smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1n[nH]c(C(=O)[N-]O)c1[N+](=O)[O-]	4963216	342997388	/nfs/dbraw/zinc/99/73/88/342997388.db2.gz	AJOIZMUMCZFZBZ-UHFFFAOYSA-N	-1	3	186.127	-0.255	40	30		ABEBHM
C#C[C@@](C)(N)C(=O)[O-]	32501213	166037815	/nfs/dbraw/zinc/03/78/15/166037815.db2.gz	CDDYDNDKMRLQEC-RXMQYKEDSA-N	-1	3	113.116	-0.578	40	30		ABEBHM
C#C[C@H](N)C(=O)[O-]	5112421	166038408	/nfs/dbraw/zinc/03/84/08/166038408.db2.gz	DSUAJFIEKRKPEE-VKHMYHEASA-N	-1	3	99.089	-0.969	40	30	in-vivo	ABEBHM
C#C[C@](C)(N)C(=O)[O-]	32501214	166039811	/nfs/dbraw/zinc/03/98/11/166039811.db2.gz	CDDYDNDKMRLQEC-YFKPBYRVSA-N	-1	3	113.116	-0.578	40	30		ABEBHM
C=C(C)C(=O)[N-]C(=N)NC#N	1588526	166115245	/nfs/dbraw/zinc/11/52/45/166115245.db2.gz	OTCJOQNMTFSYNR-UHFFFAOYSA-N	-1	3	152.157	-0.316	40	30		ABEBHM
C=CC[S@@](=O)C[C@@H](N)C(=O)[O-]	5157910	166206445	/nfs/dbraw/zinc/20/64/45/166206445.db2.gz	XUHLIQGRKRUKPH-GCXOYZPQSA-N	-1	3	177.225	-0.667	40	30	endogenous,in-man	ABEBHM
C=CC[S@](=O)C[C@@H](N)C(=O)[O-]	5157911	166207028	/nfs/dbraw/zinc/20/70/28/166207028.db2.gz	XUHLIQGRKRUKPH-BLTYZCFWSA-N	-1	3	177.225	-0.667	40	30	endogenous,in-man	ABEBHM
CC(=O)C=Cc1c[nH]c(=O)[n-]c1=O	17025004	166233611	/nfs/dbraw/zinc/23/36/11/166233611.db2.gz	ROAAEOJUCDTGGM-IHWYPQMZSA-N	-1	3	180.163	-0.335	40	30		ABEBHM
CC(=O)N(C)[O-]	1482803	166252523	/nfs/dbraw/zinc/25/25/23/166252523.db2.gz	BJPJMTMWIVUMAK-UHFFFAOYSA-N	-1	3	89.094	-0.146	40	30		ABEBHM
CC(=O)N([O-])CC(C)(C)O	4775628	166254620	/nfs/dbraw/zinc/25/46/20/166254620.db2.gz	COALCGIYGVGNAM-UHFFFAOYSA-N	-1	3	147.174	-0.005	40	30		ABEBHM
CC(=O)N([O-])CCC[C@H]([NH3+])C(=O)[O-]	5419884	166254974	/nfs/dbraw/zinc/25/49/74/166254974.db2.gz	LUZHSHCYVQASCO-LURJTMIESA-N	-1	3	190.199	-0.584	40	30	in-vitro	ABEBHM
CCC[C@@]1(C=O)NC(=O)[N-]C1=O	1595911	167061147	/nfs/dbraw/zinc/06/11/47/167061147.db2.gz	KENIZOQBGDOHDR-ZETCQYMHSA-N	-1	3	170.168	-0.436	40	30		ABEBHM
CCC[C@]1(C=O)NC(=O)[N-]C1=O	4429719	167095927	/nfs/dbraw/zinc/09/59/27/167095927.db2.gz	KENIZOQBGDOHDR-SSDOTTSWSA-N	-1	3	170.168	-0.436	40	30		ABEBHM
CCOC(=O)c1c([O-])coc1N	337084	167327050	/nfs/dbraw/zinc/32/70/50/167327050.db2.gz	ZILFVVMLKLGHQI-UHFFFAOYSA-N	-1	3	171.152	-0.681	40	30		ABEBHM
CCOC(=O)c1c([O-])coc1NC	1617396	167328578	/nfs/dbraw/zinc/32/85/78/167328578.db2.gz	OBJKEMDDRWVOOY-UHFFFAOYSA-N	-1	3	185.179	-0.420	40	30		ABEBHM
