smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@](C)(C(=O)O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CCC[C@@]4(C)[C@@H]3CC2)[C@@H]1O	ZINC000096023887	129954032	/nfs/dbraw/zinc/95/40/32/129954032.db2.gz	RSQGPCRWQCUQBR-HLTNFVLASA-N	0	0	480.598	1.269	10	30	biogenic	JDEERN
C=C(C)C(=O)OCCOCCOC(=O)[C@@H]1CC=CC[C@H]1C(=O)OCCOCCOC(=O)C(=C)C	ZINC000033604952	518587395	/nfs/dbraw/zinc/58/73/95/518587395.db2.gz	LVQHBPVYGHLPAK-WOJBJXKFSA-N	0	0	482.526	1.927	10	30		JDEERN
C=CCOC(=O)C1=C(C)OC(=O)[C@]12c1ccccc1N(CC(=O)OCC)C(N)=C2C(=O)OC	ZINC000020167688	518974186	/nfs/dbraw/zinc/97/41/86/518974186.db2.gz	GEHRYYXFWREYLX-HSZRJFAPSA-N	0	0	456.451	1.211	10	30		JDEERN
C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)[C@H](C)c2cccc(C(=O)c3ccccc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000035644818	518975557	/nfs/dbraw/zinc/97/55/57/518975557.db2.gz	OZBPANSTJDBACD-OAFQRRSRSA-N	0	0	470.474	1.101	10	30	in-vitro	JDEERN
C=CCOC(=O)[C@H]1O[C@@H](OC(=O)C(C)(C)CCCOc2cc(C)ccc2C)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000022059919	518977792	/nfs/dbraw/zinc/97/77/92/518977792.db2.gz	SQWCELLFUXRDOB-PTXJCGOLSA-N	0	0	466.527	1.569	10	30	in-vitro	JDEERN
C=CCn1c2nn(CC(=O)NC3CCCCC3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O	ZINC000035481486	519272452	/nfs/dbraw/zinc/27/24/52/519272452.db2.gz	XSHMWELJDZLRSO-UHFFFAOYSA-N	0	0	466.542	1.584	10	30		JDEERN
CCCCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@@]12C(=O)OC1=C2C(=O)CCC1	ZINC000020583294	520702723	/nfs/dbraw/zinc/70/27/23/520702723.db2.gz	RHWOEMCUNMZJSX-DEOSSOPVSA-N	0	0	454.479	1.995	10	30		JDEERN
COc1ccc(OC[C@H](O)Cn2c(N=NCc3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000048523172	524973229	/nfs/dbraw/zinc/97/32/29/524973229.db2.gz	PYFCSWYUEDBLJX-BHVZIVLHSA-N	0	0	480.481	1.023	10	30		JDEERN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)cc1OC	ZINC000102691401	536561705	/nfs/dbraw/zinc/56/17/05/536561705.db2.gz	GGJDVPMZSQEAGU-AGGMBTAESA-N	0	0	453.495	1.853	10	30		JDEERN
C=CCN1c2ccccc2[C@]2(C(=O)OC(CC(=O)OCC)=C2C(=O)OCC)C(C(=O)OCC)=C1N	ZINC000020167537	555678029	/nfs/dbraw/zinc/67/80/29/555678029.db2.gz	REWCEWDEGLEYNE-RUZDIDTESA-N	0	0	484.505	1.991	10	30		JDEERN
CC(=O)N[C@@H]1[C@@H](OS(C)(=O)=O)[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@@H]1OCc1ccccc1	ZINC000032107044	556418533	/nfs/dbraw/zinc/41/85/33/556418533.db2.gz	LPVHBCBYCLTQLX-GNWGRXFHSA-N	0	0	477.535	1.892	10	30		JDEERN
COc1ccc(CCN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032503632	556437706	/nfs/dbraw/zinc/43/77/06/556437706.db2.gz	YPUPDOJYGDXTOI-JLBSRVSVSA-N	0	0	483.612	1.859	10	30		JDEERN
CC(=O)OCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000065734039	569676452	/nfs/dbraw/zinc/67/64/52/569676452.db2.gz	JRWHYZMBJNXZOF-VRCYOTQUSA-N	0	0	450.503	1.437	10	30	in-vitro	JDEERN
C#C[C@@]1(O[C@@H]2O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	ZINC000077292085	569705594	/nfs/dbraw/zinc/70/55/94/569705594.db2.gz	VTSMRTHVUHLPNJ-LXTZKRCUSA-N	0	0	486.561	1.618	10	30	in-vitro	JDEERN
C#CCN([C@@H]1CCc2ccccc21)[C@@H]1O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000077312828	569706021	/nfs/dbraw/zinc/70/60/21/569706021.db2.gz	CCWDKVIEVCQLFZ-ZIKOEFHUSA-N	0	0	487.505	1.302	10	30	in-vitro	JDEERN
COC(=O)C(=Nc1ccc(OC)cc1)C(C(=O)C(=O)N1CCOCC1)C(=O)c1ccccc1	ZINC000103556237	569836190	/nfs/dbraw/zinc/83/61/90/569836190.db2.gz	UKPWVCTYSPSLAS-VXPUYCOJSA-N	0	0	452.463	1.845	10	30		JDEERN
