smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(S(=O)(=O)OCCN2C(=O)c3ccccc3C2=O)cc1[N+](=O)[O-] ZINC000035686057 230922703 /nfs/dbraw/zinc/92/27/03/230922703.db2.gz UNWUAKZFLVTRNN-UHFFFAOYSA-N 0 0 390.373 1.905 50 30 GDEARN O=C(CSc1nncs1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000023568331 530575561 /nfs/dbraw/zinc/57/55/61/530575561.db2.gz ROVAPQWDAZTUNK-UHFFFAOYSA-N 0 0 397.507 1.740 50 30 GDEARN COc1cccc(CN2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000102678910 530829086 /nfs/dbraw/zinc/82/90/86/530829086.db2.gz PSHZEEAAWAFAQP-UICBKRPASA-N 0 0 382.507 1.948 50 30 GDEARN COc1ccccc1CN1/C(=N\C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000102712185 530829553 /nfs/dbraw/zinc/82/95/53/530829553.db2.gz FBPONFRTEJXFRP-WHUMIJARSA-N 0 0 382.507 1.948 50 30 GDEARN CC1(C)O[C@H]2O[C@H]([C@@H](CC#N)OS(C)(=O)=O)[C@H](OCc3ccccc3)[C@H]2O1 ZINC000004371148 204041871 /nfs/dbraw/zinc/04/18/71/204041871.db2.gz CGHRELXATTYVDI-NQNKBUKLSA-N 0 0 397.449 1.707 50 30 GDEARN O=C1c2ccccc2C2=C1[C@H](c1ccc3c(c1)OCO3)c1c(=O)[nH]c(=O)[nH]c1N2 ZINC000004111102 204027323 /nfs/dbraw/zinc/02/73/23/204027323.db2.gz JPDCKSGOTOGAHQ-AWEZNQCLSA-N 0 0 387.351 1.957 50 30 GDEARN CCOC(=O)[C@H]1CCCN(CC(=O)Nc2cc(OC)c(OC)cc2C#N)C1 ZINC000004694225 204065045 /nfs/dbraw/zinc/06/50/45/204065045.db2.gz ILOZKOVGGIFDAM-ZDUSSCGKSA-N 0 0 375.425 1.789 50 30 GDEARN CCOC(=O)C1CCN(CC(=O)Nc2cc(OC)c(OC)cc2C#N)CC1 ZINC000004689201 204064209 /nfs/dbraw/zinc/06/42/09/204064209.db2.gz NCGRCGLVLIQWSK-UHFFFAOYSA-N 0 0 375.425 1.789 50 30 GDEARN COc1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000005202235 204118877 /nfs/dbraw/zinc/11/88/77/204118877.db2.gz NHXUVTMFYANHLK-QCKMOMRKSA-N 0 0 396.490 1.715 50 30 GDEARN C[C@H](OC(=O)[C@H](C)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1ccc(C#N)cc1 ZINC000005232627 204120786 /nfs/dbraw/zinc/12/07/86/204120786.db2.gz HRFUOGMTPCTIIV-MGBSGCIJSA-N 0 0 395.415 1.768 50 30 GDEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1)[C@@H]1CCCO1 ZINC000005322472 204125357 /nfs/dbraw/zinc/12/53/57/204125357.db2.gz SWRRXOYPTYMFNT-GUYVNSAISA-N 0 0 380.491 1.463 50 30 GDEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000005325363 204126123 /nfs/dbraw/zinc/12/61/23/204126123.db2.gz FBFFJGYAKZXUJR-UVNAGWBKSA-N 0 0 382.463 1.817 50 30 GDEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc2c(c1)OCO2 ZINC000005437532 204132611 /nfs/dbraw/zinc/13/26/11/204132611.db2.gz XGFCEPKZZSLLJW-ZRSWRHFJSA-N 0 0 396.490 1.668 50 30 GDEARN N#Cc1cc2n(n1)CCCN(C[C@@]1(O)CCCN(CCc3ccccc3)C1=O)C2 ZINC000067934595 205268090 /nfs/dbraw/zinc/26/80/90/205268090.db2.gz GFNISWXBMWQCMY-QFIPXVFZSA-N 0 0 393.491 1.557 50 30 GDEARN COC(=O)c1ccc(S(=O)(=O)NCC#CCOc2ccccc2OC)cc1 ZINC000090610440 205275661 /nfs/dbraw/zinc/27/56/61/205275661.db2.gz MIXAZNQJJMHBBG-UHFFFAOYSA-N 0 0 389.429 1.843 50 30 GDEARN C=CCN1N=C(c2ccc(Cl)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000005148108 205761753 /nfs/dbraw/zinc/76/17/53/205761753.db2.gz KLANPBVFXWRQIV-UHFFFAOYSA-N 0 0 384.827 1.497 50 30 GDEARN Cc1cc(C)n2nc(C(=O)N3CCC[C@@H](Oc4nccnc4C#N)C3)nc2n1 ZINC000225487530 206050818 /nfs/dbraw/zinc/05/08/18/206050818.db2.gz OYNFZCDGCJJOST-CYBMUJFWSA-N 0 0 378.396 1.086 50 30 GDEARN CCc1nnc2nc(N3CCN(C(=O)c4ccc(C#N)cc4)CC3)cc(C)n12 ZINC000065311849 136163257 /nfs/dbraw/zinc/16/32/57/136163257.db2.gz YUKNTUWKRGWBNK-UHFFFAOYSA-N 0 0 375.436 1.829 50 30 GDEARN Cc1nc(C)c(CC(=O)N2CC(=O)N(c3ccc(C#N)cc3)C[C@H]2C)c(=O)[nH]1 ZINC000091651298 136176859 /nfs/dbraw/zinc/17/68/59/136176859.db2.gz JPSPCXIHLNPELH-GFCCVEGCSA-N 0 0 379.420 1.065 50 30 GDEARN N#Cc1ccc(N2CCN(C(=O)[C@H](c3cccnc3)N3CCOCC3)CC2)cc1 ZINC000097527957 136188351 /nfs/dbraw/zinc/18/83/51/136188351.db2.gz WSUYITRBKICAAQ-NRFANRHFSA-N 0 0 391.475 1.675 50 30 GDEARN C#Cc1cccc(NC(=O)CNC(=O)c2cnn(-c3ccc(=O)[nH]n3)c2C)c1 ZINC000058218437 518363041 /nfs/dbraw/zinc/36/30/41/518363041.db2.gz VZAPUSRSFQASLR-UHFFFAOYSA-N 0 0 376.376 1.026 50 30 GDEARN C=CCN(C(=O)c1cn(Cc2ccc(F)cc2)nn1)[C@H]1CCS(=O)(=O)C1 ZINC000011816854 518740352 /nfs/dbraw/zinc/74/03/52/518740352.db2.gz FKIXIVRTNVYPOQ-HNNXBMFYSA-N 0 0 378.429 1.281 50 30 GDEARN C=CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc3c(c2)OCCO3)cc1 ZINC000017860952 518955485 /nfs/dbraw/zinc/95/54/85/518955485.db2.gz GUDCRLJLFYWEBG-UHFFFAOYSA-N 0 0 388.445 1.852 50 30 GDEARN C=CCn1c(S[C@H](C)C(=O)NC(C)(C)C)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000021999929 519255281 /nfs/dbraw/zinc/25/52/81/519255281.db2.gz LZZIPSHSTZLJCR-VXGBXAGGSA-N 0 0 386.543 1.762 50 30 GDEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1 ZINC000005906029 519828988 /nfs/dbraw/zinc/82/89/88/519828988.db2.gz QKMAXZCLQFEBHE-BBVFFXRHSA-N 0 0 393.465 1.174 50 30 GDEARN CCN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)CC1(C#N)CC1 ZINC000095469261 520363589 /nfs/dbraw/zinc/36/35/89/520363589.db2.gz XDALMOAOLJSZDL-UHFFFAOYSA-N 0 0 379.438 1.352 50 30 GDEARN CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1cc(OC)c3c(c1)OCCO3)N2 ZINC000105628220 521635819 /nfs/dbraw/zinc/63/58/19/521635819.db2.gz CFVWNSKAZXUPGT-XYOKQWHBSA-N 0 0 399.403 1.386 50 30 GDEARN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000101300159 522712990 /nfs/dbraw/zinc/71/29/90/522712990.db2.gz JJZADZFAYVHOKE-FZJVYVCZSA-N 0 0 383.495 1.000 50 30 GDEARN COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(C)C)cc1 ZINC000101300155 522714721 /nfs/dbraw/zinc/71/47/21/522714721.db2.gz JJZADZFAYVHOKE-QLXQBBHQSA-N 0 0 383.495 1.000 50 30 GDEARN COc1ccc(C2CC(=O)C(=CNCCN3CCN(C(C)=O)CC3)C(=O)C2)cc1 ZINC000100424260 523882339 /nfs/dbraw/zinc/88/23/39/523882339.db2.gz BXQVAIRKQNMBDB-UHFFFAOYSA-N 0 0 399.491 1.348 50 30 GDEARN COc1ccccc1-c1nc(NC(=O)[C@@H]2CCCN(S(C)(=O)=O)C2)n[nH]1 ZINC000058218622 524277110 /nfs/dbraw/zinc/27/71/10/524277110.db2.gz QXGPIDHMXJNOBK-LLVKDONJSA-N 0 0 379.442 1.740 50 30 GDEARN CSCC[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O ZINC000070706033 525551155 /nfs/dbraw/zinc/55/11/55/525551155.db2.gz HWPGHRPTDZRQMZ-CYBMUJFWSA-N 0 0 380.422 1.642 50 30 biogenic GDEARN NC(=O)COc1ccc([C@H]2CC(=O)OC3=C2C(=O)c2ccccc2C3=O)cc1 ZINC000101632320 526894026 /nfs/dbraw/zinc/89/40/26/526894026.db2.gz JGZMMNAAXIJYJW-OAHLLOKOSA-N 0 0 377.352 1.915 50 30 GDEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(O)c1 ZINC000102558765 526952182 /nfs/dbraw/zinc/95/21/82/526952182.db2.gz OCZMGLCXHPVKTE-UYTDBDHRSA-N 0 0 389.429 1.884 50 30 GDEARN NC(=O)c1ccc(NC(=O)CON=C(N)c2ccc(N3CCCCC3)nc2)cc1 ZINC000058159925 527060747 /nfs/dbraw/zinc/06/07/47/527060747.db2.gz HUFGMKWSPJFLPN-UHFFFAOYSA-N 0 0 396.451 1.446 50 30 GDEARN O=C(C=Cc1ccco1)C[C@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21 ZINC000019991113 527639281 /nfs/dbraw/zinc/63/92/81/527639281.db2.gz ODTQNXDIQLBYIL-QQUYBBDPSA-N 0 0 382.416 1.776 50 30 GDEARN Cn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc([N+](=O)[O-])o1 ZINC000000985143 570233278 /nfs/dbraw/zinc/23/32/78/570233278.db2.gz YYVHYRUYHFOYGL-LBPRGKRZSA-N 0 0 392.327 1.740 50 30 GDEARN C=CCNC(=O)NC(=O)CSc1nnc(N2CCCC2)n1Cc1ccco1 ZINC000014093463 570243157 /nfs/dbraw/zinc/24/31/57/570243157.db2.gz DQNWABQXCPDBIM-UHFFFAOYSA-N 0 0 390.469 1.624 50 30 GDEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)c2ccccc2F)c1 ZINC000016557511 570249787 /nfs/dbraw/zinc/24/97/87/570249787.db2.gz BQICUFJFJMRZJR-UHFFFAOYSA-N 0 0 375.377 1.777 50 30 GDEARN Cc1cc(C)nc(NC(=N)N2CCN(C(=O)[C@H]3COc4ccccc4O3)CC2)n1 ZINC000020353366 570252502 /nfs/dbraw/zinc/25/25/02/570252502.db2.gz QPSWRCUGHNVPRY-QGZVFWFLSA-N 0 0 396.451 1.024 50 30 GDEARN CCn1c(NN=Cc2c(F)cccc2Cl)nc2c1c(=O)n(C)c(=O)n2C ZINC000254844682 570277270 /nfs/dbraw/zinc/27/72/70/570277270.db2.gz NUHWMXXFTCNOSQ-UHFFFAOYSA-N 0 0 378.795 1.692 50 30 GDEARN C=CCn1c2ccc(S(=O)(=O)N3CCN(C(=O)OCC)CC3)cc2oc1=O ZINC000011689672 570327645 /nfs/dbraw/zinc/32/76/45/570327645.db2.gz YCTOSWIBPZAWJZ-UHFFFAOYSA-N 0 0 395.437 1.243 50 30 GDEARN Cc1ccc(S(=O)(=O)N=C2N[C@H](CO)[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 ZINC000003120863 570329334 /nfs/dbraw/zinc/32/93/34/570329334.db2.gz FMTRTSVAICLGPT-HZPDHXFCSA-N 0 0 391.405 1.670 50 30 GDEARN Cc1cc(C)n2nc(C(=O)N3CCC[C@H](Oc4cc(C#N)ccn4)C3)nc2n1 ZINC000575613782 570339559 /nfs/dbraw/zinc/33/95/59/570339559.db2.gz UDYLEPFYHZSFKN-HNNXBMFYSA-N 0 0 377.408 1.691 50 30 GDEARN C=CCNC(=O)[C@H]1CCCN(c2cccc3c2C(=O)N(C[C@H]2CCCO2)C3=O)C1 ZINC000248018711 570441355 /nfs/dbraw/zinc/44/13/55/570441355.db2.gz UDCBWUHZOFRODD-JKSUJKDBSA-N 0 0 397.475 1.980 50 30 GDEARN C#CCN(CC)CC(=O)Nc1sc2c(c1C(=O)NCCOC)CCCC2 ZINC000072308245 570527576 /nfs/dbraw/zinc/52/75/76/570527576.db2.gz SWUNBHAGCDPQLR-UHFFFAOYSA-N 0 0 377.510 1.897 50 30 GDEARN COc1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009088193 570548404 /nfs/dbraw/zinc/54/84/04/570548404.db2.gz YKMCXNCFICSMOM-KRWDZBQOSA-N 0 0 387.388 1.875 50 30 GDEARN N#Cc1c2n(c(=O)n(C[C@H](O)COCc3ccc(Cl)cc3)c1=O)CCC2 ZINC000022835313 570555522 /nfs/dbraw/zinc/55/55/22/570555522.db2.gz CISYHDIYBLGATD-AWEZNQCLSA-N 0 0 375.812 1.059 50 30 GDEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1ccc(O)c(OCC)c1 ZINC000004387645 570732036 /nfs/dbraw/zinc/73/20/36/570732036.db2.gz IWCWIRJMANNBDY-OAHLLOKOSA-N 0 0 399.403 1.728 50 30 GDEARN C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)C(O)O ZINC000257355355 570785520 /nfs/dbraw/zinc/78/55/20/570785520.db2.gz AIPUDODNHSFRNT-PHALZCCXSA-N 0 0 378.465 1.100 50 30 GDEARN COc1cccc(C(=O)NN2CC(=O)C(c3nc4ccccc4n3C)=C2N)c1 ZINC000012562519 570866660 /nfs/dbraw/zinc/86/66/60/570866660.db2.gz HSRBWDLELPRFDK-UHFFFAOYSA-N 0 0 377.404 1.439 50 30 GDEARN CC(C)NS(=O)(=O)c1cc(C#N)ccc1N1CCOC2(CCOCC2)C1 ZINC000170610858 570867432 /nfs/dbraw/zinc/86/74/32/570867432.db2.gz YZRWCDHHQBKDAO-UHFFFAOYSA-N 0 0 379.482 1.631 50 30 GDEARN C=CCN1CCN(CC2=NC(=O)N[C@@H](c3ccc(C)cc3)C2C(=O)OC)CC1 ZINC000051318432 570910576 /nfs/dbraw/zinc/91/05/76/570910576.db2.gz QPZINZZQITXQPI-IBGZPJMESA-N 0 0 384.480 1.580 50 30 GDEARN COC(=O)/C=C1\SC(N/N=C/c2cc(OC)c(OC)c(OC)c2)=NC1=O ZINC000001241239 570948933 /nfs/dbraw/zinc/94/89/33/570948933.db2.gz VOURGIHSXLVWSS-PVJXBVBWSA-N 0 0 379.394 1.322 50 30 GDEARN C#CCNS(=O)(=O)c1cccc(C(=O)N2C[C@@H](O)C[C@H]2C2CCCCC2)c1 ZINC000083812681 570966808 /nfs/dbraw/zinc/96/68/08/570966808.db2.gz BPKUYZNUNCYKSY-HKUYNNGSSA-N 0 0 390.505 1.754 50 30 GDEARN C=CCOc1ccc(CN(C)C(=O)NCCn2nc3ccccn3c2=O)cc1 ZINC000058173113 570984101 /nfs/dbraw/zinc/98/41/01/570984101.db2.gz YIGXTPFKPRYROT-UHFFFAOYSA-N 0 0 381.436 1.902 50 30 GDEARN C=CCn1cc([C@H]2CC(=O)Nc3cc(OC)c(NS(C)(=O)=O)cc32)cn1 ZINC000065489932 571001109 /nfs/dbraw/zinc/00/11/09/571001109.db2.gz HZEWLBSTUYKKKA-GFCCVEGCSA-N 0 0 376.438 1.923 50 30 GDEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1 ZINC000008741443 230867751 /nfs/dbraw/zinc/86/77/51/230867751.db2.gz XRTKSBQTVQDSGW-HVESIFNPSA-N 0 0 399.472 1.897 50 30 GDEARN C=CCn1c(=O)c2c(nc(Br)n2Cc2ccccc2)n(C)c1=O ZINC000000632421 530531054 /nfs/dbraw/zinc/53/10/54/530531054.db2.gz PKQJWRKAOCRZPY-UHFFFAOYSA-N 0 0 375.226 1.894 50 30 GDEARN CCCC[C@H](NC1=NS(=O)(=O)c2ccccc21)C(=O)N=C1NCCS1 ZINC000012861625 530557342 /nfs/dbraw/zinc/55/73/42/530557342.db2.gz QLQZOWQYMCFVHN-LBPRGKRZSA-N 0 0 380.495 1.503 50 30 GDEARN COc1cccc(CN2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000102618984 530828733 /nfs/dbraw/zinc/82/87/33/530828733.db2.gz PSHZEEAAWAFAQP-NHYXNVPJSA-N 0 0 382.507 1.948 50 30 GDEARN CC[C@@H](C#Cc1ccc(C(F)(F)F)cc1)N1CCN(S(N)(=O)=O)CC1 ZINC000096153171 530818324 /nfs/dbraw/zinc/81/83/24/530818324.db2.gz FYFKYDORERXZLC-HNNXBMFYSA-N 0 0 375.416 1.657 50 30 GDEARN C=CCNC(=O)Cn1c(CO)cnc1SCC(=O)Nc1ccc(F)cc1F ZINC000009827525 203905434 /nfs/dbraw/zinc/90/54/34/203905434.db2.gz ZDKRDMQVYZKRPB-UHFFFAOYSA-N 0 0 396.419 1.687 50 30 GDEARN C=C(C)Cn1c(N=NCc2ccc(OCC)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004135218 204029360 /nfs/dbraw/zinc/02/93/60/204029360.db2.gz KKWTXIZQBCWONR-SRZZPIQSSA-N 0 0 396.451 1.855 50 30 GDEARN CC(=O)c1ccc(N2C(=NC(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005324364 204125823 /nfs/dbraw/zinc/12/58/23/204125823.db2.gz NUHOJBRPIGSRFZ-MPOGACDISA-N 0 0 378.475 1.901 50 30 GDEARN CNC(=O)/C(C#N)=c1\s/c(=C/c2ccccc2Cl)c(=O)n1-c1ccccc1 ZINC000005016741 204103041 /nfs/dbraw/zinc/10/30/41/204103041.db2.gz UUIBUFUNTMFESP-PDJZJWKYSA-N 0 0 395.871 1.801 50 30 GDEARN COc1cc(/C=N/NC(N)=S)ccc1OS(=O)(=O)c1ccc(F)cc1 ZINC000005512883 204136875 /nfs/dbraw/zinc/13/68/75/204136875.db2.gz WSZRTSDIDSEDIA-GIJQJNRQSA-N 0 0 383.426 1.769 50 30 GDEARN CCc1noc(C)c1C(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000006881666 