smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(Nc1ccc(F)cc1)[C@@]12C[C@@H]1/C(=N\[O-])c1ccccc1O2	ZINC000066258520	184399448	/nfs/dbraw/zinc/39/94/48/184399448.db2.gz	BVEWFTIBKOIQJC-VHMUTBNBSA-N	-1	0	312.300	2.794	1	30		DFEFRM
C=C1[C@H]2C[C@@]3(CC[C@H]4[C@H](C(=O)[O-])C[C@@H](O)C[C@@]4(C)[C@@H]3CC2)[C@@H]1O	ZINC000040584885	183106086	/nfs/dbraw/zinc/10/60/86/183106086.db2.gz	YRHWUYVCCPXYMB-KCAJBWTJSA-N	-1	0	320.429	2.592	1	30		DFEFRM
C=C1C(=O)c2c(O)c(CC=C(C)C)c([O-])cc2C(=O)C1OC	ZINC000014815265	560226569	/nfs/dbraw/zinc/22/65/69/560226569.db2.gz	DZMXLHINHRMDEG-UHFFFAOYSA-N	-1	0	302.326	2.906	1	30	in-vitro	DFEFRM
Cc1cc(C#Cc2ccc(CCC(=O)[O-])cc2)nc(Cl)n1	ZINC000072116621	191037372	/nfs/dbraw/zinc/03/73/72/191037372.db2.gz	BNLHRAHBMGBALX-UHFFFAOYSA-N	-1	0	300.745	2.855	1	30		DFEFRM
O=C(C=C([O-])c1ccc(Cc2ccc(F)cc2)o1)c1nc[nH]n1	ZINC000101028639	581101894	/nfs/dbraw/zinc/10/18/94/581101894.db2.gz	CDYHELXJYXKKRC-JYRVWZFOSA-N	-1	0	313.288	2.909	1	30		DFEFRM
C=CCOc1ccc2c(C)c(CCC(=O)[O-])c(=O)oc2c1C	ZINC000095572309	185380486	/nfs/dbraw/zinc/38/04/86/185380486.db2.gz	DMKBEJHYGLZMRR-UHFFFAOYSA-N	-1	0	302.326	2.992	1	30		DFEFRM
COc1c(CC2=N[S@](=O)O[N-]2)cc(Cl)c2ccccc21	ZINC000034347642	182731478	/nfs/dbraw/zinc/73/14/78/182731478.db2.gz	ZHRKNKOPKDYXFF-FQEVSTJZSA-N	-1	0	310.762	2.556	1	30		DFEFRM
C=C(C)Cn1c(COc2ccccc2)nnc1SCC(=O)[O-]	ZINC000004851422	181163191	/nfs/dbraw/zinc/16/31/91/181163191.db2.gz	NZVQSEPRNJZLRT-UHFFFAOYSA-N	-1	0	319.386	2.610	3	30		DFEFRM
N#C[C@H](C(=O)[O-])[C@H]1c2ccccc2N(Cc2ccccc2)C1=O	ZINC000100785373	193804202	/nfs/dbraw/zinc/80/42/02/193804202.db2.gz	MPAKLVVWDVUEFG-GOEBONIOSA-N	-1	0	306.321	2.541	1	30		DFEFRM
O=C(Nc1ccc(F)cc1)[C@]12C[C@H]1/C(=N\[O-])c1ccccc1O2	ZINC000066258519	184399348	/nfs/dbraw/zinc/39/93/48/184399348.db2.gz	BVEWFTIBKOIQJC-HFQSWYCISA-N	-1	0	312.300	2.794	1	30		DFEFRM
Cc1cnc(Cl)nc1C#Cc1ccc(CCC(=O)[O-])cc1	ZINC000072116785	191039521	/nfs/dbraw/zinc/03/95/21/191039521.db2.gz	WUGTZEYJRXUQPX-UHFFFAOYSA-N	-1	0	300.745	2.855	1	30		DFEFRM
