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(C)NC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000013746821	562988166	/nfs/dbraw/zinc/98/81/66/562988166.db2.gz	FPHFLMXFODESCN-UFYCRDLUSA-N	-1	0	492.642	2.284	1	30		JEEFRM
CC(C)C[C@H](C(=O)NO)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCCc1ccc(C(=O)[O-])cc1	ZINC000013777212	562991107	/nfs/dbraw/zinc/99/11/07/562991107.db2.gz	CNTKCZYUAOGQFT-VXKWHMMOSA-N	-1	0	483.565	2.329	1	30		JEEFRM
COCCOCOCC#CC[C@H](NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)[O-]	ZINC000013862457	563002883	/nfs/dbraw/zinc/00/28/83/563002883.db2.gz	DPDQSBRVGYFIHD-QFIPXVFZSA-N	-1	0	477.535	2.124	1	30		JEEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)Cc1cc([N+](=O)[O-])ccc1Cl	ZINC000036185346	563123909	/nfs/dbraw/zinc/12/39/09/563123909.db2.gz	LOCUKLBIHNVODG-ZWKOTPCHSA-N	-1	0	479.942	2.408	1	30		JEEFRM
CCCc1c(O)c(C(C)=O)ccc1OC[C@@H](O)COc1cccc(NC(=O)C(=O)[O-])c1C#N	ZINC000040639242	563147105	/nfs/dbraw/zinc/14/71/05/563147105.db2.gz	XQSKCAPGYHOSRH-AWEZNQCLSA-N	-1	0	456.451	2.261	1	30		JEEFRM
COc1ccc(C=Nc2[nH]c3nnc(C)n3c(=O)c2S(=O)(=O)[N-]N=Cc2ccc(Cl)cc2)cc1	ZINC000043064798	563165983	/nfs/dbraw/zinc/16/59/83/563165983.db2.gz	XPPXNOPQHRTIKW-ASIDMNOUSA-N	-1	0	499.940	2.451	1	30		JEEFRM
CC(=O)O[C@@]1(C)C(=O)C=C2C(=CO[C@@]3(O[C@@H](C)CC[C@H]3O)[C@@H]2C/C=C/C=C(\C)C(=O)[O-])C1=O	ZINC000095910296	291467287	/nfs/dbraw/zinc/46/72/87/291467287.db2.gz	OVFOPEYNHQZKAG-TZQGKCHGSA-N	-1	0	460.479	2.150	1	30	biogenic,in-vitro	JEEFRM
O=C1N[C@@H]2c3c(I)sc(I)c3/C(=N\[O-])[C@H]2O1	ZINC000005847552	562935526	/nfs/dbraw/zinc/93/55/26/562935526.db2.gz	LIGJNTULHSOOPS-OFEIWVMGSA-N	-1	0	462.006	2.299	1	30		JEEFRM
COc1ccc(C[C@H](S)C(=O)NCC(=O)N2[C@@H](c3ccccc3O)CC[C@H]2C(=O)[O-])cc1	ZINC000013756763	562988697	/nfs/dbraw/zinc/98/86/97/562988697.db2.gz	OVBWZPZKGQVVOG-HBFSDRIKSA-N	-1	0	458.536	2.175	1	30		JEEFRM
COCC#CC[C@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)C(=O)[O-]	ZINC000013862451	563002873	/nfs/dbraw/zinc/00/28/73/563002873.db2.gz	FFHXMPKAWWFPSX-SFHVURJKSA-N	-1	0	495.351	2.473	1	30		JEEFRM
C[C@@H](C(=O)[O-])N(Cc1ccccc1)S(=O)(=O)c1ccc2c(Cl)cnc(NC(=N)N)c2c1	ZINC000014960784	563008382	/nfs/dbraw/zinc/00/83/82/563008382.db2.gz	YQUVIYVFJDEFDB-LBPRGKRZSA-N	-1	0	461.931	2.457	1	30		JEEFRM
CS(=O)(=O)[N-]C(=O)CN1C(=O)[C@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21	ZINC000028818278	563080162	/nfs/dbraw/zinc/08/01/62/563080162.db2.gz	XCWRGDWNXRPTOI-CYBMUJFWSA-N	-1	0	480.955	2.487	1	30		JEEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)Cc1cc([N+](=O)[O-])ccc1Cl	ZINC000036185343	563123960	/nfs/dbraw/zinc/12/39/60/563123960.db2.gz	LOCUKLBIHNVODG-QZTJIDSGSA-N	-1	0	479.942	2.408	1	30		JEEFRM
