smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CNS(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1	ZINC000013590381	132351306	/nfs/dbraw/zinc/35/13/06/132351306.db2.gz	GBAGJKAKLYDYGD-GDNBJRDFSA-N	-1	0	434.861	1.827	40	10		IDCBRM
O=[N+]([O-])c1ccc([C@H](O)[C@@H](CO)NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])cc1	ZINC000019593744	450592615	/nfs/dbraw/zinc/59/26/15/450592615.db2.gz	LTRBSZUTCNJXDX-OCCSQVGLSA-N	-1	0	437.257	1.980	40	10		IDCBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(N)(=O)=O)cc3)C2=O)cc1	ZINC000408536783	555765911	/nfs/dbraw/zinc/76/59/11/555765911.db2.gz	XZSVQGMECURCAE-LFIBNONCSA-N	-1	0	430.442	1.312	40	10		IDCBRM
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(N(C)C)cc3OCC(=O)[O-])C2=O)o1	ZINC000108053208	569260821	/nfs/dbraw/zinc/26/08/21/569260821.db2.gz	LFVXKEHGQIEBJC-NVNXTCNLSA-N	-1	0	443.412	1.689	40	10		IDCBRM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNNc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O	ZINC000408531014	555728740	/nfs/dbraw/zinc/72/87/40/555728740.db2.gz	KBEYZETUXRAYOF-PKNBQFBNSA-N	-1	0	442.344	1.595	40	10		IDCBRM
NC(=O)CC[C@@H](NC(=O)CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)C(=O)[O-]	ZINC000008870183	556229364	/nfs/dbraw/zinc/22/93/64/556229364.db2.gz	DTUGRGUBPBYBLU-QONQRSDHSA-N	-1	0	447.538	1.669	40	10		IDCBRM
Cc1cc([N-]S(=O)(=O)c2ccc(/N=N/c3c(N)n(C)c(=O)n(C)c3=O)cc2)nc(C)n1	ZINC000018054177	556682484	/nfs/dbraw/zinc/68/24/84/556682484.db2.gz	WUSZIDCGPNGZMK-GHVJWSGMSA-N	-1	0	444.477	1.289	40	10		IDCBRM
COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000408895602	556880966	/nfs/dbraw/zinc/88/09/66/556880966.db2.gz	LNZLKELSIIGLRI-UHFFFAOYSA-N	-1	0	447.381	1.121	40	10		IDCBRM
CCOc1ccc(N2C(=O)/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)[N-]C2=S)cc1	ZINC000408962669	556901538	/nfs/dbraw/zinc/90/15/38/556901538.db2.gz	JCUAHKHIFQLTMD-GZTJUZNOSA-N	-1	0	425.466	1.781	40	10		IDCBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OS(=O)(=O)c1ccc(Cl)cc1	ZINC000409066515	556941922	/nfs/dbraw/zinc/94/19/22/556941922.db2.gz	OXGOZUGMCOHWAP-UHFFFAOYSA-N	-1	0	436.829	1.866	40	10		IDCBRM
NC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc1Cl	ZINC000409219540	557013174	/nfs/dbraw/zinc/01/31/74/557013174.db2.gz	NQJLSWNCHVYKCE-NTUHNPAUSA-N	-1	0	444.787	1.779	40	10		IDCBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)ccc1OCC(N)=O	ZINC000409225510	557013682	/nfs/dbraw/zinc/01/36/82/557013682.db2.gz	PBFONEDRTVRZOV-RIYZIHGNSA-N	-1	0	440.368	1.134	40	10		IDCBRM
NC(=O)COc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2)C1=O	ZINC000409222901	557017433	/nfs/dbraw/zinc/01/74/33/557017433.db2.gz	FLKDSIIHGDWKDX-NTEUORMPSA-N	-1	0	444.241	1.980	40	10		IDCBRM
CCOC(=O)CN1C(=O)/C(=C/N2N=C(c3cccs3)C[C@@H]2C(=O)[O-])SC1=S	ZINC000256055742	568663555	/nfs/dbraw/zinc/66/35/55/568663555.db2.gz	RKSUXNSEYNMNQB-VPMLRQHESA-N	-1	0	425.513	1.876	40	10		IDCBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCC(=O)OC	ZINC000107831512	569251357	/nfs/dbraw/zinc/25/13/57/569251357.db2.gz	ILCTVCAOONBHOQ-OQLLNIDSSA-N	-1	0	428.397	1.892	40	10		IDCBRM
CCOC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1OC	ZINC000108974385	569253275	/nfs/dbraw/zinc/25/32/75/569253275.db2.gz	BKLUBXSSFBRKFT-OQLLNIDSSA-N	-1	0	428.397	1.892	40	10		IDCBRM
CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC(N)=O	ZINC000033586443	569259406	/nfs/dbraw/zinc/25/94/06/569259406.db2.gz	VJGMHMPJLZKNMW-ZSOIEALJSA-N	-1	0	426.385	1.319	40	10		IDCBRM
COC(=O)COc1c(OC)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc1[N+](=O)[O-]	ZINC000034690220	569259924	/nfs/dbraw/zinc/25/99/24/569259924.db2.gz	SUPPPMZACJOKHG-ZSOIEALJSA-N	-1	0	427.369	1.617	40	10		IDCBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OC(C)C	ZINC000408816343	556863525	/nfs/dbraw/zinc/86/35/25/556863525.db2.gz	YIQUYPMXBYDKIB-UHFFFAOYSA-N	-1	0	430.198	1.836	40	10		IDCBRM
O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000408854591	556871607	/nfs/dbraw/zinc/87/16/07/556871607.db2.gz	JARMHCSOIADAJS-JYOAFUTRSA-N	-1	0	425.309	1.719	40	10		IDCBRM
O=C([O-])CCN1C(=O)/C(=C\c2cccc(OCC(=O)N3CCOCC3)c2)SC1=S	ZINC000409099456	556954709	/nfs/dbraw/zinc/95/47/09/556954709.db2.gz	NPLSNXKUXXIYSK-RVDMUPIBSA-N	-1	0	436.511	1.600	40	10		IDCBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)ccc3OCC(N)=O)C2=O)cc1	ZINC000409217755	557012369	/nfs/dbraw/zinc/01/23/69/557012369.db2.gz	BDDDTXIKSNFSRH-OQLLNIDSSA-N	-1	0	429.816	1.879	40	10		IDCBRM
NC(=O)COc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C1=O	ZINC000409224616	557013403	/nfs/dbraw/zinc/01/34/03/557013403.db2.gz	LISQIGIDOHIQDW-RIYZIHGNSA-N	-1	0	444.787	1.779	40	10		IDCBRM
COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(S(N)(=O)=O)cc1	ZINC000103920065	557141096	/nfs/dbraw/zinc/14/10/96/557141096.db2.gz	XUKTZZFQOZICIW-UYRXBGFRSA-N	-1	0	428.470	1.986	40	10		IDCBRM
COc1cccc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1OCC(=O)N1CCOCC1	ZINC000108101589	569260832	/nfs/dbraw/zinc/26/08/32/569260832.db2.gz	FVELBIAHCUGMEJ-JXAWBTAJSA-N	-1	0	437.452	1.394	40	10		IDCBRM
COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(OCC(N)=O)c1	ZINC000009259553	132311364	/nfs/dbraw/zinc/31/13/64/132311364.db2.gz	IBEBSDVFSWWVOV-PXNMLYILSA-N	-1	0	429.816	1.879	40	10		IDCBRM
O=[N+]([O-])c1ccc([C@H](O)[C@H](CO)NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])cc1	ZINC000019593746	450592311	/nfs/dbraw/zinc/59/23/11/450592311.db2.gz	LTRBSZUTCNJXDX-JSGCOSHPSA-N	-1	0	437.257	1.980	40	10		IDCBRM
CNS(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1	ZINC000408532786	555744902	/nfs/dbraw/zinc/74/49/02/555744902.db2.gz	RAOSVYIZUQTQDU-WJDWOHSUSA-N	-1	0	430.442	1.182	40	10		IDCBRM
CC(=O)Oc1c(Br)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Br	ZINC000408757791	556587286	/nfs/dbraw/zinc/58/72/86/556587286.db2.gz	CCGXEUJHMUPOKX-UHFFFAOYSA-N	-1	0	432.024	1.886	40	10		IDCBRM
Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1/N=N/c1ccc(S(N)(=O)=O)cc1	ZINC000017312740	556675414	/nfs/dbraw/zinc/67/54/14/556675414.db2.gz	AQEKZNZVRDAJTC-QURGRASLSA-N	-1	0	433.475	1.922	40	10		IDCBRM
Cc1ccc(N(C[C@@H](O)[C@@H](O)[C@@H](O)CO)/N=N/c2cccc(S(=O)(=O)[O-])c2)cc1C	ZINC000031934171	557805648	/nfs/dbraw/zinc/80/56/48/557805648.db2.gz	OOMLWVJCNNEQRU-RHJXPZPGSA-N	-1	0	439.490	1.130	40	10		IDCBRM
CCOC(=O)CN1C(=O)/C(=C/N2N=C(c3cccs3)C[C@H]2C(=O)[O-])SC1=S	ZINC000256055741	568663580	/nfs/dbraw/zinc/66/35/80/568663580.db2.gz	RKSUXNSEYNMNQB-BZPKPHBRSA-N	-1	0	425.513	1.876	40	10		IDCBRM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1ccc(F)cc1	ZINC000108051520	569252181	/nfs/dbraw/zinc/25/21/81/569252181.db2.gz	HQKCSSDOERNJLU-UHFFFAOYSA-N	-1	0	427.388	1.991	40	10		IDCBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNNS(=O)(=O)c3ccc(C)cc3)C2=O)cc1	ZINC000408535867	555756575	/nfs/dbraw/zinc/75/65/75/555756575.db2.gz	UGAFJBDFAGNAOQ-SFQUDFHCSA-N	-1	0	444.469	1.344	40	10		IDCBRM
