smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc2c(c1)c(/C=C1/c3cc(S(=O)(=O)NCC(N)=O)ccc3NC1=O)cn2C	ZINC000013538952	562992579	/nfs/dbraw/zinc/99/25/79/562992579.db2.gz	BRYYLFIPPRHCLJ-IDUWFGFVSA-N	0	0	440.481	1.443	1	10		IDCFRN
CC[C@]1(O)CC(=O)c2c(O)c3c(c(O)c2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000014585143	563014499	/nfs/dbraw/zinc/01/44/99/563014499.db2.gz	FCUPTGDGQULLKX-ZHRRBRCNSA-N	0	0	426.377	1.563	1	10	in-vivo	IDCFRN
CC[C@]1(O)CC(=O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000014585147	563014613	/nfs/dbraw/zinc/01/46/13/563014613.db2.gz	FCUPTGDGQULLKX-AOMKIAJQSA-N	0	0	426.377	1.563	1	10	in-vivo	IDCFRN
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@H](COC(=O)CCCC(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O	ZINC000038145276	563096269	/nfs/dbraw/zinc/09/62/69/563096269.db2.gz	CWRPAAUSEWHBQW-RDBSUJKOSA-N	0	0	437.453	1.867	1	10		IDCFRN
COC(=O)[C@H](CCCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O	ZINC000040954468	563114479	/nfs/dbraw/zinc/11/44/79/563114479.db2.gz	VQGMVQOOFBKXBX-HNNXBMFYSA-N	0	0	446.456	1.771	1	10		IDCFRN
O=C(/C=C/c1cccc(O)c1)N1CCN(CCCNC(=O)c2ccc(O)c(O)c2)CC1	ZINC000058582143	563145060	/nfs/dbraw/zinc/14/50/60/563145060.db2.gz	UUWDJBQXJFELJP-VMPITWQZSA-N	0	0	425.485	1.781	1	10		IDCFRN
C[NH+](C)CCNC(=O)c1cccc2c(N[C@@H](CCC(N)=O)C(=O)[O-])c3ccccc3[nH+]c12	ZINC000005848671	562945193	/nfs/dbraw/zinc/94/51/93/562945193.db2.gz	WZHAPCPAGDAPHU-SFHVURJKSA-N	0	0	437.500	1.810	1	10		IDCFRN
COc1ccc(-n2nnnc2CNC(=O)[C@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1	ZINC000009570418	562973354	/nfs/dbraw/zinc/97/33/54/562973354.db2.gz	OUZMHYAQWAQSDF-ZDUSSCGKSA-N	0	0	426.864	1.994	3	10		IDCFRN
CCOC(=O)C[P@](=O)(OCC)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-]	ZINC000040480224	563104015	/nfs/dbraw/zinc/10/40/15/563104015.db2.gz	BAJBRZZNLLYYCO-MKZHYBFASA-N	0	0	445.369	1.621	1	10		IDCFRN
CC[C@]1(O)C[C@@H](O)c2c(O)c3c(cc2[C@@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O	ZINC000005004095	560200355	/nfs/dbraw/zinc/20/03/55/560200355.db2.gz	RWCVSDKDFSVZNF-IPTDYSPRSA-N	0	0	428.393	1.414	3	10	in-vitro	IDCFRN
COc1ccc(N2CCN(C(=O)C3CCN(S(=O)(=O)c4c[nH]cn4)CC3)CC2)cc1	ZINC000008596366	562953812	/nfs/dbraw/zinc/95/38/12/562953812.db2.gz	QOJXZQVERIRMAB-UHFFFAOYSA-N	0	0	433.534	1.168	1	10		IDCFRN
