smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1C=C([O-])C(=O)[C@@H]2O[C@H]12	160769	342930168	/nfs/dbraw/zinc/93/01/68/342930168.db2.gz	HWTYHISMBRULSZ-RITPCOANSA-N	-1	1	140.094	-0.653	40	30		ABEBMM
C=C(C)C1(C)C(=O)[N-]C(=O)NC1=O	1707580	166114002	/nfs/dbraw/zinc/11/40/02/166114002.db2.gz	BHCOBDVPTWTVBT-UHFFFAOYSA-N	-1	1	182.179	-0.065	40	30		ABEBMM
C=CC1(CC)C(=O)[N-]C(=O)NC1=O	1710224	166161381	/nfs/dbraw/zinc/16/13/81/166161381.db2.gz	JGPYBHBUCAHEJK-UHFFFAOYSA-N	-1	1	182.179	-0.065	40	30		ABEBMM
CCOC(=O)C(=C(C)[O-])[N+](=O)[O-]	2545656	167344476	/nfs/dbraw/zinc/34/44/76/167344476.db2.gz	RYJZCTRVMDSKSF-RXMQYKEDSA-N	-1	1	175.140	-0.216	40	30	in-vitro	ABEBMM
CCOC(=O)C(=C(C)[O-])[N+](=O)[O-]	2545657	167356633	/nfs/dbraw/zinc/35/66/33/167356633.db2.gz	RYJZCTRVMDSKSF-YFKPBYRVSA-N	-1	1	175.140	-0.216	40	30	in-vitro	ABEBMM
CS(=O)(=O)c1nc[n-]c(=O)c1C#N	57352277	168295180	/nfs/dbraw/zinc/29/51/80/168295180.db2.gz	JSUSEIDPFNBCSE-UHFFFAOYSA-N	-1	1	199.191	-0.543	40	30		ABEBMM
N#Cc1c[n-]n2c(=O)ncnc12	16977432	169129829	/nfs/dbraw/zinc/12/98/29/169129829.db2.gz	WKLFOEXJOITUBC-UHFFFAOYSA-N	-1	1	161.124	-0.298	40	30		ABEBMM
Nc1nc(C(=NO)C(=O)[O-])cs1	255004223	169304459	/nfs/dbraw/zinc/30/44/59/169304459.db2.gz	URGSBEYHHRKMJL-UHFFFAOYSA-N	-1	1	187.180	-0.012	40	30		ABEBMM
Nc1nc(/C(=N\O)C(=O)[O-])cs1	5161637	169305104	/nfs/dbraw/zinc/30/51/04/169305104.db2.gz	URGSBEYHHRKMJL-FPYGCLRLSA-N	-1	1	187.180	-0.012	40	30		ABEBMM
[O-]/N=C1/CCn2cnnc21	110749931	169313682	/nfs/dbraw/zinc/31/36/82/169313682.db2.gz	XHSFCZDRIBANNY-YWEYNIOJSA-N	-1	1	138.130	-0.140	40	30		ABEBMM
[O-]/N=C\C=N/O	100443415	169315179	/nfs/dbraw/zinc/31/51/79/169315179.db2.gz	LJHFIVQEAFAURQ-CCAGOZQPSA-N	-1	1	88.066	-0.094	40	30		ABEBMM
[O-]/N=C\C=N\O	6184829	169315612	/nfs/dbraw/zinc/31/56/12/169315612.db2.gz	LJHFIVQEAFAURQ-HSFFGMMNSA-N	-1	1	88.066	-0.094	40	30		ABEBMM
[O-]/N=C/C=N\O	6184829	169315614	/nfs/dbraw/zinc/31/56/14/169315614.db2.gz	LJHFIVQEAFAURQ-HSFFGMMNSA-N	-1	1	88.066	-0.094	40	30		ABEBMM
O=C1C([O-])=CC(=O)[C@@H]2O[C@H]12	18177957	169365965	/nfs/dbraw/zinc/36/59/65/169365965.db2.gz	HWTYHISMBRULSZ-NTSWFWBYSA-N	-1	1	140.094	-0.653	40	30		ABEBMM
O=C1CN[C@@H](c2cccnc2)N1[O-]	31672374	169378626	/nfs/dbraw/zinc/37/86/26/169378626.db2.gz	WYCYRWCJCQMSIM-MRVPVSSYSA-N	-1	1	179.179	-0.099	40	30		ABEBMM
O=C1CN[C@H](c2cccnc2)N1[O-]	17429660	169378810	/nfs/dbraw/zinc/37/88/10/169378810.db2.gz	WYCYRWCJCQMSIM-QMMMGPOBSA-N	-1	1	179.179	-0.099	40	30		ABEBMM
O=CC(=C[O-])c1ccnnc1	100714890	169395408	/nfs/dbraw/zinc/39/54/08/169395408.db2.gz	MTAFVOZRXUDJED-UHFFFAOYSA-N	-1	1	150.137	-0.042	40	30		ABEBMM
