smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1/C(=C/c2cc(I)ccc2[O-])SC(=S)N1Cc1ccccc1 ZINC000059417953 569602956 /nfs/dbraw/zinc/60/29/56/569602956.db2.gz BSVAUJOPEJLBTG-DHDCSXOGSA-N -1 3 453.326 4.398 40 10 JICBHM COc1cc(-n2[n-]c(C)c(C=Nc3cc4[nH]c(=O)[nH]c4cc3N3CCCC3)c2=O)ccc1Cl ZINC000408529279 570187045 /nfs/dbraw/zinc/18/70/45/570187045.db2.gz HJOYBNAXABBZHR-QINSGFPZSA-N -1 3 466.929 4.249 40 10 JICBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCCSc1ccc(Cl)cc1 ZINC000020287275 555755746 /nfs/dbraw/zinc/75/57/46/555755746.db2.gz DNPOLYLZKDRLME-STZFKDTASA-N -1 3 488.953 4.170 40 10 JICBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCc1c[nH]c2ccc(C)cc12 ZINC000020287400 555755740 /nfs/dbraw/zinc/75/57/40/555755740.db2.gz LPTVYSZPOIGWQM-JLPGSUDCSA-N -1 3 487.585 4.458 40 10 JICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)c(OS(=O)(=O)c3ccc(C)cc3)c(Cl)c2)S1 ZINC000409081501 570121664 /nfs/dbraw/zinc/12/16/64/570121664.db2.gz PPWBERDYAHSGIH-CXUHLZMHSA-N -1 3 485.370 4.176 40 10 JICBHM CCN(CC)c1cc2c(cc1N=Cc1c(C)[n-]n(-c3ccc(C)cc3C)c1=O)n(C)c(=O)n2C ZINC000408529908 570187410 /nfs/dbraw/zinc/18/74/10/570187410.db2.gz KLXZYJBYRZFYCI-CYVLTUHYSA-N -1 3 460.582 4.059 40 10 JICBHM COc1ccc2c(c1)C=C[C@H]1N2[C@H](C(C)=O)C(=C([O-])c2ccccc2F)[C@]12C(=O)Nc1ccccc12 ZINC000009016140 554866335 /nfs/dbraw/zinc/86/63/35/554866335.db2.gz RQHRUNVIBHBZCX-GSTLAZBSSA-N -1 3 482.511 4.397 40 10 JICBHM COC(=O)C=c1[n-]n(-c2ccc(OC)cc2)c(=O)c1=C(C)NCCSc1ccc(Cl)cc1 ZINC000020287266 555755744 /nfs/dbraw/zinc/75/57/44/555755744.db2.gz NQXBDOIQJNSUIN-JCMHNJIXSA-N -1 3 473.982 4.270 40 10 JICBHM CCOC(=O)c1ccc(N2N=C(C)/C(=C\c3cc(Br)c([O-])c(OC)c3)C2=O)cc1 ZINC000015932053 556070839 /nfs/dbraw/zinc/07/08/39/556070839.db2.gz VBBCQZAJKGABEJ-CXUHLZMHSA-N -1 3 459.296 4.146 40 10 JICBHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Br)c1OCc1ccccc1F ZINC000032111795 556420462 /nfs/dbraw/zinc/42/04/62/556420462.db2.gz OLTBILABBKDFIL-RQZCQDPDSA-N -1 3 479.327 4.282 40 10 JICBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCc1ccc(Cl)cc1 ZINC000112294799 569861216 /nfs/dbraw/zinc/86/12/16/569861216.db2.gz CDBIXWDAZVWUIF-MOSHPQCFSA-N -1 3 454.939 4.279 40 10 JICBHM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)c(C)n1-c1ccncc1 ZINC000409096460 570126802 /nfs/dbraw/zinc/12/68/02/570126802.db2.gz JTNOHRNVHJNICN-LFIBNONCSA-N -1 3 455.301 4.462 40 10 JICBHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccc(Br)cc1 ZINC000015226315 555886943 /nfs/dbraw/zinc/88/69/43/555886943.db2.gz CAUJVEPPTJXFLM-VCHYOVAHSA-N -1 3 461.337 4.143 40 10 JICBHM O=C1C2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3[O-])[C@@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102724726 569817545 /nfs/dbraw/zinc/81/75/45/569817545.db2.gz HXJXFNLBXYUKAK-ACRUOGEOSA-N -1 3 465.849 4.005 40 10 JICBHM CCOC(=O)COc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc1 ZINC000409139877 570144080 /nfs/dbraw/zinc/14/40/80/570144080.db2.gz GBVOWEAUKWBWIF-WQRHYEAKSA-N -1 3 490.990 4.137 40 10 JICBHM COc1ccc([N+](=O)[O-])cc1/C=C1/SC(=S)N([N-]C(=O)c2ccc(C)cc2Cl)C1=O ZINC000409149570 570148647 /nfs/dbraw/zinc/14/86/47/570148647.db2.gz KBPRRSLCERHYGQ-CXUHLZMHSA-N -1 3 463.924 4.111 40 10 JICBHM CCN(CC)c1cc2c(cc1N=Cc1c(C)[n-]n(-c3ccc(C)c(Cl)c3)c1=O)n(C)c(=O)n2C ZINC000408529459 570187211 /nfs/dbraw/zinc/18/72/11/570187211.db2.gz JRXIPAPQBFXJBT-JXAWBTAJSA-N -1 3 481.000 4.404 40 10 JICBHM CC(C)N1C(=O)[C@H]2[C@H](ON(c3ccc(Cl)cc3)[C@@H]2c2cc(Br)ccc2[O-])C1=O ZINC000008741650 554643991 /nfs/dbraw/zinc/64/39/91/554643991.db2.gz XAOGRWMRVCSFFX-KURKYZTESA-N -1 3 465.731 4.063 40 10 JICBHM N=C1/C(=C\c2cc(Br)ccc2[O-])C(=O)N=C2SC(c3ccccc3Cl)=NN21 ZINC000026642446 556258489 /nfs/dbraw/zinc/25/84/89/556258489.db2.gz ROMVIZCXIJQYAQ-HARWERQGSA-N -1 3 461.728 4.476 40 10 JICBHM O=C1[C@H]2[C@H](ON(c3ccccc3)[C@@H]2c2cc(Br)ccc2[O-])C(=O)N1Cc1ccccc1 ZINC000100899918 569774719 /nfs/dbraw/zinc/77/47/19/569774719.db2.gz VHNYTVCNKBKVSK-VSKRKVRLSA-N -1 3 479.330 4.201 40 10 JICBHM NS(=O)(=O)c1ccc(N=Nc2nc3nc[n-]c(SCc4ccc(Cl)cc4)c-3n2)cc1 ZINC000104055095 569840144 /nfs/dbraw/zinc/84/01/44/569840144.db2.gz RYPFDBVJYSWRPG-QPLCGJKRSA-N -1 3 459.944 4.361 40 10 JICBHM NS(=O)(=O)c1ccc(N=Nc2nc3ncnc(SCc4ccc(Cl)cc4)c3[n-]2)cc1 ZINC000104055095 569840145 /nfs/dbraw/zinc/84/01/45/569840145.db2.gz RYPFDBVJYSWRPG-QPLCGJKRSA-N -1 3 459.944 4.361 40 10 JICBHM NS(=O)(=O)c1ccc(N=Nc2nc3[n-]cnc(SCc4ccc(Cl)cc4)c-3n2)cc1 ZINC000104055095 569840146 /nfs/dbraw/zinc/84/01/46/569840146.db2.gz RYPFDBVJYSWRPG-QPLCGJKRSA-N -1 3 459.944 4.361 40 10 JICBHM NS(=O)(=O)c1ccc(N=Nc2nc3c([n-]2)ncnc3SCc2ccc(Cl)cc2)cc1 ZINC000104055095 569840147 /nfs/dbraw/zinc/84/01/47/569840147.db2.gz RYPFDBVJYSWRPG-QPLCGJKRSA-N -1 3 459.944 4.361 40 10 JICBHM COc1ccc(Br)cc1S(=O)(=O)[N-]Cc1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000225625290 570010492 /nfs/dbraw/zinc/01/04/92/570010492.db2.gz VGBLKZWUPGFYHX-OAHLLOKOSA-N -1 3 453.402 4.173 40 10 JICBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3cc(Cl)ccc3Cl)cc2)S1 ZINC000408751676 570034543 /nfs/dbraw/zinc/03/45/43/570034543.db2.gz BJJPASRXCVUENZ-IUXPMGMMSA-N -1 3 464.330 4.117 40 10 JICBHM C[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260837095 570159842 /nfs/dbraw/zinc/15/98/42/570159842.db2.gz DCFZIBFOWIVTAN-DLBZAZTESA-N -1 3 485.635 4.066 40 10 JICBHM CCc1cc2c(=O)c(-c3nc(C)cs3)coc2c(CN2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)c1[O-] ZINC000011867630 555844821 /nfs/dbraw/zinc/84/48/21/555844821.db2.gz NGMQEYYXETZRSP-FUHWJXTLSA-N -1 3 489.597 4.274 40 10 JICBHM CCOc1cc(/C=C2/SC(=S)N(CC(C)C)C2=O)cc(I)c1[O-] ZINC000036613133 569778062 /nfs/dbraw/zinc/77/80/62/569778062.db2.gz HKZWKNURHXKPSN-NTUHNPAUSA-N -1 3 463.362 4.253 40 10 JICBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)c(Br)cc1OCc1ccc(F)cc1 ZINC000408990898 570093949 /nfs/dbraw/zinc/09/39/49/570093949.db2.gz WYQCGQFJRZQOPC-LSCVHKIXSA-N -1 3 479.327 4.282 40 10 JICBHM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C(F)(F)F)c3)C2=O)c(C)n1-c1ccncc1 ZINC000409245275 570183813 /nfs/dbraw/zinc/18/38/13/570183813.db2.gz QDRVTBPFUQAUOG-YBFXNURJSA-N -1 3 470.476 4.339 40 10 JICBHM CCN(CC)c1cc2c(cc1N=Cc1c(C)[n-]n(-c3ccc(Cl)c(OC)c3)c1=O)n(C)c(=O)n2C ZINC000408527209 570186416 /nfs/dbraw/zinc/18/64/16/570186416.db2.gz CZVFPRSLLDFINV-VKAVYKQESA-N -1 3 496.999 4.104 40 10 JICBHM COc1cc(/C=C2\SC(=S)N(Cc3ccccc3)C2=O)cc(I)c1[O-] ZINC000409330676 570204061 /nfs/dbraw/zinc/20/40/61/570204061.db2.gz LWPJCDIMQKUFKB-DHDCSXOGSA-N -1 3 483.352 4.407 40 10 JICBHM COC(=O)CCCCCN1C(=O)/C(=C/c2cc(Br)c([O-])c(OC)c2)SC1=S ZINC000001768411 194135510 /nfs/dbraw/zinc/13/55/10/194135510.db2.gz FOEPYNIGMYSDSL-UVTDQMKNSA-N -1 3 474.398 4.098 40 10 JICBHM COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCCSc1ccc(Cl)cc1 ZINC000020287269 555755724 /nfs/dbraw/zinc/75/57/24/555755724.db2.gz SWQZUGZFEMKWPZ-STZFKDTASA-N -1 3 461.946 4.401 40 10 JICBHM COc1cccc(C2N(Cc3cccc(OC)c3O)CCCN2Cc2cccc(OC)c2O)c1[O-] ZINC000019325971 556341342 /nfs/dbraw/zinc/34/13/42/556341342.db2.gz PLODNVKRHCDZOL-UHFFFAOYSA-N -1 3 480.561 4.236 40 10 JICBHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(Br)ccc2O)cc1 ZINC000096178810 569736975 /nfs/dbraw/zinc/73/69/75/569736975.db2.gz DEPWPUMCHQMHRH-FKBYEOEOSA-N -1 3 495.329 4.214 40 10 JICBHM COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc(Br)c1[O-] ZINC000040940258 569834843 /nfs/dbraw/zinc/83/48/43/569834843.db2.gz WGLAZNSIDWYASB-RIYZIHGNSA-N -1 3 499.795 4.363 40 10 JICBHM COc1ccc(Br)cc1S(=O)(=O)[N-][C@H](C)c1ccc(N2CCCCC2)cc1 ZINC000223979973 569929297 /nfs/dbraw/zinc/92/92/97/569929297.db2.gz YHXHJYYNEGBMDW-OAHLLOKOSA-N -1 3 453.402 4.488 40 10 JICBHM C[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000224480083 569945765 /nfs/dbraw/zinc/94/57/65/569945765.db2.gz DCFZIBFOWIVTAN-SJORKVTESA-N -1 3 485.635 4.066 40 10 JICBHM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCCC1 ZINC000408532212 570188423 /nfs/dbraw/zinc/18/84/23/570188423.db2.gz PXYGUFYTGUXOKW-VBKFSLOCSA-N -1 3 481.354 4.350 40 10 JICBHM CCCOc1c(Br)cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1Br ZINC000027905140 556309585 /nfs/dbraw/zinc/30/95/85/556309585.db2.gz HBXDUYSUJUVNGQ-KPKJPENVSA-N -1 3 462.163 4.107 40 10 JICBHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc(OC)c2O)cc1 ZINC000101083943 569781913 /nfs/dbraw/zinc/78/19/13/569781913.db2.gz GJVVOBSDBLTNQQ-CUYJMHBOSA-N -1 3 474.513 4.241 40 10 JICBHM CCOc1cc(/C=C2/SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(Br)c1[O-] ZINC000206884512 569874815 /nfs/dbraw/zinc/87/48/15/569874815.db2.gz DXJHDEAFEZMIKE-XNTDXEJSSA-N -1 3 479.377 4.100 40 10 JICBHM C[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(N2CCC(C)CC2)cc1 ZINC000225808608 570022912 /nfs/dbraw/zinc/02/29/12/570022912.db2.gz RDNKSWQGZPQAHR-QGZVFWFLSA-N -1 3 485.635 4.066 40 10 JICBHM COc1ccc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc1[N+](=O)[O-] ZINC000409143381 570145576 /nfs/dbraw/zinc/14/55/76/570145576.db2.gz DVUGCQKIBHRYCK-CXUHLZMHSA-N -1 3 463.924 4.111 40 10 JICBHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCC(=O)Nc1cccc(C)c1 ZINC000408533277 570188920 /nfs/dbraw/zinc/18/89/20/570188920.db2.gz XUJRVEOHWCFEAB-ODLFYWEKSA-N -1 3 487.965 4.171 40 10 JICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccccc2OCC(=O)Nc2ccc(Cl)c(Cl)c2)S1 