CCOC(=O)c1cnc(N2CCN(C(=O)N=S(=O)([O-])c3ccc(F)cc3)CC2)c(Cl)c1	ZINC000038255721	563133598	/nfs/dbraw/zinc/13/35/98/563133598.db2.gz	LWUMYRAPPSSZQT-UHFFFAOYSA-N	-1	0	470.910	2.476	1	30		JEEFRM
COc1ncccc1C(=O)NCCC1CCN(S(=O)(=O)N=C([O-])NC2CCCCC2)CC1	ZINC000039200845	563136405	/nfs/dbraw/zinc/13/64/05/563136405.db2.gz	WQTOENUDTZJRED-UHFFFAOYSA-N	-1	0	467.592	2.003	1	30		JEEFRM
CC(C)[C@H](CC(=O)NCCn1c2ccccc2nc1-c1cccnc1)C(=O)N[C@H](C=O)CC(=O)[O-]	ZINC000058591286	563208110	/nfs/dbraw/zinc/20/81/10/563208110.db2.gz	VREGTSHBUZCWED-OALUTQOASA-N	-1	0	479.537	2.035	1	30		JEEFRM
Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@@]1(C)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1	ZINC000061895917	563209762	/nfs/dbraw/zinc/20/97/62/563209762.db2.gz	MGTBSGPWCNEVFJ-IBGZPJMESA-N	-1	0	466.441	2.390	3	30		JEEFRM
C[N+](C)(C)[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-]	ZINC000095559439	717138791	/nfs/dbraw/zinc/13/87/91/717138791.db2.gz	UNHBUPMPUJBNCA-SNVBAGLBSA-O	-1	0	476.072	2.303	1	30		JEEFRM
COCC#CC[C@@H](NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)C(=O)[O-]	ZINC000013862450	563002870	/nfs/dbraw/zinc/00/28/70/563002870.db2.gz	FFHXMPKAWWFPSX-GOSISDBHSA-N	-1	0	495.351	2.473	1	30		JEEFRM
CC(=O)N1CCC(c2ccc(NC(=O)c3ncc(C#N)[n-]3)c(C3=CCS(=O)(=O)CC3)c2)CC1	ZINC000029046591	563092508	/nfs/dbraw/zinc/09/25/08/563092508.db2.gz	VHOZQGFKMQDWHA-UHFFFAOYSA-N	-1	0	467.551	2.461	1	30		JEEFRM
O=C[C@H](CC(=O)[O-])NC(=O)Cn1c(=O)c(NC(=O)CCc2ccccc2)ccc1-c1ccccc1	ZINC000026275085	563025145	/nfs/dbraw/zinc/02/51/45/563025145.db2.gz	DTFCKUHAUSPAPY-FQEVSTJZSA-N	-1	0	475.501	2.245	1	30		JEEFRM
CC(=O)N(O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026579836	563031320	/nfs/dbraw/zinc/03/13/20/563031320.db2.gz	PANROGYPWFDFRW-HJOGWXRNSA-N	-1	0	497.592	2.426	1	30		JEEFRM
O=C[C@H](CC(=O)[O-])NC(=O)[C@@H]1Cc2cccc3c2N1C(=O)[C@@H](NC(=O)c1cccc2ccccc21)CC3	ZINC000027081704	563039100	/nfs/dbraw/zinc/03/91/00/563039100.db2.gz	WQDNEECOLYBIOR-VJBMBRPKSA-N	-1	0	499.523	2.001	1	30		JEEFRM
C[C@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)N=S(=O)([O-])c1ccc(Cl)cc1	ZINC000027554919	563046266	/nfs/dbraw/zinc/04/62/66/563046266.db2.gz	GCVZBRULNGAXOG-LLVKDONJSA-N	-1	0	456.864	2.247	1	30		JEEFRM
CC(C)C[C@H](C=O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCc1ccccc1	ZINC000027627598	563047453	/nfs/dbraw/zinc/04/74/53/563047453.db2.gz	IPJHEOKXIOTOIW-QHAWAJNXSA-N	-1	0	491.585	2.407	1	30		JEEFRM
