smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1[n-]n(-c2cccc3ccccc32)c(=O)c1C=Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000408530801 557297705 /nfs/dbraw/zinc/29/77/05/557297705.db2.gz MSXIGKJJICTCCA-RGEXLXHISA-N -1 3 411.465 3.749 40 10 HHCBHM CCn1c2ccc(N=Cc3c(C)[n-]n(-c4ccc(C)cc4)c3=O)cc2n(CC)c1=O ZINC000408530094 557297725 /nfs/dbraw/zinc/29/77/25/557297725.db2.gz IQZIQSMIPGNCCL-RGEXLXHISA-N -1 3 403.486 3.870 40 10 HHCBHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C\c2cc3ccccc3n2C)SC1=S ZINC000008821931 557811056 /nfs/dbraw/zinc/81/10/56/557811056.db2.gz LDSOHJIJIZANSY-LDADJPATSA-N -1 3 423.519 3.733 40 10 HHCBHM CC(=O)Nc1ccc(C(=O)N2N=C(C)/C(=C/c3c([O-])ccc4ccccc43)C2=O)cc1 ZINC000016958241 558810268 /nfs/dbraw/zinc/81/02/68/558810268.db2.gz AQZMOEUWZUWAAZ-MOSHPQCFSA-N -1 3 413.433 3.946 40 10 HHCBHM CCN(CC)c1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(CC)C3=O)c2C)cc1 ZINC000409391214 560718835 /nfs/dbraw/zinc/71/88/35/560718835.db2.gz HZJMDVYIGGNWAR-XSFVSMFZSA-N -1 3 424.570 3.587 40 10 HHCBHM COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(C)cc1C ZINC000112127292 560776885 /nfs/dbraw/zinc/77/68/85/560776885.db2.gz FHXOZMHFFYIWBT-JWGURIENSA-N -1 3 407.470 3.964 40 10 HHCBHM COC(=O)C=c1[n-]n(-c2ccc(OC)cc2)c(=O)c1=C(C)Nc1ccc(C)cc1C ZINC000112127292 560776886 /nfs/dbraw/zinc/77/68/86/560776886.db2.gz FHXOZMHFFYIWBT-JWGURIENSA-N -1 3 407.470 3.964 40 10 HHCBHM Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(C(C)(C)C)ccc3[O-])CC2)cc1 ZINC000019313357 560872627 /nfs/dbraw/zinc/87/26/27/560872627.db2.gz YUXCLQGAPIMKBS-UHFFFAOYSA-N -1 3 402.560 3.505 40 10 HHCBHM CCOC(=O)c1[n-]c2ccc(F)cc2c1/N=N/N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2 ZINC000016034918 558769624 /nfs/dbraw/zinc/76/96/24/558769624.db2.gz CUEZIUZLTXHWTN-JBJZOSQCSA-N -1 3 423.448 3.763 40 10 HHCBHM C[C@@H](NC(=O)c1ccc([N-]S(C)(=O)=O)cc1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000218402280 568479805 /nfs/dbraw/zinc/47/98/05/568479805.db2.gz DIMZHHPMQDTQSQ-IAGOWNOFSA-N -1 3 415.559 3.785 40 10 HHCBHM COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccccc2[O-])C1=O ZINC000004745312 557591948 /nfs/dbraw/zinc/59/19/48/557591948.db2.gz JOUIWGIGMCIXJF-ATVHPVEESA-N -1 3 414.508 3.631 40 10 HHCBHM Cc1cc(N2CCCC2)ccc1CN1CCc2c(=O)[n-]c(N3CCC(C)CC3)nc2C1 ZINC000072347356 558944435 /nfs/dbraw/zinc/94/44/35/558944435.db2.gz IFZMQNCADVNEDH-UHFFFAOYSA-N -1 3 421.589 3.885 40 10 HHCBHM C[C@H](NC(=O)c1ccc([N-]S(C)(=O)=O)cc1)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000218402370 568479817 /nfs/dbraw/zinc/47/98/17/568479817.db2.gz DIMZHHPMQDTQSQ-SJORKVTESA-N -1 3 415.559 3.785 40 10 HHCBHM O=Cc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3Cl)C2=O)cc1 ZINC000005552983 557661462 /nfs/dbraw/zinc/66/14/62/557661462.db2.gz WYCMXWBKTQYZIK-DHDCSXOGSA-N -1 3 402.884 3.699 40 10 HHCBHM C[C@H](NC(=O)c1ccc([N-]S(C)(=O)=O)cc1)c1ccc(N2CCC(C)CC2)cc1 ZINC000218402178 568479800 /nfs/dbraw/zinc/47/98/00/568479800.db2.gz DAWUWOCGDAFZCY-KRWDZBQOSA-N -1 3 415.559 3.785 40 10 HHCBHM CCc1ccccc1N=C(C)c1c(CC(=O)OC)[n-]n(-c2ccc(OC)cc2)c1=O ZINC000112127270 560776786 /nfs/dbraw/zinc/77/67/86/560776786.db2.gz VKSJNFDZPWNKSG-JCMHNJIXSA-N -1 3 407.470 3.909 40 10 HHCBHM CCc1ccccc1N=C(C)c1c(CC(=O)OC)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000112289380 560778100 /nfs/dbraw/zinc/77/81/00/560778100.db2.gz GJJHIHHIYZDTPN-STZFKDTASA-N -1 3 422.441 3.809 40 10 HHCBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)Nc1ccc(C)cc1C ZINC000112289584 560778104 /nfs/dbraw/zinc/77/81/04/560778104.db2.gz DEMSZMBHJOGNJB-QNGOZBTKSA-N -1 3 422.441 3.863 40 10 HHCBHM COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(C)cc1C ZINC000112289584 560778107 /nfs/dbraw/zinc/77/81/07/560778107.db2.gz DEMSZMBHJOGNJB-QNGOZBTKSA-N -1 3 422.441 3.863 40 10 HHCBHM Cc1[n-]n(-c2ccc(C)c(Cl)c2)c(=O)c1C=Nc1ccc2c(c1)n(C)c(=O)n2C ZINC000408533953 557319010 /nfs/dbraw/zinc/31/90/10/557319010.db2.gz UDXDORDLJCWTHC-WJDWOHSUSA-N -1 3 409.877 3.557 40 10 HHCBHM Cc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000100901326 558802480 /nfs/dbraw/zinc/80/24/80/558802480.db2.gz VXCHZEGCOJVBAY-VSKRKVRLSA-N -1 3 400.434 3.752 40 10 HHCBHM CN1CCN(Cc2cc(Cc3c[nH]c4cc5ccccc5cc4c3=O)ccc2[O-])CC1 ZINC000022942508 558527781 /nfs/dbraw/zinc/52/77/81/558527781.db2.gz XGWOBGNVJLRKCS-UHFFFAOYSA-N -1 3 413.521 3.725 40 10 HHCBHM CCN(CC)c1ccc(CN2CCc3c(nc(N4CCCC[C@@H]4C)[n-]c3=O)C2)cc1 ZINC000072347323 558944544 /nfs/dbraw/zinc/94/45/44/558944544.db2.gz SUXGPRCLSAIDJA-SFHVURJKSA-N -1 3 409.578 3.553 40 10 HHCBHM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)c(C)n1-c1ccncc1 ZINC000409245498 560701392 /nfs/dbraw/zinc/70/13/92/560701392.db2.gz USEVIBRSYWLXIO-CPNJWEJPSA-N -1 3 416.506 3.629 40 10 HHCBHM COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(C)cc1 ZINC000112287430 560778015 /nfs/dbraw/zinc/77/80/15/560778015.db2.gz OKYKSMLVQDJJNQ-ZHZULCJRSA-N -1 3 408.414 3.555 40 10 HHCBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)Nc1ccc(C)cc1 ZINC000112287430 560778017 /nfs/dbraw/zinc/77/80/17/560778017.db2.gz OKYKSMLVQDJJNQ-ZHZULCJRSA-N -1 3 408.414 3.555 40 10 HHCBHM C[C@]1(O)CCN(Cc2cc(Br)ccc2[O-])C[C@@H]1Oc1cccc(F)c1 ZINC000257283688 568799621 /nfs/dbraw/zinc/79/96/21/568799621.db2.gz