COc1ccc(-n2nnnc2CNC(=O)[C@@H]2CC(=O)N(c3ccc(Cl)cc3)C2)cc1	ZINC000009570416	562973314	/nfs/dbraw/zinc/97/33/14/562973314.db2.gz	OUZMHYAQWAQSDF-CYBMUJFWSA-N	0	0	426.864	1.994	3	10		IDCFRN
O=C(/C=C/c1ccccc1)N1CCN(CCCNC(=O)c2cc(O)c(O)c(O)c2)CC1	ZINC000058591412	563145522	/nfs/dbraw/zinc/14/55/22/563145522.db2.gz	DNGDNTDZVWDBBB-BQYQJAHWSA-N	0	0	425.485	1.781	1	10		IDCFRN
CCC[C@@]1(O)C[C@H](O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000084619353	563174643	/nfs/dbraw/zinc/17/46/43/563174643.db2.gz	RBVRMUUHLBHOCG-RLAVILMUSA-N	0	0	442.420	1.804	1	10		IDCFRN
COc1ccccc1/C=C1/SC(=S)N([C@@H](C)C(=O)N[C@@H]2C=CS(=O)(=O)C2)C1=O	ZINC000015837109	563018177	/nfs/dbraw/zinc/01/81/77/563018177.db2.gz	BWAMXUZHCREIIZ-VBTYFWCOSA-N	0	0	438.552	1.712	3	10		IDCFRN
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](COC(=O)CCCC(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O	ZINC000027867962	563047568	/nfs/dbraw/zinc/04/75/68/563047568.db2.gz	CWRPAAUSEWHBQW-MJBXVCDLSA-N	0	0	437.453	1.867	1	10		IDCFRN
CCO[C@@H](C1=C[C@H]2C(c3ccc(O)cc3)=NN(c3ccccc3)[C@H]2N=C1)[C@H](O)[C@@H](O)CO	ZINC000040394889	563100628	/nfs/dbraw/zinc/10/06/28/563100628.db2.gz	USWVSJKVBDURMH-KHFRZORUSA-N	0	0	437.496	1.689	1	10		IDCFRN
CN(C)CCNC(=O)c1ccc(C(=O)NCCN(C)C)c2c1C(=O)c1ccccc1C2=O	ZINC000027201278	563040605	/nfs/dbraw/zinc/04/06/05/563040605.db2.gz	SXSXWPDVUAFAFH-UHFFFAOYSA-N	0	0	436.512	1.045	1	10		IDCFRN
CC[C@@]1(O)CC(=O)c2c(O)c3c(c(O)c2[C@@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000014585141	563014545	/nfs/dbraw/zinc/01/45/45/563014545.db2.gz	FCUPTGDGQULLKX-OPAMFIHVSA-N	0	0	426.377	1.563	1	10	in-vivo	IDCFRN
COc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3cccc4cnccc43)CC2)cc1	ZINC000028705112	563061996	/nfs/dbraw/zinc/06/19/96/563061996.db2.gz	WBNNUMXWNRPPLJ-UHFFFAOYSA-N	0	0	440.525	1.871	1	10		IDCFRN
CC[C@@]1(O)C[C@H](O)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O	ZINC000004175468	562942520	/nfs/dbraw/zinc/94/25/20/562942520.db2.gz	RWCVSDKDFSVZNF-KRYGIPSASA-N	0	0	428.393	1.414	3	10	in-vitro	IDCFRN
CCOC(=O)C[P@](=O)(OCC)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-]	ZINC000027178983	563040103	/nfs/dbraw/zinc/04/01/03/563040103.db2.gz	BAJBRZZNLLYYCO-QNOMZJLQSA-N	0	0	445.369	1.621	1	10		IDCFRN
Cc1cn([C@@H]2C[C@@H](N=[N+]=[N-])[C@@H](COC(=O)CCCC(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O	ZINC000027867947	563047570	/nfs/dbraw/zinc/04/75/70/563047570.db2.gz	CWRPAAUSEWHBQW-MCIONIFRSA-N	0	0	437.453	1.867	1	10		IDCFRN