CC(C=C[C@]1(O)C(C)=CC(=O)C[C@@]1(C)C(F)(F)F)=CC(=O)[O-]	ZINC000026672031	182449685	/nfs/dbraw/zinc/44/96/85/182449685.db2.gz	YTKWREVWVRILSP-UJJMOODCSA-N	-1	0	318.291	2.792	1	30		DFEFRM
O=[S@@]1N=C(Cc2ccc3c(cccc3C(F)(F)F)c2)[N-]O1	ZINC000034347649	182731224	/nfs/dbraw/zinc/73/12/24/182731224.db2.gz	FVOQTFJKCZGTLV-OAQYLSRUSA-N	-1	0	314.288	2.913	1	30		DFEFRM
CC(=O)c1ccc(N=Nc2c([O-])c3ccccc3n(C)c2=O)cc1	ZINC000096910604	185390936	/nfs/dbraw/zinc/39/09/36/185390936.db2.gz	GLTGLKONSFDCHG-SILNSSARSA-N	-1	0	321.336	2.516	1	30		DFEFRM
C=CCN1C(=O)[C@@H](CC(=O)[O-])S/C1=N\c1ccc(C)cc1	ZINC000057537251	184041480	/nfs/dbraw/zinc/04/14/80/184041480.db2.gz	KEJLQOGMDMQCGN-KXEGMRRWSA-N	-1	0	304.371	2.587	1	30		DFEFRM
CC(C)(C)NC(=O)[C@]1(C)OC([O-])=C(CCc2ccccc2)C1=O	ZINC000100865559	193805280	/nfs/dbraw/zinc/80/52/80/193805280.db2.gz	VYZNRXORPKTBLT-GOSISDBHSA-N	-1	0	317.385	2.662	1	30		DFEFRM
CC1=C(C)[C@@]2(C#N)C(=O)[N-]C(=O)[C@@]2(C#N)[C@H](c2ccccc2)O1	ZINC000096336787	281664878	/nfs/dbraw/zinc/66/48/78/281664878.db2.gz	CAEGORYZOAKZTC-RRQGHBQHSA-N	-1	0	307.309	2.568	2	30		DFEFRM
CCOC(=O)C(CCCC(=O)[O-])N=Nc1cccc(Cl)c1	ZINC000082153115	192362141	/nfs/dbraw/zinc/36/21/41/192362141.db2.gz	YKJZJCLDDBLBFS-ATVHPVEESA-N	-1	0	312.753	2.926	1	30		DFEFRM
N#Cc1c(=O)[n-]c(NC2CCCCCC2)nc1-c1cccnc1	ZINC000003649622	181043326	/nfs/dbraw/zinc/04/33/26/181043326.db2.gz	NQYKTGXVMIYDFK-UHFFFAOYSA-N	-1	0	309.373	2.838	1	30		DFEFRM
C[C@@H](Sc1nc(N)c(C#N)c(-c2ccccc2)c1C#N)C(=O)[O-]	ZINC000022866488	182338427	/nfs/dbraw/zinc/33/84/27/182338427.db2.gz	CXTPBSNRYWWSHE-SECBINFHSA-N	-1	0	324.365	2.639	2	30		DFEFRM
CC(C)[C@@H](NC(=O)[C@H](CS)[C@@H](C)c1ccccc1)C(=O)[O-]	ZINC000026024025	182429002	/nfs/dbraw/zinc/42/90/02/182429002.db2.gz	JAAZJNRRIZXSHL-IACUBPJLSA-N	-1	0	309.431	2.562	1	30		DFEFRM
Cn1c(C(=O)n2[n-]c(=O)c3cc(C#N)ccc32)cc2ccccc21	ZINC000040846019	183140728	/nfs/dbraw/zinc/14/07/28/183140728.db2.gz	NGTQCGNWXJNERB-UHFFFAOYSA-N	-1	0	316.320	2.794	1	30		DFEFRM
C=CC[C@H]1CC(C(=O)[O-])=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O	ZINC000013860568	181907271	/nfs/dbraw/zinc/90/72/71/181907271.db2.gz	QXQVYWNPLQQTFJ-APHBMKBZSA-N	-1	0	309.406	2.672	1	30		DFEFRM
