPFQMPHPVHHLHD-PVQJCKRUSA-N	-1	1	179.034	0.011	40	0		ACABMM
N[C@@H](CCC(=O)[O-])C(F)F	39381765	169243865	/nfs/dbraw/zinc/24/38/65/169243865.db2.gz	OONKUSOSFMPOHE-VKHMYHEASA-N	-1	1	153.128	0.444	40	0		ACABMM
N[C@H](C(F)(F)F)[P@](=O)([O-])O	13301137	169263125	/nfs/dbraw/zinc/26/31/25/169263125.db2.gz	BPFQMPHPVHHLHD-SFOWXEAESA-N	-1	1	179.034	0.011	40	0		ACABMM
N[C@H](CC(=O)[O-])C(F)F	34621624	169263965	/nfs/dbraw/zinc/26/39/65/169263965.db2.gz	OLFYIMZVBDNOOK-UWTATZPHSA-N	-1	1	139.101	0.054	40	0		ACABMM
N[C@H](CCC(=O)[O-])C(F)F	39381766	169265768	/nfs/dbraw/zinc/26/57/68/169265768.db2.gz	OONKUSOSFMPOHE-GSVOUGTGSA-N	-1	1	153.128	0.444	40	0		ACABMM
N[C@H]1C[C@@H](C(=O)[O-])CC1(F)F	13805303	169277185	/nfs/dbraw/zinc/27/71/85/169277185.db2.gz	BHPZNWIEWYKMGT-DMTCNVIQSA-N	-1	1	165.139	0.444	40	0		ACABMM
Nc1cc(=O)[n-]c(-c2ccccn2)n1	13469750	169283662	/nfs/dbraw/zinc/28/36/62/169283662.db2.gz	GLIITTLXUIDKLK-UHFFFAOYSA-N	-1	1	188.190	0.414	40	0		ACABMM
Nc1cc(=O)[n-]c(-c2ccncc2)n1	402087	169284035	/nfs/dbraw/zinc/28/40/35/169284035.db2.gz	JMDXPMYETBVHIN-UHFFFAOYSA-N	-1	1	188.190	0.414	40	0		ACABMM
Nc1cc(=O)[n-]c(-c2ccco2)n1	54445478	169284507	/nfs/dbraw/zinc/28/45/07/169284507.db2.gz	HEHNLOYMBNTESC-UHFFFAOYSA-N	-1	1	177.163	0.612	40	0	in-vitro	ACABMM
Nc1cc(=S)[n-]nc1N	6090981	169285033	/nfs/dbraw/zinc/28/50/33/169285033.db2.gz	GIHQAVKQYIFLAN-UHFFFAOYSA-N	-1	1	142.187	0.304	40	0		ACABMM
Nc1cc2n[nH]cc2cc1C(=O)[O-]	39257427	169288712	/nfs/dbraw/zinc/28/87/12/169288712.db2.gz	VFNKPVFMEYSQMB-UHFFFAOYSA-N	-1	1	177.163	0.843	40	0		ACABMM
Nc1ccc2c(c1)C(=O)[N-]C(=O)C2	21994327	169294444	/nfs/dbraw/zinc/29/44/44/169294444.db2.gz	PDHSRMSTMSFHQQ-UHFFFAOYSA-N	-1	1	176.175	0.081	40	0		ACABMM
Nc1ccc2nc(C(=O)[O-])[nH]c2c1	26896428	169295541	/nfs/dbraw/zinc/29/55/41/169295541.db2.gz	JXXWTOCDJBQRHK-UHFFFAOYSA-N	-1	1	177.163	0.843	40	0		ACABMM
Nc1cccc([P@@](=O)([O-])O)c1	1683207	169296676	/nfs/dbraw/zinc/29/66/76/169296676.db2.gz	MZZQBSHNCYWSTL-UHFFFAOYSA-N	-1	1	173.108	0.072	40	0		ACABMM
Nc1cccc([P@](=O)([O-])O)c1	1683207	169296677	/nfs/dbraw/zinc/29/66/77/169296677.db2.gz	MZZQBSHNCYWSTL-UHFFFAOYSA-N	-1	1	173.108	0.072	40	0		ACABMM
Nc1cnc2[nH]cc(C(=O)[O-])c2c1	44712796	169301776	/nfs/dbraw/zinc/30/17/76/169301776.db2.gz	UPRUTDKRTCKORV-UHFFFAOYSA-N	-1	1	177.163	0.843	40	0		ACABMM
Nc1nc2c([O-])cccn2n1	82729121	169307370	/nfs/dbraw/zinc/30/73/70/169307370.db2.gz	DHZJZGXTSGNISR-UHFFFAOYSA-N	-1	1	150.141	0.017	40	0		ACABMM
Nc1nc2c([O-])cccc2[nH]c1=O	40448356	169307380	/nfs/dbraw/zinc/30/73/80/169307380.db2.gz	XAHSYCVRKXYTQU-UHFFFAOYSA-N	-1	1	177.163	0.211	40	0		ACABMM
Nc1ncc(F)c(F)c1[O-]	21981831	169308926	/nfs/dbraw/zinc/30/89/26/169308926.db2.gz	GBGDJDUQWKADHB-UHFFFAOYSA-N	-1	1	146.096	0.648	40	0		ACABMM
Nc1n[n-]c2cc(=O)ccc-2n1	40435214	169311383	/nfs/dbraw/zinc/31/13/83/169311383.db2.gz	HUJVEXOUCQWRFM-UHFFFAOYSA-N	-1	1	162.152	0.313	40	0		ACABMM
Nn1c([C@H]2CCOC2)n[n-]c1=S	48628121	169312743	/nfs/dbraw/zinc/31/27/43/169312743.db2.gz	XSXPABGEYJXEDG-BYPYZUCNSA-N	-1	1	186.240	0.158	40	0		ACABMM
Nn1c([C@@H]2CCOC2)n[n-]c1=S	48628119	169312857	/nfs/dbraw/zinc/31/28/57/169312857.db2.gz	XSXPABGEYJXEDG-SCSAIBSYSA-N	-1	1	186.240	0.158	40	0		ACABMM
O=C(CO)c1ccc([O-])cc1	13542648	169321518	/nfs/dbraw/zinc/32/15/18/169321518.db2.gz	KLAKIAVEMQMVBT-UHFFFAOYSA-N	-1	1	152.149	0.567	40	0	endogenous,in-man	ACABMM
O=C([O-])CCCc1nc[nH]n1	42041106	169338582	/nfs/dbraw/zinc/33/85/82/169338582.db2.gz	MHKIRUFTMSHLON-UHFFFAOYSA-N	-1	1	155.157	0.212	40	0		ACABMM
O=C([O-])CCCc1ncn[nH]1	42041106	169338584	/nfs/dbraw/zinc/33/85/84/169338584.db2.gz	MHKIRUFTMSHLON-UHFFFAOYSA-N	-1	1	155.157	0.212	40	0		ACABMM
O=C([O-])CCc1c(O)ccoc1=O	100062180	169339168	/nfs/dbraw/zinc/33/91/68/169339168.db2.gz	GVWBCNMAGODRRI-UHFFFAOYSA-N	-1	1	184.147	0.363	40	0	biogenic,in-vitro	ACABMM
O=C([O-])Cc1n[nH]c2ccc(O)cc12	22016165	169343930	/nfs/dbraw/zinc/34/39/30/169343930.db2.gz	LNBXKCKBSAHHAS-UHFFFAOYSA-N	-1	1	192.174	0.896	40	0	in-vitro	ACABMM
O=C([O-])Cc1ncn2ccccc12	82398874	169345277	/nfs/dbraw/zinc/34/52/77/169345277.db2.gz	JEMDEAVAGNHCJX-UHFFFAOYSA-N	-1	1	176.175	0.961	40	0		ACABMM
O=C([O-])[C@@H]1C[C@@H]1c1cnc[nH]1	27108846	169348761	/nfs/dbraw/zinc/34/87/61/169348761.db2.gz	WQKPAJNMNYFENC-CRCLSJGQSA-N	-1	1	152.153	0.598	40	0		ACABMM
