smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cccc(C[C@H](Nc2ccccc2)C(=O)N[C@H](C#N)COCc2ccc(F)c(C(=O)[O-])c2)c1	ZINC000003928698	562930042	/nfs/dbraw/zinc/93/00/42/562930042.db2.gz	DRCHYIQEOVOYNJ-RDGATRHJSA-N	-1	0	475.520	4.081	1	30		JIEFRM
CSc1ccc2c(c1)CC[C@@H]2[C@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013444251	562963859	/nfs/dbraw/zinc/96/38/59/562963859.db2.gz	VDSMHDIVRBRETF-ONTIZHBOSA-N	-1	0	454.617	4.278	1	30		JIEFRM
Cn1cncc1[C@@H](OCc1ccc(C#N)cc1[N-]S(=O)(=O)c1cccs1)c1ccc(C#N)cc1	ZINC000013559219	562974676	/nfs/dbraw/zinc/97/46/76/562974676.db2.gz	GOWYQYXITBPMTO-DEOSSOPVSA-N	-1	0	489.582	4.332	1	30		JIEFRM
COc1cccc([C@@H]2Oc3ccc(OC)cc3C[C@H]2OC(=O)N=S(=O)([O-])c2ccc(C)cc2)c1	ZINC000013815142	562996244	/nfs/dbraw/zinc/99/62/44/562996244.db2.gz	AHQFRLVRGMRTIK-RPWUZVMVSA-N	-1	0	483.542	4.377	1	30		JIEFRM
COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@@H]2CCCN2c2ccccc2C#N)C(=O)[O-])cc1	ZINC000026280250	563025412	/nfs/dbraw/zinc/02/54/12/563025412.db2.gz	UTRBTIFHRKMFMU-UPVQGACJSA-N	-1	0	499.567	4.023	1	30		JIEFRM
Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccc(C(=O)C=Cc3ccc4c(c3)OCO4)cc2)cc1	ZINC000028712219	563076860	/nfs/dbraw/zinc/07/68/60/563076860.db2.gz	DQTMZBMTVKQEEL-UUILKARUSA-N	-1	0	464.499	4.335	1	30		JIEFRM
N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCNC(=O)N=S(=O)([O-])c3ccc(F)cc3)c2c1	ZINC000029041494	563091702	/nfs/dbraw/zinc/09/17/02/563091702.db2.gz	MRJFDMXTGXVYKU-UHFFFAOYSA-N	-1	0	480.496	4.420	1	30		JIEFRM
CCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C(=O)O[C@@H](C)C(=O)[O-])[C@@H](C)CC	ZINC000042920539	563163624	/nfs/dbraw/zinc/16/36/24/563163624.db2.gz	NHPBYMFQSUHYPK-UQVNRYHBSA-N	-1	0	469.619	4.338	1	30		JIEFRM
CCCN(C(=O)N[C@@H](CSCC(C)C)C(=O)[O-])C(=O)c1cccc(C#Cc2ccccc2)c1	ZINC000043102764	563167208	/nfs/dbraw/zinc/16/72/08/563167208.db2.gz	CGYGUXPUJFTNMW-QHCPKHFHSA-N	-1	0	466.603	4.491	1	30		JIEFRM
Cc1ccc(C(=O)NC[C@@H](C)/N=C/c2cc(Br)cc(Br)c2[O-])c(O)c1	ZINC000049069955	563201121	/nfs/dbraw/zinc/20/11/21/563201121.db2.gz	MJWZGZVGZZAVJN-CPOBKIPGSA-N	-1	0	470.161	4.169	1	30		JIEFRM
O=C([O-])C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)COC1	ZINC000028526029	563067877	/nfs/dbraw/zinc/06/78/77/563067877.db2.gz	JSEKZLAYFLSOEN-UHFFFAOYSA-N	-1	0	465.277	4.159	1	30		JIEFRM
Cc1cc(Nc2ccc([N+](=O)[O-])cc2S(=O)([O-])=NC(=O)NC(C)(C)C)ccc1Br	ZINC000038211578	563133163	/nfs/dbraw/zinc/13/31/63/563133163.db2.gz	UZMDAFUVBGKSDK-UHFFFAOYSA-N	-1	0	485.360	4.400	1	30		JIEFRM
CC[C@@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(C(C)=O)cc1	ZINC000040566784	563145862	/nfs/dbraw/zinc/14/58/62/563145862.db2.gz	IMKQISNVNXIKPN-HXUWFJFHSA-N	-1	0	462.531	4.029	1	30		JIEFRM
Cc1ccc(-c2c(C#N)c(-c3ccccc3)c(C#N)c(=O)n2[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000001650963	562922430	/nfs/dbraw/zinc/92/24/30/562922430.db2.gz	BAKUCNVIGSNBGL-UHFFFAOYSA-N	-1	0	480.549	4.475	1	30		JIEFRM
CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(N)=O)cc1	ZINC000003959344	562931004	/nfs/dbraw/zinc/93/10/04/562931004.db2.gz	OZZSQRUKIFVOND-UHFFFAOYSA-N	-1	0	452.598	4.061	1	30		JIEFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(CC#N)c2C)c1C	ZINC000013801694	562994221	/nfs/dbraw/zinc/99/42/21/562994221.db2.gz	FMDCKBXKOAWRPM-UHFFFAOYSA-N	-1	0	458.565	4.397	1	30		JIEFRM
CC[C@H](C)[C@@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000026158992	563022626	/nfs/dbraw/zinc/02/26/26/563022626.db2.gz	OGXZPPQKOPSYNJ-OFAXGOBFSA-N	-1	0	482.646	4.239	1	30		JIEFRM
CC(C)C[C@@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000026172307	563023437	/nfs/dbraw/zinc/02/34/37/563023437.db2.gz	VSWMKFWTWGIJGV-XZOQPEGZSA-N	-1	0	482.646	4.239	1	30		JIEFRM
CC[C@H](C)C(=O)C1=C([O-])[C@]2(C[C@H]3[C@H](CC[C@@]3(C)O)[C@](C)(O)C2)C(=O)[C@](C)(CC=C(C)C)C1=O	ZINC000040892082	563153286	/nfs/dbraw/zinc/15/32/86/563153286.db2.gz	QCZFZWDBZKCYMB-VOBNJZFISA-N	-1	0	460.611	4.237	1	30		JIEFRM
CCCCCCCc1ccc(C/C=C/[C@H](SC[C@H]([NH3+])C(=O)[O-])[C@H](O)CCCC(=O)[O-])cc1	ZINC000043274221	563169097	/nfs/dbraw/zinc/16/90/97/563169097.db2.gz	HHUCAPSXGUCQNX-MYNWTCEVSA-N	-1	0	465.656	4.428	1	30		JIEFRM
CCCCCCCc1ccccc1C/C=C/[C@H](SC[C@@H]([NH3+])C(=O)[O-])[C@H](O)CCCC(=O)[O-]	ZINC000043274226	563169098	/nfs/dbraw/zinc/16/90/98/563169098.db2.gz	XXBVCWORDAETEX-CDBFFWSISA-N	-1	0	465.656	4.428	1	30		JIEFRM
COc1c(C)c(O)c(C[C@]2(C)C(=O)C(C)=C([O-])C(C(=O)C(C)C)=C2O)c(O)c1C(=O)C(C)C	ZINC000100003312	560053884	/nfs/dbraw/zinc/05/38/84/560053884.db2.gz	VPCGTBGMVIIERI-RUZDIDTESA-N	-1	0	460.523	4.254	1	30	biogenic,in-vitro	JIEFRM
C/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2ccccc2)nc1	ZINC000003946533	562930499	/nfs/dbraw/zinc/93/04/99/562930499.db2.gz	NQMQRRVMTPZWOL-TUJXVDMFSA-N	-1	0	461.543	4.462	1	30		JIEFRM
Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(C#C[C@@H](C)n2oc(=O)[n-]c2=O)c1	ZINC000013558144	562974215	/nfs/dbraw/zinc/97/42/15/562974215.db2.gz	ZDHUDBABJIULEE-CQSZACIVSA-N	-1	0	485.418	4.304	1	30		JIEFRM
CS(=O)(=O)c1ccc(C[C@H](/C(=N/OCCCCC(=O)[O-])C2CCCCC2)n2ccnc2)cc1	ZINC000013738920	562986575	/nfs/dbraw/zinc/98/65/75/562986575.db2.gz	CHLBTTBXUBBCDD-GLOZLRHISA-N	-1	0	475.611	4.278	1	30		JIEFRM
COc1ccc(-n2cc(C(=O)c3cc(Br)ccc3[O-])cc(C#N)c2=O)cc1Cl	ZINC000015910830	563011779	/nfs/dbraw/zinc/01/17/79/563011779.db2.gz	XSBNOHMCMYWLNB-UHFFFAOYSA-N	-1	0	459.683	4.070	1	30		JIEFRM