OZJPBVHVUYYTJS-OALUTQOASA-N -1 3 410.283 3.698 40 10 HHCBHM CC(C)N1C(=O)/C(=C/c2cc(I)ccc2[O-])SC1=S ZINC000036613151 558726670 /nfs/dbraw/zinc/72/66/70/558726670.db2.gz BFINLLRJYAKNAJ-WDZFZDKYSA-N -1 3 405.282 3.606 40 10 HHCBHM COc1ccc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)c([O-])c1 ZINC000408897575 560651611 /nfs/dbraw/zinc/65/16/11/560651611.db2.gz YLZONCCOZKVLFS-UHFFFAOYSA-N -1 3 414.417 3.984 40 10 HHCBHM COC(=O)C1=C(C)N(Cc2ccco2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000014414316 560845853 /nfs/dbraw/zinc/84/58/53/560845853.db2.gz IISHVBYHEROHGO-DHDCSXOGSA-N -1 3 418.243 3.621 40 10 HHCBHM CCN(CC)c1cc2[nH]c(=O)[nH]c2cc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000408535610 557333317 /nfs/dbraw/zinc/33/33/17/557333317.db2.gz UATGJUIIEVRENF-SSZFMOIBSA-N -1 3 404.474 3.833 40 10 HHCBHM O=C(CCCCCN1C(=O)/C(=C/c2ccccc2)SC1=S)[N-]C1=NCCS1 ZINC000005370730 557647158 /nfs/dbraw/zinc/64/71/58/557647158.db2.gz JYZCBPXQUVVGCI-SQFISAMPSA-N -1 3 419.597 3.667 40 10 HHCBHM Cc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)c1 ZINC000100900420 558801446 /nfs/dbraw/zinc/80/14/46/558801446.db2.gz LHCMQUIDDUZMNR-FSSWDIPSSA-N -1 3 400.434 3.752 40 10 HHCBHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)ccc1OCc1cccc(F)c1 ZINC000027369865 569298182 /nfs/dbraw/zinc/29/81/82/569298182.db2.gz MLDRQFLTJBHKIE-YBFXNURJSA-N -1 3 414.458 3.910 40 10 HHCBHM CCCCCC1=NN2C(=NC(=O)/C(=C\c3cc(OC)c([O-])c(OC)c3)C2=N)S1 ZINC000041083160 519946928 /nfs/dbraw/zinc/94/69/28/519946928.db2.gz QHZZCBJVFYQKJB-LIFNGZQPSA-N -1 3 402.476 3.609 40 10 HHCBHM CCc1ccc(N=C(C)c2c(CC(=O)OC)[n-]n(-c3ccc(OC)cc3)c2=O)cc1 ZINC000017087680 560862809 /nfs/dbraw/zinc/86/28/09/560862809.db2.gz JMYGABHVQMVLEK-JCMHNJIXSA-N -1 3 407.470 3.909 40 10 HHCBHM COC(=O)C1=C(C)N(C2CCCC2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000033698948 569360311 /nfs/dbraw/zinc/36/03/11/569360311.db2.gz BNIRHQRNPWCJAP-GDNBJRDFSA-N -1 3 406.276 3.770 40 10 HHCBHM Cc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000013644073 558849682 /nfs/dbraw/zinc/84/96/82/558849682.db2.gz VXCHZEGCOJVBAY-FKBYEOEOSA-N -1 3 400.434 3.752 40 10 HHCBHM COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1cc(C)cc(C)c1 ZINC000017087681 560862845 /nfs/dbraw/zinc/86/28/45/560862845.db2.gz NSEZKFOIYQYRCD-JWGURIENSA-N -1 3 407.470 3.964 40 10 HHCBHM C[C@@H](NC(=O)c1ccc([N-]S(C)(=O)=O)cc1)c1ccc(N2CCC(C)CC2)cc1 ZINC000218402092 568479849 /nfs/dbraw/zinc/47/98/49/568479849.db2.gz DAWUWOCGDAFZCY-QGZVFWFLSA-N -1 3 415.559 3.785 40 10 HHCBHM Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCCC1 ZINC000408527298 557289562 /nfs/dbraw/zinc/28/95/62/557289562.db2.gz DGTGXBURQBDSNS-SSZFMOIBSA-N -1 3 402.458 3.587 40 10 HHCBHM O=C1c2ccccc2C(=O)C1C(=C([O-])c1ccccc1)C1C(=O)c2ccccc2C1=O ZINC000100926872 559141871 /nfs/dbraw/zinc/14/18/71/559141871.db2.gz SAQBNNYOZUMNIV-UHFFFAOYSA-N -1 3 408.409 3.876 40 10 HHCBHM COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(C)c(C)c1 ZINC000112127279 560776790 /nfs/dbraw/zinc/77/67/90/560776790.db2.gz UCDSJJFKMUOYQO-JWGURIENSA-N -1 3 407.470 3.964 40 10 HHCBHM C[C@H](NC(=O)c1ccc([N-]S(C)(=O)=O)cc1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260453059 559287964 /nfs/dbraw/zinc/28/79/64/559287964.db2.gz DIMZHHPMQDTQSQ-IRXDYDNUSA-N -1 3 415.559 3.785 40 10 HHCBHM Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCCC1 ZINC000408526740 557288385 /nfs/dbraw/zinc/28/83/85/557288385.db2.gz CHEOCNKCZRTNIH-LGMDPLHJSA-N -1 3 416.485 3.896 40 10 HHCBHM Cc1nc2ccc(NC=C3C(=O)[N-]C(=O)N(c4cccc5ccccc54)C3=O)cc2[nH]1 ZINC000408533949 557319038 /nfs/dbraw/zinc/31/90/38/557319038.db2.gz UDQPGQUKJFTIDC-SFQUDFHCSA-N -1 3 411.421 3.603 40 10 HHCBHM C[C@@]1(O)CCN(Cc2ccccc2[O-])[C@@H](c2cccs2)[C@@H]1NC(=O)c1ccccc1 ZINC000514289822 560031563 /nfs/dbraw/zinc/03/15/63/560031563.db2.gz IFDVNDJFNRWLKO-WPFOTENUSA-N -1 3 422.550 3.950 40 10 biogenic,in-vitro HHCBHM COC(=O)C1=C(C)N(Cc2cccnc2)C(=O)/C1=C\c1c([O-])ccc2ccccc21 ZINC000408769823 560639075 /nfs/dbraw/zinc/63/90/75/560639075.db2.gz PIMUYAOGYPCPJO-NDENLUEZSA-N -1 3 400.434 3.813 40 10 HHCBHM COc1cc(/C=C2\SC(=S)N(NC(=O)c3ccccc3)C2=O)cc(Cl)c1[O-] ZINC000409182912 560688696 /nfs/dbraw/zinc/68/86/96/560688696.db2.gz PZJDBHAFOWDFOR-ZROIWOOFSA-N -1 3 420.899 3.600 40 10 HHCBHM COc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc(Br)c1[O-] ZINC000408935959 560656033 /nfs/dbraw/zinc/65/60/33/560656033.db2.gz FHVHFVXWPPPQNW-RIYZIHGNSA-N -1 3 415.243 3.605 40 10 HHCBHM CCOc1ccc(N=C(C)c2c(CC(=O)OC)[n-]n(-c3ccc(OC)cc3)c2=O)cc1 ZINC000017093553 560868139 /nfs/dbraw/zinc/86/81/39/560868139.db2.gz KUGNQNXCWGIIGG-JCMHNJIXSA-N -1 3 423.469 3.746 40 10 HHCBHM CCN(CC)c1ccc(CN2CCc3c(nc(N4CCC[C@H](C)C4)[n-]c3=O)C2)cc1 ZINC000072347341 558944482 /nfs/dbraw/zinc/94/44/82/558944482.db2.gz YFNVMPYNPPEADY-SFHVURJKSA-N -1 3 409.578 3.823 40 10 HHCBHM COc1ccccc1C(=O)[N-]N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S ZINC000005005497 560620550 /nfs/dbraw/zinc/62/05/50/560620550.db2.gz LIEPJWBDBNASDH-XNTDXEJSSA-N -1 3 404.900 3.895 40 10 HHCBHM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N(C)C ZINC000408534346 557320751 /nfs/dbraw/zinc/32/07/51/557320751.db2.gz QLQZSHVDVYDMPV-UVTDQMKNSA-N -1 3 410.865 3.706 40 10 HHCBHM