ZINC000408552609 570195538 /nfs/dbraw/zinc/19/55/38/570195538.db2.gz KGSFKZMORIAGCF-CAOOACKPSA-N -1 3 464.330 4.117 40 10 JICBHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(Br)ccc2O)cc1 ZINC000004009285 194369349 /nfs/dbraw/zinc/36/93/49/194369349.db2.gz DEPWPUMCHQMHRH-VSKRKVRLSA-N -1 3 495.329 4.214 40 10 JICBHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Br)c1OCc1ccc(C)cc1 ZINC000032109991 556420213 /nfs/dbraw/zinc/42/02/13/556420213.db2.gz RMUFWRBFJBNDTQ-VCHYOVAHSA-N -1 3 475.364 4.452 40 10 JICBHM Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000223274487 569905863 /nfs/dbraw/zinc/90/58/63/569905863.db2.gz RCXYBXOIDIWPOV-ZEQRLZLVSA-N -1 3 477.634 4.030 40 10 JICBHM CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3/SC([N-]C(C)=O)=NC3=O)c1C)CCCC2 ZINC000408740953 570032188 /nfs/dbraw/zinc/03/21/88/570032188.db2.gz FMUYSOQUAJGORM-WOJGMQOQSA-N -1 3 471.604 4.318 40 10 JICBHM Cc1[n-]n(-c2cc(Cl)ccc2Cl)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCOCC1 ZINC000408526434 570185977 /nfs/dbraw/zinc/18/59/77/570185977.db2.gz BHTQMTFDRIXFJL-KAMYIIQDSA-N -1 3 487.347 4.130 40 10 JICBHM CCn1c2ccc(N=Cc3c(C)[n-]n(-c4ccc(Br)cc4)c3=O)cc2n(CC)c1=O ZINC000408531435 570188111 /nfs/dbraw/zinc/18/81/11/570188111.db2.gz KNDKSMHQYSERSO-AQTBWJFISA-N -1 3 468.355 4.324 40 10 JICBHM COc1ccc2c(c1)C=C[C@H]1N2[C@@H](C(C)=O)C(=C([O-])c2ccccc2F)[C@]12C(=O)Nc1ccccc12 ZINC000009016141 554866485 /nfs/dbraw/zinc/86/64/85/554866485.db2.gz RQHRUNVIBHBZCX-NANFOGFDSA-N -1 3 482.511 4.397 40 10 JICBHM COc1cccc([C@H]2[C@@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c1O ZINC000018144265 556293985 /nfs/dbraw/zinc/29/39/85/556293985.db2.gz ABBJGWSFAACZDO-FUDKSRODSA-N -1 3 464.905 4.414 40 10 JICBHM CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000090443214 569720749 /nfs/dbraw/zinc/72/07/49/569720749.db2.gz SCPFZMLSOGXVIX-VJBWXMMDSA-N -1 3 492.919 4.365 40 10 JICBHM CCN(CC)c1cc2[nH]c(=O)[nH]c2cc1N=Cc1c(C)[n-]n(-c2ccc(Cl)c(OC)c2)c1=O ZINC000408534856 570189657 /nfs/dbraw/zinc/18/96/57/570189657.db2.gz RMLNVHFFPZFLQZ-QINSGFPZSA-N -1 3 468.945 4.495 40 10 JICBHM COC(=O)C1=C(C)N(c2ccc(OC)c(OC)c2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000408581835 570206844 /nfs/dbraw/zinc/20/68/44/570206844.db2.gz AREZRLSMJPIEBE-YBEGLDIGSA-N -1 3 474.307 4.049 40 10 JICBHM CCOc1cc(/C=C2\SC(=S)N(CC(C)C)C2=O)cc(I)c1[O-] ZINC000096577057 569741563 /nfs/dbraw/zinc/74/15/63/569741563.db2.gz HKZWKNURHXKPSN-QPEQYQDCSA-N -1 3 463.362 4.253 40 10 JICBHM O=C1[C@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@H]2c1ccc(O)c(O)c1 ZINC000102761679 569822179 /nfs/dbraw/zinc/82/21/79/569822179.db2.gz JKOBNXOZGUFQCX-DSITVLBTSA-N -1 3 452.466 4.302 40 10 JICBHM O=C1[C@@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1 ZINC000102761676 569822291 /nfs/dbraw/zinc/82/22/91/569822291.db2.gz JKOBNXOZGUFQCX-GVAUOCQISA-N -1 3 452.466 4.302 40 10 JICBHM O=C1N=C2SC(c3cccnc3)=NN2C(=O)/C1=C/c1cc(Cc2ccccc2Cl)ccc1[O-] ZINC000041074337 569835069 /nfs/dbraw/zinc/83/50/69/569835069.db2.gz VZYBERINAYBLKJ-LDADJPATSA-N -1 3 474.929 4.248 40 10 JICBHM C[C@@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000224480028 569945790 /nfs/dbraw/zinc/94/57/90/569945790.db2.gz DCFZIBFOWIVTAN-IAGOWNOFSA-N -1 3 485.635 4.066 40 10 JICBHM C[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(N2CCC(C)CC2)cc1 ZINC000225808625 570022849 /nfs/dbraw/zinc/02/28/49/570022849.db2.gz RDNKSWQGZPQAHR-KRWDZBQOSA-N -1 3 485.635 4.066 40 10 JICBHM CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1cc(Br)c([O-])cc1O ZINC000409034755 570106329 /nfs/dbraw/zinc/10/63/29/570106329.db2.gz QYNLDBKPMJERBR-FARCUNLSSA-N -1 3 463.156 4.362 40 10 JICBHM COc1cc(OC)c(OC)cc1/C=C1/SC(=S)N([N-]C(=O)c2ccc(C)cc2Cl)C1=O ZINC000409139251 570143733 /nfs/dbraw/zinc/14/37/33/570143733.db2.gz AVIZLSVSNNRAFE-GIJQJNRQSA-N -1 3 478.979 4.220 40 10 JICBHM COc1cc(/C=C2/SC(=S)N([N-]C(=O)c3ccc(C)cc3Cl)C2=O)cc(OC)c1OC ZINC000409162131 570152357 /nfs/dbraw/zinc/15/23/57/570152357.db2.gz RUKGDBXFVJMZDT-LICLKQGHSA-N -1 3 478.979 4.220 40 10 JICBHM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(Cl)c3)C2=O)c(C)n1-c1ccncc1 ZINC000409255785 570186809 /nfs/dbraw/zinc/18/68/09/570186809.db2.gz ZQFZNLIYNAAGKG-YBFXNURJSA-N -1 3 450.951 4.282 40 10 JICBHM CCOC(=O)c1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3[O-])C(C(=O)OC)=C2C)cc1 ZINC000408587830 570208447 /nfs/dbraw/zinc/20/84/47/570208447.db2.gz UZGXVGXWWHOUQB-PDGQHHTCSA-N -1 3 486.318 4.209 40 10 JICBHM CCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000408588893 570208646 /nfs/dbraw/zinc/20/86/46/570208646.db2.gz WXVOEOYHFFDGCW-PDGQHHTCSA-N -1 3 458.308 4.431 40 10 JICBHM Nc1c(Oc2ccc(S(=O)(=O)Oc3ccccc3)cc2)cc([O-])c2c1C(=O)c1ccccc1C2=O ZINC000025560060 556221266 /nfs/dbraw/zinc/22/12/66/556221266.db2.gz DTUDRGWMJRFMFF-UHFFFAOYSA-N -1 3 487.489 4.310 40 10 JICBHM CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000017824582 556267788 /nfs/dbraw/zinc/26/77/88/556267788.db2.gz SCPFZMLSOGXVIX-VABKMULXSA-N -1 3 492.919 4.365 40 10 JICBHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000100626314 569765835 /nfs/dbraw/zinc/76/58/35/569765835.db2.gz JZDDPAXVSIKVSU-VXNXHJTFSA-N -1 3 477.948 4.466 40 10 JICBHM COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(Br)cc1 ZINC000112295171 569861190 /nfs/dbraw/zinc/86/11/90/569861190.db2.gz RDIOCKLLDZDQPI-MOSHPQCFSA-N -1 3 458.312 4.110 40 10 JICBHM COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c1O ZINC000101050330 569780520 /nfs/dbraw/zinc/78/05/20/569780520.db2.gz ABBJGWSFAACZDO-GIWBLDEGSA-N -1 3 464.905 4.414 40 10 JICBHM O=C1C2ON(c3ccccc3)[C@@H](c3ccc([N+](=O)[O-])cc3[O-])[C@H]2C(=O)N1c1ccc(Cl)cc1 ZINC000102724733 569817825 /nfs/dbraw/zinc/81/78/25/569817825.db2.gz HXJXFNLBXYUKAK-HKBOAZHASA-N -1 3 465.849 4.005 40 10 JICBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCCc1ccc(Cl)cc1 ZINC000112299145 569861254 /nfs/dbraw/zinc/86/12/54/569861254.db2.gz RXYXIVJLNGHWOX-STZFKDTASA-N -1 3 468.966 4.322 40 10 JICBHM COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C(F)(F)F)cc(I)c1[O-] ZINC000408970116 570088641 /nfs/dbraw/zinc/08/86/41/570088641.db2.gz AZMQWKATCLZOGN-GHXNOFRVSA-N -1 3 488.203 4.354 40 10 JICBHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1NC(=O)c1cccc(Cl)c1 ZINC000408557545 570198317 /nfs/dbraw/zinc/19/83/17/570198317.db2.gz NPBVHQQWWWXBPT-UHFFFAOYSA-N -1 3 460.895 4.130 40 10 JICBHM CC(C)N1C(=O)[C@H]2ON(c3ccc(Cl)cc3)[C@H](c3cc(Br)ccc3[O-])[C@@H]2C1=O ZINC000100900991 569774707 /nfs/dbraw/zinc/77/47/07/569774707.db2.gz XAOGRWMRVCSFFX-KSZLIROESA-N -1 3 465.731 4.063 40 10 JICBHM CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000101144346 569784442 /nfs/dbraw/zinc/78/44/42/569784442.db2.gz NCMVZFVLJJQUDY-VJBWXMMDSA-N -1 3 492.919 4.365 40 10 JICBHM COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000102744725 569819671 /nfs/dbraw/zinc/81/96/71/569819671.db2.gz JAIXRIXGWKMHOY-JAXLGGSGSA-N -1 3 495.329 4.214 40 10 JICBHM COc1ccc(Br)cc1S(=O)(=O)[N-][C@@H](C)c1ccc(N2CCCCC2)cc1 ZINC000223979922 569929281 /nfs/dbraw/zinc/92/92/81/569929281.db2.gz YHXHJYYNEGBMDW-HNNXBMFYSA-N -1 3 453.402 4.488 40 10 JICBHM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C ZINC000408530580 570187696 /nfs/dbraw/zinc/18/76/96/570187696.db2.gz JGMMQBISQZFRKM-CYVLTUHYSA-N -1 3 478.984 4.239 40 10 JICBHM O=C(CCCCCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S)[N-]C1=NCCS1 ZINC000008820185 554706885 /nfs/dbraw/zinc/70/68/85/554706885.db2.gz BIABCBBCPDDUEI-QINSGFPZSA-N -1 3 454.042 4.321 40 10 JICBHM CC(=Nc1ccc(Cn2cnnc2)cc1)c1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1 ZINC000020288206 555757168 /nfs/dbraw/zinc/75/71/68/555757168.db2.gz NELBXQBMMMAWRB-MOHJPFBDSA-N -1 3 479.500 4.372 40 10 JICBHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Br)c1OCc1cccc(F)c1 ZINC000032111833 556420771 /nfs/dbraw/zinc/42/07/71/556420771.db2.gz WILMISFNWACLDH-RQZCQDPDSA-N -1 3 479.327 4.282 40 10 JICBHM COc1cccc([C@H]2[C@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000102744731 569819624 /nfs/dbraw/zinc/81/96/24/569819624.db2.gz JAIXRIXGWKMHOY-RZUBCFFCSA-N -1 3 495.329 4.214 40 10 JICBHM Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000223274415 569905848 /nfs/dbraw/zinc/90/58/48/569905848.db2.gz RCXYBXOIDIWPOV-BJKOFHAPSA-N -1 3 477.634 4.030 40 10 JICBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)S1 ZINC000408758939 570036327 /nfs/dbraw/zinc/03/63/27/570036327.db2.gz VDAMYCBQKHPBNH-IUXPMGMMSA-N -1 3 464.330 4.117 40 10 JICBHM CCCN1C(=O)/C(=C\c2cc(Br)c([O-])c(OC)c2)C(=O)N(c2ccccc2)C1=S ZINC000409022735 570103482 /nfs/dbraw/zinc/10/34/82/570103482.db2.gz RIESKUXAHPYZTC-XNTDXEJSSA-N -1 3 475.364 4.117 40 10 JICBHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000006144454 554510301 /nfs/dbraw/zinc/51/03/01/554510301.db2.gz JZDDPAXVSIKVSU-SGNDLWITSA-N -1 3 477.948 4.466 40 10 JICBHM COC(=O)C1=C(C)N(CCc2ccc(OC)cc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014414362 555813212 /nfs/dbraw/zinc/81/32/12/555813212.db2.gz QDOQBEBRIIMMCC-UYRXBGFRSA-N -1 3 472.335 4.079 40 10 JICBHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000100626315 569765838 /nfs/dbraw/zinc/76/58/38/569765838.db2.gz JZDDPAXVSIKVSU-HJOGWXRNSA-N -1 3 477.948 4.466 40 10 JICBHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc(OC)c2O)cc1 ZINC000101083951 569781904 /nfs/dbraw/zinc/78/19/04/569781904.db2.gz GJVVOBSDBLTNQQ-ARNLJNQMSA-N -1 3 474.513 4.241 40 10 JICBHM O=C1[C@@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000102741905 569819222 /nfs/dbraw/zinc/81/92/22/569819222.db2.gz SEACTRIXNQFUIF-ACRUOGEOSA-N -1 3 483.293 4.345 40 10 JICBHM Cc1[n-]n(-c2ccc(Br)c(C)c2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N(C)C ZINC000408530109 570187584 /nfs/dbraw/zinc/18/75/84/570187584.db2.gz IRXXHQUWCWSICX-UVTDQMKNSA-N -1 3 469.343 4.124 40 10 JICBHM Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1C=Nc1cc2c(cc1N1CCCC1)n(C)c(=O)n2C ZINC000408535378 570189875 /nfs/dbraw/zinc/18/98/75/570189875.db2.gz SMEVCPUSYRCPJF-FXBPSFAMSA-N -1 3 480.572 4.349 40 10 JICBHM O=C1[C@H]2C(=C([O-])N1c1ccc(F)cc1)ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000102741910 569819136 /nfs/dbraw/zinc/81/91/36/569819136.db2.gz SEACTRIXNQFUIF-HKBOAZHASA-N -1 3 483.293 4.345 40 10 JICBHM Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000223274312 569905818 /nfs/dbraw/zinc/90/58/18/569905818.db2.gz RCXYBXOIDIWPOV-DNQXCXABSA-N -1 3 477.634 4.030 40 10 JICBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Cl)ccc2OCC(=O)Nc2ccc(Cl)cc2)S1 ZINC000408532840 570188599 /nfs/dbraw/zinc/18/85/99/570188599.db2.gz WGQQRCWEGRGVQH-MFOYZWKCSA-N -1 3 464.330 4.117 40 10 JICBHM COc1ccc(OC)c(/C=C2/SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)c1 ZINC000001251544 194080033 /nfs/dbraw/zinc/08/00/33/194080033.db2.gz CYDMFIRNRANBLT-MHWRWJLKSA-N -1 3 479.377 4.013 40 10 JICBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)NCCc1c[nH]c2ccc(Cl)cc12 ZINC000020287418 555755722 /nfs/dbraw/zinc/75/57/22/555755722.db2.gz WBPVTOGQNMYLLC-UCQKPKSFSA-N -1 3 495.923 4.102 40 10 JICBHM O=C1[C@H]2ON(c3ccccc3)[C@@H](c3cc(Br)ccc3[O-])[C@@H]2C(=O)N1Cc1ccccc1 ZINC000018067438 556282614 /nfs/dbraw/zinc/28/26/14/556282614.db2.gz VHNYTVCNKBKVSK-FKBYEOEOSA-N -1 3 479.330 4.201 40 10 JICBHM CN(C)c1ccc([C@H]2[C@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102752239 569821108 /nfs/dbraw/zinc/82/11/08/569821108.db2.gz NCMVZFVLJJQUDY-XPWALMASSA-N -1 3 492.919 4.365 40 10 JICBHM COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(Br)cc1 ZINC000112297378 569861240 /nfs/dbraw/zinc/86/12/40/569861240.db2.gz PQTLRTJRUOVCQR-UNOMPAQXSA-N -1 3 473.283 4.009 40 10 JICBHM CCCCS(=O)(=O)c1ccc(Oc2cc([O-])c3c(c2N)C(=O)c2ccccc2C3=O)cc1 ZINC000004830756 520942404 /nfs/dbraw/zinc/94/24/04/520942404.db2.gz GSLQYSYCMSQUAE-UHFFFAOYSA-N -1 3 451.500 4.116 40 10 JICBHM CCSc1nnc2c(n1)O[C@@H](c1cc(I)ccc1[O-])Nc1ccccc1-2 ZINC000008742101 554644806 /nfs/dbraw/zinc/64/48/06/554644806.db2.gz USBXHELBOBGGBS-INIZCTEOSA-N -1 3 478.315 4.464 40 10 JICBHM O=C([O-])[C@H](CC(=O)c1ccc(C2CCCCC2)cc1)N1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000008742263 554644856 /nfs/dbraw/zinc/64/48/56/554644856.db2.gz UEPONKRYMQTHCN-QHCPKHFHSA-N -1 3 464.562 4.311 40 10 JICBHM CCOc1cc(/C=C2\SC(=S)N([N-]C(=O)c3ccc(F)c(Cl)c3)C2=O)ccc1O ZINC000008820702 554707666 /nfs/dbraw/zinc/70/76/66/554707666.db2.gz SDYOHFMLMWRJST-PXNMLYILSA-N -1 3 452.916 4.130 40 10 JICBHM O=C1[C@H]2ON(c3ccccc3)[C@H](c3cc(Br)ccc3[O-])[C@@H]2C(=O)N1Cc1ccccc1 ZINC000017821628 556267310 /nfs/dbraw/zinc/26/73/10/556267310.db2.gz VHNYTVCNKBKVSK-BDTNDASRSA-N -1 3 479.330 4.201 40 10 JICBHM COC(=O)C1=C(C)N(c2cccc(C(C)=O)c2)C(=O)C1=Cc1cc(Br)ccc1[O-] ZINC000035198484 569678128 /nfs/dbraw/zinc/67/81/28/569678128.db2.gz AKOANUGKIKHDDM-WQRHYEAKSA-N -1 3 456.292 4.235 40 10 JICBHM COc1cc(C=C2SC(Nc3ccc(C)cc3)=NC2=O)cc(I)c1[O-] ZINC000107706871 569857091 /nfs/dbraw/zinc/85/70/91/569857091.db2.gz HKZCNPUIXSHPIU-DHDCSXOGSA-N -1 3 466.300 4.396 40 10 JICBHM Cc1cc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCN(C)C)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000223274361 569905865 /nfs/dbraw/zinc/90/58/65/569905865.db2.gz RCXYBXOIDIWPOV-RPWUZVMVSA-N -1 3 477.634 4.030 40 10 JICBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCC(=O)Nc1ccc(Cl)cc1 ZINC000408532852 570188662 /nfs/dbraw/zinc/18/86/62/570188662.db2.gz WILMTHJOLGGYDJ-MFOYZWKCSA-N -1 3 494.356 4.126 40 10 JICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)cc2)S1 ZINC000408555046 570196548 /nfs/dbraw/zinc/19/65/48/570196548.db2.gz VDAMYCBQKHPBNH-CAOOACKPSA-N -1 3 464.330 4.117 40 10 JICBHM CCCOc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cccc(OC)c2O)cc1 ZINC000013750428 555609314 /nfs/dbraw/zinc/60/93/14/555609314.db2.gz GJVVOBSDBLTNQQ-LSQMVHIFSA-N -1 3 474.513 4.241 40 10 JICBHM COc1cccc(CN2CCCN(Cc3cccc(OC)c3O)C2c2ccccc2[O-])c1O ZINC000019325974 556341786 /nfs/dbraw/zinc/34/17/86/556341786.db2.gz CKCXMGRYCICVGF-UHFFFAOYSA-N -1 3 450.535 4.227 40 10 JICBHM O=C1/C(=C/c2cc(I)ccc2[O-])SC(=S)N1c1ccc([N+](=O)[O-])cc1 ZINC000113830643 569862005 /nfs/dbraw/zinc/86/20/05/569862005.db2.gz DPBLKODKPOBQJN-ZSOIEALJSA-N -1 3 484.296 4.311 40 10 JICBHM CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc([N+](=O)[O-])cc4)C([O-])=C3ON2c2ccc(Cl)cc2)cc1 ZINC000137538586 569864995 /nfs/dbraw/zinc/86/49/95/569864995.db2.gz SCPFZMLSOGXVIX-RJGXRXQPSA-N -1 3 492.919 4.365 40 10 JICBHM COC(=O)C=c1[n-]n(-c2ccc(OC)cc2)c(=O)c1=C(C)NCCc1c[nH]c2ccc(Cl)cc12 ZINC000020287409 555755716 /nfs/dbraw/zinc/75/57/16/555755716.db2.gz OQXBYBNGVLYYOB-IWIPYMOSSA-N -1 3 480.952 4.202 40 10 JICBHM NS(=O)(=O)c1ccc(N=Nc2nc3nc[n-]c(SCc4ccc(Cl)cc4)c-3n2)cc1 ZINC000017005311 556199417 /nfs/dbraw/zinc/19/94/17/556199417.db2.gz RYPFDBVJYSWRPG-OCEACIFDSA-N -1 3 459.944 4.361 40 10 JICBHM NS(=O)(=O)c1ccc(N=Nc2nc3ncnc(SCc4ccc(Cl)cc4)c3[n-]2)cc1 ZINC000017005311 556199419 /nfs/dbraw/zinc/19/94/19/556199419.db2.gz RYPFDBVJYSWRPG-OCEACIFDSA-N -1 3 459.944 4.361 40 10 JICBHM NS(=O)(=O)c1ccc(N=Nc2nc3[n-]cnc(SCc4ccc(Cl)cc4)c-3n2)cc1 ZINC000017005311 556199423 /nfs/dbraw/zinc/19/94/23/556199423.db2.gz RYPFDBVJYSWRPG-OCEACIFDSA-N -1 3 459.944 4.361 40 10 JICBHM NS(=O)(=O)c1ccc(N=Nc2nc3c([n-]2)ncnc3SCc2ccc(Cl)cc2)cc1 ZINC000017005311 556199425 /nfs/dbraw/zinc/19/94/25/556199425.db2.gz RYPFDBVJYSWRPG-OCEACIFDSA-N -1 3 459.944 4.361 40 10 JICBHM CC(C)N1C(=O)[C@H]2ON(c3ccc(Cl)cc3)[C@@H](c3cc(Br)ccc3[O-])[C@@H]2C1=O ZINC000018202519 556309226 /nfs/dbraw/zinc/30/92/26/556309226.db2.gz XAOGRWMRVCSFFX-BZSNNMDCSA-N -1 3 465.731 4.063 40 10 JICBHM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc(N2CCOCC2)c(Br)c1 ZINC000106693023 569854694 /nfs/dbraw/zinc/85/46/94/569854694.db2.gz LKAIVFXFGLCOFM-ZDLGFXPLSA-N -1 3 462.369 4.017 40 10 JICBHM COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408891903 570065880 /nfs/dbraw/zinc/06/58/80/570065880.db2.gz FBXAAEVLZOFNAI-JWGURIENSA-N -1 3 473.525 4.478 40 10 JICBHM CCN(CC)c1cc2c(cc1N=Cc1c(C)[n-]n(-c3ccc(C)c(C)c3)c1=O)n(C)c(=O)n2C ZINC000408526846 570186290 /nfs/dbraw/zinc/18/62/90/570186290.db2.gz CNMJTZKXDPUVSH-HKWRFOASSA-N -1 3 460.582 4.059 40 10 JICBHM CCN(CC)c1cc2c(cc1N=Cc1c(C)[n-]n(-c3ccc(Cl)cc3)c1=O)n(C)c(=O)n2C ZINC000408534347 570189316 /nfs/dbraw/zinc/18/93/16/570189316.db2.gz QLRJNKSCJZVZMM-JXAWBTAJSA-N -1 3 466.973 4.095 40 10 JICBHM COc1cccc(/C=C2/SC(=S)N([N-]C(=O)c3ccccc3Br)C2=O)c1OC ZINC000001305311 194083015 /nfs/dbraw/zinc/08/30/15/194083015.db2.gz PTVULXGJCISXAI-XNTDXEJSSA-N -1 3 479.377 4.013 40 10 JICBHM CCSc1nnc2c(n1)O[C@H](c1cc(I)ccc1[O-])Nc1ccccc1-2 ZINC000008742102 521800113 /nfs/dbraw/zinc/80/01/13/521800113.db2.gz USBXHELBOBGGBS-MRXNPFEDSA-N -1 3 478.315 4.464 40 10 JICBHM O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cc(Cl)ccc1[O-] ZINC000008819611 554705452 /nfs/dbraw/zinc/70/54/52/554705452.db2.gz VLDNTPIXHNKBOF-NVMNQCDNSA-N -1 3 476.963 4.394 40 10 JICBHM COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccc(Cl)cc3)C2=O)cc(Cl)c1[O-] ZINC000409328621 570203080 /nfs/dbraw/zinc/20/30/80/570203080.db2.gz ZAQADMOVJWFUDI-ZSOIEALJSA-N -1 3 455.344 4.254 40 10 JICBHM COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NCCc1c[nH]c2ccc(Cl)cc12 ZINC000020287412 555755736 /nfs/dbraw/zinc/75/57/36/555755736.db2.gz KMJGTIKYLFSIRC-UCQKPKSFSA-N -1 3 468.916 4.332 40 10 JICBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(Cl)cc3)c(Cl)c2)S1 ZINC000033782004 569634684 /nfs/dbraw/zinc/63/46/84/569634684.db2.gz GXLWSHVCHATQCG-MFOYZWKCSA-N -1 3 464.330 4.117 40 10 JICBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(C)n(-c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)c2C)S1 ZINC000408766185 570037984 /nfs/dbraw/zinc/03/79/84/570037984.db2.gz PNPWLWKNSVQLOC-JAIQZWGSSA-N -1 3 477.502 4.296 40 10 JICBHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)ccc1OCC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000408551784 570195353 /nfs/dbraw/zinc/19/53/53/570195353.db2.gz MOBIKZLANQHCDW-QGMBQPNBSA-N -1 3 494.356 4.126 40 10 JICBHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccc(Cl)cc2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000006144453 554510280 /nfs/dbraw/zinc/51/02/80/554510280.db2.gz JZDDPAXVSIKVSU-SMIHKQSGSA-N -1 3 477.948 4.466 40 10 JICBHM COC(=O)C1=C(C)N(Cc2ccc(OC)cc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014414440 555813202 /nfs/dbraw/zinc/81/32/02/555813202.db2.gz AWBQCUNUSZEDAN-WQRHYEAKSA-N -1 3 458.308 4.036 40 10 JICBHM CCOc1ccc(N2C(=O)/C(=C\c3cc(Br)ccc3[O-])C(C(=O)OC)=C2C)cc1 ZINC000014414568 555813218 /nfs/dbraw/zinc/81/32/18/555813218.db2.gz