CC[C@@H](C)n1cc(NC(=O)c2cc(NC(=O)CCOS(C)(=O)=O)cn2C)cc1C(N)=O	ZINC000095934735	129941294	/nfs/dbraw/zinc/94/12/94/129941294.db2.gz	RDWONCRCAZUEOZ-GFCCVEGCSA-N	0	0	453.521	1.454	10	30		JDEERN
C=CCOC(=O)C1=C(C)OC(=O)[C@@]12c1ccccc1N(CC(=O)OCC)C(N)=C2C(=O)OC	ZINC000020167690	518973978	/nfs/dbraw/zinc/97/39/78/518973978.db2.gz	GEHRYYXFWREYLX-QHCPKHFHSA-N	0	0	456.451	1.211	10	30		JDEERN
C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)[C@@H](C)c2cccc(C(=O)c3ccccc3)c2)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000044963763	518974865	/nfs/dbraw/zinc/97/48/65/518974865.db2.gz	OZBPANSTJDBACD-HNAQEZGSSA-N	0	0	470.474	1.101	10	30	in-vitro	JDEERN
C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)C(C)(C)CCCOc2cc(C)ccc2C)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000022059911	518975681	/nfs/dbraw/zinc/97/56/81/518975681.db2.gz	SQWCELLFUXRDOB-QWPXSNKBSA-N	0	0	466.527	1.569	10	30	in-vitro	JDEERN
C=CCO[C@@H]1C[C@H]2C(=O)N3CC[C@H](NS(=O)(=O)c4cccc(C(F)(F)F)c4)C[C@H]3C(=O)N2C1	ZINC000015709330	518997802	/nfs/dbraw/zinc/99/78/02/518997802.db2.gz	SCMVLWHTMVAHQB-MVJTYMMSSA-N	0	0	487.500	1.529	10	30	biogenic	JDEERN
C=CCn1c2nn(CC(=O)NCc3ccco3)c(=O)n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O	ZINC000045943479	519272663	/nfs/dbraw/zinc/27/26/63/519272663.db2.gz	HJCZAOMNEDZFFI-HNNXBMFYSA-N	0	0	478.509	1.435	10	30		JDEERN
CC(C)OC[C@@H](O)Cn1c(NN=Cc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	ZINC000033695382	519772576	/nfs/dbraw/zinc/77/25/76/519772576.db2.gz	ZZMLVEHLUAXODC-BHHJDBKBSA-N	0	0	452.874	1.448	10	30		JDEERN
COc1ccc(CCN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032503634	523943142	/nfs/dbraw/zinc/94/31/42/523943142.db2.gz	YPUPDOJYGDXTOI-XWFMMPOZSA-N	0	0	483.612	1.859	10	30		JDEERN
O=C(NCCN1CCOCC1)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3cccc4ccccc43)S[C@@H]21	ZINC000020504128	526318796	/nfs/dbraw/zinc/31/87/96/526318796.db2.gz	FZNDUAQRMCRXEC-WFMNFSIZSA-N	0	0	470.595	1.091	10	30		JDEERN
N#Cc1ccc(C(=O)N2CCN(C(=O)C3CCCCC3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1	ZINC000005413252	526592980	/nfs/dbraw/zinc/59/29/80/526592980.db2.gz	CPMIZZLHLZZECW-LEWJYISDSA-N	0	0	465.554	1.186	10	30	biogenic	JDEERN
NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)c1cccc(S(=O)(=O)N2CCCCC2)c1	ZINC000009440225	555210307	/nfs/dbraw/zinc/21/03/07/555210307.db2.gz	DXWOISVHUCYOQO-UHFFFAOYSA-N	0	0	480.550	1.595	10	30		JDEERN
Cc1ccc(S(=O)(=O)O[C@H](CNC(=O)c2ccccc2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1	ZINC000032107085	556418421	/nfs/dbraw/zinc/41/84/21/556418421.db2.gz	SWBPQSVMHVYIPY-AIYVTKCESA-N	0	0	477.535	1.736	10	30		JDEERN
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(OC(=O)CN)c(OC)c2)ccc1OC(=O)CN	ZINC000034082787	563112081	/nfs/dbraw/zinc/11/20/81/563112081.db2.gz	PQKWQYCQFFFWCA-FCXRPNKRSA-N	0	0	482.489	1.687	10	30		JDEERN
COc1ccc(OC[C@@H](O)Cn2c(N=NCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000033634209	569629293	/nfs/dbraw/zinc/62/92/93/569629293.db2.gz	NQQHOVNJYNOQKB-OGQLAUOESA-N	0	0	464.482	1.318	10	30		JDEERN
CC(=O)OC[C@H]1O[C@@H](O[C@H](C#N)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077312669	569705966	/nfs/dbraw/zinc/70/59/66/569705966.db2.gz	QTSUMWNLKZZILY-WHVWYTALSA-N	0	0	463.439	1.351	10	30	in-vitro	JDEERN
