smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1nc(C)cc1C(=O)Nc1nnc(-c2ccccn2)[n-]1 ZINC000160899891 346666108 /nfs/dbraw/zinc/66/61/08/346666108.db2.gz OFENEGGUJQHHKV-UHFFFAOYSA-N -1 3 297.322 1.644 10 70 CDIEHM CCn1nc(C)cc1C(=O)Nc1nc(-c2ccccn2)n[n-]1 ZINC000160899891 346666111 /nfs/dbraw/zinc/66/61/11/346666111.db2.gz OFENEGGUJQHHKV-UHFFFAOYSA-N -1 3 297.322 1.644 10 70 CDIEHM CCn1nc(C)cc1C(=O)Nc1n[n-]c(-c2ccccn2)n1 ZINC000160899891 346666113 /nfs/dbraw/zinc/66/61/13/346666113.db2.gz OFENEGGUJQHHKV-UHFFFAOYSA-N -1 3 297.322 1.644 10 70 CDIEHM CCN(CCCO)C(=O)c1cc(=O)c2ccccc2[n-]1 ZINC000160561446 521035205 /nfs/dbraw/zinc/03/52/05/521035205.db2.gz RDHMJGBVPIKIFG-UHFFFAOYSA-N -1 3 274.320 1.373 10 70 CDIEHM Cc1ccc(-c2nnc(NC(=O)[C@@H]3CC[C@H](C)O3)[n-]2)o1 ZINC000160227239 362069462 /nfs/dbraw/zinc/06/94/62/362069462.db2.gz MUUKRIJPGDCLJJ-WPRPVWTQSA-N -1 3 276.296 1.879 10 70 CDIEHM Cc1ccc(-c2n[n-]c(NC(=O)[C@@H]3CC[C@H](C)O3)n2)o1 ZINC000160227239 362069465 /nfs/dbraw/zinc/06/94/65/362069465.db2.gz MUUKRIJPGDCLJJ-WPRPVWTQSA-N -1 3 276.296 1.879 10 70 CDIEHM Cc1ccc(-c2nc(NC(=O)[C@@H]3CC[C@H](C)O3)n[n-]2)o1 ZINC000160227239 362069468 /nfs/dbraw/zinc/06/94/68/362069468.db2.gz MUUKRIJPGDCLJJ-WPRPVWTQSA-N -1 3 276.296 1.879 10 70 CDIEHM Cc1cc(=O)[n-]c(-c2ccc(NC(=O)c3ccon3)cc2)n1 ZINC000161162312 358790032 /nfs/dbraw/zinc/79/00/32/358790032.db2.gz ZBYCAJVNLHICIC-UHFFFAOYSA-N -1 3 296.286 1.986 10 70 CDIEHM Cc1ccc([C@H](C)C[N-]S(=O)(=O)c2c[nH]cn2)cc1 ZINC000159674355 363182602 /nfs/dbraw/zinc/18/26/02/363182602.db2.gz NBUKJTCACYEJKE-LLVKDONJSA-N -1 3 279.365 1.800 10 70 CDIEHM CC1(CNC(=O)NCc2ccc([O-])c(F)c2)COC1 ZINC000159853342 364273656 /nfs/dbraw/zinc/27/36/56/364273656.db2.gz RCGBKWXTFASNRA-UHFFFAOYSA-N -1 3 268.288 1.367 10 70 CDIEHM CC[C@@H]([N-]S(=O)(=O)CCOC)c1nccs1 ZINC000159957981 361970279 /nfs/dbraw/zinc/97/02/79/361970279.db2.gz QLZLXGRWTVHVMN-MRVPVSSYSA-N -1 3 264.372 1.160 10 70 CDIEHM Cc1cc(C[C@H](C)NC(=O)c2cc(F)ccc2[O-])n[nH]1 ZINC000161211859 364464220 /nfs/dbraw/zinc/46/42/20/364464220.db2.gz PUXKRHIJNPSEFY-QMMMGPOBSA-N -1 3 277.299 1.924 10 70 CDIEHM CC[C@@H]([N-]S(=O)(=O)c1cccnc1)c1nccs1 ZINC000159987143 345339990 /nfs/dbraw/zinc/33/99/90/345339990.db2.gz UPUFAMZMMIQAHM-SNVBAGLBSA-N -1 3 283.378 1.968 10 70 CDIEHM COc1ccc([O-])c(C(=O)NCC2(CCO)CCC2)c1 ZINC000160174005 292779304 /nfs/dbraw/zinc/77/93/04/292779304.db2.gz KCVITZOMVFKJAL-UHFFFAOYSA-N -1 3 279.336 1.683 10 70 CDIEHM COC(=O)[C@H]1C[C@H]1C(=O)Nc1nnc(-c2ccc(C)o2)[n-]1 ZINC000160297934 364330588 /nfs/dbraw/zinc/33/05/88/364330588.db2.gz DMLRMCODLMJZLG-SFYZADRCSA-N -1 3 290.279 1.121 10 70 CDIEHM COC(=O)[C@H]1C[C@H]1C(=O)Nc1nc(-c2ccc(C)o2)n[n-]1 ZINC000160297934 364330590 /nfs/dbraw/zinc/33/05/90/364330590.db2.gz DMLRMCODLMJZLG-SFYZADRCSA-N -1 3 290.279 1.121 10 70 CDIEHM COC(=O)[C@H]1C[C@H]1C(=O)Nc1n[n-]c(-c2ccc(C)o2)n1 ZINC000160297934 364330592 /nfs/dbraw/zinc/33/05/92/364330592.db2.gz DMLRMCODLMJZLG-SFYZADRCSA-N -1 3 290.279 1.121 