O=S(=O)(N=C([S-])Nc1ccc(Cl)cc1)c1ccc(S(=O)(=O)c2ccccc2)s1	ZINC000026381223	563026750	/nfs/dbraw/zinc/02/67/50/563026750.db2.gz	KDHNPKNPOFUCAB-UHFFFAOYSA-N	-1	0	473.022	4.321	1	30		JIEFRM
CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)N1CCc3ccccc31)CC(C)(C)CC2	ZINC000028565205	563069355	/nfs/dbraw/zinc/06/93/55/563069355.db2.gz	RGWPCXBKTMYCIA-UHFFFAOYSA-N	-1	0	477.608	4.073	1	30		JIEFRM
CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2cnnn2)cc1	ZINC000001553882	562921323	/nfs/dbraw/zinc/92/13/23/562921323.db2.gz	YEYBCQMOQPDMCY-UHFFFAOYSA-N	-1	0	477.612	4.068	1	30		JIEFRM
COc1ccc(-c2c(C#N)c(-c3ccc(C)cc3)n([N-]S(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1	ZINC000001650976	562922425	/nfs/dbraw/zinc/92/24/25/562922425.db2.gz	DZIYMUFCGHFCAI-UHFFFAOYSA-N	-1	0	496.548	4.175	1	30		JIEFRM
CC(C)(C)NC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1ccccc1Br	ZINC000028710462	563076195	/nfs/dbraw/zinc/07/61/95/563076195.db2.gz	NWHNWVGKAVYTJD-UHFFFAOYSA-N	-1	0	472.317	4.140	1	30		JIEFRM
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H]3CCC/C(=N/OC(C)(C)C)C3)cc2)cc1	ZINC000029570491	563107769	/nfs/dbraw/zinc/10/77/69/563107769.db2.gz	DHMHJSLNCAYKRH-LQMIEZOTSA-N	-1	0	488.606	4.455	1	30		JIEFRM
CCCN1C(=O)[C@](c2c(C)[n-]n(-c3ccccc3)c2=O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	ZINC000040892949	563153441	/nfs/dbraw/zinc/15/34/41/563153441.db2.gz	MTNQDFWIEBABOS-HSZRJFAPSA-N	-1	0	461.484	4.170	1	30		JIEFRM
CCO[C@@H](Cc1cccc(/C(C)=N/OCc2ccc(I)cc2)c1)C(=O)[O-]	ZINC000040979174	563162223	/nfs/dbraw/zinc/16/22/23/563162223.db2.gz	JXBCOGWVDJQERG-KWJZBXMYSA-N	-1	0	467.303	4.264	1	30		JIEFRM
CC(C)n1c(C#N)c(-c2ccccn2)c(-c2ccc(F)cc2)c1CC[C@@H](O)C[C@@H](O)CC(=O)[O-]	ZINC000014967815	563009486	/nfs/dbraw/zinc/00/94/86/563009486.db2.gz	SROAHSZUIFXTRD-WOJBJXKFSA-N	-1	0	465.525	4.328	1	30		JIEFRM
CCCC[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000026168742	563023185	/nfs/dbraw/zinc/02/31/85/563023185.db2.gz	FYKGXPQHPALQCK-GOTSBHOMSA-N	-1	0	482.646	4.383	1	30		JIEFRM
CCCCCNC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1ccc(OCC)cc1	ZINC000028710508	563076256	/nfs/dbraw/zinc/07/62/56/563076256.db2.gz	IBXAJFMZWUEVIB-UHFFFAOYSA-N	-1	0	451.501	4.168	1	30		JIEFRM
N#Cc1ccc(-c2ccc(C(=O)NCc3ccc([N-]S(=O)(=O)C(F)(F)F)cc3)cc2)cc1	ZINC000028978939	563090310	/nfs/dbraw/zinc/09/03/10/563090310.db2.gz	NALHPLIRMOUGEI-UHFFFAOYSA-N	-1	0	459.449	4.417	1	30		JIEFRM
COc1cccc(C#Cc2ccc(S[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)c1	ZINC000034801834	563115696	/nfs/dbraw/zinc/11/56/96/563115696.db2.gz	IAFQRNRIALQQBK-DEOSSOPVSA-N	-1	0	471.534	4.327	1	30		JIEFRM
COc1ccc(OC)c(Nc2nc3ccccc3nc2[N-]S(=O)(=O)c2cccc(C#N)c2)c1	ZINC000034892193	563117451	/nfs/dbraw/zinc/11/74/51/563117451.db2.gz	SRZSUHOSLLUGCR-UHFFFAOYSA-N	-1	0	461.503	4.063	1	30		JIEFRM
Cc1cc([N-]S(=O)(=O)c2ccc(NC=Nc3nc4c(c(C)c3C#N)CCCC4)cc2)no1	ZINC000045262034	563183339	/nfs/dbraw/zinc/18/33/39/563183339.db2.gz	JXKUGKACCISMPK-UHFFFAOYSA-N	-1	0	450.524	4.010	1	30		JIEFRM
CCCC(=O)c1c(O)c(C)c(OC)c(OC2C(=O)C(C(=O)CCC)=C([O-])C(C)(C)C2=O)c1O	ZINC000103584881	560051494	/nfs/dbraw/zinc/05/14/94/560051494.db2.gz	OWRIRBVHDQEXQM-UHFFFAOYSA-N	-1	0	462.495	4.336	1	30	biogenic,in-vitro	JIEFRM
Cc1ccc(-c2c(C#N)c(-c3ccc(C)cc3)n([N-]S(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1	ZINC000001650978	562922471	/nfs/dbraw/zinc/92/24/71/562922471.db2.gz	VVRKXKGWVTVUGW-UHFFFAOYSA-N	-1	0	480.549	4.475	1	30		JIEFRM
CC(C)OC(=O)c1cc(CNC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1[N-]S(C)(=O)=O	ZINC000013672864	562982791	/nfs/dbraw/zinc/98/27/91/562982791.db2.gz	QVWWUYQRRHBDOS-UHFFFAOYSA-N	-1	0	491.679	4.496	1	30		JIEFRM
C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2ccccn2)cc1	ZINC000013908736	563004479	/nfs/dbraw/zinc/00/44/79/563004479.db2.gz	AMEWCLDVKLXCCZ-ZVMZLPNLSA-N	-1	0	461.543	4.462	1	30		JIEFRM
C[C@@H]1C[C@@H]2[C@@](C)(CC[C@]3(C)C4=CC(=O)c5c(C(=O)[O-])c(O)c(O)cc5[C@]4(C)CC[C@@]23C)[C@H](O)C1=O	ZINC000013916081	563004633	/nfs/dbraw/zinc/00/46/33/563004633.db2.gz	YFWQVKBPDWOEPV-SRXUNSAMSA-N	-1	0	482.573	4.369	1	30		JIEFRM
O=C([O-])C#Cc1ccc(NC(=O)CSc2nnnn2-c2ccc(C3CC3)cc2Cl)c(Cl)c1	ZINC000028823602	563081618	/nfs/dbraw/zinc/08/16/18/563081618.db2.gz	YAHRSQPSOHWRFW-UHFFFAOYSA-N	-1	0	488.356	4.013	1	30		JIEFRM
CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(C)=O)cn1	ZINC000028877112	563084476	/nfs/dbraw/zinc/08/44/76/563084476.db2.gz	YFRWFYMBMRFZJJ-UHFFFAOYSA-N	-1	0	481.640	4.406	1	30		JIEFRM
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=O)[C@@H](C)C(=O)[O-]	ZINC000042851377	563162855	/nfs/dbraw/zinc/16/28/55/563162855.db2.gz	LVFHKUZOQUATIE-AJVWHGDVSA-N	-1	0	486.649	4.338	1	30	in-vitro	JIEFRM
C/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2ccccn2)cc1	ZINC000003946530	562930506	/nfs/dbraw/zinc/93/05/06/562930506.db2.gz	AMEWCLDVKLXCCZ-TUJXVDMFSA-N	-1	0	461.543	4.462	1	30		JIEFRM
CC[C@@H](C)[C@@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000026158985	563022655	/nfs/dbraw/zinc/02/26/55/563022655.db2.gz	OGXZPPQKOPSYNJ-YFXJRYMSSA-N	-1	0	482.646	4.239	1	30		JIEFRM
C#CCOC(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)[O-])c2C1	ZINC000034717762	563114788	/nfs/dbraw/zinc/11/47/88/563114788.db2.gz	KZTWWKBUXGHLOG-UHFFFAOYSA-N	-1	0	488.540	4.417	1	30		JIEFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CCC2	ZINC000040952173	563159822	/nfs/dbraw/zinc/15/98/22/563159822.db2.gz	GEWALNYMQCWWGO-XMMPIXPASA-N	-1	0	467.447	4.328	1	30		JIEFRM