204219870 /nfs/dbraw/zinc/21/98/70/204219870.db2.gz HOSSPSFMZYPZBQ-UHFFFAOYSA-N 0 0 388.449 1.564 50 30 GDEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1)[C@@H]1CCCO1 ZINC000006659702 204188870 /nfs/dbraw/zinc/18/88/70/204188870.db2.gz NYLBJKIZSNFKBX-PIHVTJDLSA-N 0 0 384.454 1.606 50 30 GDEARN COc1ccc(CN2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000006659805 204189552 /nfs/dbraw/zinc/18/95/52/204189552.db2.gz SIRDEVPDGRVMSU-BCHHYXHLSA-N 0 0 379.463 1.206 50 30 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C=CCNC(=O)CCc1nc2cc(S(=O)(=O)N(CC)CC)ccc2n1C ZINC000012603279 518886209 /nfs/dbraw/zinc/88/62/09/518886209.db2.gz JMYFTTJPAVKWQY-UHFFFAOYSA-N 0 0 378.498 1.839 50 30 GDEARN C=CCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(Cc2ccco2)c1=N ZINC000100857081 518932815 /nfs/dbraw/zinc/93/28/15/518932815.db2.gz XVCHNWNKRSEHBD-UHFFFAOYSA-N 0 0 389.415 1.994 50 30 GDEARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)N(C)CCC#N)C2)cc1 ZINC000009305730 519730486 /nfs/dbraw/zinc/73/04/86/519730486.db2.gz RGWAVFGUUPBWJX-HNNXBMFYSA-N 0 0 392.481 1.418 50 30 GDEARN CCOc1ccc(C(=O)C2=C(O)C(=O)N(c3ccccc3)[C@]2(O)C(=O)OC)cc1 ZINC000102883476 520842753 /nfs/dbraw/zinc/84/27/53/520842753.db2.gz IVBPCVBJZBNEIC-NONRQZMLSA-N 0 0 397.383 1.832 50 30 GDEARN COc1cc(/C=N/N2C(=N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc(OC)c1OC ZINC000011999364 521983534 /nfs/dbraw/zinc/98/35/34/521983534.db2.gz XYCYBOAJJBDBHG-OFNFIUCSSA-N 0 0 385.467 1.195 50 30 GDEARN COC(=O)c1cccc([N+](=O)[O-])c1CN1CCC[C@@H](C(=O)/N=C/N(C)C)C1 ZINC000020367044 522250916 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394.840 1.195 50 30 GDEARN COC(=O)c1ccc(S(=O)(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000015330590 570898388 /nfs/dbraw/zinc/89/83/88/570898388.db2.gz APGUXOXMSAQBFH-UHFFFAOYSA-N 0 0 399.472 1.851 50 30 GDEARN N#Cc1cnn(-c2ccccc2NS(=O)(=O)c2ccc3c(c2)OCCO3)c1N ZINC000024578236 570900965 /nfs/dbraw/zinc/90/09/65/570900965.db2.gz PSLHVQAFNPXWDX-UHFFFAOYSA-N 0 0 397.416 1.898 50 30 GDEARN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000017147425 570942165 /nfs/dbraw/zinc/94/21/65/570942165.db2.gz OAWLXTYKSAIQSK-QGZVFWFLSA-N 0 0 389.408 1.602 50 30 GDEARN N#Cc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)c1 ZINC000003406641 530534529 /nfs/dbraw/zinc/53/45/29/530534529.db2.gz JIMZDCPPXTTZKN-UHFFFAOYSA-N 0 0 397.503 1.315 50 30 GDEARN Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1sccc1C#N ZINC000018183637 530567059 /nfs/dbraw/zinc/56/70/59/530567059.db2.gz UAUUBPOXLNSQAW-UHFFFAOYSA-N 0 0 380.451 1.231 50 30 GDEARN COC(=O)c1c2c(sc1N=C(SCC(N)=O)N1CCOCC1)CCC2 ZINC000252622043 531091123 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LPFQHKUNNUEOOG-XJFZTKQQSA-N 0 0 382.463 1.137 50 30 GDEARN N#Cc1cccc(NC(=O)COC(=O)CNS(=O)(=O)c2ccc(F)cc2)c1 ZINC000007990134 204257803 /nfs/dbraw/zinc/25/78/03/204257803.db2.gz WEAVZOOZSWKTGK-UHFFFAOYSA-N 0 0 391.380 1.158 50 30 GDEARN CCCn1c(N)c(C(=O)CSc2nc(C)c(C)c(C)c2C#N)c(=O)[nH]c1=O ZINC000007097312 204232911 /nfs/dbraw/zinc/23/29/11/204232911.db2.gz OYLTXGASHOBDFN-UHFFFAOYSA-N 0 0 387.465 1.696 50 30 GDEARN N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1 ZINC000007890423 204254130 /nfs/dbraw/zinc/25/41/30/204254130.db2.gz KWNVCHUATJVFQQ-UHFFFAOYSA-N 0 0 399.472 1.611 50 30 GDEARN Cc1c2c(nc(S[C@@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)c1C#N)CCC2 ZINC000009156302 204300648 /nfs/dbraw/zinc/30/06/48/204300648.db2.gz QTZXFMICLYWTMG-NWDGAFQWSA-N 0 0 379.507 1.534 50 30 GDEARN N#Cc1ccnc(N2CCN(Cn3nnn(C[C@H]4CCCO4)c3=S)CC2)c1 ZINC000012787217 204450420 /nfs/dbraw/zinc/45/04/20/204450420.db2.gz MCDVNWUXPYDSRQ-OAHLLOKOSA-N 0 0 386.485 1.034 50 30 GDEARN 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COc1cccc2c(C)nc(NC3=NCN(CCCN4CCOCC4)CN3)nc12 ZINC000019330241 524199879 /nfs/dbraw/zinc/19/98/79/524199879.db2.gz YOVNAPMWUBVGAH-UHFFFAOYSA-N 0 0 399.499 1.066 50 30 GDEARN Cc1ccccc1CN1CCN(C(=O)CN2CCN([C@H](C#N)C(C)C)CC2)CC1 ZINC000095394541 525144595 /nfs/dbraw/zinc/14/45/95/525144595.db2.gz RTBCMSFTECYCJN-JOCHJYFZSA-N 0 0 397.567 1.805 50 30 GDEARN O=C(CC[C@@H]1NC(=O)c2ccccc2NC1=O)Nc1n[nH]c(C(F)(F)F)n1 ZINC000095471357 527082925 /nfs/dbraw/zinc/08/29/25/527082925.db2.gz YFPBZNPULMJTKP-VIFPVBQESA-N 0 0 382.302 1.942 50 30 GDEARN NC1=C(c2ccccc2)C(=O)CN1NC(=O)CSc1nc2ccccc2[nH]1 ZINC000003282931 527136378 /nfs/dbraw/zinc/13/63/78/527136378.db2.gz YPWQEFDVKCQVKN-UHFFFAOYSA-N 0 0 379.445 1.898 50 30 GDEARN N#C[C@@H]1CCCN(S(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)C1 ZINC000216218675 570297064 /nfs/dbraw/zinc/29/70/64/570297064.db2.gz YBLUGDVXVUILOQ-NSHDSACASA-N 0 0 375.372 1.903 50 30 GDEARN CC1=C(C#N)C(=O)N(C[C@H](C)O)C(=O)C1=NNc1ccc(S(N)(=O)=O)cc1 ZINC000100488108 570372128 /nfs/dbraw/zinc/37/21/28/570372128.db2.gz FBHGFJCJJVSROV-BUCDZPDJSA-N 0 0 391.409 1.178 50 30 GDEARN COc1ccc(CC(=O)NCC#CCOc2ccccc2C(N)=O)cc1OC ZINC000090610524 570386745 /nfs/dbraw/zinc/38/67/45/570386745.db2.gz NCNVKSZJTHDIOZ-UHFFFAOYSA-N 0 0 382.416 1.544 50 30 GDEARN Cc1cc(N(C)CCCc2[nH]nc(N)c2C#N)n2nc(C(F)(F)F)nc2n1 ZINC000026696627 570424855 /nfs/dbraw/zinc/42/48/55/570424855.db2.gz OGFXULGQLMEBPA-UHFFFAOYSA-N 0 0 379.350 1.698 50 30 GDEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)Cn1cnc2ccccc21 ZINC000005658587 570680066 /nfs/dbraw/zinc/68/00/66/570680066.db2.gz DXVAUUHJSBLVEK-UHFFFAOYSA-N 0 0 379.332 1.998 50 30 GDEARN CCCn1c2c(c(=O)n(C)c1=O)C(=O)/C(=C\c1c(C)nc3sc(C)cn13)N2 ZINC000104868092 570906320 /nfs/dbraw/zinc/90/63/20/570906320.db2.gz WMRKAPHQJWCVMP-YRNVUSSQSA-N 0 0 385.449 1.932 50 30 GDEARN C=CCn1c(=O)c2ccccc2n(CC(=O)Nc2ccccc2C(=O)OC)c1=O ZINC000051316033 570907564 /nfs/dbraw/zinc/90/75/64/570907564.db2.gz LOKYJIRRDFOYPR-UHFFFAOYSA-N 0 0 393.399 1.775 50 30 GDEARN C=CCNS(=O)(=O)c1cccc(C(=O)N2CCSC[C@H]2C(=O)OCC)c1 ZINC000040062238 570907778 /nfs/dbraw/zinc/90/77/78/570907778.db2.gz CBHSJZUPAFKOMG-HNNXBMFYSA-N 0 0 398.506 1.272 50 30 GDEARN COCCn1c(=O)[nH]c2cc(C(=O)Nc3cc(OC)cc(OC)c3)ccc2c1=O ZINC000004792000 570993191 /nfs/dbraw/zinc/99/31/91/570993191.db2.gz VZFNGMXJPKALQM-UHFFFAOYSA-N 0 0 399.403 1.990 50 30 GDEARN COc1cccc(CN2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005325240 530538677 /nfs/dbraw/zinc/53/86/77/530538677.db2.gz