CC1(C)S[C@@H]2[C@@H](NC(=O)CCON=C3c4ccccc4-c4ccccc43)C(=O)N2[C@H]1C(=O)[O-]	ZINC000029208033	563098455	/nfs/dbraw/zinc/09/84/55/563098455.db2.gz	RDHRYUAGGFDCJB-JAXLGGSGSA-N	-1	0	465.531	2.458	1	30		JEEFRM
CCCc1c(O)c(C(C)=O)ccc1OC[C@H](O)COc1cccc(NC(=O)C(=O)[O-])c1C#N	ZINC000040639240	563147137	/nfs/dbraw/zinc/14/71/37/563147137.db2.gz	XQSKCAPGYHOSRH-CQSZACIVSA-N	-1	0	456.451	2.261	1	30		JEEFRM
CCC(=O)ON1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cccc(-c3ccccc3)c2)CC1	ZINC000043018877	563164838	/nfs/dbraw/zinc/16/48/38/563164838.db2.gz	UHRWKFKLZOXNKL-NRFANRHFSA-N	-1	0	467.522	2.329	1	30		JEEFRM
C#CCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)c2cccc(-c3ccccc3)n2)CC1	ZINC000045365963	563193054	/nfs/dbraw/zinc/19/30/54/563193054.db2.gz	KQEZLOLRQSXCBI-QFIPXVFZSA-N	-1	0	492.532	2.016	1	30		JEEFRM
COCCCn1c2ccccc2nc1CN1c2ccccc2/C(=N\OCS(=O)(=O)[O-])C1=O	ZINC000043014853	563164431	/nfs/dbraw/zinc/16/44/31/563164431.db2.gz	BFUNXBZLEHYONN-BSYVCWPDSA-N	-1	0	458.496	2.186	1	30		JEEFRM
O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](S)C(F)(F)F	ZINC000043120070	563167349	/nfs/dbraw/zinc/16/73/49/563167349.db2.gz	UZSANIKXISYLDQ-KSZLIROESA-N	-1	0	484.496	2.482	1	30		JEEFRM
CNC(=O)N=S(=O)([O-])c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC	ZINC000001484262	562920195	/nfs/dbraw/zinc/92/01/95/562920195.db2.gz	YFONVZWQVIAOKI-UHFFFAOYSA-N	-1	0	455.920	2.152	1	30		JEEFRM
C#Cc1ccc(CCNC(=O)c2cc(Cl)ccc2OC)cc1S(=O)(=O)[N-]C(=S)NC	ZINC000013558428	562974335	/nfs/dbraw/zinc/97/43/35/562974335.db2.gz	YGYLRCBZYBJUNY-UHFFFAOYSA-N	-1	0	465.984	2.085	1	30		JEEFRM
O=C[C@H](CC(=O)[O-])NC(=O)Cn1c(=O)c(NC(=O)CCc2ccccc2)ccc1Cc1ccccc1	ZINC000026291736	563025762	/nfs/dbraw/zinc/02/57/62/563025762.db2.gz	HTFLQYCMCPOSAS-NRFANRHFSA-N	-1	0	489.528	2.169	1	30		JEEFRM
C[C@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)N=S(=O)([O-])c1ccc(Cl)cc1	ZINC000026295219	563025880	/nfs/dbraw/zinc/02/58/80/563025880.db2.gz	YYVYYZKXBIBOOF-LLVKDONJSA-N	-1	0	456.864	2.247	1	30		JEEFRM
COc1ccc(S(=O)(=O)[N-]C(=O)[C@H](c2ccc3c(c2)OCO3)n2nc(C)ccc2=O)cc1	ZINC000026673792	563033488	/nfs/dbraw/zinc/03/34/88/563033488.db2.gz	LBXKUIKQLKHQMH-FQEVSTJZSA-N	-1	0	457.464	2.224	1	30		JEEFRM
CC(C)c1csc(CCc2ccn3c(c2)nc(N2CCOCC2)c(C#CC(=O)[O-])c3=O)n1	ZINC000027547053	563045740	/nfs/dbraw/zinc/04/57/40/563045740.db2.gz	JGPMUKRYFAPHNS-UHFFFAOYSA-N	-1	0	452.536	2.332	1	30		JEEFRM
CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)N1CCN(C(C)=O)CC1)CC(C)(C)CC2	ZINC000028565603	563069447	/nfs/dbraw/zinc/06/94/47/563069447.db2.gz	SVAUSVPSTINRRQ-UHFFFAOYSA-N	-1	0	486.616	2.175	1	30		JEEFRM
