smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1cc(/C=N/NCCC#N)c(Br)c(Br)c1[O-]	ZINC000002772709	206211924	/nfs/dbraw/zinc/21/19/24/206211924.db2.gz	PPZQITULNHPFGF-REZTVBANSA-N	-1	1	391.063	3.153	40	30		GGEBMM
COc1cccc(C=NNc2ccc(C(F)(F)F)cn2)c1O[C@@H](C)C(=O)[O-]	ZINC000409237302	533389857	/nfs/dbraw/zinc/38/98/57/533389857.db2.gz	JJURCDDHFNFLKA-NDOMIVQYSA-N	-1	1	383.326	3.407	40	30		GGEBMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(-c3nnc(SCC#N)n3C)cc2)cc1	ZINC000004113218	525593497	/nfs/dbraw/zinc/59/34/97/525593497.db2.gz	ORPXEQOZVCQUKK-UHFFFAOYSA-N	-1	1	399.501	3.207	40	30		GGEBMM
C=CCN1C(=O)/C(=C\c2cc(C)n(-c3ccccc3CC)c2C)C(=O)[N-]C1=S	ZINC000408903800	526387692	/nfs/dbraw/zinc/38/76/92/526387692.db2.gz	ZLQVRFCRHUCWJC-QGOAFFKASA-N	-1	1	393.512	3.469	40	30		GGEBMM
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC)c(Cl)c2)C(=O)[N-]C1=S	ZINC000408901689	526387763	/nfs/dbraw/zinc/38/77/63/526387763.db2.gz	AGUOEOGLWJHORW-UXBLZVDNSA-N	-1	1	385.272	3.205	40	30		GGEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3C)c2C)C(=O)[N-]C1=S	ZINC000408902606	526388651	/nfs/dbraw/zinc/38/86/51/526388651.db2.gz	KZJPGAPVCDEHKG-SFQUDFHCSA-N	-1	1	379.485	3.215	40	30		GGEBMM
O=C1CCCC2=C1[C@H](c1ccc(O)cc1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000102280088	526967601	/nfs/dbraw/zinc/96/76/01/526967601.db2.gz	WFCIZRPSHGNQIE-KRWDZBQOSA-N	-1	1	392.459	3.030	40	30		GGEBMM
O=C1CCCC2=C1[C@@H](c1cccc(O)c1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000020673937	526968446	/nfs/dbraw/zinc/96/84/46/526968446.db2.gz	PSVNUEPYBQJZHH-QGZVFWFLSA-N	-1	1	392.459	3.030	40	30		GGEBMM
CCCCCCCCOc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1OC	ZINC000408538751	528133014	/nfs/dbraw/zinc/13/30/14/528133014.db2.gz	QELWHPKSGGNGNE-UHFFFAOYSA-N	-1	1	390.505	3.349	40	30		GGEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1Br)CC(=O)N2	ZINC000004944227	564209420	/nfs/dbraw/zinc/20/94/20/564209420.db2.gz	JEWGQHPFGKDQDN-JTQLQIEISA-N	-1	1	392.278	3.285	40	30		GGEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1cccc(Cl)c1Cl)CC(=O)N2	ZINC000004944275	564210346	/nfs/dbraw/zinc/21/03/46/564210346.db2.gz	OUWKLUMPPVUBAH-VIFPVBQESA-N	-1	1	380.256	3.276	40	30		GGEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(Cl)cc1Cl)CC(=O)N2	ZINC000004944270	564210418	/nfs/dbraw/zinc/21/04/18/564210418.db2.gz	ZYOZSQVWSSATFF-SNVBAGLBSA-N	-1	1	380.256	3.276	40	30		GGEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1cccc(Cl)c1Cl)CC(=O)N2	ZINC000004944274	564210842	/nfs/dbraw/zinc/21/08/42/564210842.db2.gz	OUWKLUMPPVUBAH-SECBINFHSA-N	-1	1	380.256	3.276	40	30		GGEBMM
C=C(Br)CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccccc2)cc1	ZINC000057994928	564678525	/nfs/dbraw/zinc/67/85/25/564678525.db2.gz	NEBWWZOKCOLUNE-UHFFFAOYSA-N	-1	1	395.278	3.126	40	30		GGEBMM
C=CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(OC)cc2)cc1Cl	ZINC000224021036	565910477	/nfs/dbraw/zinc/91/04/77/565910477.db2.gz	NWOHSVLMOFCIHF-UHFFFAOYSA-N	-1	1	380.853	3.065	40	30		GGEBMM
C=CCN1C(=O)/C(=C/c2cccc(OCc3ccc(F)cc3)c2)C(=O)[N-]C1=S	ZINC000000658354	570250570	/nfs/dbraw/zinc/25/05/70/570250570.db2.gz	JCQFODYDSIPTTO-LDADJPATSA-N	-1	1	396.443	3.217	40	30		GGEBMM