CN(CCO)CCNc1ccc(NCCN(C)CCO)c2c1C(=O)c1ccccc1C2=O	ZINC000029486172	563081413	/nfs/dbraw/zinc/08/14/13/563081413.db2.gz	BIXABEKDSLDELA-UHFFFAOYSA-N	0	0	440.544	1.134	1	10		IDCFRN
Cc1cn([C@@H]2C[C@H](N=[N+]=[N-])[C@H](COC(=O)CCCC(=O)OC(C)(C)C)O2)c(=O)[nH]c1=O	ZINC000038145274	563096245	/nfs/dbraw/zinc/09/62/45/563096245.db2.gz	CWRPAAUSEWHBQW-IHRRRGAJSA-N	0	0	437.453	1.867	1	10		IDCFRN
CCO[C@@H](C1=C[C@@H]2C(c3ccc(O)cc3)=NN(c3ccccc3)[C@@H]2N=C1)[C@H](O)[C@@H](O)CO	ZINC000040394888	563100646	/nfs/dbraw/zinc/10/06/46/563100646.db2.gz	USWVSJKVBDURMH-JXNNMWDUSA-N	0	0	437.496	1.689	1	10		IDCFRN
COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(N4CCOCC4)cc3)NC(=O)NC1=O)C2	ZINC000058584031	563145362	/nfs/dbraw/zinc/14/53/62/563145362.db2.gz	BTJKVNPETLTKDC-QHCPKHFHSA-N	0	0	436.468	1.223	1	10		IDCFRN
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NCC(=O)NC)c1=O	ZINC000045255978	563127323	/nfs/dbraw/zinc/12/73/23/563127323.db2.gz	YSRMKROQLCRWQX-UHFFFAOYSA-N	0	0	426.477	1.447	1	10		IDCFRN
CC[C@]1(O)C[C@H](O)c2c(O)c3c(cc2[C@@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O	ZINC000005004092	560200367	/nfs/dbraw/zinc/20/03/67/560200367.db2.gz	RWCVSDKDFSVZNF-DGIMUSOZSA-N	0	0	428.393	1.414	3	10	in-vitro	IDCFRN
CC[C@@]1(O)CC(=O)c2c(O)c3c(c(O)c2[C@H]1C(=O)OC)C(=O)c1cccc(O)c1C3=O	ZINC000014585145	563014523	/nfs/dbraw/zinc/01/45/23/563014523.db2.gz	FCUPTGDGQULLKX-KSFYIVLOSA-N	0	0	426.377	1.563	1	10	in-vivo	IDCFRN
CCO[C@@H](C1=C[C@H]2C(c3ccc(O)cc3)=NN(c3ccccc3)[C@@H]2N=C1)[C@H](O)[C@@H](O)CO	ZINC000040394887	563100658	/nfs/dbraw/zinc/10/06/58/563100658.db2.gz	USWVSJKVBDURMH-VMYYHUPOSA-N	0	0	437.496	1.689	1	10		IDCFRN
CSCC[C@H](NC(=O)Cc1ccc(O)c(O)c1)C(=O)NCCc1ccc(O)c(O)c1	ZINC000082153581	563173496	/nfs/dbraw/zinc/17/34/96/563173496.db2.gz	FYGJSNSVJATIAP-HNNXBMFYSA-N	0	0	434.514	1.648	1	10		IDCFRN
COc1ccc(N2CCN(C(=O)CS(=O)(=O)c3cccc4nsnc43)CC2)cc1	ZINC000008600705	562955132	/nfs/dbraw/zinc/95/51/32/562955132.db2.gz	URVJKYXKAOFAFU-UHFFFAOYSA-N	0	0	432.527	1.822	1	10		IDCFRN
COc1ccc(N2CCN(S(=O)(=O)c3cc(Br)cnc3N)CC2)cc1	ZINC000015941998	563019597	/nfs/dbraw/zinc/01/95/97/563019597.db2.gz	OXDHCVGJJYOGNU-UHFFFAOYSA-N	0	0	427.324	1.946	3	10		IDCFRN
CCCOCCn1c2cc(-c3ccc(OC)nc3)ncc2nc(NCC(=O)N(C)C)c1=O	ZINC000045288461	563128547	/nfs/dbraw/zinc/12/85/47/563128547.db2.gz	WJYUPFHGGVCXJA-UHFFFAOYSA-N	0	0	440.504	1.789	1	10		IDCFRN
