smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=CCONC(=O)CCc1nn[n-]n1	868763369	583338896	/nfs/dbraw/zinc/33/88/96/583338896.db2.gz	JKVPXXSFEKOLRH-UHFFFAOYSA-N	-2	1	197.198	-0.634	10	30		ABEEML
C=CCONC(=O)CCc1nn[nH]n1	868763369	583338899	/nfs/dbraw/zinc/33/88/99/583338899.db2.gz	JKVPXXSFEKOLRH-UHFFFAOYSA-N	-2	1	197.198	-0.634	10	30		ABEEML
C/C(=N\[O-])C(=O)N[C@@H](C)C(=O)[O-]	39135913	166053561	/nfs/dbraw/zinc/05/35/61/166053561.db2.gz	DRDBMGYCJUTRCF-DVIQUMPHSA-N	-2	1	174.156	-0.574	10	30		ABEEML
CC(=N[O-])C(=O)N[C@@H](C)C(=O)[O-]	255969989	166231421	/nfs/dbraw/zinc/23/14/21/166231421.db2.gz	DRDBMGYCJUTRCF-BYPYZUCNSA-N	-2	1	174.156	-0.574	10	30		ABEEML
CC(=N[O-])C(=O)N[C@H](C)C(=O)[O-]	255969990	166231702	/nfs/dbraw/zinc/23/17/02/166231702.db2.gz	DRDBMGYCJUTRCF-SCSAIBSYSA-N	-2	1	174.156	-0.574	10	30		ABEEML
CC([O-])=C1C(=O)NC(=O)C1=O	100220501	166236928	/nfs/dbraw/zinc/23/69/28/166236928.db2.gz	LOBUCBHHIBFQIS-UHFFFAOYSA-N	-2	1	155.109	-0.956	10	30		ABEEML
CC([O-])=C1C(=O)[N-]C(=O)C1=O	100220501	166236929	/nfs/dbraw/zinc/23/69/29/166236929.db2.gz	LOBUCBHHIBFQIS-UHFFFAOYSA-N	-2	1	155.109	-0.956	10	30		ABEEML
N#Cc1cc(C(N)=O)c(=O)[n-]c1[O-]	75568959	169115205	/nfs/dbraw/zinc/11/52/05/169115205.db2.gz	FGCBNDQUWSOCDS-UHFFFAOYSA-N	-2	1	179.135	-0.537	10	30		ABEEML
N/C(CC[P@](=O)([O-])O)=N\O	28525286	169133659	/nfs/dbraw/zinc/13/36/59/169133659.db2.gz	VBEDCDKQNZGBLL-UHFFFAOYSA-N	-2	1	168.089	-0.699	10	30		ABEEML
NC(=O)/C(CCCCC(=O)[O-])=N\[O-]	4361592	169146965	/nfs/dbraw/zinc/14/69/65/169146965.db2.gz	SZQJESSJOXTMGV-UITAMQMPSA-N	-2	1	188.183	-0.053	10	30		ABEEML
O=C([O-])C=CC(=O)C=C(O)C(=O)[O-]	111434702	169334483	/nfs/dbraw/zinc/33/44/83/169334483.db2.gz	BDELIVZMHJIBBD-WFTYEQLWSA-N	-2	1	186.119	-0.277	10	30		ABEEML
O=C([O-])CN(CCS)CC(=O)[O-]	5828917	169340049	/nfs/dbraw/zinc/34/00/49/169340049.db2.gz	KVXNVGOPYHGVQT-UHFFFAOYSA-N	-2	1	193.224	-0.613	10	30		ABEEML
O=C([O-])[C@@H]1CCC(=O)N1[O-]	39058869	169346920	/nfs/dbraw/zinc/34/69/20/169346920.db2.gz	WMDVYOTXOYSOCD-VKHMYHEASA-N	-2	1	145.114	-0.549	10	30		ABEEML
C=C(C[P@@](=O)([O-])O)C(=O)[O-]	2168691	171207980	/nfs/dbraw/zinc/20/79/80/171207980.db2.gz	CVMBCYJJZICNKP-UHFFFAOYSA-N	-3	1	166.069	-0.195	10	30		ABEEML
O=C([O-])C/C(=N\[O-])C(=O)O	14619055	343039332	/nfs/dbraw/zinc/03/93/32/343039332.db2.gz	SVYFTMFOIYMVCO-GORDUTHDSA-N	-2	1	147.086	-0.624	10	30		ABEEML
CC([O-])=C1C(=O)N[C@H](CC(=O)[O-])C1=O	238062422	573746097	/nfs/dbraw/zinc/74/60/97/573746097.db2.gz	FBWUMGGVJUJQSW-SCSAIBSYSA-N	-2	1	199.162	-0.639	10	30		ABEEML