C=CCN1C(=O)/C(=C\c2cc3c(cc2C)N(C)C(C)(C)C=C3C)C(=O)[N-]C1=S	ZINC000208464492	570310515	/nfs/dbraw/zinc/31/05/15/570310515.db2.gz	YAVSAZGUQAHTOB-BOPFTXTBSA-N	-1	1	395.528	3.439	40	30		GGEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3CC)c1	ZINC000225694470	570457382	/nfs/dbraw/zinc/45/73/82/570457382.db2.gz	OBRFJDIYZOOQTH-UHFFFAOYSA-N	-1	1	390.486	3.449	40	30		GGEBMM
C=CCN1C(=O)C(=Cc2cccn2-c2cccc([N+](=O)[O-])c2)C(=O)[N-]C1=S	ZINC000001202947	570713755	/nfs/dbraw/zinc/71/37/55/570713755.db2.gz	TUYBGJKHLVEMKO-RVDMUPIBSA-N	-1	1	382.401	3.039	40	30		GGEBMM
CC(C)(C)[C@H]1CCc2c(C#N)c([N-]C(=O)c3nc4ncccn4n3)sc2C1	ZINC000000924015	570726088	/nfs/dbraw/zinc/72/60/88/570726088.db2.gz	YEDMMJVVGQPQRS-NSHDSACASA-N	-1	1	380.477	3.461	40	30		GGEBMM
Cc1ccsc1/C=N/n1c(-c2ccc([O-])c(C(N)=O)c2)cs/c1=N\C1CC1	ZINC000013098616	570746392	/nfs/dbraw/zinc/74/63/92/570746392.db2.gz	QRYASXHLGPTEDN-VITKLESHSA-N	-1	1	398.513	3.336	40	30		GGEBMM
Cc1nn(-c2ccccc2)c2nc(Cl)c(C=NNc3nc(C)cc(=O)[n-]3)cc12	ZINC000026780177	570806919	/nfs/dbraw/zinc/80/69/19/570806919.db2.gz	BDPICEHTZVZQCW-UFFVCSGVSA-N	-1	1	393.838	3.220	40	30		GGEBMM
O=C([O-])c1ccccc1/C=N/c1ccc(S(=O)(=O)Nc2cccnc2)cc1	ZINC000100441142	231007203	/nfs/dbraw/zinc/00/72/03/231007203.db2.gz	DJNCQUBYRICWSS-CIAFOILYSA-N	-1	1	381.413	3.331	40	30		GGEBMM
C=CCOC(=O)[C@H]1[C@@H](c2ccc(C(C)(C)C)cc2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000004908781	206228986	/nfs/dbraw/zinc/22/89/86/206228986.db2.gz	RXEFEKFVTCJSBE-AQOAWAETSA-N	-1	1	384.476	3.197	40	30		GGEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccccc1)C(C(=O)OCC)=C(C)N2	ZINC000008346024	206243686	/nfs/dbraw/zinc/24/36/86/206243686.db2.gz	UTRWWAITLXAMMY-OAHLLOKOSA-N	-1	1	383.473	3.443	40	30		GGEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cccc(C)c3)c2C)C(=O)[N-]C1=S	ZINC000408903374	526388842	/nfs/dbraw/zinc/38/88/42/526388842.db2.gz	RWYMSBAJJOBLAF-LDADJPATSA-N	-1	1	379.485	3.215	40	30		GGEBMM
CCOc1cc([C@H]2NC[C@H](C(=O)[O-])S2)ccc1OCc1ccccc1C#N	ZINC000408979845	528335023	/nfs/dbraw/zinc/33/50/23/528335023.db2.gz	SSICHYXSXAGNKD-MOPGFXCFSA-N	-1	1	384.457	3.324	40	30		GGEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(Cl)c(Cl)c1)CC(=O)N2	ZINC000004944280	564210455	/nfs/dbraw/zinc/21/04/55/564210455.db2.gz	PXVSQPWGSMDMLG-SECBINFHSA-N	-1	1	380.256	3.276	40	30		GGEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(Br)cc1)CC(=O)N2	ZINC000004944251	564210916	/nfs/dbraw/zinc/21/09/16/564210916.db2.gz	LXDLPZGQEQGISE-NSHDSACASA-N	-1	1	392.278	3.285	40	30		GGEBMM
O=C(CCN1C(=S)N=NC1c1cccs1)Nc1n[n-]c(C(F)(F)F)n1	ZINC000040071108	564425412	/nfs/dbraw/zinc/42/54/12/564425412.db2.gz	CICLQDLYQUNUFD-UHFFFAOYSA-N	-1	1	389.388	3.111	40	30		GGEBMM
CSc1ccc(S(=O)(=O)[N-]c2ccc(CC#N)cc2)cc1NC(C)=O	ZINC000224861444	565912610	/nfs/dbraw/zinc/91/26/10/565912610.db2.gz	SRRKOOXKYDBZTJ-UHFFFAOYSA-N	-1	1	375.475	3.234	40	30		GGEBMM
CC(=O)O[C@H]1C2=C(C(=O)C([O-])=C(C(C)C)C2=O)[C@@]2(C)CCCC(C)(C)[C@@H]2[C@@H]1O	ZINC000033368636	570449134	/nfs/dbraw/zinc/44/91/34/570449134.db2.gz	PEMYQKCCIHCGME-FCIYXJNOSA-N	-1	1	390.476	3.042	40	30		GGEBMM
