smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)c2cncc(C#N)c2)C1	ZINC000408154803	138208954	/nfs/dbraw/zinc/20/89/54/138208954.db2.gz	RDXUBUDTLTUZGQ-KWQFWETISA-N	-1	0	322.346	-0.327	10	30		DBEERM
C#CC[C@@H](COC)NS(=O)(=O)N1CCC(C(=O)[O-])CC1	ZINC000716822487	955135554	/nfs/dbraw/zinc/13/55/54/955135554.db2.gz	UBCDCZIOLDKYFX-NSHDSACASA-N	-1	0	304.368	-0.344	10	30		DBEERM
CN1CCOC[C@H]1C(=O)[N-]S(=O)(=O)c1cncc(C#N)c1	ZINC000408488472	138220562	/nfs/dbraw/zinc/22/05/62/138220562.db2.gz	NTNKGEJPRUCSRQ-NSHDSACASA-N	-1	0	310.335	-0.911	10	30		DBEERM
N#Cc1cc(S(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])ccc1F	ZINC000071238577	374588412	/nfs/dbraw/zinc/58/84/12/374588412.db2.gz	XOGOMSXKMUWTNU-KWQFWETISA-N	-1	0	314.294	-0.094	10	30		DBEERM
C[C@H](O)[C@@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)[O-]	ZINC000071238279	374588505	/nfs/dbraw/zinc/58/85/05/374588505.db2.gz	WTKVXATVBFWKBX-QUBYGPBYSA-N	-1	0	302.283	-0.190	10	30		DBEERM
CO[C@@H]1C[C@H](C(=O)[O-])N(S(=O)(=O)c2ccc(C#N)nc2)C1	ZINC000159684203	377218767	/nfs/dbraw/zinc/21/87/67/377218767.db2.gz	IUOOZNOVYMXJOK-MWLCHTKSSA-N	-1	0	311.319	-0.184	10	30		DBEERM
C[C@H](O)[C@@H](NS(=O)(=O)c1cccc(F)c1C#N)C(=O)[O-]	ZINC000070393933	677703158	/nfs/dbraw/zinc/70/31/58/677703158.db2.gz	MNGOLGQTNQBXEO-QUBYGPBYSA-N	-1	0	302.283	-0.190	10	30		DBEERM
C#CCCCS(=O)(=O)N1CCO[C@](COC)(C(=O)[O-])C1	ZINC000710582204	969050279	/nfs/dbraw/zinc/05/02/79/969050279.db2.gz	YWKMBSOGHLTYPB-GFCCVEGCSA-N	-1	0	305.352	-0.468	10	30		DBEERM
CC#CC[C@H](CO)NS(=O)(=O)c1cnn(CC(=O)[O-])c1	ZINC000717783026	977918211	/nfs/dbraw/zinc/91/82/11/977918211.db2.gz	HLYGCJLMOSKRAI-SECBINFHSA-N	-1	0	301.324	-0.980	10	30		DBEERM
C#CCC[C@H](O)CNS(=O)(=O)c1cc(C(=O)[O-])n(C)c1	ZINC000717918510	977924481	/nfs/dbraw/zinc/92/44/81/977924481.db2.gz	BYMMPDVDAXZABI-VIFPVBQESA-N	-1	0	300.336	-0.224	10	30		DBEERM
C#CCC[C@@H](O)CNS(=O)(=O)N1CCC(C(=O)[O-])CC1	ZINC000717920409	977925494	/nfs/dbraw/zinc/92/54/94/977925494.db2.gz	ONIHWRNRTBVITI-LLVKDONJSA-N	-1	0	304.368	-0.608	10	30		DBEERM