CC[C@]1(C=O)NC(=O)[N-]C1=O	4429717	167710201	/nfs/dbraw/zinc/71/02/01/167710201.db2.gz	XZYRLKABJYYRTM-ZCFIWIBFSA-N	-1	3	156.141	-0.827	40	30		ABEBHM
CN1C(=O)[N-]C(=O)[C@]1(C)C=O	1634252	167895160	/nfs/dbraw/zinc/89/51/60/167895160.db2.gz	GZQIJLVWCJNGSL-LURJTMIESA-N	-1	3	156.141	-0.874	40	30		ABEBHM
C[N-]S(=O)(=O)c1ccc(C#N)cn1	70453830	168028531	/nfs/dbraw/zinc/02/85/31/168028531.db2.gz	WHLFTGLYNXALRK-UHFFFAOYSA-N	-1	3	197.219	-0.139	40	30		ABEBHM
COC(=O)c1c[nH]c(=O)cc1[O-]	100010040	168082953	/nfs/dbraw/zinc/08/29/53/168082953.db2.gz	PZIPBAFQWMJRFE-UHFFFAOYSA-N	-1	3	169.136	-0.868	40	30		ABEBHM
COCCn1ccc(C(=O)N[O-])n1	96527711	168176907	/nfs/dbraw/zinc/17/69/07/168176907.db2.gz	ZOSOILQPZQCSSR-UHFFFAOYSA-N	-1	3	185.183	-0.352	40	30		ABEBHM
CS(=O)(=O)C1(/C(N)=N/[O-])CC1	96524303	168291153	/nfs/dbraw/zinc/29/11/53/168291153.db2.gz	OKYNVUZFAGIOAR-UHFFFAOYSA-N	-1	3	178.213	-0.690	40	30		ABEBHM
CS(=O)(=O)C1(/C(N)=N\[O-])CCC1	96524308	168292182	/nfs/dbraw/zinc/29/21/82/168292182.db2.gz	NEUSDYOTECCGSD-UHFFFAOYSA-N	-1	3	192.240	-0.300	40	30		ABEBHM
C[C@@H](O)[C@@H](N)/C([O-])=N/O	72232192	168398094	/nfs/dbraw/zinc/39/80/94/168398094.db2.gz	GDHYTCIGBOOCDX-PWNYCUMCSA-N	-1	3	134.135	-0.960	40	30		ABEBHM
C[C@@H](O)[C@H](N)/C([O-])=N/O	72232188	168399284	/nfs/dbraw/zinc/39/92/84/168399284.db2.gz	GDHYTCIGBOOCDX-GBXIJSLDSA-N	-1	3	134.135	-0.960	40	30		ABEBHM
C[C@H]1C[C@]1(/C(N)=N/[O-])S(C)(=O)=O	96524307	168665388	/nfs/dbraw/zinc/66/53/88/168665388.db2.gz	ZEDRISJOMNLLSN-NJGYIYPDSA-N	-1	3	192.240	-0.444	40	30		ABEBHM
Cn1ccc(C(=O)N[O-])n1	96527706	169044339	/nfs/dbraw/zinc/04/43/39/169044339.db2.gz	PZXJLEOHDQNHGO-UHFFFAOYSA-N	-1	3	141.130	-0.461	40	30		ABEBHM
N#CCc1cnn[n-]1	26507092	169104514	/nfs/dbraw/zinc/10/45/14/169104514.db2.gz	LLYYGGJNUONTEA-UHFFFAOYSA-N	-1	3	108.104	-0.129	40	30		ABEBHM
N#CCc1c[n-]nn1	26507092	169104516	/nfs/dbraw/zinc/10/45/16/169104516.db2.gz	LLYYGGJNUONTEA-UHFFFAOYSA-N	-1	3	108.104	-0.129	40	30		ABEBHM
N#CCc1cn[n-]n1	26507092	169104519	/nfs/dbraw/zinc/10/45/19/169104519.db2.gz	LLYYGGJNUONTEA-UHFFFAOYSA-N	-1	3	108.104	-0.129	40	30		ABEBHM
N#C[C@@H]1CN[C@@H](C(=O)[O-])C1	2385613	169107539	/nfs/dbraw/zinc/10/75/39/169107539.db2.gz	ZMDXRGOZLRLRQN-RFZPGFLSSA-N	-1	3	140.142	-0.427	40	30		ABEBHM