CCCOc1ccc([C@@H]2c3c(nc(N)[n-]c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1	ZINC000017080612	570918582	/nfs/dbraw/zinc/91/85/82/570918582.db2.gz	OUGHPBUZGRIGEK-INIZCTEOSA-N	-1	1	394.475	3.342	40	30		GGEBMM
C/C(=N\Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1cc2ccc([O-])cc2oc1=O	ZINC000012362621	1399040213	/nfs/dbraw/zinc/04/02/13/1399040213.db2.gz	CFLLZPQFLVKLLD-GIJQJNRQSA-N	-1	1	384.304	3.151	40	30		GGEBMM
Cn1c2ccccc2nc1NN=Cc1cc(Br)cc([N+](=O)[O-])c1[O-]	ZINC000408652925	231091504	/nfs/dbraw/zinc/09/15/04/231091504.db2.gz	IPRKKGOKUOYXER-CAOOACKPSA-N	-1	1	390.197	3.396	40	30		GGEBMM
COc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1O[C@@H](C)C(=O)[O-]	ZINC000409020899	231148112	/nfs/dbraw/zinc/14/81/12/231148112.db2.gz	VKABZGFRNVYSOC-NDOMIVQYSA-N	-1	1	383.326	3.407	40	30		GGEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCCN3C(C)=O)c1	ZINC000057124102	212058729	/nfs/dbraw/zinc/05/87/29/212058729.db2.gz	BLLLUVPQSMPZPG-UHFFFAOYSA-N	-1	1	386.473	3.351	40	30		GGEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccc(Br)cc1)CC(=O)N2	ZINC000004944250	211554513	/nfs/dbraw/zinc/55/45/13/211554513.db2.gz	LXDLPZGQEQGISE-LLVKDONJSA-N	-1	1	392.278	3.285	40	30		GGEBMM
C=CCOC(=O)[C@@H]1[C@H](c2ccc(C(C)(C)C)cc2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000013566098	518977858	/nfs/dbraw/zinc/97/78/58/518977858.db2.gz	RXEFEKFVTCJSBE-NRJQMVOHSA-N	-1	1	384.476	3.197	40	30		GGEBMM
Cc1ccsc1/C=N/n1c(-c2ccc([O-])c(C(N)=O)c2)cs/c1=N/C1CC1	ZINC000102960955	525817200	/nfs/dbraw/zinc/81/72/00/525817200.db2.gz	QRYASXHLGPTEDN-GCBUXOMGSA-N	-1	1	398.513	3.336	40	30		GGEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(F)c3)cc2)C(=O)[N-]C1=S	ZINC000408902542	526390141	/nfs/dbraw/zinc/39/01/41/526390141.db2.gz	JLDWXCHZTMAJNO-LDADJPATSA-N	-1	1	396.443	3.217	40	30		GGEBMM
CCOc1cc([C@@H]2NC[C@@H](C(=O)[O-])S2)ccc1OCc1ccccc1C#N	ZINC000408979847	528334956	/nfs/dbraw/zinc/33/49/56/528334956.db2.gz	SSICHYXSXAGNKD-RBUKOAKNSA-N	-1	1	384.457	3.324	40	30		GGEBMM
CC1=CC(NNC(N)=S)=C(C([O-])(C(F)(F)F)C(F)(F)F)C(C)(C)C1	ZINC000005854552	564219355	/nfs/dbraw/zinc/21/93/55/564219355.db2.gz	JFUDBCXCGILAGW-ZRPFTQSCSA-N	-1	1	377.354	3.024	40	30		GGEBMM
O=C([O-])c1ccc(C/N=C/c2cc(Br)c(N3CCOCC3)o2)cc1	ZINC000059678281	564693375	/nfs/dbraw/zinc/69/33/75/564693375.db2.gz	CMVHTUVQOLEQES-YBFXNURJSA-N	-1	1	393.237	3.196	40	30		GGEBMM
C=CCNC(=O)c1cc([N-]S(=O)(=O)c2ccc(OC)cc2)ccc1Cl	ZINC000224068657	565910038	/nfs/dbraw/zinc/91/00/38/565910038.db2.gz	HKHREJUIWHTFMI-UHFFFAOYSA-N	-1	1	380.853	3.065	40	30		GGEBMM
COc1ccc(C(=O)Oc2c(Br)cc(/C=N/[O-])cc2OC)cc1	ZINC000226305953	565919970	/nfs/dbraw/zinc/91/99/70/565919970.db2.gz	BVQBDKREYZIOTA-GIJQJNRQSA-N	-1	1	380.194	3.494	40	30		GGEBMM
C=CCNC(=O)[C@@H]1CCCN(c2nc(=O)c3scc(-c4ccccc4)c3[n-]2)C1	ZINC000049421118	570267306	/nfs/dbraw/zinc/26/73/06/570267306.db2.gz	CCRFNAAXXBXIEX-OAHLLOKOSA-N	-1	1	394.500	3.170	40	30		GGEBMM
CN(C)c1ccc(-c2n[nH]c(=S)n2N=Cc2ccccc2OCC(=O)[O-])cc1	ZINC000005810216	570457904	/nfs/dbraw/zinc/45/79/04/570457904.db2.gz	IYPYRCDTDVONRN-RGVLZGJSSA-N	-1	1	397.460	3.019	40	30		GGEBMM