C#C[C@H](CO)NS(=O)(=O)c1ccc(F)c(C(=O)[O-])c1F	ZINC000718157705	977959971	/nfs/dbraw/zinc/95/99/71/977959971.db2.gz	ZWBGDYMIBURQOI-ZCFIWIBFSA-N	-1	0	305.258	-0.065	10	30		DBEERM
N#Cc1ccc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)[O-])s1	ZINC000230322624	377125700	/nfs/dbraw/zinc/12/57/00/377125700.db2.gz	WSEJZGVNHDSLTG-POYBYMJQSA-N	-1	0	302.333	-0.172	10	30		DBEERM
C=C[C@@H]1OCC[C@H]1NC(=O)N1CCS(=O)(=O)[C@@H](C(=O)[O-])C1	ZINC000333544586	336205294	/nfs/dbraw/zinc/20/52/94/336205294.db2.gz	IIZUAKCPUPZTGA-KXUCPTDWSA-N	-1	0	318.351	-0.777	10	30		DBEERM
C=CC[C@@H](NS(=O)(=O)N1CCC(C(=O)OC)CC1)C(=O)[O-]	ZINC000159606375	527112518	/nfs/dbraw/zinc/11/25/18/527112518.db2.gz	XYTXHJSOXWDKQC-SNVBAGLBSA-N	-1	0	320.367	-0.265	10	30		DBEERM
C#CCN1CCN(S(=O)(=O)[C@H]2CC[C@@H](C(=O)[O-])C2)CC1	ZINC000712784116	977593781	/nfs/dbraw/zinc/59/37/81/977593781.db2.gz	XSDXFVUZNHBNNP-NEPJUHHUSA-N	-1	0	300.380	-0.180	10	30		DBEERM
N#Cc1cc(F)cc(S(=O)(=O)NC[C@H](O)CC(=O)[O-])c1	ZINC000718534280	977972782	/nfs/dbraw/zinc/97/27/82/977972782.db2.gz	SUVAIMXTRJKDFR-SECBINFHSA-N	-1	0	302.283	-0.189	10	30		DBEERM
C=CC[C@@H](NS(=O)(=O)N1CCC[C@@H]1C(=O)OCC)C(=O)[O-]	ZINC000227505787	391963887	/nfs/dbraw/zinc/96/38/87/391963887.db2.gz	KZQJOOJVDFOFOH-NXEZZACHSA-N	-1	0	320.367	-0.122	10	30		DBEERM
C#CCOCCN(C)S(=O)(=O)c1cc(C(=O)[O-])n(C)c1	ZINC000688028999	976161623	/nfs/dbraw/zinc/16/16/23/976161623.db2.gz	SQUQSWUTYNTPFS-UHFFFAOYSA-N	-1	0	300.336	-0.006	10	30		DBEERM
C#CCCCS(=O)(=O)N1CCS(=O)(=O)C[C@@H]1CC(=O)[O-]	ZINC000710384213	977507235	/nfs/dbraw/zinc/50/72/35/977507235.db2.gz	YDUUKDLHRDDOPS-JTQLQIEISA-N	-1	0	323.392	-0.697	10	30		DBEERM
O=C([O-])c1c(F)ccc(S(=O)(=O)NCC#CCO)c1F	ZINC000717505613	977902220	/nfs/dbraw/zinc/90/22/20/977902220.db2.gz	SHAVDARXWUSROJ-UHFFFAOYSA-N	-1	0	305.258	-0.063	10	30		DBEERM
CC#CC[C@H](CO)NS(=O)(=O)c1cc(C(=O)[O-])n(C)c1	ZINC000717773844	977917255	/nfs/dbraw/zinc/91/72/55/977917255.db2.gz	IGDYMBXIXMVWBG-SECBINFHSA-N	-1	0	300.336	-0.224	10	30		DBEERM
C#CCC[C@@H](O)CNS(=O)(=O)c1cc(C(=O)[O-])n(C)c1	ZINC000717918507	977924739	/nfs/dbraw/zinc/92/47/39/977924739.db2.gz	BYMMPDVDAXZABI-SECBINFHSA-N	-1	0	300.336	-0.224	10	30		DBEERM