Cc1ccc(-c2c(C#N)c(-c3ccccc3)n([N-]S(=O)(=O)c3ccc(C)cc3)c(=O)c2C#N)cc1	ZINC000001650959	562922431	/nfs/dbraw/zinc/92/24/31/562922431.db2.gz	AOQZEEKIFAHHKW-UHFFFAOYSA-N	-1	0	480.549	4.475	1	30		JIEFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)NCc2c(C)cc(C)c(CC#N)c2C)c1Cl	ZINC000013801660	562994141	/nfs/dbraw/zinc/99/41/41/562994141.db2.gz	QBYUYUOZEOCJRF-UHFFFAOYSA-N	-1	0	493.010	4.420	1	30		JIEFRM
CCOC(=O)c1cc(C#N)c2cccc(O[C@@H](CC(C)C)C(=O)N[C@H](CC(=O)[O-])c3ccccc3)n12	ZINC000028564831	563069277	/nfs/dbraw/zinc/06/92/77/563069277.db2.gz	GBZIUPAPXTXTRI-OFNKIYASSA-N	-1	0	491.544	4.113	1	30		JIEFRM
CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=NC#N)Nc2ccccc2-c2ccccc2)c1[O-]	ZINC000028604010	563071456	/nfs/dbraw/zinc/07/14/56/563071456.db2.gz	IYZWLQHDOCJREA-UHFFFAOYSA-N	-1	0	469.954	4.324	1	30		JIEFRM
CCCOc1ccc(Oc2ccc([N+](=O)[O-])cc2S(=O)([O-])=NC(=O)NC(C)(C)C)cc1	ZINC000028710503	563076174	/nfs/dbraw/zinc/07/61/74/563076174.db2.gz	RVCRRSNIULSEFU-UHFFFAOYSA-N	-1	0	451.501	4.167	1	30		JIEFRM
CC(C)(C)NC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1cccc(Br)c1	ZINC000028710464	563076220	/nfs/dbraw/zinc/07/62/20/563076220.db2.gz	DMBLJOXSHMRTPS-UHFFFAOYSA-N	-1	0	472.317	4.140	1	30		JIEFRM
Cc1ccc(S(=O)([O-])=NC(=O)N[C@]2(c3ccccc3)c3ccccc3N3CC(C)(C)CN=C32)cc1	ZINC000034741347	563114885	/nfs/dbraw/zinc/11/48/85/563114885.db2.gz	ALSXBGDAWZTTHK-HHHXNRCGSA-N	-1	0	488.613	4.389	1	30		JIEFRM
C/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2ccncc2)cc1	ZINC000003946532	562930458	/nfs/dbraw/zinc/93/04/58/562930458.db2.gz	QWRDGVGHRRQPHC-TUJXVDMFSA-N	-1	0	461.543	4.462	1	30		JIEFRM
CC(C)(C)NC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1	ZINC000028710468	563076270	/nfs/dbraw/zinc/07/62/70/563076270.db2.gz	SMYRFJPEZKPXPF-UHFFFAOYSA-N	-1	0	472.317	4.140	1	30		JIEFRM
COc1cccc(C#Cc2ccc(S[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)c1	ZINC000034801835	563115721	/nfs/dbraw/zinc/11/57/21/563115721.db2.gz	IAFQRNRIALQQBK-XMMPIXPASA-N	-1	0	471.534	4.327	1	30		JIEFRM
CCCN1C(=O)[C@@](c2c(C)[n-]n(-c3ccccc3)c2=O)(C(F)(F)F)C2=C1CC(C)(C)CC2=O	ZINC000040892952	563153465	/nfs/dbraw/zinc/15/34/65/563153465.db2.gz	MTNQDFWIEBABOS-QHCPKHFHSA-N	-1	0	461.484	4.170	1	30		JIEFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(C(C)C)C2=C1C(=O)CC(C)(C)C2	ZINC000040894097	563153641	/nfs/dbraw/zinc/15/36/41/563153641.db2.gz	CMZFNIGZPFYNRY-QHCPKHFHSA-N	-1	0	461.484	4.168	1	30		JIEFRM
CCCCCCCc1cccc(C/C=C/[C@H](SC[C@@H]([NH3+])C(=O)[O-])[C@H](O)CCCC(=O)[O-])c1	ZINC000043278966	563169182	/nfs/dbraw/zinc/16/91/82/563169182.db2.gz	UKJRXQCQNQVMFR-ILANDGSBSA-N	-1	0	465.656	4.428	1	30		JIEFRM
CCCCOC([O-])=NS(=O)(=O)c1sc(CCOC)cc1-c1ccc(Cn2ccnc2)cc1	ZINC000003948035	562930581	/nfs/dbraw/zinc/93/05/81/562930581.db2.gz	LBMNAFHGVMWZLF-UHFFFAOYSA-N	-1	0	477.608	4.268	1	30		JIEFRM
CC#CC[C@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(CCC#CCCCO)C/C(=C\CCCC(=O)[O-])C[C@H]12	ZINC000027518062	563044558	/nfs/dbraw/zinc/04/45/58/563044558.db2.gz	LRIIDJKIQNAMRV-INDYMSIBSA-N	-1	0	470.650	4.468	1	30		JIEFRM
CS(=O)(=O)[N-]C(=O)[C@@H]1CSc2c(C3CC3)c(Cc3cccc4ccccc43)cc(=O)n21	ZINC000029046808	563092521	/nfs/dbraw/zinc/09/25/21/563092521.db2.gz	NNVGKKBOEWDJJP-IBGZPJMESA-N	-1	0	454.573	4.033	1	30		JIEFRM
Cc1ccc(C(=O)NC[C@H](C)/N=C/c2cc(Br)cc(Br)c2[O-])c(O)c1	ZINC000049069958	563201125	/nfs/dbraw/zinc/20/11/25/563201125.db2.gz	MJWZGZVGZZAVJN-PQDFQZGZSA-N	-1	0	470.161	4.169	1	30		JIEFRM
Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1COc1cccc(C#C[C@H](C)n2oc(=O)[n-]c2=O)c1	ZINC000000836137	562919214	/nfs/dbraw/zinc/91/92/14/562919214.db2.gz	ZDHUDBABJIULEE-AWEZNQCLSA-N	-1	0	485.418	4.304	1	30		JIEFRM
CS(=O)(=O)c1ccc(C[C@@H](/C(=N/OCCCCC(=O)[O-])C2CCCCC2)n2ccnc2)cc1	ZINC000013738919	562986570	/nfs/dbraw/zinc/98/65/70/562986570.db2.gz	CHLBTTBXUBBCDD-PEGRNHCYSA-N	-1	0	475.611	4.278	1	30		JIEFRM
CCc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)[O-])s2)cc1	ZINC000013797361	562993421	/nfs/dbraw/zinc/99/34/21/562993421.db2.gz	JWTZXWCNQFZKDO-HSZRJFAPSA-N	-1	0	478.595	4.166	1	30		JIEFRM
O=C1[N-]C(=O)[C@@](CC#Cc2ccc(C(F)(F)F)cc2)(S(=O)(=O)c2ccc(Cl)cc2)S1	ZINC000026027190	563022146	/nfs/dbraw/zinc/02/21/46/563022146.db2.gz	ZUSBTLPGVCGEIO-GOSISDBHSA-N	-1	0	473.881	4.254	1	30		JIEFRM
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@@H]3CCC/C(=N/OC(C)(C)C)C3)cc2)cc1	ZINC000029570494	563107768	/nfs/dbraw/zinc/10/77/68/563107768.db2.gz	DHMHJSLNCAYKRH-LCKIIHNASA-N	-1	0	488.606	4.455	1	30		JIEFRM
N#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)Cc4cnc[nH]4)CC3)cc2C2=CCCCC2)[n-]1	ZINC000035923469	563121295	/nfs/dbraw/zinc/12/12/95/563121295.db2.gz	ZDZWIYNKACEWQC-UHFFFAOYSA-N	-1	0	483.576	4.163	1	30		JIEFRM
C=CCOc1ccc(-c2cc(C(=O)NCc3ccc(OC(C)(C)C(=O)[O-])c(C)c3)nn2C)cc1	ZINC000040403829	563139831	/nfs/dbraw/zinc/13/98/31/563139831.db2.gz	VFDBFQYMWTVKKS-UHFFFAOYSA-N	-1	0	463.534	4.132	1	30		JIEFRM
CCOC(=O)c1cc(C#N)c2cccc(O[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)[O-])c3ccccc3)n12	ZINC000028564829	563069273	/nfs/dbraw/zinc/06/92/73/563069273.db2.gz	GBZIUPAPXTXTRI-REWPJTCUSA-N	-1	0	491.544	4.113	1	30		JIEFRM