10 70 CDIEHM CC[C@@H]([N-]S(=O)(=O)C[C@@H]1CCOC1)c1nccs1 ZINC000159932653 361948377 /nfs/dbraw/zinc/94/83/77/361948377.db2.gz MQKBKCPZIYYQEI-NXEZZACHSA-N -1 3 290.410 1.550 10 70 CDIEHM CCOC(=O)[C@@H]1CC[C@H](NC(=O)c2ccccc2[O-])C1 ZINC000159530041 364228357 /nfs/dbraw/zinc/22/83/57/364228357.db2.gz WCHVWJLACJKJKM-MNOVXSKESA-N -1 3 277.320 1.854 10 70 CDIEHM CCCn1c(=O)[n-]nc1S(=O)(=O)Cc1ccc(F)cc1 ZINC000160921570 521633030 /nfs/dbraw/zinc/63/30/30/521633030.db2.gz KVGVBHKAQSGIDP-UHFFFAOYSA-N -1 3 299.327 1.507 10 70 CDIEHM CC1(C)C[C@H]1C(=O)Nc1nnc(-c2ccccn2)[n-]1 ZINC000160543791 364370640 /nfs/dbraw/zinc/37/06/40/364370640.db2.gz NYLPIHNMWATOPE-QMMMGPOBSA-N -1 3 257.297 1.851 10 70 CDIEHM CC1(C)C[C@H]1C(=O)Nc1nc(-c2ccccn2)n[n-]1 ZINC000160543791 364370645 /nfs/dbraw/zinc/37/06/45/364370645.db2.gz NYLPIHNMWATOPE-QMMMGPOBSA-N -1 3 257.297 1.851 10 70 CDIEHM CC1(C)C[C@H]1C(=O)Nc1n[n-]c(-c2ccccn2)n1 ZINC000160543791 364370654 /nfs/dbraw/zinc/37/06/54/364370654.db2.gz NYLPIHNMWATOPE-QMMMGPOBSA-N -1 3 257.297 1.851 10 70 CDIEHM Cc1cc(S(=O)(=O)[N-]C[C@@H](C)CO)c(Cl)cc1F ZINC000159701463 361799511 /nfs/dbraw/zinc/79/95/11/361799511.db2.gz IEHIGZXCTJSCGW-SSDOTTSWSA-N -1 3 295.763 1.694 10 70 CDIEHM CCC1(CNC(=O)C2CC3(C2)NC(=O)[N-]C3=O)CCCC1 ZINC000160804945 521703142 /nfs/dbraw/zinc/70/31/42/521703142.db2.gz WMNQVKPGLHNNNC-UHFFFAOYSA-N -1 3 293.367 1.061 10 70 CDIEHM C[C@@H](C[S@](=O)c1ccc([O-])cc1)CS(C)(=O)=O ZINC000161064866 362546656 /nfs/dbraw/zinc/54/66/56/362546656.db2.gz VUOUGNRHJQIRDC-XXFAHNHDSA-N -1 3 276.379 1.181 10 70 CDIEHM C[C@H](CCC1CCCCC1)NC(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000159668534 363174093 /nfs/dbraw/zinc/17/40/93/363174093.db2.gz DWUISGDFPJSHQS-PWSUYJOCSA-N -1 3 295.383 1.450 10 70 CDIEHM CCCC[C@H](CCC)NC(=O)C1CC2(C1)NC(=O)[N-]C2=O ZINC000160037548 362008177 /nfs/dbraw/zinc/00/81/77/362008177.db2.gz ODFLBRKWNQBGCK-VTWZXRTESA-N -1 3 295.383 1.450 10 70 CDIEHM Cc1cc(C[C@@H](C)NC(=O)c2cc(F)ccc2[O-])n[nH]1 ZINC000161211751 364464011 /nfs/dbraw/zinc/46/40/11/364464011.db2.gz PUXKRHIJNPSEFY-MRVPVSSYSA-N -1 3 277.299 1.924 10 70 CDIEHM CCc1cc(=O)[n-]c(CN2CCO[C@@H]3CCCC[C@@H]32)n1 ZINC000161007240 364437322 /nfs/dbraw/zinc/43/73/22/364437322.db2.gz JZNKPCMNIHKWMQ-QWHCGFSZSA-N -1 3 277.368 1.888 10 70 CDIEHM Cc1cc(S(=O)(=O)[N-]C[C@H](C)CO)c(Cl)cc1F ZINC000159701628 361799412 /nfs/dbraw/zinc/79/94/12/361799412.db2.gz IEHIGZXCTJSCGW-ZETCQYMHSA-N -1 3 295.763 1.694 10 70 CDIEHM CCc1cc(=O)[n-]c(CN2CCC(C(=O)N(C)C)CC2)n1 ZINC000160547541 364371413 /nfs/dbraw/zinc/37/14/13/364371413.db2.gz GJRWWDOXMFBOHH-UHFFFAOYSA-N -1 3 292.383 1.045 10 70 CDIEHM CCc1cc(=O)[n-]c(CN2CCO[C@H]3CCCC[C@@H]32)n1 ZINC000161007114 364436689 /nfs/dbraw/zinc/43/66/89/364436689.db2.gz JZNKPCMNIHKWMQ-STQMWFEESA-N -1 3 277.368 1.888 10 70 CDIEHM CC1(C)CCC(NC(=O)C2CC3(C2)NC(=O)[N-]C3=O)CC1 ZINC000159689755 390940843 /nfs/dbraw/zinc/94/08/43/390940843.db2.gz XXMGPPCQIMRTDV-UHFFFAOYSA-N -1 3 293.367 1.060 10 70 CDIEHM