smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[n-]cnn1P	299754521	582515524	/nfs/dbraw/zinc/51/55/24/582515524.db2.gz	DNWALPMEBQXTAQ-UHFFFAOYSA-N	-1	1	117.048	-0.790	40	0		ABABMM
CN(C)c1nn[n-]n1	5965419	1442467194	/nfs/dbraw/zinc/46/71/94/1442467194.db2.gz	XUYRDKGAGMTGRC-UHFFFAOYSA-N	-1	1	113.124	-0.734	40	0		ABABMM
CN1CC=Nc2c1nc(N)[n-]c2=O	17107472	132183569	/nfs/dbraw/zinc/18/35/69/132183569.db2.gz	NJYUAWHEKRBMQB-UHFFFAOYSA-N	-1	1	179.183	-0.496	40	0	in-vivo	ABABMM
Cc1[nH]c(=O)[n-]c(=O)c1F	1665344	342955216	/nfs/dbraw/zinc/95/52/16/342955216.db2.gz	HHVJAXFFVMSNFF-UHFFFAOYSA-N	-1	1	144.105	-0.489	40	0		ABABMM
Cc1c([O-])nc(N(C)C)[nH]c1=O	2576760	342978396	/nfs/dbraw/zinc/97/83/96/342978396.db2.gz	OVVNGZOFHDTRBC-UHFFFAOYSA-N	-1	1	169.184	-0.150	40	0		ABABMM
CCn1c(N)c(N)c(=O)[n-]c1=S	5599590	343005569	/nfs/dbraw/zinc/00/55/69/343005569.db2.gz	PLNPYJMQTCNOJB-UHFFFAOYSA-N	-1	1	186.240	-0.284	40	0		ABABMM
C[C@H](N)S(=O)(=O)[O-]	5699795	343006715	/nfs/dbraw/zinc/00/67/15/343006715.db2.gz	SDHMGKANHNMOSS-UWTATZPHSA-N	-1	1	125.149	-0.821	40	0		ABABMM
Cc1nc(N)[n-]c(=O)c1C=O	8616228	343019033	/nfs/dbraw/zinc/01/90/33/343019033.db2.gz	PNPAUTSOHWSEGU-UHFFFAOYSA-N	-1	1	153.141	-0.527	40	0		ABABMM
Cc1nc(N)c(N)c(=O)[n-]1	18167632	343048415	/nfs/dbraw/zinc/04/84/15/343048415.db2.gz	ZYTSUWIWLUKHJR-UHFFFAOYSA-N	-1	1	140.146	-0.757	40	0	in-vitro	ABABMM
C[NH2+]CCP(=O)([O-])[O-]	56871180	343336118	/nfs/dbraw/zinc/33/61/18/343336118.db2.gz	KMMKKNKMHUQJAW-UHFFFAOYSA-N	-1	1	139.091	-0.617	40	0	in-vitro	ABABMM
CN1CCO[C@@](C)(C(=O)[O-])C1	72344111	343569916	/nfs/dbraw/zinc/56/99/16/343569916.db2.gz	URSUNMFDOGGAQG-SSDOTTSWSA-N	-1	1	159.185	-0.208	40	0		ABABMM
C/C=c1\[n-]c(=O)/c(=C/C=C/C)[nH]c1=O	18183028	166069981	/nfs/dbraw/zinc/06/99/81/166069981.db2.gz	UHBPRMLPYREFEJ-HDTYTTFQSA-N	-1	1	192.218	-0.780	40	0		ABABMM
C/C=c1\[n-]c(=O)/c(=C\C=C\C)[nH]c1=O	104203202	166070505	/nfs/dbraw/zinc/07/05/05/166070505.db2.gz	UHBPRMLPYREFEJ-DIDNWENSSA-N	-1	1	192.218	-0.780	40	0		ABABMM
CC(=O)CC(=O)C(=O)[O-]	26542741	166236898	/nfs/dbraw/zinc/23/68/98/166236898.db2.gz	UNRQTHVKJQUDDF-UHFFFAOYSA-N	-1	1	130.099	-0.381	40	0	in-vitro	ABABMM
CC(=O)C[P@](=O)([O-])O	1720559	166245834	/nfs/dbraw/zinc/24/58/34/166245834.db2.gz	DVSHXLWNRCEDCW-UHFFFAOYSA-N	-1	1	138.059	-0.247	40	0	in-vitro	ABABMM
CC(=O)N(C)CCO[P@H](=O)[O-]	5378040	166253399	/nfs/dbraw/zinc/25/33/99/166253399.db2.gz	HPHAMNLVDRVPGF-UHFFFAOYSA-N	-1	1	181.128	-0.137	40	0		ABABMM
CC(=O)N1CCN(C)[C@@H](C(=O)[O-])C1	205706305	166260626	/nfs/dbraw/zinc/26/06/26/166260626.db2.gz	RGQXZCKWPRRDHB-SSDOTTSWSA-N	-1	1	186.211	-0.767	40	0		ABABMM
CC(=O)N1CCN(C)[C@H](C(=O)[O-])C1	205706286	166260805	/nfs/dbraw/zinc/26/08/05/166260805.db2.gz	RGQXZCKWPRRDHB-ZETCQYMHSA-N	-1	1	186.211	-0.767	40	0		ABABMM
CC(=O)NCCO[P@H](=O)[O-]	5378212	166276165	/nfs/dbraw/zinc/27/61/65/166276165.db2.gz	GOOFZNHLTFQFOR-UHFFFAOYSA-N	-1	1	167.101	-0.479	40	0		ABABMM
CC(=O)Nc1nc(C=O)cc(=O)[n-]1	17430937	166285584	/nfs/dbraw/zinc/28/55/84/166285584.db2.gz	ALKKEDWNQXAYHK-UHFFFAOYSA-N	-1	1	181.151	-0.047	40	0		ABABMM
CC(=O)c1cnc(N)[n-]c1=O	39069978	166330890	/nfs/dbraw/zinc/33/08/90/166330890.db2.gz	RMKRLNDAYANDHJ-UHFFFAOYSA-N	-1	1	153.141	-0.445	40	0		ABABMM
CC(=O)n1cc(F)c(=O)[n-]c1=O	7886	166338788	/nfs/dbraw/zinc/33/87/88/166338788.db2.gz	OVGDAVVFKDPXIC-UHFFFAOYSA-N	-1	1	172.115	-0.664	40	0		ABABMM
CC(C)(C[NH3+])P(=O)([O-])[O-]	31716074	166393834	/nfs/dbraw/zinc/39/38/34/166393834.db2.gz	AJGTYFWBTJCMPQ-UHFFFAOYSA-N	-1	1	153.118	-0.099	40	0		ABABMM
CCC[C@@H](N)S(=O)(=O)[O-]	1594204	167046625	/nfs/dbraw/zinc/04/66/25/167046625.db2.gz	XSHPANSJCYJKLE-BYPYZUCNSA-N	-1	1	153.203	-0.041	40	0		ABABMM
CCC[C@H](N)S(=O)(=O)[O-]	5785623	167083099	/nfs/dbraw/zinc/08/30/99/167083099.db2.gz	XSHPANSJCYJKLE-SCSAIBSYSA-N	-1	1	153.203	-0.041	40	0		ABABMM
