smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1nc2nc[nH]c2c(N2CCn3nc(CO)cc3C2)n1 ZINC000217449972 136583086 /nfs/dbraw/zinc/58/30/86/136583086.db2.gz QFZFLPFEQPCOBR-UHFFFAOYSA-N 0 0 286.299 -0.356 50 70 CBIARN CCCn1cc(CNC(=O)[C@H](C)NS(C)(=O)=O)cn1 ZINC000218618016 352235784 /nfs/dbraw/zinc/23/57/84/352235784.db2.gz PSPVTVVYAKHNLM-VIFPVBQESA-N 0 0 288.373 -0.153 50 70 CBIARN Cc1ncsc1CCNC(=O)Cc1c[nH]c(=O)[nH]c1=O ZINC000216935635 352232207 /nfs/dbraw/zinc/23/22/07/352232207.db2.gz YXHHMRUXWAXIJI-UHFFFAOYSA-N 0 0 294.336 -0.270 50 70 CBIARN Cc1c(O)cccc1C(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000217134579 352232270 /nfs/dbraw/zinc/23/22/70/352232270.db2.gz DYGHXTADYUGHED-MWLCHTKSSA-N 0 0 285.321 -0.412 50 70 CBIARN O=C(Cn1cc2ccccc2n1)NCc1c[nH]c(=O)[nH]c1=O ZINC000217365528 352232314 /nfs/dbraw/zinc/23/23/14/352232314.db2.gz OJOOWPSJKAMDGU-UHFFFAOYSA-N 0 0 299.290 -0.271 50 70 CBIARN CC[C@@H](NC(=O)c1cn(C)c(=O)[nH]c1=O)c1nc(C)c[nH]1 ZINC000217025074 352232330 /nfs/dbraw/zinc/23/23/30/352232330.db2.gz GMDMXEKAOHMQNF-SECBINFHSA-N 0 0 291.311 -0.014 50 70 CBIARN O=C(CN1CCOC1=O)N1CCC(n2cnnc2)CC1 ZINC000217034043 352232656 /nfs/dbraw/zinc/23/26/56/352232656.db2.gz ASSMRMWUNWYZHY-UHFFFAOYSA-N 0 0 279.300 -0.106 50 70 CBIARN Cc1c[nH]c(C(=O)NCCc2nc(N)cc(=O)[nH]2)n1 ZINC000217095743 352232729 /nfs/dbraw/zinc/23/27/29/352232729.db2.gz VAXDTJVDCFMUPZ-UHFFFAOYSA-N 0 0 262.273 -0.232 50 70 CBIARN O=C(N[C@@H]1CCOC[C@H]1OCCO)c1c[nH]c(=O)cn1 ZINC000218038947 352234131 /nfs/dbraw/zinc/23/41/31/352234131.db2.gz QSSIVDHZSCLUCP-PSASIEDQSA-N 0 0 283.284 -0.922 50 70 CBIARN OC[C@@H](O)c1cc2n(n1)CCN(C1CCOCC1)C2 ZINC000217987353 352234343 /nfs/dbraw/zinc/23/43/43/352234343.db2.gz CLAAFGUABAYOSX-CYBMUJFWSA-N 0 0 267.329 -0.097 50 70 CBIARN Cn1nc(C(=O)N2CCc3oncc3C2)ccc1=O ZINC000217693066 189711577 /nfs/dbraw/zinc/71/15/77/189711577.db2.gz UHIHRGDXOFBRIB-UHFFFAOYSA-N 0 0 260.253 -0.033 50 70 CBIARN COCC(=O)N1CCCN(C(=O)c2ccc(N)nc2)CC1 ZINC000218370676 352235272 /nfs/dbraw/zinc/23/52/72/352235272.db2.gz ZDJTZNAFADYVIM-UHFFFAOYSA-N 0 0 292.339 -0.015 50 70 CBIARN CSc1ncc(C(=O)NCc2nc(N)n[nH]2)cn1 ZINC000218741412 352236060 /nfs/dbraw/zinc/23/60/60/352236060.db2.gz NHTBQQWYZKEQAN-UHFFFAOYSA-N 0 0 265.302 -0.171 50 70 CBIARN Cc1cccc(C(=O)NCc2noc(C(N)=O)n2)n1 ZINC000218635505 352236200 /nfs/dbraw/zinc/23/62/00/352236200.db2.gz WOEBSVAYMLAQQV-UHFFFAOYSA-N 0 0 261.241 -0.198 50 70 CBIARN Cc1c[nH]c(CN(C)C(=O)Cc2c[nH]c(=O)n(C)c2=O)n1 ZINC000217197905 352232418 /nfs/dbraw/zinc/23/24/18/352232418.db2.gz BGKCVYPKJWGEAB-UHFFFAOYSA-N 0 0 291.311 -0.694 50 70 CBIARN Cc1nnc([C@@H](C)NC(=O)CNC(=O)N(C)C)[nH]1 ZINC000217011941 352232491 /nfs/dbraw/zinc/23/24/91/352232491.db2.gz JSHKTLZHYFSYFP-ZCFIWIBFSA-N 0 0 254.294 -0.438 50 70 CBIARN Cc1nnc(CN(C)C(=O)CNC(=O)N(C)C)o1 ZINC000217148477 352232755 /nfs/dbraw/zinc/23/27/55/352232755.db2.gz HQHCSSCTYZRXIG-UHFFFAOYSA-N 0 0 255.278 -0.392 50 70 CBIARN Cc1n[nH]c(C)c1CCNC(=O)Cn1ccc(=O)[nH]c1=O ZINC000217054749 352232930 /nfs/dbraw/zinc/23/29/30/352232930.db2.gz QXYJZFUNWIVBIW-UHFFFAOYSA-N 0 0 291.311 -0.765 50 70 CBIARN