PSHZEEAAWAFAQP-MPOGACDISA-N 0 0 382.507 1.948 50 30 GDEARN NC(=S)N/N=C/c1cccc(OS(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1 ZINC000016157670 530564205 /nfs/dbraw/zinc/56/42/05/530564205.db2.gz CUIPXUKJGKWPEL-CXUHLZMHSA-N 0 0 380.407 1.530 50 30 GDEARN C=CC[C@]1(O)C(=O)N2C(=C1C(=O)N1CCOCC1)c1ccccc1CC2(C)C ZINC000000828678 203822827 /nfs/dbraw/zinc/82/28/27/203822827.db2.gz CCZFHUGYJFXSKK-JOCHJYFZSA-N 0 0 382.460 1.741 50 30 biogenic GDEARN Cc1cccn2c1nc1c(cc(C#N)c(=O)n1Cc1ccc3c(c1)OCO3)c2=O ZINC000002351041 203939150 /nfs/dbraw/zinc/93/91/50/203939150.db2.gz WXTPEYDJIKYTGO-UHFFFAOYSA-N 0 0 386.367 1.967 50 30 GDEARN COc1cc(/C=C/C(=O)OCC(=O)NC(=O)NC(C)(C)C)ccc1OCC#N ZINC000003353048 204000216 /nfs/dbraw/zinc/00/02/16/204000216.db2.gz FMIYMZFCLWUYDN-SOFGYWHQSA-N 0 0 389.408 1.778 50 30 GDEARN N#CCn1c(COC(=O)CNC(=O)c2cccs2)nc2ccccc2c1=O ZINC000003425207 204006458 /nfs/dbraw/zinc/00/64/58/204006458.db2.gz KJMMZMMXFLKCRO-UHFFFAOYSA-N 0 0 382.401 1.455 50 30 GDEARN C[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO ZINC000003876095 204020801 /nfs/dbraw/zinc/02/08/01/204020801.db2.gz WAIJIHDWAKJCBX-BULBTXNYSA-N 0 0 378.440 1.650 50 30 in-vitro GDEARN Fc1ccc(C=NN=c2cc(N3CCOCC3)[nH]c(N3CCOCC3)n2)cc1 ZINC000004599495 204057144 /nfs/dbraw/zinc/05/71/44/204057144.db2.gz MRFJNKHBZQXROH-KGENOOAVSA-N 0 0 386.431 1.735 50 30 GDEARN Cc1nc(SCC(=O)NCCN2C(=O)CSC2=O)c(C#N)c(C)c1C ZINC000006589531 204186413 /nfs/dbraw/zinc/18/64/13/204186413.db2.gz VNOZDRPHIWVPHH-UHFFFAOYSA-N 0 0 378.479 1.782 50 30 GDEARN CC(=O)c1cccc(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000006659815 204189499 /nfs/dbraw/zinc/18/94/99/204189499.db2.gz HRQDJXVZRYLQBW-BCHHYXHLSA-N 0 0 377.447 1.404 50 30 GDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@@H]2Cc3ccccc3O2)CC1 ZINC000007962629 204256853 /nfs/dbraw/zinc/25/68/53/204256853.db2.gz IWXXQNXLPGVFLB-SFHVURJKSA-N 0 0 397.456 1.395 50 30 GDEARN N#Cc1c2c(sc1NC(=O)Cn1nnc(-c3ccc(C(N)=O)cc3)n1)CCC2 ZINC000008312380 204271094 /nfs/dbraw/zinc/27/10/94/204271094.db2.gz VWMMJBKXGVOOPJ-UHFFFAOYSA-N 0 0 393.432 1.500 50 30 GDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)Cc2ccsc2)CC1 ZINC000008412554 204277014 /nfs/dbraw/zinc/27/70/14/204277014.db2.gz YOCRPWNIMZVQRD-UHFFFAOYSA-N 0 0 375.475 1.695 50 30 GDEARN Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2cn3ccccc3c2C#N)CC1 ZINC000012893216 204461824 /nfs/dbraw/zinc/46/18/24/204461824.db2.gz GOTLKBIYBZZANN-UHFFFAOYSA-N 0 0 399.476 1.922 50 30 GDEARN CCSc1nnc(NC(=O)Cc2c(C)[nH]c3c(C#N)cnn3c2=O)s1 ZINC000040114673 205053802 /nfs/dbraw/zinc/05/38/02/205053802.db2.gz WOHPCDQASUTDHA-UHFFFAOYSA-N 0 0 375.439 1.760 50 30 GDEARN Cc1ccc(Cn2nnc3c2ncn(CC(=O)Nc2cccc(C#N)c2)c3=O)cc1 ZINC000040478037 205067499 /nfs/dbraw/zinc/06/74/99/205067499.db2.gz ZFDXLURZTCOOAX-UHFFFAOYSA-N 0 0 399.414 1.855 50 30 GDEARN CN1CC[C@H](C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)CC1=O ZINC000044435027 205086139 /nfs/dbraw/zinc/08/61/39/205086139.db2.gz COMNGAHROYITSD-NSHDSACASA-N 0 0 375.450 1.849 50 30 GDEARN COC(=O)[C@]1(c2ccccc2)N[C@H](c2cccc(C#N)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000065382579 205231423 /nfs/dbraw/zinc/23/14/23/205231423.db2.gz IMOYHFFIDGRFTM-OZQHCQBDSA-N 0 0 389.411 1.502 50 30 GDEARN Cn1nc([C@H]2CCCN(C(=O)c3ccc(C#N)nc3)C2)n(-c2ccccc2)c1=O ZINC000067803878 205260778 /nfs/dbraw/zinc/26/07/78/205260778.db2.gz AJUCFOBDOODZCS-INIZCTEOSA-N 0 0 388.431 1.857 50 30 GDEARN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@@H](C)O ZINC000004370881 205744810 /nfs/dbraw/zinc/74/48/10/205744810.db2.gz VRGYTSDNYZSZJE-TXVUWCRMSA-N 0 0 382.424 1.305 50 30 GDEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000005206283 205763906 /nfs/dbraw/zinc/76/39/06/205763906.db2.gz ZINCGLUBCDZTMU-MSQIWNHYSA-N 0 0 382.463 1.469 50 30 GDEARN C=CCN1C(=NC(=O)Cc2ccc(OC)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000005272105 205765674 /nfs/dbraw/zinc/76/56/74/205765674.db2.gz URFWTVUIJXKYFH-QDASYUEBSA-N 0 0 380.491 1.521 50 30 GDEARN N#Cc1nccnc1O[C@H]1CCCN(S(=O)(=O)c2cc(F)ccc2F)C1 ZINC000225491027 206050709 /nfs/dbraw/zinc/05/07/09/206050709.db2.gz VMGIQRAVDJHLPN-LBPRGKRZSA-N 0 0 380.376 1.859 50 30 GDEARN N#Cc1cc(Br)cc(S(=O)(=O)N2CCO[C@H](C(=O)C3CC3)C2)c1 ZINC000225830385 206081721 /nfs/dbraw/zinc/08/17/21/206081721.db2.gz HTUIWSGSWFIIAF-AWEZNQCLSA-N 0 0 399.266 1.689 50 30 GDEARN N#Cc1ccnc(N2CCN(C(=O)CN3C(=O)COc4ccccc43)CC2)c1 ZINC000057992820 136154186 /nfs/dbraw/zinc/15/41/86/136154186.db2.gz QCBOATSSPDSMHV-UHFFFAOYSA-N 0 0 377.404 1.027 50 30 GDEARN CCCc1nc(N2CCN(CC(=O)N3CCOCC3)CC2)c(C#N)c2c1CCC2 ZINC000095481179 136179588 /nfs/dbraw/zinc/17/95/88/136179588.db2.gz AXOWUNOPHZZELX-UHFFFAOYSA-N 0 0 397.523 1.375 50 30 GDEARN C=CCC[C@H](CN1CCOCC1)Oc1cc(CC)nc(N2CCOCC2)n1 ZINC000067676655 518720538 /nfs/dbraw/zinc/72/05/38/518720538.db2.gz BDJMLPFTKHBSHN-GOSISDBHSA-N 0 0 376.501 1.921 50 30 GDEARN C=CCN(C(=O)c1cn(C/C=C/c2ccccc2)nn1)[C@H]1CCS(=O)(=O)C1 ZINC000011760268 518740563 /nfs/dbraw/zinc/74/05/63/518740563.db2.gz BQOVUBNGUYTHFK-NADMHLTPSA-N 0 0 386.477 1.807 50 30 GDEARN C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1 ZINC000034889424 518889633 /nfs/dbraw/zinc/88/96/33/518889633.db2.gz CFYVEYSBCOIXBG-UHFFFAOYSA-N 0 0 377.510 1.174 50 30 GDEARN C=CCn1c(N2CCN(Cc3ccccc3F)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000055562708 519195639 /nfs/dbraw/zinc/19/56/39/519195639.db2.gz UCXMVPTVFNLCQJ-UHFFFAOYSA-N 0 0 398.442 1.071 50 30 GDEARN CN(CCC#N)C(=O)COC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000003282214 522669798 /nfs/dbraw/zinc/66/97/98/522669798.db2.gz ICZISGOHTRZQLM-UHFFFAOYSA-N 0 0 390.399 1.915 50 30 GDEARN COc1ccccc1-c1nc(NC(=O)[C@H]2CCCN(S(C)(=O)=O)C2)n[nH]1 ZINC000058218623 524278257 /nfs/dbraw/zinc/27/82/57/524278257.db2.gz QXGPIDHMXJNOBK-NSHDSACASA-N 0 0 379.442 1.740 50 30 GDEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000102622498 525213198 /nfs/dbraw/zinc/21/31/98/525213198.db2.gz GXLXMOLKMYNHNQ-GROYHEBESA-N 0 0 387.388 1.719 50 30 GDEARN COc1cccc(CN2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000005322518 525927373 /nfs/dbraw/zinc/92/73/73/525927373.db2.gz CJZJHEWLLUKMAX-PLDZJGDPSA-N 0 0 380.491 1.702 50 30 GDEARN N#CC=C([O-])[NH+]=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1 