QZQASWQBFACJEG-PDGQHHTCSA-N -1 3 458.308 4.431 40 10 JICBHM COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)c(Cl)c(I)c1[O-] ZINC000101602693 569801695 /nfs/dbraw/zinc/80/16/95/569801695.db2.gz GSEQYAPIKVUXCJ-JYRVWZFOSA-N -1 3 468.678 4.465 40 10 JICBHM O=C1/C(=C\c2cc(I)ccc2[O-])SC(=S)N1c1ccc([N+](=O)[O-])cc1 ZINC000113830641 569861987 /nfs/dbraw/zinc/86/19/87/569861987.db2.gz DPBLKODKPOBQJN-RIYZIHGNSA-N -1 3 484.296 4.311 40 10 JICBHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCN(c2ccccc2)CC1 ZINC000408529273 570187147 /nfs/dbraw/zinc/18/71/47/570187147.db2.gz HJJKOPPBCHNBQO-PYCFMQQDSA-N -1 3 493.571 4.314 40 10 JICBHM COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1NC(=O)c1ccc(Cl)cc1 ZINC000408559723 570200056 /nfs/dbraw/zinc/20/00/56/570200056.db2.gz XXMYREZGFPCWBM-UHFFFAOYSA-N -1 3 460.895 4.130 40 10 JICBHM CCOc1ccc(NC(C)=c2c(=O)n(-c3nc4ccccc4s3)[n-]c2=CC(=O)OC)cc1 ZINC000020287593 555756151 /nfs/dbraw/zinc/75/61/51/555756151.db2.gz KMVSQFLBIXKHTG-STZFKDTASA-N -1 3 450.520 4.347 40 10 JICBHM CCOc1ccc(N=C(C)c2c(CC(=O)OC)[n-]n(-c3nc4ccccc4s3)c2=O)cc1 ZINC000020287593 555756154 /nfs/dbraw/zinc/75/61/54/555756154.db2.gz KMVSQFLBIXKHTG-STZFKDTASA-N -1 3 450.520 4.347 40 10 JICBHM CCOC(=O)C1=C(C)N(CCc2ccccc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014415145 555813914 /nfs/dbraw/zinc/81/39/14/555813914.db2.gz QQFCSPIFWNSMIQ-RGEXLXHISA-N -1 3 456.336 4.460 40 10 JICBHM CCCOc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cccc(OC)c2O)cc1 ZINC000035828535 569712760 /nfs/dbraw/zinc/71/27/60/569712760.db2.gz GJVVOBSDBLTNQQ-OYRHQHFDSA-N -1 3 474.513 4.241 40 10 JICBHM CCCCN1C(=O)/C(=C\c2cc(I)c([O-])c(OCC)c2)SC1=S ZINC000036613123 569778071 /nfs/dbraw/zinc/77/80/71/569778071.db2.gz RVSUBDBZAGQVFD-UKTHLTGXSA-N -1 3 463.362 4.397 40 10 JICBHM O=C1[C@@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@H]2c1ccc(O)c(O)c1 ZINC000102761680 569822372 /nfs/dbraw/zinc/82/23/72/569822372.db2.gz JKOBNXOZGUFQCX-SDHOMARFSA-N -1 3 452.466 4.302 40 10 JICBHM CCN1C(=O)/C(=C\c2c([O-])c(OC)cc(Br)c2Br)SC1=S ZINC000113830410 569862031 /nfs/dbraw/zinc/86/20/31/569862031.db2.gz FZUVABSEAVASBX-RUDMXATFSA-N -1 3 453.177 4.147 40 10 JICBHM O=C1[C@H]2C(=C([O-])N1c1cccc3ccccc31)ON(c1ccccc1)[C@@H]2c1ccc(O)c(O)c1 ZINC000102761675 569822210 /nfs/dbraw/zinc/82/22/10/569822210.db2.gz JKOBNXOZGUFQCX-SDHSZQHLSA-N -1 3 452.466 4.302 40 10 JICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cccc(OCC(=O)Nc3ccc(Cl)c(Cl)c3)c2)S1 ZINC000108077718 569858518 /nfs/dbraw/zinc/85/85/18/569858518.db2.gz MHQOOYXDVSLNLW-CAOOACKPSA-N -1 3 464.330 4.117 40 10 JICBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2cc(Cl)ccc2OCC(=O)Nc2ccc(C)c(Cl)c2)S1 ZINC000408531833 570188221 /nfs/dbraw/zinc/18/82/21/570188221.db2.gz RWPKBGYAJMTRMY-LSCVHKIXSA-N -1 3 478.357 4.426 40 10 JICBHM COc1cccc([C@H]2[C@@H]3C(=O)N(c4ccc(Br)cc4)C([O-])=C3ON2c2ccccc2)c1O ZINC000018189549 556300562 /nfs/dbraw/zinc/30/05/62/556300562.db2.gz JAIXRIXGWKMHOY-ONTIZHBOSA-N -1 3 495.329 4.214 40 10 JICBHM CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000018208968 556309962 /nfs/dbraw/zinc/30/99/62/556309962.db2.gz NCMVZFVLJJQUDY-VABKMULXSA-N -1 3 492.919 4.365 40 10 JICBHM COc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Br)c1OCc1ccc(F)cc1 ZINC000032110022 556420480 /nfs/dbraw/zinc/42/04/80/556420480.db2.gz LFJMOAQANJXIEO-RQZCQDPDSA-N -1 3 479.327 4.282 40 10 JICBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)c(Cl)c3)c(Cl)c2)S1 ZINC000033681266 569630699 /nfs/dbraw/zinc/63/06/99/569630699.db2.gz DETCVFVZHISXRH-LSCVHKIXSA-N -1 3 478.357 4.426 40 10 JICBHM O=C1[C@@H]2C(=C([O-])N1c1ccccc1)ON(c1ccccc1)[C@H]2c1cc(Br)ccc1O ZINC000169682755 569871045 /nfs/dbraw/zinc/87/10/45/569871045.db2.gz CTSDDQDYGXRWQH-ACRUOGEOSA-N -1 3 465.303 4.206 40 10 JICBHM COc1cc(/C=C2/SC(=S)N(c3ccccc3)C2=O)cc(I)c1[O-] ZINC000408902210 570069080 /nfs/dbraw/zinc/06/90/80/570069080.db2.gz LZAWBSJLLGZXLT-NTEUORMPSA-N -1 3 469.325 4.411 40 10 JICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2cc(Cl)cc(Cl)c2OS(=O)(=O)c2ccc(C)cc2)S1 ZINC000409092749 570125357 /nfs/dbraw/zinc/12/53/57/570125357.db2.gz WFAANXJQFKXDQG-LZYBPNLTSA-N -1 3 485.370 4.176 40 10 JICBHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCC(=O)Nc1ccc(C)c(Cl)c1 ZINC000408528125 570186663 /nfs/dbraw/zinc/18/66/63/570186663.db2.gz COIAKOISZULXRG-JMIUGGIZSA-N -1 3 487.965 4.171 40 10 JICBHM COc1ccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2cc(Br)ccc2O)cc1 ZINC000004009284 194369221 /nfs/dbraw/zinc/36/92/21/194369221.db2.gz DEPWPUMCHQMHRH-FSSWDIPSSA-N -1 3 495.329 4.214 40 10 JICBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)S1 