O=S(=O)(N[C@@H]1CCOC[C@H]1OCCO)C1CC1 ZINC000218063698 352233940 /nfs/dbraw/zinc/23/39/40/352233940.db2.gz HZAUXKYZKNGTLA-NXEZZACHSA-N 0 0 265.331 -0.765 50 70 CBIARN Cc1nc2c(c(=O)n1C)CN(C(=O)CN1CCOC1=O)C2 ZINC000217045259 189707661 /nfs/dbraw/zinc/70/76/61/189707661.db2.gz BUHFAFQGJKIYPZ-UHFFFAOYSA-N 0 0 292.295 -0.617 50 70 CBIARN O=C(COC[C@@H]1CCCCO1)NCc1c[nH]c(=O)[nH]c1=O ZINC000217722524 372867994 /nfs/dbraw/zinc/86/79/94/372867994.db2.gz CTDKNEBVZVRCQA-JTQLQIEISA-N 0 0 297.311 -0.735 50 70 CBIARN C[C@@H](c1ccncn1)N(C)C(=O)Cn1nnnc1N ZINC000217770512 262344400 /nfs/dbraw/zinc/34/44/00/262344400.db2.gz IJUWPWMAJOCMMI-ZETCQYMHSA-N 0 0 262.277 -0.735 50 70 CBIARN CN1C[C@H](NS(=O)(=O)c2cccnc2)CCC1=O ZINC000160102960 351969105 /nfs/dbraw/zinc/96/91/05/351969105.db2.gz ZOSJFTBROZSFJM-SECBINFHSA-N 0 0 269.326 -0.019 50 70 CBIARN CN1CC[C@H](NC(=O)CSc2nnc(N)s2)C1=O ZINC000218096325 352235056 /nfs/dbraw/zinc/23/50/56/352235056.db2.gz QYLQOEQLVMBTHG-YFKPBYRVSA-N 0 0 287.370 -0.441 50 70 CBIARN O=C(N[C@@H]1COCC[C@H]1O)c1ccc2[nH]c(CO)nc2c1 ZINC000218494322 352235117 /nfs/dbraw/zinc/23/51/17/352235117.db2.gz CXOYUXSIXOTCLN-VXGBXAGGSA-N 0 0 291.307 -0.065 50 70 CBIARN O=C(CN1CCOCC1)NCCc1noc(C2CC2)n1 ZINC000218746524 352235874 /nfs/dbraw/zinc/23/58/74/352235874.db2.gz FTZYJSJSPBMMHQ-UHFFFAOYSA-N 0 0 280.328 -0.062 50 70 CBIARN CC(=O)N1CCN(c2cc(-n3cncn3)ncn2)CC1 ZINC000218632157 352236225 /nfs/dbraw/zinc/23/62/25/352236225.db2.gz VIEOYMILTOVGQZ-UHFFFAOYSA-N 0 0 273.300 -0.274 50 70 CBIARN O=C(NCCN1CCNC1=O)c1ncccc1O ZINC000217001322 352232274 /nfs/dbraw/zinc/23/22/74/352232274.db2.gz XQTIMEKBWGPQRL-UHFFFAOYSA-N 0 0 250.258 -0.458 50 70 CBIARN Nc1ccnc(N2CCCn3nc([C@H](O)CO)cc3C2)n1 ZINC000217387221 352233296 /nfs/dbraw/zinc/23/32/96/352233296.db2.gz AFQGFFHFEKOKJB-LLVKDONJSA-N 0 0 290.327 -0.309 50 70 CBIARN COC(=O)[C@H](C)NC(=O)Cn1nc2c(cc1=O)CCCC2 ZINC000218181003 189713698 /nfs/dbraw/zinc/71/36/98/189713698.db2.gz DQHOISMPSYWZJD-VIFPVBQESA-N 0 0 293.323 -0.200 50 70 CBIARN O=S(=O)(CCNc1ncncn1)N1CCCC1 ZINC000218257774 189714304 /nfs/dbraw/zinc/71/43/04/189714304.db2.gz SKBZMMRDANCUNA-UHFFFAOYSA-N 0 0 257.319 -0.291 50 70 CBIARN O=C(COC[C@H]1CCCCO1)NCc1c[nH]c(=O)[nH]c1=O ZINC000217722606 372868072 /nfs/dbraw/zinc/86/80/72/372868072.db2.gz CTDKNEBVZVRCQA-SNVBAGLBSA-N 0 0 297.311 -0.735 50 70 CBIARN Cc1nnc([C@H](C)NC(=O)CNC(=O)N(C)C)[nH]1 ZINC000217011984 534594591 /nfs/dbraw/zinc/59/45/91/534594591.db2.gz JSHKTLZHYFSYFP-LURJTMIESA-N 0 0 254.294 -0.438 50 70 CBIARN CN1C[C@@H](NS(=O)(=O)c2cccnc2)CCC1=O ZINC000160103094 351969204 /nfs/dbraw/zinc/96/92/04/351969204.db2.gz ZOSJFTBROZSFJM-VIFPVBQESA-N 0 0 269.326 -0.019 50 70 CBIARN Cc1cc(C)nc(NCC(=O)N[C@@H]2CCS(=O)(=O)C2)n1 ZINC000218306825 352234726 /nfs/dbraw/zinc/23/47/26/352234726.db2.gz QNWZMMLZVOYCKZ-SNVBAGLBSA-N 0 0 298.368 -0.191 50 70 CBIARN Cc1cc(C)nc(NCC(=O)N[C@H]2CCS(=O)(=O)C2)n1 ZINC000218306874 352234775 /nfs/dbraw/zinc/23/47/75/352234775.db2.gz QNWZMMLZVOYCKZ-JTQLQIEISA-N 0 0 298.368 -0.191 50 70 CBIARN COC(=O)CCNC(=O)c1cc(=O)c(OC)co1 ZINC000218083670 352235080 /nfs/dbraw/zinc/23/50/80/352235080.db2.gz