C=CC[C@@H](NS(=O)(=O)N1CCC[C@H]1C(=O)OCC)C(=O)[O-]	ZINC000250669620	381605572	/nfs/dbraw/zinc/60/55/72/381605572.db2.gz	KZQJOOJVDFOFOH-ZJUUUORDSA-N	-1	0	320.367	-0.122	10	30		DBEERM
C=CC[C@H](NS(=O)(=O)N1CCC(C(=O)OC)CC1)C(=O)[O-]	ZINC000159606278	527222729	/nfs/dbraw/zinc/22/27/29/527222729.db2.gz	XYTXHJSOXWDKQC-JTQLQIEISA-N	-1	0	320.367	-0.265	10	30		DBEERM
N#CCCN(CCC#N)S(=O)(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000689191800	954642634	/nfs/dbraw/zinc/64/26/34/954642634.db2.gz	UGLRWEUKQDWBLO-JTQLQIEISA-N	-1	0	300.340	-0.090	10	30		DBEERM
C#CCN(CC(=O)[O-])C(=O)NC[C@@H]1CCCCS1(=O)=O	ZINC000694074829	954772694	/nfs/dbraw/zinc/77/26/94/954772694.db2.gz	KOJMDTJAOADUGG-JTQLQIEISA-N	-1	0	302.352	-0.317	10	30		DBEERM
C#CCC[C@@H](O)CNS(=O)(=O)c1cnn(CC(=O)[O-])c1	ZINC000717918772	977924403	/nfs/dbraw/zinc/92/44/03/977924403.db2.gz	DQKLRCZFTDALIK-SECBINFHSA-N	-1	0	301.324	-0.980	10	30		DBEERM
C#C[C@@H](CO)NS(=O)(=O)c1ccc(F)c(C(=O)[O-])c1F	ZINC000718157704	977960092	/nfs/dbraw/zinc/96/00/92/977960092.db2.gz	ZWBGDYMIBURQOI-LURJTMIESA-N	-1	0	305.258	-0.065	10	30		DBEERM
C=CC[C@H](NS(=O)(=O)N1CCC[C@@H]1C(=O)OCC)C(=O)[O-]	ZINC000159600619	527223343	/nfs/dbraw/zinc/22/33/43/527223343.db2.gz	KZQJOOJVDFOFOH-VHSXEESVSA-N	-1	0	320.367	-0.122	10	30		DBEERM
C#CC1(O)CCN(S(=O)(=O)N2CCC[C@H]2C(=O)[O-])CC1	ZINC000708116686	954993565	/nfs/dbraw/zinc/99/35/65/954993565.db2.gz	QPUHPEDSRUIPNC-JTQLQIEISA-N	-1	0	302.352	-0.760	10	30		DBEERM
C#CC[C@H](COC)NS(=O)(=O)N1CCC(C(=O)[O-])CC1	ZINC000716822483	955135588	/nfs/dbraw/zinc/13/55/88/955135588.db2.gz	UBCDCZIOLDKYFX-LLVKDONJSA-N	-1	0	304.368	-0.344	10	30		DBEERM
C#CCCCS(=O)(=O)N1CCO[C@@](COC)(C(=O)[O-])C1	ZINC000710582207	969050132	/nfs/dbraw/zinc/05/01/32/969050132.db2.gz	YWKMBSOGHLTYPB-LBPRGKRZSA-N	-1	0	305.352	-0.468	10	30		DBEERM
CC#CC[C@@H](CO)NS(=O)(=O)c1scnc1C(=O)[O-]	ZINC000717777003	977917551	/nfs/dbraw/zinc/91/75/51/977917551.db2.gz	WCRQZXCCYGOHGY-ZETCQYMHSA-N	-1	0	304.349	-0.106	10	30		DBEERM