Cc1ccc(-c2c(C#N)c(N)nc(SCC(=O)[O-])c2C#N)cc1	ZINC000022866465	182338519	/nfs/dbraw/zinc/33/85/19/182338519.db2.gz	BDBFMUUWEREORH-UHFFFAOYSA-N	-1	0	324.365	2.559	2	30		DFEFRM
O=C([O-])[C@@H](O)CCCCCCC#C/C=C\C#Cc1ccco1	ZINC000043207328	183344300	/nfs/dbraw/zinc/34/43/00/183344300.db2.gz	OOLNKRZDBHYTLE-WVRJYTFGSA-N	-1	0	300.354	2.977	1	30		DFEFRM
Cn1c(=O)c(N=Nc2ccc(Cl)cc2)c([O-])c2ccccc21	ZINC000096910618	185390909	/nfs/dbraw/zinc/39/09/09/185390909.db2.gz	PATWLAKDMRLOHL-RGEXLXHISA-N	-1	0	313.744	2.967	1	30		DFEFRM
CN(C(=O)[C@]12C[C@H]1/C(=N\[O-])c1ccccc1O2)c1ccccc1	ZINC000003946641	181058944	/nfs/dbraw/zinc/05/89/44/181058944.db2.gz	OXCHNAWHIAXEFF-QMQOJDGPSA-N	-1	0	308.337	2.679	1	30		DFEFRM
Cc1ncccc1C#Cc1cc(Cl)ccc1OCC(=O)[O-]	ZINC000073196595	191289999	/nfs/dbraw/zinc/28/99/99/191289999.db2.gz	NFUCTZFQQBTDRX-UHFFFAOYSA-N	-1	0	301.729	2.907	1	30		DFEFRM
COc1cccc(-c2cc(-c3cccnc3)c(C#N)c(=O)[n-]2)c1	ZINC000006297901	181326992	/nfs/dbraw/zinc/32/69/92/181326992.db2.gz	ISBIZBWNJJCIBG-UHFFFAOYSA-N	-1	0	303.321	2.984	1	30		DFEFRM
N#C[C@@H](C(=O)[O-])[C@H]1c2ccccc2N(Cc2ccccc2)C1=O	ZINC000013494094	181856286	/nfs/dbraw/zinc/85/62/86/181856286.db2.gz	MPAKLVVWDVUEFG-GDBMZVCRSA-N	-1	0	306.321	2.541	1	30		DFEFRM
N#Cc1ccc(NC(=O)c2cc3ccccc3[nH]2)c(C(=O)[O-])c1	ZINC000028887108	182544002	/nfs/dbraw/zinc/54/40/02/182544002.db2.gz	RVHDASMKEBZHBR-UHFFFAOYSA-N	-1	0	305.293	2.990	1	30		DFEFRM
N#C[C@@H](C(=O)[O-])[C@@H]1c2ccccc2N(Cc2ccccc2)C1=O	ZINC000100785368	193804240	/nfs/dbraw/zinc/80/42/40/193804240.db2.gz	MPAKLVVWDVUEFG-ZBFHGGJFSA-N	-1	0	306.321	2.541	1	30		DFEFRM
N#Cc1c(=O)[n-]c(Nc2ccc(F)cc2)nc1-c1cccnc1	ZINC000003649603	181043660	/nfs/dbraw/zinc/04/36/60/181043660.db2.gz	NREJDVJFEICYLC-UHFFFAOYSA-N	-1	0	307.288	2.999	1	30		DFEFRM
CCCCNc1nc(-c2ccc(N(C)C)cc2)c(C#N)c(=O)[n-]1	ZINC000003649582	181043714	/nfs/dbraw/zinc/04/37/14/181043714.db2.gz	FSGVIZVVVGZTRG-UHFFFAOYSA-N	-1	0	311.389	2.999	1	30		DFEFRM