CCCn1cc[n-]c(=O)c1=O	196284047	167118157	/nfs/dbraw/zinc/11/81/57/167118157.db2.gz	YDQMPGDGAVXCFC-UHFFFAOYSA-N	-1	1	154.169	-0.053	40	0		ABABMM
CCNc1[nH]c(=O)[n-]c(=O)c1NC=O	238248343	167304038	/nfs/dbraw/zinc/30/40/38/167304038.db2.gz	VCBIRABLARMRMC-UHFFFAOYSA-N	-1	1	198.182	-0.937	40	0		ABABMM
CCOC(=O)[C@@H](N)CC(=O)[O-]	1709626	167348544	/nfs/dbraw/zinc/34/85/44/167348544.db2.gz	WXFCDLWCQIARFW-BYPYZUCNSA-N	-1	1	161.157	-0.649	40	0		ABABMM
CCOC(=O)[C@@H](N)CCC(=O)[O-]	15261149	167349611	/nfs/dbraw/zinc/34/96/11/167349611.db2.gz	SYQNQPHXKWWZFS-YFKPBYRVSA-N	-1	1	175.184	-0.258	40	0		ABABMM
CCOC(=O)[C@H](N)CC(=O)[O-]	5575305	167359712	/nfs/dbraw/zinc/35/97/12/167359712.db2.gz	WXFCDLWCQIARFW-SCSAIBSYSA-N	-1	1	161.157	-0.649	40	0		ABABMM
CCOC(=O)c1cnc(=NN)[n-]c1	96515861	167374234	/nfs/dbraw/zinc/37/42/34/167374234.db2.gz	ZTJFDVHHCPNAOU-UHFFFAOYSA-N	-1	1	182.183	-0.061	40	0		ABABMM
CCOC(=O)c1cnc(NN)[n-]c1=O	16997945	167375719	/nfs/dbraw/zinc/37/57/19/167375719.db2.gz	RIKPUSJJGKVYNI-UHFFFAOYSA-N	-1	1	198.182	-0.768	40	0		ABABMM
CCOC(=O)c1nc(NC(C)=O)n[n-]1	6499519	167376129	/nfs/dbraw/zinc/37/61/29/167376129.db2.gz	OEHCSEDOFUXCBH-UHFFFAOYSA-N	-1	1	198.182	-0.060	40	0		ABABMM
CCOC(=O)c1n[n-]c(NC(C)=O)n1	6499519	167376131	/nfs/dbraw/zinc/37/61/31/167376131.db2.gz	OEHCSEDOFUXCBH-UHFFFAOYSA-N	-1	1	198.182	-0.060	40	0		ABABMM
C[N@H+]1CCC[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-]	242750733	167905023	/nfs/dbraw/zinc/90/50/23/167905023.db2.gz	ZYCPCHNMBQNGSB-PHDIDXHHSA-N	-1	1	187.195	-0.134	40	0		ABABMM
C[N-]S(=O)(=O)c1ccc[nH]c1=O	96511709	168028865	/nfs/dbraw/zinc/02/88/65/168028865.db2.gz	HJEJCFAIJYFKDW-UHFFFAOYSA-N	-1	1	188.208	-0.717	40	0		ABABMM
CNc1nc(F)cc(=O)[n-]1	14982826	168069919	/nfs/dbraw/zinc/06/99/19/168069919.db2.gz	KLYLSYMCPGBNPS-UHFFFAOYSA-N	-1	1	143.121	-0.049	40	0		ABABMM
COC(=O)Cc1n[n-]cc1C(=O)OC	5502801	168096830	/nfs/dbraw/zinc/09/68/30/168096830.db2.gz	PFAQGBLVEIDXDZ-UHFFFAOYSA-N	-1	1	198.178	-0.088	40	0		ABABMM
COC(=O)[C@@H]1CC([O-])=CC(=O)O1	196749564	168109325	/nfs/dbraw/zinc/10/93/25/168109325.db2.gz	OPOVVSXOJZLLSW-YFKPBYRVSA-N	-1	1	172.136	-0.566	40	0		ABABMM
COC(=O)[C@H]1CC([O-])=CC(=O)O1	196749575	168120955	/nfs/dbraw/zinc/12/09/55/168120955.db2.gz	OPOVVSXOJZLLSW-RXMQYKEDSA-N	-1	1	172.136	-0.566	40	0		ABABMM
COC(=O)c1cnc(N)[n-]c1=O	26444174	168135505	/nfs/dbraw/zinc/13/55/05/168135505.db2.gz	HVGNQYYQFALNSN-UHFFFAOYSA-N	-1	1	169.140	-0.861	40	0		ABABMM
COC(=O)c1nc(NC(C)=O)n[n-]1	13116607	168137155	/nfs/dbraw/zinc/13/71/55/168137155.db2.gz	BQKSBCYRDTWIPR-UHFFFAOYSA-N	-1	1	184.155	-0.450	40	0		ABABMM
COC(=O)c1n[n-]c(NC(C)=O)n1	13116607	168137156	/nfs/dbraw/zinc/13/71/56/168137156.db2.gz	BQKSBCYRDTWIPR-UHFFFAOYSA-N	-1	1	184.155	-0.450	40	0		ABABMM
COCCc1cnc(CO)[n-]c1=O	85396504	168175692	/nfs/dbraw/zinc/17/56/92/168175692.db2.gz	DZDXXHNYEAXAEY-UHFFFAOYSA-N	-1	1	184.195	-0.549	40	0		ABABMM
COCc1nc(CC(=O)[O-])n[nH]1	34924627	168196786	/nfs/dbraw/zinc/19/67/86/168196786.db2.gz	XCLPHKGLWCVKIY-UHFFFAOYSA-N	-1	1	171.156	-0.422	40	0		ABABMM
CO[N-]C(=O)C1CN(C(C)=O)C1	70817604	168201612	/nfs/dbraw/zinc/20/16/12/168201612.db2.gz	WTSNAXWFNDGFKS-UHFFFAOYSA-N	-1	1	172.184	-0.858	40	0		ABABMM
CO[P@](=O)([O-])NC(C)=O	5856462	168222426	/nfs/dbraw/zinc/22/24/26/168222426.db2.gz	OEUXCUMOOWHYQO-UHFFFAOYSA-N	-1	1	153.074	-0.131	40	0		ABABMM
COc1nccnc1CNCC(=O)[O-]	79435935	168288956	/nfs/dbraw/zinc/28/89/56/168288956.db2.gz	VEVDDDQFJBMPTB-UHFFFAOYSA-N	-1	1	197.194	-0.341	40	0		ABABMM
CSc1nc(N)c(N)c(=O)[n-]1	967249	168315022	/nfs/dbraw/zinc/31/50/22/168315022.db2.gz	SJSPIVYHDWWPRR-UHFFFAOYSA-N	-1	1	172.213	-0.344	40	0		ABABMM
C[C@@H](N)S(=O)(=O)[O-]	6437295	168365857	/nfs/dbraw/zinc/36/58/57/168365857.db2.gz	SDHMGKANHNMOSS-REOHCLBHSA-N	-1	1	125.149	-0.821	40	0		ABABMM