CCCC1(CNC(=O)C2CC3(C2)NC(=O)[N-]C3=O)CCC1 ZINC000160722614 519889187 /nfs/dbraw/zinc/88/91/87/519889187.db2.gz XHYUCCZNSINLTD-UHFFFAOYSA-N -1 3 293.367 1.061 10 70 CDIEHM Cc1ccc(-c2nnc(NC(=O)[C@@H]3CC[C@@H](C)O3)[n-]2)o1 ZINC000160227501 362071281 /nfs/dbraw/zinc/07/12/81/362071281.db2.gz MUUKRIJPGDCLJJ-SCZZXKLOSA-N -1 3 276.296 1.879 10 70 CDIEHM Cc1ccc(-c2n[n-]c(NC(=O)[C@@H]3CC[C@@H](C)O3)n2)o1 ZINC000160227501 362071284 /nfs/dbraw/zinc/07/12/84/362071284.db2.gz MUUKRIJPGDCLJJ-SCZZXKLOSA-N -1 3 276.296 1.879 10 70 CDIEHM Cc1ccc(-c2nc(NC(=O)[C@@H]3CC[C@@H](C)O3)n[n-]2)o1 ZINC000160227501 362071289 /nfs/dbraw/zinc/07/12/89/362071289.db2.gz MUUKRIJPGDCLJJ-SCZZXKLOSA-N -1 3 276.296 1.879 10 70 CDIEHM CCCn1c(=O)[n-]nc1S(=O)(=O)Cc1ccc(C)cc1 ZINC000160922514 521632730 /nfs/dbraw/zinc/63/27/30/521632730.db2.gz UYXRFMYEFANHKO-UHFFFAOYSA-N -1 3 295.364 1.676 10 70 CDIEHM C[C@H]1CC[C@H](C(=O)NCc2ccc([O-])c(F)c2)O1 ZINC000159802100 292770274 /nfs/dbraw/zinc/77/02/74/292770274.db2.gz YSOAAGBJRXMPAB-QPUJVOFHSA-N -1 3 253.273 1.715 10 70 CDIEHM C[C@@H](C[S@@](=O)c1ccc([O-])cc1)CS(C)(=O)=O ZINC000161064610 362544375 /nfs/dbraw/zinc/54/43/75/362544375.db2.gz VUOUGNRHJQIRDC-FVMDXXJSSA-N -1 3 276.379 1.181 10 70 CDIEHM CCc1cc(C)c(C(=O)Nc2nc(CC(=O)OC)n[n-]2)o1 ZINC000160961444 362575415 /nfs/dbraw/zinc/57/54/15/362575415.db2.gz ZXDLMJLNTBHUNS-UHFFFAOYSA-N -1 3 292.295 1.236 10 70 CDIEHM CCc1cc(C)c(C(=O)Nc2nnc(CC(=O)OC)[n-]2)o1 ZINC000160961444 362575417 /nfs/dbraw/zinc/57/54/17/362575417.db2.gz ZXDLMJLNTBHUNS-UHFFFAOYSA-N -1 3 292.295 1.236 10 70 CDIEHM CCc1cc(C)c(C(=O)Nc2n[n-]c(CC(=O)OC)n2)o1 ZINC000160961444 362575421 /nfs/dbraw/zinc/57/54/21/362575421.db2.gz ZXDLMJLNTBHUNS-UHFFFAOYSA-N -1 3 292.295 1.236 10 70 CDIEHM CC(C)CC[C@@H](NC(=O)C[C@@H]1NC(=O)[N-]C1=O)C(C)(C)C ZINC000159977947 363540638 /nfs/dbraw/zinc/54/06/38/363540638.db2.gz JTSOHDDJRJRBIR-WDEREUQCSA-N -1 3 297.399 1.552 10 70 CDIEHM COc1ccc2c(c1)[n-]cc(C(=O)NC[C@@H](C)CO)c2=O ZINC000159596029 364239775 /nfs/dbraw/zinc/23/97/75/364239775.db2.gz RLXJVPTZZSCWIT-SECBINFHSA-N -1 3 290.319 1.307 10 70 CDIEHM Cc1cc(=O)[n-]c(-c2ccc(NC(=O)c3cc[nH]n3)cc2)n1 ZINC000161175187 279877627 /nfs/dbraw/zinc/87/76/27/279877627.db2.gz AWWKKHUOSLQXDA-UHFFFAOYSA-N -1 3 295.302 1.721 10 70 CDIEHM CCCC[C@@H](CCC)NC(=O)C1CC2(C1)NC(=O)[N-]C2=O ZINC000160037426 362008309 /nfs/dbraw/zinc/00/83/09/362008309.db2.gz ODFLBRKWNQBGCK-LOIXOFCESA-N -1 3 295.383 1.450 10 70 CDIEHM C[C@H](NC(=O)C1CC2(C1)NC(=O)[N-]C2=O)C1CCCCC1 ZINC000159689056 364250884 /nfs/dbraw/zinc/25/08/84/364250884.db2.gz PTXWEICKISDVPQ-IEBVAXJPSA-N -1 3 293.367 1.060 10 70 CDIEHM CC[C@H]([N-]S(=O)(=O)c1cccnc1)c1nccs1 ZINC000159987018 345339885 /nfs/dbraw/zinc/33/98/85/345339885.db2.gz UPUFAMZMMIQAHM-JTQLQIEISA-N -1 3 283.378 1.968 10 70 CDIEHM Cc1ccc(-c2nnc(NC(=O)[C@H]3CC[C@H](C)O3)[n-]2)o1 ZINC000160227387 362071398 /nfs/dbraw/zinc/07/13/98/362071398.db2.gz MUUKRIJPGDCLJJ-WCBMZHEXSA-N -1 3 276.296 1.879 10 70 CDIEHM