N#C[C@H]1CN[C@H](C(=O)[O-])C1	40448639	169113216	/nfs/dbraw/zinc/11/32/16/169113216.db2.gz	ZMDXRGOZLRLRQN-WHFBIAKZSA-N	-1	3	140.142	-0.427	40	30		ABEBHM
N#C[C@H]1CN[C@@H](C(=O)[O-])C1	96125909	169113309	/nfs/dbraw/zinc/11/33/09/169113309.db2.gz	ZMDXRGOZLRLRQN-CRCLSJGQSA-N	-1	3	140.142	-0.427	40	30		ABEBHM
N#Cc1c[n+]([O-])cn1[O-]	5567163	169115980	/nfs/dbraw/zinc/11/59/80/169115980.db2.gz	YAPFWYYHORIUTF-UHFFFAOYSA-N	-1	3	125.087	-0.770	40	30		ABEBHM
N/C(=N\O)NN=Cc1ncccc1[O-]	6511523	169133253	/nfs/dbraw/zinc/13/32/53/169133253.db2.gz	WAJUJFNRZDWASM-ONNFQVAWSA-N	-1	3	195.182	-0.585	40	30		ABEBHM
NN=C1/C(=N\[O-])CCc2nonc21	100213097	169135028	/nfs/dbraw/zinc/13/50/28/169135028.db2.gz	DDOGFELTDZPGFS-ASMGUSSBSA-N	-1	3	181.155	-0.491	40	30		ABEBHM
NC(N=O)NN=Cc1ncccc1[O-]	8655962	169143518	/nfs/dbraw/zinc/14/35/18/169143518.db2.gz	WAJUJFNRZDWASM-WMZJFQQLSA-N	-1	3	195.182	-0.376	40	30		ABEBHM
Nc1ncc(CCS)c(=O)[n-]1	8627353	169308176	/nfs/dbraw/zinc/30/81/76/169308176.db2.gz	FYMWUGFZQBHXPA-UHFFFAOYSA-N	-1	3	171.225	-0.176	40	30		ABEBHM
Nc1nccnc1C(=O)N[O-]	4809156	169309958	/nfs/dbraw/zinc/30/99/58/169309958.db2.gz	XDFKSKHEFRFJOS-UHFFFAOYSA-N	-1	3	154.129	-0.822	40	30		ABEBHM
O=c1[nH]cc(C=N[O-])c(=O)[nH]1	104085207	169313695	/nfs/dbraw/zinc/31/36/95/169313695.db2.gz	VBGVWIZIDMFPKA-FARCUNLSSA-N	-1	3	155.113	-0.304	40	30		ABEBHM
O=c1[nH]cc(C=N[O-])c(=O)[nH]1	104085205	169315218	/nfs/dbraw/zinc/31/52/18/169315218.db2.gz	VBGVWIZIDMFPKA-UQCOIBPSSA-N	-1	3	155.113	-0.304	40	30		ABEBHM
O=C(CC[C@@H]1CCC(=O)ON1)N[O-]	5496931	169317837	/nfs/dbraw/zinc/31/78/37/169317837.db2.gz	GAWDCRUCOUYVGK-RXMQYKEDSA-N	-1	3	188.183	-0.518	40	30		ABEBHM
O=C(CC[C@H]1CCC(=O)ON1)N[O-]	5395389	169318390	/nfs/dbraw/zinc/31/83/90/169318390.db2.gz	GAWDCRUCOUYVGK-YFKPBYRVSA-N	-1	3	188.183	-0.518	40	30		ABEBHM
O=C(CNc1nncs1)N[O-]	5497622	169320019	/nfs/dbraw/zinc/32/00/19/169320019.db2.gz	KTBNMHODVFGJNL-UHFFFAOYSA-N	-1	3	174.185	-0.545	40	30		ABEBHM
O=C(N[O-])C(=O)NCc1ccccc1	4809100	169329594	/nfs/dbraw/zinc/32/95/94/169329594.db2.gz	OIJWGZHQJSAZDM-UHFFFAOYSA-N	-1	3	194.190	-0.192	40	30		ABEBHM
O=C(N[O-])[C@@H]1CC(=O)N(CC2CC2)C1	96526531	169330069	/nfs/dbraw/zinc/33/00/69/169330069.db2.gz	OWFARDLVVJARSH-SSDOTTSWSA-N	-1	3	198.222	-0.250	40	30		ABEBHM