C=C1CC[C@@H]2[C@](C)(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CCC[C@@]2(C)[C@@H]1CCC1=CCOC1=O	ZINC000096023601	569731893	/nfs/dbraw/zinc/73/18/93/569731893.db2.gz	WWMGXPVENJOYMP-JXXQLXEWSA-N	0	0	494.581	1.372	10	30	biogenic	JDEERN
COc1ccc(OC[C@@H](O)Cn2c(N=NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000097551023	569745304	/nfs/dbraw/zinc/74/53/04/569745304.db2.gz	SMENKUBFMQGWFI-GWGZVGKXSA-N	0	0	478.509	1.328	10	30		JDEERN
COc1ccc(OC[C@H](O)Cn2c(N=NC(C)c3ccc(O)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000048523988	569846126	/nfs/dbraw/zinc/84/61/26/569846126.db2.gz	WZVXFSJLJAZLTI-HDFIIFABSA-N	0	0	494.508	1.414	10	30		JDEERN
COc1ccc(OC[C@@H](O)Cn2c(N=NC(C)c3ccc(O)cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000048523987	569846163	/nfs/dbraw/zinc/84/61/63/569846163.db2.gz	WZVXFSJLJAZLTI-MAFAOTQISA-N	0	0	494.508	1.414	10	30		JDEERN
C=C1C(=O)[C@]23C[C@H]1C[C@H](OC(C)=O)[C@H]2[C@@]1(C)[C@H](C(=O)[C@@H]3OC(C)=O)C(C)(C)[C@@H](O)C[C@@H]1OC(C)=O	ZINC000005853927	194408046	/nfs/dbraw/zinc/40/80/46/194408046.db2.gz	WQVYSFSBBFDGRG-FYHXSELJSA-N	0	0	490.549	1.929	10	30	biogenic,in-vitro	JDEERN
C=C(C)C(=O)OCCOCCOC(=O)[C@H]1CC=CC[C@@H]1C(=O)OCCOCCOC(=O)C(=C)C	ZINC000033604951	518587570	/nfs/dbraw/zinc/58/75/70/518587570.db2.gz	LVQHBPVYGHLPAK-PMACEKPBSA-N	0	0	482.526	1.927	10	30		JDEERN
C=CCN1c2ccccc2[C@@]2(C(=O)OC(CC(=O)OCC)=C2C(=O)OCC)C(C(=O)OC)=C1N	ZINC000020167523	518877380	/nfs/dbraw/zinc/87/73/80/518877380.db2.gz	DGIGJTGZLYBYKE-DEOSSOPVSA-N	0	0	470.478	1.601	10	30		JDEERN
C=CCn1c2nn(CC(=O)NC3CCCC3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O	ZINC000035481491	519272376	/nfs/dbraw/zinc/27/23/76/519272376.db2.gz	WCINJNNSCPDWLF-UHFFFAOYSA-N	0	0	452.515	1.194	10	30		JDEERN
C=CCn1c2nn(CC(=O)NC3CCCC3)c(=O)n2c2cc(C(=O)N[C@H](C)CC)ccc2c1=O	ZINC000035481499	519272677	/nfs/dbraw/zinc/27/26/77/519272677.db2.gz	JCAROIAIEGXSRV-OAHLLOKOSA-N	0	0	466.542	1.584	10	30		JDEERN
CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c1	ZINC000009493927	521999558	/nfs/dbraw/zinc/99/95/58/521999558.db2.gz	BNHIGPBQLIJQMN-GIJQJNRQSA-N	0	0	451.486	1.894	10	30		JDEERN
O=C(/C=N/OCC(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1)Nc1ccc([N+](=O)[O-])cc1	ZINC000009539408	527660247	/nfs/dbraw/zinc/66/02/47/527660247.db2.gz	WTVXQRLHVRDSBU-FYJGNVAPSA-N	0	0	491.482	1.195	10	30		JDEERN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)cc1OC	ZINC000102691404	536561270	/nfs/dbraw/zinc/56/12/70/536561270.db2.gz	GGJDVPMZSQEAGU-SADKCHQCSA-N	0	0	453.495	1.853	10	30		JDEERN
CCOC(=O)CN1c2ccccc2[C@@]2(C(=O)OC3=C2C(=O)CC(C)(C)C3)C(C(=O)OC)=C1N	ZINC000020167695	555678097	/nfs/dbraw/zinc/67/80/97/555678097.db2.gz	PPOFWGQJSHMYNA-DEOSSOPVSA-N	0	0	454.479	1.851	10	30		JDEERN
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000026189250	563024184	/nfs/dbraw/zinc/02/41/84/563024184.db2.gz	UFBXNEAKEMBKBR-MASFLUIBSA-N	0	0	454.466	1.139	10	30		JDEERN
COc1ccc(OC[C@H](O)Cn2c(N=NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000097551025	569745416	/nfs/dbraw/zinc/74/54/16/569745416.db2.gz	SMENKUBFMQGWFI-DPKCJYKSSA-N	0	0	478.509	1.328	10	30		JDEERN
CCCCCCCCC(=O)Nc1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	ZINC000100057558	569752097	/nfs/dbraw/zinc/75/20/97/569752097.db2.gz	IFRHPXCKLWBWBY-OKKOYFSCSA-N	0	0	452.548	1.698	10	30		JDEERN
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1	ZINC000048547000	569846427	/nfs/dbraw/zinc/84/64/27/569846427.db2.gz	NOBJEVPZRDRSTC-SOJYOXCPSA-N	0	0	463.508	1.615	10	30		JDEERN