Cc1ccc(-c2n[n-]c(NC(=O)[C@H]3CC[C@H](C)O3)n2)o1 ZINC000160227387 362071399 /nfs/dbraw/zinc/07/13/99/362071399.db2.gz MUUKRIJPGDCLJJ-WCBMZHEXSA-N -1 3 276.296 1.879 10 70 CDIEHM Cc1ccc(-c2nc(NC(=O)[C@H]3CC[C@H](C)O3)n[n-]2)o1 ZINC000160227387 362071400 /nfs/dbraw/zinc/07/14/00/362071400.db2.gz MUUKRIJPGDCLJJ-WCBMZHEXSA-N -1 3 276.296 1.879 10 70 CDIEHM CCCn1c(=O)[n-]nc1S(=O)(=O)Cc1ccccc1C ZINC000160918101 521633118 /nfs/dbraw/zinc/63/31/18/521633118.db2.gz CKRMBXNCEMEFBQ-UHFFFAOYSA-N -1 3 295.364 1.676 10 70 CDIEHM Cn1c2[n-]c(=O)cc(C(F)(F)F)c2n(C)c1=S ZINC000217014590 282587305 /nfs/dbraw/zinc/58/73/05/282587305.db2.gz LMDGYIVCSYLUKO-UHFFFAOYSA-N -1 3 263.244 1.953 10 70 CDIEHM CCN(Cc1nc(C)ccc1[O-])[C@H]1CCS(=O)(=O)C1 ZINC000160543352 362443363 /nfs/dbraw/zinc/44/33/63/362443363.db2.gz RGROOBFOERCMCS-NSHDSACASA-N -1 3 284.381 1.105 10 70 CDIEHM Cc1cccc([C@@H](C)NC(=O)C[C@@H]2NC(=O)[N-]C2=O)c1C ZINC000160093193 364305659 /nfs/dbraw/zinc/30/56/59/364305659.db2.gz QTVAGDLHHMYZLO-PWSUYJOCSA-N -1 3 289.335 1.079 10 70 CDIEHM C[C@@H](NC(=O)C1CC2(C1)NC(=O)[N-]C2=O)C1CCCCC1 ZINC000159689195 364250870 /nfs/dbraw/zinc/25/08/70/364250870.db2.gz PTXWEICKISDVPQ-IWPPJYEWSA-N -1 3 293.367 1.060 10 70 CDIEHM C[C@@H](CO)[C@@H](C)NC(=O)c1cc(=O)c2ccccc2[n-]1 ZINC000160414307 362422682 /nfs/dbraw/zinc/42/26/82/362422682.db2.gz WTEIUUWPZAKNQW-VHSXEESVSA-N -1 3 274.320 1.275 10 70 CDIEHM CC[C@H]1CCC[C@H](NC(=O)C2CC3(C2)NC(=O)[N-]C3=O)C1 ZINC000159554532 361729285 /nfs/dbraw/zinc/72/92/85/361729285.db2.gz PZYKCKPMMRLKFD-PAPNWUEJSA-N -1 3 293.367 1.060 10 70 CDIEHM C[C@H](C[S@](=O)c1ccc([O-])cc1)CS(C)(=O)=O ZINC000161064959 292799276 /nfs/dbraw/zinc/79/92/76/292799276.db2.gz VUOUGNRHJQIRDC-JDNHERCYSA-N -1 3 276.379 1.181 10 70 CDIEHM Cc1cc(F)cc(NC(=O)C2CC3(C2)NC(=O)[N-]C3=O)c1 ZINC000161081654 524943722 /nfs/dbraw/zinc/94/37/22/524943722.db2.gz ZAINCIVJNTYIEW-UHFFFAOYSA-N -1 3 291.282 1.061 10 70 CDIEHM CCc1cc(=O)[n-]c(CN(C)Cc2cc(C)on2)n1 ZINC000160793154 364409307 /nfs/dbraw/zinc/40/93/07/364409307.db2.gz XNLMFMOIXUTEBF-UHFFFAOYSA-N -1 3 262.313 1.673 10 70 CDIEHM CC1(C)Cc2ccc(C(=O)N3CCC(O)CC3)c([O-])c2O1 ZINC000159847655 527775984 /nfs/dbraw/zinc/77/59/84/527775984.db2.gz JGCRMAOQHUBHBW-UHFFFAOYSA-N -1 3 291.347 1.703 10 70 CDIEHM C[C@@H](CO)[C@H](C)NC(=O)c1cc(=O)c2ccccc2[n-]1 ZINC000160414529 362422743 /nfs/dbraw/zinc/42/27/43/362422743.db2.gz WTEIUUWPZAKNQW-UWVGGRQHSA-N -1 3 274.320 1.275 10 70 CDIEHM Cc1ccc(NC(=O)CNC(=O)c2cccnc2)c([O-])c1 ZINC000160345317 292784489 /nfs/dbraw/zinc/78/44/89/292784489.db2.gz KBYZVQOGLIDLFJ-UHFFFAOYSA-N -1 3 285.303 1.464 10 70 CDIEHM CCC(CC)(CC)CNC(=O)C1CC2(C1)NC(=O)[N-]C2=O ZINC000160740444 521389317 /nfs/dbraw/zinc/38/93/17/521389317.db2.gz YKRMUBKMYBEVDY-UHFFFAOYSA-N -1 3 295.383 1.307 10 70 CDIEHM COC(=O)[C@@H]1C[C@H]1C(=O)Nc1nnc(-c2ccc(C)o2)[n-]1 ZINC000160298218 364330421 /nfs/dbraw/zinc/33/04/21/364330421.db2.gz DMLRMCODLMJZLG-HTQZYQBOSA-N -1 3 290.279 1.121 10 70 CDIEHM COC(=O)[C@@H]1C[C@H]1C(=O)Nc1nc(-c2ccc(C)o2)n[n-]1 