C[C@@]1(C(=O)[O-])[NH2+][C@@H](C(=O)[O-])CS1	1701051	168499019	/nfs/dbraw/zinc/49/90/19/168499019.db2.gz	JCAKCGQZNBEITC-AWFVSMACSA-N	-1	1	191.208	-0.423	40	0		ABABMM
Cn1c([O-])c(N=O)c(=O)[nH]c1=O	104190546	169029228	/nfs/dbraw/zinc/02/92/28/169029228.db2.gz	MPVMBDKIRIDMAA-UHFFFAOYSA-N	-1	1	171.112	-0.823	40	0		ABABMM
CN1N=C(C(=O)[O-])C(F)C1=O	96509321	169059729	/nfs/dbraw/zinc/05/97/29/169059729.db2.gz	HOICDZHPLVLGPC-UHFFFAOYSA-N	-1	1	160.104	-0.037	40	0		ABABMM
Cn1ncc(=O)[n-]c1=S	1689467	169063571	/nfs/dbraw/zinc/06/35/71/169063571.db2.gz	UCTPUKKFTZLAAL-UHFFFAOYSA-N	-1	1	143.171	-0.162	40	0		ABABMM
N=C1SCC(O)=C1C(=O)[O-]	100502721	169144451	/nfs/dbraw/zinc/14/44/51/169144451.db2.gz	ITSVXAVQGKTYQN-GSVOUGTGSA-N	-1	1	159.166	-0.020	40	0		ABABMM
N=C1SCC(O)=C1C(=O)[O-]	4622319	169144497	/nfs/dbraw/zinc/14/44/97/169144497.db2.gz	ITSVXAVQGKTYQN-VKHMYHEASA-N	-1	1	159.166	-0.020	40	0		ABABMM
NC(=O)CSc1nccc(=O)[n-]1	6414440	169154176	/nfs/dbraw/zinc/15/41/76/169154176.db2.gz	RIUJYVSCDNQVAF-UHFFFAOYSA-N	-1	1	185.208	-0.653	40	0		ABABMM
[NH3+][C@@H](C(=O)[O-])C(F)(F)C(=O)[O-]	2028223	169241650	/nfs/dbraw/zinc/24/16/50/169241650.db2.gz	ZDNZCAJNMQJPRB-SFOWXEAESA-N	-1	1	169.083	-0.882	40	0		ABABMM
[NH3+][C@@H](CC[P@H](=O)[O-])C(=O)[O-]	5113974	169244052	/nfs/dbraw/zinc/24/40/52/169244052.db2.gz	IDBRULKICVRMNG-VKHMYHEASA-N	-1	1	167.101	-0.745	40	0	in-vitro	ABABMM
[NH3+][C@@H](CCC[P@H](=O)[O-])C(=O)[O-]	49066818	169244270	/nfs/dbraw/zinc/24/42/70/169244270.db2.gz	ZHJOHIXDEYEIAU-BYPYZUCNSA-N	-1	1	181.128	-0.355	40	0		ABABMM
N[C@@](O)(Cc1ccccc1)C(=O)[O-]	13539952	169261142	/nfs/dbraw/zinc/26/11/42/169261142.db2.gz	FOKAJXKQSPGMLN-SECBINFHSA-N	-1	1	181.191	-0.039	40	0		ABABMM
[NH3+][C@H](C(=O)[O-])C(F)(F)C(=O)[O-]	1563894	169262352	/nfs/dbraw/zinc/26/23/52/169262352.db2.gz	ZDNZCAJNMQJPRB-PVQJCKRUSA-N	-1	1	169.083	-0.882	40	0		ABABMM
N[C@](O)(Cc1ccccc1)C(=O)[O-]	31362111	169281453	/nfs/dbraw/zinc/28/14/53/169281453.db2.gz	FOKAJXKQSPGMLN-VIFPVBQESA-N	-1	1	181.191	-0.039	40	0		ABABMM
Nc1cc(=O)[n-]c(-n2cccn2)n1	20534630	169283600	/nfs/dbraw/zinc/28/36/00/169283600.db2.gz	FDZJZERDXYWNTO-UHFFFAOYSA-N	-1	1	177.167	-0.462	40	0		ABABMM
Nc1cc2n[n-]nc2c(=O)[nH]1	8659459	169289148	/nfs/dbraw/zinc/28/91/48/169289148.db2.gz	TXTUCYSPHWJAEK-UHFFFAOYSA-N	-1	1	151.129	-0.772	40	0		ABABMM
Nc1ccncc1OS(=O)(=O)[O-]	95618864	169301125	/nfs/dbraw/zinc/30/11/25/169301125.db2.gz	UHYGMFPQJLJNNE-UHFFFAOYSA-N	-1	1	190.180	-0.155	40	0	world	ABABMM
Nc1nc(=S)nc2[n-]cnn12	40175505	169304386	/nfs/dbraw/zinc/30/43/86/169304386.db2.gz	XALCSJVJPIHPBZ-UHFFFAOYSA-N	-1	1	168.185	-0.236	40	0		ABABMM
Nc1[n-]c(=O)nc2nccnc12	101909808	169304606	/nfs/dbraw/zinc/30/46/06/169304606.db2.gz	ZYLMCRLXTUAWGM-UHFFFAOYSA-N	-1	1	163.140	-0.705	40	0		ABABMM
Nc1nc(N)nc(N=CCC(=O)[O-])n1	17139338	169305329	/nfs/dbraw/zinc/30/53/29/169305329.db2.gz	ICNUCHQWXOEYAO-UPHRSURJSA-N	-1	1	196.170	-0.954	40	0		ABABMM
Nc1nc(NCCO)c(N=O)c(=O)[n-]1	16957464	169305341	/nfs/dbraw/zinc/30/53/41/169305341.db2.gz	OBVKXGQBGZSZLF-UHFFFAOYSA-N	-1	1	199.170	-0.434	40	0		ABABMM
Nc1nc(N)nc(N=CCC(=O)[O-])n1	1582300	169305746	/nfs/dbraw/zinc/30/57/46/169305746.db2.gz	ICNUCHQWXOEYAO-OWOJBTEDSA-N	-1	1	196.170	-0.954	40	0		ABABMM
Nc1nc([O-])c(N=O)c(=O)[nH]1	18251593	169306181	/nfs/dbraw/zinc/30/61/81/169306181.db2.gz	NXTPQVKFPBRMRH-UHFFFAOYSA-N	-1	1	156.101	-0.544	40	0		ABABMM
Nc1nc2c(c(=O)[n-]1)CCO2	8466932	169306577	/nfs/dbraw/zinc/30/65/77/169306577.db2.gz	KRFOPJSHPOODII-UHFFFAOYSA-N	-1	1	153.141	-0.713	40	0		ABABMM
Nc1nc2c(c(=O)[n-]1)NCC2	39115591	169307217	/nfs/dbraw/zinc/30/72/17/169307217.db2.gz	BWEPECVLUYHMMM-UHFFFAOYSA-N	-1	1	152.157	-0.680	40	0		ABABMM
Nc1nc[nH]c1-c1noc(=O)[n-]1	12960297	169307796	/nfs/dbraw/zinc/30/77/96/169307796.db2.gz	CMGLUPMUIWDYQF-UHFFFAOYSA-N	-1	1	167.128	-0.665	40	0		ABABMM