CC1(C)S[C@@H]2[C@H](NC(=O)CCON=C3c4ccccc4-c4ccccc43)C(=O)N2[C@H]1C(=O)[O-]	ZINC000029208042	563098453	/nfs/dbraw/zinc/09/84/53/563098453.db2.gz	RDHRYUAGGFDCJB-RZUBCFFCSA-N	-1	0	465.531	2.458	1	30		JEEFRM
NS(=O)(=O)c1ccc(C[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	ZINC000034718108	563114893	/nfs/dbraw/zinc/11/48/93/563114893.db2.gz	NKOJPSBDTKOPFN-UHFFFAOYSA-N	-1	0	468.319	2.179	1	30		JEEFRM
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)[N-]S(=O)(=O)c3ccc(Cl)s3)CC2)nc1C	ZINC000035835553	563120675	/nfs/dbraw/zinc/12/06/75/563120675.db2.gz	VHZYXGNZMRAFNP-UHFFFAOYSA-N	-1	0	497.986	2.374	1	30		JEEFRM
COCC#Cc1ccc(S(=O)(=O)N(CCN2CCCC2=O)[C@]2(C(=O)[O-])C[C@H]2c2ccccc2)cc1	ZINC000040406633	563140185	/nfs/dbraw/zinc/14/01/85/563140185.db2.gz	NRCXPEBYCQHNCK-JYFHCDHNSA-N	-1	0	496.585	2.309	1	30		JEEFRM
COC(=O)[C@]12Oc3cc4c(c(OC)c3C([O-])=C1C(=O)CC[C@@H]2O)-c1cccc2c(=O)on(c21)C4	ZINC000040901475	563154827	/nfs/dbraw/zinc/15/48/27/563154827.db2.gz	MJRRKQPWEJXMKV-IZHWHUGBSA-N	-1	0	465.414	2.086	1	30		JEEFRM
CCO/N=C/c1cn(C2CCN(c3nc4c(cc3F)c(=O)c(C(=O)[O-])cn4C3CC3)CC2)nn1	ZINC000049068460	563200946	/nfs/dbraw/zinc/20/09/46/563200946.db2.gz	NAQUHNRQGIGGGD-YSURURNPSA-N	-1	0	469.477	2.372	1	30		JEEFRM
O=C1N[C@@H]2c3c(I)sc(I)c3/C(=N\[O-])[C@@H]2O1	ZINC000005847558	562935539	/nfs/dbraw/zinc/93/55/39/562935539.db2.gz	LIGJNTULHSOOPS-HRAOBQOXSA-N	-1	0	462.006	2.299	1	30		JEEFRM
O=C([O-])CCC(N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])c1cccs1	ZINC000009441109	562956234	/nfs/dbraw/zinc/95/62/34/562956234.db2.gz	BUBNUMYVLKLFQN-HMMYKYKNSA-N	-1	0	468.513	2.358	3	30		JEEFRM
COc1ccc(CCNC(=O)[C@H](CC#Cc2ccc(F)cc2F)NC[P@@](=O)([O-])O)cc1OC	ZINC000013779394	562991470	/nfs/dbraw/zinc/99/14/70/562991470.db2.gz	XVKUEQXMAPGNSH-IBGZPJMESA-N	-1	0	482.420	2.176	1	30		JEEFRM
COc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](c2ccc3c(c2)OCO3)n2nc(C)ccc2=O)cc1	ZINC000026673790	563033486	/nfs/dbraw/zinc/03/34/86/563033486.db2.gz	LBXKUIKQLKHQMH-HXUWFJFHSA-N	-1	0	457.464	2.224	1	30		JEEFRM
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)C[C@H](S)C(F)(F)F	ZINC000043120068	563167350	/nfs/dbraw/zinc/16/73/50/563167350.db2.gz	UZSANIKXISYLDQ-BZSNNMDCSA-N	-1	0	484.496	2.482	1	30		JEEFRM
O=C1N[C@H]2c3c(I)sc(I)c3/C(=N\[O-])[C@@H]2O1	ZINC000005847570	562935567	/nfs/dbraw/zinc/93/55/67/562935567.db2.gz	LIGJNTULHSOOPS-AWQPYDMPSA-N	-1	0	462.006	2.299	1	30		JEEFRM