ZINC000160298218 364330425 /nfs/dbraw/zinc/33/04/25/364330425.db2.gz DMLRMCODLMJZLG-HTQZYQBOSA-N -1 3 290.279 1.121 10 70 CDIEHM COC(=O)[C@@H]1C[C@H]1C(=O)Nc1n[n-]c(-c2ccc(C)o2)n1 ZINC000160298218 364330428 /nfs/dbraw/zinc/33/04/28/364330428.db2.gz DMLRMCODLMJZLG-HTQZYQBOSA-N -1 3 290.279 1.121 10 70 CDIEHM CC[C@H]([N-]S(=O)(=O)c1cnn(C)c1)c1nccs1 ZINC000159958920 361970610 /nfs/dbraw/zinc/97/06/10/361970610.db2.gz ZFUSRAXSDSJRPA-VIFPVBQESA-N -1 3 286.382 1.306 10 70 CDIEHM Cc1ccc([C@@H](C)C[N-]S(=O)(=O)c2c[nH]cn2)cc1 ZINC000159674219 363182832 /nfs/dbraw/zinc/18/28/32/363182832.db2.gz NBUKJTCACYEJKE-NSHDSACASA-N -1 3 279.365 1.800 10 70 CDIEHM CC1(C)Cc2ccc(C(=O)N3CC[C@@H](O)C3)c([O-])c2O1 ZINC000159518226 527775155 /nfs/dbraw/zinc/77/51/55/527775155.db2.gz CQKCTOQKRSUMNX-SNVBAGLBSA-N -1 3 277.320 1.313 10 70 CDIEHM CCc1cc(=O)[n-]c(CN2CCCSCC2)n1 ZINC000161476639 364500169 /nfs/dbraw/zinc/50/01/69/364500169.db2.gz WUNNEKFGQAAPGY-UHFFFAOYSA-N -1 3 253.371 1.684 10 70 CDIEHM C[C@H](NC(=O)c1c[n-]nn1)c1ccccc1-n1cccn1 ZINC000159709268 363213158 /nfs/dbraw/zinc/21/31/58/363213158.db2.gz YKYMRYOPAOOJIF-JTQLQIEISA-N -1 3 282.307 1.481 10 70 CDIEHM C[C@H](NC(=O)c1cnn[n-]1)c1ccccc1-n1cccn1 ZINC000159709268 363213160 /nfs/dbraw/zinc/21/31/60/363213160.db2.gz YKYMRYOPAOOJIF-JTQLQIEISA-N -1 3 282.307 1.481 10 70 CDIEHM C[C@H](NC(=O)c1cn[n-]n1)c1ccccc1-n1cccn1 ZINC000159709268 363213162 /nfs/dbraw/zinc/21/31/62/363213162.db2.gz YKYMRYOPAOOJIF-JTQLQIEISA-N -1 3 282.307 1.481 10 70 CDIEHM C[C@@H]1CC[C@@H](C(=O)NCc2ccc([O-])c(F)c2)O1 ZINC000159802241 292770186 /nfs/dbraw/zinc/77/01/86/292770186.db2.gz YSOAAGBJRXMPAB-PELKAZGASA-N -1 3 253.273 1.715 10 70 CDIEHM COc1cccc(C(=O)NCC2(CCO)CCC2)c1[O-] ZINC000160133646 237167543 /nfs/dbraw/zinc/16/75/43/237167543.db2.gz YCCSIINWOYWPOQ-UHFFFAOYSA-N -1 3 279.336 1.683 10 70 CDIEHM CC[C@H]([N-]S(=O)(=O)C[C@H]1CCOC1)c1nccs1 ZINC000159932775 361948822 /nfs/dbraw/zinc/94/88/22/361948822.db2.gz MQKBKCPZIYYQEI-UWVGGRQHSA-N -1 3 290.410 1.550 10 70 CDIEHM C[C@@H](NC(=O)c1c[n-]nn1)c1ccccc1-n1cccn1 ZINC000159709391 363213146 /nfs/dbraw/zinc/21/31/46/363213146.db2.gz YKYMRYOPAOOJIF-SNVBAGLBSA-N -1 3 282.307 1.481 10 70 CDIEHM C[C@@H](NC(=O)c1cnn[n-]1)c1ccccc1-n1cccn1 ZINC000159709391 363213147 /nfs/dbraw/zinc/21/31/47/363213147.db2.gz YKYMRYOPAOOJIF-SNVBAGLBSA-N -1 3 282.307 1.481 10 70 CDIEHM C[C@@H](NC(=O)c1cn[n-]n1)c1ccccc1-n1cccn1 ZINC000159709391 363213150 /nfs/dbraw/zinc/21/31/50/363213150.db2.gz YKYMRYOPAOOJIF-SNVBAGLBSA-N -1 3 282.307 1.481 10 70 CDIEHM CC[C@H](NC(=O)C[C@@H]1NC(=O)[N-]C1=O)c1ccc(C)cc1 ZINC000160193551 363735381 /nfs/dbraw/zinc/73/53/81/363735381.db2.gz VKFACFYRMVKASO-RYUDHWBXSA-N -1 3 289.335 1.160 10 70 CDIEHM CC[C@H]([N-]S(=O)(=O)C[C@@H]1CCOC1)c1nccs1 ZINC000159932526 288052760 /nfs/dbraw/zinc/05/27/60/288052760.db2.gz MQKBKCPZIYYQEI-ZJUUUORDSA-N -1 3 290.410 1.550 10 70 CDIEHM CCOCC(=O)Nc1ccc(-c2nc(C)cc(=O)[n-]2)cc1 ZINC000161208933 521665946 /nfs/dbraw/zinc/66/59/46/521665946.db2.gz WCKMTWPFFBSLPQ-UHFFFAOYSA-N -1 3 287.319 1.720 10 70 CDIEHM CC[C@H]([N-]S(=O)(=O)CCOC)c1nccs1 ZINC000159957854 361970598 /nfs/dbraw/zinc/97/05/98/361970598.db2.gz QLZLXGRWTVHVMN-QMMMGPOBSA-N -1 3 264.372 1.160 10 70 CDIEHM CC[C@H]1CCC[C@@H](NC(=O)C2CC3(C2)NC(=O)[N-]C3=O)C1 ZINC000159554804 361728418 /nfs/dbraw/zinc/72/84/18/361728418.db2.gz PZYKCKPMMRLKFD-BFVXHGPNSA-N -1 3 293.367 1.060 10 70 CDIEHM CC[C@@H]([N-]S(=O)(=O)c1cnn(C)c1)c1nccs1 ZINC000159959041 361970341 /nfs/dbraw/zinc/97/03/41/361970341.db2.gz ZFUSRAXSDSJRPA-SECBINFHSA-N -1 3 286.382 1.306 10 70 CDIEHM CCN(Cc1nc(C)ccc1[O-])[C@@H]1CCS(=O)(=O)C1 ZINC000160543220 362443068 /nfs/dbraw/zinc/44/30/68/362443068.db2.gz RGROOBFOERCMCS-LLVKDONJSA-N -1 3 284.381 1.105 10 70 CDIEHM CC[C@H](O)CCNC(=O)c1ccc2c(c1[O-])OC(C)(C)C2 ZINC000160881162 377122910 /nfs/dbraw/zinc/12/29/10/377122910.db2.gz YLGKNLUSZITVRZ-NSHDSACASA-N -1 3 293.363 1.997 10 70 CDIEHM CCn1nc(C)cc1C(=O)Nc1nnc(C(F)(F)F)[n-]1 ZINC000160858017 346644617 /nfs/dbraw/zinc/64/46/17/346644617.db2.gz BTUHKFSPKUKAER-UHFFFAOYSA-N -1 3 288.233 1.601 10 70 CDIEHM CCn1nc(C)cc1C(=O)Nc1nc(C(F)(F)F)n[n-]1 ZINC000160858017 346644618 /nfs/dbraw/zinc/64/46/18/346644618.db2.gz BTUHKFSPKUKAER-UHFFFAOYSA-N -1 3 288.233 1.601 10 70 CDIEHM CC(C)C1CCC(CNC(=O)C[C@@H]2NC(=O)[N-]C2=O)CC1 ZINC000160646544 364117833 /nfs/dbraw/zinc/11/78/33/364117833.db2.gz OMQRCMICFSDDKI-MCIGGMRASA-N -1 3 295.383 1.163 10 70 CDIEHM CC[C@@H]1CCC[C@H](NC(=O)C2CC3(C2)NC(=O)[N-]C3=O)C1 ZINC000159554387 361728639 /nfs/dbraw/zinc/72/86/39/361728639.db2.gz PZYKCKPMMRLKFD-VQEBWTGLSA-N -1 3 293.367 1.060 10 70 CDIEHM C[C@H](C[S@@](=O)c1ccc([O-])cc1)CS(C)(=O)=O ZINC000161064746 292799279 /nfs/dbraw/zinc/79/92/79/292799279.db2.gz VUOUGNRHJQIRDC-ABKXIKBNSA-N -1 3 276.379 1.181 10 70 CDIEHM CC[C@@H]([N-]S(=O)(=O)C[C@H]1CCOC1)c1nccs1 ZINC000159932885 361950268 /nfs/dbraw/zinc/95/02/68/361950268.db2.gz MQKBKCPZIYYQEI-VHSXEESVSA-N -1 3 290.410 1.550 10 70 CDIEHM COc1ccc2c(c1)[n-]cc(C(=O)NC[C@H](C)CO)c2=O ZINC000159595896 188433612 /nfs/dbraw/zinc/43/36/12/188433612.db2.gz RLXJVPTZZSCWIT-VIFPVBQESA-N -1 3 290.319 1.307 10 70 CDIEHM CC1(C)[C@@H]2OCCC[C@@H]2[C@]1(N)C(=O)[N-]OCC(F)(F)F ZINC000160750918 362487510 /nfs/dbraw/zinc/48/75/10/362487510.db2.gz RTOIDFOUAWJRRB-SXMVTHIZSA-N -1 3 296.289 1.129 10 70 CDIEHM C[C@@H](CCC1CCCCC1)NC(=O)C[C@@H]1NC(=O)[N-]C1=O ZINC000159668409 292765236 /nfs/dbraw/zinc/76/52/36/292765236.db2.gz DWUISGDFPJSHQS-JQWIXIFHSA-N -1 3 295.383 1.450 10 70 CDIEHM Cc1cnn(Cc2cc(C(=O)[N-]c3cc(C)on3)no2)c1 ZINC000160342824 363819128 /nfs/dbraw/zinc/81/91/28/363819128.db2.gz IBDKUDJYPJKTJJ-UHFFFAOYSA-N -1 3 287.279 1.777 10 70 CDIEHM CCOCCOCC(=O)Nc1nnc(-c2ccc(C)o2)[n-]1 ZINC000160354489 519990058 /nfs/dbraw/zinc/99/00/58/519990058.db2.gz PSBJDFWNTYLNOK-UHFFFAOYSA-N -1 3 294.311 1.365 10 70 CDIEHM CCOCCOCC(=O)Nc1nc(-c2ccc(C)o2)n[n-]1 ZINC000160354489 519990062 /nfs/dbraw/zinc/99/00/62/519990062.db2.gz