Nc1[nH]cnc1C(=O)[O-]	2580801	169308084	/nfs/dbraw/zinc/30/80/84/169308084.db2.gz	PWCLNQLPYQVWAB-UHFFFAOYSA-N	-1	1	127.103	-0.310	40	0	in-vitro	ABABMM
Nn1c(=S)[n-]nc(C2CC2)c1=O	96298943	169313404	/nfs/dbraw/zinc/31/34/04/169313404.db2.gz	SJNRLBPADHNCKM-UHFFFAOYSA-N	-1	1	184.224	-0.482	40	0		ABABMM
O=C([N-]c1nc[nH]n1)c1cnsn1	6452899	169333731	/nfs/dbraw/zinc/33/37/31/169333731.db2.gz	LVEPRUBDNWYCTL-UHFFFAOYSA-N	-1	1	196.195	-0.092	40	0		ABABMM
O=C([O-])CCNC(=O)c1ncn[nH]1	5705308	169338541	/nfs/dbraw/zinc/33/85/41/169338541.db2.gz	LAEUHJVSXCSZBD-UHFFFAOYSA-N	-1	1	184.155	-0.991	40	0		ABABMM
O=C([O-])CCNC(=O)c1nc[nH]n1	5705308	169338542	/nfs/dbraw/zinc/33/85/42/169338542.db2.gz	LAEUHJVSXCSZBD-UHFFFAOYSA-N	-1	1	184.155	-0.991	40	0		ABABMM
O=C([O-])CNCC(=O)c1cnccn1	79435985	169340969	/nfs/dbraw/zinc/34/09/69/169340969.db2.gz	GPVHUUZYELYCGR-UHFFFAOYSA-N	-1	1	195.178	-0.667	40	0		ABABMM
O=C([O-])Cc1c[nH]nn1	26507094	169343654	/nfs/dbraw/zinc/34/36/54/169343654.db2.gz	GHQLZTGXGWVGSI-UHFFFAOYSA-N	-1	1	127.103	-0.568	40	0		ABABMM
O=C([O-])Cc1c[nH]n(CCO)c1=O	103635721	169344446	/nfs/dbraw/zinc/34/44/46/169344446.db2.gz	PFWGPRKGTMHBPQ-UHFFFAOYSA-N	-1	1	186.167	-0.792	40	0		ABABMM
O=C([O-])[C@@H]1Cc2nccnc2CN1	38482140	169349759	/nfs/dbraw/zinc/34/97/59/169349759.db2.gz	KCJKFIHIJFGFMS-LURJTMIESA-N	-1	1	179.179	-0.425	40	0		ABABMM
O=C([O-])[C@H]1Cc2nccnc2CN1	38482139	169354873	/nfs/dbraw/zinc/35/48/73/169354873.db2.gz	KCJKFIHIJFGFMS-ZCFIWIBFSA-N	-1	1	179.179	-0.425	40	0		ABABMM
O=C([O-])c1ccc(=O)n(O)c1	169717402	169357247	/nfs/dbraw/zinc/35/72/47/169357247.db2.gz	NJMYRICYRDFLBY-UHFFFAOYSA-N	-1	1	155.109	-0.216	40	0		ABABMM
O=C([O-])c1ccc(O)[nH]c1=O	30729386	169358151	/nfs/dbraw/zinc/35/81/51/169358151.db2.gz	IGCZQNUHGOYVJI-UHFFFAOYSA-N	-1	1	155.109	-0.221	40	0	in-vitro	ABABMM
O=C([O-])c1ccc(=O)n(O)c1	6524930	169358364	/nfs/dbraw/zinc/35/83/64/169358364.db2.gz	NJMYRICYRDFLBY-UHFFFAOYSA-O	-1	1	156.117	-0.385	40	0		ABABMM
O=c1cc([O-])nc(N2CCCC2)[nH]1	100028598	169369010	/nfs/dbraw/zinc/36/90/10/169369010.db2.gz	OTECUEHWECLDEV-UHFFFAOYSA-N	-1	1	181.195	-0.515	40	0		ABABMM
O=C1C=C([O-])CNC1	100180220	169378932	/nfs/dbraw/zinc/37/89/32/169378932.db2.gz	KIBFBTVPDRASNT-UHFFFAOYSA-N	-1	1	113.116	-0.882	40	0	in-vitro	ABABMM
O=C1Cc2c([nH]c(=S)[n-]c2=O)N1	8659455	169383938	/nfs/dbraw/zinc/38/39/38/169383938.db2.gz	CNKWQBCXLHZUKE-UHFFFAOYSA-N	-1	1	183.192	-0.035	40	0		ABABMM
O=C1[N-]C(=O)c2c(O)ccc(O)c21	1758060	169385409	/nfs/dbraw/zinc/38/54/09/169385409.db2.gz	RTVQVYVJANLNSR-UHFFFAOYSA-N	-1	1	179.131	-0.019	40	0		ABABMM
O=C1[N-][C@@H](CO)CC1(F)F	113316028	169388519	/nfs/dbraw/zinc/38/85/19/169388519.db2.gz	CMRXZAKSZIVSCC-GSVOUGTGSA-N	-1	1	151.112	-0.498	40	0		ABABMM
O=CN(O)CCC[P@](=O)([O-])O	12502867	169398042	/nfs/dbraw/zinc/39/80/42/169398042.db2.gz	GJXWDTUCERCKIX-UHFFFAOYSA-N	-1	1	183.100	-0.598	40	0	metabolite,world	ABABMM
O=CN1CCN(CCC(=O)[O-])CC1	17877841	169398608	/nfs/dbraw/zinc/39/86/08/169398608.db2.gz	KYYVIALAPRVLCB-UHFFFAOYSA-N	-1	1	186.211	-0.765	40	0		ABABMM
O=CNn1cn[n-]c1=S	1704197	169399165	/nfs/dbraw/zinc/39/91/65/169399165.db2.gz	AQBCQCZKNPLOSG-UHFFFAOYSA-N	-1	1	144.159	-0.359	40	0		ABABMM
O=C1[N-]C(=O)C2(CC2)C(=O)N1	1686747	171000109	/nfs/dbraw/zinc/00/01/09/171000109.db2.gz	PQVZDTWRGIHYCU-UHFFFAOYSA-N	-1	1	154.125	-0.867	40	0		ABABMM
O=C1[N-]C(=O)C2(CCCC2)C(=O)N1	1752183	171002660	/nfs/dbraw/zinc/00/26/60/171002660.db2.gz	HYPRUQJUBWRVEM-UHFFFAOYSA-N	-1	1	182.179	-0.087	40	0		ABABMM
C[S@@](=N)(=O)C[C@H](N)C(=O)[O-]	2033608	171004012	/nfs/dbraw/zinc/00/40/12/171004012.db2.gz	WOJQDZIZBWIZEG-ILMLOSMKSA-N	-1	1	166.202	-0.925	40	0		ABABMM
O=C([O-])[C@@]12CCCN1CCC2=O	15021981	171029132	/nfs/dbraw/zinc/02/91/32/171029132.db2.gz	RMVOSRFEDNQSHR-QMMMGPOBSA-N	-1	1	169.180	-0.122	40	0		ABABMM
O=C([O-])[C@]12CCCN1CCC2=O	15021983	171029222	/nfs/dbraw/zinc/02/92/22/171029222.db2.gz	RMVOSRFEDNQSHR-MRVPVSSYSA-N	-1	1	169.180	-0.122	40	0		ABABMM