O=[N+]([O-])c1ccc(N=NCc2cc(Cl)cc([N+](=O)[O-])c2[O-])c([N+](=O)[O-])c1	ZINC000100459757	231007460	/nfs/dbraw/zinc/00/74/60/231007460.db2.gz	WVFJMKSVLGXWKR-GIDUJCDVSA-N	-1	1	381.688	3.216	40	30		GGEBMM
C=CCOC(=O)[C@H]1[C@H](c2ccc(C(C)(C)C)cc2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000004908793	212080234	/nfs/dbraw/zinc/08/02/34/212080234.db2.gz	RXEFEKFVTCJSBE-RADWXHQJSA-N	-1	1	384.476	3.197	40	30		GGEBMM
C=CCOC(=O)[C@H]1[C@@H](c2ccc(C(C)(C)C)cc2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000004908775	212080311	/nfs/dbraw/zinc/08/03/11/212080311.db2.gz	RXEFEKFVTCJSBE-CECAUBDESA-N	-1	1	384.476	3.197	40	30		GGEBMM
C=CCOC(=O)[C@H]1[C@H](c2ccc(C(C)(C)C)cc2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000004908787	212079596	/nfs/dbraw/zinc/07/95/96/212079596.db2.gz	RXEFEKFVTCJSBE-CDMIOBSGSA-N	-1	1	384.476	3.197	40	30		GGEBMM
C#CCOc1c(Cl)cc(C=C(Sc2nnc(C)[nH]2)C(=O)[O-])cc1OC	ZINC000035043870	518315683	/nfs/dbraw/zinc/31/56/83/518315683.db2.gz	YMNZXFDFQYBFAS-JYRVWZFOSA-N	-1	1	379.825	3.005	40	30		GGEBMM
C#CCOc1c(Cl)cc(C=C(Sc2n[nH]c(C)n2)C(=O)[O-])cc1OC	ZINC000035043870	518315691	/nfs/dbraw/zinc/31/56/91/518315691.db2.gz	YMNZXFDFQYBFAS-JYRVWZFOSA-N	-1	1	379.825	3.005	40	30		GGEBMM
C=CCOC(=O)[C@@H]1[C@@H](c2ccc(C(C)(C)C)cc2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000103219344	518975715	/nfs/dbraw/zinc/97/57/15/518975715.db2.gz	RXEFEKFVTCJSBE-SGXKBVARSA-N	-1	1	384.476	3.197	40	30		GGEBMM
CC1=CC(NNC(N)=S)=C(C([O-])(C(F)(F)F)C(F)(F)F)C(C)(C)C1	ZINC000017222927	520849091	/nfs/dbraw/zinc/84/90/91/520849091.db2.gz	JFUDBCXCGILAGW-YCRPJSQGSA-N	-1	1	377.354	3.024	40	30		GGEBMM
C=CCN1C(=O)/C(=C/c2c(OC(C)C)ccc3ccccc32)C(=O)[N-]C1=S	ZINC000408902161	526387782	/nfs/dbraw/zinc/38/77/82/526387782.db2.gz	LBXMAWCPEGERNX-SFQUDFHCSA-N	-1	1	380.469	3.440	40	30		GGEBMM
C/N=C1/S/C(=C\c2cc(OC)c([O-])c(Cl)c2Br)C(=O)N1C	ZINC000408856945	526416437	/nfs/dbraw/zinc/41/64/37/526416437.db2.gz	LUDWXSMSVLLTSW-LWMKNSOKSA-N	-1	1	391.674	3.349	40	30		GGEBMM
O=C1CCCC2=C1[C@H](c1cccc(O)c1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000020673940	526969233	/nfs/dbraw/zinc/96/92/33/526969233.db2.gz	PSVNUEPYBQJZHH-KRWDZBQOSA-N	-1	1	392.459	3.030	40	30		GGEBMM
O=C1CCCC2=C1[C@H](c1cccs1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000022607097	526969363	/nfs/dbraw/zinc/96/93/63/526969363.db2.gz	VXAZWKFSGVXRQQ-INIZCTEOSA-N	-1	1	382.489	3.386	40	30		GGEBMM
C=CCc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc(OCC)c1OCC	ZINC000409346497	527229242	/nfs/dbraw/zinc/22/92/42/527229242.db2.gz	LBUDSCOLHAXWFI-HJWRWDBZSA-N	-1	1	387.392	3.492	40	30		GGEBMM
CCOc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)[O-]	ZINC000409074185	528200270	/nfs/dbraw/zinc/20/02/70/528200270.db2.gz	KWQLDQWKLKWTNN-GZIVZEMBSA-N	-1	1	383.326	3.409	40	30		GGEBMM
CCOc1cc([C@@H]2NC[C@H](C(=O)[O-])S2)ccc1OCc1ccccc1C#N	ZINC000408979849	528335229	/nfs/dbraw/zinc/33/52/29/528335229.db2.gz	SSICHYXSXAGNKD-RTBURBONSA-N	-1	1	384.457	3.324	40	30		GGEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccccc1Br)CC(=O)N2	ZINC000004944226	564209195	/nfs/dbraw/zinc/20/91/95/564209195.db2.gz	JEWGQHPFGKDQDN-SNVBAGLBSA-N	-1	1	392.278	3.285	40	30		GGEBMM