NC(=O)C[C@H](NC(=O)CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)C(=O)[O-]	ZINC000008870184	556229368	/nfs/dbraw/zinc/22/93/68/556229368.db2.gz	CANMCLSIQKPAJE-IOFBRSAASA-N	-1	0	433.511	1.279	40	10		IDCBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)C2=O)c(OC)c1	ZINC000108076724	569252414	/nfs/dbraw/zinc/25/24/14/569252414.db2.gz	ORQXHLICYLFUII-CXUHLZMHSA-N	-1	0	448.435	1.810	40	10		IDCBRM
O=C1[N-]C(=S)N(c2ccc(F)c(Cl)c2)C(=O)C1=CNCCC[NH+]1CCOCC1	ZINC000109291461	569253525	/nfs/dbraw/zinc/25/35/25/569253525.db2.gz	ABPZGHIHBMDDIS-QBFSEMIESA-N	-1	0	426.901	1.423	40	10		IDCBRM
COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCC(N)=O	ZINC000108053172	569260778	/nfs/dbraw/zinc/26/07/78/569260778.db2.gz	ASBOCSXJZRPYSJ-QPEQYQDCSA-N	-1	0	446.257	1.783	40	10		IDCBRM
O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=CNc1nn[nH]n1	ZINC000408537226	569584101	/nfs/dbraw/zinc/58/41/01/569584101.db2.gz	ZMKVVQDKWVCAHQ-GZTJUZNOSA-N	-1	0	433.472	2.246	40	10		IDCBRM
CN(C)c1cc2[nH]c(=O)[nH]c2cc1NC=C1C(=O)[N-]C(=O)N(CCc2ccccc2)C1=O	ZINC000408526182	555715288	/nfs/dbraw/zinc/71/52/88/555715288.db2.gz	AFDPDVWXIHNENK-WYMLVPIESA-N	-1	0	434.456	1.951	40	10		IDCBRM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2[N+](=O)[O-])C1=O	ZINC000408526899	555715981	/nfs/dbraw/zinc/71/59/81/555715981.db2.gz	CQSLOPGWHQUKGT-CMDGGOBGSA-N	-1	0	438.356	1.764	40	10		IDCBRM
O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000408547084	555802146	/nfs/dbraw/zinc/80/21/46/555802146.db2.gz	STDCIAWJPMTGOC-LGMDPLHJSA-N	-1	0	425.401	1.472	40	10		IDCBRM
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2)cc1	ZINC000408891087	556879138	/nfs/dbraw/zinc/87/91/38/556879138.db2.gz	LGEOVXZSASQWOM-UHFFFAOYSA-N	-1	0	429.410	1.162	40	10		IDCBRM
CN1C(=O)C(=Cc2cc([N+](=O)[O-])cc(I)c2[O-])C(=O)N(C)C1=S	ZINC000408967045	556903180	/nfs/dbraw/zinc/90/31/80/556903180.db2.gz	RUSBUSPWVOSONK-UHFFFAOYSA-N	-1	0	447.210	1.504	40	10		IDCBRM
NC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1	ZINC000408967073	556903254	/nfs/dbraw/zinc/90/32/54/556903254.db2.gz	SASUIVHKEJHODN-OQLLNIDSSA-N	-1	0	444.241	1.980	40	10		IDCBRM
NC(=O)COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c1	ZINC000409222334	557017361	/nfs/dbraw/zinc/01/73/61/557017361.db2.gz	CGVJYOAKDBSSLW-DHDCSXOGSA-N	-1	0	444.241	1.980	40	10		IDCBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OCC(N)=O	ZINC000409223218	557017689	/nfs/dbraw/zinc/01/76/89/557017689.db2.gz	FYNNZWKAEVMXJH-VGOFMYFVSA-N	-1	0	440.368	1.134	40	10		IDCBRM
Cc1ccc(N(C[C@@H](O)[C@H](O)[C@@H](O)CO)/N=N/c2cccc(S(=O)(=O)[O-])c2)cc1C	ZINC000031934175	557805633	/nfs/dbraw/zinc/80/56/33/557805633.db2.gz	OOMLWVJCNNEQRU-CCBAOVFJSA-N	-1	0	439.490	1.130	40	10		IDCBRM
CCOC(=O)CN1C(=O)/C(=C/N2N=C(c3ccc(OC)cc3)C[C@@H]2C(=O)[O-])SC1=S	ZINC000256055377	568663256	/nfs/dbraw/zinc/66/32/56/568663256.db2.gz	DTAGHYJCWXURDH-WJQTUHTMSA-N	-1	0	449.510	1.823	40	10		IDCBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNC[C@H](O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1	ZINC000408534779	555754618	/nfs/dbraw/zinc/75/46/18/555754618.db2.gz	RDXMZRRSOSLHAO-RLGUWMIQSA-N	-1	0	440.412	1.783	40	10		IDCBRM
Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@@H](CCC(N)=O)C(=O)[O-])C2=O)cc1	ZINC000008870087	556228968	/nfs/dbraw/zinc/22/89/68/556228968.db2.gz	KQEIGESNUYJEHX-LFGHMXSPSA-N	-1	0	435.527	1.421	40	10		IDCBRM
CCCOc1c(I)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OC	ZINC000408803355	556859683	/nfs/dbraw/zinc/85/96/83/556859683.db2.gz	NXSBEHQOIUNPHB-UHFFFAOYSA-N	-1	0	430.198	1.838	40	10		IDCBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)ccc1OCC(N)=O	ZINC000409217282	557012076	/nfs/dbraw/zinc/01/20/76/557012076.db2.gz	AZNXYBLSLVVUIK-OQLLNIDSSA-N	-1	0	425.397	1.321	40	10		IDCBRM
NC(=O)COc1ccccc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O	ZINC000409225630	557013731	/nfs/dbraw/zinc/01/37/31/557013731.db2.gz	QHPQFUSWCFBGDZ-NTEUORMPSA-N	-1	0	444.241	1.980	40	10		IDCBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N(C)C)C2=O)cc1	ZINC000408529228	555723026	/nfs/dbraw/zinc/72/30/26/555723026.db2.gz	HGOULZUJNOIAKU-RAXLEYEMSA-N	-1	0	436.428	1.922	40	10		IDCBRM
CNS(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3OC)C2=O)cc1	ZINC000408534896	555755506	/nfs/dbraw/zinc/75/55/06/555755506.db2.gz	RPTAZYAUINBLGF-SDNWHVSQSA-N	-1	0	430.442	1.182	40	10		IDCBRM
CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)N[C@H](CC(N)=O)C(=O)[O-])C1=O	ZINC000008870209	556229258	/nfs/dbraw/zinc/22/92/58/556229258.db2.gz	RQZDEIXZGSBSJW-BPDAMQPZSA-N	-1	0	447.538	1.669	40	10		IDCBRM
Cc1ccc(N2C(=O)C(=Cc3c([O-])[nH]c(=O)[nH]c3=O)C(=O)N(c3ccccc3)C2=S)cc1	ZINC000016292715	556598480	/nfs/dbraw/zinc/59/84/80/556598480.db2.gz	FXLJMBICSFMANI-WJDWOHSUSA-N	-1	0	448.460	1.826	40	10		IDCBRM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCC(=O)Nc1ccccc1OC	ZINC000409008921	556919375	/nfs/dbraw/zinc/91/93/75/556919375.db2.gz	AHPDMEXEQKARFR-UHFFFAOYSA-N	-1	0	439.424	1.861	40	10		IDCBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)cc1	ZINC000409240704	557021528	/nfs/dbraw/zinc/02/15/28/557021528.db2.gz	UYQVDNTXBOMWBY-XSFVSMFZSA-N	-1	0	449.463	1.899	40	10		IDCBRM
CN1C(=O)C(=Cc2cc(I)c([O-])c([N+](=O)[O-])c2)C(=O)N(C)C1=S	ZINC000059139160	557816730	/nfs/dbraw/zinc/81/67/30/557816730.db2.gz	WPWZBADOXGJINQ-UHFFFAOYSA-N	-1	0	447.210	1.504	40	10		IDCBRM
O=[N+]([O-])c1ccc([C@@H](O)[C@H](CO)NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])cc1	ZINC000019593750	450591810	/nfs/dbraw/zinc/59/18/10/450591810.db2.gz	LTRBSZUTCNJXDX-GXTWGEPZSA-N	-1	0	437.257	1.980	40	10		IDCBRM
Cc1ccc(N(C[C@@H](O)[C@@H](O)[C@H](O)CO)/N=N/c2cccc(S(=O)(=O)[O-])c2)cc1C	ZINC000035572492	524898950	/nfs/dbraw/zinc/89/89/50/524898950.db2.gz	OOMLWVJCNNEQRU-QXQBMCLKSA-N	-1	0	439.490	1.130	40	10		IDCBRM
COc1cc(/C=C2/SC(=S)N(C=C3C(=O)[N-]C(=O)NC3=O)C2=O)cc(OC)c1OC	ZINC000017223298	556673981	/nfs/dbraw/zinc/67/39/81/556673981.db2.gz	WUFPTJDKPDTVMJ-WUXMJOGZSA-N	-1	0	449.466	1.164	40	10		IDCBRM
Cc1cccc2c1NC(=O)C(C=C1C(=O)N3C(=S)NN[C@H]3N(c3ccccc3)C1=O)C2=O	ZINC000068590011	556848787	/nfs/dbraw/zinc/84/87/87/556848787.db2.gz	FHSOOGISHXTCPC-SDQNTSPESA-N	-1	0	447.476	1.477	40	10		IDCBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(N)=O)cc3)C2=O)c(OC)c1	ZINC000408963321	556901725	/nfs/dbraw/zinc/90/17/25/556901725.db2.gz	MYHLOMFKXSZFCP-OQLLNIDSSA-N	-1	0	425.397	1.234	40	10		IDCBRM
Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(OCC(=O)N3CCOCC3)cc2)C1=O	ZINC000409234377	557025599	/nfs/dbraw/zinc/02/55/99/557025599.db2.gz	ZRCRLLHKXKOHDO-XMHGGMMESA-N	-1	0	449.463	1.899	40	10		IDCBRM
CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)ccc1OCC(N)=O	ZINC000409265884	557039141	/nfs/dbraw/zinc/03/91/41/557039141.db2.gz	WPNWZZRZGDTJAF-GDNBJRDFSA-N	-1	0	425.466	1.781	40	10		IDCBRM
Cc1nnc([N-]S(=O)(=O)c2ccc(/N=N\c3c(N)n(C)c(=O)n(C)c3=O)cc2)s1	ZINC000104090736	557320108	/nfs/dbraw/zinc/32/01/08/557320108.db2.gz	BJKJEBXMYDDGTP-HNENSFHCSA-N	-1	0	436.479	1.042	40	10		IDCBRM
CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(N3CCOCC3)cc2)s1	ZINC000223409659	557468308	/nfs/dbraw/zinc/46/83/08/557468308.db2.gz	LSOGBTBVXALHEB-UHFFFAOYSA-N	-1	0	425.536	1.448	40	10		IDCBRM
Cc1cc(=O)n2[n-]cc(C(=O)NCc3cccc([C@@H]4NC(=O)N[C@H]5OCCC[C@@H]45)c3)c2n1	ZINC000257295411	568709230	/nfs/dbraw/zinc/70/92/30/568709230.db2.gz	QYFBHRMXXJVZTQ-XERREHJYSA-N	-1	0	436.472	1.780	40	10		IDCBRM
CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(N)=O)c(OC)c3)C(=O)[N-]C2=S)cc1	ZINC000107585196	569250601	/nfs/dbraw/zinc/25/06/01/569250601.db2.gz	UHCXUXZVMLPZPD-MHWRWJLKSA-N	-1	0	439.493	1.953	40	10		IDCBRM
Cc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc3c(cc2N(C)C)n(C)c(=O)n3C)C1=O	ZINC000408526172	555715284	/nfs/dbraw/zinc/71/52/84/555715284.db2.gz	ACJVFCTUISJBFW-WYMLVPIESA-N	-1	0	448.483	1.830	40	10		IDCBRM
CNS(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3C)C2=O)cc1	ZINC000408527656	555718156	/nfs/dbraw/zinc/71/81/56/555718156.db2.gz	DSVJCVHIRMLTIY-LFIBNONCSA-N	-1	0	428.470	1.790	40	10		IDCBRM
COc1ccccc1N1C(=O)[N-]C(=O)C(=CNc2cc3[nH]c(=O)[nH]c3cc2N(C)C)C1=O	ZINC000408533227	555746287	/nfs/dbraw/zinc/74/62/87/555746287.db2.gz	OGVCZWFKPKQSAF-ZHACJKMWSA-N	-1	0	436.428	1.922	40	10		IDCBRM
O=C1Nc2ccc(Br)cc2/C1=C1/SC(=S)N(CCS(=O)(=O)[O-])C1=O	ZINC000008821644	556223295	/nfs/dbraw/zinc/22/32/95/556223295.db2.gz	QORQOKZLAORBMG-KTKRTIGZSA-N	-1	0	449.329	1.860	40	10		IDCBRM
Cc1ccc(/C=C2/SC(=S)N(CCC(=O)N[C@H](CCC(N)=O)C(=O)[O-])C2=O)cc1	ZINC000008870088	556228967	/nfs/dbraw/zinc/22/89/67/556228967.db2.gz	KQEIGESNUYJEHX-PCRWRXJSSA-N	-1	0	435.527	1.421	40	10		IDCBRM
Cc1nnc([N-]S(=O)(=O)c2ccc(/N=N/c3c(N)n(C)c(=O)n(C)c3=O)cc2)s1	ZINC000018036828	556682001	/nfs/dbraw/zinc/68/20/01/556682001.db2.gz	BJKJEBXMYDDGTP-VHEBQXMUSA-N	-1	0	436.479	1.042	40	10		IDCBRM
CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(I)c1OC(C)=O	ZINC000408760004	556686995	/nfs/dbraw/zinc/68/69/95/556686995.db2.gz	PUTIFSMPWIKZPE-UHFFFAOYSA-N	-1	0	444.181	1.365	40	10		IDCBRM
Cc1cccc2c1NC(=O)C(C=C1C(=O)N3C(=S)NN[C@@H]3N(c3ccccc3)C1=O)C2=O	ZINC000068590015	556848802	/nfs/dbraw/zinc/84/88/02/556848802.db2.gz	FHSOOGISHXTCPC-PLTPHKKDSA-N	-1	0	447.476	1.477	40	10		IDCBRM
COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000408910012	556887500	/nfs/dbraw/zinc/88/75/00/556887500.db2.gz	INNOTNWCWDLACE-FPYGCLRLSA-N	-1	0	429.248	1.178	40	10		IDCBRM
O=C1[N-]C(=O)C(=Cc2cc(Br)cc(I)c2O)C(=O)N1	ZINC000146735424	569255141	/nfs/dbraw/zinc/25/51/41/569255141.db2.gz	OIBTVSOQSGXQET-UHFFFAOYSA-N	-1	0	436.987	1.509	40	10		IDCBRM