COC(=O)c1nc(NN)[n-]c(=O)c1C	16952831	171031436	/nfs/dbraw/zinc/03/14/36/171031436.db2.gz	GUIWVXDVUXDHFW-UHFFFAOYSA-N	-1	1	198.182	-0.849	40	0		ABABMM
C[S@@](=N)(=O)C[C@@H](N)C(=O)[O-]	17043896	171031485	/nfs/dbraw/zinc/03/14/85/171031485.db2.gz	WOJQDZIZBWIZEG-OCDXQBQMSA-N	-1	1	166.202	-0.925	40	0		ABABMM
O=c1[n-]c(=S)[nH]c(CO)c1O	17380847	171032206	/nfs/dbraw/zinc/03/22/06/171032206.db2.gz	SSNJMHKXZFCNQX-UHFFFAOYSA-N	-1	1	174.181	-0.370	40	0		ABABMM
Nc1[nH]c(=S)[n-]c(=O)c1NC=O	18142994	171032990	/nfs/dbraw/zinc/03/29/90/171032990.db2.gz	GYUUERLJYDWJMS-UHFFFAOYSA-N	-1	1	186.196	-0.417	40	0		ABABMM
O=C([O-])c1n[nH]c2c1CNC2	28948776	171047589	/nfs/dbraw/zinc/04/75/89/171047589.db2.gz	IMQYXAOWQAJSAK-UHFFFAOYSA-N	-1	1	153.141	-0.289	40	0		ABABMM
O=C([O-])c1ncc2n1CCNC2	82852590	171176347	/nfs/dbraw/zinc/17/63/47/171176347.db2.gz	WCWLTYJUFVWTGT-UHFFFAOYSA-N	-1	1	167.168	-0.316	40	0		ABABMM
O=c1[n-][nH]c(=O)c2c1NCCC2	226745837	171184315	/nfs/dbraw/zinc/18/43/15/171184315.db2.gz	ZOCLDWLDXYQEAG-UHFFFAOYSA-N	-1	1	167.168	-0.166	40	0		ABABMM
O=c1[n-]c(=O)c2[nH]c(=S)[nH]c2[nH]1	13543258	171206856	/nfs/dbraw/zinc/20/68/56/171206856.db2.gz	KFQXXACDWBTCDT-UHFFFAOYSA-N	-1	1	184.180	-0.772	40	0	in-vitro	ABABMM
N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=CCS[C@@H]21	210933820	344377652	/nfs/dbraw/zinc/37/76/52/344377652.db2.gz	YEOYWSPISUKOIO-BFHQHQDPSA-N	-1	1	199.231	-0.361	40	0		ABABMM
O=C1CSc2c([nH]c(=O)[n-]c2=O)N1	238609511	344815708	/nfs/dbraw/zinc/81/57/08/344815708.db2.gz	UBYUHOPMPGDRBU-UHFFFAOYSA-N	-1	1	199.191	-0.893	40	0		ABABMM
Cc1[n-]n2cnnc2c(=O)c1O	257282440	344941629	/nfs/dbraw/zinc/94/16/29/344941629.db2.gz	OTUBXROJHMLTML-UHFFFAOYSA-N	-1	1	166.140	-0.156	40	0		ABABMM
C[N@@H+]1[C@H](C(=O)[O-])CC[C@@H]1C(=O)[O-]	1560198	342947441	/nfs/dbraw/zinc/94/74/41/342947441.db2.gz	IOQQUARBSGAWCJ-SYDPRGILSA-N	-1	1	173.168	-0.382	40	0		ABABMM
CCC1(C)C(=O)[N-]C(=O)NC1=O	1661074	342954759	/nfs/dbraw/zinc/95/47/59/342954759.db2.gz	RCFRTWDBBMGLGK-UHFFFAOYSA-N	-1	1	170.168	-0.231	40	0		ABABMM
Cc1c([O-])nc(CO)[nH]c1=O	1671820	342956391	/nfs/dbraw/zinc/95/63/91/342956391.db2.gz	WSYBETKDEBLEHW-UHFFFAOYSA-N	-1	1	156.141	-0.724	40	0		ABABMM
C[C@]1(C(=O)[O-])[NH2+][C@@H](C(=O)[O-])CS1	1701052	342960179	/nfs/dbraw/zinc/96/01/79/342960179.db2.gz	JCAKCGQZNBEITC-CVYQJGLWSA-N	-1	1	191.208	-0.423	40	0		ABABMM
C[C@]1(C(=O)[O-])[NH2+][C@H](C(=O)[O-])CS1	1701054	342960344	/nfs/dbraw/zinc/96/03/44/342960344.db2.gz	JCAKCGQZNBEITC-DZSWIPIPSA-N	-1	1	191.208	-0.423	40	0		ABABMM
Cc1n[n-]c(=S)n1NC=O	1719293	342961870	/nfs/dbraw/zinc/96/18/70/342961870.db2.gz	XRIQUOWFZLLEMX-UHFFFAOYSA-N	-1	1	158.186	-0.051	40	0		ABABMM
C[S@](=N)(=O)C[C@@H](N)C(=O)[O-]	1757462	342963731	/nfs/dbraw/zinc/96/37/31/342963731.db2.gz	WOJQDZIZBWIZEG-IWFSCCEWSA-N	-1	1	166.202	-0.925	40	0		ABABMM
Cc1cc(=O)[n-]c(CO)n1	4430663	342991892	/nfs/dbraw/zinc/99/18/92/342991892.db2.gz	QOLIGWLGHKEFFB-UHFFFAOYSA-N	-1	1	140.142	-0.429	40	0		ABABMM
CC1=CC(=O)[N-]c2nnc(N)n2N1	5296713	343000555	/nfs/dbraw/zinc/00/05/55/343000555.db2.gz	IRYBNIZMHFJBBP-UHFFFAOYSA-N	-1	1	180.171	-0.091	40	0		ABABMM
Cc1cc(=O)n(C)c([O-])c1C(N)=O	5538053	343004750	/nfs/dbraw/zinc/00/47/50/343004750.db2.gz	FBELPSAHUIMMGI-UHFFFAOYSA-N	-1	1	182.179	-0.502	40	0		ABABMM
C[S@](=N)(=O)C[C@H](N)C(=O)[O-]	13537801	343035624	/nfs/dbraw/zinc/03/56/24/343035624.db2.gz	WOJQDZIZBWIZEG-RBIRDRSCSA-N	-1	1	166.202	-0.925	40	0		ABABMM
Cc1[nH]n(CC(=O)[O-])c(=O)c1C	14628924	343039339	/nfs/dbraw/zinc/03/93/39/343039339.db2.gz	IQNDMIIIFDSSMJ-BYPYZUCNSA-N	-1	1	170.168	-0.075	40	0		ABABMM
CCc1n[n-]c(=S)n(N)c1=O	16161123	343043420	/nfs/dbraw/zinc/04/34/20/343043420.db2.gz	CCCPKZJRHCUMGW-UHFFFAOYSA-N	-1	1	172.213	-0.423	40	0		ABABMM