ZINC000013557427 526441282 /nfs/dbraw/zinc/44/12/82/526441282.db2.gz DZYXNEVBKZRMIB-LMPADWOJSA-N 0 0 381.454 1.379 50 30 GDEARN N#CCc1ccc(NC(=O)COC(=O)Cc2n[nH]c(=O)c3ccccc23)cc1 ZINC000007717988 526483312 /nfs/dbraw/zinc/48/33/12/526483312.db2.gz YMRFDUIJKGFDPU-UHFFFAOYSA-N 0 0 376.372 1.714 50 30 GDEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1)c1ccccc1 ZINC000102495488 526952230 /nfs/dbraw/zinc/95/22/30/526952230.db2.gz FPPYYDZEZNCMRV-LFVOPCPISA-N 0 0 393.443 1.836 50 30 GDEARN C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1 ZINC000010434143 570230439 /nfs/dbraw/zinc/23/04/39/570230439.db2.gz HCQKNLQIDKBLME-UHFFFAOYSA-N 0 0 394.497 1.059 50 30 GDEARN CN(C)S(=O)(=O)N1CC[C@H]2[C@H](CCCN2C(=O)C#Cc2ccccc2)C1 ZINC000012149957 570235722 /nfs/dbraw/zinc/23/57/22/570235722.db2.gz FDOLYVOYMWDHRX-MSOLQXFVSA-N 0 0 375.494 1.157 50 30 GDEARN CC(C)(C)OC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O ZINC000002597022 570291946 /nfs/dbraw/zinc/29/19/46/570291946.db2.gz PIITZDSTZQZNQH-JTQLQIEISA-N 0 0 386.401 1.219 50 30 GDEARN CC(=O)c1ccc(S(=O)(=O)NCC#CCOc2ccc3c(c2)OCO3)cc1 ZINC000090731015 570413297 /nfs/dbraw/zinc/41/32/97/570413297.db2.gz NUAALVQQGSKZGH-UHFFFAOYSA-N 0 0 387.413 1.979 50 30 GDEARN N#Cc1ccc(CN2CCN(C(=O)c3ncoc3[C@@H]3CCCO3)CC2=O)cc1 ZINC000072297324 570504114 /nfs/dbraw/zinc/50/41/14/570504114.db2.gz ISAGNOQFIARRIY-INIZCTEOSA-N 0 0 380.404 1.882 50 30 GDEARN C=CCNS(=O)(=O)c1cccc(C(=O)NCCn2c(CC)n[nH]c2=S)c1 ZINC000072297918 570504536 /nfs/dbraw/zinc/50/45/36/570504536.db2.gz VNBGRCQHVUIHRU-UHFFFAOYSA-N 0 0 395.510 1.397 50 30 GDEARN CCCCCn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C ZINC000009008672 570546236 /nfs/dbraw/zinc/54/62/36/570546236.db2.gz WDGPMPLYOQRPKT-YBFXNURJSA-N 0 0 399.411 1.968 50 30 GDEARN N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1N1CCOCC1 ZINC000012421151 570672329 /nfs/dbraw/zinc/67/23/29/570672329.db2.gz QMRDGKCQTKQKBA-UHFFFAOYSA-N 0 0 388.449 1.834 50 30 GDEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(OC)c(O)c1 ZINC000004387646 570731963 /nfs/dbraw/zinc/73/19/63/570731963.db2.gz SNXIJJUIKPEWNN-AWEZNQCLSA-N 0 0 385.376 1.338 50 30 GDEARN COC(=O)C1C=CC(=NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)N=C2C)C=C1 ZINC000334158009 570875848 /nfs/dbraw/zinc/87/58/48/570875848.db2.gz HVAMNTWKSOUHSG-HFUBWWJZSA-N 0 0 377.422 1.259 50 30 GDEARN CN1CCc2n[nH]c(C(=O)N[C@@H]3COCC[C@H]3Oc3ccc(C#N)cc3)c2C1 ZINC000220172031 570903979 /nfs/dbraw/zinc/90/39/79/570903979.db2.gz ZRGXAYBUMBDTNY-QZTJIDSGSA-N 0 0 381.436 1.236 50 30 GDEARN C[C@@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccccc1C#N ZINC000005754769 571000360 /nfs/dbraw/zinc/00/03/60/571000360.db2.gz YOSNAQJIKPOUSV-GFCCVEGCSA-N 0 0 376.372 1.908 50 30 GDEARN CN(C)c1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 ZINC000252598239 571004380 /nfs/dbraw/zinc/00/43/80/571004380.db2.gz CYRZCLAPVUYEBQ-UHFFFAOYSA-N 0 0 396.499 1.820 50 30 GDEARN Oc1ccc(C=NN=C(c2ccccc2)C23CN4CN(CN(C4)C2)C3)c(O)c1 ZINC000252619885 571025559 /nfs/dbraw/zinc/02/55/59/571025559.db2.gz LTPMSCUTBBASRV-UHFFFAOYSA-N 0 0 377.448 1.727 50 30 GDEARN C[C@H](OC(=O)[C@H](C)N1C(=O)[C@@H]2CCCC[C@H]2C1=O)C(=O)Nc1cccc(C#N)c1 ZINC000241897146 231039683 /nfs/dbraw/zinc/03/96/83/231039683.db2.gz TVZMRHYYTZJLRZ-WRFANHODSA-N 0 0 397.431 1.992 50 30 GDEARN CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000005206288 530538990 /nfs/dbraw/zinc/53/89/90/530538990.db2.gz ZINCGLUBCDZTMU-UVNAGWBKSA-N 0 0 382.463 1.469 50 30 GDEARN C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(Br)cc2C)C1=O ZINC000005806677 530540111 /nfs/dbraw/zinc/54/01/11/530540111.db2.gz OKRPDPFNVWTOSM-UHFFFAOYSA-N 0 0 380.198 1.673 50 30 GDEARN NC(N)=NS(=O)(=O)c1ccc(N=Cc2cc([N+](=O)[O-])ccc2Cl)cc1 ZINC000020265446 530569042 /nfs/dbraw/zinc/56/90/42/530569042.db2.gz RNTMRTYJILJULF-QGMBQPNBSA-N 0 0 381.801 1.961 50 30 GDEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1)[C@H]1CCCO1 ZINC000245240236 531056503 /nfs/dbraw/zinc/05/65/03/531056503.db2.gz NYLBJKIZSNFKBX-BSYAPOIXSA-N 0 0 384.454 1.606 50 30 GDEARN CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1N=Cc1c[nH]c2ccccc12 ZINC000334158338 532264610 /nfs/dbraw/zinc/26/46/10/532264610.db2.gz HVAIYBCAHRPOFP-AEKVAMHNSA-N 0 0 376.463 1.619 50 30 GDEARN C#CCN(Cc1ccco1)Cc1cnc(S(C)(=O)=O)n1C[C@H]1CCCO1 ZINC000020110035 203782821 /nfs/dbraw/zinc/78/28/21/203782821.db2.gz NZUNTLXCGQGDNG-QGZVFWFLSA-N 0 0 377.466 1.694 50 30 GDEARN CN(C)S(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccccc2C#N)cc1 ZINC000003312447 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GDEARN C=C(C)COc1ccc2c(C)c(CCC(=O)N3CCNC(=O)C3)c(=O)oc2c1 ZINC000008764984 205799005 /nfs/dbraw/zinc/79/90/05/205799005.db2.gz CDORKISNSPEPJX-UHFFFAOYSA-N 0 0 384.432 1.947 50 30 biogenic GDEARN C[C@H](OC(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1cccc(C#N)c1 ZINC000102371002 205811662 /nfs/dbraw/zinc/81/16/62/205811662.db2.gz SJDVECFWXOFSPN-RRQGHBQHSA-N 0 0 395.415 1.770 50 30 GDEARN N#Cc1nccnc1N1CCC(CNC(=O)C(=O)Nc2ccccc2Cl)CC1 ZINC000206607531 136199338 /nfs/dbraw/zinc/19/93/38/136199338.db2.gz MBQNEACLJSGOJI-UHFFFAOYSA-N 0 0 398.854 1.973 50 30 GDEARN C=C(C)CN(CC)C(=O)COC(=O)c1cc(S(=O)(=O)NCC)ccc1C ZINC000022613782 518593318 /nfs/dbraw/zinc/59/33/18/518593318.db2.gz KZABUYWNZXFNLZ-UHFFFAOYSA-N 0 0 382.482 1.875 50 30 GDEARN C=C(C)Cn1c(SCC(=O)c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000000623404 518641198 /nfs/dbraw/zinc/64/11/98/518641198.db2.gz YHTMUAVLNQOMRN-UHFFFAOYSA-N 0 0 384.461 1.985 50 30 GDEARN C=CCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@H](O)CN1CCOCC1 ZINC000036207074 518800858 /nfs/dbraw/zinc/80/08/58/518800858.db2.gz PFTKWUSIJWRSEL-OAHLLOKOSA-N 0 0 392.525 1.283 50 30 GDEARN C=CCN1C(=NC(=O)Cc2ccccc2OC)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000017028698 518821921 /nfs/dbraw/zinc/82/19/21/518821921.db2.gz VAIVIJVODCTOMH-MDXPNVGLSA-N 0 0 380.491 1.521 50 30 GDEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(C)cc3F)c(=O)c21 ZINC000065132992 518837447 /nfs/dbraw/zinc/83/74/47/518837447.db2.gz ULKZNLBGTJDQCJ-UHFFFAOYSA-N 0 0 388.424 1.954 50 30 GDEARN C=CCNC(=O)COc1coc(CN2CCN(c3ccccc3)CC2)cc1=O ZINC000056949939 518896102 /nfs/dbraw/zinc/89/61/02/518896102.db2.gz