N#C[C@H](CN)/C(=C/C(=O)[O-])C(=O)[O-]	79794076	572100591	/nfs/dbraw/zinc/10/05/91/572100591.db2.gz	QAEJTKNUTDFLEK-NJLXUSENSA-N	-2	1	184.151	-0.820	10	30		ABEEML
Cn1[n-]c(=O)nc1[C@H](S)C(=O)[O-]	139957448	571989156	/nfs/dbraw/zinc/98/91/56/571989156.db2.gz	JLNPFLPJCPPYAN-REOHCLBHSA-N	-2	1	189.196	-0.836	10	30		ABEEML
C=C1C[C@@H](C(=O)[O-])N[C@@H](C(=O)[O-])C1	144463616	573585621	/nfs/dbraw/zinc/58/56/21/573585621.db2.gz	NAEQDMGEMPSESP-OLQVQODUSA-N	-2	1	185.179	-0.168	10	30		ABEEML
O=C([O-])CO/N=C/C=N/[O-]	104721664	573217265	/nfs/dbraw/zinc/21/72/65/573217265.db2.gz	GIQKBCJOUVUHIH-IJIVKGSJSA-N	-2	1	146.102	-0.467	10	30		ABEEML
C[C@](S)(CO)[P@](=O)([O-])O	145233252	573567657	/nfs/dbraw/zinc/56/76/57/573567657.db2.gz	NFCXVTSCCMRJII-VKHMYHEASA-N	-2	1	172.142	-0.198	10	30		ABEEML
C[C@@](S)(CO)[P@](=O)([O-])O	145233046	573567501	/nfs/dbraw/zinc/56/75/01/573567501.db2.gz	NFCXVTSCCMRJII-GSVOUGTGSA-N	-2	1	172.142	-0.198	10	30		ABEEML
CC([O-])=C1C(=O)N[C@@H](CC(=O)[O-])C1=O	238062596	573745513	/nfs/dbraw/zinc/74/55/13/573745513.db2.gz	FBWUMGGVJUJQSW-BYPYZUCNSA-N	-2	1	199.162	-0.639	10	30		ABEEML
C=C(CC(=O)C(=O)[O-])C(=O)[O-]	100617622	573811878	/nfs/dbraw/zinc/81/18/78/573811878.db2.gz	WLGLTNPFBKNYGG-NSCUHMNNSA-N	-2	1	158.109	-0.329	10	30		ABEEML
C=C(CCc1nnn[n-]1)C(=O)[O-]	238664929	1423360704	/nfs/dbraw/zinc/36/07/04/1423360704.db2.gz	YZWADQHTCCDALF-UHFFFAOYSA-N	-2	1	168.156	-0.227	10	30		ABEEML
CC(N=Nc1nnn[n-]1)C(=O)[O-]	109279944	1424688925	/nfs/dbraw/zinc/68/89/25/1424688925.db2.gz	BJKPCXZDFWHIJG-GORDUTHDSA-N	-2	1	170.132	-0.928	10	30		ABEEML
CCN([O-])C(=O)c1nn[n-]n1	307170481	1424772403	/nfs/dbraw/zinc/77/24/03/1424772403.db2.gz	KNJCTHFFPIIHQK-UHFFFAOYSA-N	-2	1	157.133	-0.949	10	30		ABEEML
O=C([O-])[C@H]1CCC(=O)N1[O-]	118687479	571826157	/nfs/dbraw/zinc/82/61/57/571826157.db2.gz	WMDVYOTXOYSOCD-GSVOUGTGSA-N	-2	1	145.114	-0.549	10	30		ABEEML
O=C([O-])C=CC(=O)C=C(O)C(=O)[O-]	111434697	571862936	/nfs/dbraw/zinc/86/29/36/571862936.db2.gz	BDELIVZMHJIBBD-NRNIAZNESA-N	-2	1	186.119	-0.277	10	30		ABEEML
O=C([O-])C=CC(=O)C=C(O)C(=O)[O-]	111434700	571864662	/nfs/dbraw/zinc/86/46/62/571864662.db2.gz	BDELIVZMHJIBBD-NWJCXACMSA-N	-2	1	186.119	-0.277	10	30		ABEEML
Cn1[n-]c(=O)nc1[C@@H](S)C(=O)[O-]	139957586	571991602	/nfs/dbraw/zinc/99/16/02/571991602.db2.gz	JLNPFLPJCPPYAN-UWTATZPHSA-N	-2	1	189.196	-0.836	10	30		ABEEML