CC(C)(C)[C@H](NC(=O)[C@H](CCCCOc1ccccc1)CC(=O)NO)C(=O)NCCCC(=O)[O-]	ZINC000013742006	562987264	/nfs/dbraw/zinc/98/72/64/562987264.db2.gz	OWRYEBLJLNYOPC-DYESRHJHSA-N	-1	0	479.574	2.259	1	30		JEEFRM
O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-])NO	ZINC000013808287	562995584	/nfs/dbraw/zinc/99/55/84/562995584.db2.gz	CRKJGMQLKRTZPW-UHFFFAOYSA-N	-1	0	450.256	2.304	1	30		JEEFRM
CC1(C)S[C@H]2[C@@H](NC(=O)CCON=C3c4ccccc4-c4ccccc43)C(=O)N2[C@H]1C(=O)[O-]	ZINC000029208038	563098471	/nfs/dbraw/zinc/09/84/71/563098471.db2.gz	RDHRYUAGGFDCJB-ONTIZHBOSA-N	-1	0	465.531	2.458	1	30		JEEFRM
O=C([O-])Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccc(/C=N/OCc4ccccc4)c3)cc21	ZINC000036338527	563126380	/nfs/dbraw/zinc/12/63/80/563126380.db2.gz	GCHCBODHULQTMN-AUEPDCJTSA-N	-1	0	463.406	2.024	1	30		JEEFRM
CCOC(=O)CN(CCc1ccc(C(C)C)cc1)S(=O)(=O)c1cc(/C(N)=N/O)ccc1[O-]	ZINC000040860323	563149837	/nfs/dbraw/zinc/14/98/37/563149837.db2.gz	YVZRHVHNFIFSHP-UHFFFAOYSA-N	-1	0	463.556	2.407	1	30		JEEFRM
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](OS(=O)(=O)[O-])CC[C@]34C=O)[C@@]1(O)CC[C@@H]2c1ccc(=O)oc1	ZINC000049781459	563203579	/nfs/dbraw/zinc/20/35/79/563203579.db2.gz	DYORMTARWWEOFF-XHCIOXAKSA-N	-1	0	496.578	2.363	1	30		JEEFRM
CC(=O)O[C@@]1(C)C(=O)C=C2C(=CO[C@@]3(O[C@@H](C)CC[C@H]3O)[C@@H]2C/C=C(C)/C=C/C(=O)[O-])C1=O	ZINC000095910297	560058870	/nfs/dbraw/zinc/05/88/70/560058870.db2.gz	CFNYZJZEQMQIJN-QSTAXJCKSA-N	-1	0	460.479	2.150	1	30	biogenic,in-vitro	JEEFRM
O=C([O-])CCC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1cccs1	ZINC000009373435	562955916	/nfs/dbraw/zinc/95/59/16/562955916.db2.gz	OMDMKXRCXXCUCL-XMHGGMMESA-N	-1	0	468.513	2.358	3	30		JEEFRM
O=C([O-])[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)C1(NC(=O)[C@@H](S)CO)CCCC1	ZINC000026172589	563023381	/nfs/dbraw/zinc/02/33/81/563023381.db2.gz	IPKPCECYBQKZCG-PMACEKPBSA-N	-1	0	456.564	2.185	1	30		JEEFRM
CC[C@@]1(O)C(=O)OCc2c(=O)n3c(cc21)-c1nc2ccccc2c(/C=N/OC(C)(C)C(=O)[O-])c1C3	ZINC000026983457	563038619	/nfs/dbraw/zinc/03/86/19/563038619.db2.gz	SWNJDIGYRBVNIV-NNGVJWLTSA-N	-1	0	477.473	2.293	1	30		JEEFRM
CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)N1CCN(C)CC1)CC(C)(C)CC2	ZINC000028565353	563069422	/nfs/dbraw/zinc/06/94/22/563069422.db2.gz	WAMIWEPNSIHPHZ-UHFFFAOYSA-N	-1	0	458.606	2.258	1	30		JEEFRM
CCOC(=O)c1cnc(N2CCN(C(=O)N=S(=O)([O-])c3ccccc3)CC2)c(Cl)c1	ZINC000035820889	563120462	/nfs/dbraw/zinc/12/04/62/563120462.db2.gz	PHZXEFQHQGATEP-UHFFFAOYSA-N	-1	0	452.920	2.337	1	30		JEEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@@H](CCS)NC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1	ZINC000036185312	563123834	/nfs/dbraw/zinc/12/38/34/563123834.db2.gz	XARKKMOBDXIYEH-NVXWUHKLSA-N	-1	0	470.507	2.307	1	30		JEEFRM