O=C([O-])[C@@H]1C[C@H]2CCC(=O)[C@@H](C1)C2=O	103707691	169349754	/nfs/dbraw/zinc/34/97/54/169349754.db2.gz	BHVNDDWFFJNZPJ-FSDSQADBSA-N	-1	1	196.202	0.645	40	0		ACABMM
O=C([O-])[C@H]1C[C@@H]1c1cnc[nH]1	39066157	169353761	/nfs/dbraw/zinc/35/37/61/169353761.db2.gz	WQKPAJNMNYFENC-WHFBIAKZSA-N	-1	1	152.153	0.598	40	0		ACABMM
O=C([O-])[C@H]1C[C@H]2CCC(=O)[C@@H](C1)C2=O	103707700	169354814	/nfs/dbraw/zinc/35/48/14/169354814.db2.gz	BHVNDDWFFJNZPJ-DSYKOEDSSA-N	-1	1	196.202	0.645	40	0		ACABMM
O=C([O-])[C@H]1C[C@H]1c1cnc[nH]1	13649161	169354830	/nfs/dbraw/zinc/35/48/30/169354830.db2.gz	WQKPAJNMNYFENC-UHNVWZDZSA-N	-1	1	152.153	0.598	40	0		ACABMM
O=C([O-])c1n[n-]c2nc[nH+]cc12	76594648	169355364	/nfs/dbraw/zinc/35/53/64/169355364.db2.gz	AORPWJKIKLMVJE-UHFFFAOYSA-N	-1	1	164.124	0.051	40	0		ACABMM
O=C([O-])c1cc(OC(F)F)n[nH]1	96509284	169356146	/nfs/dbraw/zinc/35/61/46/169356146.db2.gz	NVKXBHGSADOISR-UHFFFAOYSA-N	-1	1	178.094	0.709	40	0		ACABMM
O=C([O-])c1cc2cn[nH]c2cc1O	89157358	169356269	/nfs/dbraw/zinc/35/62/69/169356269.db2.gz	CUVVCIRUTFVDQO-UHFFFAOYSA-N	-1	1	178.147	0.967	40	0		ACABMM
O=C([O-])c1cc(OCC2CC2)n[nH]1	96510756	169356470	/nfs/dbraw/zinc/35/64/70/169356470.db2.gz	KAHVSYURVLZYDZ-UHFFFAOYSA-N	-1	1	182.179	0.897	40	0		ACABMM
O=C([O-])c1cc2c(F)nc[nH]c-2n1	35269929	169356853	/nfs/dbraw/zinc/35/68/53/169356853.db2.gz	PAYLIYUKVLBCRG-UHFFFAOYSA-N	-1	1	181.126	0.795	40	0		ACABMM
O=C([O-])c1cc2nccnc2[nH]1	82404722	169357689	/nfs/dbraw/zinc/35/76/89/169357689.db2.gz	SEMBRUAJJVJCEB-UHFFFAOYSA-N	-1	1	163.136	0.656	40	0		ACABMM
O=c1cc([O-])nc(-c2ccccc2)[nH]1	16477992	169368174	/nfs/dbraw/zinc/36/81/74/169368174.db2.gz	BXXMMIMXZYATIO-UHFFFAOYSA-N	-1	1	188.186	0.480	40	0		ACABMM
[O-]c1coc2ccncc12	25924345	169379347	/nfs/dbraw/zinc/37/93/47/169379347.db2.gz	QXOMUBDULVFFBM-UHFFFAOYSA-N	-1	1	135.122	0.657	40	0		ACABMM
O=C1C[C@H](O)Cc2cc([O-])cc(O)c21	5510929	169382541	/nfs/dbraw/zinc/38/25/41/169382541.db2.gz	RTWVXIIKUFSDJB-SSDOTTSWSA-N	-1	1	194.186	0.588	40	0	in-vitro	ACABMM
O=C1NCc2cc(F)c([O-])cc21	39128089	169387425	/nfs/dbraw/zinc/38/74/25/169387425.db2.gz	XDCZVYFOCSBMCW-UHFFFAOYSA-N	-1	1	167.139	0.775	40	0	in-vitro	ACABMM
O=c1[nH][n-]c2c1CCC2	100127874	169388211	/nfs/dbraw/zinc/38/82/11/169388211.db2.gz	UTEFKCWEZRGVOK-SCSAIBSYSA-N	-1	1	124.143	0.272	40	0		ACABMM
O=c1[nH][n-]c2c1CSCC2	169323434	169388339	/nfs/dbraw/zinc/38/83/39/169388339.db2.gz	QNFWVOAVWAATCH-SCSAIBSYSA-N	-1	1	156.210	0.225	40	0		ACABMM
O=c1[nH][n-]c2c1CCC2	100127876	169388653	/nfs/dbraw/zinc/38/86/53/169388653.db2.gz	UTEFKCWEZRGVOK-BYPYZUCNSA-N	-1	1	124.143	0.272	40	0		ACABMM
O=c1[nH][n-]c2c1CSCC2	169323435	169388789	/nfs/dbraw/zinc/38/87/89/169388789.db2.gz	QNFWVOAVWAATCH-BYPYZUCNSA-N	-1	1	156.210	0.225	40	0		ACABMM
CCc1[nH]c(=O)[n-]c(=O)c1Cl	1689131	171000753	/nfs/dbraw/zinc/00/07/53/171000753.db2.gz	DPRBRTSBQKTHJV-UHFFFAOYSA-N	-1	1	174.587	0.279	40	0		ACABMM
O=c1nc(-c2ccc[nH]2)[nH][n-]1	1735761	171002199	/nfs/dbraw/zinc/00/21/99/171002199.db2.gz	OTJZPOCUDQJCFI-UHFFFAOYSA-N	-1	1	150.141	0.093	40	0		ACABMM
O=c1nc(-c2ccco2)sc(=O)[n-]1	1766908	171002954	/nfs/dbraw/zinc/00/29/54/171002954.db2.gz	QBLTVSLHHZFXGR-UHFFFAOYSA-N	-1	1	196.187	0.452	40	0		ACABMM
O=c1nc([O-])nc(-c2ccco2)s1	1766908	171002959	/nfs/dbraw/zinc/00/29/59/171002959.db2.gz	QBLTVSLHHZFXGR-UHFFFAOYSA-N	-1	1	196.187	0.452	40	0		ACABMM
C/C=C(/C)C1(C)C(=O)[N-]C(=O)NC1=O	1844715	171002967	/nfs/dbraw/zinc/00/29/67/171002967.db2.gz	ITHOKDWHQRDSAG-PLNGDYQASA-N	-1	1	196.206	0.325	40	0		ACABMM
O=c1[nH]cnc2c([O-])cccc12	2547012	171007056	/nfs/dbraw/zinc/00/70/56/171007056.db2.gz	MQDRJIKLAZSSLF-UHFFFAOYSA-N	-1	1	162.148	0.629	40	0		ACABMM
CC(=O)CSc1nc(C)cc(=O)[n-]1	2622230	171008580	/nfs/dbraw/zinc/00/85/80/171008580.db2.gz	SVUUYQJCKFMOIW-UHFFFAOYSA-N	-1	1	198.247	0.759	40	0		ACABMM
O=[P@H]([O-])c1ccccn1	5594562	171017655	/nfs/dbraw/zinc/01/76/55/171017655.db2.gz	LKUQAJGLOJMJBS-UHFFFAOYSA-N	-1	1	143.082	0.174	40	0		ACABMM
O=[P@H]([O-])c1ccsc1	6599421	171020662	/nfs/dbraw/zinc/02/06/62/171020662.db2.gz	MWOCQNSAEMWJGF-UHFFFAOYSA-N	-1	1	148.123	0.840	40	0		ACABMM
O=[P@H]([O-])c1cccs1	6513153	171020715	/nfs/dbraw/zinc/02/07/15/171020715.db2.gz	VQUMBATZKYCPFB-UHFFFAOYSA-N	-1	1	148.123	0.840	40	0		ACABMM
