smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)C[C@@H]2C(=O)NO)cc1 ZINC000000580503 562918177 /nfs/dbraw/zinc/91/81/77/562918177.db2.gz PQRKDBIFJONDMB-OAHLLOKOSA-N 0 0 428.467 -0.672 1 30 IBEFRN COC(=O)CN1c2nc(C#N)c(C#N)nc2N(CC(=O)OC)c2nc(C#N)c(C#N)nc21 ZINC000001862897 536473523 /nfs/dbraw/zinc/47/35/23/536473523.db2.gz DYAYGEFBXOWEKB-UHFFFAOYSA-N 0 0 430.344 -0.311 1 30 IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@H](O)c2ccccc2)nc3N)[C@H](O)[C@@H]1O ZINC000003929277 562939416 /nfs/dbraw/zinc/93/94/16/562939416.db2.gz WOAZCBPWCCREDO-OGPXJPENSA-N 0 0 438.444 -0.751 1 30 IBEFRN CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C([n+]3ccccc3)CC[C@H]12)c1csc(N)n1 ZINC000003934009 562939449 /nfs/dbraw/zinc/93/94/49/562939449.db2.gz GNQMMXVEMVIRAQ-RDSKLVBISA-O 0 0 443.465 -0.194 1 30 IBEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)C[C@H]2C(=O)NO)cc1 ZINC000003939289 562939610 /nfs/dbraw/zinc/93/96/10/562939610.db2.gz PQRKDBIFJONDMB-HNNXBMFYSA-N 0 0 428.467 -0.672 1 30 IBEFRN CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)CC(=O)C(=O)[C@]3(C)[C@H]3[C@@]4(O)OC[C@]32[C@@H]1[C@@H](C)[C@H]4O ZINC000008214578 562949164 /nfs/dbraw/zinc/94/91/64/562949164.db2.gz OFHVBIQKCNMHKC-FJSLBGAUSA-N 0 0 436.457 -0.292 1 30 IBEFRN C[NH+](C)[C@@H]1C([O-])=C(C(N)=O)C(=O)[C@@]2(O)C(=O)C3=C(C[C@@H]12)[C@](C)(O)c1cccc(O)c1C3=O ZINC000008218311 560207273 /nfs/dbraw/zinc/20/72/73/560207273.db2.gz DUAVZCXHIINBQU-ILGMQVKHSA-N 0 0 442.424 -0.777 1 30 in-vitro IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@@](C)(O)CC(C)C)nc3N)[C@H](O)[C@@H]1O ZINC000012405621 562981981 /nfs/dbraw/zinc/98/19/81/562981981.db2.gz XWQXYHJADCSDSL-YRYMLKIGSA-N 0 0 432.481 -0.688 1 30 IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@](C)(O)CC(C)C)nc3N)[C@H](O)[C@@H]1O ZINC000012405622 562981963 /nfs/dbraw/zinc/98/19/63/562981963.db2.gz XWQXYHJADCSDSL-AKFUFZDJSA-N 0 0 432.481 -0.688 1 30 IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@@H](O)c2ccccc2)nc3N)[C@H](O)[C@@H]1O ZINC000012405624 562981980 /nfs/dbraw/zinc/98/19/80/562981980.db2.gz WOAZCBPWCCREDO-UQDAOCEXSA-N 0 0 438.444 -0.751 1 30 IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#Cc2ccc(OC)cc2)nc3N)[C@H](O)[C@@H]1O ZINC000012405823 562982038 /nfs/dbraw/zinc/98/20/38/562982038.db2.gz SJHKIDBYNDGBMX-GRXQJBFDSA-N 0 0 438.444 -0.428 1 30 IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#Cc2ccc(F)cc2)nc3N)[C@H](O)[C@@H]1O