smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1ccsc1/C=C(\C#N)C(=O)[O-]	22210209	957155734	/nfs/dbraw/zinc/15/57/34/957155734.db2.gz	PWDTTYGFHUKQHP-QPJJXVBHSA-N	-1	0	193.227	2.048	20	50		AEGDRM
Cc1ccc(/C=C(\C#N)C(=O)[O-])s1	36904735	957244305	/nfs/dbraw/zinc/24/43/05/957244305.db2.gz	XGROOLCYDKBBRP-QPJJXVBHSA-N	-1	0	193.227	2.048	20	50		AEGDRM
Cc1ccc(/C=C(/C#N)C(=O)[O-])s1	207325961	959663235	/nfs/dbraw/zinc/66/32/35/959663235.db2.gz	XGROOLCYDKBBRP-DAXSKMNVSA-N	-1	0	193.227	2.048	20	50		AEGDRM
CC(=NNC(=O)[O-])c1sccc1C	736126322	978304994	/nfs/dbraw/zinc/30/49/94/978304994.db2.gz	OLCSEYFZMQAPMU-UHFFFAOYSA-N	-1	0	198.247	2.048	20	50		AEGDRM
CC(C)C1CCC(=NNC(=O)[O-])CC1	736391727	978329142	/nfs/dbraw/zinc/32/91/42/978329142.db2.gz	REVZEPKIFJJILY-UHFFFAOYSA-N	-1	0	198.266	2.456	20	50		AEGDRM
CC1(C)CCC(=NNC(=O)[O-])CC1	736725895	978353084	/nfs/dbraw/zinc/35/30/84/978353084.db2.gz	AVKQSSJEWYUUMR-UHFFFAOYSA-N	-1	0	184.239	2.210	20	50		AEGDRM
CC[C@H]1CCCC(=NNC(=O)[O-])C1	736942027	978367612	/nfs/dbraw/zinc/36/76/12/978367612.db2.gz	SALDDHNABRFSSH-ZETCQYMHSA-N	-1	0	184.239	2.210	20	50		AEGDRM
CC[C@@H]1CCCC(=NNC(=O)[O-])C1	736942026	978367759	/nfs/dbraw/zinc/36/77/59/978367759.db2.gz	SALDDHNABRFSSH-SSDOTTSWSA-N	-1	0	184.239	2.210	20	50		AEGDRM
CCCCC(CC)=NNC(=O)[O-]	736977887	978370703	/nfs/dbraw/zinc/37/07/03/978370703.db2.gz	DSOKMAYZXSZRDG-UHFFFAOYSA-N	-1	0	172.228	2.210	20	50		AEGDRM
O=C([O-])NN=CC1CCCCCC1	738658643	978582679	/nfs/dbraw/zinc/58/26/79/978582679.db2.gz	HSSAHPDOCRTONZ-UHFFFAOYSA-N	-1	0	184.239	2.210	20	50		AEGDRM
O=C([O-])NN=C1CCC[C@@H](C2CC2)C1	738658720	978582733	/nfs/dbraw/zinc/58/27/33/978582733.db2.gz	KNZNTMQWDSIBRT-MRVPVSSYSA-N	-1	0	196.250	2.210	20	50		AEGDRM
O=C([O-])NN=C1CCC[C@H](C2CC2)C1	738658721	978582739	/nfs/dbraw/zinc/58/27/39/978582739.db2.gz	KNZNTMQWDSIBRT-QMMMGPOBSA-N	-1	0	196.250	2.210	20	50		AEGDRM
C/C(C#N)=C\CS[C@@H](C)CC(=O)[O-]	1589323385	986145402	/nfs/dbraw/zinc/14/54/02/986145402.db2.gz	CBNJJRLMKASEIL-DKCNVOGISA-N	-1	0	199.275	2.053	20	50		AEGDRM