PSBJDFWNTYLNOK-UHFFFAOYSA-N -1 3 294.311 1.365 10 70 CDIEHM CCOCCOCC(=O)Nc1n[n-]c(-c2ccc(C)o2)n1 ZINC000160354489 519990067 /nfs/dbraw/zinc/99/00/67/519990067.db2.gz PSBJDFWNTYLNOK-UHFFFAOYSA-N -1 3 294.311 1.365 10 70 CDIEHM CC(C)CC[C@H](NC(=O)C[C@@H]1NC(=O)[N-]C1=O)C(C)(C)C ZINC000159977882 292775048 /nfs/dbraw/zinc/77/50/48/292775048.db2.gz JTSOHDDJRJRBIR-QWRGUYRKSA-N -1 3 297.399 1.552 10 70 CDIEHM CCCn1c(=O)[n-]nc1SCCn1ccnc1 ZINC000159629474 363076722 /nfs/dbraw/zinc/07/67/22/363076722.db2.gz DBAYQBCEURWUBO-UHFFFAOYSA-N -1 3 253.331 1.383 10 70 CDIEHM CCc1cc(=O)[n-]c(CN(C)CC(=O)NC(C)(C)C)n1 ZINC000160578269 292790736 /nfs/dbraw/zinc/79/07/36/292790736.db2.gz DAGDKHMAPBVRAX-UHFFFAOYSA-N -1 3 280.372 1.091 10 70 CDIEHM Cc1ccc(-c2nnc(NC(=O)[C@H]3CC[C@@H](C)O3)[n-]2)o1 ZINC000160227666 362071034 /nfs/dbraw/zinc/07/10/34/362071034.db2.gz MUUKRIJPGDCLJJ-PSASIEDQSA-N -1 3 276.296 1.879 10 70 CDIEHM Cc1ccc(-c2n[n-]c(NC(=O)[C@H]3CC[C@@H](C)O3)n2)o1 ZINC000160227666 362071037 /nfs/dbraw/zinc/07/10/37/362071037.db2.gz MUUKRIJPGDCLJJ-PSASIEDQSA-N -1 3 276.296 1.879 10 70 CDIEHM Cc1ccc(-c2nc(NC(=O)[C@H]3CC[C@@H](C)O3)n[n-]2)o1 ZINC000160227666 362071042 /nfs/dbraw/zinc/07/10/42/362071042.db2.gz MUUKRIJPGDCLJJ-PSASIEDQSA-N -1 3 276.296 1.879 10 70 CDIEHM C[C@@H](NC(=O)c1cc(=O)c2ccccc2[n-]1)[C@H](C)CO ZINC000160414412 362422796 /nfs/dbraw/zinc/42/27/96/362422796.db2.gz WTEIUUWPZAKNQW-NXEZZACHSA-N -1 3 274.320 1.275 10 70 CDIEHM Cc1cccc([C@H](C)NC(=O)C[C@@H]2NC(=O)[N-]C2=O)c1C ZINC000160093319 364305622 /nfs/dbraw/zinc/30/56/22/364305622.db2.gz QTVAGDLHHMYZLO-JQWIXIFHSA-N -1 3 289.335 1.079 10 70 CDIEHM CC[C@H](CCO)NC(=O)c1cc(=O)c2ccccc2[n-]1 ZINC000160092431 362394256 /nfs/dbraw/zinc/39/42/56/362394256.db2.gz MOJMHDXTYFQSQC-SNVBAGLBSA-N -1 3 274.320 1.419 10 70 CDIEHM CC[C@@H](CCO)NC(=O)c1cc(=O)c2ccccc2[n-]1 ZINC000160092296 362394343 /nfs/dbraw/zinc/39/43/43/362394343.db2.gz MOJMHDXTYFQSQC-JTQLQIEISA-N -1 3 274.320 1.419 10 70 CDIEHM Cc1cc(=O)[n-]c(-c2ccc(NC(=O)[C@@H]3CCOC3)cc2)n1 ZINC000161141405 526117633 /nfs/dbraw/zinc/11/76/33/526117633.db2.gz CHDISDFTIIHLSB-GFCCVEGCSA-N -1 3 299.330 1.720 10 70 CDIEHM CC1(C)[C@@H]2OCCC[C@H]2[C@]1(N)C(=O)[N-]OCC(F)(F)F ZINC000160751108 281462039 /nfs/dbraw/zinc/46/20/39/281462039.db2.gz RTOIDFOUAWJRRB-RWYTXXIDSA-N -1 3 296.289 1.129 10 70 CDIEHM Cc1nc(C)c(CCC(=O)NCCC2=CCCC2)c(=O)[n-]1 ZINC000160222586 292780577 /nfs/dbraw/zinc/78/05/77/292780577.db2.gz NEVCNCGCIGRWEB-UHFFFAOYSA-N -1 3 289.379 1.936 10 70 CDIEHM C[C@H](CO)[C@H](C)NC(=O)c1cc(=O)c2ccccc2[n-]1 ZINC000160414655 362422252 /nfs/dbraw/zinc/42/22/52/362422252.db2.gz WTEIUUWPZAKNQW-ZJUUUORDSA-N -1 3 274.320 1.275 10 70 CDIEHM Cc1cnn(CCNC(=O)NCc2ccc([O-])c(F)c2)c1 ZINC000160290269 390978465 /nfs/dbraw/zinc/97/84/65/390978465.db2.gz XNTCTIYIVZTDBD-UHFFFAOYSA-N -1 3 292.314 1.536 10 70 CDIEHM Cc1cc(=O)[n-]c(-c2ccc(NC(=O)[C@H]3CCOC3)cc2)n1 ZINC000161141523 526116519 /nfs/dbraw/zinc/11/65/19/526116519.db2.gz CHDISDFTIIHLSB-LBPRGKRZSA-N -1 3 299.330 1.720 10 70 CDIEHM CC[C@@H](O)CCNC(=O)c1ccc2c(c1[O-])OC(C)(C)C2 ZINC000160881271 377122761 /nfs/dbraw/zinc/12/27/61/377122761.db2.gz YLGKNLUSZITVRZ-LLVKDONJSA-N -1 3 293.363 1.997 10 70 CDIEHM CC(C)CC(C)(C)CNC(=O)C1CC2(C1)NC(=O)[N-]C2=O ZINC000160135777 362036929 /nfs/dbraw/zinc/03/69/29/362036929.db2.gz SCJCZQUYDYKNNV-UHFFFAOYSA-N -1 3 295.383 1.163 10 70 CDIEHM COC(=O)[C@H]1C[C@@H]1C(=O)Nc1nnc(-c2ccc(C)o2)[n-]1 ZINC000160298080 364330465 /nfs/dbraw/zinc/33/04/65/364330465.db2.gz DMLRMCODLMJZLG-YUMQZZPRSA-N -1 3 290.279 1.121 10 70 CDIEHM COC(=O)[C@H]1C[C@@H]1C(=O)Nc1nc(-c2ccc(C)o2)n[n-]1 ZINC000160298080 364330466 /nfs/dbraw/zinc/33/04/66/364330466.db2.gz DMLRMCODLMJZLG-YUMQZZPRSA-N -1 3 290.279 1.121 10 70 CDIEHM COC(=O)[C@H]1C[C@@H]1C(=O)Nc1n[n-]c(-c2ccc(C)o2)n1 ZINC000160298080 364330468 /nfs/dbraw/zinc/33/04/68/364330468.db2.gz DMLRMCODLMJZLG-YUMQZZPRSA-N -1 3 290.279 1.121 10 70 CDIEHM CC[C@@H](NC(=O)C[C@@H]1NC(=O)[N-]C1=O)c1ccc(C)cc1 ZINC000160193698 363735467 /nfs/dbraw/zinc/73/54/67/363735467.db2.gz VKFACFYRMVKASO-NEPJUHHUSA-N -1 3 289.335 1.160 10 70 CDIEHM CCCn1c(=O)[n-]nc1S(=O)(=O)Cc1cccc(C)c1 ZINC000160925085 521633541 /nfs/dbraw/zinc/63/35/41/521633541.db2.gz HNCZRIFQBACBDS-UHFFFAOYSA-N -1 3 295.364 1.676 10 70 CDIEHM Cc1cc(S(=O)(=O)[N-]CC(C)(C)O)c(Cl)cc1F ZINC000160992067 362443147 /nfs/dbraw/zinc/44/31/47/362443147.db2.gz OSQWSWIEQRDEGW-UHFFFAOYSA-N -1 3 295.763 1.837 10 70 CDIEHM C[C@H]1CC[C@@H](C(=O)NCc2ccc([O-])c(F)c2)O1 ZINC000159802345 363328084 /nfs/dbraw/zinc/32/80/84/363328084.db2.gz YSOAAGBJRXMPAB-UFBFGSQYSA-N -1 3 253.273 1.715 10 70 CDIEHM CCCn1c(=O)[n-]nc1S(=O)(=O)Cc1ccccc1F ZINC000160922656 521633261 /nfs/dbraw/zinc/63/32/61/521633261.db2.gz QKMFNULYKAQGQH-UHFFFAOYSA-N -1 3 299.327 1.507 10 70 CDIEHM CCCC(=O)NCC(=O)Nc1nnc(-c2ccc(C)o2)[n-]1 ZINC000160375556 358602297 /nfs/dbraw/zinc/60/22/97/358602297.db2.gz UOPSKFZLMGPAJR-UHFFFAOYSA-N -1 3 291.311 1.228 10 70 CDIEHM CCCC(=O)NCC(=O)Nc1nc(-c2ccc(C)o2)n[n-]1 ZINC000160375556 358602302 /nfs/dbraw/zinc/60/23/02/358602302.db2.gz UOPSKFZLMGPAJR-UHFFFAOYSA-N -1 3 291.311 1.228 10 70 CDIEHM CCCC(=O)NCC(=O)Nc1n[n-]c(-c2ccc(C)o2)n1 ZINC000160375556 358602307 /nfs/dbraw/zinc/60/23/07/358602307.db2.gz UOPSKFZLMGPAJR-UHFFFAOYSA-N -1 3 291.311 1.228 10 70 CDIEHM CCc1cc(=O)[n-]c(CN(C)Cc2cnn(C)c2)n1 ZINC000160559778 364374665 /nfs/dbraw/zinc/37/46/65/364374665.db2.gz HAELVQCFNZYHTH-UHFFFAOYSA-N -1 3 261.329 1.110 10 70 CDIEHM C[C@@H]1CC[C@H](C(=O)NCc2ccc([O-])c(F)c2)O1 ZINC000159801972 361863627 /nfs/dbraw/zinc/86/36/27/361863627.db2.gz YSOAAGBJRXMPAB-PRHODGIISA-N -1 3 253.273 1.715 10 70 CDIEHM Cc1ccc([O-])c(CN2CCC(CC(N)=O)CC2)n1 ZINC000159744082 364260599 /nfs/dbraw/zinc/26/05/99/364260599.db2.gz GSFJFNIHXXEXJC-UHFFFAOYSA-N -1 3 263.341 1.183 10 70 CDIEHM CC[C@@H]1CCC[C@@H](NC(=O)C2CC3(C2)NC(=O)[N-]C3=O)C1 ZINC000159554648 361729327 /nfs/dbraw/zinc/72/93/27/361729327.db2.gz PZYKCKPMMRLKFD-GPZIFOQPSA-N -1 3 293.367 1.060 10 70 CDIEHM