IIVANFMGRPQWBE-UHFFFAOYSA-N 0 0 255.226 -0.059 50 70 CBIARN Cc1cc(C(=O)NCc2c[nH]c(=O)[nH]c2=O)c(C)n1C ZINC000218471950 352235152 /nfs/dbraw/zinc/23/51/52/352235152.db2.gz LNJDXVDQOHMIDN-UHFFFAOYSA-N 0 0 276.296 -0.051 50 70 CBIARN CC(C)n1cnnc1CCNC(=O)CNC(=O)N(C)C ZINC000218634544 352235775 /nfs/dbraw/zinc/23/57/75/352235775.db2.gz JVLWONHNJNTVMP-UHFFFAOYSA-N 0 0 282.348 -0.211 50 70 CBIARN CC[C@H](Cn1ccnc1)NC(=O)CCn1cnnn1 ZINC000218717397 352236142 /nfs/dbraw/zinc/23/61/42/352236142.db2.gz GCEFIJMVMHEVDE-SNVBAGLBSA-N 0 0 263.305 -0.145 50 70 CBIARN CCCN1C(=O)N[C@@H](CC(=O)NCCn2cccn2)C1=O ZINC000217153036 352232220 /nfs/dbraw/zinc/23/22/20/352232220.db2.gz SNZGWIYBFKVAPQ-JTQLQIEISA-N 0 0 293.327 -0.280 50 70 CBIARN CNC(=O)C[C@H]1C(=O)NCCN1Cc1nccn1C(C)C ZINC000217182982 352232322 /nfs/dbraw/zinc/23/23/22/352232322.db2.gz WZMAMFCDJXMPGG-NSHDSACASA-N 0 0 293.371 -0.100 50 70 CBIARN CCc1nnc(SCC(=O)NC[C@H]2COCCO2)[nH]1 ZINC000216945164 352232516 /nfs/dbraw/zinc/23/25/16/352232516.db2.gz MLUXWGNHRHYZEO-QMMMGPOBSA-N 0 0 286.357 -0.009 50 70 CBIARN Nc1ccnc(N2CCCn3nc([C@@H](O)CO)cc3C2)n1 ZINC000217387152 352232844 /nfs/dbraw/zinc/23/28/44/352232844.db2.gz AFQGFFHFEKOKJB-NSHDSACASA-N 0 0 290.327 -0.309 50 70 CBIARN COC(=O)CS[C@H]1CCN(S(=O)(=O)N(C)C)C1 ZINC000217568681 352233055 /nfs/dbraw/zinc/23/30/55/352233055.db2.gz OKOYLATYILMCHO-QMMMGPOBSA-N 0 0 282.387 -0.227 50 70 CBIARN O=C(NCCN1CCCCC1=O)c1c[nH]c(=O)cn1 ZINC000217622627 189710674 /nfs/dbraw/zinc/71/06/74/189710674.db2.gz LNVUVTPHSAZMIJ-UHFFFAOYSA-N 0 0 264.285 -0.076 50 70 CBIARN CCS(=O)(=O)NC1C[C@H]2CC[C@@H](C1)N2S(C)(=O)=O ZINC000217684556 372868127 /nfs/dbraw/zinc/86/81/27/372868127.db2.gz QMABLKNXUVXECY-PBINXNQUSA-N 0 0 296.414 -0.119 50 70 CBIARN C[C@H](c1ccncn1)N(C)C(=O)Cn1nnnc1N ZINC000217770582 262344495 /nfs/dbraw/zinc/34/44/95/262344495.db2.gz IJUWPWMAJOCMMI-SSDOTTSWSA-N 0 0 262.277 -0.735 50 70 CBIARN CN(Cc1cc[nH]n1)C(=O)CCNS(C)(=O)=O ZINC000218352058 352234878 /nfs/dbraw/zinc/23/48/78/352234878.db2.gz LMYMFXLTGHQWHY-UHFFFAOYSA-N 0 0 260.319 -0.693 50 70 CBIARN CCCn1cc(CNC(=O)[C@@H](C)NS(C)(=O)=O)cn1 ZINC000218617931 352235883 /nfs/dbraw/zinc/23/58/83/352235883.db2.gz PSPVTVVYAKHNLM-SECBINFHSA-N 0 0 288.373 -0.153 50 70 CBIARN Nc1ccc(C(=O)N[C@H]2COC[C@@H]2N2CCOCC2)cn1 ZINC000218593149 352236001 /nfs/dbraw/zinc/23/60/01/352236001.db2.gz OCXRVJUKDJECAL-RYUDHWBXSA-N 0 0 292.339 -0.507 50 70 CBIARN COCCn1cnnc1CCNC(=O)c1ncccc1O ZINC000218722561 352236028 /nfs/dbraw/zinc/23/60/28/352236028.db2.gz AOQNTNWHZOCXHE-UHFFFAOYSA-N 0 0 291.311 -0.002 50 70 CBIARN CCCN1C(=O)N[C@H](CC(=O)NCCn2cccn2)C1=O ZINC000217153047 352232749 /nfs/dbraw/zinc/23/27/49/352232749.db2.gz SNZGWIYBFKVAPQ-SNVBAGLBSA-N 0 0 293.327 -0.280 50 70 CBIARN Nc1n[nH]c(CNC(=O)c2ncc(F)cc2F)n1 ZINC000218023277 352233875 /nfs/dbraw/zinc/23/38/75/352233875.db2.gz KPUBASJVTMFPKU-UHFFFAOYSA-N 0 0 254.200 -0.010 50 70 CBIARN CNC(=O)c1nc(CN2CCn3nc(CO)cc3C2)no1 ZINC000217577926 189711022 /nfs/dbraw/zinc/71/10/22/189711022.db2.gz PGZHRABQYZFJJL-UHFFFAOYSA-N 0 0 292.299 -0.866 50 70 CBIARN COCCc1noc(CN2CCn3nc(CO)cc3C2)n1 