N=c1[n-]nc(C(Cl)=N[O-])o1	393447575	571998859	/nfs/dbraw/zinc/99/88/59/571998859.db2.gz	ZWPSAOLPSNDNNY-UHFFFAOYSA-N	-2	1	162.536	-0.143	10	30		ABEEML
C#CCN(CC(=O)[O-])C[C@@H](C)C(=O)[O-]	71741939	572578094	/nfs/dbraw/zinc/57/80/94/572578094.db2.gz	YFEJUGXDCWSBMI-SSDOTTSWSA-N	-2	1	199.206	-0.273	10	30		ABEEML
C#CCN(CCC(=O)[O-])CC(=O)[O-]	71741866	572578123	/nfs/dbraw/zinc/57/81/23/572578123.db2.gz	MVOGIONGEXNZFQ-UHFFFAOYSA-N	-2	1	185.179	-0.519	10	30		ABEEML
C#CCN(CCC(=O)[O-])[C@H](C)C(=O)[O-]	71741868	572578748	/nfs/dbraw/zinc/57/87/48/572578748.db2.gz	ZPUVBLIARYQEQS-SSDOTTSWSA-N	-2	1	199.206	-0.131	10	30		ABEEML
C#CCN(CCC(=O)[O-])[C@@H](C)C(=O)[O-]	71741867	572580445	/nfs/dbraw/zinc/58/04/45/572580445.db2.gz	ZPUVBLIARYQEQS-ZETCQYMHSA-N	-2	1	199.206	-0.131	10	30		ABEEML
C#CCN(CC(=O)[O-])C[C@H](C)C(=O)[O-]	71741938	572581198	/nfs/dbraw/zinc/58/11/98/572581198.db2.gz	YFEJUGXDCWSBMI-ZETCQYMHSA-N	-2	1	199.206	-0.273	10	30		ABEEML
C#CCO[N-]C(=O)CC(=O)[O-]	307641499	572625361	/nfs/dbraw/zinc/62/53/61/572625361.db2.gz	IVTVUJMCRCNUPM-UHFFFAOYSA-N	-2	1	157.125	-0.858	10	30		ABEEML
[O-]N=Cc1nonc1/C([O-])=N/[O-]	254838465	572744336	/nfs/dbraw/zinc/74/43/36/572744336.db2.gz	LTUWZJQPTAOLPX-UHFFFAOYSA-N	-3	1	172.100	-0.429	10	30		ABEEML
[O-]N=Cc1nonc1/C([O-])=N/O	254838465	572744340	/nfs/dbraw/zinc/74/43/40/572744340.db2.gz	LTUWZJQPTAOLPX-UHFFFAOYSA-N	-2	1	172.100	-0.429	10	30		ABEEML
Nc1no[n-]c1=NN=CC(=O)[O-]	254856825	572745693	/nfs/dbraw/zinc/74/56/93/572745693.db2.gz	UQPDXQJULJLKPB-UHFFFAOYSA-N	-2	1	171.116	-0.866	10	30		ABEEML
N#Cc1c[n-]n2c(=O)cc([O-])nc12	205325739	573525842	/nfs/dbraw/zinc/52/58/42/573525842.db2.gz	DHMSVINSOPEQPK-UHFFFAOYSA-N	-2	1	176.135	-0.400	10	30		ABEEML
C=C1C[C@@H](C(=O)[O-])N[C@H](C(=O)[O-])C1	144464036	573585265	/nfs/dbraw/zinc/58/52/65/573585265.db2.gz	NAEQDMGEMPSESP-WDSKDSINSA-N	-2	1	185.179	-0.168	10	30		ABEEML
C=C1C[C@H](C(=O)[O-])N[C@@H](C(=O)[O-])C1	144463816	573586982	/nfs/dbraw/zinc/58/69/82/573586982.db2.gz	NAEQDMGEMPSESP-PHDIDXHHSA-N	-2	1	185.179	-0.168	10	30		ABEEML
N#Cc1nccc(=NOCC(=O)[O-])[n-]1	306439164	573645761	/nfs/dbraw/zinc/64/57/61/573645761.db2.gz	NUNOZBLICJBGMY-UHFFFAOYSA-N	-2	1	194.150	-0.224	10	30		ABEEML
C=CCOc1nc([O-])cc(=O)[n-]1	238079304	573752817	/nfs/dbraw/zinc/75/28/17/573752817.db2.gz	SWNBNBGLGJXRGM-UHFFFAOYSA-N	-2	1	168.152	-0.409	10	30		ABEEML
O=C([O-])/C=N\C[P@@](=O)([O-])O	101437987	573868781	/nfs/dbraw/zinc/86/87/81/573868781.db2.gz	ATMCYVLYKYHSJF-RJRFIUFISA-N	-2	1	167.057	-0.723	10	30		ABEEML