O=C(N[O-])[C@H]1CC(=O)N(CC2CC2)C1	96526534	169330301	/nfs/dbraw/zinc/33/03/01/169330301.db2.gz	OWFARDLVVJARSH-ZETCQYMHSA-N	-1	3	198.222	-0.250	40	30		ABEBHM
O=C(N[O-])c1cnccn1	4429661	169331550	/nfs/dbraw/zinc/33/15/50/169331550.db2.gz	NCTRNIMTEYFJEG-UHFFFAOYSA-N	-1	3	139.114	-0.404	40	30		ABEBHM
O=C(N[O-])c1ccc(C(=O)NO)o1	5260243	169331597	/nfs/dbraw/zinc/33/15/97/169331597.db2.gz	PJWJTAUUGOFUIE-UHFFFAOYSA-N	-1	3	186.123	-0.482	40	30		ABEBHM
O=C(NO)c1cc(O)c([O-])c(O)c1	5138927	169331754	/nfs/dbraw/zinc/33/17/54/169331754.db2.gz	XZPJXKWQNHZMNT-UHFFFAOYSA-N	-1	3	185.135	-0.078	40	30		ABEBHM
O=C1CC/C(=N\O)C(=O)/C1=N/[O-]	104353372	169368147	/nfs/dbraw/zinc/36/81/47/169368147.db2.gz	LPVPNKSZKXPBFX-IUMFQGNOSA-N	-1	3	170.124	-0.421	40	30		ABEBHM
O=C1CC/C(=N\[O-])C(=O)/C1=N/O	104353372	169368148	/nfs/dbraw/zinc/36/81/48/169368148.db2.gz	LPVPNKSZKXPBFX-IUMFQGNOSA-N	-1	3	170.124	-0.421	40	30		ABEBHM
O=C1CC/C(=N\O)C(=O)/C1=N\[O-]	17300125	169368185	/nfs/dbraw/zinc/36/81/85/169368185.db2.gz	LPVPNKSZKXPBFX-BYAHITDHSA-N	-1	3	170.124	-0.421	40	30		ABEBHM
O=C1CC/C(=N\[O-])C(=O)/C1=N\O	17300125	169368187	/nfs/dbraw/zinc/36/81/87/169368187.db2.gz	LPVPNKSZKXPBFX-BYAHITDHSA-N	-1	3	170.124	-0.421	40	30		ABEBHM
O=C1CC/C(=N/O)C(=O)/C1=N/[O-]	104353363	169368592	/nfs/dbraw/zinc/36/85/92/169368592.db2.gz	LPVPNKSZKXPBFX-KJQZNICHSA-N	-1	3	170.124	-0.421	40	30		ABEBHM
O=C1CC/C(=N/[O-])C(=O)/C1=N/O	104353363	169368593	/nfs/dbraw/zinc/36/85/93/169368593.db2.gz	LPVPNKSZKXPBFX-KJQZNICHSA-N	-1	3	170.124	-0.421	40	30		ABEBHM
O=C1CC/C(=N/O)C(=O)/C1=N\[O-]	104353368	169368964	/nfs/dbraw/zinc/36/89/64/169368964.db2.gz	LPVPNKSZKXPBFX-IPXBKODISA-N	-1	3	170.124	-0.421	40	30		ABEBHM
O=C1CC/C(=N/[O-])C(=O)/C1=N\O	104353368	169368965	/nfs/dbraw/zinc/36/89/65/169368965.db2.gz	LPVPNKSZKXPBFX-IPXBKODISA-N	-1	3	170.124	-0.421	40	30		ABEBHM
O=CC=C([O-])CC=O	34427292	169396310	/nfs/dbraw/zinc/39/63/10/169396310.db2.gz	SSMCSEDSANTCBB-UHFFFAOYSA-N	-1	3	114.100	-0.267	40	30		ABEBHM
O=CC=C[O-]	5178380	169396719	/nfs/dbraw/zinc/39/67/19/169396719.db2.gz	WSMYVTOQOOLQHP-UHFFFAOYSA-N	-1	3	72.063	-0.226	40	30	endogenous,in-man	ABEBHM
CC(=O)C=Cc1c[nH]c(=O)[n-]c1=O	1742622	171002077	/nfs/dbraw/zinc/00/20/77/171002077.db2.gz	ROAAEOJUCDTGGM-NSCUHMNNSA-N	-1	3	180.163	-0.335	40	30		ABEBHM