ZINC000217800209 189711911 /nfs/dbraw/zinc/71/19/11/189711911.db2.gz NLSFPFXPTTTWMD-UHFFFAOYSA-N 0 0 293.327 -0.037 50 70 CBIARN Cc1nc(N)ncc1C(=O)NC[C@H]1COCCO1 ZINC000217768780 262344411 /nfs/dbraw/zinc/34/44/11/262344411.db2.gz OFATUHYSVIFMAL-QMMMGPOBSA-N 0 0 252.274 -0.488 50 70 CBIARN Cn1cc(C(=O)N2CCO[C@@H]3CCCC[C@H]32)c(=O)[nH]c1=O ZINC000218187045 294212570 /nfs/dbraw/zinc/21/25/70/294212570.db2.gz DHLLCEKFHLWEKP-GHMZBOCLSA-N 0 0 293.323 -0.143 50 70 CBIARN Cc1nc(SCC(=O)NCCN2CCCC2=O)n[nH]1 ZINC000218488987 352234652 /nfs/dbraw/zinc/23/46/52/352234652.db2.gz GENMQQKRFIXVSU-UHFFFAOYSA-N 0 0 283.357 -0.056 50 70 CBIARN Cc1c(C(=O)N[C@@H]2CCOC[C@H]2O)cnc2ccnn21 ZINC000218629987 352235645 /nfs/dbraw/zinc/23/56/45/352235645.db2.gz DGTTXRNZEBDVPB-GHMZBOCLSA-N 0 0 276.296 -0.083 50 70 CBIARN Cc1ncn(CCNC(=O)CN2CCOCC2)c1C ZINC000218699936 352235767 /nfs/dbraw/zinc/23/57/67/352235767.db2.gz SGZICEVFWYYSBI-UHFFFAOYSA-N 0 0 266.345 -0.052 50 70 CBIARN COCCn1ccnc1CN1CCN(C)[C@@H](CO)C1 ZINC000217063631 352232795 /nfs/dbraw/zinc/23/27/95/352232795.db2.gz DBIWZKNOOVCVOB-GFCCVEGCSA-N 0 0 268.361 -0.362 50 70 CBIARN COC[C@H]1CCN(C(=O)CCn2ccc(=O)[nH]c2=O)C1 ZINC000217197375 352232839 /nfs/dbraw/zinc/23/28/39/352232839.db2.gz FODHSHKKYWIILH-JTQLQIEISA-N 0 0 281.312 -0.578 50 70 CBIARN O=c1cc(CN2CCCn3nc(CO)cc3C2)[nH]c(=O)[nH]1 ZINC000217029104 352232893 /nfs/dbraw/zinc/23/28/93/352232893.db2.gz VWHQYMVXQJXLSP-UHFFFAOYSA-N 0 0 291.311 -0.842 50 70 CBIARN O=C(NCCN1CCNC1=O)c1ccc2n[nH]nc2c1 ZINC000217415893 352233198 /nfs/dbraw/zinc/23/31/98/352233198.db2.gz ZXRBQPKJVWBWTO-UHFFFAOYSA-N 0 0 274.284 -0.287 50 70 CBIARN O=C(NCC[C@@H](O)C1CCOCC1)N1CCNC1=O ZINC000217921571 352233773 /nfs/dbraw/zinc/23/37/73/352233773.db2.gz QZJAZTYEBAEMQN-SNVBAGLBSA-N 0 0 271.317 -0.101 50 70 CBIARN CN(CCc1cnn(C)c1)C(=O)Cc1c[nH]c(=O)[nH]c1=O ZINC000217820508 352234301 /nfs/dbraw/zinc/23/43/01/352234301.db2.gz CREZUBDWIXDKOA-UHFFFAOYSA-N 0 0 291.311 -0.960 50 70 CBIARN OC[C@H](O)c1cc2n(n1)CCN(C1CCOCC1)C2 ZINC000217987438 352234356 /nfs/dbraw/zinc/23/43/56/352234356.db2.gz CLAAFGUABAYOSX-ZDUSSCGKSA-N 0 0 267.329 -0.097 50 70 CBIARN COC(=O)N1CCCC[C@H]1C(=O)NCCc1nc(N)n[nH]1 ZINC000218505928 291184467 /nfs/dbraw/zinc/18/44/67/291184467.db2.gz PXYLNJWGPFIUSR-QMMMGPOBSA-N 0 0 296.331 -0.334 50 70 CBIARN Nc1n[nH]c(C(=O)NCCN2CCNC2=O)c1Cl ZINC000218084609 256891517 /nfs/dbraw/zinc/89/15/17/256891517.db2.gz DYQVLSAEIOBBCC-UHFFFAOYSA-N 0 0 272.696 -0.600 50 70 CBIARN C[C@@H](Cc1cccnc1)NC(=O)CN1CC(=O)NC1=O ZINC000216921469 534254514 /nfs/dbraw/zinc/25/45/14/534254514.db2.gz RYZRCPYUPPSNHO-VIFPVBQESA-N 0 0 276.296 -0.319 50 70 CBIARN NS(=O)(=O)c1ccc(NC(=O)c2cc(=O)[nH]cn2)cc1 ZINC000217792921 534703246 /nfs/dbraw/zinc/70/32/46/534703246.db2.gz ZJYKUKLBRBOCGB-UHFFFAOYSA-N 0 0 294.292 -0.330 50 70 CBIARN COC(=O)[C@H]1C[C@@H](OC)CN1S(=O)(=O)N(C)C ZINC000217604565 582128007 /nfs/dbraw/zinc/12/80/07/582128007.db2.gz KDQJKRJYEHSSGD-HTQZYQBOSA-N 0 0 266.319 -0.945 50 70 CBIARN CN1CC[C@@H](NS(=O)(=O)c2cccnc2)C1=O ZINC000160497697 351971844 /nfs/dbraw/zinc/97/18/44/351971844.db2.gz PGZUUOJDLVQUIE-SECBINFHSA-N 