N#CC(C#N)=N[N-]c1nnc[nH]1	3165161	171009791	/nfs/dbraw/zinc/00/97/91/171009791.db2.gz	KRGGZPUHODCARZ-UHFFFAOYSA-N	-1	1	161.128	-0.380	40	30		ABEBMM
O=C([O-])C(Cc1c[nH]nn1)=NO	4879418	171014742	/nfs/dbraw/zinc/01/47/42/171014742.db2.gz	PMFKQZGFOMVNMB-XBXARRHUSA-N	-1	1	170.128	-0.738	40	30	in-vitro	ABEBMM
O=C1C=C([O-])C(NO)=CC1=NO	16137435	171030701	/nfs/dbraw/zinc/03/07/01/171030701.db2.gz	QPRDQQVOOZSJIK-XBXARRHUSA-N	-1	1	170.124	-0.296	40	30		ABEBMM
N#Cc1c(N)nc[n-]c1=O	34171580	171053075	/nfs/dbraw/zinc/05/30/75/171053075.db2.gz	GKNRELVWAMNDAS-UHFFFAOYSA-N	-1	1	136.114	-0.776	40	30		ABEBMM
Cc1[nH]nc(/C(N)=N/[O-])c1[N+](=O)[O-]	6160733	343013331	/nfs/dbraw/zinc/01/33/31/343013331.db2.gz	LXYROKPOQVVRFK-UHFFFAOYSA-N	-1	1	185.143	-0.279	40	30		ABEBMM
Cc1nc(N)[n-]c(=O)c1CC#N	20293709	343071118	/nfs/dbraw/zinc/07/11/18/343071118.db2.gz	STRROINUPAGYRM-UHFFFAOYSA-N	-1	1	164.168	-0.273	40	30		ABEBMM
C[C@H]1NCC(=O)N1[O-]	29208374	343092322	/nfs/dbraw/zinc/09/23/22/343092322.db2.gz	KLVPTGDBRLOERX-VKHMYHEASA-N	-1	1	116.120	-0.847	40	30		ABEBMM
CC1=NN(C)C(=O)/C1=N\[O-]	100021234	343708956	/nfs/dbraw/zinc/70/89/56/343708956.db2.gz	OAUNJIILDXESFQ-DAXSKMNVSA-N	-1	1	141.130	-0.336	40	30		ABEBMM
CC1=C([O-])C(=O)[C@H]2O[C@H]2C1=O	100031677	343709258	/nfs/dbraw/zinc/70/92/58/343709258.db2.gz	ATFNSNUJZOYXFC-NKWVEPMBSA-N	-1	1	154.121	-0.262	40	30		ABEBMM
O=C1C=C([O-])C(NO)=CC1=NO	100988383	343721594	/nfs/dbraw/zinc/72/15/94/343721594.db2.gz	QPRDQQVOOZSJIK-YWEYNIOJSA-N	-1	1	170.124	-0.296	40	30		ABEBMM
CC1=NN(C)C(=O)C1=N[O-]	257352894	344942009	/nfs/dbraw/zinc/94/20/09/344942009.db2.gz	OAUNJIILDXESFQ-UHFFFAOYSA-N	-1	1	141.130	-0.336	40	30		ABEBMM
C[C@@H]1NCC(=O)N1[O-]	29208370	351422634	/nfs/dbraw/zinc/42/26/34/351422634.db2.gz	KLVPTGDBRLOERX-GSVOUGTGSA-N	-1	1	116.120	-0.847	40	30		ABEBMM
[O-]N=CC=NO	257352448	351849715	/nfs/dbraw/zinc/84/97/15/351849715.db2.gz	LJHFIVQEAFAURQ-UHFFFAOYSA-N	-1	1	88.066	-0.094	40	30	in-vitro	ABEBMM
O=C1C=C([O-])C(NO)=CC1=NO	254873486	371737405	/nfs/dbraw/zinc/73/74/05/371737405.db2.gz	QPRDQQVOOZSJIK-UHFFFAOYSA-N	-1	1	170.124	-0.296	40	30		ABEBMM
c1c[nH]c(CN=Nc2nn[n-]n2)c1	408979859	410044969	/nfs/dbraw/zinc/04/49/69/410044969.db2.gz	STAVSVKOCVMRMR-XBXARRHUSA-N	-1	1	177.171	-0.026	40	30		ABEBMM
[O-]c1ccoc1CO	104402620	526959940	/nfs/dbraw/zinc/95/99/40/526959940.db2.gz	MCPPEQAMTFKQFR-YFKPBYRVSA-N	-1	1	114.100	-0.540	40	30		ABEBMM
CCOC(=O)C(C)N=Nc1nnn[n-]1	104131548	1424727051	/nfs/dbraw/zinc/72/70/51/1424727051.db2.gz	NXQWAZZMMXYKTJ-QPJJXVBHSA-N	-1	1	198.186	-0.449	40	30		ABEBMM