C/C(C#N)=C/CS[C@H](C)CC(=O)[O-]	1589323387	986145776	/nfs/dbraw/zinc/14/57/76/986145776.db2.gz	CBNJJRLMKASEIL-LSFDQVSLSA-N	-1	0	199.275	2.053	20	50		AEGDRM
C/C(C#N)=C/CS[C@@H](C)CC(=O)[O-]	1589323388	986145810	/nfs/dbraw/zinc/14/58/10/986145810.db2.gz	CBNJJRLMKASEIL-PFPYCLJUSA-N	-1	0	199.275	2.053	20	50		AEGDRM
C/C(C#N)=C\CS[C@H](C)CC(=O)[O-]	1589323386	986145869	/nfs/dbraw/zinc/14/58/69/986145869.db2.gz	CBNJJRLMKASEIL-HOOMWESVSA-N	-1	0	199.275	2.053	20	50		AEGDRM
C[C@H]1CC(C)(C)CCC1=NNC(=O)[O-]	828156651	601432862	/nfs/dbraw/zinc/43/28/62/601432862.db2.gz	PKCMNRKLROARQN-ZETCQYMHSA-N	-1	0	198.266	2.456	20	50		AEGDRM
C[C@@H]1CC(C)(C)CCC1=NNC(=O)[O-]	828156650	601432997	/nfs/dbraw/zinc/43/29/97/601432997.db2.gz	PKCMNRKLROARQN-SSDOTTSWSA-N	-1	0	198.266	2.456	20	50		AEGDRM
CC1(C)CCC(C=NNC(=O)[O-])CC1	828060232	602178871	/nfs/dbraw/zinc/17/88/71/602178871.db2.gz	MKARKCAVLPLPOR-UHFFFAOYSA-N	-1	0	198.266	2.456	20	50		AEGDRM
CCC[C@H](C)C(CC)=NNC(=O)[O-]	826728727	603807361	/nfs/dbraw/zinc/80/73/61/603807361.db2.gz	ORTZABIASRSOTK-ZETCQYMHSA-N	-1	0	186.255	2.456	20	50		AEGDRM
CCC[C@@H](C)C(CC)=NNC(=O)[O-]	826728722	603807514	/nfs/dbraw/zinc/80/75/14/603807514.db2.gz	ORTZABIASRSOTK-SSDOTTSWSA-N	-1	0	186.255	2.456	20	50		AEGDRM
CC1(C)CCCCC1=NNC(=O)[O-]	825714111	603818030	/nfs/dbraw/zinc/81/80/30/603818030.db2.gz	JMCHGODECNNWAF-UHFFFAOYSA-N	-1	0	184.239	2.210	20	50		AEGDRM
CC(C)=CCCC(C)=NNC(=O)[O-]	824039276	604202643	/nfs/dbraw/zinc/20/26/43/604202643.db2.gz	UCADLVRKZDKXSE-UHFFFAOYSA-N	-1	0	184.239	2.376	20	50		AEGDRM
C[C@@H]1CCC[C@@H](C=NNC(=O)[O-])C1	833611626	604537670	/nfs/dbraw/zinc/53/76/70/604537670.db2.gz	OHSGGJSQWKCALM-HTQZYQBOSA-N	-1	0	184.239	2.066	20	50		AEGDRM
C[C@H]1CCC[C@H](C=NNC(=O)[O-])C1	833611631	604537698	/nfs/dbraw/zinc/53/76/98/604537698.db2.gz	OHSGGJSQWKCALM-YUMQZZPRSA-N	-1	0	184.239	2.066	20	50		AEGDRM
C[C@@H]1CCC[C@H](C=NNC(=O)[O-])C1	833611629	604537710	/nfs/dbraw/zinc/53/77/10/604537710.db2.gz	OHSGGJSQWKCALM-SFYZADRCSA-N	-1	0	184.239	2.066	20	50		AEGDRM
C[C@H]1CCC[C@@H](C=NNC(=O)[O-])C1	833611627	604537639	/nfs/dbraw/zinc/53/76/39/604537639.db2.gz	OHSGGJSQWKCALM-JGVFFNPUSA-N	-1	0	184.239	2.066	20	50		AEGDRM