OJRVCEIRNSJBLQ-UHFFFAOYSA-N 0 0 383.448 1.643 50 30 GDEARN C=CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)c2c([nH][nH]c2=O)C[C@]1(C)O ZINC000013494540 518975350 /nfs/dbraw/zinc/97/53/50/518975350.db2.gz NELMRGRKUOASIK-KNBMTAEXSA-N 0 0 388.420 1.917 50 30 GDEARN C=CCOC[C@@H](O)CN(CCOC)Cc1nc2sc(C)c(C)c2c(=O)[nH]1 ZINC000036206990 518986619 /nfs/dbraw/zinc/98/66/19/518986619.db2.gz LCNRDJZHDCTFLV-AWEZNQCLSA-N 0 0 381.498 1.613 50 30 GDEARN C=CC[C@@]1(O)C(=O)N2C(=C1C(=O)N1CCOCC1)c1ccccc1CC2(C)C ZINC000000828677 519108645 /nfs/dbraw/zinc/10/86/45/519108645.db2.gz CCZFHUGYJFXSKK-QFIPXVFZSA-N 0 0 382.460 1.741 50 30 biogenic GDEARN C=CCc1cc(OC)ccc1OC[C@H](O)CN1CCN(C(=O)OCC)CC1 ZINC000019867584 519134032 /nfs/dbraw/zinc/13/40/32/519134032.db2.gz JZJPAFXYIZNZMS-QGZVFWFLSA-N 0 0 378.469 1.938 50 30 GDEARN C=CCn1c(N=NCc2ccc(O)c(OCC)c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004135223 519195544 /nfs/dbraw/zinc/19/55/44/519195544.db2.gz NRJMMESHWIJICG-RGVLZGJSSA-N 0 0 398.423 1.170 50 30 GDEARN C=CCn1c(SCC(=O)NCC(=O)OCC)nnc1-c1cccc(OC)c1 ZINC000004296007 519205503 /nfs/dbraw/zinc/20/55/03/519205503.db2.gz IDVCSSAQPKCMDI-UHFFFAOYSA-N 0 0 390.465 1.911 50 30 GDEARN C=CCn1c2ccccc2n(CC(=O)NCc2c(C)nn(C)c2C)c(=O)c1=O ZINC000021944477 519264072 /nfs/dbraw/zinc/26/40/72/519264072.db2.gz XJWWNKISMJVISF-UHFFFAOYSA-N 0 0 381.436 1.016 50 30 GDEARN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000101304225 522712605 /nfs/dbraw/zinc/71/26/05/522712605.db2.gz MBUQMGSBCZUCJQ-LTUGMUNRSA-N 0 0 388.898 1.583 50 30 GDEARN CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)COc2ccc(C#N)cc2)C1=O ZINC000006547244 523630651 /nfs/dbraw/zinc/63/06/51/523630651.db2.gz OBSLKXXAZCPBLH-HXUWFJFHSA-N 0 0 378.388 1.826 50 30 GDEARN Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](OCc3ccccc3)OC[C@H](O)[C@@H]2O)cc1 ZINC000105413523 525623241 /nfs/dbraw/zinc/62/32/41/525623241.db2.gz BCCUYJAJLVFEBJ-CADBVGFASA-N 0 0 394.445 1.364 50 30 GDEARN N#CC1(C(=O)N2CC[C@@]3(C2)CCCN(C2CCOCC2)C3=O)CCOCC1 ZINC000092003667 526432099 /nfs/dbraw/zinc/43/20/99/526432099.db2.gz QBXOOQGQWBIEDL-HXUWFJFHSA-N 0 0 375.469 1.327 50 30 GDEARN N#CCCN(C(=O)CSc1nnnn1C1CC1)c1ccc2c(c1)OCCO2 ZINC000008232162 526451930 /nfs/dbraw/zinc/45/19/30/526451930.db2.gz WBMBCOAVSVICJO-UHFFFAOYSA-N 0 0 386.437 1.818 50 30 GDEARN N#Cc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 ZINC000004363260 526585046 /nfs/dbraw/zinc/58/50/46/526585046.db2.gz MEQQVAYKDKNNMV-KGENOOAVSA-N 0 0 378.440 1.626 50 30 GDEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000102881735 526951612 /nfs/dbraw/zinc/95/16/12/526951612.db2.gz WYEABCVDCVHWKY-SELCWUDQSA-N 0 0 397.431 1.819 50 30 GDEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccn1 ZINC000008915043 526951848 /nfs/dbraw/zinc/95/18/48/526951848.db2.gz MOTCSTAYJRHYAZ-GHNGSUTGSA-N 0 0 397.431 1.819 50 30 GDEARN O=C(C1=C(O)C(=O)N([C@@H]2CCS(=O)(=O)C2)[C@H]1c1cccnc1)c1ccccc1 ZINC000102715591 526957368 /nfs/dbraw/zinc/95/73/68/526957368.db2.gz KFMSZABKVIULEW-JNVCUCAMSA-N 0 0 398.440 1.690 50 30 GDEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1cccnc1)c1ccccc1 ZINC000102714635 526957437 /nfs/dbraw/zinc/95/74/37/526957437.db2.gz KFMSZABKVIULEW-ACOYQDLFSA-N 0 0 398.440 1.690 50 30 GDEARN CC(C)n1cnc(S(=O)(=O)N2CCC[C@@H](Oc3cc(C#N)ccn3)C2)c1 ZINC000575614075 570339544 /nfs/dbraw/zinc/33/95/44/570339544.db2.gz WFUIBPMFAKPXBT-OAHLLOKOSA-N 0 0 375.454 1.963 50 30 GDEARN Cc1cc(CN2CCN(C(=O)CCc3c(C)nn(CCC#N)c3C)CC2)on1 ZINC000032827325 570395522 /nfs/dbraw/zinc/39/55/22/570395522.db2.gz XFANESYTCNEFSE-UHFFFAOYSA-N 0 0 384.484 1.987 50 30 GDEARN COc1ccc(CCNC(=O)NCC#CCOc2ccccc2C(N)=O)cc1 ZINC000090743923 570414519 /nfs/dbraw/zinc/41/45/19/570414519.db2.gz XVSJNVTWTXQNCS-UHFFFAOYSA-N 0 0 381.432 1.718 50 30 GDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2cccc(O)c2)cc1OC ZINC000027662392 570438471 /nfs/dbraw/zinc/43/84/71/570438471.db2.gz USEOTGQQYPMHJG-GOSISDBHSA-N 0 0 399.399 1.980 50 30 GDEARN Cc1c(C)n(C[C@@H]2CCCO2)c(NC(=O)CSc2nc(N)n[nH]2)c1C#N ZINC000016581101 570448817 /nfs/dbraw/zinc/44/88/17/570448817.db2.gz BACQPIBKKITQDK-NSHDSACASA-N 0 0 375.458 1.587 50 30 GDEARN CSc1ccc([C@@H]2[C@H](C(N)=O)C(=O)N[C@](O)(c3ccccc3)[C@@H]2C#N)cc1 ZINC000239378284 570683129 /nfs/dbraw/zinc/68/31/29/570683129.db2.gz ONFAFCPPXCFRJJ-YZLZLFLDSA-N 0 0 381.457 1.708 50 30 GDEARN CC(C)N1C(=O)CN(c2ccc(S(=O)(=O)N(C)C)cc2OCC#N)C1=O ZINC000013690080 570775228 /nfs/dbraw/zinc/77/52/28/570775228.db2.gz VRTCEJQBPRWLEF-UHFFFAOYSA-N 0 0 380.426 1.016 50 30 GDEARN N#Cc1cccc(C(=O)Nc2ccc(F)c(S(=O)(=O)N3CCOCC3)c2)c1 ZINC000007061208 570777173 /nfs/dbraw/zinc/77/71/73/570777173.db2.gz OQRCUGFEQLDSRM-UHFFFAOYSA-N 0 0 389.408 1.971 50 30 GDEARN COc1cc(C#N)ccc1OC(=O)c1cc(S(=O)(=O)N2CCCC2)cn1C ZINC000018185833 570808458 /nfs/dbraw/zinc/80/84/58/570808458.db2.gz QGWJHUCJRIAYPH-UHFFFAOYSA-N 0 0 389.433 1.909 50 30 GDEARN CN(C1CCCCC1)S(=O)(=O)N1CCN(C(=O)c2cccc(C#N)c2)CC1 ZINC000032809436 570831862 /nfs/dbraw/zinc/83/18/62/570831862.db2.gz GHHHMCVZZUZCAQ-UHFFFAOYSA-N 0 0 390.509 1.825 50 30 GDEARN CN(C(=O)COC(=O)CN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)C1(C#N)CCCCC1 ZINC000102768632 570861251 /nfs/dbraw/zinc/86/12/51/570861251.db2.gz RMNXFQZCRJCYNW-HUUCEWRRSA-N 0 0 387.436 1.166 50 30 GDEARN C[C@H](OC(=O)CCN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1ccc(C#N)cc1 ZINC000103125925 570876443 /nfs/dbraw/zinc/87/64/43/570876443.db2.gz WYTZAICVIAXUEQ-JQFCIGGWSA-N 0 0 395.415 1.770 50 30 GDEARN O=C(N=C1C=CC(C(=O)NCc2ccco2)=CC1)N[C@H]1CCS(=O)(=O)C1 ZINC000334158317 570876382 /nfs/dbraw/zinc/87/63/82/570876382.db2.gz GKYHVVJQMGEJNC-AWEZNQCLSA-N 0 0 377.422 1.603 50 30 GDEARN C=CCNC(=O)[C@H]1Cc2ccc(OC)cc2N2CCN(c3cnccn3)C[C@H]12 ZINC000104917486 570908478 /nfs/dbraw/zinc/90/84/78/570908478.db2.gz ARNVWPOLLMCXFK-PKOBYXMFSA-N 0 0 379.464 1.655 50 30 GDEARN C#CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@]2(C)C(=O)OCC)c1 ZINC000089978175 570922721 /nfs/dbraw/zinc/92/27/21/570922721.db2.gz TVDADMWLWCPNCE-GOSISDBHSA-N 0 0 378.450 1.156 50 30 GDEARN C=CCc1ccc(OC[C@H](O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)c(OC)c1 ZINC000012749102 570995564 /nfs/dbraw/zinc/99/55/64/570995564.db2.gz YCOOMKKMCPLSTF-OAHLLOKOSA-N 0 0 397.431 1.005 50 30 GDEARN Cc1nc(C#N)c(N2CCN(C(=O)Cn3nnc(-c4ccc(C)cc4)n3)CC2)o1 