CCOC(=O)C1=C(C)N(CC(C)C)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000408587859 557491363 /nfs/dbraw/zinc/49/13/63/557491363.db2.gz VEYRPDDGKJAZSF-DHDCSXOGSA-N -1 3 408.292 3.873 40 10 HHCBHM O=C([N-]N1C(=O)/C(=C\c2ccc(Cl)cc2)SC1=S)c1cccc([N+](=O)[O-])c1 ZINC000013476281 560811010 /nfs/dbraw/zinc/81/10/10/560811010.db2.gz LFACTGPSVPMQGQ-RIYZIHGNSA-N -1 3 419.871 3.794 40 10 HHCBHM Cc1ccccc1N1C(=O)[C@H]2C(=C1[O-])ON(c1ccccc1)[C@H]2c1ccccc1O ZINC000100901325 558802565 /nfs/dbraw/zinc/80/25/65/558802565.db2.gz VXCHZEGCOJVBAY-FSSWDIPSSA-N -1 3 400.434 3.752 40 10 HHCBHM CS(=O)(=O)[N-]c1ccc(C(=O)NCc2ccc(N3CCCCC3)cc2)c(Cl)c1 ZINC000020453601 525216392 /nfs/dbraw/zinc/21/63/92/525216392.db2.gz AXCRESJRZZJTDR-UHFFFAOYSA-N -1 3 421.950 3.632 40 10 HHCBHM CCOc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccccc1F ZINC000408975037 560660066 /nfs/dbraw/zinc/66/00/66/560660066.db2.gz IXMIUFREZXRBRK-ODLFYWEKSA-N -1 3 414.458 3.910 40 10 HHCBHM COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1cc(C)cc(C)c1 ZINC000017093018 560867624 /nfs/dbraw/zinc/86/76/24/560867624.db2.gz CAAUPQLEZFUJET-QNGOZBTKSA-N -1 3 422.441 3.863 40 10 HHCBHM COC(=O)C=C1NN(c2ccccc2)C([O-])=C1C(C)=Nc1cnc2ccccc2c1 ZINC000019894240 558303441 /nfs/dbraw/zinc/30/34/41/558303441.db2.gz MOZFLMMJXANZKS-PXLXIMEGSA-N -1 3 400.438 3.887 40 10 HHCBHM CC(=O)Nc1ccc(C(=O)N2N=C(C)/C(=C\c3c([O-])ccc4ccccc43)C2=O)cc1 ZINC000102921867 559153569 /nfs/dbraw/zinc/15/35/69/559153569.db2.gz AQZMOEUWZUWAAZ-DEDYPNTBSA-N -1 3 413.433 3.946 40 10 HHCBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccc(F)cc1 ZINC000409024247 560667029 /nfs/dbraw/zinc/66/70/29/560667029.db2.gz IEDMXJFXAVRIIL-ZDLGFXPLSA-N -1 3 400.431 3.520 40 10 HHCBHM Cc1cccc(N2C(=O)[C@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)c1 ZINC000100900425 558801404 /nfs/dbraw/zinc/80/14/04/558801404.db2.gz LHCMQUIDDUZMNR-VSKRKVRLSA-N -1 3 400.434 3.752 40 10 HHCBHM Cc1ccc(C(=O)[N-]N2C(=O)/C(=C\c3ccc(O)c(O)c3)SC2=S)c(Cl)c1 ZINC000409161756 560685790 /nfs/dbraw/zinc/68/57/90/560685790.db2.gz PJUBGCLRUPWOID-OVCLIPMQSA-N -1 3 420.899 3.606 40 10 HHCBHM COC(=O)Cc1[n-]n(-c2nc3ccccc3s2)c(=O)c1C(C)=Nc1ccccc1 ZINC000102654003 560731481 /nfs/dbraw/zinc/73/14/81/560731481.db2.gz VAPXRDXKFUWAHS-UYRXBGFRSA-N -1 3 406.467 3.948 40 10 HHCBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)Nc1ccccc1 ZINC000102654003 560731483 /nfs/dbraw/zinc/73/14/83/560731483.db2.gz VAPXRDXKFUWAHS-UYRXBGFRSA-N -1 3 406.467 3.948 40 10 HHCBHM CCN(CC)c1cc2[nH]c(=O)[nH]c2cc1N=Cc1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000408532922 557315939 /nfs/dbraw/zinc/31/59/39/557315939.db2.gz MZMXNLKYJSVUSJ-VBKFSLOCSA-N -1 3 422.464 3.972 40 10 HHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OC(=O)c3cccc(Cl)c3)cc2)S1 ZINC000408754217 557816530 /nfs/dbraw/zinc/81/65/30/557816530.db2.gz JEPYIRBXXXCHJI-SXGWCWSVSA-N -1 3 400.843 3.666 40 10 HHCBHM CCN1CCCc2cc(CN3CCc4c(nc(-c5ccncc5)[n-]c4=O)C3)ccc21 ZINC000019527298 558908363 /nfs/dbraw/zinc/90/83/63/558908363.db2.gz ZEMXMIBSKYAKHB-UHFFFAOYSA-N -1 3 401.514 3.575 40 10 HHCBHM CCN(CC)c1ccc(CN2CCc3c(nc(N4CCC(C)CC4)[n-]c3=O)C2)cc1 ZINC000072347354 558944521 /nfs/dbraw/zinc/94/45/21/558944521.db2.gz KXVGQKAAQLGGQP-UHFFFAOYSA-N -1 3 409.578 3.823 40 10 HHCBHM COC(=O)c1ccc(Cl)c(S(=O)(=O)[N-]Cc2ccc(N3CCCCC3)cc2)c1 ZINC000065795970 558982206 /nfs/dbraw/zinc/98/22/06/558982206.db2.gz FLPHYEPLEOZJKS-UHFFFAOYSA-N -1 3 422.934 3.595 40 10 HHCBHM COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=C(C)NCCSc1ccc(C)cc1 ZINC000017093636 560868129 /nfs/dbraw/zinc/86/81/29/560868129.db2.gz AUJNHSHGEVFEND-XLNRJJMWSA-N -1 3 423.538 3.917 40 10 HHCBHM O=S(=O)([N-]Cc1ccc(N2CCCCC2)cc1)c1ccc(Br)s1 ZINC000010113175 560764296 /nfs/dbraw/zinc/76/42/96/560764296.db2.gz GVVMQMSQCFBXCZ-UHFFFAOYSA-N -1 3 415.378 3.979 40 10 HHCBHM COC(=O)C=c1[n-]n(-c2nc3ccccc3s2)c(=O)c1=C(C)NC1CCCCC1 ZINC000017089272 560864123 /nfs/dbraw/zinc/86/41/23/560864123.db2.gz GVIGTPYBXCZJEL-UYRXBGFRSA-N -1 3 412.515 3.758 40 10 HHCBHM Cc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@@H]3c2ccccc2O)c1 ZINC000004955998 568427042 /nfs/dbraw/zinc/42/70/42/568427042.db2.gz LHCMQUIDDUZMNR-BDTNDASRSA-N -1 3 400.434 3.752 40 10 HHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(OC(=O)c3ccc(Cl)cc3)cc2)S1 ZINC000408755365 557817262 /nfs/dbraw/zinc/81/72/62/557817262.db2.gz UIVMFWVWPYCWLD-YBEGLDIGSA-N -1 3 400.843 3.666 40 10 HHCBHM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1cc2[nH]c(=O)[nH]c2cc1N1CCCC1 ZINC000408537070 557336936 /nfs/dbraw/zinc/33/69/36/557336936.db2.gz YZCFEAADHYICPE-LGMDPLHJSA-N -1 3 416.485 3.896 40 10 HHCBHM CCN(CC)c1ccc(CN2CCc3c(nc(N4CCCC[C@H]4C)[n-]c3=O)C2)cc1 ZINC000257306579 559010313 /nfs/dbraw/zinc/01/03/13/559010313.db2.gz SUXGPRCLSAIDJA-GOSISDBHSA-N -1 3 409.578 3.966 40 10 HHCBHM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(C)n1-c1ccncc1 ZINC000408964972 560658978 /nfs/dbraw/zinc/65/89/78/560658978.db2.gz JGBOCJLQPHVMGF-FYJGNVAPSA-N -1 3 414.465 3.772 40 10 HHCBHM CCOc1ccc(N=C(C)c2c(CC(=O)OC)[n-]n(-c3ccc(F)cc3)c2=O)cc1 ZINC000112288028 560777975 /nfs/dbraw/zinc/77/79/75/560777975.db2.gz NXNWBMCSIRTKPA-STZFKDTASA-N -1 3 411.433 3.876 40 10 HHCBHM CCOc1ccc(NC(C)=c2c(=O)n(-c3ccc(F)cc3)[n-]c2=CC(=O)OC)cc1 ZINC000112288028 560777976 /nfs/dbraw/zinc/77/79/76/560777976.db2.gz NXNWBMCSIRTKPA-STZFKDTASA-N -1 3 411.433 3.876 40 10 HHCBHM CCc1ccc(N=C(C)c2c(CC(=O)OC)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)cc1 ZINC000017093012 560867586 /nfs/dbraw/zinc/86/75/86/560867586.db2.gz JKYXXGCYFYMGOJ-STZFKDTASA-N -1 3 422.441 3.809 40 10 HHCBHM CCc1ccc(NC(C)=c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2=CC(=O)OC)cc1 ZINC000017093012 560867587 /nfs/dbraw/zinc/86/75/87/560867587.db2.gz JKYXXGCYFYMGOJ-STZFKDTASA-N -1 3 422.441 3.809 40 10 HHCBHM O=C(CCN1C(=O)/C(=C/c2ccccc2F)SC1=S)Nc1ccccc1[O-] ZINC000004745286 557591595 /nfs/dbraw/zinc/59/15/95/557591595.db2.gz QDNPYSNZPOURNY-WJDWOHSUSA-N -1 3 402.472 3.761 40 10 HHCBHM CS(=O)(=O)[N-]c1ccc(C(=O)NCc2ccc(N3CCCCC3)cc2)cc1Cl ZINC000022525436 558495635 /nfs/dbraw/zinc/49/56/35/558495635.db2.gz FXXFFDIMXNTODX-UHFFFAOYSA-N -1 3 421.950 3.632 40 10 HHCBHM C/C(=C1\C(=O)N(c2nc3ccccc3[n-]2)N=C1C)N1CCN(c2ccc(F)cc2)CC1 ZINC000102545438 559151095 /nfs/dbraw/zinc/15/10/95/559151095.db2.gz QDJIXGSXYANCFP-LTGZKZEYSA-N -1 3 418.476 3.521 40 10 HHCBHM CCCCCNC(C)=c1c(=O)n(-c2nc3ccccc3s2)[n-]c1=CC(=O)OC ZINC000112125567 560776694 /nfs/dbraw/zinc/77/66/94/560776694.db2.gz VBEFPSWBEPDVQK-AQTBWJFISA-N -1 3 400.504 3.616 40 10 HHCBHM COC(=O)Cc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C(C)=Nc1ccc(C)c(C)c1 ZINC000112289619 560778120 /nfs/dbraw/zinc/77/81/20/560778120.db2.gz KXSNRMXHNBHNHY-QNGOZBTKSA-N -1 3 422.441 3.863 40 10 HHCBHM COC(=O)C=c1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1=C(C)Nc1ccc(C)c(C)c1 ZINC000112289619 560778122 /nfs/dbraw/zinc/77/81/22/560778122.db2.gz KXSNRMXHNBHNHY-QNGOZBTKSA-N -1 3 422.441 3.863 40 10 HHCBHM Cc1ccccc1N1C(=O)[C@@H]2C(=C1[O-])ON(c1ccccc1)[C@@H]2c1ccccc1O ZINC000004981570 568430429 /nfs/dbraw/zinc/43/04/29/568430429.db2.gz VXCHZEGCOJVBAY-BDTNDASRSA-N -1 3 400.434 3.752 40 10 HHCBHM CCn1c2ccc(N=Cc3c(C)[n-]n(-c4cccc(C)c4)c3=O)cc2n(CC)c1=O ZINC000408537233 557338015 /nfs/dbraw/zinc/33/80/15/557338015.db2.gz ZQDLQFYGOMSDFF-RGEXLXHISA-N -1 3 403.486 3.870 40 10 HHCBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1cccc(F)c1 ZINC000409026237 560668015 /nfs/dbraw/zinc/66/80/15/560668015.db2.gz JOVCCDXWKWCUJO-ZDLGFXPLSA-N -1 3 400.431 3.520 40 10 HHCBHM Cc1cccc(N2C(=O)[C@@H]3C(=C2[O-])ON(c2ccccc2)[C@H]3c2ccccc2O)c1 ZINC000013617748 558848158 /nfs/dbraw/zinc/84/81/58/558848158.db2.gz LHCMQUIDDUZMNR-FKBYEOEOSA-N -1 3 400.434 3.752 40 10 HHCBHM C[C@@H](NC(=O)c1ccc([N-]S(C)(=O)=O)cc1)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260453048 559287953 /nfs/dbraw/zinc/28/79/53/559287953.db2.gz DIMZHHPMQDTQSQ-DLBZAZTESA-N -1 3 415.559 3.785 40 10 HHCBHM