O=C(/C=C(\Cl)C(=O)N[O-])NO	5008954	171014669	/nfs/dbraw/zinc/01/46/69/171014669.db2.gz	XOZVOYGMLCVCGN-UPHRSURJSA-N	-1	3	180.547	-0.880	40	30		ABEBHM
CC1(C)OC(=O)C(=N[O-])C(=O)O1	5963744	171019126	/nfs/dbraw/zinc/01/91/26/171019126.db2.gz	SWNMIBMITNARIM-UHFFFAOYSA-N	-1	3	173.124	-0.347	40	30		ABEBHM
O=NNc1c(C=NO)[nH]c(=O)[n-]c1=O	6373448	171019796	/nfs/dbraw/zinc/01/97/96/171019796.db2.gz	YHHWYQPDRJTRRX-LZCJLJQNSA-N	-1	3	199.126	-0.656	40	30		ABEBHM
O=C(/C=C(/Cl)C(=O)N[O-])NO	16955531	171031304	/nfs/dbraw/zinc/03/13/04/171031304.db2.gz	XOZVOYGMLCVCGN-OWOJBTEDSA-N	-1	3	180.547	-0.880	40	30		ABEBHM
N#Cc1[n-]nc2nc[nH]c(=O)c12	18209861	171032986	/nfs/dbraw/zinc/03/29/86/171032986.db2.gz	YHAZQUSFSWHXKJ-UHFFFAOYSA-N	-1	3	161.124	-0.482	40	30		ABEBHM
N#Cc1n[n-]c2nc[nH]c(=O)c12	18209861	171032987	/nfs/dbraw/zinc/03/29/87/171032987.db2.gz	YHAZQUSFSWHXKJ-UHFFFAOYSA-N	-1	3	161.124	-0.482	40	30		ABEBHM
NC(=S)N/N=C\c1ccc([O-])cn1	56693677	171100004	/nfs/dbraw/zinc/10/00/04/171100004.db2.gz	LJHGXGDHNOZLFT-KMKOMSMNSA-N	-1	3	196.235	-0.046	40	30		ABEBHM
NC(=S)N/N=C\c1ncccc1[O-]	56700983	171100423	/nfs/dbraw/zinc/10/04/23/171100423.db2.gz	ISFBDLBZPVCEKD-WMZJFQQLSA-N	-1	3	196.235	-0.046	40	30		ABEBHM
N#CCC(=O)[N-]N1C(=O)CCC1=O	59947100	171102093	/nfs/dbraw/zinc/10/20/93/171102093.db2.gz	JQDJSSYURZFTRK-UHFFFAOYSA-N	-1	3	181.151	-0.920	40	30		ABEBHM
C#CCOC[C@@H]1C[N-]C(=S)O1	5500409	171204845	/nfs/dbraw/zinc/20/48/45/171204845.db2.gz	GRCXRCCKFVZMAP-LURJTMIESA-N	-1	3	171.221	-0.091	40	30		ABEBHM
C#CCOC[C@H]1C[N-]C(=S)O1	6360327	171205456	/nfs/dbraw/zinc/20/54/56/171205456.db2.gz	GRCXRCCKFVZMAP-ZCFIWIBFSA-N	-1	3	171.221	-0.091	40	30		ABEBHM
CC[C@@]1(C=O)NC(=O)[N-]C1=O	1595903	342950259	/nfs/dbraw/zinc/95/02/59/342950259.db2.gz	XZYRLKABJYYRTM-LURJTMIESA-N	-1	3	156.141	-0.827	40	30		ABEBHM
CCCC[C@@]1(C=O)NC(=O)[N-]C1=O	1602395	342951328	/nfs/dbraw/zinc/95/13/28/342951328.db2.gz	NIEJUAWTRIVLJF-QMMMGPOBSA-N	-1	3	184.195	-0.046	40	30		ABEBHM
CC[C@]1(C=O)C(=O)[N-]C(=O)N1C	1634253	342953520	/nfs/dbraw/zinc/95/35/20/342953520.db2.gz	AGVVNQQATAIRJH-ZETCQYMHSA-N	-1	3	170.168	-0.484	40	30		ABEBHM
CC[C@@]1(C=O)C(=O)[N-]C(=O)N1C	2041863	342968883	/nfs/dbraw/zinc/96/88/83/342968883.db2.gz	AGVVNQQATAIRJH-SSDOTTSWSA-N	-1	3	170.168	-0.484	40	30		ABEBHM