ZINC000012405827 562982024 /nfs/dbraw/zinc/98/20/24/562982024.db2.gz IVQJCRPENRVNSX-KSVNGYGVSA-N 0 0 426.408 -0.297 1 30 IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#Cc2ccccc2C=O)nc3N)[C@H](O)[C@@H]1O ZINC000012405830 562982030 /nfs/dbraw/zinc/98/20/30/562982030.db2.gz YVVWPOITEWGFTD-GRXQJBFDSA-N 0 0 436.428 -0.624 1 30 IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#Cc2cccc(C=O)c2)nc3N)[C@H](O)[C@@H]1O ZINC000012405831 562982004 /nfs/dbraw/zinc/98/20/04/562982004.db2.gz GMMGSHSFRWTDFC-GRXQJBFDSA-N 0 0 436.428 -0.624 1 30 IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#Cc2ccc(C=O)cc2)nc3N)[C@H](O)[C@@H]1O ZINC000012405832 562982011 /nfs/dbraw/zinc/98/20/11/562982011.db2.gz WQBPYZUGYLYXQP-GRXQJBFDSA-N 0 0 436.428 -0.624 1 30 IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CCN2CCCCC2)nc3N)[C@H](O)[C@@H]1O ZINC000012405847 562981997 /nfs/dbraw/zinc/98/19/97/562981997.db2.gz PBRBHMCLZQGNFS-KSVNGYGVSA-N 0 0 429.481 -0.999 1 30 IBEFRN O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1 ZINC000013537269 562992463 /nfs/dbraw/zinc/99/24/63/562992463.db2.gz LQZDEWIIFWHTLX-BSDSXHPESA-N 0 0 438.458 -0.773 1 30 IBEFRN O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(OC2CCCCC2)cc1 ZINC000013537272 562992471 /nfs/dbraw/zinc/99/24/71/562992471.db2.gz KFASYAQTQCGPKV-YLFCFFPRSA-N 0 0 430.479 -0.641 1 30 IBEFRN C[C@@H]1NC(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O ZINC000013559567 562993968 /nfs/dbraw/zinc/99/39/68/562993968.db2.gz WJKBTCSWQYZOOK-JGFGOLAASA-N 0 0 436.509 -0.596 1 30 IBEFRN O=C(NO)[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1 ZINC000013560274 562994164 /nfs/dbraw/zinc/99/41/64/562994164.db2.gz LQZDEWIIFWHTLX-BRSBDYLESA-N 0 0 438.458 -0.773 1 30 IBEFRN CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)c1ccccc1)C(N)=O ZINC000013586826 562995548 /nfs/dbraw/zinc/99/55/48/562995548.db2.gz OCPXWCFNAJMSCD-GJZGRUSLSA-N 0 0 435.485 -0.323 1 30 IBEFRN CC(C)C[C@H](NC(=O)[C@H](CCCNC(N)=N[N+](=O)[O-])NC(=O)C1CCCCC1)C(N)=O ZINC000013586828 562995590 /nfs/dbraw/zinc/99/55/90/562995590.db2.gz MTNIGAHGXMEFJF-GJZGRUSLSA-N 0 0 441.533 -0.056 1 30 IBEFRN CNC(=O)N1CCN(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)[C@@H](C(=O)NO)C1 ZINC000013587232 562995516 /nfs/dbraw/zinc/99/55/16/562995516.db2.gz RKNRMLHDLSOXBO-MRXNPFEDSA-N 0 0 441.485 -0.009 1 30 IBEFRN CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCN(c2ncccn2)CC1)[C@H](O)C(=O)NO