O=[N+]([O-])c1ccc([C@@H](O)[C@@H](CO)NS(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])cc1	ZINC000019593748	450592592	/nfs/dbraw/zinc/59/25/92/450592592.db2.gz	LTRBSZUTCNJXDX-TZMCWYRMSA-N	-1	0	437.257	1.980	40	10		IDCBRM
Cc1cc(C)c(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(N)(=O)=O)cc3)C2=O)c(C)c1	ZINC000408532416	555727212	/nfs/dbraw/zinc/72/72/12/555727212.db2.gz	MOZOFUXDSXEBOF-MHWRWJLKSA-N	-1	0	428.470	1.838	40	10		IDCBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNC[C@@H](O)c3ccc([N+](=O)[O-])cc3)C2=O)cc1	ZINC000408534781	555754541	/nfs/dbraw/zinc/75/45/41/555754541.db2.gz	RDXMZRRSOSLHAO-ZKTNYTPDSA-N	-1	0	440.412	1.783	40	10		IDCBRM
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000408978621	556908476	/nfs/dbraw/zinc/90/84/76/556908476.db2.gz	NDDRCGGUMVYWGY-UHFFFAOYSA-N	-1	0	427.207	1.355	40	10		IDCBRM
COCCNC(=O)Cn1cc(/C=C2/C(=O)[N-]C(=O)N(C3CCCC3)C2=O)c2ccccc21	ZINC000409195731	556993893	/nfs/dbraw/zinc/99/38/93/556993893.db2.gz	QDBAZYVVHVYMQM-PDGQHHTCSA-N	-1	0	438.484	1.808	40	10		IDCBRM
COC(=O)CN1C(=O)C(=Cc2cc(Br)ccc2OCC(=O)[O-])NC1=S	ZINC000409208712	556997732	/nfs/dbraw/zinc/99/77/32/556997732.db2.gz	CKNGODUEXXETMN-YHYXMXQVSA-N	-1	0	429.248	1.143	40	10		IDCBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(N)=O)c(OC)c3)C2=O)cc1	ZINC000409219895	557013324	/nfs/dbraw/zinc/01/33/24/557013324.db2.gz	RJEOXIKJEABOBQ-MHWRWJLKSA-N	-1	0	439.424	1.624	40	10		IDCBRM
NC(=O)COc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000409227196	557014697	/nfs/dbraw/zinc/01/46/97/557014697.db2.gz	UDEPFQHPMVDNHD-VGOFMYFVSA-N	-1	0	444.787	1.779	40	10		IDCBRM
CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]Cc2ccc(N3CCOCC3)cc2)s1	ZINC000225218144	557701396	/nfs/dbraw/zinc/70/13/96/557701396.db2.gz	FZEKKTZGBJTXJI-UHFFFAOYSA-N	-1	0	439.563	1.838	40	10		IDCBRM
CCOC(=O)CN1C(=O)/C(=C/N2N=C(c3ccc(OC)cc3)C[C@H]2C(=O)[O-])SC1=S	ZINC000256055376	568663359	/nfs/dbraw/zinc/66/33/59/568663359.db2.gz	DTAGHYJCWXURDH-BUYRESAOSA-N	-1	0	449.510	1.823	40	10		IDCBRM
COc1cccc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c1OCC(=O)N1CCOCC1	ZINC000108101593	569260776	/nfs/dbraw/zinc/26/07/76/569260776.db2.gz	FVELBIAHCUGMEJ-NBVRZTHBSA-N	-1	0	437.452	1.394	40	10		IDCBRM
Cc1ccc(N(C[C@@H](O)[C@H](O)[C@H](O)CO)/N=N/c2cccc(S(=O)(=O)[O-])c2)cc1C	ZINC000035572488	524899675	/nfs/dbraw/zinc/89/96/75/524899675.db2.gz	OOMLWVJCNNEQRU-FMYFVNGISA-N	-1	0	439.490	1.130	40	10		IDCBRM
CN1C(=O)/C(=C\c2ccc(C(=O)N[C@H](CCCNC(N)=O)C(=O)[O-])cc2)SC1=S	ZINC000008870003	556228600	/nfs/dbraw/zinc/22/86/00/556228600.db2.gz	HGBYPJBFEZKTFF-AUWXEVLLSA-N	-1	0	436.515	1.149	40	10		IDCBRM
CC(=C\c1ccccc1)/C=C1/SC(=S)N(CCC(=O)N[C@@H](CC(N)=O)C(=O)[O-])C1=O	ZINC000008870208	556229303	/nfs/dbraw/zinc/22/93/03/556229303.db2.gz	RQZDEIXZGSBSJW-CVBDMLPSSA-N	-1	0	447.538	1.669	40	10		IDCBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(Cl)c1OCC(N)=O	ZINC000409223434	557017660	/nfs/dbraw/zinc/01/76/60/557017660.db2.gz	FNAUGKIGZBRCMX-AWNIVKPZSA-N	-1	0	445.815	1.585	40	10		IDCBRM
O=C(COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1)N1CCOCC1	ZINC000409252304	557037239	/nfs/dbraw/zinc/03/72/39/557037239.db2.gz	XFNYQTBXJITROD-XMHGGMMESA-N	-1	0	435.436	1.591	40	10		IDCBRM
COc1cc(Br)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1OCC(N)=O	ZINC000108026537	569260695	/nfs/dbraw/zinc/26/06/95/569260695.db2.gz	MUXRCLKNJBYELA-ZSOIEALJSA-N	-1	0	446.257	1.783	40	10		IDCBRM