O=c1[n-]c(=S)[nH]c(=S)[nH]1	8616986	171022316	/nfs/dbraw/zinc/02/23/16/171022316.db2.gz	IDYUFXLSXUPQOY-UHFFFAOYSA-N	-1	1	161.211	0.155	40	0		ACABMM
Nc1ccc2c(=O)cc([O-])[nH]c2n1	8665715	171022399	/nfs/dbraw/zinc/02/23/99/171022399.db2.gz	YKWBJEGNZIUWLI-UHFFFAOYSA-N	-1	1	177.163	0.623	40	0	in-vitro	ACABMM
CCCCc1c([O-])nc[nH]c1=O	12654397	171026216	/nfs/dbraw/zinc/02/62/16/171026216.db2.gz	HRZKELYGCGVSLJ-UHFFFAOYSA-N	-1	1	168.196	0.818	40	0		ACABMM
O=c1nc(-c2ccccc2)[n-]nc1O	14983463	171029118	/nfs/dbraw/zinc/02/91/18/171029118.db2.gz	PNLKOKIOHYQUTG-UHFFFAOYSA-N	-1	1	189.174	0.538	40	0		ACABMM
O=c1nc(-c2ccccc2)[nH]nc1[O-]	14983463	171029120	/nfs/dbraw/zinc/02/91/20/171029120.db2.gz	PNLKOKIOHYQUTG-UHFFFAOYSA-N	-1	1	189.174	0.538	40	0		ACABMM
CCCCc1c(OC)nc(N)[n-]c1=O	16125221	171030181	/nfs/dbraw/zinc/03/01/81/171030181.db2.gz	RVFKKNKVXKHESH-UHFFFAOYSA-N	-1	1	197.238	0.703	40	0		ACABMM
O=c1oc2ccccc2n([O-])c1=O	16545129	171030602	/nfs/dbraw/zinc/03/06/02/171030602.db2.gz	KRAHOMRDNAPXMQ-UHFFFAOYSA-N	-1	1	179.131	0.192	40	0		ACABMM
O=c1c2c(nc3[n-]cnn13)CCCC2	16546192	171030705	/nfs/dbraw/zinc/03/07/05/171030705.db2.gz	BIRGAALYNBUWCV-UHFFFAOYSA-N	-1	1	190.206	0.709	40	0		ACABMM
CC(=O)Nc1c(C)[nH]c(=S)[n-]c1=O	17003041	171031477	/nfs/dbraw/zinc/03/14/77/171031477.db2.gz	RDAALRLLADNTLR-UHFFFAOYSA-N	-1	1	199.235	0.699	40	0		ACABMM
COC(=O)c1nc[n-]c1C=O	39057760	171045618	/nfs/dbraw/zinc/04/56/18/171045618.db2.gz	LWXHPIQSFAYGAP-UHFFFAOYSA-N	-1	1	154.125	0.009	40	0		ACABMM
C/C=C\[P@](=O)([O-])O	33953321	171052448	/nfs/dbraw/zinc/05/24/48/171052448.db2.gz	XWCIXXXLOAAWPU-IHWYPQMZSA-N	-1	1	122.060	0.698	40	0		ACABMM
S=c1ccc(-n2cncn2)n[n-]1	40163947	171080849	/nfs/dbraw/zinc/08/08/49/171080849.db2.gz	XQUNOSQWVDIKHJ-UHFFFAOYSA-N	-1	1	179.208	0.346	40	0		ACABMM
Nc1ccc2[nH]c([O-])cc(=O)c2c1	82868803	171087345	/nfs/dbraw/zinc/08/73/45/171087345.db2.gz	PYVUIEPFAOUBMG-UHFFFAOYSA-N	-1	1	176.175	0.816	40	0		ACABMM
Nc1ccc2[nH]c(=O)cc([O-])c2c1	82868803	171087347	/nfs/dbraw/zinc/08/73/47/171087347.db2.gz	PYVUIEPFAOUBMG-UHFFFAOYSA-N	-1	1	176.175	0.816	40	0		ACABMM
O=C([O-])C(=O)c1c[nH]c2cccnc12	45328805	171092173	/nfs/dbraw/zinc/09/21/73/171092173.db2.gz	KZECFOSVDBEZOG-UHFFFAOYSA-N	-1	1	190.158	0.830	40	0		ACABMM
O=C([O-])c1nc2ccc(O)cc2[nH]1	45238416	171092246	/nfs/dbraw/zinc/09/22/46/171092246.db2.gz	NTSCJPTZMFBBEG-UHFFFAOYSA-N	-1	1	178.147	0.967	40	0		ACABMM
O=C([O-])c1nc2c[nH]cnc-2n1	45792978	171092987	/nfs/dbraw/zinc/09/29/87/171092987.db2.gz	QAJJXAGDCARCHD-UHFFFAOYSA-N	-1	1	164.124	0.003	40	0		ACABMM
CCOC(=O)Cc1cc(=O)[nH][n-]1	59607089	171101549	/nfs/dbraw/zinc/10/15/49/171101549.db2.gz	PQKVTISYHNBZSE-UHFFFAOYSA-N	-1	1	170.168	0.221	40	0		ACABMM
O=c1cc(-c2ccco2)nc(CO)[n-]1	72209922	171110507	/nfs/dbraw/zinc/11/05/07/171110507.db2.gz	CHARTJNINZSYCV-UHFFFAOYSA-N	-1	1	192.174	0.522	40	0		ACABMM
O=C([O-])c1n[nH]c2cncnc12	82320474	171121909	/nfs/dbraw/zinc/12/19/09/171121909.db2.gz	WPJPIMHGGGPFKE-UHFFFAOYSA-N	-1	1	164.124	0.051	40	0		ACABMM
Nc1c(C(=O)[O-])ccc2[nH]ncc12	89197024	171134058	/nfs/dbraw/zinc/13/40/58/171134058.db2.gz	HBADENBPCXQSSS-UHFFFAOYSA-N	-1	1	177.163	0.843	40	0		ACABMM
CCCCc1cc(=O)[n-]c(CO)n1	95093980	171136166	/nfs/dbraw/zinc/13/61/66/171136166.db2.gz	FPPQKFCHPYVHJX-UHFFFAOYSA-N	-1	1	182.223	0.605	40	0		ACABMM
COCC(=O)C1=C([O-])CC(C)CC1=O	104405492	171163881	/nfs/dbraw/zinc/16/38/81/171163881.db2.gz	JNOSKJSENDNHPP-UHFFFAOYSA-N	-1	1	198.218	0.386	40	0		ACABMM
CC1(C)COC(=O)C=C1[O-]	166863210	171165411	/nfs/dbraw/zinc/16/54/11/171165411.db2.gz	BSHMHJKIVNWRTM-UHFFFAOYSA-N	-1	1	142.154	0.529	40	0		ACABMM
O=C([O-])c1nc[nH]c(=O)c1Cl	54967273	171176496	/nfs/dbraw/zinc/17/64/96/171176496.db2.gz	KLEHPYDVJUJFRN-UHFFFAOYSA-N	-1	1	174.543	0.122	40	0		ACABMM
O=c1[nH][n-]c2c1[C@@H]1CCC[C@](O)(C2)C1	217618547	171181383	/nfs/dbraw/zinc/18/13/83/171181383.db2.gz	IYSDURCGAGUCMM-LHLIQPBNSA-N	-1	1	194.234	0.648	40	0		ACABMM
O=c1[nH][n-]c2c1[C@H]1CCC[C@@](O)(C2)C1	217618315	171181868	/nfs/dbraw/zinc/18/18/68/171181868.db2.gz	IYSDURCGAGUCMM-WKEGUHRASA-N	-1	1	194.234	0.648	40	0		ACABMM
CC(=O)CSc1nccc(=O)[n-]1	32191293	171184505	/nfs/dbraw/zinc/18/45/05/171184505.db2.gz	RMXCAFQUMVZKDD-UHFFFAOYSA-N	-1	1	184.220	0.451	40	0		ACABMM