ZINC000013587678 562995811 /nfs/dbraw/zinc/99/58/11/562995811.db2.gz HQYSKRLFBNXBFH-IKGGRYGDSA-N 0 0 448.524 -0.211 1 30 IBEFRN C=CCNC(=S)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000013589097 562996178 /nfs/dbraw/zinc/99/61/78/562996178.db2.gz HOOBZKZMNQDNOQ-RSUGUSAISA-N 0 0 436.494 -0.277 1 30 IBEFRN CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CS)C(=O)N[C@H](C(=O)N[C@@H](CCO)C(=O)[O-])[C@@H](C)CC ZINC000013734912 563002242 /nfs/dbraw/zinc/00/22/42/563002242.db2.gz AHSAGNSMVBZTEY-LZXPERKUSA-N 0 0 448.586 -0.743 1 30 IBEFRN COc1cc2nc(N3CCN(C(=O)c4no[n+]([O-])c4C#N)CC3)nc(N)c2cc1OC ZINC000013744945 563003799 /nfs/dbraw/zinc/00/37/99/563003799.db2.gz ANVHOPIUGOZJMC-UHFFFAOYSA-N 0 0 426.393 -0.315 1 30 IBEFRN CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)[O-])=C[C@H](NC(N)=[NH2+])[C@H]1NC(C)=O ZINC000013778752 563006009 /nfs/dbraw/zinc/00/60/09/563006009.db2.gz NIDXIPGDCIYKEC-CGTJXYLNSA-N 0 0 431.493 -0.018 1 30 IBEFRN COc1ccc(S(=O)(=O)N2CCOCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)NO)cc1 ZINC000013801792 563007867 /nfs/dbraw/zinc/00/78/67/563007867.db2.gz ZHLANTZRDCBWFM-AWEZNQCLSA-N 0 0 436.508 -0.217 1 30 IBEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3snnc3C)C[C@@H]2C(=O)NO)cc1 ZINC000013804658 563008346 /nfs/dbraw/zinc/00/83/46/563008346.db2.gz JZJWCJQEWXNHBE-CYBMUJFWSA-N 0 0 441.491 -0.124 1 30 IBEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3snnc3C)C[C@H]2C(=O)NO)cc1 ZINC000013804660 563008308 /nfs/dbraw/zinc/00/83/08/563008308.db2.gz JZJWCJQEWXNHBE-ZDUSSCGKSA-N 0 0 441.491 -0.124 1 30 IBEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCN(C)CC3)C[C@@H]2C(=O)NO)cc1 ZINC000013804733 563008302 /nfs/dbraw/zinc/00/83/02/563008302.db2.gz VPTHOUBPDJAAER-MRXNPFEDSA-N 0 0 441.510 -0.757 1 30 IBEFRN COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCN(C)CC3)C[C@H]2C(=O)NO)cc1 ZINC000013804735 563008336 /nfs/dbraw/zinc/00/83/36/563008336.db2.gz VPTHOUBPDJAAER-INIZCTEOSA-N 0 0 441.510 -0.757 1 30 IBEFRN COc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)NO)cc1 ZINC000013835749 563012226 /nfs/dbraw/zinc/01/22/26/563012226.db2.gz HZELUBQHAZKZKC-SWLSCSKDSA-N 0 0 433.508 -0.937 1 30 IBEFRN CCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)NO)cc1 ZINC000013835758 563012243 /nfs/dbraw/zinc/01/22/43/563012243.db2.gz QXMQRADDQYZCBO-SMDDNHRTSA-N 0 0 426.451 -0.384 1 30 IBEFRN CC(C)(C)OC(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCNC(N)=[NH2+])[C@H]2C(=O)[O-])CC1 