CC#CC[C@@H](CO)NS(=O)(=O)c1cc(C(=O)[O-])n(C)c1	ZINC000717773845	977917566	/nfs/dbraw/zinc/91/75/66/977917566.db2.gz	IGDYMBXIXMVWBG-VIFPVBQESA-N	-1	0	300.336	-0.224	10	30		DBEERM
NC(=O)c1cncc(C(=O)N(O)CCC[P@@](=O)([O-])O)c1	ZINC000096273654	375284429	/nfs/dbraw/zinc/28/44/29/375284429.db2.gz	GCOMLAHZHFPXKE-UHFFFAOYSA-N	-1	0	303.211	-0.420	10	30		DBEERM
CO[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)c2ccc(C#N)nc2)C1	ZINC000159684591	294595514	/nfs/dbraw/zinc/59/55/14/294595514.db2.gz	IUOOZNOVYMXJOK-ONGXEEELSA-N	-1	0	311.319	-0.184	10	30		DBEERM
C=C[C@@H]1OCC[C@H]1NC(=O)N1CCS(=O)(=O)[C@H](C(=O)[O-])C1	ZINC000333544588	336205298	/nfs/dbraw/zinc/20/52/98/336205298.db2.gz	IIZUAKCPUPZTGA-UTLUCORTSA-N	-1	0	318.351	-0.777	10	30		DBEERM
CN1CCOC[C@@H]1C(=O)[N-]S(=O)(=O)c1cncc(C#N)c1	ZINC000408488468	536429215	/nfs/dbraw/zinc/42/92/15/536429215.db2.gz	NTNKGEJPRUCSRQ-LLVKDONJSA-N	-1	0	310.335	-0.911	10	30		DBEERM
C#CCC[C@H](O)CNS(=O)(=O)c1scnc1C(=O)[O-]	ZINC000717920763	977925329	/nfs/dbraw/zinc/92/53/29/977925329.db2.gz	QTHBDSSGIBSBCF-ZETCQYMHSA-N	-1	0	304.349	-0.106	10	30		DBEERM
C[C@H](O)[C@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)[O-]	ZINC000071238265	374586861	/nfs/dbraw/zinc/58/68/61/374586861.db2.gz	WTKVXATVBFWKBX-WKEGUHRASA-N	-1	0	302.283	-0.190	10	30		DBEERM
CC#CC[C@H](CO)NS(=O)(=O)c1scnc1C(=O)[O-]	ZINC000717777000	977917511	/nfs/dbraw/zinc/91/75/11/977917511.db2.gz	WCRQZXCCYGOHGY-SSDOTTSWSA-N	-1	0	304.349	-0.106	10	30		DBEERM
C=CCNC(=O)CNS(=O)(=O)C1CCC(C(=O)[O-])CC1	ZINC000712785601	977594300	/nfs/dbraw/zinc/59/43/00/977594300.db2.gz	HCEXIQNKAJPNLI-UHFFFAOYSA-N	-1	0	304.368	-0.149	10	30		DBEERM
C=CC[C@H](NS(=O)(=O)c1cc(C(N)=O)n(C)c1)C(=O)[O-]	ZINC000159603213	527222574	/nfs/dbraw/zinc/22/25/74/527222574.db2.gz	ZQUIHERNIGEWFL-QMMMGPOBSA-N	-1	0	301.324	-0.568	10	30		DBEERM
N#Cc1cc(F)cc(S(=O)(=O)N2CC(O)(C(=O)[O-])C2)c1	ZINC000718529329	977972863	/nfs/dbraw/zinc/97/28/63/977972863.db2.gz	AWQKTBRLGILBAX-UHFFFAOYSA-N	-1	0	300.267	-0.483	10	30		DBEERM
N#Cc1cccc(CS(=O)(=O)N2C[C@@H](O)C[C@H]2C(=O)[O-])c1	ZINC000040396327	392163515	/nfs/dbraw/zinc/16/35/15/392163515.db2.gz	VGOMKUJOTNJCHD-RYUDHWBXSA-N	-1	0	310.331	-0.092	10	30		DBEERM