O=C([O-])c1nc2cc(F)c[nH]c-2n1	71257657	171195196	/nfs/dbraw/zinc/19/51/96/171195196.db2.gz	QOFXJOSZSLIOBZ-UHFFFAOYSA-N	-1	1	181.126	0.795	40	0		ACABMM
O=c1ccc2c(O)[nH][n-]c-2c1	14985831	171202321	/nfs/dbraw/zinc/20/23/21/171202321.db2.gz	UDSSAQIYPDEPMM-UHFFFAOYSA-N	-1	1	150.137	0.562	40	0	in-vitro	ACABMM
O=C([O-])c1nc[nH]c(=O)c1F	6382804	171205446	/nfs/dbraw/zinc/20/54/46/171205446.db2.gz	WZRJLCMLKJVPAJ-UHFFFAOYSA-N	-1	1	158.088	0.020	40	0		ACABMM
O=C1C=C([O-])C2CC1C2	168478928	171213199	/nfs/dbraw/zinc/21/31/99/171213199.db2.gz	HMDIFMSHKYETRG-UHFFFAOYSA-N	-1	1	124.139	0.555	40	0		ACABMM
CCC1(C(C)C)C(=O)[N-]C(=O)NC1=O	5651592	171214957	/nfs/dbraw/zinc/21/49/57/171214957.db2.gz	HHLXJTDUHFBYAU-UHFFFAOYSA-N	-1	1	198.222	0.405	40	0	in-man	ACABMM
O=c1[n-]c(Cl)nc2ncccc12	40448324	171217419	/nfs/dbraw/zinc/21/74/19/171217419.db2.gz	DVTKOFMIBKSVCJ-UHFFFAOYSA-N	-1	1	181.582	0.972	40	0		ACABMM
S=c1ccc(-n2ccnc2)n[n-]1	40163945	171217594	/nfs/dbraw/zinc/21/75/94/171217594.db2.gz	MXKBUXIHKKSBDP-UHFFFAOYSA-N	-1	1	178.220	0.951	40	0		ACABMM
Nc1cc(C(=O)[O-])c2[nH]cnc2c1	212689386	344380349	/nfs/dbraw/zinc/38/03/49/344380349.db2.gz	WVWFECYRTRIBIG-UHFFFAOYSA-N	-1	1	177.163	0.843	40	0		ACABMM
O=C([O-])Cn1[nH]c(C2CCC2)cc1=O	250762767	344840440	/nfs/dbraw/zinc/84/04/40/344840440.db2.gz	IZXWRQMFXLXIOI-UHFFFAOYSA-N	-1	1	196.206	0.941	40	0		ACABMM
CC(C)O[P@H](=O)[O-]	5381386	207351227	/nfs/dbraw/zinc/35/12/27/207351227.db2.gz	JGFMNFBZRAISGQ-UHFFFAOYSA-N	-1	1	124.076	0.793	40	0		ACABMM
O=S(=O)([O-])c1cnc2nc[nH]c2c1	26438391	351418317	/nfs/dbraw/zinc/41/83/17/351418317.db2.gz	UQTVQJWEUXMWOS-UHFFFAOYSA-N	-1	1	199.191	0.205	40	0	in-vitro	ACABMM
O=C([O-])C(=O)c1ccc(O)cc1O	1587808	229142585	/nfs/dbraw/zinc/14/25/85/229142585.db2.gz	OENIGRGCZNNZQB-UHFFFAOYSA-N	-1	1	182.131	0.365	40	0		ACABMM
COc1cnc(F)c([O-])c1	209811673	325626957	/nfs/dbraw/zinc/62/69/57/325626957.db2.gz	KLIJKVHPBURIRJ-UHFFFAOYSA-N	-1	1	143.117	0.935	40	0		ACABMM
O=Cc1ccc(O)c(CC(=O)[O-])c1	225720750	325629857	/nfs/dbraw/zinc/62/98/57/325629857.db2.gz	KWEDJHLBEHVILV-UHFFFAOYSA-N	-1	1	180.159	0.832	40	0		ACABMM
O=NC1=CN[N-]C(=O)C1Cl	967201	342942481	/nfs/dbraw/zinc/94/24/81/342942481.db2.gz	NGNYUVPNBAQMFQ-UHFFFAOYSA-N	-1	1	161.548	0.224	40	0		ACABMM
NCC(=O)Nc1ccc(C(=O)[O-])cc1	1597993	342950885	/nfs/dbraw/zinc/95/08/85/342950885.db2.gz	BAWQXMLVKPUULE-UHFFFAOYSA-N	-1	1	194.190	0.282	40	0		ACABMM
O=[P@H]([O-])c1cccnc1	1622766	342952593	/nfs/dbraw/zinc/95/25/93/342952593.db2.gz	CXCXPVAYKPQSHY-UHFFFAOYSA-N	-1	1	143.082	0.174	40	0		ACABMM
CC(C)n1c(=O)[n-]c(=O)n1C(C)C	1661065	342954855	/nfs/dbraw/zinc/95/48/55/342954855.db2.gz	FUPIHZLHPHQVJZ-UHFFFAOYSA-N	-1	1	185.227	0.500	40	0		ACABMM
Cc1nn(C)c(=S)[n-]c1=O	1686838	342958496	/nfs/dbraw/zinc/95/84/96/342958496.db2.gz	CMWCHDNPDHNJGM-UHFFFAOYSA-N	-1	1	157.198	0.146	40	0		ACABMM
CC(C)c1[nH]c(=O)[n-]c(=O)c1Cl	1689133	342958827	/nfs/dbraw/zinc/95/88/27/342958827.db2.gz	OXHLDKBZNVYAHH-UHFFFAOYSA-N	-1	1	188.614	0.840	40	0		ACABMM
Cc1c[nH+]cc(C)c1P(=O)([O-])[O-]	1866830	342965624	/nfs/dbraw/zinc/96/56/24/342965624.db2.gz	ZIISURSPDUJINV-UHFFFAOYSA-N	-1	1	187.135	0.501	40	0		ACABMM
CCc1c([O-])n2cnnc2[nH]c1=O	2432186	342972405	/nfs/dbraw/zinc/97/24/05/342972405.db2.gz	HSIYYXKYQGWEPN-UHFFFAOYSA-N	-1	1	180.167	0.098	40	0		ACABMM
CC(C)[P@](=O)([O-])O	2565968	342977383	/nfs/dbraw/zinc/97/73/83/342977383.db2.gz	ATLPLEZDTSBZQG-UHFFFAOYSA-N	-1	1	124.076	0.573	40	0		ACABMM
Cc1cccc([C@H](N)C(=O)[O-])n1	4202357	342988109	/nfs/dbraw/zinc/98/81/09/342988109.db2.gz	MUCHIQLOMRSBSC-ZETCQYMHSA-N	-1	1	166.180	0.474	40	0		ACABMM
Cc1cccc([C@@H](N)C(=O)[O-])n1	4204130	342988615	/nfs/dbraw/zinc/98/86/15/342988615.db2.gz	MUCHIQLOMRSBSC-SSDOTTSWSA-N	-1	1	166.180	0.474	40	0		ACABMM
C[C@]1(C(=O)[O-])NCCS1	4994800	342997930	/nfs/dbraw/zinc/99/79/30/342997930.db2.gz	VSLZHFWGCVPVOO-YFKPBYRVSA-N	-1	1	147.199	0.124	40	0		ACABMM
CC[C@]1(C)N[C@@H](C(=O)[O-])CS1	5180970	342999411	/nfs/dbraw/zinc/99/94/11/342999411.db2.gz	HKDAFCRJEPXVCP-IYSWYEEDSA-N	-1	1	175.253	0.902	40	0		ACABMM
CC[C@@]1(C)N[C@@H](C(=O)[O-])CS1	5180972	342999439	/nfs/dbraw/zinc/99/94/39/342999439.db2.gz	HKDAFCRJEPXVCP-VDTYLAMSSA-N	-1	1	175.253	0.902	40	0		ACABMM