O=C([O-])[C@@H](Cc1ccccc1)NC(=O)[C@H](CCS)NC(=O)c1cc2cccc([N+](=O)[O-])c2[nH]1	ZINC000036185314	563123870	/nfs/dbraw/zinc/12/38/70/563123870.db2.gz	XARKKMOBDXIYEH-DOTOQJQBSA-N	-1	0	470.507	2.307	1	30		JEEFRM
O=C1N[C@H]2c3c(I)sc(I)c3/C(=N\[O-])[C@H]2O1	ZINC000005847563	562935573	/nfs/dbraw/zinc/93/55/73/562935573.db2.gz	LIGJNTULHSOOPS-ZHBHTYHZSA-N	-1	0	462.006	2.299	1	30		JEEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)[O-])Cc2ccccc2C1	ZINC000013745094	562987983	/nfs/dbraw/zinc/98/79/83/562987983.db2.gz	NQQDERKIKZBKHO-PMACEKPBSA-N	-1	0	456.564	2.112	1	30		JEEFRM
CC1(C)S[C@H]2[C@H](NC(=O)CCON=C3c4ccccc4-c4ccccc43)C(=O)N2[C@H]1C(=O)[O-]	ZINC000029208046	563098450	/nfs/dbraw/zinc/09/84/50/563098450.db2.gz	RDHRYUAGGFDCJB-URVUXULASA-N	-1	0	465.531	2.458	1	30		JEEFRM
CCSc1c(O)c2c(c(O)c1SCC)[C@H](CO)N1[C@@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)N3C	ZINC000029574179	563107834	/nfs/dbraw/zinc/10/78/34/563107834.db2.gz	UQJQRFYZFWIANF-WSRVUTDQSA-N	-1	0	479.624	2.261	1	30		JEEFRM
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)N=S(=O)([O-])Cc3ccccc3)CC2)nc1C	ZINC000034844182	563116824	/nfs/dbraw/zinc/11/68/24/563116824.db2.gz	PRVVDXMDRTTWIS-UHFFFAOYSA-N	-1	0	471.539	2.004	1	30		JEEFRM
CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(-c3ccc(C(=O)[O-])s3)n2)cc1	ZINC000038151279	563132346	/nfs/dbraw/zinc/13/23/46/563132346.db2.gz	YYZKQTUYOUJSCB-UHFFFAOYSA-N	-1	0	456.505	2.296	1	30		JEEFRM
COc1ccc(C[C@H](S)C(=O)NCC(=O)N2[C@@H](c3ccccc3OC)CC[C@H]2C(=O)[O-])cc1	ZINC000013756767	562988726	/nfs/dbraw/zinc/98/87/26/562988726.db2.gz	RNXQKWJGTTWJCQ-DYXWJJEUSA-N	-1	0	472.563	2.478	1	30		JEEFRM
CC(=O)N(O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026579835	563031276	/nfs/dbraw/zinc/03/12/76/563031276.db2.gz	PANROGYPWFDFRW-SGNDLWITSA-N	-1	0	497.592	2.426	1	30		JEEFRM
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCC(=O)[O-]	ZINC000027091021	563039442	/nfs/dbraw/zinc/03/94/42/563039442.db2.gz	RQKAGCVOURMUPN-UZLBHIALSA-N	-1	0	474.558	2.124	1	30		JEEFRM
CC(C)C[C@H](C=O)NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1	ZINC000027625538	563047419	/nfs/dbraw/zinc/04/74/19/563047419.db2.gz	QNXKVIQVKMZMLK-NJYVYQBISA-N	-1	0	491.585	2.407	1	30		JEEFRM
O=C[C@H](CC(=O)[O-])NC(=O)c1ccc(CNC(=O)c2ccc(Nc3cnc4ccccc4n3)cc2)nc1	ZINC000028569328	563070366	/nfs/dbraw/zinc/07/03/66/563070366.db2.gz	GOTFAMYWTAZALY-FQEVSTJZSA-N	-1	0	498.499	2.470	1	30	in-vitro	JEEFRM