CC1=CC(NNC(N)=S)=C(C([O-])(C(F)(F)F)C(F)(F)F)C(C)(C)C1	ZINC000005854547	564219380	/nfs/dbraw/zinc/21/93/80/564219380.db2.gz	JFUDBCXCGILAGW-XPPWVDLZSA-N	-1	1	377.354	3.024	40	30		GGEBMM
CCOc1cc(/C=N/c2ccc3[nH]c(=O)[nH]c3c2)cc(Br)c1[O-]	ZINC000005953401	564220613	/nfs/dbraw/zinc/22/06/13/564220613.db2.gz	WGTJMPSMPSRRFP-QGMBQPNBSA-N	-1	1	376.210	3.474	40	30		GGEBMM
Cn1c2ccccc2nc1NN=Cc1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000007343305	564236453	/nfs/dbraw/zinc/23/64/53/564236453.db2.gz	XSKSKRDISHNLAS-CAOOACKPSA-N	-1	1	390.197	3.396	40	30		GGEBMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C=[NH+][N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000059366695	570655617	/nfs/dbraw/zinc/65/56/17/570655617.db2.gz	NEKDFUZVQKRRTR-VCHYOVAHSA-N	-1	1	382.336	3.149	40	30		GGEBMM
Cc1cc(=O)[n-]c(SCC(=O)Nc2sc3c(c2C#N)CCCCCC3)n1	ZINC000005634739	570676857	/nfs/dbraw/zinc/67/68/57/570676857.db2.gz	YXBORJOAEYWTIB-UHFFFAOYSA-N	-1	1	388.518	3.401	40	30		GGEBMM
COc1cccc(C=NNc2ccc(C(F)(F)F)cn2)c1O[C@H](C)C(=O)[O-]	ZINC000409237304	533389439	/nfs/dbraw/zinc/38/94/39/533389439.db2.gz	JJURCDDHFNFLKA-WAYGTWCKSA-N	-1	1	383.326	3.407	40	30		GGEBMM
C=CCOC(=O)c1cc(-c2ccc(/C=C3\NC(=S)[N-]C3=O)o2)ccc1Cl	ZINC000013601945	518977622	/nfs/dbraw/zinc/97/76/22/518977622.db2.gz	SMIWRILWBDJESB-ZROIWOOFSA-N	-1	1	388.832	3.288	40	30		GGEBMM
C=CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc1OCC	ZINC000027532025	519002484	/nfs/dbraw/zinc/00/24/84/519002484.db2.gz	HVBUBOZATMFPFS-UHFFFAOYSA-N	-1	1	395.209	3.002	40	30		GGEBMM
C=CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc1OCC	ZINC000027532025	519002489	/nfs/dbraw/zinc/00/24/89/519002489.db2.gz	HVBUBOZATMFPFS-UHFFFAOYSA-N	-1	1	395.209	3.002	40	30		GGEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(N3CCCC3=O)c(C)c2)c1	ZINC000020043557	519058066	/nfs/dbraw/zinc/05/80/66/519058066.db2.gz	DYHYVBYOWAHWIL-UHFFFAOYSA-N	-1	1	386.473	3.487	40	30		GGEBMM
C=CCN1C(=O)/C(=C/c2ccccc2OCc2cccc(F)c2)C(=O)[N-]C1=S	ZINC000408901251	526390217	/nfs/dbraw/zinc/39/02/17/526390217.db2.gz	COZHCKIPBQHNMX-SFQUDFHCSA-N	-1	1	396.443	3.217	40	30		GGEBMM
O=C1CCCC2=C1[C@@H](c1ccc(O)cc1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000102280092	526966051	/nfs/dbraw/zinc/96/60/51/526966051.db2.gz	WFCIZRPSHGNQIE-QGZVFWFLSA-N	-1	1	392.459	3.030	40	30		GGEBMM
C=CCc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(OCC)c1OC	ZINC000409406474	527227762	/nfs/dbraw/zinc/22/77/62/527227762.db2.gz	KBMHVPQIPKJZED-AQTBWJFISA-N	-1	1	378.428	3.284	40	30		GGEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(Cl)c(Cl)c1)CC(=O)N2	ZINC000004944281	564210547	/nfs/dbraw/zinc/21/05/47/564210547.db2.gz	PXVSQPWGSMDMLG-VIFPVBQESA-N	-1	1	380.256	3.276	40	30		GGEBMM
O=C([N-]S(=O)(=O)c1coc2cc(F)ccc2c1=O)Nc1ccc(Cl)cc1	ZINC000001643611	570266374	/nfs/dbraw/zinc/26/63/74/570266374.db2.gz	FITFMRVFIOBJNY-UHFFFAOYSA-N	-1	1	396.783	3.300	40	30		GGEBMM
O=c1c2ccc(F)cc2occ1S(=O)(=O)N=C([O-])Nc1ccc(Cl)cc1	ZINC000001643611	570266376	/nfs/dbraw/zinc/26/63/76/570266376.db2.gz	FITFMRVFIOBJNY-UHFFFAOYSA-N	-1	1	396.783	3.300	40	30		GGEBMM