CC[C@]1(C)N[C@H](C(=O)[O-])CS1	5180967	342999493	/nfs/dbraw/zinc/99/94/93/342999493.db2.gz	HKDAFCRJEPXVCP-CAHLUQPWSA-N	-1	1	175.253	0.902	40	0		ACABMM
CC[C@@]1(C)N[C@H](C(=O)[O-])CS1	5180969	342999587	/nfs/dbraw/zinc/99/95/87/342999587.db2.gz	HKDAFCRJEPXVCP-FSPLSTOPSA-N	-1	1	175.253	0.902	40	0		ACABMM
Cc1ccn2c(=O)cc([O-])nc2c1	5296426	343000646	/nfs/dbraw/zinc/00/06/46/343000646.db2.gz	YZEPPXWJRMSDLI-UHFFFAOYSA-N	-1	1	176.175	0.617	40	0		ACABMM
CNC(=O)N(C)C[P@](=O)([O-])OC	5430589	343002804	/nfs/dbraw/zinc/00/28/04/343002804.db2.gz	OAIKDKALESQDSO-UHFFFAOYSA-N	-1	1	196.143	0.047	40	0		ACABMM
CCC1(CC)C(=O)[N-]C(=O)N(C)C1=O	5508997	343004279	/nfs/dbraw/zinc/00/42/79/343004279.db2.gz	FWJKNZONDWOGMI-UHFFFAOYSA-N	-1	1	198.222	0.501	40	0	world	ACABMM
CC(C)Sc1nc(N)cc(=O)[n-]1	6493115	343015177	/nfs/dbraw/zinc/01/51/77/343015177.db2.gz	FGDANRYLLKOHPV-UHFFFAOYSA-N	-1	1	185.252	0.853	40	0		ACABMM
C[C@]1(C(F)(F)F)NC(=O)[N-]C1=O	6668074	343015905	/nfs/dbraw/zinc/01/59/05/343015905.db2.gz	NUTFDISMZVUEBO-BYPYZUCNSA-N	-1	1	182.101	0.147	40	0		ACABMM
Cc1[nH]nc2c(=N[O-])nc[nH]c12	8627268	343019177	/nfs/dbraw/zinc/01/91/77/343019177.db2.gz	VGIYNAGGMUICFN-UHFFFAOYSA-N	-1	1	165.156	0.462	40	0		ACABMM
Cc1nc2oc(=O)cc(C)c2c(=O)[n-]1	8651692	343019663	/nfs/dbraw/zinc/01/96/63/343019663.db2.gz	LDWRCKVIXHOGQE-UHFFFAOYSA-N	-1	1	192.174	0.905	40	0		ACABMM
CC(C)c1nc(CC(=O)[O-])n[nH]1	14000440	343038186	/nfs/dbraw/zinc/03/81/86/343038186.db2.gz	HGZUYYDHNDOCLA-UHFFFAOYSA-N	-1	1	169.184	0.555	40	0		ACABMM
Cc1n[nH]c(=S)[n-]c1=O	16039605	343043144	/nfs/dbraw/zinc/04/31/44/343043144.db2.gz	XDWRDBJEIRLTFD-UWTATZPHSA-N	-1	1	143.171	0.242	40	0		ACABMM
CCc1n[nH]c(=S)[n-]c1=O	16887340	343044716	/nfs/dbraw/zinc/04/47/16/343044716.db2.gz	NBZOSCCFHLYVDE-UHFFFAOYSA-N	-1	1	157.198	0.802	40	0		ACABMM
Cc1nc(N)c(N=O)c(=O)[n-]1	16951967	343045198	/nfs/dbraw/zinc/04/51/98/343045198.db2.gz	DRDJDNORXOOBHR-UHFFFAOYSA-N	-1	1	154.129	0.058	40	0	in-vitro	ACABMM
CC[C@H](C)c1c([O-])nc(N)[nH]c1=O	17111584	343046049	/nfs/dbraw/zinc/04/60/49/343046049.db2.gz	OIOCSEBEOUVFGB-BYPYZUCNSA-N	-1	1	183.211	0.571	40	0		ACABMM
Cc1nc2[nH]c(=S)[nH]c2c(=O)[n-]1	17298998	343046428	/nfs/dbraw/zinc/04/64/28/343046428.db2.gz	IJMNCEKDBNAZCF-UHFFFAOYSA-N	-1	1	182.208	0.617	40	0		ACABMM
C[N@@H+]1[C@H](C(=O)[O-])CCC[C@@H]1C(=O)[O-]	17778226	343047151	/nfs/dbraw/zinc/04/71/51/343047151.db2.gz	RNUBJWUYDSOLNB-OLQVQODUSA-N	-1	1	187.195	0.009	40	0		ACABMM
Cc1nc2[n-]cnn2c(=O)c1C	18221916	343048531	/nfs/dbraw/zinc/04/85/31/343048531.db2.gz	MZDJWAYBZILCHS-UHFFFAOYSA-N	-1	1	164.168	0.447	40	0		ACABMM
Cc1n[nH]c(CCC(=O)[O-])n1	19093607	343051128	/nfs/dbraw/zinc/05/11/28/343051128.db2.gz	VZTGISIKQXYKIJ-UHFFFAOYSA-N	-1	1	155.157	0.130	40	0		ACABMM
C[C@H](NCc1ccco1)C(=O)[O-]	20216490	343069588	/nfs/dbraw/zinc/06/95/88/343069588.db2.gz	VUBJFICSUDBNJD-LURJTMIESA-N	-1	1	169.180	0.842	40	0		ACABMM
CN(C)Cc1scnc1C(=O)[O-]	36290741	343143257	/nfs/dbraw/zinc/14/32/57/343143257.db2.gz	ZZWVZBTZDQAMBY-UHFFFAOYSA-N	-1	1	186.236	0.903	40	0		ACABMM
Cc1cc(=O)[n-]c(-c2cnn(C)c2)n1	37409066	343168176	/nfs/dbraw/zinc/16/81/76/343168176.db2.gz	ZCFYHLSIKNXHBR-UHFFFAOYSA-N	-1	1	190.206	0.479	40	0		ACABMM
CCn1ncc([O-])c(Cl)c1=O	39038606	343193175	/nfs/dbraw/zinc/19/31/75/343193175.db2.gz	QSMJDUYHPSVTBH-UHFFFAOYSA-N	-1	1	174.587	0.622	40	0		ACABMM
Cc1ccc([O-])c(S(N)(=O)=O)c1	39054042	343194841	/nfs/dbraw/zinc/19/48/41/343194841.db2.gz	NKJWGBDYMKUCMF-UHFFFAOYSA-N	-1	1	187.220	0.348	40	0		ACABMM
Cc1cc(=O)[n-]c(NNC(C)C)n1	53944074	343317013	/nfs/dbraw/zinc/31/70/13/343317013.db2.gz	ZXRJPUOIUHUQNS-UHFFFAOYSA-N	-1	1	182.227	0.403	40	0		ACABMM
CCSc1nc(OC)cc(=O)[n-]1	59417354	343344386	/nfs/dbraw/zinc/34/43/86/343344386.db2.gz	MHJFSXBWSIUFHS-UHFFFAOYSA-N	-1	1	186.236	0.891	40	0		ACABMM
CC(C)c1cc(=O)[n-]c(CO)n1	62701766	343377221	/nfs/dbraw/zinc/37/72/21/343377221.db2.gz	IGVIIUHTFPBSJO-UHFFFAOYSA-N	-1	1	168.196	0.386	40	0		ACABMM
CCn1c(=S)[n-]nc(C)c1=O	70451416	343487421	/nfs/dbraw/zinc/48/74/21/343487421.db2.gz	CFGKEOHTENGQGO-UHFFFAOYSA-N	-1	1	171.225	0.629	40	0		ACABMM
CC1(C)CC(=O)[N-]O1	71973291	343559595	/nfs/dbraw/zinc/55/95/95/343559595.db2.gz	LXZYXGPGJLIZKU-UHFFFAOYSA-N	-1	1	115.132	0.217	40	0	in-vitro	ACABMM
CCn1[nH]cc(C(=O)[O-])c1=O	72226497	343566846	/nfs/dbraw/zinc/56/68/46/343566846.db2.gz	UFKCNHBDJUHCNT-UHFFFAOYSA-N	-1	1	156.141	0.307	40	0		ACABMM