CCSc1c(O)c2c(c(O)c1SCC)[C@H](CO)N1[C@H](C#N)[C@@H]3C[C@@H](C(=O)[O-])[C@H]([C@@H]1C2)N3C	ZINC000040656133	563147301	/nfs/dbraw/zinc/14/73/01/563147301.db2.gz	UQJQRFYZFWIANF-WWJWCPLUSA-N	-1	0	479.624	2.261	1	30		JEEFRM
CC(C)C[C@@H](C(=O)NO)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCCc1ccc(C(=O)[O-])cc1	ZINC000013777210	562991175	/nfs/dbraw/zinc/99/11/75/562991175.db2.gz	CNTKCZYUAOGQFT-YADHBBJMSA-N	-1	0	483.565	2.329	1	30		JEEFRM
CS(=O)(=O)[N-]C(=O)CN1C(=O)[C@@H](NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21	ZINC000028818276	563080167	/nfs/dbraw/zinc/08/01/67/563080167.db2.gz	XCWRGDWNXRPTOI-ZDUSSCGKSA-N	-1	0	480.955	2.487	1	30		JEEFRM
CCOC(=O)c1cc(C#N)c(N2CCC(NC(=O)N=S(=O)([O-])Cc3ccccc3)CC2)nc1C	ZINC000034844181	563116796	/nfs/dbraw/zinc/11/67/96/563116796.db2.gz	XBDVSNZJEZABEP-UHFFFAOYSA-N	-1	0	485.566	2.441	1	30		JEEFRM
COc1ccccc1[C@H]1CC[C@@H](C(=O)[O-])N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1	ZINC000013756765	562988700	/nfs/dbraw/zinc/98/87/00/562988700.db2.gz	ZKFBKXUYTWSAGT-HBFSDRIKSA-N	-1	0	458.536	2.175	1	30		JEEFRM
O=C[C@H](CC(=O)[O-])NC(=O)CCCCNC(=O)c1ccc(Nc2cnc3ccccc3n2)cc1	ZINC000028569319	563070384	/nfs/dbraw/zinc/07/03/84/563070384.db2.gz	LEUCGPWGATUTBS-SFHVURJKSA-N	-1	0	463.494	2.432	1	30		JEEFRM
NS(=O)(=O)c1ccc(N[N-]S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1	ZINC000034718120	563114889	/nfs/dbraw/zinc/11/48/89/563114889.db2.gz	ANZLNIWCHSFWCS-UHFFFAOYSA-N	-1	0	469.307	2.006	1	30		JEEFRM
CNC(=O)N=S(=O)([O-])c1cc2c(cc1OC)OCC[C@H]2CNC(=O)c1cc(Cl)ccc1OC	ZINC000002005520	562924495	/nfs/dbraw/zinc/92/44/95/562924495.db2.gz	DPISPFXNRFHGGE-LBPRGKRZSA-N	-1	0	497.957	2.475	1	30		JEEFRM
CNC(=O)N=S(=O)([O-])c1cc2c(cc1OC)OCC[C@@H]2CNC(=O)c1cc(Cl)ccc1OC	ZINC000004394313	562933305	/nfs/dbraw/zinc/93/33/05/562933305.db2.gz	DPISPFXNRFHGGE-GFCCVEGCSA-N	-1	0	497.957	2.475	1	30		JEEFRM
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)C1(NC(=O)[C@@H](S)Cc2ccccc2)CCCC1	ZINC000013745119	562987893	/nfs/dbraw/zinc/98/78/93/562987893.db2.gz	QKYIOXOQENXWBI-PMACEKPBSA-N	-1	0	456.564	2.474	1	30		JEEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\N)c4ccc(F)cc4)CC3)cc21	ZINC000026470907	563027909	/nfs/dbraw/zinc/02/79/09/563027909.db2.gz	BVMBUPFTTPUAQS-VFCFBJKWSA-N	-1	0	469.492	2.483	1	30		JEEFRM
N#CCSc1nnc(Cc2csc(NCCC(=O)[O-])n2)n1NC(=O)c1cccc([N+](=O)[O-])c1	ZINC000028815524	563079325	/nfs/dbraw/zinc/07/93/25/563079325.db2.gz	PWPKDFUONSNNJI-UHFFFAOYSA-N	-1	0	488.511	2.120	1	30		JEEFRM