C=CCN1C(=O)/C(=C\c2ccc3c(c2)[C@H](C)CC(C)(C)N3C)C(=O)[N-]C1=S	ZINC000208221785	570309340	/nfs/dbraw/zinc/30/93/40/570309340.db2.gz	WDQDPLVQKRHQHB-YYTPVVGHSA-N	-1	1	383.517	3.221	40	30		GGEBMM
CCCc1cc(=O)[n-]c(SCC(=O)N(CCC#N)c2cc(C)cc(C)c2)n1	ZINC000011443293	570795443	/nfs/dbraw/zinc/79/54/43/570795443.db2.gz	CVPIJVGARKWZMI-UHFFFAOYSA-N	-1	1	384.505	3.378	40	30		GGEBMM
C=CCOc1ccc2ccccc2c1C=C1C(=O)[N-]C(=S)N(CC=C)C1=O	ZINC000230516079	1433373031	/nfs/dbraw/zinc/37/30/31/1433373031.db2.gz	YYPCNXXRXPJSDX-GHRIWEEISA-N	-1	1	378.453	3.217	40	30		GGEBMM
O=C([O-])c1ccc(/C=N/c2ccc(S(=O)(=O)Nc3cccnc3)cc2)cc1	ZINC000100444319	231007191	/nfs/dbraw/zinc/00/71/91/231007191.db2.gz	IJFMSRUHBWFAIC-CIAFOILYSA-N	-1	1	381.413	3.331	40	30		GGEBMM
COc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1O[C@H](C)C(=O)[O-]	ZINC000409020900	231147935	/nfs/dbraw/zinc/14/79/35/231147935.db2.gz	VKABZGFRNVYSOC-WAYGTWCKSA-N	-1	1	383.326	3.407	40	30		GGEBMM
C=CCSc1nc2c(c(=O)[n-]1)[C@@H](c1ccccc1)C(C(=O)OCC)=C(C)N2	ZINC000008346025	206244438	/nfs/dbraw/zinc/24/44/38/206244438.db2.gz	UTRWWAITLXAMMY-HNNXBMFYSA-N	-1	1	383.473	3.443	40	30		GGEBMM
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccc(CC)cc3)c2C)C(=O)[N-]C1=S	ZINC000408903631	526388471	/nfs/dbraw/zinc/38/84/71/526388471.db2.gz	VATGGNPNXVRTML-CPNJWEJPSA-N	-1	1	393.512	3.469	40	30		GGEBMM
C=CCN1C(=O)/C(=C/c2cccc(OCc3ccccc3F)c2)C(=O)[N-]C1=S	ZINC000408963860	526390284	/nfs/dbraw/zinc/39/02/84/526390284.db2.gz	DKZYASRARQKERC-SFQUDFHCSA-N	-1	1	396.443	3.217	40	30		GGEBMM
C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc(C)cc2)C(=O)[N-]C1=S	ZINC000408902636	526390321	/nfs/dbraw/zinc/39/03/21/526390321.db2.gz	PBGWSJOJXUFKDJ-QGOAFFKASA-N	-1	1	392.480	3.387	40	30		GGEBMM
O=[N+]([O-])c1cc(Br)cc(C=NNc2nc3ccccc3[nH]2)c1[O-]	ZINC000050942668	527327675	/nfs/dbraw/zinc/32/76/75/527327675.db2.gz	SWGJLDYIAXIWHU-APSNUPSMSA-N	-1	1	376.170	3.385	40	30		GGEBMM
C=CCN1C(=O)C(=Cc2cc(Br)ccc2OC)C(=O)[N-]C1=S	ZINC000001200366	564184899	/nfs/dbraw/zinc/18/48/99/564184899.db2.gz	HSLUSLXCRWMSTQ-DHZHZOJOSA-N	-1	1	381.251	3.111	40	30		GGEBMM
COc1cc(C=Nn2c(C)n[n-]c2=S)ccc1OCC(=O)Nc1ccccc1	ZINC000041224159	570287909	/nfs/dbraw/zinc/28/79/09/570287909.db2.gz	XTIKNECHBCPMBY-RGVLZGJSSA-N	-1	1	397.460	3.157	40	30		GGEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)C2CC2)c1	ZINC000224467578	570408598	/nfs/dbraw/zinc/40/85/98/570408598.db2.gz	BMCJJFHKKYYBOX-UHFFFAOYSA-N	-1	1	398.484	3.351	40	30		GGEBMM
N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1	ZINC000002795082	1398319029	/nfs/dbraw/zinc/31/90/29/1398319029.db2.gz	DILBXNZNUPEWPY-UHFFFAOYSA-N	-1	1	394.368	3.013	40	30		GGEBMM
N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1	ZINC000002795082	1398319035	/nfs/dbraw/zinc/31/90/35/1398319035.db2.gz	DILBXNZNUPEWPY-UHFFFAOYSA-N	-1	1	394.368	3.013	40	30		GGEBMM
N#Cc1cc([N+](=O)[O-])ccc1Oc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1	ZINC000002795082	1398319047	/nfs/dbraw/zinc/31/90/47/1398319047.db2.gz	DILBXNZNUPEWPY-UHFFFAOYSA-N	-1	1	394.368	3.013	40	30		GGEBMM
COc1cc(/C=N\[O-])cc(I)c1OC(=O)c1ccccc1	ZINC000137786723	1417395321	/nfs/dbraw/zinc/39/53/21/1417395321.db2.gz	FYFMVVDEGUITCU-MFOYZWKCSA-N	-1	1	397.168	3.327	40	30		GGEBMM