Cc1cc(=O)[n-]c(NC(N)=O)n1	16884288	343044483	/nfs/dbraw/zinc/04/44/83/343044483.db2.gz	GWBGGJASGYDQMF-UHFFFAOYSA-N	-1	1	168.156	-0.431	40	0	in-vitro	ABABMM
Cc1nnc(=NN)[n-]c1C	16955994	343045166	/nfs/dbraw/zinc/04/51/66/343045166.db2.gz	MJNJLABGYSDGRD-UHFFFAOYSA-N	-1	1	139.162	-0.226	40	0		ABABMM
Cc1c(CO)nc(CO)[n-]c1=O	16968585	343045220	/nfs/dbraw/zinc/04/52/20/343045220.db2.gz	GBGOKUWBJVMBFP-UHFFFAOYSA-N	-1	1	170.168	-0.937	40	0		ABABMM
Cc1nc(N)[n-]c(=O)c1N	16939384	343045281	/nfs/dbraw/zinc/04/52/81/343045281.db2.gz	LPVDSAMLQSSLPJ-UHFFFAOYSA-N	-1	1	140.146	-0.757	40	0		ABABMM
Cc1nc2c(c(=O)[n-]1)OCN(C)C2	17380861	343046735	/nfs/dbraw/zinc/04/67/35/343046735.db2.gz	KWGOQFALNLOFRT-UHFFFAOYSA-N	-1	1	181.195	-0.140	40	0		ABABMM
Cc1n[n-]c(=S)c(=O)n1N	39060121	343195068	/nfs/dbraw/zinc/19/50/68/343195068.db2.gz	SYMXRPWICZMFSF-UHFFFAOYSA-N	-1	1	158.186	-0.677	40	0		ABABMM
CCn1cc[n-]c(=O)c1=O	39619964	343213266	/nfs/dbraw/zinc/21/32/66/343213266.db2.gz	WVLHVMZHVUCJGN-UHFFFAOYSA-N	-1	1	140.142	-0.444	40	0		ABABMM
C[NH+](C)CCP(=O)([O-])[O-]	56871181	343336154	/nfs/dbraw/zinc/33/61/54/343336154.db2.gz	QVUUJUCAEDDQDR-UHFFFAOYSA-N	-1	1	153.118	-0.274	40	0	biogenic,in-vitro	ABABMM
CCc1cc(=O)[n-]c(CO)n1	62701763	343377229	/nfs/dbraw/zinc/37/72/29/343377229.db2.gz	GXPZYUGJOTYWDA-UHFFFAOYSA-N	-1	1	154.169	-0.175	40	0		ABABMM
CNC(=O)COc1cc(C(=O)[O-])[nH]n1	72209325	343562937	/nfs/dbraw/zinc/56/29/37/343562937.db2.gz	VEKXITQCWYUUQY-UHFFFAOYSA-N	-1	1	199.166	-0.767	40	0		ABABMM
CN1CCO[C@](C)(C(=O)[O-])C1	72344112	343569947	/nfs/dbraw/zinc/56/99/47/343569947.db2.gz	URSUNMFDOGGAQG-ZETCQYMHSA-N	-1	1	159.185	-0.208	40	0		ABABMM
C[N@H+]1CC[C@H](C(=O)[O-])C[C@@H]1C(=O)[O-]	88285144	343669773	/nfs/dbraw/zinc/66/97/73/343669773.db2.gz	IYPQOGPOTFTMAB-NTSWFWBYSA-N	-1	1	187.195	-0.134	40	0		ABABMM
C[N@H+]1CC[C@@H](C(=O)[O-])C[C@@H]1C(=O)[O-]	88285145	343669991	/nfs/dbraw/zinc/66/99/91/343669991.db2.gz	IYPQOGPOTFTMAB-PHDIDXHHSA-N	-1	1	187.195	-0.134	40	0		ABABMM
Cc1[nH]n(CC(=O)[O-])c(=O)c1C	100535839	343718649	/nfs/dbraw/zinc/71/86/49/343718649.db2.gz	IQNDMIIIFDSSMJ-SCSAIBSYSA-N	-1	1	170.168	-0.075	40	0		ABABMM
C[N@H+]1C[C@@H](C(=O)[O-])C[C@@H](C(=O)[O-])C1	166357247	344279892	/nfs/dbraw/zinc/27/98/92/344279892.db2.gz	GFHILSCWXOIGNA-OLQVQODUSA-N	-1	1	187.195	-0.277	40	0		ABABMM
O=C([O-])[C@@H]1CC(F)(F)C(=O)N1	204197716	344369210	/nfs/dbraw/zinc/36/92/10/344369210.db2.gz	PBRKTVZHQNLFAU-REOHCLBHSA-N	-1	1	165.095	-0.405	40	0		ABABMM
N[C@@H]1C(=O)[C@H]2C(C(=O)[O-])=CCS[C@H]12	210933847	344377479	/nfs/dbraw/zinc/37/74/79/344377479.db2.gz	YEOYWSPISUKOIO-XAHCXIQSSA-N	-1	1	199.231	-0.361	40	0		ABABMM
O=C([O-])[C@H]1CC(F)(F)C(=O)N1	216475582	344397386	/nfs/dbraw/zinc/39/73/86/344397386.db2.gz	PBRKTVZHQNLFAU-UWTATZPHSA-N	-1	1	165.095	-0.405	40	0		ABABMM
CNC(=O)c1[n-]c(=O)oc1C	238335399	344801460	/nfs/dbraw/zinc/80/14/60/344801460.db2.gz	VWOCSXLZZZUQGZ-UHFFFAOYSA-N	-1	1	156.141	-0.364	40	0		ABABMM
C[N@H+]1CC[C@@H](C(=O)[O-])C[C@H]1C(=O)[O-]	252488768	344899834	/nfs/dbraw/zinc/89/98/34/344899834.db2.gz	IYPQOGPOTFTMAB-RITPCOANSA-N	-1	1	187.195	-0.134	40	0		ABABMM
C[N@H+]1CC[C@H](C(=O)[O-])C[C@H]1C(=O)[O-]	252488769	344899952	/nfs/dbraw/zinc/89/99/52/344899952.db2.gz	IYPQOGPOTFTMAB-WDSKDSINSA-N	-1	1	187.195	-0.134	40	0		ABABMM
Cc1nc2c(c(=O)[n-]1)C(=O)NCC2	253535994	344934769	/nfs/dbraw/zinc/93/47/69/344934769.db2.gz	ACAIGPFQDXSYFP-UHFFFAOYSA-N	-1	1	179.179	-0.223	40	0		ABABMM
CC1(C)CC12C(=O)[N-]C(=O)NC2=O	256052002	344938564	/nfs/dbraw/zinc/93/85/64/344938564.db2.gz	LLPSTURFVQYGDN-UHFFFAOYSA-N	-1	1	182.179	-0.231	40	0		ABABMM
CC1(C)CC12C(=O)[N-]C(=S)NC2=O	256053088	344939257	/nfs/dbraw/zinc/93/92/57/344939257.db2.gz	PXRPCWVRFJMUQT-UHFFFAOYSA-N	-1	1	198.247	-0.066	40	0		ABABMM
COCCn1cc[n-]c(=O)c1=O	409421991	346679010	/nfs/dbraw/zinc/67/90/10/346679010.db2.gz	BEHGCKKYOUMDBP-UHFFFAOYSA-N	-1	1	170.168	-0.817	40	0		ABABMM