CN1C(=O)[N-]C(=O)[C@@]1(C)C=O	2041864	342969010	/nfs/dbraw/zinc/96/90/10/342969010.db2.gz	GZQIJLVWCJNGSL-ZCFIWIBFSA-N	-1	3	156.141	-0.874	40	30		ABEBHM
CCCC[C@]1(C=O)NC(=O)[N-]C1=O	4429721	342991772	/nfs/dbraw/zinc/99/17/72/342991772.db2.gz	NIEJUAWTRIVLJF-MRVPVSSYSA-N	-1	3	184.195	-0.046	40	30		ABEBHM
CC/C(=N/[O-])C(N)=O	16922833	343044682	/nfs/dbraw/zinc/04/46/82/343044682.db2.gz	XHFYZDZBAHXYGZ-UTCJRWHESA-N	-1	3	116.120	-0.288	40	30		ABEBHM
C[C@H](O)[C@H](N)/C([O-])=N/O	72232186	343567527	/nfs/dbraw/zinc/56/75/27/343567527.db2.gz	GDHYTCIGBOOCDX-HRFVKAFMSA-N	-1	3	134.135	-0.960	40	30		ABEBHM
C[C@H](O)[C@@H](N)/C([O-])=N/O	72232190	343567584	/nfs/dbraw/zinc/56/75/84/343567584.db2.gz	GDHYTCIGBOOCDX-STHAYSLISA-N	-1	3	134.135	-0.960	40	30		ABEBHM
C[C@H]1C[C@@]1(/C(N)=N/[O-])S(C)(=O)=O	96524305	343698186	/nfs/dbraw/zinc/69/81/86/343698186.db2.gz	ZEDRISJOMNLLSN-UJURSFKZSA-N	-1	3	192.240	-0.444	40	30		ABEBHM
CC/C(=N\[O-])C(N)=O	104103586	343728793	/nfs/dbraw/zinc/72/87/93/343728793.db2.gz	XHFYZDZBAHXYGZ-ZZXKWVIFSA-N	-1	3	116.120	-0.288	40	30		ABEBHM
O=C1CS/C(=N/CCCO)[N-]1	618254667	347187899	/nfs/dbraw/zinc/18/78/99/347187899.db2.gz	GNOYJGMTMPKBHF-UHFFFAOYSA-N	-1	3	174.225	-0.412	40	30		ABEBHM
O=c1[n-]c(=O)c(CS)c[nH]1	5299075	351341355	/nfs/dbraw/zinc/34/13/55/351341355.db2.gz	UJHZBYGCKHWQJT-UHFFFAOYSA-N	-1	3	158.182	-0.507	40	30		ABEBHM
C[C@@H]1C[C@]1(/C(N)=N/[O-])S(C)(=O)=O	96524306	351681314	/nfs/dbraw/zinc/68/13/14/351681314.db2.gz	ZEDRISJOMNLLSN-XINAWCOVSA-N	-1	3	192.240	-0.444	40	30		ABEBHM
C[C@@H]1C[C@@]1(/C(N)=N/[O-])S(C)(=O)=O	96524304	351681432	/nfs/dbraw/zinc/68/14/32/351681432.db2.gz	ZEDRISJOMNLLSN-INEUFUBQSA-N	-1	3	192.240	-0.444	40	30		ABEBHM
CC(=O)NCCCN([O-])C(C)=O	514288026	352163133	/nfs/dbraw/zinc/16/31/33/352163133.db2.gz	KCBOUBDARKABRM-UHFFFAOYSA-N	-1	3	174.200	-0.250	40	30	biogenic,in-vitro	ABEBHM
COC(=O)c1c([O-])ccn(C)c1=O	575629267	352868709	/nfs/dbraw/zinc/86/87/09/352868709.db2.gz	OCLPHXPAGSNPQU-LURJTMIESA-N	-1	3	183.163	-0.670	40	30		ABEBHM
COC(=O)c1c([O-])ccn(C)c1=O	575629268	352868796	/nfs/dbraw/zinc/86/87/96/352868796.db2.gz	OCLPHXPAGSNPQU-ZCFIWIBFSA-N	-1	3	183.163	-0.670	40	30		ABEBHM
C=CCO[C@H](C)[C@H](N)C(=O)[O-]	116126298	572664968	/nfs/dbraw/zinc/66/49/68/572664968.db2.gz	DSQHMLACRFGVEJ-RITPCOANSA-N	-1	3	159.185	-0.011	40	30		ABEBHM