N#Cc1ccc(COc2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)cc2)cc1	ZINC000408603721	231076347	/nfs/dbraw/zinc/07/63/47/231076347.db2.gz	GYAKBZQTJTXFPU-JXMROGBWSA-N	-1	1	390.355	3.417	40	30		GGEBMM
CC(C)(C)[C@@H]1CCc2c(C#N)c([N-]C(=O)c3nc4ncccn4n3)sc2C1	ZINC000000924017	209279682	/nfs/dbraw/zinc/27/96/82/209279682.db2.gz	YEDMMJVVGQPQRS-LLVKDONJSA-N	-1	1	380.477	3.461	40	30		GGEBMM
C=CCN1C(=O)C(=Cc2cccn2-c2ccc([N+](=O)[O-])cc2)C(=O)[N-]C1=S	ZINC000034138238	518828428	/nfs/dbraw/zinc/82/84/28/518828428.db2.gz	POTJZZGIWJIXSO-RVDMUPIBSA-N	-1	1	382.401	3.039	40	30		GGEBMM
C=CCOC(=O)[C@@H]1[C@H](c2ccc(C(C)(C)C)cc2)c2c([n-][nH]c2=O)C[C@@]1(C)O	ZINC000103219348	518977888	/nfs/dbraw/zinc/97/78/88/518977888.db2.gz	RXEFEKFVTCJSBE-TVTNDZMWSA-N	-1	1	384.476	3.197	40	30		GGEBMM
CCCCN1c2ccccc2C(=N[N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O	ZINC000102946795	520598592	/nfs/dbraw/zinc/59/85/92/520598592.db2.gz	YDYVKAYAHJZKQK-JZJYNLBNSA-N	-1	1	383.364	3.466	40	30		GGEBMM
CC1=CC(NNC(N)=S)=C(C([O-])(C(F)(F)F)C(F)(F)F)C(C)(C)C1	ZINC000017222924	520849110	/nfs/dbraw/zinc/84/91/10/520849110.db2.gz	JFUDBCXCGILAGW-PHOLXNHUSA-N	-1	1	377.354	3.024	40	30		GGEBMM
C=CCN1C(=O)/C(=C/c2ccccc2OCc2cccc(C)c2)C(=O)[N-]C1=S	ZINC000408902332	526389753	/nfs/dbraw/zinc/38/97/53/526389753.db2.gz	NBVJYGURPJNNTE-QGOAFFKASA-N	-1	1	392.480	3.387	40	30		GGEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc3c(c2)CCN3C(=O)CC)c1	ZINC000225881936	526920813	/nfs/dbraw/zinc/92/08/13/526920813.db2.gz	LFZSFSYNUXUQPR-UHFFFAOYSA-N	-1	1	386.473	3.351	40	30		GGEBMM
CCOc1cc([C@H]2NC[C@@H](C(=O)[O-])S2)ccc1OCc1ccccc1C#N	ZINC000408979846	528335272	/nfs/dbraw/zinc/33/52/72/528335272.db2.gz	SSICHYXSXAGNKD-OALUTQOASA-N	-1	1	384.457	3.324	40	30		GGEBMM
CCCn1c2ccc(S(=O)(=O)[N-]c3ccc(CC#N)cc3)cc2sc1=O	ZINC000225723759	528823379	/nfs/dbraw/zinc/82/33/79/528823379.db2.gz	BUYJKEVYISLYPZ-UHFFFAOYSA-N	-1	1	387.486	3.340	40	30		GGEBMM
C=CCOc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)OC)c2)cc1	ZINC000223832959	565910129	/nfs/dbraw/zinc/91/01/29/565910129.db2.gz	BOOUABGQYDBCKM-UHFFFAOYSA-N	-1	1	381.837	3.492	40	30		GGEBMM
COc1cc(C=C2SC(=N)C(c3nccs3)=C2O)ccc1OCC(=O)[O-]	ZINC000035105168	570281214	/nfs/dbraw/zinc/28/12/14/570281214.db2.gz	VLPFPFYWIUMDRO-IWFHXNARSA-N	-1	1	390.442	3.033	40	30		GGEBMM
C=CCN1C(=O)/C(=C\c2ccc3c(c2)[C@@H](C)CC(C)(C)N3C)C(=O)[N-]C1=S	ZINC000208221827	570309724	/nfs/dbraw/zinc/30/97/24/570309724.db2.gz	WDQDPLVQKRHQHB-RERGGYADSA-N	-1	1	383.517	3.221	40	30		GGEBMM
COc1cc(Br)c([O-])c(C=NN=c2[nH]c3ccccc3n2C)c1	ZINC000408662323	533487006	/nfs/dbraw/zinc/48/70/06/533487006.db2.gz	RHOXOOVRVFPJNB-GIJQJNRQSA-N	-1	1	375.226	3.496	40	30		GGEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(OC)c(NC(C)=O)c2)c1	ZINC000057124063	222028171	/nfs/dbraw/zinc/02/81/71/222028171.db2.gz	MJJWFEXCCWQWAM-UHFFFAOYSA-N	-1	1	376.434	3.019	40	30		GGEBMM
C=CCOC(=O)[C@@H]1[C@@H](c2ccc(C(C)(C)C)cc2)c2c([n-][nH]c2=O)C[C@]1(C)O	ZINC000013566097	518976126	/nfs/dbraw/zinc/97/61/26/518976126.db2.gz	RXEFEKFVTCJSBE-ZJBJCVSYSA-N	-1	1	384.476	3.197	40	30		GGEBMM