ZINC000013860493 563012565 /nfs/dbraw/zinc/01/25/65/563012565.db2.gz TZJAJXIWPGHOCJ-NEPJUHHUSA-N 0 0 426.474 -0.376 1 30 IBEFRN CCN(CC)C(=O)N1CCN(C(=O)N2C(=O)[C@H](CCCNC(N)=[NH2+])[C@H]2C(=O)[O-])CC1 ZINC000013860496 563012585 /nfs/dbraw/zinc/01/25/85/563012585.db2.gz ABNTXKAUVWBRSK-OLZOCXBDSA-N 0 0 425.490 -0.849 1 30 IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CNCc2ccccc2)nc3N)[C@H](O)[C@@H]1O ZINC000013861854 563012916 /nfs/dbraw/zinc/01/29/16/563012916.db2.gz HKNNVPKNIFQWDY-GRXQJBFDSA-N 0 0 437.460 -0.737 1 30 IBEFRN CC(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@H]3[C@@H](O)[C@H](O)[C@@]4(C)OC[C@@]23[C@@H]14 ZINC000014299697 560221132 /nfs/dbraw/zinc/22/11/32/560221132.db2.gz PLUUPKMBPOFNDA-JEFQDFFJSA-N 0 0 436.457 -0.497 1 30 in-vitro IBEFRN C=CCNC(=O)CN(CC(=O)OC)[C@@H]1CCCC[C@@H]1N(CC(=O)OC)CC(=O)OC ZINC000019366891 563022703 /nfs/dbraw/zinc/02/27/03/563022703.db2.gz AKVYEQBKXBJVAE-CVEARBPZSA-N 0 0 427.498 -0.277 1 30 IBEFRN C=CCNC(=O)CN(CC(=O)OC)[C@H]1CCCC[C@@H]1N(CC(=O)OC)CC(=O)OC ZINC000022034074 563025457 /nfs/dbraw/zinc/02/54/57/563025457.db2.gz AKVYEQBKXBJVAE-HOTGVXAUSA-N 0 0 427.498 -0.277 1 30 IBEFRN CC(C)(C)C(=O)OCOC(=O)[C@@H]1N2C(=O)[C@H](OS(C)(=O)=O)[C@H]2S(=O)(=O)C1(C)C ZINC000026167307 563029331 /nfs/dbraw/zinc/02/93/31/563029331.db2.gz TWBDJKCUUMEVBV-ATZCPNFKSA-N 0 0 441.480 -0.835 1 30 IBEFRN Cn1cc[n+](CC2=C(C(=O)[O-])N3C(=O)[C@@H](NC(=O)/C(=N\[O-])c4csc(N)[nH+]4)[C@H]3CC2)c1 ZINC000026495751 563032640 /nfs/dbraw/zinc/03/26/40/563032640.db2.gz LXOJDJLWIQHPPT-YPMHNXCESA-O 0 0 446.469 -0.942 1 30 IBEFRN CN(C)c1ncnc2c1ncn2CC#CCCOC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000026726954 563035869 /nfs/dbraw/zinc/03/58/69/563035869.db2.gz HHYZDRSJRFWKPU-ZDUSSCGKSA-N 0 0 445.484 -0.272 1 30 IBEFRN CN(C)c1ncnc2c1ncn2CC#CCCOC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-] ZINC000026728994 563035804 /nfs/dbraw/zinc/03/58/04/563035804.db2.gz HHYZDRSJRFWKPU-CYBMUJFWSA-N 0 0 445.484 -0.272 1 30 IBEFRN C=CCOc1c(O)cc(/C=C(/C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1OC ZINC000026737398 563036136 /nfs/dbraw/zinc/03/61/36/563036136.db2.gz GCQURJZJUIVGMX-OBABUWLASA-N 0 0 437.445 -0.309 1 30 IBEFRN C=CCOc1ccc(/C=C(/C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1NC(C)=O ZINC000026739204 563036208 /nfs/dbraw/zinc/03/62/08/563036208.db2.gz AGBZESTZAWJVIK-FRZNINSLSA-N 0 0 448.472 -0.064 1 30 IBEFRN