C#CCOCCN(C)S(=O)(=O)c1n[nH]c(C)c1C(=O)[O-]	ZINC000688027315	976161331	/nfs/dbraw/zinc/16/13/31/976161331.db2.gz	DOMPZYZZFKVXJF-UHFFFAOYSA-N	-1	0	301.324	-0.313	10	30		DBEERM
CS(=O)(=O)CCS(=O)(=O)[N-]c1ncc(C#CCO)s1	ZINC000063143906	184273669	/nfs/dbraw/zinc/27/36/69/184273669.db2.gz	DFARYNRSTQZKRX-UHFFFAOYSA-N	-1	0	324.405	-0.727	10	30		DBEERM
N#Cc1cccc(CS(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)[O-])c1	ZINC000037462069	392012971	/nfs/dbraw/zinc/01/29/71/392012971.db2.gz	VGOMKUJOTNJCHD-NWDGAFQWSA-N	-1	0	310.331	-0.092	10	30		DBEERM
C[C@H](O)[C@H](NS(=O)(=O)c1cccc(F)c1C#N)C(=O)[O-]	ZINC000070393931	677702437	/nfs/dbraw/zinc/70/24/37/677702437.db2.gz	MNGOLGQTNQBXEO-WKEGUHRASA-N	-1	0	302.283	-0.190	10	30		DBEERM
C#CCN(CC(=O)[O-])C(=O)NCC(C)(C)CS(C)(=O)=O	ZINC000723848100	955203468	/nfs/dbraw/zinc/20/34/68/955203468.db2.gz	IKFLRGSTCCKOBF-UHFFFAOYSA-N	-1	0	304.368	-0.213	10	30		DBEERM
C=CC[C@H](NS(=O)(=O)N1CCC[C@H]1C(=O)OCC)C(=O)[O-]	ZINC000159600490	527222882	/nfs/dbraw/zinc/22/28/82/527222882.db2.gz	KZQJOOJVDFOFOH-UWVGGRQHSA-N	-1	0	320.367	-0.122	10	30		DBEERM
CC#CC[C@@H](CO)NS(=O)(=O)c1cnn(CC(=O)[O-])c1	ZINC000717783027	977918237	/nfs/dbraw/zinc/91/82/37/977918237.db2.gz	HLYGCJLMOSKRAI-VIFPVBQESA-N	-1	0	301.324	-0.980	10	30		DBEERM
C#CCC[C@H](O)CNS(=O)(=O)c1cnn(CC(=O)[O-])c1	ZINC000717918775	977924625	/nfs/dbraw/zinc/92/46/25/977924625.db2.gz	DQKLRCZFTDALIK-VIFPVBQESA-N	-1	0	301.324	-0.980	10	30		DBEERM
C[C@@H](O)[C@@H](NS(=O)(=O)c1ccc(F)c(C#N)c1)C(=O)[O-]	ZINC000071238285	374588073	/nfs/dbraw/zinc/58/80/73/374588073.db2.gz	WTKVXATVBFWKBX-LHLIQPBNSA-N	-1	0	302.283	-0.190	10	30		DBEERM
C[C@@H](O)[C@@H](NS(=O)(=O)c1cccc(F)c1C#N)C(=O)[O-]	ZINC000070393934	677702974	/nfs/dbraw/zinc/70/29/74/677702974.db2.gz	MNGOLGQTNQBXEO-LHLIQPBNSA-N	-1	0	302.283	-0.190	10	30		DBEERM
C#CCN(CC(=O)[O-])C(=O)NCC1(S(=O)(=O)CC)CC1	ZINC000693532411	954766853	/nfs/dbraw/zinc/76/68/53/954766853.db2.gz	CBSCETSLIBRHOZ-UHFFFAOYSA-N	-1	0	302.352	-0.317	10	30		DBEERM