COc1cc(Br)cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c1OCC(N)=O	ZINC000108026541	569260800	/nfs/dbraw/zinc/26/08/00/569260800.db2.gz	MUXRCLKNJBYELA-RIYZIHGNSA-N	-1	0	446.257	1.783	40	10		IDCBRM
CN1C(=O)[N-]C(=O)/C(=C\NN2C(=O)c3cccc4c(Br)ccc(c43)C2=O)C1=O	ZINC000408534878	555755588	/nfs/dbraw/zinc/75/55/88/555755588.db2.gz	ROYJMNYEUAGLEL-YRNVUSSQSA-N	-1	0	443.213	1.295	40	10		IDCBRM
NC(=O)C[C@@H](NC(=O)CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)C(=O)[O-]	ZINC000008870185	556229310	/nfs/dbraw/zinc/22/93/10/556229310.db2.gz	CANMCLSIQKPAJE-CXWDMRCRSA-N	-1	0	433.511	1.279	40	10		IDCBRM
COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000408909604	556887349	/nfs/dbraw/zinc/88/73/49/556887349.db2.gz	HKWPMIYRQAXHHD-FPYGCLRLSA-N	-1	0	429.248	1.178	40	10		IDCBRM
CCOc1cc(C=C2C(=O)NC(=S)N(C)C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000408916784	556890578	/nfs/dbraw/zinc/89/05/78/556890578.db2.gz	HJTZYWRZCDTMHB-RUDMXATFSA-N	-1	0	443.275	1.568	40	10		IDCBRM
Cc1cc([N-]S(=O)(=O)c2ccc(/N=N\c3c(N)n(C)c(=O)n(C)c3=O)cc2)nc(C)n1	ZINC000104090740	557320127	/nfs/dbraw/zinc/32/01/27/557320127.db2.gz	WUSZIDCGPNGZMK-FCQUAONHSA-N	-1	0	444.477	1.289	40	10		IDCBRM
CCOC(=O)CN1C(=O)/C(=C/N2N=C(c3ccc(F)cc3)C[C@H]2C(=O)[O-])SC1=S	ZINC000256055584	568663659	/nfs/dbraw/zinc/66/36/59/568663659.db2.gz	MCFNDZJVLNBVSP-IAOKNECISA-N	-1	0	437.474	1.954	40	10		IDCBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3cc4c(cc3N(C)C)n(C)c(=O)n4C)C2=O)cc1	ZINC000408529259	555723036	/nfs/dbraw/zinc/72/30/36/555723036.db2.gz	HHZLTCFDBUALSH-QINSGFPZSA-N	-1	0	448.483	1.830	40	10		IDCBRM
COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OS(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000408754813	556237655	/nfs/dbraw/zinc/23/76/55/556237655.db2.gz	SDGVAEGJNANTDN-UHFFFAOYSA-N	-1	0	447.381	1.121	40	10		IDCBRM
CCOc1cc(C=C2C(=O)NC(=S)N(C)C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000408916904	556888666	/nfs/dbraw/zinc/88/86/66/556888666.db2.gz	IKFRWHLWYGPMGE-RUDMXATFSA-N	-1	0	443.275	1.568	40	10		IDCBRM
CCOc1cccc(N2C(=O)/C(=C/c3ccc(OCC(N)=O)cc3)C(=O)[N-]C2=S)c1	ZINC000408963391	556901844	/nfs/dbraw/zinc/90/18/44/556901844.db2.gz	NTOQJCGBTNRCOZ-LICLKQGHSA-N	-1	0	425.466	1.781	40	10		IDCBRM
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC(=O)[O-]	ZINC000059139560	557816986	/nfs/dbraw/zinc/81/69/86/557816986.db2.gz	KILVACTWAXZFMT-UHFFFAOYSA-N	-1	0	443.275	1.520	40	10		IDCBRM
Cc1cc(S(N)(=O)=O)ccc1NC=C1C(=O)[N-]C(=O)N(c2ccccc2Cl)C1=O	ZINC000408529847	555724169	/nfs/dbraw/zinc/72/41/69/555724169.db2.gz	KFNBWZRBIPDVLA-FMIVXFBMSA-N	-1	0	434.861	1.875	40	10		IDCBRM
CCOc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1	ZINC000408529784	555724179	/nfs/dbraw/zinc/72/41/79/555724179.db2.gz	HXQAFRBMNYWUTI-FOWTUZBSSA-N	-1	0	435.440	1.855	40	10		IDCBRM
CN1C(=O)/C(=C\c2ccc(C(=O)N[C@@H](CCCNC(N)=O)C(=O)[O-])cc2)SC1=S	ZINC000008870002	556228644	/nfs/dbraw/zinc/22/86/44/556228644.db2.gz	HGBYPJBFEZKTFF-OQZOHAQUSA-N	-1	0	436.515	1.149	40	10		IDCBRM
CN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)[O-])c(Br)c2)C(=O)NC1=S	ZINC000408910048	556887494	/nfs/dbraw/zinc/88/74/94/556887494.db2.gz	IWZGSTUXCZSATQ-FARCUNLSSA-N	-1	0	433.667	1.822	40	10		IDCBRM