N#Cc1ccc(-c2ccc3c(c2)OCO3)nc1SCC(=O)[O-]	ZINC000022865846	182338653	/nfs/dbraw/zinc/33/86/53/182338653.db2.gz	SZUSTNHUKRYPBX-UHFFFAOYSA-N	-1	0	314.322	2.526	2	30		DFEFRM
COc1ccc(CN2c3ccc(F)cc3/C(=N/[O-])C2=O)cc1	ZINC000043058898	183332747	/nfs/dbraw/zinc/33/27/47/183332747.db2.gz	ASNZOYUVYRPTSF-SDXDJHTJSA-N	-1	0	300.289	2.559	1	30		DFEFRM
C[C@]1(C(=O)[O-])CC(F)(F)C[N@+]1(Cc1ccccc1)C(=O)[O-]	ZINC000306122584	398507037	/nfs/dbraw/zinc/50/70/37/398507037.db2.gz	WPJQZBTWFKNXMT-CXAGYDPISA-O	-1	0	300.281	2.564	2	30		DFEFRM
CN(O)C(=O)CC[C@@H](c1cccc2ccccc21)[P@@](=O)([O-])O	ZINC000072118576	191038746	/nfs/dbraw/zinc/03/87/46/191038746.db2.gz	GVYNITXGUQLLHI-AWEZNQCLSA-N	-1	0	323.285	2.686	1	30		DFEFRM
CSc1c(C#N)c([O-])n(-c2ccc(C)cc2)c(=O)c1C(C)=O	ZINC000006522814	181348894	/nfs/dbraw/zinc/34/88/94/181348894.db2.gz	NXMNGCNMCWMSTM-UHFFFAOYSA-N	-1	0	314.366	2.648	1	30		DFEFRM
O=C([O-])c1ccccc1/C=N/NC(=S)NC1CCCCCC1	ZINC000028705940	182536135	/nfs/dbraw/zinc/53/61/35/182536135.db2.gz	QHFPNTKZOSWZIN-GZTJUZNOSA-N	-1	0	319.430	2.906	1	30		DFEFRM
CC1=C(C)[C@@]2(C#N)C(=O)[N-]C(=O)[C@]2(C#N)[C@@H](c2ccccc2)O1	ZINC000096336782	281664994	/nfs/dbraw/zinc/66/49/94/281664994.db2.gz	CAEGORYZOAKZTC-COXVUDFISA-N	-1	0	307.309	2.568	2	30		DFEFRM
O=C([O-])[C@@H]1CSCCCCCCCC[C@@H](CS)C(=O)N1	ZINC000013834125	181905351	/nfs/dbraw/zinc/90/53/51/181905351.db2.gz	QUJBSFHTAGTYEJ-RYUDHWBXSA-N	-1	0	319.492	2.579	1	30		DFEFRM
COc1cccc(-c2ccc(C#N)c(SCC(=O)[O-])n2)c1	ZINC000022865224	182338600	/nfs/dbraw/zinc/33/86/00/182338600.db2.gz	QLKWRLAFRAYIBQ-UHFFFAOYSA-N	-1	0	300.339	2.806	2	30		DFEFRM
Cc1sc([C@]2(C)OC(C(=O)[O-])=CC2=O)cc1Br	ZINC000038151375	182994163	/nfs/dbraw/zinc/99/41/63/182994163.db2.gz	YFPAONQFZGAYEZ-LLVKDONJSA-N	-1	0	317.160	2.602	1	30		DFEFRM
Cn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccnc(N)c2)n1	ZINC000040425242	183065220	/nfs/dbraw/zinc/06/52/20/183065220.db2.gz	PGWKGYOSINQMSU-CJLVFECKSA-N	-1	0	319.368	2.856	1	30		DFEFRM
C[C@H]1CC[C@@H](O)C(C)(C)[C@@]12Cc1cc(C(=O)[O-])cc(C#N)c1O2	ZINC000040767067	183131675	/nfs/dbraw/zinc/13/16/75/183131675.db2.gz	MBVKNGHHYKRLFK-DGVXXNCNSA-N	-1	0	315.369	2.747	1	30		DFEFRM