CC(C)[C@H]1CCCCC1=NNC(=O)[O-]	824157446	604671417	/nfs/dbraw/zinc/67/14/17/604671417.db2.gz	LLDZUWWFQUDUMX-MRVPVSSYSA-N	-1	0	198.266	2.456	20	50		AEGDRM
CC(CCCC(C)C)=NNC(=O)[O-]	824778002	604671458	/nfs/dbraw/zinc/67/14/58/604671458.db2.gz	SCKQMQSNJCWYAQ-UHFFFAOYSA-N	-1	0	186.255	2.456	20	50		AEGDRM
CC(C)[C@@H]1CCCCC1=NNC(=O)[O-]	824157447	604671464	/nfs/dbraw/zinc/67/14/64/604671464.db2.gz	LLDZUWWFQUDUMX-QMMMGPOBSA-N	-1	0	198.266	2.456	20	50		AEGDRM
CC(=NNC(=O)[O-])C1C(C)(C)C1(C)C	833384924	604870366	/nfs/dbraw/zinc/87/03/66/604870366.db2.gz	PNVYUKUOCAHQLE-UHFFFAOYSA-N	-1	0	198.266	2.312	20	50		AEGDRM
C[C@@H]1CC(=NNC(=O)[O-])C[C@@H](C)C1	833589199	604924901	/nfs/dbraw/zinc/92/49/01/604924901.db2.gz	UWAZJCPCFPGZDH-BQBZGAKWSA-N	-1	0	184.239	2.066	20	50		AEGDRM
C[C@@H]1CC(=NNC(=O)[O-])C[C@H](C)C1	833589201	604924956	/nfs/dbraw/zinc/92/49/56/604924956.db2.gz	UWAZJCPCFPGZDH-KNVOCYPGSA-N	-1	0	184.239	2.066	20	50		AEGDRM
C[C@H]1CC(=NNC(=O)[O-])C[C@H](C)C1	833589203	604925288	/nfs/dbraw/zinc/92/52/88/604925288.db2.gz	UWAZJCPCFPGZDH-RNFRBKRXSA-N	-1	0	184.239	2.066	20	50		AEGDRM
CC1=CCC[C@H](C)[C@@H]1C=NNC(=O)[O-]	833580024	605005181	/nfs/dbraw/zinc/00/51/81/605005181.db2.gz	QSFYVIYWWOYMIT-DTWKUNHWSA-N	-1	0	196.250	2.232	20	50		AEGDRM
CC1=CCC[C@H](C)[C@H]1C=NNC(=O)[O-]	833580025	605005233	/nfs/dbraw/zinc/00/52/33/605005233.db2.gz	QSFYVIYWWOYMIT-IUCAKERBSA-N	-1	0	196.250	2.232	20	50		AEGDRM
CC1=CCC[C@@H](C)[C@@H]1C=NNC(=O)[O-]	833580026	605005249	/nfs/dbraw/zinc/00/52/49/605005249.db2.gz	QSFYVIYWWOYMIT-RKDXNWHRSA-N	-1	0	196.250	2.232	20	50		AEGDRM
CC1=CCC[C@@H](C)[C@H]1C=NNC(=O)[O-]	833580023	605005271	/nfs/dbraw/zinc/00/52/71/605005271.db2.gz	QSFYVIYWWOYMIT-BDAKNGLRSA-N	-1	0	196.250	2.232	20	50		AEGDRM
CC1(C)CCC[C@@H](C=NNC(=O)[O-])C1	833560406	605138602	/nfs/dbraw/zinc/13/86/02/605138602.db2.gz	DTLPADKIRSHXAK-MRVPVSSYSA-N	-1	0	198.266	2.456	20	50		AEGDRM
CC1(C)CCC[C@H](C=NNC(=O)[O-])C1	833560408	605138710	/nfs/dbraw/zinc/13/87/10/605138710.db2.gz	DTLPADKIRSHXAK-QMMMGPOBSA-N	-1	0	198.266	2.456	20	50		AEGDRM