0 0 255.299 -0.409 50 70 CBIARN COc1ccc(C(=O)N[C@@H]2CCOC[C@H]2O)cn1 ZINC000218104064 352235282 /nfs/dbraw/zinc/23/52/82/352235282.db2.gz QSWJMKKHALZKHD-NXEZZACHSA-N 0 0 252.270 -0.030 50 70 CBIARN O=C(c1c[nH]c(=O)[nH]1)N1CCCn2nc(CO)cc2C1 ZINC000217157264 352232377 /nfs/dbraw/zinc/23/23/77/352232377.db2.gz FQOHBLUPUXCYHO-UHFFFAOYSA-N 0 0 277.284 -0.562 50 70 CBIARN O=C1CCCN1CCN1CCn2nc(CO)cc2C1 ZINC000217121422 352232560 /nfs/dbraw/zinc/23/25/60/352232560.db2.gz NHWQDESIPGCNPD-UHFFFAOYSA-N 0 0 264.329 -0.187 50 70 CBIARN Cc1nc(N)sc1C(=O)NCCN1CCNC1=O ZINC000217918178 189712527 /nfs/dbraw/zinc/71/25/27/189712527.db2.gz PTXBAWKRRSLHLX-UHFFFAOYSA-N 0 0 269.330 -0.211 50 70 CBIARN Cc1ccnn1CC(=O)N1C[C@@H]2C[C@@H](O)[C@@H](O)C[C@@H]2C1 ZINC000218442442 352234950 /nfs/dbraw/zinc/23/49/50/352234950.db2.gz CWADPBNUHATEFA-FNFFVJSTSA-N 0 0 279.340 -0.218 50 70 CBIARN C[C@@H](O)CNc1c(=O)c(=O)c1N1CCSCC1 ZINC000218390708 352235247 /nfs/dbraw/zinc/23/52/47/352235247.db2.gz NNIHMQVPZXXUIZ-SSDOTTSWSA-N 0 0 256.327 -0.372 50 70 CBIARN CC[C@@H](Cn1ccnc1)NC(=O)CCn1cnnn1 ZINC000218717301 352235906 /nfs/dbraw/zinc/23/59/06/352235906.db2.gz GCEFIJMVMHEVDE-JTQLQIEISA-N 0 0 263.305 -0.145 50 70 CBIARN Cn1ccnc1C(=O)N[C@H]1C[C@H](c2nnc(CO)n2C)C1 ZINC000218581833 352236151 /nfs/dbraw/zinc/23/61/51/352236151.db2.gz IRQRMHZSGXVOJG-DTORHVGOSA-N 0 0 290.327 -0.283 50 70 CBIARN COC[C@@](C)(O)CNS(=O)(=O)c1cnn(C)c1 ZINC000217572753 352233314 /nfs/dbraw/zinc/23/33/14/352233314.db2.gz CWRHVIYBZVVQGW-VIFPVBQESA-N 0 0 263.319 -0.904 50 70 CBIARN O=C(CN1CCn2nc(CO)cc2C1)N1CCOCC1 ZINC000217493287 352233469 /nfs/dbraw/zinc/23/34/69/352233469.db2.gz IVMCZKCMRGLGOJ-UHFFFAOYSA-N 0 0 280.328 -0.950 50 70 CBIARN COC[C@@H]1[C@H](NC(=O)CCCn2cnnn2)[C@@H]2CCO[C@H]12 ZINC000218000980 352234169 /nfs/dbraw/zinc/23/41/69/352234169.db2.gz CHBSVJAXKMLSFI-YGNMPJRFSA-N 0 0 295.343 -0.381 50 70 CBIARN O=C(CCn1cnnn1)N1CCC[C@@H](N2CCCC2=O)C1 ZINC000217075455 189708373 /nfs/dbraw/zinc/70/83/73/189708373.db2.gz XQVJQRCFESIXDL-LLVKDONJSA-N 0 0 292.343 -0.323 50 70 CBIARN O=C(N1CC[C@H](N2C(=O)CSC2=O)C1)N1CCNC1=O ZINC000217787161 419564463 /nfs/dbraw/zinc/56/44/63/419564463.db2.gz BYEIHNDTYUKKQQ-ZETCQYMHSA-N 0 0 298.324 -0.099 50 70 CBIARN COc1ncc(C(=O)N[C@@H]2COCC[C@H]2O)cn1 ZINC000218358307 352234768 /nfs/dbraw/zinc/23/47/68/352234768.db2.gz PKFMVIASFQZQSY-RKDXNWHRSA-N 0 0 253.258 -0.635 50 70 CBIARN CNC(=O)C[C@@H]1C(=O)NCCN1Cc1nccn1C(C)C ZINC000217182975 352232178 /nfs/dbraw/zinc/23/21/78/352232178.db2.gz WZMAMFCDJXMPGG-LLVKDONJSA-N 0 0 293.371 -0.100 50 70 CBIARN O=C(CCn1cnnn1)N1CCC(c2nnc[nH]2)CC1 ZINC000217888811 352233812 /nfs/dbraw/zinc/23/38/12/352233812.db2.gz WRJXHOZAQOLWDE-UHFFFAOYSA-N 0 0 276.304 -0.413 50 70 CBIARN C[C@@H](O)c1cc2n(n1)CCCN(C(=O)c1c[nH]c(=O)[nH]1)C2 ZINC000217198933 189709248 /nfs/dbraw/zinc/70/92/48/189709248.db2.gz CKXXEFIZZVUHEI-MRVPVSSYSA-N 0 0 291.311 -0.001 50 70 CBIARN OC[C@H](O)c1cc2n(n1)CCN(Cc1ncon1)C2 ZINC000217719095 372868259 /nfs/dbraw/zinc/86/82/59/372868259.db2.gz JRXIQMHQQANKBF-JTQLQIEISA-N 0 0 265.273 -0.692 50 70 CBIARN Cc1nc(N)ncc1C(=O)NC[C@@H]1COCCO1 