CCn1cc(-c2nccc(=O)[n-]2)cn1	72226209	343566969	/nfs/dbraw/zinc/56/69/69/343566969.db2.gz	NDQNRPYVNCFNFR-UHFFFAOYSA-N	-1	1	190.206	0.653	40	0		ACABMM
O=C([O-])C1=CCN2C=NCC2=C1	72232764	343567651	/nfs/dbraw/zinc/56/76/51/343567651.db2.gz	VPGSLDHEXMUSIS-UHFFFAOYSA-N	-1	1	164.164	0.239	40	0		ACABMM
Cc1nc[nH]c1C=CC(=O)[O-]	83307368	343618306	/nfs/dbraw/zinc/61/83/06/343618306.db2.gz	XTMSURALGGKSHL-IHWYPQMZSA-N	-1	1	152.153	0.816	40	0		ACABMM
CC(C)OCc1cc(=O)[n-]c(CO)n1	95093988	343681148	/nfs/dbraw/zinc/68/11/48/343681148.db2.gz	SUYXWBYYQROWCV-UHFFFAOYSA-N	-1	1	198.222	0.187	40	0		ACABMM
CC1CC(c2cc(=O)[n-]c(CO)n2)C1	95093979	343681427	/nfs/dbraw/zinc/68/14/27/343681427.db2.gz	STGZXSFNJGWRRB-UHFFFAOYSA-N	-1	1	194.234	0.776	40	0		ACABMM
Nc1c[nH]c2nnc(C(=O)[O-])c-2c1	96320728	343695878	/nfs/dbraw/zinc/69/58/78/343695878.db2.gz	OAUQEPCCKKOLPS-UHFFFAOYSA-N	-1	1	178.151	0.238	40	0		ACABMM
C[C@H](O)c1ncc([O-])cn1	96361370	343696723	/nfs/dbraw/zinc/69/67/23/343696723.db2.gz	NTYOXGALQDHZEW-BYPYZUCNSA-N	-1	1	140.142	0.236	40	0		ACABMM
CCCc1[n-][nH]c(=O)c1C	100020513	343708950	/nfs/dbraw/zinc/70/89/50/343708950.db2.gz	AKKJMDKYKXLXAJ-YFKPBYRVSA-N	-1	1	140.186	0.908	40	0		ACABMM
CCCc1[n-][nH]c(=O)c1C	100020511	343708982	/nfs/dbraw/zinc/70/89/82/343708982.db2.gz	AKKJMDKYKXLXAJ-RXMQYKEDSA-N	-1	1	140.186	0.908	40	0		ACABMM
CC[C@H](C)[C@@H]1NC(=O)C(=C(C)[O-])C1=O	100123725	343711470	/nfs/dbraw/zinc/71/14/70/343711470.db2.gz	KLBSRSYHIIAQTG-GEVIPFJHSA-N	-1	1	197.234	0.305	40	0	in-vitro	ACABMM
CCn1c([O-])cc(C)c(N)c1=O	100230299	343713240	/nfs/dbraw/zinc/71/32/40/343713240.db2.gz	COPMTEVZBURYGH-UHFFFAOYSA-N	-1	1	168.196	0.464	40	0		ACABMM
CC[C@H](C)[C@H]1NC(=O)C(=C(C)[O-])C1=O	100272011	343714515	/nfs/dbraw/zinc/71/45/15/343714515.db2.gz	KLBSRSYHIIAQTG-APQOSEDMSA-N	-1	1	197.234	0.305	40	0	in-vitro	ACABMM
CCC(=O)C1=C([O-])CCC1=O	100672157	343719754	/nfs/dbraw/zinc/71/97/54/343719754.db2.gz	OHYCPNMLWIKIPO-UHFFFAOYSA-N	-1	1	154.165	0.514	40	0		ACABMM
C[P@]1(=O)CC[C@H]([P@](=O)([O-])O)C1	104508212	343731813	/nfs/dbraw/zinc/73/18/13/343731813.db2.gz	LKUQCDZDIFQNHR-RRAGMBSWSA-N	-1	1	198.095	0.929	40	0		ACABMM
C[P@]1(=O)CC[C@@H]([P@](=O)([O-])O)C1	104508222	343731889	/nfs/dbraw/zinc/73/18/89/343731889.db2.gz	LKUQCDZDIFQNHR-FWOIEVBISA-N	-1	1	198.095	0.929	40	0		ACABMM
C[P@@]1(=O)CC[C@@H]([P@](=O)([O-])O)C1	104508217	343731918	/nfs/dbraw/zinc/73/19/18/343731918.db2.gz	LKUQCDZDIFQNHR-GPXNAGAYSA-N	-1	1	198.095	0.929	40	0		ACABMM
C[P@@]1(=O)CC[C@H]([P@](=O)([O-])O)C1	104508206	343732052	/nfs/dbraw/zinc/73/20/52/343732052.db2.gz	LKUQCDZDIFQNHR-XUOSJQGZSA-N	-1	1	198.095	0.929	40	0		ACABMM
Cc1ccc2c(c1)c(=O)cc([O-])n2N	104815895	343735828	/nfs/dbraw/zinc/73/58/28/343735828.db2.gz	RMXNAOFVVNJYMO-UHFFFAOYSA-N	-1	1	190.202	0.729	40	0		ACABMM
Cc1nc(O)c(CC(=O)[O-])s1	106775219	343738629	/nfs/dbraw/zinc/73/86/29/343738629.db2.gz	PTEMUIIFSJGBFP-UHFFFAOYSA-N	-1	1	173.193	0.784	40	0		ACABMM
Cn1[n-]c2c(c1=O)CCC2	116396570	343769673	/nfs/dbraw/zinc/76/96/73/343769673.db2.gz	DATJMXUPCFGGKN-UHFFFAOYSA-N	-1	1	138.170	0.614	40	0		ACABMM
CC(C)n1cc[n-]c(=O)c1=O	144565190	344028192	/nfs/dbraw/zinc/02/81/92/344028192.db2.gz	TXZXBDHQIUALAS-UHFFFAOYSA-N	-1	1	154.169	0.118	40	0		ACABMM
Cn1ncc2c(=O)c(Cl)c[n-]c21	156989208	344098899	/nfs/dbraw/zinc/09/88/99/344098899.db2.gz	QATRIJQJWBXKQF-UHFFFAOYSA-N	-1	1	183.598	0.915	40	0		ACABMM
Nc1cc(C(=O)[O-])c2nc[nH]c2c1	212689386	344380348	/nfs/dbraw/zinc/38/03/48/344380348.db2.gz	WVWFECYRTRIBIG-UHFFFAOYSA-N	-1	1	177.163	0.843	40	0		ACABMM
CN1C[C@@H](C(=O)[O-])OC(C)(C)C1	219443587	344423996	/nfs/dbraw/zinc/42/39/96/344423996.db2.gz	QEAZTNFRUQGZAM-LURJTMIESA-N	-1	1	173.212	0.180	40	0		ACABMM
CN1C[C@H](C(=O)[O-])OC(C)(C)C1	219443510	344424208	/nfs/dbraw/zinc/42/42/08/344424208.db2.gz	QEAZTNFRUQGZAM-ZCFIWIBFSA-N	-1	1	173.212	0.180	40	0		ACABMM
CC(C)Cc1cc(=O)[n-]c(CO)n1	219778094	344428289	/nfs/dbraw/zinc/42/82/89/344428289.db2.gz	CFNCMQQCJAPCRG-UHFFFAOYSA-N	-1	1	182.223	0.461	40	0		ACABMM
COc1cccc2[n-]ncc(=O)c12	220182708	344431029	/nfs/dbraw/zinc/43/10/29/344431029.db2.gz	MAIXQAWVNZRFCJ-UHFFFAOYSA-N	-1	1	176.175	0.932	40	0		ACABMM