CC1(C)CCCC(=NNC(=O)[O-])C1	825713927	605236961	/nfs/dbraw/zinc/23/69/61/605236961.db2.gz	IUMDOANYZVKUNR-UHFFFAOYSA-N	-1	0	184.239	2.210	20	50		AEGDRM
C[C@H]1C[C@H](C)CCC1=NNC(=O)[O-]	833602067	605323987	/nfs/dbraw/zinc/32/39/87/605323987.db2.gz	OOIACPYOWDLWEL-RQJHMYQMSA-N	-1	0	184.239	2.066	20	50		AEGDRM
C[C@H]1CCCC[C@@H]1C=NNC(=O)[O-]	833607774	605324116	/nfs/dbraw/zinc/32/41/16/605324116.db2.gz	GJNHGDKWDIZGBD-JGVFFNPUSA-N	-1	0	184.239	2.066	20	50		AEGDRM
C[C@H]1CCC(=NNC(=O)[O-])[C@@H](C)C1	833602064	605324262	/nfs/dbraw/zinc/32/42/62/605324262.db2.gz	OOIACPYOWDLWEL-BQBZGAKWSA-N	-1	0	184.239	2.066	20	50		AEGDRM
C[C@@H]1CCCC[C@H]1C=NNC(=O)[O-]	833607775	605324311	/nfs/dbraw/zinc/32/43/11/605324311.db2.gz	GJNHGDKWDIZGBD-SFYZADRCSA-N	-1	0	184.239	2.066	20	50		AEGDRM
C[C@@H]1CCCC[C@@H]1C=NNC(=O)[O-]	833607773	605324464	/nfs/dbraw/zinc/32/44/64/605324464.db2.gz	GJNHGDKWDIZGBD-HTQZYQBOSA-N	-1	0	184.239	2.066	20	50		AEGDRM
C[C@H]1CCCC[C@H]1C=NNC(=O)[O-]	833607776	605324594	/nfs/dbraw/zinc/32/45/94/605324594.db2.gz	GJNHGDKWDIZGBD-YUMQZZPRSA-N	-1	0	184.239	2.066	20	50		AEGDRM
C[C@@H]1CCC(=NNC(=O)[O-])[C@H](C)C1	833602066	605324628	/nfs/dbraw/zinc/32/46/28/605324628.db2.gz	OOIACPYOWDLWEL-RNFRBKRXSA-N	-1	0	184.239	2.066	20	50		AEGDRM
C[C@H]1CCC(=NNC(=O)[O-])[C@H](C)C1	833602065	605324659	/nfs/dbraw/zinc/32/46/59/605324659.db2.gz	OOIACPYOWDLWEL-NKWVEPMBSA-N	-1	0	184.239	2.066	20	50		AEGDRM
C[C@@H]1CCCC(=NNC(=O)[O-])[C@@H]1C	833611120	605784134	/nfs/dbraw/zinc/78/41/34/605784134.db2.gz	MMKLHAOKDOYXRZ-RNFRBKRXSA-N	-1	0	184.239	2.066	20	50		AEGDRM
C[C@H]1CCCC(=NNC(=O)[O-])[C@H]1C	833611113	605784246	/nfs/dbraw/zinc/78/42/46/605784246.db2.gz	MMKLHAOKDOYXRZ-BQBZGAKWSA-N	-1	0	184.239	2.066	20	50		AEGDRM
C[C@@H]1C(=NNC(=O)[O-])CCC[C@H]1C	833611123	605784549	/nfs/dbraw/zinc/78/45/49/605784549.db2.gz	MMKLHAOKDOYXRZ-RQJHMYQMSA-N	-1	0	184.239	2.066	20	50		AEGDRM
C[C@H]1CCCC(=NNC(=O)[O-])[C@@H]1C	833611117	605784662	/nfs/dbraw/zinc/78/46/62/605784662.db2.gz	MMKLHAOKDOYXRZ-NKWVEPMBSA-N	-1	0	184.239	2.066	20	50		AEGDRM