C[C@@]1(C(=O)[O-])CC(F)(F)C[N@+]1(Cc1ccccc1)C(=O)[O-]	ZINC000306122585	398507438	/nfs/dbraw/zinc/50/74/38/398507438.db2.gz	WPJQZBTWFKNXMT-SUMWQHHRSA-O	-1	0	300.281	2.564	2	30		DFEFRM
CN(O)C(=O)CC[C@H](c1cccc2ccccc21)[P@@](=O)([O-])O	ZINC000072118577	191039288	/nfs/dbraw/zinc/03/92/88/191039288.db2.gz	GVYNITXGUQLLHI-CQSZACIVSA-N	-1	0	323.285	2.686	1	30		DFEFRM
COc1ccc(Cc2ccccc2)cc1C(=O)C=C(O)C(=O)[O-]	ZINC000005889334	181293606	/nfs/dbraw/zinc/29/36/06/181293606.db2.gz	OHVMLJWQVFZODW-PTNGSMBKSA-N	-1	0	312.321	2.839	1	30		DFEFRM
CC1=C2C=C3C(=O)c4cc([O-])ccc4C(=O)[C@@]3(O)C(C)=C2CC1	ZINC000038539146	183001494	/nfs/dbraw/zinc/00/14/94/183001494.db2.gz	LDRJNHRRFNKXLV-LJQANCHMSA-N	-1	0	308.333	2.869	1	30		DFEFRM
COc1cc2ncn(-c3cc([O-])c(C#N)s3)c2cc1OC	ZINC000040576782	183104300	/nfs/dbraw/zinc/10/43/00/183104300.db2.gz	GOAXFSPVADHMNS-UHFFFAOYSA-N	-1	0	301.327	2.681	1	30		DFEFRM
C=C(C(=O)[O-])[C@@H]1CC[C@H](C)C(CCC(C)=O)=C[C@H]1OC(C)=O	ZINC000033830272	560088617	/nfs/dbraw/zinc/08/86/17/560088617.db2.gz	UFCOGIDNOQLJLV-CIISACIHSA-N	-1	0	308.374	2.901	1	30	biogenic,in-vitro	DFEFRM
COc1ccccc1-c1ccc(C#N)c(SCC(=O)[O-])n1	ZINC000022865303	182338674	/nfs/dbraw/zinc/33/86/74/182338674.db2.gz	WMZVVPZRJPINBI-UHFFFAOYSA-N	-1	0	300.339	2.806	2	30		DFEFRM
Cc1cc([O-])c(C(=O)/C=C/c2ccc(N(C)C)s2)c(=O)o1	ZINC000040918371	183148966	/nfs/dbraw/zinc/14/89/66/183148966.db2.gz	WSWVHEGREQNOPI-GQCTYLIASA-N	-1	0	305.355	2.677	1	30		DFEFRM
C=CCNC(=O)c1onc(CSc2ccccc2)c1C(=O)[O-]	ZINC000008691334	181573285	/nfs/dbraw/zinc/57/32/85/181573285.db2.gz	ZDKZHXQLGMSFCH-UHFFFAOYSA-N	-1	0	318.354	2.581	3	30		DFEFRM
C[C@H](Sc1nc(N)c(C#N)c(-c2ccccc2)c1C#N)C(=O)[O-]	ZINC000022866492	182338449	/nfs/dbraw/zinc/33/84/49/182338449.db2.gz	CXTPBSNRYWWSHE-VIFPVBQESA-N	-1	0	324.365	2.639	2	30		DFEFRM
COc1cc(O)cc([O-])c1C(=O)/C=C/c1ccc2c(c1)OCO2	ZINC000040952947	183150517	/nfs/dbraw/zinc/15/05/17/183150517.db2.gz	DWJXJHGWGVIVBQ-DUXPYHPUSA-N	-1	0	314.293	2.731	1	30		DFEFRM