C=CCOc1c(O)cc(/C=C(/C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1C#N ZINC000026739610 563036274 /nfs/dbraw/zinc/03/62/74/563036274.db2.gz VYOAQWQGANLKAQ-SQHADQOJSA-N 0 0 432.429 -0.445 1 30 IBEFRN C=CCOc1c(F)cc(/C=C(\C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)c(F)c1O ZINC000026749064 563036539 /nfs/dbraw/zinc/03/65/39/563036539.db2.gz HHPJXWDHFALHCL-XHYSUTJLSA-N 0 0 443.399 -0.039 1 30 IBEFRN NC(=[NH2+])NCCC[C@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000026821555 563036943 /nfs/dbraw/zinc/03/69/43/563036943.db2.gz NIMDCAKAZPDUEO-ZACQAIPSSA-N 0 0 446.508 -0.197 1 30 IBEFRN NC(=[NH2+])NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000026821560 563036949 /nfs/dbraw/zinc/03/69/49/563036949.db2.gz NIMDCAKAZPDUEO-BBWFWOEESA-N 0 0 446.508 -0.197 1 30 IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@@H](O)c2ccccc2)nc3N)[C@@H](O)[C@H]1O ZINC000026976142 581091519 /nfs/dbraw/zinc/09/15/19/581091519.db2.gz WOAZCBPWCCREDO-LTOLUGMUSA-N 0 0 438.444 -0.751 1 30 in-vitro IBEFRN CCNC(=O)[C@H]1O[C@H](n2cnc3c2nc(C#C[C@@H](O)c2ccccc2)nc3N)[C@@H](O)[C@H]1O ZINC000026976150 581091476 /nfs/dbraw/zinc/09/14/76/581091476.db2.gz WOAZCBPWCCREDO-MXKWNSRKSA-N 0 0 438.444 -0.751 1 30 in-vitro IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@H](O)c2ccccc2)nc3N)[C@@H](O)[C@H]1O ZINC000026976158 581091508 /nfs/dbraw/zinc/09/15/08/581091508.db2.gz WOAZCBPWCCREDO-MHLKFSCXSA-N 0 0 438.444 -0.751 1 30 in-vitro IBEFRN CCNC(=O)[C@H]1O[C@H](n2cnc3c2nc(C#C[C@H](O)c2ccccc2)nc3N)[C@@H](O)[C@H]1O ZINC000026976164 581091542 /nfs/dbraw/zinc/09/15/42/581091542.db2.gz WOAZCBPWCCREDO-JCHVWJMZSA-N 0 0 438.444 -0.751 1 30 in-vitro IBEFRN COC(=O)CS(=O)(=O)[C@@H]1CC(=O)O[C@@H](C)CCC[C@@H]2O[C@@H]2[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O ZINC000026987454 563038581 /nfs/dbraw/zinc/03/85/81/563038581.db2.gz XYODRWJTLUUCLC-YHPVUIEZSA-N 0 0 434.507 -0.036 1 30 IBEFRN COC(=O)CS(=O)(=O)[C@@H]1CC(=O)O[C@@H](C)CCC[C@H]2O[C@@H]2[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O ZINC000026987460 563038610 /nfs/dbraw/zinc/03/86/10/563038610.db2.gz XYODRWJTLUUCLC-KXYVCRANSA-N 0 0 434.507 -0.036 1 30 IBEFRN COC(=O)CS(=O)(=O)[C@@H]1CC(=O)O[C@@H](C)CCC[C@@H]2O[C@H]2[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O ZINC000026987472 563038613 /nfs/dbraw/zinc/03/86/13/563038613.db2.gz XYODRWJTLUUCLC-ZDWRPSSESA-N 0 0 434.507 -0.036 1 30 IBEFRN COC(=O)CS(=O)(=O)[C@@H]1CC(=O)O[C@@H](C)CCC[C@H]2O[C@H]2[C@@H]2C[C@H](O)C[C@H]2[C@@H]1O