C[C@@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COS(C)(=O)=O	ZINC000242400299	570053748	/nfs/dbraw/zinc/05/37/48/570053748.db2.gz	ATNWRUJPJUBMHC-NOKYGILUSA-N	0	0	470.559	1.880	10	30		JDEERN
COc1ccc(-n2c(=O)/c(=C\c3cccs3)s/c2=C(/C#N)C(=O)N2CCN(C)CC2)cc1	ZINC000009661867	194857076	/nfs/dbraw/zinc/85/70/76/194857076.db2.gz	CNRZNTIEGRHJGU-PLZCPHGYSA-N	0	0	466.588	1.246	10	30		JDEERN
COCCOCCOCCOCCOCCOCCOS(=O)(=O)c1ccc(C)cc1	ZINC000079016645	524012352	/nfs/dbraw/zinc/01/23/52/524012352.db2.gz	IULJXDNZSJIPDE-UHFFFAOYSA-N	0	0	450.550	1.430	10	30		JDEERN
NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)C=Cc2ccc(Br)cc2)cc1	ZINC000033401081	527124457	/nfs/dbraw/zinc/12/44/57/527124457.db2.gz	LBFYVNZNEYCIJP-KMKOMSMNSA-N	0	0	482.385	1.938	10	30		JDEERN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccnc2)cc1OC	ZINC000102502641	536562133	/nfs/dbraw/zinc/56/21/33/536562133.db2.gz	PMYAJHNPUCJBJP-SADKCHQCSA-N	0	0	453.495	1.853	10	30		JDEERN
CN(C)c1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@@H](c2ccc(N(C)C)cc2)C=3C#N)cc1	ZINC000020215659	555711798	/nfs/dbraw/zinc/71/17/98/555711798.db2.gz	VSVDAGZWZJZQEI-OABJIQBASA-N	0	0	468.517	1.781	10	30		JDEERN
CN(C)c1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@H](c2ccc(N(C)C)cc2)C=3C#N)cc1	ZINC000020215661	555711806	/nfs/dbraw/zinc/71/18/06/555711806.db2.gz	VSVDAGZWZJZQEI-NNVROAHOSA-N	0	0	468.517	1.781	10	30		JDEERN
CC(=O)N[C@@H]1[C@@H](OS(C)(=O)=O)[C@@H]2O[C@H](c3ccccc3)OC[C@H]2O[C@@H]1OCc1ccccc1	ZINC000032107042	556418466	/nfs/dbraw/zinc/41/84/66/556418466.db2.gz	LPVHBCBYCLTQLX-RCQJKQRMSA-N	0	0	477.535	1.892	10	30		JDEERN
Cc1ccc(S(=O)(=O)O[C@@H](CNC(=O)c2ccccc2)[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1	ZINC000032107082	556418528	/nfs/dbraw/zinc/41/85/28/556418528.db2.gz	SWBPQSVMHVYIPY-UDGWLPKNSA-N	0	0	477.535	1.736	10	30		JDEERN
CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)ON1C(=O)CCC1=O	ZINC000071788033	569698303	/nfs/dbraw/zinc/69/83/03/569698303.db2.gz	UEXUHNFAAVSFKB-SJORKVTESA-N	0	0	459.499	1.721	10	30		JDEERN
Cc1ccc(S(=O)(=O)O[C@H]2[C@@H]3OC[C@@H](O3)[C@@H](OS(=O)(=O)c3ccc(C)cc3)[C@H]2O)cc1	ZINC000072399371	569703671	/nfs/dbraw/zinc/70/36/71/569703671.db2.gz	NJSSICCENMLTKO-LASHMREHSA-N	0	0	470.521	1.267	10	30	in-vitro	JDEERN
CC(=O)OCC(=O)[C@@]1(O)[C@H](O)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	ZINC000077270519	569705257	/nfs/dbraw/zinc/70/52/57/569705257.db2.gz	UZUHISOSEAUKRX-QZUYBKCWSA-N	0	0	452.931	1.461	10	30	in-vitro	JDEERN
C=C(C)C(=O)OCCOCCOC(=O)[C@@H]1CC=CC[C@@H]1C(=O)OCCOCCOC(=O)C(=C)C	ZINC000033604950	518586250	/nfs/dbraw/zinc/58/62/50/518586250.db2.gz	LVQHBPVYGHLPAK-BGYRXZFFSA-N	0	0	482.526	1.927	10	30		JDEERN
C=CCOC(=O)C1=C(C)OC(=O)[C@@]12c1ccccc1N(CC(=O)OC)C(N)=C2C(=O)OCC	ZINC000020609256	518973111	/nfs/dbraw/zinc/97/31/11/518973111.db2.gz	KMRJYEOCZOTWIH-QHCPKHFHSA-N	0	0	456.451	1.211	10	30		JDEERN
C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)C(C)(C)CCCOc2cc(C)ccc2C)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000065742748	518976145	/nfs/dbraw/zinc/97/61/45/518976145.db2.gz	SQWCELLFUXRDOB-UERWRGBPSA-N	0	0	466.527	1.569	10	30	in-vitro	JDEERN
C=CCn1c2nn(CC(=O)NCc3ccco3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O	ZINC000045943475	519271901	/nfs/dbraw/zinc/27/19/01/519271901.db2.gz	OAHJHHCTKIVKFO-UHFFFAOYSA-N	0	0	464.482	1.045	10	30		JDEERN