[O-]/N=C1\c2ccccc2O[C@@H](c2ccccc2)[C@@H]1n1cncn1	ZINC000096916660	185391434	/nfs/dbraw/zinc/39/14/34/185391434.db2.gz	XRLXEHXAJNRRCD-JNNOITLZSA-N	-1	0	306.325	2.831	1	30		DFEFRM
CSCCSc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1	ZINC000072118835	191039578	/nfs/dbraw/zinc/03/95/78/191039578.db2.gz	SRWBHXXIZXYGPJ-UHFFFAOYSA-N	-1	0	303.412	2.764	1	30		DFEFRM
N#C[C@@H](C(=O)[O-])[C@@H]1c2ccccc2N(Cc2ccc(F)cc2)C1=O	ZINC000013494098	181856302	/nfs/dbraw/zinc/85/63/02/181856302.db2.gz	BCEXTINXRJCDKM-ZBFHGGJFSA-N	-1	0	324.311	2.680	1	30		DFEFRM
CCOC(=O)C(CCCC(=O)[O-])=NNc1ccc(Cl)cc1	ZINC000082152175	192361790	/nfs/dbraw/zinc/36/17/90/192361790.db2.gz	BEDHFABVWCBYFR-ATVHPVEESA-N	-1	0	312.753	2.926	1	30		DFEFRM
COc1nccnc1N=NCc1cc(Cl)cc(Cl)c1[O-]	ZINC000003965813	181059875	/nfs/dbraw/zinc/05/98/75/181059875.db2.gz	ASWOHQAESHQYSJ-UBKPWBPPSA-N	-1	0	313.144	2.944	1	30		DFEFRM
N#Cc1c(N)nc(SCCC(=O)[O-])c(C#N)c1-c1ccccc1	ZINC000022866228	182338260	/nfs/dbraw/zinc/33/82/60/182338260.db2.gz	KNOFMLSLLFPVMS-UHFFFAOYSA-N	-1	0	324.365	2.641	2	30		DFEFRM
C=CCN1C(=O)[C@H](CC(=O)[O-])S/C1=N\c1ccc(C)cc1	ZINC000057537249	184041475	/nfs/dbraw/zinc/04/14/75/184041475.db2.gz	KEJLQOGMDMQCGN-SUQMRRJOSA-N	-1	0	304.371	2.587	1	30		DFEFRM
COc1ccc(NC(=O)[C@]23C[C@H]2/C(=N\[O-])c2ccccc2O3)cc1	ZINC000066258522	184399113	/nfs/dbraw/zinc/39/91/13/184399113.db2.gz	VRGVOWFKLSZRDR-GJZUERPMSA-N	-1	0	324.336	2.663	1	30	in-vitro	DFEFRM
COc1ccc(NC(=O)[C@@]23C[C@@H]2/C(=N\[O-])c2ccccc2O3)cc1	ZINC000066258521	184399309	/nfs/dbraw/zinc/39/93/09/184399309.db2.gz	VRGVOWFKLSZRDR-CMQPTGAZSA-N	-1	0	324.336	2.663	1	30	in-vitro	DFEFRM
N#Cc1ccccc1COc1cccc(C(=O)CC(=O)C(=O)[O-])c1	ZINC000003606787	181039521	/nfs/dbraw/zinc/03/95/21/181039521.db2.gz	JWVIUFPXUCHSIM-MFOYZWKCSA-N	-1	0	323.304	2.846	1	30		DFEFRM
Cc1cc([N-]S(=O)(=O)c2ccccc2)nc(Cl)c1C#N	ZINC000005332475	181230470	/nfs/dbraw/zinc/23/04/70/181230470.db2.gz	PBXIEZDJTWNEJJ-UHFFFAOYSA-N	-1	0	307.762	2.716	2	30		DFEFRM
Cc1ccncc1C#Cc1cc(Cl)ccc1OCC(=O)[O-]	ZINC000073196596	191290580	/nfs/dbraw/zinc/29/05/80/191290580.db2.gz	UAIZSURQTZCTIV-UHFFFAOYSA-N	-1	0	301.729	2.907	1	30		DFEFRM