COc1cc(OC)nc(NC(=O)N=S(=O)([O-])c2sccc2COCC(F)(F)F)n1	ZINC000034186626	563112449	/nfs/dbraw/zinc/11/24/49/563112449.db2.gz	HNDYLCCQWRONRW-UHFFFAOYSA-N	-1	0	456.424	2.349	1	30		JEEFRM
CCOC(=O)COc1cc(C(C)C)ccc1CCNS(=O)(=O)c1cc(/C(N)=N/O)ccc1[O-]	ZINC000040380119	563137487	/nfs/dbraw/zinc/13/74/87/563137487.db2.gz	CCESNYTWBYWRQB-UHFFFAOYSA-N	-1	0	479.555	2.073	1	30		JEEFRM
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@H](S)C(F)(F)F	ZINC000043120069	563167390	/nfs/dbraw/zinc/16/73/90/563167390.db2.gz	UZSANIKXISYLDQ-SQNIBIBYSA-N	-1	0	484.496	2.482	1	30		JEEFRM
Cc1nc(C(F)(F)F)ccc1C(=O)N1CC[C@]1(C)C(=O)[N-]S(=O)(=O)c1ccc(C#N)cc1	ZINC000061895918	563209745	/nfs/dbraw/zinc/20/97/45/563209745.db2.gz	MGTBSGPWCNEVFJ-LJQANCHMSA-N	-1	0	466.441	2.390	3	30		JEEFRM
COc1ccccc1Oc1c([N-]S(=O)(=O)c2ccc(C)cn2)nc(C)nc1OCC#CCO	ZINC000013488265	562968284	/nfs/dbraw/zinc/96/82/84/562968284.db2.gz	XSBZKVKTYQWLQU-UHFFFAOYSA-N	-1	0	470.507	2.465	1	30		JEEFRM
COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OCC(=O)[O-]	ZINC000013528713	562971876	/nfs/dbraw/zinc/97/18/76/562971876.db2.gz	PYKIKNQSEGQCGL-UHFFFAOYSA-N	-1	0	462.466	2.328	1	30		JEEFRM
COCCOCOCC#CC[C@@H](NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)[O-]	ZINC000013862456	563002892	/nfs/dbraw/zinc/00/28/92/563002892.db2.gz	DPDQSBRVGYFIHD-JOCHJYFZSA-N	-1	0	477.535	2.124	1	30		JEEFRM
C[C@@H](C(=O)NO)N(Cc1ccccc1[N+](=O)[O-])C(=O)N=S(=O)([O-])c1ccc(Cl)cc1	ZINC000013863195	563003247	/nfs/dbraw/zinc/00/32/47/563003247.db2.gz	YYVYYZKXBIBOOF-NSHDSACASA-N	-1	0	456.864	2.247	1	30		JEEFRM
C[C@@H](C(=O)NO)N(Cc1ccc([N+](=O)[O-])cc1)C(=O)N=S(=O)([O-])c1ccc(Cl)cc1	ZINC000027554921	563046253	/nfs/dbraw/zinc/04/62/53/563046253.db2.gz	GCVZBRULNGAXOG-NSHDSACASA-N	-1	0	456.864	2.247	1	30		JEEFRM
CS(=O)(=O)[N-]C(=O)CCCC=CC[C@H]1[C@@H](O)C[C@@H](O)[C@H]1/C=C/[C@@H](O)COc1ccccc1	ZINC000028766533	563078701	/nfs/dbraw/zinc/07/87/01/563078701.db2.gz	HOLXELUFBALNSM-GSCXFELJSA-N	-1	0	467.584	2.373	1	30		JEEFRM
CS(=O)(=O)[N-]C(=O)CCCC=CC[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O	ZINC000028766531	563078703	/nfs/dbraw/zinc/07/87/03/563078703.db2.gz	HOLXELUFBALNSM-CNAXQHPCSA-N	-1	0	467.584	2.373	1	30		JEEFRM
CCn1cc(C(=O)[O-])c(=O)c2cc(F)c(N3CCN(C/C(=N\OC)c4ccccc4)CC3)nc21	ZINC000040565646	563145645	/nfs/dbraw/zinc/14/56/45/563145645.db2.gz	LZCBQDPQVADZBU-NHFJDJAPSA-N	-1	0	467.501	2.426	1	30		JEEFRM
O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)C[C@H](S)C(F)(F)F	ZINC000043120071	563167354	/nfs/dbraw/zinc/16/73/54/563167354.db2.gz	UZSANIKXISYLDQ-KURKYZTESA-N	-1	0	484.496	2.482	1	30		JEEFRM