C=CCn1c2nn(CC(=O)NC3CCCC3)c(=O)n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O	ZINC000035481501	519272198	/nfs/dbraw/zinc/27/21/98/519272198.db2.gz	JCAROIAIEGXSRV-HNNXBMFYSA-N	0	0	466.542	1.584	10	30		JDEERN
C=CCn1c2nn(CC(=O)NCc3ccco3)c(=O)n2c2cc(C(=O)N[C@H](C)CC)ccc2c1=O	ZINC000045943477	519272683	/nfs/dbraw/zinc/27/26/83/519272683.db2.gz	HJCZAOMNEDZFFI-OAHLLOKOSA-N	0	0	478.509	1.435	10	30		JDEERN
CC(=O)OCC(=O)[C@@]12N=C(C)O[C@@H]1C[C@H]1[C@@H]3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]12C	ZINC000022060526	519755157	/nfs/dbraw/zinc/75/51/57/519755157.db2.gz	UFQYEKPVHOQAHA-OEQIHUPOSA-N	0	0	457.523	1.534	10	30	in-vitro	JDEERN
CCN(C(=O)CO/N=C/c1ccc(OC)cc1OC)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O	ZINC000009506937	519916455	/nfs/dbraw/zinc/91/64/55/519916455.db2.gz	VZXGLUNPCXMDDW-LGJNPRDNSA-N	0	0	481.509	1.588	10	30		JDEERN
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@@H](O)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000022061283	520613154	/nfs/dbraw/zinc/61/31/54/520613154.db2.gz	WMJSKWRCHLTCCW-PXGYRYRDSA-N	0	0	450.503	1.390	10	30	in-vitro	JDEERN
CCc1ccc(-n2c(=O)/c(=C/c3ccc(N4CCCC4)c([N+](=O)[O-])c3)s/c2=C(/C#N)C(N)=O)cc1	ZINC000033481834	523865777	/nfs/dbraw/zinc/86/57/77/523865777.db2.gz	LQRUXPFOXPMMEV-XJVUNPDISA-N	0	0	489.557	1.958	10	30		JDEERN
COc1ccc(OC[C@@H](O)Cn2c(N=NCc3ccccc3O)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000048523170	524968045	/nfs/dbraw/zinc/96/80/45/524968045.db2.gz	PYFCSWYUEDBLJX-PGRIZOJTSA-N	0	0	480.481	1.023	10	30		JDEERN
N#CC1=c2oc(=O)/c(=C\c3ccc([N+](=O)[O-])cc3)n2-c2oc(N)nc2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020457393	526440144	/nfs/dbraw/zinc/44/01/44/526440144.db2.gz	ZIFNNYSDLIVEDF-JDZKTDJGSA-N	0	0	472.373	1.466	10	30		JDEERN
C=CCOC(=O)[C@H]1O[C@@H](OC(=O)C(C)(C)CCCOc2cc(C)ccc2C)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000065742749	569676566	/nfs/dbraw/zinc/67/65/66/569676566.db2.gz	SQWCELLFUXRDOB-HVAMYJMISA-N	0	0	466.527	1.569	10	30	in-vitro	JDEERN
C=CCOC(=O)[C@H](N)CCCNC(=N)NS(=O)(=O)c1c(C)c2c(c(C)c1C)OC(C)(C)C2	ZINC000071788302	569698353	/nfs/dbraw/zinc/69/83/53/569698353.db2.gz	RDIMZLDDSDOOBZ-QGZVFWFLSA-N	0	0	466.604	1.965	10	30		JDEERN
CC(=O)O[C@@H]1[C@@H](OS(=O)(=O)c2ccc(C)cc2)CO[C@]2(COC(C)(C)O2)[C@H]1OC(C)=O	ZINC000077291290	569705650	/nfs/dbraw/zinc/70/56/50/569705650.db2.gz	MJMXIHAIFBPIKU-DMUMMCEESA-N	0	0	458.485	1.442	10	30	in-vitro	JDEERN
C=C1CC[C@@H]2[C@](C)(CCC[C@]2(C)C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1CCC1=CCOC1=O	ZINC000100058771	569752147	/nfs/dbraw/zinc/75/21/47/569752147.db2.gz	WWMGXPVENJOYMP-LYIXBNPKSA-N	0	0	494.581	1.372	10	30		JDEERN
CO[C@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1	ZINC000048547002	569846358	/nfs/dbraw/zinc/84/63/58/569846358.db2.gz	NOBJEVPZRDRSTC-NBIPDHRESA-N	0	0	463.508	1.615	10	30		JDEERN
CCCCNNC(C(=O)OC)=C(C(=O)OC)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	ZINC000110150568	569860629	/nfs/dbraw/zinc/86/06/29/569860629.db2.gz	RECXDGZZJYEUBC-ODSPIHKRSA-N	0	0	479.471	1.420	10	30		JDEERN
C[C@@H]1C[C@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COS(C)(=O)=O	ZINC000242400298	570053777	/nfs/dbraw/zinc/05/37/77/570053777.db2.gz	ATNWRUJPJUBMHC-MLUAQNFOSA-N	0	0	470.559	1.880	10	30		JDEERN
O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccc(N3CCOCC3)cc2)cc1)N1CCOCC1	ZINC000003253419	194252406	/nfs/dbraw/zinc/25/24/06/194252406.db2.gz	BKHVHXZYQFWWFF-HAVVHWLPSA-N	0	0	489.623	1.865	10	30		JDEERN