Cc1ccc(S(=O)([O-])=NC(=O)Nc2nc(CN3CCCCC3)cs2)cc1	ZINC000022239251	525482722	/nfs/dbraw/zinc/48/27/22/525482722.db2.gz	BROXWHQGVSSFJR-UHFFFAOYSA-N	-1	1	394.522	3.152	40	30		GGEBMM
Cc1ccc(S(=O)(=O)[N-]C(=O)Nc2nc(CN3CCCCC3)cs2)cc1	ZINC000022239251	525482734	/nfs/dbraw/zinc/48/27/34/525482734.db2.gz	BROXWHQGVSSFJR-UHFFFAOYSA-N	-1	1	394.522	3.152	40	30		GGEBMM
[O-]c1c(Br)cc(CN=Nc2nccs2)cc1Br	ZINC000032653938	526322887	/nfs/dbraw/zinc/32/28/87/526322887.db2.gz	PGAOCQBDTKINOG-RZNTYIFUSA-N	-1	1	377.061	3.242	40	30		GGEBMM
Cc1n[n-]c(=S)n1N=Cc1ccc(OCC(=O)Nc2ccc(C)cc2)cc1	ZINC000027525846	526481154	/nfs/dbraw/zinc/48/11/54/526481154.db2.gz	SJGPPOSEHYSJIU-RGVLZGJSSA-N	-1	1	381.461	3.457	40	30		GGEBMM
C=CCOc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(CC=C)C2=O)cc1Cl	ZINC000408901660	526821326	/nfs/dbraw/zinc/82/13/26/526821326.db2.gz	ADDFNCNXXVRFMR-YRNVUSSQSA-N	-1	1	397.283	3.371	40	30		GGEBMM
O=C1CCCC2=C1[C@@H](c1cccs1)c1c(=O)[n-]c(N3CCCCC3)nc1N2	ZINC000022607095	526968415	/nfs/dbraw/zinc/96/84/15/526968415.db2.gz	VXAZWKFSGVXRQQ-MRXNPFEDSA-N	-1	1	382.489	3.386	40	30		GGEBMM
C#CCOc1c(Br)cc(C=C2SC(=S)[N-]C2=O)cc1OCC	ZINC000409338731	527086098	/nfs/dbraw/zinc/08/60/98/527086098.db2.gz	PBISZXFFUJWOSE-XYOKQWHBSA-N	-1	1	398.303	3.349	40	30		GGEBMM
O=[N+]([O-])c1cc(Cl)cc(C=N[N-]c2nc3nc4ccccc4c-3[nH][nH+]2)c1[O-]	ZINC000038166400	527333123	/nfs/dbraw/zinc/33/31/23/527333123.db2.gz	NCHAJULLQLFMAG-CNHKJKLMSA-N	-1	1	383.755	3.219	40	30		GGEBMM
C#CCSc1nc2c(c(=O)[n-]1)[C@H](c1ccc(Cl)cc1Cl)CC(=O)N2	ZINC000004944271	564210316	/nfs/dbraw/zinc/21/03/16/564210316.db2.gz	ZYOZSQVWSSATFF-JTQLQIEISA-N	-1	1	380.256	3.276	40	30		GGEBMM
CC(=O)[N-]S(=O)(=O)c1ccc(/N=C\c2cc(Cl)cc(Cl)c2O)cc1	ZINC000104168948	564953953	/nfs/dbraw/zinc/95/39/53/564953953.db2.gz	GAISZMMQCBVPEY-LSCVHKIXSA-N	-1	1	387.244	3.274	40	30		GGEBMM
COc1ccc(CN/N=C(\C)c2cc(Br)c([O-])cc2O)cc1OC	ZINC000216057780	565896226	/nfs/dbraw/zinc/89/62/26/565896226.db2.gz	BJLDUJKKVHPRPS-KEBDBYFISA-N	-1	1	395.253	3.391	40	30		GGEBMM
C=CCOc1cccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)OC)c2)c1	ZINC000223833036	565909754	/nfs/dbraw/zinc/90/97/54/565909754.db2.gz	DBALVMLXZRGUJU-UHFFFAOYSA-N	-1	1	381.837	3.492	40	30		GGEBMM
C=CCNC(=O)[C@H]1CCCN(c2nc(=O)c3scc(-c4ccccc4)c3[n-]2)C1	ZINC000049421119	570267265	/nfs/dbraw/zinc/26/72/65/570267265.db2.gz	CCRFNAAXXBXIEX-HNNXBMFYSA-N	-1	1	394.500	3.170	40	30		GGEBMM
C=CCN1C(=O)/C(=C\c2ccc3c(c2)C(C)=CC(C)(C)N3C)C(=O)[N-]C1=S	ZINC000208441391	570310508	/nfs/dbraw/zinc/31/05/08/570310508.db2.gz	XTSKKQVJZYXNLI-WJDWOHSUSA-N	-1	1	381.501	3.131	40	30		GGEBMM
CCCOc1ccc([C@H]2c3c(nc(N)[n-]c3=O)NC3=C2C(=O)CC(C)(C)C3)cc1	ZINC000017080611	570918368	/nfs/dbraw/zinc/91/83/68/570918368.db2.gz	OUGHPBUZGRIGEK-MRXNPFEDSA-N	-1	1	394.475	3.342	40	30		GGEBMM
COc1cc(C=C2SC(=N)C(c3nccs3)=C2O)ccc1OCC(=O)[O-]	ZINC000139405922	1417458861	/nfs/dbraw/zinc/45/88/61/1417458861.db2.gz	VLPFPFYWIUMDRO-OXPJSJFTSA-N	-1	1	390.442	3.033	40	30		GGEBMM
C=CCOc1ccc(C=CC(=O)Nc2cccc(-c3nnn[n-]3)c2)cc1OC	ZINC000032978660	1423648182	/nfs/dbraw/zinc/64/81/82/1423648182.db2.gz	WDGSIEYTWARNGR-CSKARUKUSA-N	-1	1	377.404	3.092	40	30		GGEBMM