ZINC000026987479 563038627 /nfs/dbraw/zinc/03/86/27/563038627.db2.gz XYODRWJTLUUCLC-XEMUHXCXSA-N 0 0 434.507 -0.036 1 30 IBEFRN Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCC=C([O-])NC(N)=[NH2+] ZINC000027186852 563040264 /nfs/dbraw/zinc/04/02/64/563040264.db2.gz OXDRFONWQWAZND-UHFFFAOYSA-N 0 0 448.505 -0.595 1 30 IBEFRN NC(=[NH2+])NC([O-])=CCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)[NH2+]CC(=O)[O-] ZINC000027189102 563040339 /nfs/dbraw/zinc/04/03/39/563040339.db2.gz NCLVITMPBHXTDG-CABCVRRESA-N 0 0 438.529 -0.703 1 30 IBEFRN C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3C[NH2+][C@H](C(=O)N4CC/C(=N/O)C4)C3)[C@H](C)[C@H]12 ZINC000027517959 563042507 /nfs/dbraw/zinc/04/25/07/563042507.db2.gz MMFKVCHDDPWXIK-BXGKYQQXSA-N 0 0 438.506 -0.334 1 30 IBEFRN C[C@@H]1NC(=O)[C@H](CCCCCC(=O)[C@H]2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](C)NC1=O ZINC000027551344 563043420 /nfs/dbraw/zinc/04/34/20/563043420.db2.gz 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HOOBZKZMNQDNOQ-YRGUDCOPSA-N 0 0 436.494 -0.277 1 30 IBEFRN CSCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCC[C@H](NC(=O)[C@H]([NH3+])CS)C(=O)N21)C(=O)[O-] ZINC000027981514 563048552 /nfs/dbraw/zinc/04/85/52/563048552.db2.gz AGAOYTCAGBEJHE-NDKCEZKHSA-N 0 0 446.595 -0.406 1 30 IBEFRN CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)COC)CC[C@H]2C(=O)NO)cc1 ZINC000028121881 563051119 /nfs/dbraw/zinc/05/11/19/563051119.db2.gz VAMKUUUJVOOTKN-KRWDZBQOSA-N 0 0 439.490 -0.168 1 30 IBEFRN CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)COC)CC[C@@H]2C(=O)NO)cc1 ZINC000028121887 563051145 /nfs/dbraw/zinc/05/11/45/563051145.db2.gz VAMKUUUJVOOTKN-QGZVFWFLSA-N 0 0 439.490 -0.168 1 30 IBEFRN CC#CCOc1ccc(S(=O)(=O)N2CCCN(S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1 ZINC000028334487 563052693 /nfs/dbraw/zinc/05/26/93/563052693.db2.gz RXYVRCSDLULANF-MRXNPFEDSA-N 0 0 445.519 -0.381 1 30 IBEFRN CC#CCOc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C[C@@H]2C(=O)NO)cc1 ZINC000028526809 563056985 /nfs/dbraw/zinc/05/69/85/563056985.db2.gz VRUQYJXYEALKCT-OAHLLOKOSA-N 0 0 431.492 -0.771 1 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/nfs/dbraw/zinc/07/51/00/563075100.db2.gz TWWWCMBUIYZHRH-OAHLLOKOSA-N 0 0 426.462 -0.143 1 30 IBEFRN Cn1cnc(S(=O)(=O)N[C@H]2Cc3cc(C#N)cnc3N(Cc3cncn3C)C2=O)c1 ZINC000029128371 563075145 /nfs/dbraw/zinc/07/51/45/563075145.db2.gz