C=C1C[S@@](=O)[C@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1	ZINC000012379059	518667514	/nfs/dbraw/zinc/66/75/14/518667514.db2.gz	HBKWKOGDTHDLLR-APTHADLLSA-N	0	0	499.501	1.057	10	30		JDEERN
C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)[C@H](C)c2cccc(C(=O)c3ccccc3)c2)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000044963765	518975624	/nfs/dbraw/zinc/97/56/24/518975624.db2.gz	OZBPANSTJDBACD-JZMRTAJQSA-N	0	0	470.474	1.101	10	30	in-vitro	JDEERN
C=CCn1c2nn(CC(=O)N[C@@H](C)CC)c(=O)n2c2cc(C(=O)NCC(C)C)ccc2c1=O	ZINC000035481513	519271640	/nfs/dbraw/zinc/27/16/40/519271640.db2.gz	FFJQDZXNKMLZEU-HNNXBMFYSA-N	0	0	454.531	1.297	10	30		JDEERN
C=CCn1c2nn(CC(=O)NC3CCCC3)c(=O)n2c2cc(C(=O)NCC(C)C)ccc2c1=O	ZINC000035481509	519272473	/nfs/dbraw/zinc/27/24/73/519272473.db2.gz	CSWWEIVCVAJWSQ-UHFFFAOYSA-N	0	0	466.542	1.442	10	30		JDEERN
CCOC(=O)CN1c2ccccc2[C@]2(C(=O)OC3=C2C(=O)CC(C)(C)C3)C(C(=O)OC)=C1N	ZINC000020167693	520780402	/nfs/dbraw/zinc/78/04/02/520780402.db2.gz	PPOFWGQJSHMYNA-XMMPIXPASA-N	0	0	454.479	1.851	10	30		JDEERN
CCOC(=O)CN[C@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1	ZINC000044029024	520792117	/nfs/dbraw/zinc/79/21/17/520792117.db2.gz	ZXIBCJHYVWYIKI-FPOVZHCZSA-N	0	0	473.574	1.100	10	30		JDEERN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc([N+](=O)[O-])cc2)cc1	ZINC000033335092	522134843	/nfs/dbraw/zinc/13/48/43/522134843.db2.gz	HVENDNPZOUKWAC-FMCGGJTJSA-N	0	0	462.470	1.892	10	30		JDEERN
C[N@H+](C/C=C/C#CC(C)(C)CO[C@H]1O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]1O)Cc1cccc2ccccc21	ZINC000044020931	522404086	/nfs/dbraw/zinc/40/40/86/522404086.db2.gz	XWKOYVRIRYSRSH-DSRSGAICSA-N	0	0	483.561	1.766	10	30	in-vitro	JDEERN
N#CC1=c2oc(=O)/c(=C\c3ccc([N+](=O)[O-])cc3)n2-c2oc(N)nc2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000020457391	526440508	/nfs/dbraw/zinc/44/05/08/526440508.db2.gz	ZIFNNYSDLIVEDF-NDCSFFLDSA-N	0	0	472.373	1.466	10	30		JDEERN
N#CC1=c2oc(=O)/c(=C\c3cccc([N+](=O)[O-])c3)n2-c2oc(N)nc2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000020457218	526440623	/nfs/dbraw/zinc/44/06/23/526440623.db2.gz	VGOURTKCLRJNLP-BDBSJLECSA-N	0	0	472.373	1.466	10	30		JDEERN
O=C1C2=CC(=NNc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])C=C1COCCOCCOCCOC2	ZINC000044069353	526958968	/nfs/dbraw/zinc/95/89/68/526958968.db2.gz	DZZXOSVFJHEYOX-UHFFFAOYSA-N	0	0	462.415	1.786	10	30		JDEERN
Cn1cc(/C=N/Nc2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2[N+](=O)[O-])c(=O)n(C)c1=O	ZINC000009885056	527145340	/nfs/dbraw/zinc/14/53/40/527145340.db2.gz	FHNXCXRPMAILJL-UFFVCSGVSA-N	0	0	492.901	1.892	10	30		JDEERN
COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccccc2C)cc1	ZINC000102426850	536613988	/nfs/dbraw/zinc/61/39/88/536613988.db2.gz	NLBSMPGUMUHSFY-HQCAQUIPSA-N	0	0	492.536	1.637	10	30		JDEERN
CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@H](OC(C)=O)[C@@]2(C)[C@]12CO2	ZINC000027641322	556301353	/nfs/dbraw/zinc/30/13/53/556301353.db2.gz	BXFOFFBJRFZBQZ-CNLOIQPPSA-N	0	0	466.527	1.693	10	30	in-vitro	JDEERN
COc1ccc(CCN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032503638	556437796	/nfs/dbraw/zinc/43/77/96/556437796.db2.gz	YPUPDOJYGDXTOI-LHUFXSHWSA-N	0	0	483.612	1.859	10	30		JDEERN
C=C(C)C(=O)O[C@H]1C[C@@](C)(OC(C)=O)C(=O)CC[C@@]2(C)O[C@@H]2[C@H]2OC(=O)C(COC(C)=O)=C21	ZINC000004098111	560195297	/nfs/dbraw/zinc/19/52/97/560195297.db2.gz	DDRDDFBLSIAXPP-WMFJGPPASA-N	0	0	464.467	1.492	10	30	in-vitro	JDEERN