O=c1[n-]ccn(C[C@H]2CCCO2)c1=O	409423156	346679827	/nfs/dbraw/zinc/67/98/27/346679827.db2.gz	PBSSGPAFZYGGBU-SSDOTTSWSA-N	-1	1	196.206	-0.284	40	0		ABABMM
O=c1[n-]ccn(C[C@@H]2CCCO2)c1=O	409423157	346680038	/nfs/dbraw/zinc/68/00/38/346680038.db2.gz	PBSSGPAFZYGGBU-ZETCQYMHSA-N	-1	1	196.206	-0.284	40	0		ABABMM
O=c1[n-]ccn(CCF)c1=O	409423897	346681186	/nfs/dbraw/zinc/68/11/86/346681186.db2.gz	VOLUQWAJSPNHJW-UHFFFAOYSA-N	-1	1	158.132	-0.494	40	0		ABABMM
N[C@@H]1C(=O)[C@@H]2C(C(=O)[O-])=CCS[C@H]21	584577618	346718737	/nfs/dbraw/zinc/71/87/37/346718737.db2.gz	YEOYWSPISUKOIO-HBPOCXIASA-N	-1	1	199.231	-0.361	40	0		ABABMM
N[C@@H]1C(=O)[C@H]2C(C(=O)[O-])=CCS[C@@H]12	584577619	346718787	/nfs/dbraw/zinc/71/87/87/346718787.db2.gz	YEOYWSPISUKOIO-WYDQCIBASA-N	-1	1	199.231	-0.361	40	0		ABABMM
O=C1[N-]C(=O)C(=CNCCO)S1	584905799	346752213	/nfs/dbraw/zinc/75/22/13/346752213.db2.gz	SYAPKTFQXVZJQG-ARJAWSKDSA-N	-1	1	188.208	-0.607	40	0		ABABMM
O=c1cc(F)[n-]c(=O)[nH]1	1607275	351289907	/nfs/dbraw/zinc/28/99/07/351289907.db2.gz	ZARBPJCRKSPIRN-UHFFFAOYSA-N	-1	1	130.078	-0.798	40	0		ABABMM
C[C@@]1(C(=O)[O-])[NH2+][C@H](C(=O)[O-])CS1	1701053	351295845	/nfs/dbraw/zinc/29/58/45/351295845.db2.gz	JCAKCGQZNBEITC-BBIVZNJYSA-N	-1	1	191.208	-0.423	40	0	in-vitro	ABABMM
O=c1[n-]c(=S)c2[nH]c(=O)[nH]c2[nH]1	2039015	351302090	/nfs/dbraw/zinc/30/20/90/351302090.db2.gz	SXHQUGJSTGOXMD-UHFFFAOYSA-N	-1	1	184.180	-0.360	40	0	world	ABABMM
O=c1[n-]c(=S)[nH]cc1CO	2572564	351313125	/nfs/dbraw/zinc/31/31/25/351313125.db2.gz	ANMAXDCIDVNRHA-UHFFFAOYSA-N	-1	1	158.182	-0.075	40	0		ABABMM
O=[P@@]([O-])(O)CCO	4097146	351324842	/nfs/dbraw/zinc/32/48/42/351324842.db2.gz	SEHJHHHUIGULEI-UHFFFAOYSA-N	-1	1	126.048	-0.844	40	0	in-vitro	ABABMM
O=NNc1n[n-]c(NN=O)n1	5567030	351345425	/nfs/dbraw/zinc/34/54/25/351345425.db2.gz	DMHOYDSAQHGTQL-UHFFFAOYSA-N	-1	1	157.093	-0.009	40	0		ABABMM
O=[P@@]([O-])(O)CO	8383231	351356218	/nfs/dbraw/zinc/35/62/18/351356218.db2.gz	GTTBQSNGUYHPNK-UHFFFAOYSA-N	-1	1	112.021	-0.886	40	0	in-vitro	ABABMM
O=c1cc2[n-][nH]c(=S)n2c(=O)[nH]1	13464962	351369112	/nfs/dbraw/zinc/36/91/12/351369112.db2.gz	VOLZKSZUTGHBFI-UHFFFAOYSA-N	-1	1	184.180	-0.176	40	0		ABABMM
O=c1cnc2c(=O)[nH]cnc2[n-]1	14982697	351376246	/nfs/dbraw/zinc/37/62/46/351376246.db2.gz	GZSFNZAVQZGNTG-UHFFFAOYSA-N	-1	1	164.124	-0.169	40	0		ABABMM
O=c1[n-]c(=S)[nH]nc1CCO	22113392	351411969	/nfs/dbraw/zinc/41/19/69/351411969.db2.gz	ABGYFAMGJWPQEI-UHFFFAOYSA-N	-1	1	173.197	-0.638	40	0		ABABMM
CC(C)(N=NC(N)N)[P@H](=O)[O-]	33414707	351430346	/nfs/dbraw/zinc/43/03/46/351430346.db2.gz	IXJFNKNBRDPBTH-UHFFFAOYSA-N	-1	1	180.148	-0.823	40	0		ABABMM
CC(=O)NC[P@](=O)([O-])O	33605028	351431673	/nfs/dbraw/zinc/43/16/73/351431673.db2.gz	FDNUAHPLMXZWLS-UHFFFAOYSA-N	-1	1	153.074	-0.742	40	0	in-vitro	ABABMM
[O-]c1cnc(CO)nc1	39052525	351485690	/nfs/dbraw/zinc/48/56/90/351485690.db2.gz	COTTZWBSHVBNTK-UHFFFAOYSA-N	-1	1	126.115	-0.326	40	0		ABABMM
O=c1nc2cc[n-]n2c(=O)[nH]1	39134133	351495923	/nfs/dbraw/zinc/49/59/23/351495923.db2.gz	SJYQALISQZSGLG-UHFFFAOYSA-N	-1	1	152.113	-0.877	40	0		ABABMM
c1nc2no[n-]c-2n1	40175433	351505710	/nfs/dbraw/zinc/50/57/10/351505710.db2.gz	MZQJECAASONAKY-UHFFFAOYSA-N	-1	1	110.076	-0.054	40	0		ABABMM
c1nc2nonc2[n-]1	40175433	351505712	/nfs/dbraw/zinc/50/57/12/351505712.db2.gz	MZQJECAASONAKY-UHFFFAOYSA-N	-1	1	110.076	-0.054	40	0		ABABMM
O=c1cc([O-])cc(CO)o1	100380212	351695718	/nfs/dbraw/zinc/69/57/18/351695718.db2.gz	NHGXPSMNBTVHKR-UHFFFAOYSA-N	-1	1	142.110	-0.162	40	0		ABABMM
O=c1cc([O-])nc2nc[nH]n12	100489357	351697828	/nfs/dbraw/zinc/69/78/28/351697828.db2.gz	MGSUQXAMLTWXCB-UHFFFAOYSA-N	-1	1	152.113	-0.877	40	0		ABABMM
Nc1[n-][nH]c(=O)c1N=O	104187776	351710588	/nfs/dbraw/zinc/71/05/88/351710588.db2.gz	OCVMLGUFXZCXMQ-UHFFFAOYSA-N	-1	1	128.091	-0.317	40	0		ABABMM