TWWWCMBUIYZHRH-HNNXBMFYSA-N 0 0 426.462 -0.143 1 30 IBEFRN CC#CCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H]3OC(C)(C)O[C@@H]3[C@@H]2C(=O)NO)cc1 ZINC000029325398 563078017 /nfs/dbraw/zinc/07/80/17/563078017.db2.gz RFJSQAZBRWXDMS-QBPKDAKJSA-N 0 0 440.474 -0.152 1 30 IBEFRN CC#CCOc1ccc(S(=O)(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@H](O)[C@@H]2C(=O)NO)cc1 ZINC000029326010 563077985 /nfs/dbraw/zinc/07/79/85/563077985.db2.gz CFNLVCZTXBNJGL-QBPKDAKJSA-N 0 0 440.474 -0.152 1 30 IBEFRN C=CCN(C(C)=O)c1ccc(/C=C(\C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1O ZINC000029336127 563078253 /nfs/dbraw/zinc/07/82/53/563078253.db2.gz ZSWJTLHVJRLLBI-ZWAWJJHXSA-N 0 0 448.472 -0.343 1 30 IBEFRN CCNC(=O)[C@@H]1O[C@@H](n2cnc3c2nc(C#C[C@@H](O)c2ccccc2)nc3N)[C@@H](O)[C@@H]1O ZINC000029416658 581091574 /nfs/dbraw/zinc/09/15/74/581091574.db2.gz WOAZCBPWCCREDO-CBBYRDHQSA-N 0 0 438.444 -0.751 1 30 IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@@H](O)c2ccccc2)nc3N)[C@@H](O)[C@@H]1O ZINC000029416661 581091463 /nfs/dbraw/zinc/09/14/63/581091463.db2.gz WOAZCBPWCCREDO-KMVDODQRSA-N 0 0 438.444 -0.751 1 30 IBEFRN CCNC(=O)[C@@H]1O[C@H](n2cnc3c2nc(C#C[C@@H](O)c2ccccc2)nc3N)[C@@H](O)[C@@H]1O ZINC000029416664 581091555 /nfs/dbraw/zinc/09/15/55/581091555.db2.gz WOAZCBPWCCREDO-PMPMRQNWSA-N 0 0 438.444 -0.751 1 30 IBEFRN CCNC(=O)[C@H]1O[C@H](n2cnc3c2nc(C#C[C@@H](O)c2ccccc2)nc3N)[C@@H](O)[C@@H]1O ZINC000029416667 581093569 /nfs/dbraw/zinc/09/35/69/581093569.db2.gz WOAZCBPWCCREDO-QHWFYFSYSA-N 0 0 438.444 -0.751 1 30 IBEFRN C=CCOc1cc2c(cc1O)C=C(C(=O)N[C@H]1[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]1O)CCC2 ZINC000029464264 563080318 /nfs/dbraw/zinc/08/03/18/563080318.db2.gz UDSUEOPHLBSPKF-WCAYHLDQSA-N 0 0 433.457 -0.001 1 30 IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CC2(O)CCCC2)nc3NCC)[C@H](O)[C@@H]1O ZINC000034800732 563087272 /nfs/dbraw/zinc/08/72/72/563087272.db2.gz HPUBEZVMGBMZPM-KSVNGYGVSA-N 0 0 444.492 -0.330 1 30 IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#CCCCCO)nc3NCC)[C@H](O)[C@@H]1O ZINC000034800737 563087254 /nfs/dbraw/zinc/08/72/54/563087254.db2.gz MXKGVBYJIUTPDZ-KSVNGYGVSA-N 0 0 432.481 -0.473 1 30 IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2[nH]c(C#Cc2ccccc2)nc3=NOC)[C@H](O)[C@@H]1O ZINC000034800863 563087321 /nfs/dbraw/zinc/08/73/21/563087321.db2.gz BYBYINLXVNEFCP-GRXQJBFDSA-N 0 0 438.444 -0.045 1 30 IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2[nH]c(C#Cc2ccccn2)nc3=NOC)[C@H](O)[C@@H]1O ZINC000034800873 563087336 /nfs/dbraw/zinc/08/73/36/563087336.db2.gz PJCIYBMNOHBKGY-KSVNGYGVSA-N 0 0 439.432 -0.650 1 30 IBEFRN CON=c1nc(C#Cc2ccc(CC#N)cc2)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000034800877 563087369 /nfs/dbraw/zinc/08/73/69/563087369.db2.gz VVTWSQHPMAGHEJ-HAXDFEGKSA-N 0 0 436.428 -0.123 1 30 IBEFRN CON=c1nc(C#Cc2ccc(OC)cc2)[nH]c2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000034800888 563087326 /nfs/dbraw/zinc/08/73/26/563087326.db2.gz MZYNTNQYNANXII-AEVYOOLXSA-N 0 0 427.417 -0.181 1 30 in-vivo IBEFRN CNC(=O)[C@H]1O[C@@H](n2cnc3c2[nH]c(C#Cc2ccc(C)cc2)nc3=NOC)[C@H](O)[C@@H]1O ZINC000034800892 563087352 /nfs/dbraw/zinc/08/73/52/563087352.db2.gz RBUDYDKBCPJISI-GRXQJBFDSA-N 0 0 438.444 -0.127 1 30 IBEFRN CNC(=O)[C@H]1O[C@@H](n2cnc3c2[nH]c(C#Cc2ccc(F)cc2)nc3=NOC)[C@H](O)[C@@H]1O ZINC000034800902 563087351 /nfs/dbraw/zinc/08/73/51/563087351.db2.gz ONKUERGTTKQFGY-KSVNGYGVSA-N 0 0 442.407 -0.296 1 30 IBEFRN CCNC(=O)[C@@H]1O[C@@H](n2cnc3c2nc(C#C[C@H](O)c2ccccc2)nc3N)[C@@H](O)[C@H]1O ZINC000036272878 581093597 /nfs/dbraw/zinc/09/35/97/581093597.db2.gz WOAZCBPWCCREDO-WECDJDBLSA-N 0 0 438.444 -0.751 1 30 IBEFRN CCNC(=O)[C@H]1O[C@@H](n2cnc3c2nc(C#C[C@H](O)c2ccccc2)nc3N)[C@@H](O)[C@@H]1O ZINC000036272879 581093606 /nfs/dbraw/zinc/09/36/06/581093606.db2.gz WOAZCBPWCCREDO-XLYFHNJPSA-N 0 0 438.444 -0.751 1 30 IBEFRN CCNC(=O)[C@@H]1O[C@@H](n2cnc3c2nc(C#C[C@H](O)c2ccccc2)nc3N)[C@@H](O)[C@@H]1O ZINC000036272881 581093599 /nfs/dbraw/zinc/09/35/99/581093599.db2.gz WOAZCBPWCCREDO-FLGLUGIDSA-N 0 0 438.444 -0.751 1 30 IBEFRN CC[C@H](C)[C@H](NC[C@@H]([NH3+])CS)C(=O)N[C@H](C(=O)N[C@@H](CCO)C(=O)[O-])[C@@H](C)CC ZINC000036330473 563092858 /nfs/dbraw/zinc/09/28/58/563092858.db2.gz NJTSSBCQLOFUHQ-IATJYDTKSA-N 0 0 434.603 -0.270 1 30 IBEFRN CS(=O)(=O)c1ccc(CNC(=O)c2cc(N)c(C#N)c(NCCNC(N)=O)n2)cc1 ZINC000038151262 563096630 /nfs/dbraw/zinc/09/66/30/563096630.db2.gz FPISFPLXFOLSQN-UHFFFAOYSA-N 0 0 431.478 -0.051 1 30 IBEFRN CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(=O)NCC(=O)[O-] ZINC000040424186 563102876 /nfs/dbraw/zinc/10/28/76/563102876.db2.gz UYJKTIIZJWCFSX-QEWYBTABSA-N 0 0 438.550 -0.297 1 30 IBEFRN Nc1ncnc2c1ncn2[C@@H]1CO[C@H](COS(=O)(=O)[N-]C(=O)[C@@H]2CCC[NH2+]2)[C@@H](O)C1 ZINC000040430017 563103388 /nfs/dbraw/zinc/10/33/88/563103388.db2.gz 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