ZINC000217768696 262344681 /nfs/dbraw/zinc/34/46/81/262344681.db2.gz OFATUHYSVIFMAL-MRVPVSSYSA-N 0 0 252.274 -0.488 50 70 CBIARN CCCN1C(=O)N[C@H](CC(=O)NCCc2cn[nH]c2)C1=O ZINC000216911203 528174867 /nfs/dbraw/zinc/17/48/67/528174867.db2.gz OVPUAEJZDYIPDV-SNVBAGLBSA-N 0 0 293.327 -0.211 50 70 CBIARN CCn1cc(S(=O)(=O)N[C@H]2CCC(=O)N(C)C2)cn1 ZINC000160067140 351967808 /nfs/dbraw/zinc/96/78/08/351967808.db2.gz HGYZDYQNMUGNCZ-VIFPVBQESA-N 0 0 286.357 -0.198 50 70 CBIARN CCCCS(=O)(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1NC(C)=O ZINC000218209848 352234732 /nfs/dbraw/zinc/23/47/32/352234732.db2.gz JNKHPIUNEISWHL-WRWGMCAJSA-N 0 0 290.385 -0.002 50 70 CBIARN Cc1n[nH]c(C)c1CCNC(=O)CC[C@@H]1NC(=O)NC1=O ZINC000217208523 352232681 /nfs/dbraw/zinc/23/26/81/352232681.db2.gz FHMCJRNYMAWNCF-JTQLQIEISA-N 0 0 293.327 -0.327 50 70 CBIARN COC(=O)N1CCCC[C@@H]1C(=O)NCCc1nc(N)n[nH]1 ZINC000218505852 291184174 /nfs/dbraw/zinc/18/41/74/291184174.db2.gz PXYLNJWGPFIUSR-MRVPVSSYSA-N 0 0 296.331 -0.334 50 70 CBIARN O=C(NC[C@@H]1COCCO1)C(=O)c1cccnc1 ZINC000217700278 189711369 /nfs/dbraw/zinc/71/13/69/189711369.db2.gz UXPKYCBFSPNOOH-SNVBAGLBSA-N 0 0 250.254 -0.204 50 70 CBIARN CCC1=NO[C@H](C(=O)NCCSc2nnnn2C)C1 ZINC000218259098 352234918 /nfs/dbraw/zinc/23/49/18/352234918.db2.gz BVTDOKIQKZQOGF-QMMMGPOBSA-N 0 0 284.345 -0.027 50 70 CBIARN C[NH2+][C@@H](C(=O)NCc1n[nH]c(=O)[n-]1)c1ccccc1 ZINC000218140768 352234956 /nfs/dbraw/zinc/23/49/56/352234956.db2.gz GDUWYUZVQZLDII-SNVBAGLBSA-N 0 0 261.285 -0.325 50 70 CBIARN Cn1ncnc1CCNC(=O)CSc1nnc(N)s1 ZINC000218266646 352235050 /nfs/dbraw/zinc/23/50/50/352235050.db2.gz XOANIEYFOLHUQW-UHFFFAOYSA-N 0 0 299.385 -0.300 50 70 CBIARN COCc1noc(CCNC(=O)c2cnccn2)n1 ZINC000218253681 352235183 /nfs/dbraw/zinc/23/51/83/352235183.db2.gz ZEACDROEQZRLFF-UHFFFAOYSA-N 0 0 263.257 -0.022 50 70 CBIARN CCc1nnc(SCC(=O)NC[C@@H]2COCCO2)[nH]1 ZINC000216945140 352232285 /nfs/dbraw/zinc/23/22/85/352232285.db2.gz MLUXWGNHRHYZEO-MRVPVSSYSA-N 0 0 286.357 -0.009 50 70 CBIARN Cc1onc(C(=O)N2CCn3nc(CO)cc3C2)c1CO ZINC000217469059 352233188 /nfs/dbraw/zinc/23/31/88/352233188.db2.gz FZXFCRXIIXXICC-UHFFFAOYSA-N 0 0 292.295 -0.180 50 70 CBIARN COC[C@](C)(O)CNS(=O)(=O)c1cnn(C)c1 ZINC000217572676 352233427 /nfs/dbraw/zinc/23/34/27/352233427.db2.gz CWRHVIYBZVVQGW-SECBINFHSA-N 0 0 263.319 -0.904 50 70 CBIARN O=C(CN1CCOC1=O)NCCCn1ccccc1=O ZINC000217490047 352233431 /nfs/dbraw/zinc/23/34/31/352233431.db2.gz QZZFETBZJLMPSG-UHFFFAOYSA-N 0 0 279.296 -0.193 50 70 CBIARN CCc1nc(CNC(=O)Cn2cc(N)cn2)no1 ZINC000217393456 189709633 /nfs/dbraw/zinc/70/96/33/189709633.db2.gz HUQVZJMMMHMGRJ-UHFFFAOYSA-N 0 0 250.262 -0.273 50 70 CBIARN Cc1cccc(=O)n1CCC(=O)N[C@@H]1COCC[C@H]1O ZINC000218240291 352235216 /nfs/dbraw/zinc/23/52/16/352235216.db2.gz CILPLEUEMCKQSE-VXGBXAGGSA-N 0 0 280.324 -0.187 50 70 CBIARN Cc1cc(C(=O)N[C@@H]2COCC[C@@H]2OCC(N)=O)on1 ZINC000218569600 352235225 /nfs/dbraw/zinc/23/52/25/352235225.db2.gz XEVNQYNTAHPXCS-BDAKNGLRSA-N 0 0 283.284 -0.628 50 70 CBIARN O=C(N[C@@H]1CCOC[C@H]1O)c1cnc(C2CC2)[nH]c1=O ZINC000218661962 352236185 /nfs/dbraw/zinc/23/61/85/352236185.db2.gz