C#CCN(CC(=O)[O-])C(=O)NC[C@H]1CCCCS1(=O)=O	ZINC000694074832	954772379	/nfs/dbraw/zinc/77/23/79/954772379.db2.gz	KOJMDTJAOADUGG-SNVBAGLBSA-N	-1	0	302.352	-0.317	10	30		DBEERM
C#CCCCS(=O)(=O)N1CCS(=O)(=O)C[C@H]1CC(=O)[O-]	ZINC000710384214	977507273	/nfs/dbraw/zinc/50/72/73/977507273.db2.gz	YDUUKDLHRDDOPS-SNVBAGLBSA-N	-1	0	323.392	-0.697	10	30		DBEERM
CN1CCOC[C@H]1C(=O)[N-]S(=O)(=O)c1cccc(C#N)c1	ZINC000408191912	138209928	/nfs/dbraw/zinc/20/99/28/138209928.db2.gz	KVHOCBVMOGBVOA-LBPRGKRZSA-N	-1	0	309.347	-0.306	10	30		DBEERM
N#Cc1cc(S(=O)(=O)N2C[C@@H](O)C[C@@H]2C(=O)[O-])ccc1F	ZINC000071238258	374588060	/nfs/dbraw/zinc/58/80/60/374588060.db2.gz	XOGOMSXKMUWTNU-GZMMTYOYSA-N	-1	0	314.294	-0.094	10	30		DBEERM
N#Cc1cn(Cc2ccc(S(N)(=O)=O)cc2)c(=O)[n-]c1=O	ZINC000409442528	374908281	/nfs/dbraw/zinc/90/82/81/374908281.db2.gz	WMSYFUPWZGRALQ-UHFFFAOYSA-N	-1	0	306.303	-0.484	10	30		DBEERM
N#Cc1c(F)cccc1S(=O)(=O)N1CC(O)(C(=O)[O-])C1	ZINC000706482785	977342239	/nfs/dbraw/zinc/34/22/39/977342239.db2.gz	SWIJDNXNZINWJZ-UHFFFAOYSA-N	-1	0	300.267	-0.483	10	30		DBEERM
C#CCC[C@@H](O)CNS(=O)(=O)c1scnc1C(=O)[O-]	ZINC000717920762	977925857	/nfs/dbraw/zinc/92/58/57/977925857.db2.gz	QTHBDSSGIBSBCF-SSDOTTSWSA-N	-1	0	304.349	-0.106	10	30		DBEERM
N#Cc1cc(F)cc(S(=O)(=O)NC[C@@H](O)CC(=O)[O-])c1	ZINC000718534285	977973102	/nfs/dbraw/zinc/97/31/02/977973102.db2.gz	SUVAIMXTRJKDFR-VIFPVBQESA-N	-1	0	302.283	-0.189	10	30		DBEERM
CO[C@H]1C[C@H](C(=O)[O-])N(S(=O)(=O)c2ccc(C#N)nc2)C1	ZINC000159684332	294652546	/nfs/dbraw/zinc/65/25/46/294652546.db2.gz	IUOOZNOVYMXJOK-GXSJLCMTSA-N	-1	0	311.319	-0.184	10	30		DBEERM
CN1CCOC[C@@H]1C(=O)[N-]S(=O)(=O)c1cccc(C#N)c1	ZINC000408191911	536429120	/nfs/dbraw/zinc/42/91/20/536429120.db2.gz	KVHOCBVMOGBVOA-GFCCVEGCSA-N	-1	0	309.347	-0.306	10	30		DBEERM
C=CC[C@@H](NS(=O)(=O)c1cc(C(N)=O)n(C)c1)C(=O)[O-]	ZINC000159603333	527112816	/nfs/dbraw/zinc/11/28/16/527112816.db2.gz	ZQUIHERNIGEWFL-MRVPVSSYSA-N	-1	0	301.324	-0.568	10	30		DBEERM
C#CCC[C@H](O)CNS(=O)(=O)N1CCC(C(=O)[O-])CC1	ZINC000717920410	977925621	/nfs/dbraw/zinc/92/56/21/977925621.db2.gz	ONIHWRNRTBVITI-NSHDSACASA-N	-1	0	304.368	-0.608	10	30		DBEERM