ZINC000032110021 556420460 /nfs/dbraw/zinc/42/04/60/556420460.db2.gz QWFPFWXHCHURKA-RQZCQDPDSA-N -1 3 476.308 4.043 40 10 JICBHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc(Cl)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000032111807 556420499 /nfs/dbraw/zinc/42/04/99/556420499.db2.gz VBGZYQXPERTBBT-VCHYOVAHSA-N -1 3 475.910 4.332 40 10 JICBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NCc1ccccc1Cl ZINC000101623835 569801881 /nfs/dbraw/zinc/80/18/81/569801881.db2.gz KJDWJVSYKGVXEJ-MOSHPQCFSA-N -1 3 454.939 4.279 40 10 JICBHM COc1ccc2c(c1)C=C[C@H]1N2[C@@H](C(C)=O)C(=C([O-])c2ccccc2F)[C@]12C(=O)Nc1ccccc12 ZINC000009016143 554866389 /nfs/dbraw/zinc/86/63/89/554866389.db2.gz RQHRUNVIBHBZCX-DAMQTCOWSA-N -1 3 482.511 4.397 40 10 JICBHM CC(C)N1C(=O)[C@@H]2[C@H](c3cc(Br)ccc3[O-])N(c3ccc(Cl)cc3)O[C@@H]2C1=O ZINC000100900987 569774712 /nfs/dbraw/zinc/77/47/12/569774712.db2.gz XAOGRWMRVCSFFX-SQNIBIBYSA-N -1 3 465.731 4.063 40 10 JICBHM CN(C)c1ccc([C@H]2[C@@H]3C(=O)N(c4ccc(Cl)cc4)C([O-])=C3ON2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102752234 569820963 /nfs/dbraw/zinc/82/09/63/569820963.db2.gz NCMVZFVLJJQUDY-RJGXRXQPSA-N -1 3 492.919 4.365 40 10 JICBHM O=C(NC(=S)[N-]c1ccc(Cl)cc1C(=O)c1ccccc1)c1ccc2c(c1)OCCO2 ZINC000014269403 555758780 /nfs/dbraw/zinc/75/87/80/555758780.db2.gz ZILLCOGWZGBCKI-UHFFFAOYSA-N -1 3 452.919 4.469 40 10 JICBHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2C)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000100723735 569767960 /nfs/dbraw/zinc/76/79/60/569767960.db2.gz IORQHUCVSKRCCL-SDHOMARFSA-N -1 3 457.530 4.121 40 10 JICBHM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1cc2c(cc1N1CCCCC1)n(C)c(=O)n2C ZINC000408531788 570188263 /nfs/dbraw/zinc/18/82/63/570188263.db2.gz LQNKFFBGRYZXDV-PGMHBOJBSA-N -1 3 472.593 4.203 40 10 JICBHM CC1=NN(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)C(=O)[N-]C3=O)o1 ZINC000016160950 520890677 /nfs/dbraw/zinc/89/06/77/520890677.db2.gz HHAJCZXADJCZIE-WQRHYEAKSA-N -1 3 476.286 4.399 40 10 JICBHM CN(C)c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2Cc2c(N)nc(N)[n-]c2=O)cc1 ZINC000008618895 522123290 /nfs/dbraw/zinc/12/32/90/522123290.db2.gz DTXKDJNPXMCIJP-UHFFFAOYSA-N -1 3 477.572 4.246 40 10 JICBHM O=C([O-])[C@@H](CC(=O)c1ccc(C2CCCCC2)cc1)N1CCN(c2ccc3c(c2)OCO3)CC1 ZINC000008742264 554644793 /nfs/dbraw/zinc/64/47/93/554644793.db2.gz UEPONKRYMQTHCN-HSZRJFAPSA-N -1 3 464.562 4.311 40 10 JICBHM COc1ccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2cc(Br)ccc2O)cc1 ZINC000096178811 569737042 /nfs/dbraw/zinc/73/70/42/569737042.db2.gz DEPWPUMCHQMHRH-BDTNDASRSA-N -1 3 495.329 4.214 40 10 JICBHM O=C1[C@@H]2[C@H](c3cc(Br)ccc3[O-])N(c3ccccc3)O[C@@H]2C(=O)N1Cc1ccccc1 ZINC000100899915 569774730 /nfs/dbraw/zinc/77/47/30/569774730.db2.gz VHNYTVCNKBKVSK-FSSWDIPSSA-N -1 3 479.330 4.201 40 10 JICBHM COc1cccc([C@H]2[C@H]3C(=O)N(c4cccc(Cl)c4C)C([O-])=C3ON2c2ccccc2)c1O ZINC000102730211 569818124 /nfs/dbraw/zinc/81/81/24/569818124.db2.gz ABBJGWSFAACZDO-FUPPJEDESA-N -1 3 464.905 4.414 40 10 JICBHM COc1ccc(N2CCN(C(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)c(Cl)c3)CC2)cc1 ZINC000216402097 569878709 /nfs/dbraw/zinc/87/87/09/569878709.db2.gz LMKIQPPWZFMHDI-UHFFFAOYSA-N -1 3 485.993 4.112 40 10 JICBHM CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1ccc([O-])c(I)c1 ZINC000409049267 570109530 /nfs/dbraw/zinc/10/95/30/570109530.db2.gz YQJBTGXPLLWGEO-XBXARRHUSA-N -1 3 494.157 4.498 40 10 JICBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3ccc(N4CCOCC4)cc3)SC2=S)c(Cl)c1 ZINC000409142074 570145146 /nfs/dbraw/zinc/14/51/46/570145146.db2.gz AWYPUXQWTLCWOG-CPNJWEJPSA-N -1 3 474.007 4.031 40 10 JICBHM C[C@H]([N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260837101 570159894 /nfs/dbraw/zinc/15/98/94/570159894.db2.gz DCFZIBFOWIVTAN-IRXDYDNUSA-N -1 3 485.635 4.066 40 10 JICBHM COc1ccc(Br)cc1S(=O)(=O)[N-]Cc1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260772624 570157751 /nfs/dbraw/zinc/15/77/51/570157751.db2.gz VGBLKZWUPGFYHX-HNNXBMFYSA-N -1 3 453.402 4.173 40 10 JICBHM CCN(CC)c1cc2c(cc1N=Cc1c(C)[n-]n(-c3cccc(Cl)c3)c1=O)n(C)c(=O)n2C ZINC000408528436 570186847 /nfs/dbraw/zinc/18/68/47/570186847.db2.gz GAIRYVPUFCZABS-JXAWBTAJSA-N -1 3 466.973 4.095 40 10 JICBHM COc1ccc(N2C(=O)/C(=C/c3cc(I)c([O-])c(OC)c3)SC2=S)cc1 ZINC000409328457 570202970 /nfs/dbraw/zinc/20/29/70/570202970.db2.gz VSDCXNVEYOARJM-DHDCSXOGSA-N -1 3 499.351 4.420 40 10 JICBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3cc4ccccc4oc3=O)SC2=S)c(Cl)c1 ZINC000409330060 570203695 /nfs/dbraw/zinc/20/36/95/570203695.db2.gz KCPZDNZYDYHWRD-LICLKQGHSA-N -1 3 456.932 4.301 40 10 JICBHM