CC(C)Cn1cc[n-]c(=O)c1=O	227935786	344551237	/nfs/dbraw/zinc/55/12/37/344551237.db2.gz	UBJADORVSNCNPQ-UHFFFAOYSA-N	-1	1	168.196	0.605	40	0		ACABMM
Nc1nc(OC2CCC2)cc(=O)[n-]1	253536162	344934726	/nfs/dbraw/zinc/93/47/26/344934726.db2.gz	JTDFNLVJNJTRBN-UHFFFAOYSA-N	-1	1	181.195	0.696	40	0		ACABMM
CC[C@@]1(C)CC12C(=O)[N-]C(=O)NC2=O	256054557	344940001	/nfs/dbraw/zinc/94/00/01/344940001.db2.gz	WUBFJNCBEOHRPB-QMMMGPOBSA-N	-1	1	196.206	0.159	40	0		ACABMM
CC[C@]1(C)CC12C(=O)[N-]C(=O)NC2=O	256054556	344940157	/nfs/dbraw/zinc/94/01/57/344940157.db2.gz	WUBFJNCBEOHRPB-MRVPVSSYSA-N	-1	1	196.206	0.159	40	0		ACABMM
O=c1[n-]ccn(C2CCCC2)c1=O	409422682	346679445	/nfs/dbraw/zinc/67/94/45/346679445.db2.gz	JMUHOTOAPAQFBG-UHFFFAOYSA-N	-1	1	180.207	0.652	40	0		ACABMM
CC(C)CCn1cc[n-]c(=O)c1=O	409423136	346680140	/nfs/dbraw/zinc/68/01/40/346680140.db2.gz	OYSRXXWPJQNYRM-UHFFFAOYSA-N	-1	1	182.223	0.583	40	0		ACABMM
O=c1[nH][n-]cc1Sc1nc[nH]n1	618255199	347187640	/nfs/dbraw/zinc/18/76/40/347187640.db2.gz	RGKYAVJATZAVHG-UHFFFAOYSA-N	-1	1	183.196	0.385	40	0		ACABMM
O=C1[N-]C(=O)C(=CNC2CC2)S1	618254927	347187916	/nfs/dbraw/zinc/18/79/16/347187916.db2.gz	KDPNGYCJSNFLLY-HYXAFXHYSA-N	-1	1	184.220	0.563	40	0		ACABMM
O=c1[n-]c2nc[nH]c(=S)c2[nH]1	1595878	351289280	/nfs/dbraw/zinc/28/92/80/351289280.db2.gz	OIZCDCVIFRRJFF-UHFFFAOYSA-N	-1	1	168.181	0.309	40	0		ACABMM
S=c1[n-]nc2scnn12	1657458	351292517	/nfs/dbraw/zinc/29/25/17/351292517.db2.gz	WNZPQPFPORBBPG-UHFFFAOYSA-N	-1	1	158.211	0.848	40	0		ACABMM
C[C@@]1(C(=O)[O-])NCCS1	1703741	351296246	/nfs/dbraw/zinc/29/62/46/351296246.db2.gz	VSLZHFWGCVPVOO-RXMQYKEDSA-N	-1	1	147.199	0.124	40	0		ACABMM
CCO[P@](=O)([O-])C(N)=O	1842426	351300391	/nfs/dbraw/zinc/30/03/91/351300391.db2.gz	UCHDFLNGIZUADY-UHFFFAOYSA-N	-1	1	153.074	0.287	40	0	in-vitro	ACABMM
O=c1[nH]cnc2[n-]c(Cl)nc12	4429560	351329149	/nfs/dbraw/zinc/32/91/49/351329149.db2.gz	UBAQSWBFKWMYJK-UHFFFAOYSA-N	-1	1	170.559	0.300	40	0		ACABMM
O=Cc1nc2ccccc2c(=O)[n-]1	5729165	351346155	/nfs/dbraw/zinc/34/61/55/351346155.db2.gz	WRESPKSRAUTUGF-UHFFFAOYSA-N	-1	1	174.159	0.736	40	0		ACABMM
O=S(=O)([O-])c1ccc([O-])c[nH+]1	6088380	351348948	/nfs/dbraw/zinc/34/89/48/351348948.db2.gz	SYFBIBPUIWDDJU-UHFFFAOYSA-N	-1	1	175.165	0.034	40	0		ACABMM
NC(=O)c1nc2ccccc2c(=O)[n-]1	6448937	351351283	/nfs/dbraw/zinc/35/12/83/351351283.db2.gz	NEAVOMKVDBRKGY-UHFFFAOYSA-N	-1	1	189.174	0.022	40	0		ACABMM
CCS(=O)(=O)[N-]c1ccn(C)n1	14248701	351372052	/nfs/dbraw/zinc/37/20/52/351372052.db2.gz	IAHLGNGHKJCWIQ-UHFFFAOYSA-N	-1	1	189.240	0.182	40	0		ACABMM
O=c1cc([O-])[nH]c2c(O)cccc12	14684910	351376126	/nfs/dbraw/zinc/37/61/26/351376126.db2.gz	LXBDEBBMABEMNY-UHFFFAOYSA-N	-1	1	177.159	0.939	40	0		ACABMM
CCOc1nc2no[nH]c-2nc1=N[O-]	16688049	351380018	/nfs/dbraw/zinc/38/00/18/351380018.db2.gz	UZWNUGBRMFFUMQ-UHFFFAOYSA-N	-1	1	197.154	0.213	40	0		ACABMM
O=c1[n-]c2nc(=S)[nH]cc2[nH]1	16970394	351381709	/nfs/dbraw/zinc/38/17/09/351381709.db2.gz	DXKLAQMZDYZMFM-UHFFFAOYSA-N	-1	1	168.181	0.309	40	0		ACABMM
CC[C@@H](C)c1c([O-])nc(N)[nH]c1=O	17111582	351382167	/nfs/dbraw/zinc/38/21/67/351382167.db2.gz	OIOCSEBEOUVFGB-SCSAIBSYSA-N	-1	1	183.211	0.571	40	0		ACABMM
O=c1[n-]c(=S)cc(O)[nH]1	17779396	351383574	/nfs/dbraw/zinc/38/35/74/351383574.db2.gz	HCFLFBOWTIRGOA-UHFFFAOYSA-N	-1	1	144.155	0.138	40	0		ACABMM
CCSc1ncc(N)c(=O)[n-]1	17824431	351384174	/nfs/dbraw/zinc/38/41/74/351384174.db2.gz	QDJFYPJDXCWGLG-UHFFFAOYSA-N	-1	1	171.225	0.464	40	0		ACABMM
O=[P@@]([O-])(O)[C@@H](O)c1ccncc1	26277005	351418001	/nfs/dbraw/zinc/41/80/01/351418001.db2.gz	YLAIKVDOERQUIK-ZCFIWIBFSA-N	-1	1	189.107	0.250	40	0		ACABMM
O=[P@@]([O-])(O)[C@H](O)c1ccncc1	26277011	351418119	/nfs/dbraw/zinc/41/81/19/351418119.db2.gz	YLAIKVDOERQUIK-LURJTMIESA-N	-1	1	189.107	0.250	40	0		ACABMM
S=C([S-])N1CCNCC1	31291874	351423474	/nfs/dbraw/zinc/42/34/74/351423474.db2.gz	IDIICHZCEIGXGB-UHFFFAOYSA-N	-1	1	162.283	0.106	40	0	endogenous,in-man	ACABMM
CCOc1cnc[n-]c1=O	33854913	351432739	/nfs/dbraw/zinc/43/27/39/351432739.db2.gz	UHKRHNIGJXUSMF-UHFFFAOYSA-N	-1	1	140.142	0.169	40	0		ACABMM
OCCn1ncc2c(=S)[n-]cnc21	36724857	351458993	/nfs/dbraw/zinc/45/89/93/351458993.db2.gz	SQXDZRCHLUMEDK-UHFFFAOYSA-N	-1	1	196.235	0.107	40	0		ACABMM
O=[P@@]([O-])(O)CN1CCSCC1	40175473	351505431	/nfs/dbraw/zinc/50/54/31/351505431.db2.gz	DKWYDVSKHNNTKP-UHFFFAOYSA-N	-1	1	197.196	0.170	40	0		ACABMM