COc1ccc(O)c([C@@H]2[NH2+][C@@](C)(C(=O)[O-])[C@@H]3C(=O)N(c4ccccc4OC)C(=O)[C@H]23)c1	ZINC000036034432	524769565	/nfs/dbraw/zinc/76/95/65/524769565.db2.gz	GUCGBFPPJOURLV-VDNWNZSNSA-N	0	0	426.425	1.703	2	10		IDCFRN
CC[C@@]1(O)C[C@H](O)c2c(O)c3c(cc2[C@@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O	ZINC000005004093	562943707	/nfs/dbraw/zinc/94/37/07/562943707.db2.gz	RWCVSDKDFSVZNF-UZWKXWHHSA-N	0	0	428.393	1.414	1	10		IDCFRN
CC[C@@]1(O)C[C@@H](O)c2c(O)c3c(cc2[C@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O	ZINC000009214638	562968163	/nfs/dbraw/zinc/96/81/63/562968163.db2.gz	RWCVSDKDFSVZNF-XUTBRHNUSA-N	0	0	428.393	1.414	1	10		IDCFRN
COc1ccccc1/C=C1/SC(=S)N([C@@H](C)C(=O)N[C@H]2C=CS(=O)(=O)C2)C1=O	ZINC000015837103	563018139	/nfs/dbraw/zinc/01/81/39/563018139.db2.gz	BWAMXUZHCREIIZ-KQAANWFRSA-N	0	0	438.552	1.712	3	10		IDCFRN
COC(=O)[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1cccc(O)c1O	ZINC000033989642	563085245	/nfs/dbraw/zinc/08/52/45/563085245.db2.gz	WUFFIPOCPHUPOL-AWEZNQCLSA-N	0	0	432.429	1.381	1	10		IDCFRN
CCO[C@@H](C1=C[C@@H]2C(c3ccc(O)cc3)=NN(c3ccccc3)[C@H]2N=C1)[C@H](O)[C@@H](O)CO	ZINC000040394890	563100611	/nfs/dbraw/zinc/10/06/11/563100611.db2.gz	USWVSJKVBDURMH-MRQKEVAZSA-N	0	0	437.496	1.689	1	10		IDCFRN
CO[C@@H]1N([C@H]2C[C@@H](N=[N+]=[N-])[C@@H](CO)O2)C(=O)NC(=O)[C@@]1(C)I	ZINC000017211395	581097725	/nfs/dbraw/zinc/09/77/25/581097725.db2.gz	UAZORMJZFVHZFJ-NHJAHIAPSA-N	0	0	425.183	1.331	1	10		IDCFRN
CC[C@@]1(O)C[C@@H](O)c2c(O)c3c(cc2[C@@H]1C(=O)OC)C(=O)c1c(O)ccc(O)c1C3=O	ZINC000005004096	562943704	/nfs/dbraw/zinc/94/37/04/562943704.db2.gz	RWCVSDKDFSVZNF-LPCJOIQWSA-N	0	0	428.393	1.414	1	10		IDCFRN
Nc1ccc(N2CCN(C(=O)CNS(=O)(=O)c3cccc4cnccc43)CC2)cc1	ZINC000028705124	563062006	/nfs/dbraw/zinc/06/20/06/563062006.db2.gz	NHBLCODOCSOUMO-UHFFFAOYSA-N	0	0	425.514	1.444	1	10		IDCFRN
O=C(/C=C/c1cccc(O)c1)N1CCN(CCCNC(=O)c2cc(O)c(O)c(O)c2)CC1	ZINC000058592624	563145634	/nfs/dbraw/zinc/14/56/34/563145634.db2.gz	TVPZZEYTFQPFSH-AATRIKPKSA-N	0	0	441.484	1.487	1	10		IDCFRN
CN(C)c1ccc(/C=c2\[nH]c(=O)/c(=C/c3ccc(SCC[NH+](C)C)s3)[n-]c2=O)cc1	ZINC000026576872	563033810	/nfs/dbraw/zinc/03/38/10/563033810.db2.gz	YKNWTTHWRGEQLE-SXQSXHJWSA-N	0	0	442.610	1.502	1	10		IDCFRN
CCCOCCn1c2cc(-c3ccc(OC)nc3)cnc2nc(NCC(=O)N(C)C)c1=O	ZINC000045253910	563126913	/nfs/dbraw/zinc/12/69/13/563126913.db2.gz	CDCHHDWOKONUET-UHFFFAOYSA-N	0	0	440.504	1.789	1	10		IDCFRN