O=c1cnc2nc[nH]c(=O)c2[n-]1	139742506	351744457	/nfs/dbraw/zinc/74/44/57/351744457.db2.gz	BJZIBODCUPQTSW-UHFFFAOYSA-N	-1	1	164.124	-0.994	40	0		ABABMM
CCS(=O)(=O)[N-]c1nc(N)n[nH]1	225971905	351800699	/nfs/dbraw/zinc/80/06/99/351800699.db2.gz	DLMJOZLSSSVVHP-UHFFFAOYSA-N	-1	1	191.216	-0.852	40	0		ABABMM
C[N@H+]1CCC[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	242750735	371732573	/nfs/dbraw/zinc/73/25/73/371732573.db2.gz	ZYCPCHNMBQNGSB-WDSKDSINSA-N	-1	1	187.195	-0.134	40	0		ABABMM
C[N@H+]1CCC[C@H](C(=O)[O-])[C@@H]1C(=O)[O-]	242750732	371732653	/nfs/dbraw/zinc/73/26/53/371732653.db2.gz	ZYCPCHNMBQNGSB-NTSWFWBYSA-N	-1	1	187.195	-0.134	40	0		ABABMM
C[N@H+]1CCC[C@@H](C(=O)[O-])[C@H]1C(=O)[O-]	242750734	371732727	/nfs/dbraw/zinc/73/27/27/371732727.db2.gz	ZYCPCHNMBQNGSB-RITPCOANSA-N	-1	1	187.195	-0.134	40	0		ABABMM
COC(=O)c1nnc(C(=O)OC)[n-]1	34765416	1224165688	/nfs/dbraw/zinc/16/56/88/1224165688.db2.gz	BUVQCFVPDTUNPN-UHFFFAOYSA-N	-1	1	185.139	-0.622	40	0		ABABMM
O=[P@H]([O-])OCCCNO	306122424	527417663	/nfs/dbraw/zinc/41/76/63/527417663.db2.gz	UTECAYKSAROLLB-UHFFFAOYSA-N	-1	1	155.090	-0.246	40	0		ABABMM
Cn1nnnc1-c1ccncc1[O-]	685938497	537814350	/nfs/dbraw/zinc/81/43/50/537814350.db2.gz	VSIYQJDSBNRWJA-UHFFFAOYSA-N	-1	1	177.167	-0.022	40	0		ABABMM
CCOC(=O)Nc1nnn[n-]1	1555400	1423457775	/nfs/dbraw/zinc/45/77/75/1423457775.db2.gz	JWEJAYBSYXYGCE-UHFFFAOYSA-N	-1	1	157.133	-0.232	40	0		ABABMM
Cc1ccc(-c2nnn[n-]2)c(=O)[nH]1	20272712	1423719232	/nfs/dbraw/zinc/71/92/32/1423719232.db2.gz	SCQMDDMOGRSRTP-UHFFFAOYSA-N	-1	1	177.167	-0.137	40	0		ABABMM
O=Cc1nn[n-]n1	39215540	1423754897	/nfs/dbraw/zinc/75/48/97/1423754897.db2.gz	UTRBWZIEAHEEEB-UHFFFAOYSA-N	-1	1	98.065	-0.988	40	0		ABABMM
CCCC(=O)Nc1nnn[n-]1	6396431	1423811280	/nfs/dbraw/zinc/81/12/80/1423811280.db2.gz	SGTPARNYBYMTDZ-UHFFFAOYSA-N	-1	1	155.161	-0.062	40	0		ABABMM
CCOC(=O)CCc1nnn[n-]1	26511309	1424072052	/nfs/dbraw/zinc/07/20/52/1424072052.db2.gz	KPOVWVKMVDCOQN-UHFFFAOYSA-N	-1	1	170.172	-0.305	40	0		ABABMM
Cc1n[nH]c(=O)c(-c2nnn[n-]2)c1C	28114706	1424072762	/nfs/dbraw/zinc/07/27/62/1424072762.db2.gz	QKXSJBYHCIONSC-UHFFFAOYSA-N	-1	1	192.182	-0.021	40	0		ABABMM
c1cnc(-c2nnn[n-]2)cn1	32050863	1424302361	/nfs/dbraw/zinc/30/23/61/1424302361.db2.gz	KKCLDPWLTMYUOQ-UHFFFAOYSA-N	-1	1	148.129	-0.343	40	0		ABABMM
CCC(=O)Nc1nnn[n-]1	6202901	1424362975	/nfs/dbraw/zinc/36/29/75/1424362975.db2.gz	GYQZFEJMVKNKEJ-UHFFFAOYSA-N	-1	1	141.134	-0.452	40	0		ABABMM
CC(=O)c1nn[n-]n1	36447722	1424467329	/nfs/dbraw/zinc/46/73/29/1424467329.db2.gz	DDXGDNQWHFIGGG-UHFFFAOYSA-N	-1	1	112.092	-0.598	40	0		ABABMM
O=C(Nc1nnn[n-]1)C(F)(F)F	6862760	1425887365	/nfs/dbraw/zinc/88/73/65/1425887365.db2.gz	GZMDQYUPJWBXTI-UHFFFAOYSA-N	-1	1	181.077	-0.300	40	0		ABABMM
O=CC(O)C(O)=C([O-])C(O)CO	1560410251	1170661425	/nfs/dbraw/zinc/66/14/25/1170661425.db2.gz	ZSUVQEXDXRKLDH-GLIMQPGKSA-N	-1	1	178.140	-0.374	40	0		ABABMM
O=CC(O)C(O)=C([O-])C(O)CO	1560410250	1170661623	/nfs/dbraw/zinc/66/16/23/1170661623.db2.gz	ZSUVQEXDXRKLDH-GGWOSOGESA-N	-1	1	178.140	-0.374	40	0		ABABMM
O=CC(O)C(O)=C([O-])C(O)CO	1560410249	1170662751	/nfs/dbraw/zinc/66/27/51/1170662751.db2.gz	ZSUVQEXDXRKLDH-CIIODKQPSA-N	-1	1	178.140	-0.374	40	0		ABABMM
COC(=O)[C@]([O-])(OC)C(F)F	140008200	571726882	/nfs/dbraw/zinc/72/68/82/571726882.db2.gz	BZGSIEHIGFBHLN-RXMQYKEDSA-N	-1	1	170.111	-0.241	40	0		ABABMM
C=CC(=O)OC[P@@](=O)([O-])O	149164789	571992001	/nfs/dbraw/zinc/99/20/01/571992001.db2.gz	XAWSJTGHBIOJDJ-UHFFFAOYSA-N	-1	1	166.069	-0.149	40	0		ABABMM
O=C1[N-]C[C@H](O)C1(F)F	211416548	572805015	/nfs/dbraw/zinc/80/50/15/572805015.db2.gz	ZPTYWWRWQRBZTC-REOHCLBHSA-N	-1	1	137.085	-0.888	40	0		ABABMM
O=CN[C@H](Cc1cnc[nH]1)C(=O)[O-]	1576285	574411255	/nfs/dbraw/zinc/41/12/55/574411255.db2.gz	WFQVSLVQIFFQQN-ZCFIWIBFSA-N	-1	1	183.167	-0.849	40	0	endogenous,in-vitro	ABABMM