COc1cc(Cc2ccccc2)cc(C(=O)C=C(O)C(=O)[O-])c1	ZINC000005888557	181293015	/nfs/dbraw/zinc/29/30/15/181293015.db2.gz	MYUPTNOZGMJYKP-WJDWOHSUSA-N	-1	0	312.321	2.839	1	30		DFEFRM
CC(C=C[C@@]1(O)C(C)=CC(=O)C[C@]1(C)C(F)(F)F)=CC(=O)[O-]	ZINC000026672028	182449929	/nfs/dbraw/zinc/44/99/29/182449929.db2.gz	YTKWREVWVRILSP-CJDFOAMISA-N	-1	0	318.291	2.792	1	30		DFEFRM
O=C([O-])[C@H](O)CCCCCCC#C/C=C\C#Cc1ccco1	ZINC000043207329	183344630	/nfs/dbraw/zinc/34/46/30/183344630.db2.gz	OOLNKRZDBHYTLE-XTKXOIQPSA-N	-1	0	300.354	2.977	1	30		DFEFRM
O=C([N-]S(=O)(=O)c1ccc(F)cc1)c1cccnc1Cl	ZINC000073196982	191291563	/nfs/dbraw/zinc/29/15/63/191291563.db2.gz	LOAWUZNIQCYMAZ-UHFFFAOYSA-N	-1	0	314.725	2.568	1	30		DFEFRM
CC1=C2C=C3C(=O)c4cc([O-])ccc4C(=O)[C@]3(O)C(C)=C2CC1	ZINC000038539144	183001630	/nfs/dbraw/zinc/00/16/30/183001630.db2.gz	LDRJNHRRFNKXLV-IBGZPJMESA-N	-1	0	308.333	2.869	1	30		DFEFRM
O=c1[nH]c2c(cccc2[N+](=O)[O-])c([O-])c1N=Nc1ccccc1	ZINC000096910643	185390921	/nfs/dbraw/zinc/39/09/21/185390921.db2.gz	IRVCWIGPQHVUKP-AQTBWJFISA-N	-1	0	310.269	2.847	1	30		DFEFRM
N#C[C@H](C(=O)[O-])[C@H]1c2ccccc2N(Cc2ccc(F)cc2)C1=O	ZINC000100786899	193804074	/nfs/dbraw/zinc/80/40/74/193804074.db2.gz	BCEXTINXRJCDKM-GOEBONIOSA-N	-1	0	324.311	2.680	1	30		DFEFRM
O=[S@]1N=C(Cc2cc3ccccc3cc2C(F)(F)F)[N-]O1	ZINC000034347654	182732016	/nfs/dbraw/zinc/73/20/16/182732016.db2.gz	WYQFXPXDVAEHLQ-NRFANRHFSA-N	-1	0	314.288	2.913	1	30		DFEFRM
N#Cc1ncccc1CSc1[n-]c(=O)c(C#N)c2c1CCCC2	ZINC000073169107	191288443	/nfs/dbraw/zinc/28/84/43/191288443.db2.gz	MQKLCGOIUHJKLU-UHFFFAOYSA-N	-1	0	322.393	2.684	1	30		DFEFRM
O=C([O-])c1cccc(/C=N/NC(=S)NC2CCCCCC2)c1	ZINC000028705954	182536184	/nfs/dbraw/zinc/53/61/84/182536184.db2.gz	CKCNNCKWWLCFIP-GZTJUZNOSA-N	-1	0	319.430	2.906	1	30		DFEFRM
C=C1[C@H]2C[C@@]3(CC[C@@H]4[C@H](C(=O)[O-])C[C@@H](O)C[C@@]4(C)[C@@H]3CC2)[C@@H]1O	ZINC000040584887	183106135	/nfs/dbraw/zinc/10/61/35/183106135.db2.gz	YRHWUYVCCPXYMB-GAMLINIXSA-N	-1	0	320.429	2.592	1	30		DFEFRM