FHHDGZDZYAEYDW-NXEZZACHSA-N 0 0 279.296 -0.473 50 70 CBIARN CN(CCc1cnn(C)c1)C(=O)C1=NNC(=O)CC1 ZINC000217895601 352233886 /nfs/dbraw/zinc/23/38/86/352233886.db2.gz LQSBFSVQRCVLKZ-UHFFFAOYSA-N 0 0 263.301 -0.313 50 70 CBIARN OC[C@@H](O)c1cc2n(n1)CCN(Cc1ncon1)C2 ZINC000217719015 189711541 /nfs/dbraw/zinc/71/15/41/189711541.db2.gz JRXIQMHQQANKBF-SNVBAGLBSA-N 0 0 265.273 -0.692 50 70 CBIARN COC(=O)[C@H]1C[C@H](OC)CN1S(=O)(=O)N(C)C ZINC000217604659 291944654 /nfs/dbraw/zinc/94/46/54/291944654.db2.gz KDQJKRJYEHSSGD-JGVFFNPUSA-N 0 0 266.319 -0.945 50 70 CBIARN O=C(N1CC[C@@H](N2C(=O)CSC2=O)C1)N1CCNC1=O ZINC000217787073 419565250 /nfs/dbraw/zinc/56/52/50/419565250.db2.gz BYEIHNDTYUKKQQ-SSDOTTSWSA-N 0 0 298.324 -0.099 50 70 CBIARN CCC1=NO[C@@H](C(=O)NCCSc2nnnn2C)C1 ZINC000218259043 352234997 /nfs/dbraw/zinc/23/49/97/352234997.db2.gz BVTDOKIQKZQOGF-MRVPVSSYSA-N 0 0 284.345 -0.027 50 70 CBIARN CN1CC[C@@H](NC(=O)CSc2nnc(N)s2)C1=O ZINC000218096242 352235103 /nfs/dbraw/zinc/23/51/03/352235103.db2.gz QYLQOEQLVMBTHG-RXMQYKEDSA-N 0 0 287.370 -0.441 50 70 CBIARN O=C(CN1CCn2nc(CO)cc2C1)Nc1cnccn1 ZINC000217073464 352232254 /nfs/dbraw/zinc/23/22/54/352232254.db2.gz RNWSYRAHKPCUPO-UHFFFAOYSA-N 0 0 288.311 -0.380 50 70 CBIARN Cc1c[nH]c(C(=O)N2CCn3nc([C@@H](O)CO)cc3C2)n1 ZINC000217336614 352232853 /nfs/dbraw/zinc/23/28/53/352232853.db2.gz MJTBHKSUEZXRBK-NSHDSACASA-N 0 0 291.311 -0.404 50 70 CBIARN Cc1c[nH]c(C(=O)N2CCn3nc([C@H](O)CO)cc3C2)n1 ZINC000217336685 352232908 /nfs/dbraw/zinc/23/29/08/352232908.db2.gz MJTBHKSUEZXRBK-LLVKDONJSA-N 0 0 291.311 -0.404 50 70 CBIARN Cc1nnc(CN(C)C(=O)CCn2ccc(=O)[nH]c2=O)o1 ZINC000216943627 189707287 /nfs/dbraw/zinc/70/72/87/189707287.db2.gz IXJNZHSNULAJLZ-UHFFFAOYSA-N 0 0 293.283 -0.723 50 70 CBIARN O=C(CCn1cnnn1)N1CCC[C@H](N2CCCC2=O)C1 ZINC000217075487 189708418 /nfs/dbraw/zinc/70/84/18/189708418.db2.gz XQVJQRCFESIXDL-NSHDSACASA-N 0 0 292.343 -0.323 50 70 CBIARN Cc1cc(C(=O)N2CC(N3C(=O)CCC3=O)C2)no1 ZINC000217714380 189711444 /nfs/dbraw/zinc/71/14/44/189711444.db2.gz VTZATTDJXCHIGY-UHFFFAOYSA-N 0 0 263.253 -0.044 50 70 CBIARN CCCN1C(=O)N[C@@H](CC(=O)NCCc2cn[nH]c2)C1=O ZINC000216911174 262341700 /nfs/dbraw/zinc/34/17/00/262341700.db2.gz OVPUAEJZDYIPDV-JTQLQIEISA-N 0 0 293.327 -0.211 50 70 CBIARN CCn1cc(S(=O)(=O)N[C@@H]2CCC(=O)N(C)C2)cn1 ZINC000160066993 351967738 /nfs/dbraw/zinc/96/77/38/351967738.db2.gz HGYZDYQNMUGNCZ-SECBINFHSA-N 0 0 286.357 -0.198 50 70 CBIARN Cc1nonc1OCCNC(=O)CN1CCOCC1 ZINC000218547693 352234713 /nfs/dbraw/zinc/23/47/13/352234713.db2.gz OBDJQQGOWYVQMC-UHFFFAOYSA-N 0 0 270.289 -0.795 50 70 CBIARN COc1cn(CC(=O)Nc2nc[nH]n2)c(C)cc1=O ZINC000218323037 352234720 /nfs/dbraw/zinc/23/47/20/352234720.db2.gz QXGONIQQHUZXFB-UHFFFAOYSA-N 0 0 263.257 -0.078 50 70 CBIARN C[NH2+][C@H](C(=O)NCc1n[nH]c(=O)[n-]1)c1ccccc1 ZINC000218140848 352234890 /nfs/dbraw/zinc/23/48/90/352234890.db2.gz GDUWYUZVQZLDII-JTQLQIEISA-N 0 0 261.285 -0.325 50 70 CBIARN COC[C@@H]1CCN(C(=O)CCn2ccc(=O)[nH]c2=O)C1 ZINC000217197368 352232636 /nfs/dbraw/zinc/23/26/36/352232636.db2.gz FODHSHKKYWIILH-SNVBAGLBSA-N 0 0 281.312 -0.578 50 