O=[P@]([O-])(O)CN1CCSCC1	40175473	351505432	/nfs/dbraw/zinc/50/54/32/351505432.db2.gz	DKWYDVSKHNNTKP-UHFFFAOYSA-N	-1	1	197.196	0.170	40	0		ACABMM
O=c1cc(C2CCC2)nc(CO)[n-]1	62701331	351588835	/nfs/dbraw/zinc/58/88/35/351588835.db2.gz	WUJBWYBFODHRTE-UHFFFAOYSA-N	-1	1	180.207	0.530	40	0		ACABMM
[O-]c1cnccc1F	71255378	351609957	/nfs/dbraw/zinc/60/99/57/351609957.db2.gz	QDRZHKUAOGGIPE-UHFFFAOYSA-N	-1	1	113.091	0.926	40	0	in-vitro	ACABMM
O=c1cc(C2CCCC2)nc(CO)[n-]1	72207435	351615955	/nfs/dbraw/zinc/61/59/55/351615955.db2.gz	TZXKJGXRPNPXQI-UHFFFAOYSA-N	-1	1	194.234	0.920	40	0		ACABMM
O=c1cc([C@@H]2CCCO2)nc(CO)[n-]1	72207437	351615966	/nfs/dbraw/zinc/61/59/66/351615966.db2.gz	FSFMAEDUCBQUOM-ZETCQYMHSA-N	-1	1	196.206	0.114	40	0		ACABMM
O=c1cc([C@H]2CCCO2)nc(CO)[n-]1	72207438	351616309	/nfs/dbraw/zinc/61/63/09/351616309.db2.gz	FSFMAEDUCBQUOM-SSDOTTSWSA-N	-1	1	196.206	0.114	40	0		ACABMM
S=c1[n-]nc2cnccn12	87780687	351661098	/nfs/dbraw/zinc/66/10/98/351661098.db2.gz	OROXSQVHXCYYMR-UHFFFAOYSA-N	-1	1	152.182	0.413	40	0		ACABMM
O=Cc1c([O-])cc(O)c(C=O)c1O	95830575	351674802	/nfs/dbraw/zinc/67/48/02/351674802.db2.gz	XMOLQZRXGOOMRJ-UHFFFAOYSA-N	-1	1	182.131	0.428	40	0	in-vitro	ACABMM
CCS(=O)(=O)c1cn[n-]c1	96522105	351681848	/nfs/dbraw/zinc/68/18/48/351681848.db2.gz	VNYZIUGJQHMJHT-UHFFFAOYSA-N	-1	1	160.198	0.203	40	0		ACABMM
OCc1n[n-]c(=S)n1CC1CC1	96530435	351683602	/nfs/dbraw/zinc/68/36/02/351683602.db2.gz	YPUFTURFDBCLFB-UHFFFAOYSA-N	-1	1	185.252	0.843	40	0		ACABMM
O=c1cc2[n-][nH]cc-2c(F)c1	100351263	351695050	/nfs/dbraw/zinc/69/50/50/351695050.db2.gz	QKTJCWQWRFGFDL-UHFFFAOYSA-N	-1	1	152.128	0.947	40	0		ACABMM
O=c1ccnc(-c2cn[nH]c2)[n-]1	103636053	351708597	/nfs/dbraw/zinc/70/85/97/351708597.db2.gz	ROPHZPVPCZTZTK-UHFFFAOYSA-N	-1	1	162.152	0.572	40	0		ACABMM
O=Cc1occc(=O)c1[O-]	107115516	351717505	/nfs/dbraw/zinc/71/75/05/351717505.db2.gz	FFYKXYYUGGGAKO-UHFFFAOYSA-N	-1	1	140.094	0.158	40	0		ACABMM
O=c1cc(O)nc(C(F)F)[n-]1	118071034	351725751	/nfs/dbraw/zinc/72/57/51/351725751.db2.gz	XPQIEWVNVRVIHS-UHFFFAOYSA-N	-1	1	162.095	0.825	40	0		ACABMM
CCOc1cn[nH]c1CC(=O)[O-]	225770157	351799605	/nfs/dbraw/zinc/79/96/05/351799605.db2.gz	IAOFOEIRRYYLMR-UHFFFAOYSA-N	-1	1	170.168	0.436	40	0		ACABMM
CCC1(c2cc(=O)[nH][n-]2)COC1	575421967	352199011	/nfs/dbraw/zinc/19/90/11/352199011.db2.gz	DIUFMZSRKTZYFR-UHFFFAOYSA-N	-1	1	168.196	0.793	40	0		ACABMM
CC1(c2cc(=O)[nH][n-]2)COC1	575422943	352199205	/nfs/dbraw/zinc/19/92/05/352199205.db2.gz	KLMMWFXQGNELAO-UHFFFAOYSA-N	-1	1	154.169	0.403	40	0		ACABMM
O=C([O-])[C@H]1CCCc2cn[nH]c2C1	575425222	352201030	/nfs/dbraw/zinc/20/10/30/352201030.db2.gz	RJAINHZAZYVTMM-LURJTMIESA-N	-1	1	180.207	0.989	40	0		ACABMM
O=C([O-])[C@@H]1CCCc2cn[nH]c2C1	575425223	352201058	/nfs/dbraw/zinc/20/10/58/352201058.db2.gz	RJAINHZAZYVTMM-ZCFIWIBFSA-N	-1	1	180.207	0.989	40	0		ACABMM
O=c1[n-]c(=O)c(Cl)c(C(F)F)[nH]1	217588076	371711134	/nfs/dbraw/zinc/71/11/34/371711134.db2.gz	PLFPQNIGDSCKDF-UHFFFAOYSA-N	-1	1	196.540	0.654	40	0		ACABMM
O=C1C=C([O-])[C@H]2CCCC[N@@H+]2C1	228980930	375424161	/nfs/dbraw/zinc/42/41/61/375424161.db2.gz	YIPDZGXSYWVDBC-MRVPVSSYSA-N	-1	1	167.208	0.383	40	0		ACABMM
O=C1C=C([O-])[C@H]2CCCCN2C1	228980930	375424165	/nfs/dbraw/zinc/42/41/65/375424165.db2.gz	YIPDZGXSYWVDBC-MRVPVSSYSA-N	-1	1	167.208	0.383	40	0		ACABMM
O=C1C=C([O-])[C@@H]2CCCC[N@@H+]2C1	228980948	375424281	/nfs/dbraw/zinc/42/42/81/375424281.db2.gz	YIPDZGXSYWVDBC-QMMMGPOBSA-N	-1	1	167.208	0.383	40	0		ACABMM
O=C1C=C([O-])[C@@H]2CCCCN2C1	228980948	375424284	/nfs/dbraw/zinc/42/42/84/375424284.db2.gz	YIPDZGXSYWVDBC-QMMMGPOBSA-N	-1	1	167.208	0.383	40	0		ACABMM
Cc1n[nH]c(=S)[n-]c1=O	16039604	409314460	/nfs/dbraw/zinc/31/44/60/409314460.db2.gz	XDWRDBJEIRLTFD-REOHCLBHSA-N	-1	1	143.171	0.242	40	0		ACABMM
CCOC=C1SC(=O)[N-]C1=O	199075134	409508640	/nfs/dbraw/zinc/50/86/40/409508640.db2.gz	DZOIDBWQADXOQX-ARJAWSKDSA-N	-1	1	173.193	0.847	40	0		ACABMM
Cc1c[nH]c2nnc(C(=O)[O-])c-2c1	214874642	1224218468	/nfs/dbraw/zinc/21/84/68/1224218468.db2.gz	MRNOYLANKIAGBI-UHFFFAOYSA-N	-1	1	177.163	0.965	40	0		ACABMM
[O-]c1cnc(F)nc1	217995894	526375821	/nfs/dbraw/zinc/37/58/21/526375821.db2.gz	IGGYUTVDIMQTGM-UHFFFAOYSA-N	-1	1	114.079	0.321	40	0	in-vitro	ACABMM