Cc1ccc(S(=O)([O-])=NC(=O)N[C@@]2(c3ccccc3)c3ccccc3N3CC(C)(C)CN=C32)cc1	ZINC000034741348	563114866	/nfs/dbraw/zinc/11/48/66/563114866.db2.gz	ALSXBGDAWZTTHK-MHZLTWQESA-N	-1	0	488.613	4.389	1	30		JIEFRM
CC#CCOc1ccc(S(=O)(=O)N[C@H](Cc2cn(CCCCC)c3ccccc23)C(=O)[O-])cc1	ZINC000035999041	563121874	/nfs/dbraw/zinc/12/18/74/563121874.db2.gz	PMDQNXBWBVMTMJ-XMMPIXPASA-N	-1	0	482.602	4.208	1	30		JIEFRM
COc1ccc(-c2sc(S(=O)([O-])=NC(=O)Nc3ncc(Br)s3)cc2C)cn1	ZINC000045336605	563190317	/nfs/dbraw/zinc/19/03/17/563190317.db2.gz	TUQAZFRFRVHOMZ-UHFFFAOYSA-N	-1	0	489.398	4.061	1	30		JIEFRM
Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[N-]S(=O)(=O)C1CC1)n2Cc1ccccc1F	ZINC000059149528	563208881	/nfs/dbraw/zinc/20/88/81/563208881.db2.gz	XAHPXGNNTBHHCP-UHFFFAOYSA-N	-1	0	479.533	4.289	1	30		JIEFRM
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)[C@@H](S)CCc1ccccc1	ZINC000013861160	563002406	/nfs/dbraw/zinc/00/24/06/563002406.db2.gz	UOYLYUUXHAMKKO-DSITVLBTSA-N	-1	0	463.599	4.294	1	30		JIEFRM
COc1ccc(CC[C@]2(C3CCCC3)CC(=O)C(Sc3nnnn3C)=C([O-])O2)cc1Cl	ZINC000038147925	563131869	/nfs/dbraw/zinc/13/18/69/563131869.db2.gz	PGNDTIOWVGUQAU-OAQYLSRUSA-N	-1	0	464.975	4.243	1	30		JIEFRM
O=C(N=S(=O)([O-])c1ccc(-n2nc(-c3ccc(Cl)cc3)ccc2=O)cc1)NC1CCCCC1	ZINC000042964242	563163736	/nfs/dbraw/zinc/16/37/36/563163736.db2.gz	RERUOXMONZITCM-UHFFFAOYSA-N	-1	0	486.981	4.078	1	30		JIEFRM
COc1ccccc1C=Nn1c(=S)[n-]nc1-c1ccc(S(=O)(=O)c2ccccc2)cc1	ZINC000043060342	563165658	/nfs/dbraw/zinc/16/56/58/563165658.db2.gz	VNWOXXPQEVSBIP-HZHRSRAPSA-N	-1	0	450.545	4.331	1	30		JIEFRM
Cc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[N-]S(=O)(=O)C1CC1)n2Cc1cc(F)ccc1F	ZINC000059149933	563208865	/nfs/dbraw/zinc/20/88/65/563208865.db2.gz	YKKOBJCXIYPMLY-UHFFFAOYSA-N	-1	0	497.523	4.428	1	30		JIEFRM
C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2ccncc2)cc1	ZINC000013908740	563004423	/nfs/dbraw/zinc/00/44/23/563004423.db2.gz	QWRDGVGHRRQPHC-ZVMZLPNLSA-N	-1	0	461.543	4.462	1	30		JIEFRM
O=C1[N-]C(=O)[C@](CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccc3ccccc3c2)S1	ZINC000026028079	563022148	/nfs/dbraw/zinc/02/21/48/563022148.db2.gz	PGKDODHXHDSBBX-QFIPXVFZSA-N	-1	0	455.944	4.388	1	30		JIEFRM
CC(C)(C)c1nc(OCC(=O)[O-])c(C#N)c(SCc2ccc(Br)cc2F)n1	ZINC000026729131	563034157	/nfs/dbraw/zinc/03/41/57/563034157.db2.gz	QIVQTJSOAHJVBN-UHFFFAOYSA-N	-1	0	454.321	4.303	1	30		JIEFRM
CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCC2	ZINC000027331702	563043158	/nfs/dbraw/zinc/04/31/58/563043158.db2.gz	PAKVCZYVTVITSB-HXUWFJFHSA-N	-1	0	464.543	4.439	1	30		JIEFRM
CC(C)(C)OC(=O)N1CCC(C(=O)[N-]S(=O)(=O)Cc2cc(Cl)cc(Cl)c2)CC1	ZINC000028137619	563057715	/nfs/dbraw/zinc/05/77/15/563057715.db2.gz	GYGKTZLVXTZHRV-UHFFFAOYSA-N	-1	0	451.372	4.427	1	30		JIEFRM
N#Cc1c(=O)[n-]sc1Nc1cc(Cl)cc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)c1	ZINC000028707477	563075652	/nfs/dbraw/zinc/07/56/52/563075652.db2.gz	VKPQDJMIHJECRM-UHFFFAOYSA-N	-1	0	465.000	4.364	1	30		JIEFRM
O=C1C(=O)C(C(C#Cc2ccccc2)=C2C(=O)c3ccccc3C(=O)C2O)=C([O-])c2ccccc21	ZINC000043274160	563169099	/nfs/dbraw/zinc/16/90/99/563169099.db2.gz	CDCIEEHSIOBPPI-UHFFFAOYSA-N	-1	0	460.441	4.437	1	30		JIEFRM
C/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2cccnc2)cc1	ZINC000003946531	562930488	/nfs/dbraw/zinc/93/04/88/562930488.db2.gz	YAZFIPQSBZHREQ-TUJXVDMFSA-N	-1	0	461.543	4.462	1	30		JIEFRM
CCCC[C@@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000026178763	563023634	/nfs/dbraw/zinc/02/36/34/563023634.db2.gz	FYKGXPQHPALQCK-XZOQPEGZSA-N	-1	0	482.646	4.383	1	30		JIEFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(C2CCC2)C2=C1C(=O)CC(C)(C)C2	ZINC000040897725	563154079	/nfs/dbraw/zinc/15/40/79/563154079.db2.gz	QQOJWKYNRIHJHJ-XMMPIXPASA-N	-1	0	473.495	4.312	1	30		JIEFRM
O=C(Nc1nnn[n-]1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	ZINC000044202153	563171968	/nfs/dbraw/zinc/17/19/68/563171968.db2.gz	VRGPKDLPIUMGTL-UHFFFAOYSA-N	-1	0	481.119	4.162	1	30		JIEFRM
N#Cc1c(=O)n(CC(=O)[O-])c(-c2cccc3c(Br)cccc32)nc1-c1ccccc1	ZINC000026731631	563034227	/nfs/dbraw/zinc/03/42/27/563034227.db2.gz	VANQYCJGJZRHQN-UHFFFAOYSA-N	-1	0	460.287	4.449	1	30		JIEFRM
CC(C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(C3CCCCC3)cc2)C(=O)[O-])CCCC1	ZINC000027209072	563041836	/nfs/dbraw/zinc/04/18/36/563041836.db2.gz	YKSVTDRPPKKFOZ-VXKWHMMOSA-N	-1	0	474.667	4.230	1	30		JIEFRM
C=CCOC(=O)N(CC(=O)[O-])C(=O)c1c(Br)ccc2c1ccc(OC)c2C(F)(F)F	ZINC000028353517	563061268	/nfs/dbraw/zinc/06/12/68/563061268.db2.gz	HJEDEMPZKGZJIK-UHFFFAOYSA-N	-1	0	490.228	4.479	1	30		JIEFRM
CCCc1c(O)c(C(C)=O)ccc1OCCCCOc1ccc(C(=O)[N-]S(C)(=O)=O)cc1	ZINC000028359949	563061727	/nfs/dbraw/zinc/06/17/27/563061727.db2.gz	ZGFCSDSURCMMQW-UHFFFAOYSA-N	-1	0	463.552	4.050	1	30		JIEFRM
N#Cc1cncc([C@@H](CC(=O)[O-])n2ccc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)c1	ZINC000028473189	563065629	/nfs/dbraw/zinc/06/56/29/563065629.db2.gz	ZVPFRHUDZYLXOW-RUZDIDTESA-N	-1	0	467.529	4.347	1	30		JIEFRM
CCCCCCCc1ccccc1C/C=C/[C@H](SC[C@H]([NH3+])C(=O)[O-])[C@H](O)CCCC(=O)[O-]	ZINC000043274224	563169105	/nfs/dbraw/zinc/16/91/05/563169105.db2.gz	XXBVCWORDAETEX-GZORKJMQSA-N	-1	0	465.656	4.428	1	30		JIEFRM
CCC[C@H](CO)CC[C@@H]1CC#C[C@@H](c2ccccc2)c2cc(O)c(OC)cc2CCC(=O)C(O)=C1[O-]	ZINC000085631566	560067754	/nfs/dbraw/zinc/06/77/54/560067754.db2.gz	UNXJTXDPHDJTRL-DZANHBGZSA-N	-1	0	492.612	4.177	1	30	biogenic,in-vitro	JIEFRM