C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COS(C)(=O)=O	ZINC000242400297	570053751	/nfs/dbraw/zinc/05/37/51/570053751.db2.gz	ATNWRUJPJUBMHC-BADSQMIOSA-N	0	0	470.559	1.880	10	30		JDEERN
C=CCN1CCN(C(=O)C2CCN(c3nc(NC(C)=O)c(C(=O)N4CCCC4)s3)CC2)CC1	ZINC000033298285	518859572	/nfs/dbraw/zinc/85/95/72/518859572.db2.gz	KWPRYVJULJQPOK-UHFFFAOYSA-N	0	0	474.631	1.884	10	30		JDEERN
C=CCN1c2ccccc2[C@@]2(C(=O)OC(CC(=O)OC)=C2C(=O)OC)C(C(=O)OCC)=C1N	ZINC000020609272	518877663	/nfs/dbraw/zinc/87/76/63/518877663.db2.gz	VVTKJGDSYCCRFT-QHCPKHFHSA-N	0	0	456.451	1.211	10	30		JDEERN
C=CCN1c2ccccc2[C@]2(C(=O)OC(CC(=O)OC)=C2C(=O)OC)C(C(=O)OCC)=C1N	ZINC000020609273	518878829	/nfs/dbraw/zinc/87/88/29/518878829.db2.gz	VVTKJGDSYCCRFT-HSZRJFAPSA-N	0	0	456.451	1.211	10	30		JDEERN
C=CCn1c2nn(CC(=O)NCc3ccco3)c(=O)n2c2cc(C(=O)NCC(C)C)ccc2c1=O	ZINC000045943486	519272009	/nfs/dbraw/zinc/27/20/09/519272009.db2.gz	OPJSYULHISWGMT-UHFFFAOYSA-N	0	0	478.509	1.292	10	30		JDEERN
C=CCn1c2nn(CC(=O)NCc3ccc(C)cc3)c(=O)n2c2cc(C(=O)NC(C)C)ccc2c1=O	ZINC000035481493	519272581	/nfs/dbraw/zinc/27/25/81/519272581.db2.gz	HUXGVSYLPQLNMF-UHFFFAOYSA-N	0	0	488.548	1.760	10	30		JDEERN
CCOC(=O)CN[C@H](C(=O)N1CC[C@@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1	ZINC000043773452	520792627	/nfs/dbraw/zinc/79/26/27/520792627.db2.gz	ZXIBCJHYVWYIKI-CTNGQTDRSA-N	0	0	473.574	1.100	10	30		JDEERN
CN(C)c1ccc(-c2nnnn2[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)Nc2cccc(C#N)c2)cc1	ZINC000004147557	522129074	/nfs/dbraw/zinc/12/90/74/522129074.db2.gz	KDRQYKKPNYLJRW-UWHLTILDSA-N	0	0	460.498	1.807	10	30	biogenic	JDEERN
CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C	ZINC000003939175	524081294	/nfs/dbraw/zinc/08/12/94/524081294.db2.gz	GTXSRFUZSLTDFX-HRCADAONSA-N	0	0	499.678	1.155	10	30	investigational	JDEERN
N#CC1=c2oc(=O)/c(=C\c3cccc([N+](=O)[O-])c3)n2-c2oc(N)nc2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000020457219	526440733	/nfs/dbraw/zinc/44/07/33/526440733.db2.gz	VGOURTKCLRJNLP-QLGNDSFESA-N	0	0	472.373	1.466	10	30		JDEERN
C=CCN1c2ccccc2[C@]2(C(=O)OC(CC(=O)OCC)=C2C(=O)OCC)C(C(=O)OC)=C1N	ZINC000020167521	555678085	/nfs/dbraw/zinc/67/80/85/555678085.db2.gz	DGIGJTGZLYBYKE-XMMPIXPASA-N	0	0	470.478	1.601	10	30		JDEERN
COC(=O)c1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@@H](c2ccc(C(=O)OC)cc2)C=3C#N)cc1	ZINC000020220782	555717448	/nfs/dbraw/zinc/71/74/48/555717448.db2.gz	WNEJZIXFWFTPQO-MVDPLZLPSA-N	0	0	498.451	1.222	10	30		JDEERN
COC(=O)c1ccc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@H](c2ccc(C(=O)OC)cc2)C=3C#N)cc1	ZINC000020220784	555717456	/nfs/dbraw/zinc/71/74/56/555717456.db2.gz	WNEJZIXFWFTPQO-WAGPWIPHSA-N	0	0	498.451	1.222	10	30		JDEERN
CC(=O)OC[C@H]1O[C@@H](O[C@@H](C#N)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077312666	569706020	/nfs/dbraw/zinc/70/60/20/569706020.db2.gz	QTSUMWNLKZZILY-SPZHGEQOSA-N	0	0	463.439	1.351	10	30	in-vitro	JDEERN
CO[C@@H]1O[C@H](COS(C)(=O)=O)[C@@H]2OC(c3ccccc3)=N[C@@H]2[C@H]1NC(=O)c1ccccc1	ZINC000048546867	569846387	/nfs/dbraw/zinc/84/63/87/569846387.db2.gz	XGBGKRPCVOFJEC-FHRFECMSSA-N	0	0	460.508	1.347	10	30		JDEERN
CCCCNNC(C(=O)OC)=C(C(=O)OC)C(=O)C(=O)Nc1nc2ccc([N+](=O)[O-])cc2s1	ZINC000110150571	569860693	/nfs/dbraw/zinc/86/06/93/569860693.db2.gz	RECXDGZZJYEUBC-DZOGZAPRSA-N	0	0	479.471	1.420	10	30		JDEERN
C/C(=N/OCC(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1)c1ccc2c(c1)OCO2	ZINC000059485796	195406359	/nfs/dbraw/zinc/40/63/59/195406359.db2.gz	KGGZCGQZMNSWDQ-UCQKPKSFSA-N	0	0	477.495	1.588	10	30		JDEERN