70 CBIARN COC(=O)CS[C@@H]1CCN(S(=O)(=O)N(C)C)C1 ZINC000217568754 352233065 /nfs/dbraw/zinc/23/30/65/352233065.db2.gz OKOYLATYILMCHO-MRVPVSSYSA-N 0 0 282.387 -0.227 50 70 CBIARN Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)N(C)Cc1cc[nH]n1 ZINC000217717909 372869321 /nfs/dbraw/zinc/86/93/21/372869321.db2.gz GYRNECWIBNPKMY-UHFFFAOYSA-N 0 0 277.284 -0.704 50 70 CBIARN O=C(NC[C@H]1COCCO1)C(=O)c1cccnc1 ZINC000217700361 372869364 /nfs/dbraw/zinc/86/93/64/372869364.db2.gz UXPKYCBFSPNOOH-JTQLQIEISA-N 0 0 250.254 -0.204 50 70 CBIARN Cn1nccc1Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000161215933 351973861 /nfs/dbraw/zinc/97/38/61/351973861.db2.gz RHIXOQWHFYCJRA-UHFFFAOYSA-N 0 0 274.284 -0.785 50 70 CBIARN Cc1nonc1CC(=O)N[C@@H](C)c1nncn1C ZINC000218519746 352235237 /nfs/dbraw/zinc/23/52/37/352235237.db2.gz FNQYJZWNHWKWFJ-ZETCQYMHSA-N 0 0 250.262 -0.074 50 70 CBIARN Cc1c(CNC(=O)CNC(=O)N(C)C)cnn1C ZINC000217335636 352232459 /nfs/dbraw/zinc/23/24/59/352232459.db2.gz JJQCWCVCHRRLCH-UHFFFAOYSA-N 0 0 253.306 -0.384 50 70 CBIARN C[C@H](O)c1cc2n(n1)CCCN(C(=O)c1c[nH]c(=O)[nH]1)C2 ZINC000217198942 352232480 /nfs/dbraw/zinc/23/24/80/352232480.db2.gz CKXXEFIZZVUHEI-QMMMGPOBSA-N 0 0 291.311 -0.001 50 70 CBIARN CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC1(C)COC1 ZINC000217027582 352232875 /nfs/dbraw/zinc/23/28/75/352232875.db2.gz AHXNIAHHVRPMEW-NSHDSACASA-N 0 0 280.328 -0.390 50 70 CBIARN O=C(C[NH+]1CCCCCC1)NCc1n[nH]c(=O)[n-]1 ZINC000217777183 262344457 /nfs/dbraw/zinc/34/44/57/262344457.db2.gz KYBBHLQVSLRLRF-UHFFFAOYSA-N 0 0 253.306 -0.410 50 70 CBIARN CN1CC[C@H](NS(=O)(=O)c2cccnc2)C1=O ZINC000160497573 327616124 /nfs/dbraw/zinc/61/61/24/327616124.db2.gz PGZUUOJDLVQUIE-VIFPVBQESA-N 0 0 255.299 -0.409 50 70 CBIARN O=C(N[C@@H]1COCC[C@H]1O)c1cnc(C2CC2)[nH]c1=O ZINC000218084507 352235171 /nfs/dbraw/zinc/23/51/71/352235171.db2.gz ODTLBKCKRITESE-NXEZZACHSA-N 0 0 279.296 -0.473 50 70 CBIARN Cc1nonc1CC(=O)N[C@H](C)c1nncn1C ZINC000218519834 352235276 /nfs/dbraw/zinc/23/52/76/352235276.db2.gz FNQYJZWNHWKWFJ-SSDOTTSWSA-N 0 0 250.262 -0.074 50 70 CBIARN O=C(CC[C@@H]1NC(=O)NC1=O)NCCn1cc(Cl)cn1 ZINC000218647567 352235844 /nfs/dbraw/zinc/23/58/44/352235844.db2.gz AUSZECZYPPMBLI-QMMMGPOBSA-N 0 0 299.718 -0.359 50 70 CBIARN C[C@H](Cc1cccnc1)NC(=O)CN1CC(=O)NC1=O ZINC000216921493 352232225 /nfs/dbraw/zinc/23/22/25/352232225.db2.gz RYZRCPYUPPSNHO-SECBINFHSA-N 0 0 276.296 -0.319 50 70 CBIARN CC[C@H](NC(=O)c1cn(C)c(=O)[nH]c1=O)c1nc(C)c[nH]1 ZINC000217025116 352232241 /nfs/dbraw/zinc/23/22/41/352232241.db2.gz GMDMXEKAOHMQNF-VIFPVBQESA-N 0 0 291.311 -0.014 50 70 CBIARN Cc1cnc(C(=O)NCc2c[nH]c(=O)[nH]c2=O)cn1 ZINC000217109356 352232443 /nfs/dbraw/zinc/23/24/43/352232443.db2.gz LBMFJVRNDYXJIX-UHFFFAOYSA-N 0 0 261.241 -0.908 50 70 CBIARN CCc1ccc(CNC(=O)CN2C(=O)CNC2=O)nc1 ZINC000217861869 352234065 /nfs/dbraw/zinc/23/40/65/352234065.db2.gz MSNJDKFQHBNOGK-UHFFFAOYSA-N 0 0 276.296 -0.188 50 70 CBIARN O=C(NCC[C@H](O)C1CCOCC1)N1CCNC1=O ZINC000217921648 352234151 /nfs/dbraw/zinc/23/41/51/352234151.db2.gz QZJAZTYEBAEMQN-JTQLQIEISA-N 0 0 271.317 -0.101 50 70 CBIARN