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@H]1CC3=O)[C@H](C)C(=O)[O-]	ZINC000042851380	560085796	/nfs/dbraw/zinc/08/57/96/560085796.db2.gz	LVFHKUZOQUATIE-HKGWEDDUSA-N	-1	0	486.649	4.338	1	30	biogenic,in-vitro	JIEFRM
CCOC(=O)c1cc(C=NNc2nc3ccccc3[nH]2)c([O-])c(C=[NH+][N-]c2nc3ccccc3[nH]2)c1	ZINC000008399434	562939155	/nfs/dbraw/zinc/93/91/55/562939155.db2.gz	FOHVQKADBDHNSD-BMNRKXRESA-N	-1	0	482.504	4.214	1	30		JIEFRM
COc1cccc([C@@H]2Oc3ccc(OC)cc3C(=O)[C@H]2OC(=O)N=S(=O)([O-])c2ccc(C)cc2)c1	ZINC000013815145	562996214	/nfs/dbraw/zinc/99/62/14/562996214.db2.gz	JOMFZGFUHNEYJM-BJKOFHAPSA-N	-1	0	497.525	4.017	1	30		JIEFRM
COc1cc2c(cc1OC)C(=O)C(=Cc1cc(Br)c([O-])c(Br)c1)C2=O	ZINC000026504927	563029347	/nfs/dbraw/zinc/02/93/47/563029347.db2.gz	HUEKPKWXIHRBBR-UHFFFAOYSA-N	-1	0	468.097	4.397	1	30		JIEFRM
N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCNC(=O)N=S(=O)([O-])c3ccccc3)c2c1	ZINC000029041496	563091738	/nfs/dbraw/zinc/09/17/38/563091738.db2.gz	DIFZTTKFHZJISC-UHFFFAOYSA-N	-1	0	462.506	4.281	1	30		JIEFRM
CC(=O)c1ccc(C=CC(=O)N(CC(=O)[O-])c2ccc(-c3nc4ccc(C#N)cc4n3O)cc2)cc1	ZINC000049034998	563198551	/nfs/dbraw/zinc/19/85/51/563198551.db2.gz	JIBYAXLHXDNUPZ-WLRTZDKTSA-N	-1	0	480.480	4.146	1	30		JIEFRM
CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ncnn2)cc1	ZINC000001553881	562921342	/nfs/dbraw/zinc/92/13/42/562921342.db2.gz	BOAVWPQXLAYBQX-UHFFFAOYSA-N	-1	0	477.612	4.068	1	30		JIEFRM
CCCc1nc(-n2cccc2C(=O)[O-])c(C#N)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000013832359	562999658	/nfs/dbraw/zinc/99/96/58/562999658.db2.gz	UJAOIHCXPGYQKP-UHFFFAOYSA-N	-1	0	478.516	4.092	1	30		JIEFRM
CSc1ccc(-c2ccc(S(=O)(=O)N[C@H](CC#Cc3ccccc3)C(=O)[O-])cc2)cc1	ZINC000013862413	563002782	/nfs/dbraw/zinc/00/27/82/563002782.db2.gz	UMBHCIONUFCHIP-HSZRJFAPSA-N	-1	0	451.569	4.249	1	30		JIEFRM
CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)N1CCc3ccccc3C1)CC(C)(C)CC2	ZINC000028565622	563069510	/nfs/dbraw/zinc/06/95/10/563069510.db2.gz	WVYQOPABODMAJM-UHFFFAOYSA-N	-1	0	491.635	4.069	1	30		JIEFRM
CN(C)S(=O)(=O)c1c(Cl)ccc(NC(=NC#N)Nc2ccccc2OCc2ccccc2)c1[O-]	ZINC000028604008	563071407	/nfs/dbraw/zinc/07/14/07/563071407.db2.gz	WPWBLYBMUDAPNW-UHFFFAOYSA-N	-1	0	499.980	4.236	1	30		JIEFRM
CCCCCCCCCCCCC(=O)N[C@H](COCCC)CO[P@@](=O)([O-])OCCO	ZINC000036144477	563122862	/nfs/dbraw/zinc/12/28/62/563122862.db2.gz	OXDXVQQINVTLHO-HXUWFJFHSA-N	-1	0	453.557	4.335	1	30		JIEFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CCC2	ZINC000040952171	563159814	/nfs/dbraw/zinc/15/98/14/563159814.db2.gz	GEWALNYMQCWWGO-DEOSSOPVSA-N	-1	0	467.447	4.328	1	30		JIEFRM
CCCCCCCc1ccc(C/C=C/[C@H](SC[C@@H]([NH3+])C(=O)[O-])[C@H](O)CCCC(=O)[O-])cc1	ZINC000043274223	563169084	/nfs/dbraw/zinc/16/90/84/563169084.db2.gz	HHUCAPSXGUCQNX-JNTQZJMCSA-N	-1	0	465.656	4.428	1	30		JIEFRM
CCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@@H](CCC(N)=O)C(=O)[O-])cc1	ZINC000043620332	563170843	/nfs/dbraw/zinc/17/08/43/563170843.db2.gz	BPGCEWCMLZBBRV-QHCPKHFHSA-N	-1	0	489.657	4.452	1	30		JIEFRM
CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000044182041	563171856	/nfs/dbraw/zinc/17/18/56/563171856.db2.gz	PYQVIKXUNJUEIP-GOTSBHOMSA-N	-1	0	472.626	4.280	1	30		JIEFRM
CCCCCCCCCCCCCC(=O)NCc1ccc(C(=O)N[C@@H](CC(N)=O)C(=O)[O-])cc1	ZINC000044156970	563171886	/nfs/dbraw/zinc/17/18/86/563171886.db2.gz	YGHFEWNUUXFCMW-QFIPXVFZSA-N	-1	0	475.630	4.062	1	30		JIEFRM
CCC[C@]1([C@H](NC(=O)OCc2ccccc2)C(=O)[O-])OCCc2c1[nH]c1c2c(C#N)ccc1C	ZINC000049067319	563200761	/nfs/dbraw/zinc/20/07/61/563200761.db2.gz	BVGROYCACSFBDQ-BVAGGSTKSA-N	-1	0	461.518	4.296	1	30		JIEFRM
CN(C)CC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3[O-])nc(NC(=O)c3ccco3)c2C#N)c1	ZINC000053243403	563205399	/nfs/dbraw/zinc/20/53/99/563205399.db2.gz	HYCGCNWUUVRFCO-UHFFFAOYSA-N	-1	0	499.502	4.477	1	30		JIEFRM
CO/N=C(\C)CCCCN1c2ccccc2O[C@@H](CCOc2ccccc2CC(=O)[O-])C1=O	ZINC000012358425	562959688	/nfs/dbraw/zinc/95/96/88/562959688.db2.gz	VAYGJVPRZINQDX-HXTHCWADSA-N	-1	0	454.523	4.069	1	30		JIEFRM
CC[C@@H](C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000026172312	563023410	/nfs/dbraw/zinc/02/34/10/563023410.db2.gz	OGXZPPQKOPSYNJ-LEOXJPRUSA-N	-1	0	482.646	4.239	1	30		JIEFRM
Cn1cnc(CC(=O)N2CCC(c3ccc(NC(=O)c4ncc(C#N)[n-]4)c(C4=CCCCC4)c3)CC2)c1	ZINC000035821798	563120602	/nfs/dbraw/zinc/12/06/02/563120602.db2.gz	YVQZJJDQRBMAQM-UHFFFAOYSA-N	-1	0	497.603	4.173	1	30		JIEFRM
Cc1cc([N-]S(=O)(=O)c2ccc(NC=Nc3nc4c(c(C)c3C#N)C(=O)CC(C)(C)C4)cc2)no1	ZINC000045291223	563185115	/nfs/dbraw/zinc/18/51/15/563185115.db2.gz	SYCJUJKWUNDODF-UHFFFAOYSA-N	-1	0	492.561	4.286	1	30		JIEFRM
O=C([N-]CCc1ccccn1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F	ZINC000008686781	562952973	/nfs/dbraw/zinc/95/29/73/562952973.db2.gz	PUMQLVSAPJRKCE-UHFFFAOYSA-N	-1	0	450.223	4.182	3	30		JIEFRM
O=C1c2ccc([N+](=O)[O-])cc2C(=O)/C1=C/c1cc(Br)c([O-])c(Br)c1	ZINC000026507874	563029580	/nfs/dbraw/zinc/02/95/80/563029580.db2.gz	MXMYPBSERJJAEX-QDEBKDIKSA-N	-1	0	453.042	4.288	1	30		JIEFRM
CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccc(F)cc1)CC(C)(C)CC2	ZINC000028565589	563069372	/nfs/dbraw/zinc/06/93/72/563069372.db2.gz	GVAGJAAONUPELO-UHFFFAOYSA-N	-1	0	454.545	4.294	1	30		JIEFRM
CCCC[C@@H](S)C(=O)NC1(C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000033973095	563111476	/nfs/dbraw/zinc/11/14/76/563111476.db2.gz	FYKGXPQHPALQCK-DHIUTWEWSA-N	-1	0	482.646	4.383	1	30		JIEFRM