C=C1C[S@](=O)[C@H]2[C@@H](NC(=O)COc3ccccc3)C(=O)N2[C@@H]1C(=O)OCc1ccc([N+](=O)[O-])cc1	ZINC000012379058	518667384	/nfs/dbraw/zinc/66/73/84/518667384.db2.gz	HBKWKOGDTHDLLR-OXZHPVSHSA-N	0	0	499.501	1.057	10	30		JDEERN
C=CCN1c2ccccc2[C@@]2(C(=O)OC(CC(=O)OCC)=C2C(=O)OCC)C(C(=O)OCC)=C1N	ZINC000020167539	518877764	/nfs/dbraw/zinc/87/77/64/518877764.db2.gz	REWCEWDEGLEYNE-VWLOTQADSA-N	0	0	484.505	1.991	10	30		JDEERN
C=CCOC(=O)C1=C(C)OC(=O)[C@]12c1ccccc1N(CC(=O)OC)C(N)=C2C(=O)OCC	ZINC000020609257	518973778	/nfs/dbraw/zinc/97/37/78/518973778.db2.gz	KMRJYEOCZOTWIH-HSZRJFAPSA-N	0	0	456.451	1.211	10	30		JDEERN
C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)[C@@H](C)c2cccc(C(=O)c3ccccc3)c2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000035644815	518975845	/nfs/dbraw/zinc/97/58/45/518975845.db2.gz	OZBPANSTJDBACD-XKCGGXNWSA-N	0	0	470.474	1.101	10	30	in-vitro	JDEERN
C=CCn1c2nn(CC(=O)N[C@H](C)CC)c(=O)n2c2cc(C(=O)NCC(C)C)ccc2c1=O	ZINC000035481511	519271727	/nfs/dbraw/zinc/27/17/27/519271727.db2.gz	FFJQDZXNKMLZEU-OAHLLOKOSA-N	0	0	454.531	1.297	10	30		JDEERN
CC(C)OC[C@H](O)Cn1c(NN=Cc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	ZINC000033695381	519774313	/nfs/dbraw/zinc/77/43/13/519774313.db2.gz	ZZMLVEHLUAXODC-CGJNPVQHSA-N	0	0	452.874	1.448	10	30		JDEERN
CCCCOC(=O)C1=C(N)N(CC(=O)OC)c2ccccc2[C@]12C(=O)OC1=C2C(=O)CCC1	ZINC000020583298	520702166	/nfs/dbraw/zinc/70/21/66/520702166.db2.gz	RHWOEMCUNMZJSX-XMMPIXPASA-N	0	0	454.479	1.995	10	30		JDEERN
CCOC(=O)CN[C@@H](C(=O)N1CC[C@@H]1C(=O)NCc1ccc(/C(N)=N/O)cc1)C1CCCCC1	ZINC000043773453	520792346	/nfs/dbraw/zinc/79/23/46/520792346.db2.gz	ZXIBCJHYVWYIKI-TZIWHRDSSA-N	0	0	473.574	1.100	10	30		JDEERN
COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccnc2)cc1OC	ZINC000102502635	536561057	/nfs/dbraw/zinc/56/10/57/536561057.db2.gz	PMYAJHNPUCJBJP-AGGMBTAESA-N	0	0	453.495	1.853	10	30		JDEERN
COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccccc2C)cc1	ZINC000102426847	536614508	/nfs/dbraw/zinc/61/45/08/536614508.db2.gz	NLBSMPGUMUHSFY-GYDXAHSVSA-N	0	0	492.536	1.637	10	30		JDEERN
COc1cc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@@H](c2ccc(O)c(OC)c2)C=3C#N)ccc1O	ZINC000020228525	555719015	/nfs/dbraw/zinc/71/90/15/555719015.db2.gz	FKDPBIAMCKAEFY-FZVHGAAGSA-N	0	0	474.429	1.078	10	30		JDEERN
COc1cc(/C=c2\c(=O)oc3n2-c2oc(N)nc2[C@H](c2ccc(O)c(OC)c2)C=3C#N)ccc1O	ZINC000020228527	555719070	/nfs/dbraw/zinc/71/90/70/555719070.db2.gz	FKDPBIAMCKAEFY-NNJXQSOLSA-N	0	0	474.429	1.078	10	30		JDEERN
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COS(C)(=O)=O	ZINC000031290922	556395499	/nfs/dbraw/zinc/39/54/99/556395499.db2.gz	ATNWRUJPJUBMHC-HOGMHMTRSA-N	0	0	470.559	1.880	10	30		JDEERN
COc1ccc(CCN2/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032503636	556437779	/nfs/dbraw/zinc/43/77/79/556437779.db2.gz	YPUPDOJYGDXTOI-ZKACAFABSA-N	0	0	483.612	1.859	10	30		JDEERN
COc1ccc(OC[C@H](O)Cn2c(N=NCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000033634213	569629307	/nfs/dbraw/zinc/62/93/07/569629307.db2.gz	NQQHOVNJYNOQKB-VJLQILQTSA-N	0	0	464.482	1.318	10	30		JDEERN
CC(=O)OCC(=O)[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@@H](O)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	ZINC000077293375	569705798	/nfs/dbraw/zinc/70/57/98/569705798.db2.gz	JDZIWTDCPALRKC-CCGQCGMPSA-N	0	0	492.540	1.960	10	30	in-vitro	JDEERN