ZINC000045715692 570995667 /nfs/dbraw/zinc/99/56/67/570995667.db2.gz BODAMBZCCLZOAR-UHFFFAOYSA-N 0 0 392.423 1.165 50 30 GDEARN Cc1cc(C)c(C#N)c(SCC(=O)Nc2nnc(SCC(N)=O)s2)n1 ZINC000215762882 645071686 /nfs/dbraw/zinc/07/16/86/645071686.db2.gz LHXCHUXKLLJBDX-UHFFFAOYSA-N 0 0 394.507 1.730 50 30 GDEARN C[C@H](C#N)NC(=O)c1sccc1S(=O)(=O)NC[C@H](O)c1ccccc1 ZINC000888097052 657862068 /nfs/dbraw/zinc/86/20/68/657862068.db2.gz XBFHEIUKDUQELA-YPMHNXCESA-N 0 0 379.463 1.402 50 30 GDEARN N#C[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCSCC3)c2)C1 ZINC000097654081 231003206 /nfs/dbraw/zinc/00/32/06/231003206.db2.gz NZFXLFSCHKNKAQ-AWEZNQCLSA-N 0 0 379.507 1.800 50 30 GDEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N/C(=O)c1cc(C)no1 ZINC000012422508 530555653 /nfs/dbraw/zinc/55/56/53/530555653.db2.gz IRPNKFISVOHMBM-BMRADRMJSA-N 0 0 376.419 1.021 50 30 GDEARN N#Cc1cccnc1NCCNC(=O)CNC(=O)c1ccc(Br)o1 ZINC000032933030 530610530 /nfs/dbraw/zinc/61/05/30/530610530.db2.gz HQOKXHRZZCQDGX-UHFFFAOYSA-N 0 0 392.213 1.267 50 30 GDEARN N#Cc1ccc(S(=O)(=O)N2CSC[C@H]2C(=O)NCC(F)(F)F)cc1 ZINC000026963587 530587737 /nfs/dbraw/zinc/58/77/37/530587737.db2.gz LBWCGWNSMACLTJ-NSHDSACASA-N 0 0 379.385 1.300 50 30 GDEARN O=C(C(=O)N1CCOCC1)C1=C(N2CCOCC2)/C(=C/c2ccccc2)CC1 ZINC000003200093 203823564 /nfs/dbraw/zinc/82/35/64/203823564.db2.gz NPMPIHGXVMLVHF-FBMGVBCBSA-N 0 0 382.460 1.878 50 30 GDEARN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(N(C)C)cc1 ZINC000004909420 204089379 /nfs/dbraw/zinc/08/93/79/204089379.db2.gz RFUANOBSAOKUSS-LJQANCHMSA-N 0 0 387.480 1.759 50 30 GDEARN C[C@H](C#N)OC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000005040080 204105415 /nfs/dbraw/zinc/10/54/15/204105415.db2.gz KBSXXENHPIXKRW-CYBMUJFWSA-N 0 0 394.449 1.704 50 30 GDEARN C[C@@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)Nc1cccc(C#N)c1 ZINC000005653917 204144263 /nfs/dbraw/zinc/14/42/63/204144263.db2.gz SSSKXQSLMQUNED-GFCCVEGCSA-N 0 0 377.356 1.725 50 30 GDEARN COc1ccc(CN2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000006659802 204188715 /nfs/dbraw/zinc/18/87/15/204188715.db2.gz SIRDEVPDGRVMSU-OFXSGMSSSA-N 0 0 379.463 1.206 50 30 GDEARN C[C@@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O ZINC000006948042 204227432 /nfs/dbraw/zinc/22/74/32/204227432.db2.gz JXIUVBKKGVQGLN-IBGZPJMESA-N 0 0 393.359 1.872 50 30 GDEARN COc1ccc(CCNC(=O)COCC(=O)Nc2ccc(C#N)cc2)cc1OC ZINC000009805626 204325327 /nfs/dbraw/zinc/32/53/27/204325327.db2.gz BAMSPUBMOREEGT-UHFFFAOYSA-N 0 0 397.431 1.889 50 30 GDEARN N#Cc1cccnc1N1CC[NH+]([C@@H](C(=O)[O-])c2c[nH]c3cc(CO)ccc32)CC1 ZINC000036360850 205014865 /nfs/dbraw/zinc/01/48/65/205014865.db2.gz FYDOMJGCNFJHDM-LJQANCHMSA-N 0 0 391.431 1.875 50 30 GDEARN CCOC(=O)CN(CCOC)CC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000058210488 205169150 /nfs/dbraw/zinc/16/91/50/205169150.db2.gz OCWYOXNIJBCIQO-UHFFFAOYSA-N 0 0 379.482 1.949 50 30 GDEARN N#Cc1cccc(C(=O)NC[C@@H]2CCN(C(=O)Cc3ccccc3O)C[C@H]2O)c1 ZINC000072411549 205346728 /nfs/dbraw/zinc/34/67/28/205346728.db2.gz PJOYZGLWNSTHCQ-AZUAARDMSA-N 0 0 393.443 1.446 50 30 GDEARN N#Cc1ccc(C(=O)N2CCC3(CCC(=O)N(C[C@@H]4CCCO4)C3)CC2)cn1 ZINC000091950841 205430649 /nfs/dbraw/zinc/43/06/49/205430649.db2.gz YNXILXAZQSTZIF-SFHVURJKSA-N 0 0 382.464 1.977 50 30 GDEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@H]1c1ccc(O)cc1 ZINC000004291676 205741283 /nfs/dbraw/zinc/74/12/83/205741283.db2.gz ZSYGXWQWVZJOGS-HNNXBMFYSA-N 0 0 383.404 1.350 50 30 GDEARN COc1cccc(CN2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000005325242 205766336 /nfs/dbraw/zinc/76/63/36/205766336.db2.gz PSHZEEAAWAFAQP-QDASYUEBSA-N 0 0 382.507 1.948 50 30 GDEARN C[C@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)Nc1ccccc1C#N ZINC000005754765 205771982 /nfs/dbraw/zinc/77/19/82/205771982.db2.gz YOSNAQJIKPOUSV-LBPRGKRZSA-N 0 0 376.372 1.908 50 30 GDEARN N#Cc1ccc(C(=O)N2CCN(C(=O)c3cc(-c4ccncc4)n[nH]3)CC2)cc1 ZINC000096324834 206121301 /nfs/dbraw/zinc/12/13/01/206121301.db2.gz IQGPPWTZPCUODJ-UHFFFAOYSA-N 0 0 386.415 1.942 50 30 GDEARN C=CCOc1c(Cl)cc(CN2CCNC(=O)[C@H]2CC(=O)OC)cc1OC ZINC000063882715 206220639 /nfs/dbraw/zinc/22/06/39/206220639.db2.gz YAOQQCYAMZKZQG-CQSZACIVSA-N 0 0 382.844 1.777 50 30 GDEARN CC(=O)OC1=C(Br)C(=O)C(OC(C)=O)=C(Br)C1=O ZINC000000727365 220455501 /nfs/dbraw/zinc/45/55/01/220455501.db2.gz YGFHPPISMGOEGJ-UHFFFAOYSA-N 0 0 381.960 1.477 50 30 GDEARN C[C@H]1CN(c2ccc(C#N)cc2)C(=O)CN1C(=O)c1cnc(C2CC2)[nH]c1=O ZINC000082135326 136174023 /nfs/dbraw/zinc/17/40/23/136174023.db2.gz XWWCAOYPIUYLME-LBPRGKRZSA-N 0 0 377.404 1.396 50 30 GDEARN C[C@@H](NC(=O)C(=O)NCC1CCN(c2nccnc2C#N)CC1)c1ccccc1 ZINC000206607172 136199304 /nfs/dbraw/zinc/19/93/04/136199304.db2.gz OEAWNIDNEZMXNN-OAHLLOKOSA-N 0 0 392.463 1.558 50 30 GDEARN C#CCNS(=O)(=O)c1cccc(C(=O)Nc2cnc3c(c2)c(C)nn3C)c1 ZINC000036391140 518290739 /nfs/dbraw/zinc/29/07/39/518290739.db2.gz MNBBUBKVEMTJED-UHFFFAOYSA-N 0 0 383.433 1.441 50 30 GDEARN C=CCN(CC=C)C(=O)CN1C(=O)N[C@](C)(c2ccc3c(c2)OCCO3)C1=O ZINC000006393152 518762261 /nfs/dbraw/zinc/76/22/61/518762261.db2.gz HLOQBELPJPLKHM-HXUWFJFHSA-N 0 0 385.420 1.425 50 30 GDEARN C=CCNC(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(C[C@H]2CCCO2)C3=O)C1 ZINC000248018707 518918382 /nfs/dbraw/zinc/91/83/82/518918382.db2.gz UDCBWUHZOFRODD-HZPDHXFCSA-N 0 0 397.475 1.980 50 30 GDEARN C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(S(=O)(=O)N(CC)CC)cc2)C1 ZINC000009217187 518929271 /nfs/dbraw/zinc/92/92/71/518929271.db2.gz APDOHQKUSLVZOG-AWEZNQCLSA-N 0 0 379.482 1.372 50 30 GDEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(O)c(OC)c1 ZINC000057531410 518972589 /nfs/dbraw/zinc/97/25/89/518972589.db2.gz DTRKDLUTQPFGNR-AWEZNQCLSA-N 0 0 385.376 1.338 50 30 GDEARN C=CCc1ccc(OCC(=O)N2CCCC[C@H]2CNS(C)(=O)=O)c(OC)c1 ZINC000030583938 519134135 /nfs/dbraw/zinc/13/41/35/519134135.db2.gz GONGCWBGQRKGAH-INIZCTEOSA-N 0 0 396.509 1.733 50 30 GDEARN C=CCn1c(-c2ccc(C#N)cc2)nnc1N1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000241121718 519148474 /nfs/dbraw/zinc/14/84/74/519148474.db2.gz JDKFMIJNXYMVSS-GOSISDBHSA-N 0 0 392.463 1.830 50 30 GDEARN C=CCn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000000915634 519222403 /nfs/dbraw/zinc/22/24/03/519222403.db2.gz