Cc1ccc(-c2nn(Cc3n[n-]c(=S)n3-c3ccccc3)c(=O)n2N=Cc2ccc(F)cc2)cc1	ZINC000043077524	563166805	/nfs/dbraw/zinc/16/68/05/563166805.db2.gz	CWLCQSDLZDBBFF-JFLMPSFJSA-N	-1	0	485.548	4.333	1	30		JIEFRM
CN(C)S(=O)(=O)c1ccc(-c2ccc(NC(=O)c3ncc(C#N)[n-]3)c(C3=CCCCC3)c2)cc1	ZINC000053296058	563205670	/nfs/dbraw/zinc/20/56/70/563205670.db2.gz	XIZZKVZLFMDEDB-UHFFFAOYSA-N	-1	0	475.574	4.408	1	30		JIEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCc2cc(Br)ccc21	ZINC000013444305	562963972	/nfs/dbraw/zinc/96/39/72/562963972.db2.gz	STCPANYJWPVHTG-SBHAEUEKSA-N	-1	0	487.419	4.318	1	30		JIEFRM
[O-]c1c(I)cc(/C=N/Oc2ccccc2)cc1I	ZINC000013610901	562979346	/nfs/dbraw/zinc/97/93/46/562979346.db2.gz	UCWKFVGEXQRLSG-LZYBPNLTSA-N	-1	0	465.028	4.014	1	30		JIEFRM
COc1ccc(CNc2nnc(N3CCC(C(=O)[O-])CC3)c3ccc(C#N)cc32)cc1Cl	ZINC000013834362	563001002	/nfs/dbraw/zinc/00/10/02/563001002.db2.gz	LDUMNUMJBZVQGF-UHFFFAOYSA-N	-1	0	451.914	4.077	1	30		JIEFRM
COc1ccc(C(=O)/C(Cc2ccc(NC(C)=O)cc2)=C(\C(=O)[O-])c2ccc3c(c2)OCO3)cc1	ZINC000026015998	563021867	/nfs/dbraw/zinc/02/18/67/563021867.db2.gz	OCUILRUINFKWQH-LVWGJNHUSA-N	-1	0	473.481	4.346	1	30		JIEFRM
CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCC2	ZINC000027331698	563043191	/nfs/dbraw/zinc/04/31/91/563043191.db2.gz	PAKVCZYVTVITSB-FQEVSTJZSA-N	-1	0	464.543	4.439	1	30		JIEFRM
N#Cc1cncc([C@H](CC(=O)[O-])n2ccc3cc(OCCc4ccc5c(n4)NCCC5)ccc32)c1	ZINC000028473186	563065606	/nfs/dbraw/zinc/06/56/06/563065606.db2.gz	ZVPFRHUDZYLXOW-VWLOTQADSA-N	-1	0	467.529	4.347	1	30		JIEFRM
O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)C[C@@H](S)Cc1ccccc1	ZINC000029545765	563105946	/nfs/dbraw/zinc/10/59/46/563105946.db2.gz	NAAWHTFUWQMDMG-PZUNEJSGSA-N	-1	0	463.599	4.294	1	30		JIEFRM
CC[C@H](Sc1nc(-c2cccc(OC)c2)c(C#N)c(=O)[n-]1)C(=O)Nc1ccc(C(C)=O)cc1	ZINC000040566783	563145838	/nfs/dbraw/zinc/14/58/38/563145838.db2.gz	IMKQISNVNXIKPN-FQEVSTJZSA-N	-1	0	462.531	4.029	1	30		JIEFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(C(C)C)C2=C1C(=O)CC(C)(C)C2	ZINC000040894100	563153613	/nfs/dbraw/zinc/15/36/13/563153613.db2.gz	CMZFNIGZPFYNRY-HSZRJFAPSA-N	-1	0	461.484	4.168	1	30		JIEFRM
CN(C)c1ccc(C=Nn2c(=S)[n-]nc2-c2ccc(S(=O)(=O)c3ccccc3)cc2)cc1	ZINC000043010757	563164059	/nfs/dbraw/zinc/16/40/59/563164059.db2.gz	CLZQLCNTHLVAOY-LFVJCYFKSA-N	-1	0	463.588	4.389	1	30		JIEFRM
O=C([N-]S(=O)(=O)c1cccs1)[C@@H]1Cc2ccccc2N1S(=O)(=O)c1ccc2ccccc2c1	ZINC000045334600	563189473	/nfs/dbraw/zinc/18/94/73/563189473.db2.gz	ZCNIWSYEZSZTOD-NRFANRHFSA-N	-1	0	498.607	4.367	1	30		JIEFRM
O=C(NCCCC/N=C/c1cc(Br)cc(Br)c1[O-])c1ccccc1O	ZINC000045365365	563192947	/nfs/dbraw/zinc/19/29/47/563192947.db2.gz	RGQIWAWITLVOOT-SRZZPIQSSA-N	-1	0	470.161	4.252	1	30		JIEFRM
Cn1cncc1[C@H](OCc1ccc(C#N)cc1[N-]S(=O)(=O)c1cccs1)c1ccc(C#N)cc1	ZINC000013559220	562974690	/nfs/dbraw/zinc/97/46/90/562974690.db2.gz	GOWYQYXITBPMTO-XMMPIXPASA-N	-1	0	489.582	4.332	1	30		JIEFRM
CC(C)c1cccc(C(C)C)c1NC([O-])=NS(=O)(=O)N(C[C@@H]1CCCO1)C[C@@H]1CCCO1	ZINC000013747407	562988341	/nfs/dbraw/zinc/98/83/41/562988341.db2.gz	DHXMNCNMFKLDSV-OALUTQOASA-N	-1	0	467.632	4.164	1	30		JIEFRM
C=CC(C)(C)c1[nH]c2c(cc(CC=C(C)C)cc2CC=C(C)C)c1/C=c1\[n-]c(=O)c(=C)[nH]c1=O	ZINC000014722653	563006350	/nfs/dbraw/zinc/00/63/50/563006350.db2.gz	VSBQPALPNZDMGB-JLPGSUDCSA-N	-1	0	457.618	4.265	1	30		JIEFRM
CC(C)C[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000026159008	563022669	/nfs/dbraw/zinc/02/26/69/563022669.db2.gz	VSWMKFWTWGIJGV-GOTSBHOMSA-N	-1	0	482.646	4.239	1	30		JIEFRM
CCOC(=O)Nc1cc(N[C@@H](/C(=N/[O-])c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(N)n1	ZINC000027203953	563041506	/nfs/dbraw/zinc/04/15/06/563041506.db2.gz	ZRHMKEWLAZQYFP-QPMDJBEASA-N	-1	0	450.455	4.172	1	30		JIEFRM
CCCCCCCCCCCCC(=O)N[C@@H](COCCC)CO[P@@](=O)([O-])OCCO	ZINC000036144475	563122795	/nfs/dbraw/zinc/12/27/95/563122795.db2.gz	OXDXVQQINVTLHO-FQEVSTJZSA-N	-1	0	453.557	4.335	1	30		JIEFRM
CC[C@H](O)[C@H](C)/C=C/C=C/[C@H](O)C[C@@H]1C=C[C@@H]2C[C@H](C)C[C@H](C)[C@@H]2[C@@]1(C)C(=O)C1=C([O-])CNC1=O	ZINC000040682922	563147390	/nfs/dbraw/zinc/14/73/90/563147390.db2.gz	UMKOZLXBYGWNCI-OYDRVIEISA-N	-1	0	485.665	4.259	1	30		JIEFRM
O=C1[N-]C(=O)[C@@](CC#Cc2ccc(Cl)cc2)(S(=O)(=O)c2ccc3ccccc3c2)S1	ZINC000026028086	563022115	/nfs/dbraw/zinc/02/21/15/563022115.db2.gz	PGKDODHXHDSBBX-JOCHJYFZSA-N	-1	0	455.944	4.388	1	30		JIEFRM
O=C([O-])[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)C[C@@H](S)Cc1ccccc1	ZINC000029545768	563105910	/nfs/dbraw/zinc/10/59/10/563105910.db2.gz	NAAWHTFUWQMDMG-ZKMPZPQNSA-N	-1	0	463.599	4.294	1	30		JIEFRM
Cc1cc(S(=O)([O-])=NC(=O)Nc2ncc(Br)s2)sc1-c1ccc(F)nc1	ZINC000045336340	563190241	/nfs/dbraw/zinc/19/02/41/563190241.db2.gz	GFHDZJKEYHPWMJ-UHFFFAOYSA-N	-1	0	477.362	4.191	1	30		JIEFRM
C[C@@H]1C[C@H]2[C@@](C)(CC[C@]3(C)C4=CC(=O)c5c(C(=O)[O-])c(O)c(O)cc5[C@]4(C)CC[C@@]23C)[C@H](O)C1=O	ZINC000003974908	562931268	/nfs/dbraw/zinc/93/12/68/562931268.db2.gz	YFWQVKBPDWOEPV-RXCCNZMWSA-N	-1	0	482.573	4.369	1	30		JIEFRM
CO/N=C(\C)CCCCN1c2ccccc2O[C@H](CCOc2ccccc2CC(=O)[O-])C1=O	ZINC000012358424	562959663	/nfs/dbraw/zinc/95/96/63/562959663.db2.gz	VAYGJVPRZINQDX-ZCBHOAFYSA-N	-1	0	454.523	4.069	1	30		JIEFRM
O=C1[N-]C(=O)[C@](CC#Cc2ccc(C(F)(F)F)cc2)(S(=O)(=O)c2ccc(Cl)cc2)S1	ZINC000026027183	563022170	/nfs/dbraw/zinc/02/21/70/563022170.db2.gz	ZUSBTLPGVCGEIO-SFHVURJKSA-N	-1	0	473.881	4.254	1	30		JIEFRM