COc1ccccc1NC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OC	ZINC000409007920	556916710	/nfs/dbraw/zinc/91/67/10/556916710.db2.gz	RUPYLQJKQOWPCO-UHFFFAOYSA-N	-1	0	425.397	1.471	40	10		IDCBRM
COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N4CCOCC4)o3)C2=O)c(OC)c1	ZINC000409009463	556917357	/nfs/dbraw/zinc/91/73/57/556917357.db2.gz	ADHHMKTXXDFXJL-RVDMUPIBSA-N	-1	0	427.413	1.800	40	10		IDCBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)ccc1OCC(N)=O	ZINC000409222094	557017108	/nfs/dbraw/zinc/01/71/08/557017108.db2.gz	AWEHORATPXHLRZ-VGOFMYFVSA-N	-1	0	429.816	1.879	40	10		IDCBRM
NC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc1Cl	ZINC000409223522	557017747	/nfs/dbraw/zinc/01/77/47/557017747.db2.gz	IGENRVAEZJSBHV-AWNIVKPZSA-N	-1	0	444.787	1.779	40	10		IDCBRM
COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)cc1OCC(=O)[O-]	ZINC000059139596	557816946	/nfs/dbraw/zinc/81/69/46/557816946.db2.gz	LHUNPJFQBMXSSX-UHFFFAOYSA-N	-1	0	443.275	1.520	40	10		IDCBRM
COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(Br)cc1OCC(N)=O	ZINC000033634679	569259528	/nfs/dbraw/zinc/25/95/28/569259528.db2.gz	PDBKEKZLCZJWTF-QPEQYQDCSA-N	-1	0	446.257	1.783	40	10		IDCBRM
COc1cc(/C=C2\SC(=S)N(C=C3C(=O)[N-]C(=O)NC3=O)C2=O)cc(OC)c1OC	ZINC000001637319	555707642	/nfs/dbraw/zinc/70/76/42/555707642.db2.gz	WUFPTJDKPDTVMJ-SDQBBNPISA-N	-1	0	449.466	1.164	40	10		IDCBRM
Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)CCO)cc3)C2=O)c(C)c1	ZINC000408528034	555724688	/nfs/dbraw/zinc/72/46/88/555724688.db2.gz	DXSHCMULNOIUJT-SFQUDFHCSA-N	-1	0	443.481	1.648	40	10		IDCBRM
NC(=O)CC[C@H](NC(=O)CCN1C(=O)/C(=C\C=C\c2ccccc2)SC1=S)C(=O)[O-]	ZINC000008870182	556229254	/nfs/dbraw/zinc/22/92/54/556229254.db2.gz	DTUGRGUBPBYBLU-QFNZTKGDSA-N	-1	0	447.538	1.669	40	10		IDCBRM
NC(=O)COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1	ZINC000408905192	556883809	/nfs/dbraw/zinc/88/38/09/556883809.db2.gz	UYLNADYSWNUAMO-OVCLIPMQSA-N	-1	0	444.241	1.980	40	10		IDCBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OCC(N)=O	ZINC000408963634	556902051	/nfs/dbraw/zinc/90/20/51/556902051.db2.gz	CXUWUBPYCJVZGT-OQLLNIDSSA-N	-1	0	427.388	1.755	40	10		IDCBRM
Cc1cc(=O)[nH]c(Sc2oc(C=C3C(=O)[N-]C(=O)NC3=O)cc2Br)n1	ZINC000409107149	556959099	/nfs/dbraw/zinc/95/90/99/556959099.db2.gz	QLVVORZJRKSOFP-UHFFFAOYSA-N	-1	0	425.220	1.747	40	10		IDCBRM
Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)N4CCOCC4)cc3)C2=O)c1	ZINC000409221248	557016842	/nfs/dbraw/zinc/01/68/42/557016842.db2.gz	NKMUPRIQUIVGTJ-XSFVSMFZSA-N	-1	0	449.463	1.899	40	10		IDCBRM
COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(Cl)c1OCC(N)=O	ZINC000409223932	557017907	/nfs/dbraw/zinc/01/79/07/557017907.db2.gz	HSIKMKUPMDEJDW-NTUHNPAUSA-N	-1	0	429.816	1.879	40	10		IDCBRM
CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCC(N)=O	ZINC000409224077	557017921	/nfs/dbraw/zinc/01/79/21/557017921.db2.gz	KEUNLSSQNSHEPJ-MHWRWJLKSA-N	-1	0	439.424	1.624	40	10		IDCBRM
O=C([O-])CCN1C(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)cc2)SC1=S	ZINC000040937809	557256800	/nfs/dbraw/zinc/25/68/00/557256800.db2.gz	PAAJSFIPARZRRK-RVDMUPIBSA-N	-1	0	436.511	1.600	40	10		IDCBRM
CCOC(=O)CN1C(=O)/C(=C/N2N=C(c3ccc(F)cc3)C[C@@H]2C(=O)[O-])SC1=S	ZINC000256055583	568663550	/nfs/dbraw/zinc/66/35/50/568663550.db2.gz	MCFNDZJVLNBVSP-HRYODUOUSA-N	-1	0	437.474	1.954	40	10		IDCBRM