O=C1c2nc(-c3ccccn3)[n-]c2C(=O)C(Nc2ccc(I)cc2)=C1Cl	ZINC000026164527	563022906	/nfs/dbraw/zinc/02/29/06/563022906.db2.gz	CGQVBYLCRCVBQQ-UHFFFAOYSA-N	-1	0	476.661	4.018	1	30		JIEFRM
O=S(=O)(N=C([S-])Nc1ccc(Cl)cc1)c1cc(S(=O)(=O)c2ccccc2)cs1	ZINC000026384192	563026914	/nfs/dbraw/zinc/02/69/14/563026914.db2.gz	XACGCJQYCJBJAP-UHFFFAOYSA-N	-1	0	473.022	4.321	1	30		JIEFRM
C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)[O-])cc2)c(Cl)c1Cl	ZINC000040933937	563157054	/nfs/dbraw/zinc/15/70/54/563157054.db2.gz	NXALSYFWECQYBX-UHFFFAOYSA-N	-1	0	458.319	4.407	1	30		JIEFRM
C/C(=N\OCCOc1ccc(C[C@@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2ccccc2)cn1	ZINC000027211531	563042042	/nfs/dbraw/zinc/04/20/42/563042042.db2.gz	SKFBHBYQZHUEME-TUJXVDMFSA-N	-1	0	461.543	4.462	1	30		JIEFRM
Nc1nc(N)c2nc(CN3c4ccccc4C=Cc4c(C#CCCCC(=O)[O-])cccc43)cnc2n1	ZINC000028465278	563064922	/nfs/dbraw/zinc/06/49/22/563064922.db2.gz	BAGQIJPKNANUQO-UHFFFAOYSA-N	-1	0	477.528	4.013	1	30		JIEFRM
COc1ccc(C(=O)/C(Cc2ccc3c(c2)OCO3)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1	ZINC000029472084	563104624	/nfs/dbraw/zinc/10/46/24/563104624.db2.gz	LYHDVSBPDMEDBF-NKFKGCMQSA-N	-1	0	474.494	4.392	1	30		JIEFRM
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)[O-])[C@H]3CCC/C(=N/OC(C)(C)C)C3)cc2)cc1	ZINC000029570500	563107761	/nfs/dbraw/zinc/10/77/61/563107761.db2.gz	DHMHJSLNCAYKRH-IDJKFEJTSA-N	-1	0	488.606	4.455	1	30		JIEFRM
NC(=NN1CCOCC1)c1c(=O)[n-]sc1Nc1ccc(Oc2cc(Cl)ccc2Cl)cc1	ZINC000034802665	563116186	/nfs/dbraw/zinc/11/61/86/563116186.db2.gz	IJORGGQZMMIYIS-UHFFFAOYSA-N	-1	0	480.377	4.232	1	30		JIEFRM
C=CCN1C(=S)S/C(=C/C=C2\Sc3ccccc3N2CCCS(=O)(=O)[O-])C1=S	ZINC000040393154	563138278	/nfs/dbraw/zinc/13/82/78/563138278.db2.gz	NYMYOZAOTKGZHE-MICXRRPDSA-N	-1	0	470.688	4.449	1	30		JIEFRM
C=C(CC[C@@H](C)[C@H]1CC[C@H]2C3=C(C(=O)[C@H](O)[C@@]21C)[C@@]1(C)CC[C@@H](O)[C@@H](C)[C@@H]1CC3=O)[C@H](C)C(=O)[O-]	ZINC000042851383	563162857	/nfs/dbraw/zinc/16/28/57/563162857.db2.gz	LVFHKUZOQUATIE-KEBSMKNNSA-N	-1	0	486.649	4.338	1	30	in-vitro	JIEFRM
CS(=O)(=O)[N-]C(=O)c1c(-c2ccc[nH]c2=O)c2c(ccc3ccoc32)n1Cc1cc(F)ccc1F	ZINC000043196430	563168320	/nfs/dbraw/zinc/16/83/20/563168320.db2.gz	JPUQSYPRRWHNPK-UHFFFAOYSA-N	-1	0	497.479	4.334	1	30		JIEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@@H]1CCc2cc(Br)ccc21	ZINC000001908517	562924188	/nfs/dbraw/zinc/92/41/88/562924188.db2.gz	STCPANYJWPVHTG-DYXWJJEUSA-N	-1	0	487.419	4.318	1	30		JIEFRM
CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)NC)cc1	ZINC000003959361	562930960	/nfs/dbraw/zinc/93/09/60/562930960.db2.gz	MZCNGMLINNESBZ-UHFFFAOYSA-N	-1	0	466.625	4.322	1	30		JIEFRM
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)[C@@H](S)CCc1ccccc1	ZINC000013861159	563002397	/nfs/dbraw/zinc/00/23/97/563002397.db2.gz	UOYLYUUXHAMKKO-SDHOMARFSA-N	-1	0	463.599	4.294	1	30		JIEFRM
CC(C)(C)Cn1c(Cc2ccc([N-]S(=O)(=O)CC(F)(F)F)cc2)cc2cnc(C#N)nc21	ZINC000028958229	563088656	/nfs/dbraw/zinc/08/86/56/563088656.db2.gz	SSEVORDVTHEORU-UHFFFAOYSA-N	-1	0	465.501	4.244	1	30		JIEFRM
C#CCCOC(=O)Nc1ccc2c(c1)sc1cc(S(=O)(=O)N[C@H](C(=O)[O-])C(C)C)ccc12	ZINC000043061402	563165816	/nfs/dbraw/zinc/16/58/16/563165816.db2.gz	BHJRCMPVJFWSEN-FQEVSTJZSA-N	-1	0	474.560	4.014	1	30		JIEFRM
CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@@H]1C(=O)[O-]	ZINC000044182037	563171889	/nfs/dbraw/zinc/17/18/89/563171889.db2.gz	PYQVIKXUNJUEIP-XZOQPEGZSA-N	-1	0	472.626	4.280	1	30		JIEFRM
O=C([N-]S(=O)(=O)c1cccs1)[C@H]1Cc2ccccc2N1S(=O)(=O)c1ccc2ccccc2c1	ZINC000045334598	563189507	/nfs/dbraw/zinc/18/95/07/563189507.db2.gz	ZCNIWSYEZSZTOD-OAQYLSRUSA-N	-1	0	498.607	4.367	1	30		JIEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@H]1CCc2cc(Br)ccc21	ZINC000003817598	562929037	/nfs/dbraw/zinc/92/90/37/562929037.db2.gz	STCPANYJWPVHTG-ZJOUEHCJSA-N	-1	0	487.419	4.318	1	30		JIEFRM
CSc1ccc2c(c1)CC[C@@H]2[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013444245	562963885	/nfs/dbraw/zinc/96/38/85/562963885.db2.gz	VDSMHDIVRBRETF-VWPQPMDRSA-N	-1	0	454.617	4.278	1	30		JIEFRM
N#Cc1ccc(NC(=S)c2cccc(S(=O)(=O)N3CCc4cc(Cl)ccc43)c2)c(C(=O)[O-])c1	ZINC000028819167	563080431	/nfs/dbraw/zinc/08/04/31/563080431.db2.gz	AETJZJGKGPIHBT-UHFFFAOYSA-N	-1	0	497.985	4.449	1	30		JIEFRM
CC(C)[C@@H](NS(=O)(=O)c1ccc(C#Cc2ccc(Oc3ccccc3)cc2)s1)C(=O)[O-]	ZINC000029415166	563103598	/nfs/dbraw/zinc/10/35/98/563103598.db2.gz	SDUKSXDVVHERIX-JOCHJYFZSA-N	-1	0	455.557	4.328	1	30		JIEFRM
CC[C@@H](C)C(=O)C1=C([O-])[C@]2(C[C@H]3[C@H](CC[C@@]3(C)O)[C@](C)(O)C2)C(=O)[C@](C)(CC=C(C)C)C1=O	ZINC000040892080	563153292	/nfs/dbraw/zinc/15/32/92/563153292.db2.gz	QCZFZWDBZKCYMB-JHXZHSERSA-N	-1	0	460.611	4.237	1	30		JIEFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(C2CCC2)C2=C1C(=O)CC(C)(C)C2	ZINC000040897723	563154135	/nfs/dbraw/zinc/15/41/35/563154135.db2.gz	QQOJWKYNRIHJHJ-DEOSSOPVSA-N	-1	0	473.495	4.312	1	30		JIEFRM
O=C1C=C(NCCc2cc(Br)c([O-])c(Br)c2)C(=O)c2ncccc21	ZINC000001642928	562922192	/nfs/dbraw/zinc/92/21/92/562922192.db2.gz	VTOWHMMNCQGARC-DEDYPNTBSA-N	-1	0	452.102	4.091	1	30		JIEFRM
C=CC(C)(C)c1[nH]c2ccc(CC=C(C)C)c(CC=C(C)C)c2c1/C=c1\[n-]c(=O)c(=C)[nH]c1=O	ZINC000013411236	562962351	/nfs/dbraw/zinc/96/23/51/562962351.db2.gz	HPZFXKBNCMYWKJ-JLPGSUDCSA-N	-1	0	457.618	4.265	1	30		JIEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@H]1CCc2cc(Br)ccc21	ZINC000013444336	562963936	/nfs/dbraw/zinc/96/39/36/562963936.db2.gz	STCPANYJWPVHTG-ZVDOUQERSA-N	-1	0	487.419	4.318	1	30		JIEFRM
CSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](CC#Cc3ccccc3)C(=O)[O-])cc2)cc1	ZINC000013862412	563002790	/nfs/dbraw/zinc/00/27/90/563002790.db2.gz	UMBHCIONUFCHIP-QHCPKHFHSA-N	-1	0	451.569	4.249	1	30		JIEFRM
C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2ccccc2)nc1	ZINC000013908743	563004497	/nfs/dbraw/zinc/00/44/97/563004497.db2.gz	NQMQRRVMTPZWOL-ZVMZLPNLSA-N	-1	0	461.543	4.462	1	30		JIEFRM
CC#CC[C@@H](C)[C@H](O)/C=C/[C@H]1[C@H](O)C[C@]2(CCC#CCCCO)C/C(=C\CCCC(=O)[O-])C[C@H]12	ZINC000027518061	563044537	/nfs/dbraw/zinc/04/45/37/563044537.db2.gz	LRIIDJKIQNAMRV-WGVMGHLHSA-N	-1	0	470.650	4.468	1	30		JIEFRM
CCOC(=O)c1c2c(sc1NC(=O)[N-]S(=O)(=O)c1ccc(C)cc1)CC(C)(C)CC2	ZINC000028565166	563069350	/nfs/dbraw/zinc/06/93/50/563069350.db2.gz	GXZDJVXLCLROKM-UHFFFAOYSA-N	-1	0	450.582	4.463	1	30		JIEFRM
COc1ccc(-c2ccc(S(=O)(=O)N[C@H](C(=O)[O-])[C@H]3CCC/C(=N/OC(C)(C)C)C3)cc2)cc1	ZINC000029570497	563107748	/nfs/dbraw/zinc/10/77/48/563107748.db2.gz	DHMHJSLNCAYKRH-FSWWVICYSA-N	-1	0	488.606	4.455	1	30		JIEFRM
C=C(CC)C(=O)c1ccc(OCC(=O)Nc2nc(/C(=N\OC)C(=O)[O-])cs2)c(Cl)c1Cl	ZINC000040410119	563140644	/nfs/dbraw/zinc/14/06/44/563140644.db2.gz	VNTXQJKUJXSTBH-LFVJCYFKSA-N	-1	0	486.333	4.051	1	30		JIEFRM
N#Cc1c(=O)n(CC(=O)[O-])c(C2CCCCC2)nc1SCc1ccc(Br)cc1F	ZINC000003785478	562927930	/nfs/dbraw/zinc/92/79/30/562927930.db2.gz	FJDCCLMNSOPZEA-UHFFFAOYSA-N	-1	0	480.359	4.441	1	30		JIEFRM
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)[C@H](S)CCc1ccccc1	ZINC000013861162	563002352	/nfs/dbraw/zinc/00/23/52/563002352.db2.gz	UOYLYUUXHAMKKO-DSNGMDLFSA-N	-1	0	463.599	4.294	1	30		JIEFRM
C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2cccnc2)cc1	ZINC000013908738	563004454	/nfs/dbraw/zinc/00/44/54/563004454.db2.gz	YAZFIPQSBZHREQ-ZVMZLPNLSA-N	-1	0	461.543	4.462	1	30		JIEFRM
CCOC(=O)Nc1cc(N[C@H](/C(=N/[O-])c2ccccc2)c2ccccc2)c([N+](=O)[O-])c(N)n1	ZINC000027203959	563041501	/nfs/dbraw/zinc/04/15/01/563041501.db2.gz	ZRHMKEWLAZQYFP-GICFLYKWSA-N	-1	0	450.455	4.172	1	30		JIEFRM
COc1ccc2c(c1)c(Oc1ccc([N+](=O)[O-])cc1)c(C(=O)Nc1nnn[n-]1)n2-c1ccccc1	ZINC000028767484	563078840	/nfs/dbraw/zinc/07/88/40/563078840.db2.gz	JTRCKKLLOXNKHW-UHFFFAOYSA-N	-1	0	471.433	4.489	1	30		JIEFRM
Cc1ccc(/C=C2\CN(C(=O)CCSCCS(=O)(=O)[O-])C/C(=C\c3ccc(C)cc3)C2=O)cc1	ZINC000040379544	563137238	/nfs/dbraw/zinc/13/72/38/563137238.db2.gz	ZBTYBOWOPOOMEM-DFEHQXHXSA-N	-1	0	499.654	4.193	1	30		JIEFRM
O=[N+]([O-])c1cccc(C=Nn2c(=S)[n-]nc2-c2ccc(S(=O)(=O)c3ccccc3)cc2)c1	ZINC000043015811	563164566	/nfs/dbraw/zinc/16/45/66/563164566.db2.gz	BETPNCRMLQLRFI-HYARGMPZSA-N	-1	0	465.516	4.231	1	30		JIEFRM
CC1(C)[C@H](O)CC[C@@]2(C)[C@H]1CC[C@]1(C)[C@@H]2C(=O)C=C2[C@@]3(O)C[C@@](O)(C(=O)[O-])CC[C@]3(C)CC[C@]21C	ZINC000085508488	291521271	/nfs/dbraw/zinc/52/12/71/291521271.db2.gz	DQJMQSQDWCQFBD-AEPIRSOQSA-N	-1	0	488.665	4.252	1	30	biogenic,in-vitro	JIEFRM
Cc1ccc(-c2c(C#N)c(-c3ccccc3)n([N-]S(=O)(=O)c3ccccc3)c(=O)c2C#N)cc1	ZINC000001650958	562922454	/nfs/dbraw/zinc/92/24/54/562922454.db2.gz	LZPPSUXCFLHKPC-UHFFFAOYSA-N	-1	0	466.522	4.166	1	30		JIEFRM
CC[C@@H]1[C@H](C)C[C@@H]2[C@H]3C[C@H]4CCC(=O)C5=C([O-])[C@H](CCCNC(=O)/C=C\C[C@@H]4[C@H]3C=C[C@@H]12)NC5=O	ZINC000017654567	563014280	/nfs/dbraw/zinc/01/42/80/563014280.db2.gz	CZBTXCKFBGYGBV-BCKBVVFBSA-N	-1	0	480.649	4.239	1	30		JIEFRM
CC[C@H](C)[C@H](S)C(=O)NC1(C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)[O-])CCCC1	ZINC000026172317	563023386	/nfs/dbraw/zinc/02/33/86/563023386.db2.gz	OGXZPPQKOPSYNJ-TZYHBYERSA-N	-1	0	482.646	4.239	1	30		JIEFRM
N#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)c4ccc[n+]([O-])c4)CC3)cc2C2=CCCCC2)[n-]1	ZINC000038270374	563133757	/nfs/dbraw/zinc/13/37/57/563133757.db2.gz	ZKTXNDLMIQBAIK-UHFFFAOYSA-N	-1	0	496.571	4.144	1	30		JIEFRM
O=C([O-])[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)[C@H](S)CCc1ccccc1	ZINC000013861161	563002404	/nfs/dbraw/zinc/00/24/04/563002404.db2.gz	UOYLYUUXHAMKKO-CCDWMCETSA-N	-1	0	463.599	4.294	1	30		JIEFRM
N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(Br)c2[O-])cn1	ZINC000026166321	563023043	/nfs/dbraw/zinc/02/30/43/563023043.db2.gz	ZYUQYRYRZFMDJK-UHFFFAOYSA-N	-1	0	450.296	4.013	1	30		JIEFRM
C/C(=N\OCCOc1ccc(C[C@H]2SC(=O)[N-]C2=O)cc1)c1ccc(-c2ccccc2)cn1	ZINC000027211534	563042009	/nfs/dbraw/zinc/04/20/09/563042009.db2.gz	SKFBHBYQZHUEME-ZVMZLPNLSA-N	-1	0	461.543	4.462	1	30		JIEFRM
CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1ccc(C#N)cc1)CC(C)(C)CC2	ZINC000028565203	563069362	/nfs/dbraw/zinc/06/93/62/563069362.db2.gz	GPEYHWQPZHXNKL-UHFFFAOYSA-N	-1	0	461.565	4.026	1	30		JIEFRM
CN1CCN(N=C(N)c2c(=O)[n-]sc2Nc2ccc(Oc3cc(Cl)ccc3Cl)cc2)CC1	ZINC000034802649	563116094	/nfs/dbraw/zinc/11/60/94/563116094.db2.gz	SLMHAJUPXRCWGQ-UHFFFAOYSA-N	-1	0	493.420	4.147	1	30		JIEFRM
COc1ccc(CC[C@@]2(C3CCCC3)CC(=O)C(Sc3nnnn3C)=C([O-])O2)cc1Cl	ZINC000038147926	563131888	/nfs/dbraw/zinc/13/18/88/563131888.db2.gz	PGNDTIOWVGUQAU-NRFANRHFSA-N	-1	0	464.975	4.243	1	30		JIEFRM
CCCCCCCc1cccc(C/C=C/[C@H](SC[C@H]([NH3+])C(=O)[O-])[C@H](O)CCCC(=O)[O-])c1	ZINC000043278962	563169161	/nfs/dbraw/zinc/16/91/61/563169161.db2.gz	UKJRXQCQNQVMFR-QJDKBEHQSA-N	-1	0	465.656	4.428	1	30		JIEFRM