GDLNZKPJMWUEEW-UHFFFAOYSA-N 0 0 385.449 1.351 50 30 GDEARN CCCn1c(N=NCc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000017159856 521632206 /nfs/dbraw/zinc/63/22/06/521632206.db2.gz NVEMBRSTZMLVCE-VCHYOVAHSA-N 0 0 385.384 1.198 50 30 GDEARN CNC(=O)c1c(=O)n(N=Cc2ccc(OC)cc2)[n-][n+]1CC(=O)c1ccccc1 ZINC000033436120 521780298 /nfs/dbraw/zinc/78/02/98/521780298.db2.gz PRJWNVBBZWFHJI-WSDLNYQXSA-O 0 0 394.411 1.010 50 30 GDEARN CN(C)c1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 ZINC000004357709 522134819 /nfs/dbraw/zinc/13/48/19/522134819.db2.gz CYRZCLAPVUYEBQ-RCCKNPSSSA-N 0 0 396.499 1.820 50 30 GDEARN COCCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 ZINC000004812202 523354878 /nfs/dbraw/zinc/35/48/78/523354878.db2.gz IICGTDVAFALHFV-OAHLLOKOSA-N 0 0 382.468 1.141 50 30 GDEARN C[C@H](OC(=O)CCN1C(=O)[C@@H]2CC=CC[C@H]2C1=O)C(=O)Nc1ccc(C#N)cc1 ZINC000245285397 525881284 /nfs/dbraw/zinc/88/12/84/525881284.db2.gz WYTZAICVIAXUEQ-IAOVAPTHSA-N 0 0 395.415 1.770 50 30 GDEARN C[C@H](OC(=O)c1cccn2c(=O)[nH]nc12)C(=O)N(CCC#N)c1ccccc1 ZINC000095455805 525894281 /nfs/dbraw/zinc/89/42/81/525894281.db2.gz ZCHKCJJJCDSLMC-ZDUSSCGKSA-N 0 0 379.376 1.515 50 30 GDEARN C=CCN1C(=O)c2c(C(=O)OC)ncn2C[C@@]1(C)C(=O)NCc1ccc(C)cc1 ZINC000033266078 526408288 /nfs/dbraw/zinc/40/82/88/526408288.db2.gz ZXTXGTNCDFKMCG-NRFANRHFSA-N 0 0 396.447 1.695 50 30 GDEARN N=C(NOC(=O)CCN1C(=O)c2ccccc2C1=O)c1cccc([N+](=O)[O-])c1 ZINC000005065374 526806683 /nfs/dbraw/zinc/80/66/83/526806683.db2.gz AUCRGAOCNFASAL-UHFFFAOYSA-N 0 0 382.332 1.445 50 30 GDEARN CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(Cc3ccccc3)CN2)cc1 ZINC000019330364 527023641 /nfs/dbraw/zinc/02/36/41/527023641.db2.gz MDMGXXWDTDNOCK-UHFFFAOYSA-N 0 0 387.465 1.300 50 30 GDEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1cc(OC)ccc1OC ZINC000006050424 570224969 /nfs/dbraw/zinc/22/49/69/570224969.db2.gz KCRZYCQXBFGIAK-OAHLLOKOSA-N 0 0 399.403 1.641 50 30 GDEARN CC/C=C(\C)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000047834113 570267448 /nfs/dbraw/zinc/26/74/48/570267448.db2.gz CQRIGOVTIORDFK-AWNIVKPZSA-N 0 0 393.465 1.995 50 30 GDEARN CO[C@@H]1O[C@@H]2CC[C@H](c3ccccc3)C[C@H]2[C@H](OS(C)(=O)=O)[C@@H]1NC(C)=O ZINC000257346834 570273927 /nfs/dbraw/zinc/27/39/27/570273927.db2.gz APVZUSAWSSRGCT-ZOVJDJALSA-N 0 0 397.493 1.791 50 30 GDEARN C=CCOc1ccc2nc(C)n(-c3ccc(C(=O)NCCO)cc3)c(=O)c2c1 ZINC000020426961 570283131 /nfs/dbraw/zinc/28/31/31/570283131.db2.gz GZFUQYHHAGECDN-UHFFFAOYSA-N 0 0 379.416 1.981 50 30 GDEARN NC(=O)CN1c2ccccc2[C@](O)(CC(=O)C=Cc2ccc3c(c2)OCO3)C1=O ZINC000004177097 570361164 /nfs/dbraw/zinc/36/11/64/570361164.db2.gz NNQHRWPKJSNGPN-JEUZPXFCSA-N 0 0 394.383 1.107 50 30 GDEARN C#Cc1cccc(NC(=O)CNC(=O)[C@@H](c2ccccc2F)N2CCOCC2)c1 ZINC000089261914 570379436 /nfs/dbraw/zinc/37/94/36/570379436.db2.gz XIZGDANIEJQHTN-OAQYLSRUSA-N 0 0 395.434 1.935 50 30 GDEARN N#CC1(NC(=O)CN2C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C2=O)CCCC1 ZINC000006590389 570487992 /nfs/dbraw/zinc/48/79/92/570487992.db2.gz NCJXIXFZNNRGMQ-INIZCTEOSA-N 0 0 379.420 1.583 50 30 GDEARN C=CCNC(=O)COC(=O)c1ccc2c(c1)S(=O)(=O)N=C1CCCCCN21 ZINC000006594518 570489365 /nfs/dbraw/zinc/48/93/65/570489365.db2.gz ULNHOEYXKNWDSX-UHFFFAOYSA-N 0 0 391.449 1.627 50 30 GDEARN C=CCn1c(=O)c2c(nc3n2CCCN3c2cc(C)ccc2OC)n(C)c1=O ZINC000005252026 570529064 /nfs/dbraw/zinc/52/90/64/570529064.db2.gz WWESJOSQFBYKSC-UHFFFAOYSA-N 0 0 381.436 1.942 50 30 GDEARN CNS(=O)(=O)[C@H]1CCN(c2c(C#N)cnc3ccc(OC(F)F)cc32)C1 ZINC000128831421 570663040 /nfs/dbraw/zinc/66/30/40/570663040.db2.gz LBOXOLFAWHXATG-LBPRGKRZSA-N 0 0 382.392 1.836 50 30 GDEARN COc1cccc(C(=O)NCCNC(=O)CCc2c(C)nn(CCC#N)c2C)c1 ZINC000013012222 570741844 /nfs/dbraw/zinc/74/18/44/570741844.db2.gz HLJLKNZSXZCYDX-UHFFFAOYSA-N 0 0 397.479 1.901 50 30 GDEARN O=C(N=C1C=CC(C(=O)NCc2ccccn2)C=C1)N[C@H]1CCS(=O)(=O)C1 ZINC000334158130 570875747 /nfs/dbraw/zinc/87/57/47/570875747.db2.gz RWODLHZJRUJWOV-INIZCTEOSA-N 0 0 388.449 1.405 50 30 GDEARN C[C@@H](C(=O)OCC(=O)Nc1ccc(C#N)cc1)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000103462095 570885348 /nfs/dbraw/zinc/88/53/48/570885348.db2.gz KGLJCOLKCINLKU-VBNZEHGJSA-N 0 0 383.404 1.604 50 30 GDEARN N#Cc1c(=O)n(CC(=O)N2CCCc3ccccc32)c(=O)n2c1CCCCC2 ZINC000012599293 570885852 /nfs/dbraw/zinc/88/58/52/570885852.db2.gz ZMEBXDYKSIKOPB-UHFFFAOYSA-N 0 0 378.432 1.587 50 30 GDEARN N#Cc1ccc(-n2cnc(NC(=O)[C@@H]3CN(Cc4ccccc4)CCO3)n2)cc1 ZINC000089834952 570916780 /nfs/dbraw/zinc/91/67/80/570916780.db2.gz JDILCJKHPNHLDO-IBGZPJMESA-N 0 0 388.431 1.978 50 30 GDEARN C#CCOCCC(=O)OCc1nc2c(c(=O)[nH]c(=O)n2CCCC)n1CCC ZINC000089955447 570921217 /nfs/dbraw/zinc/92/12/17/570921217.db2.gz LGIARJPAEULQJS-UHFFFAOYSA-N 0 0 390.440 1.180 50 30 GDEARN CN(CC(=O)N1CCc2sccc2C1)S(=O)(=O)Cc1ccccc1C#N ZINC000012731437 570975874 /nfs/dbraw/zinc/97/58/74/570975874.db2.gz YNKYJNVCLUYESU-UHFFFAOYSA-N 0 0 389.502 1.966 50 30 GDEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000045513487 570991917 /nfs/dbraw/zinc/99/19/17/570991917.db2.gz DBXHDXGJUBFUSW-UHFFFAOYSA-N 0 0 396.432 1.858 50 30 GDEARN Cc1ccc(C=NN=c2cc(N3CCOCC3)[nH]c(N3CCOCC3)n2)cc1 ZINC000252605685 571007200 /nfs/dbraw/zinc/00/72/00/571007200.db2.gz GLWWPEHNKSUMGB-UHFFFAOYSA-N 0 0 382.468 1.904 50 30 GDEARN N#CCCN(CCC#N)C(=O)CSc1nnc(NC[C@@H]2CCCO2)s1 ZINC000013011147 530557376 /nfs/dbraw/zinc/55/73/76/530557376.db2.gz YYAGNGIETWGVNY-LBPRGKRZSA-N 0 0 380.499 1.877 50 30 GDEARN N#Cc1cccc(NC(=O)c2sccc2S(=O)(=O)N2CCOCC2)c1 ZINC000012854792 530557631 /nfs/dbraw/zinc/55/76/31/530557631.db2.gz MJPATGBEIQGTBR-UHFFFAOYSA-N 0 0 377.447 1.893 50 30 GDEARN COc1ccc(CN2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000015894496 530563265 /nfs/dbraw/zinc/56/32/65/530563265.db2.gz ZQBHLUCLAALAAR-MPOGACDISA-N 0 0 380.491 1.702 50 30 GDEARN NS(=O)(=O)c1ccc(NN=C2c3cc(Br)ccc3NC2=O)cc1 ZINC000100375608 530823711 /nfs/dbraw/zinc/82/37/11/530823711.db2.gz ODZNNZYRBRRREX-UHFFFAOYSA-N 0 0 395.238 1.865 50 30 in-vitro GDEARN C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1[C@H]1COc2ccccc2O1 ZINC000006910517 203757936 /nfs/dbraw/zinc/75/79/36/203757936.db2.gz XMEDYBOWGMXTIB-GXFFZTMASA-N 0 0 389.437 1.652 50 30 GDEARN C=CCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1 ZINC000006622388 203758590 /nfs/dbraw/zinc/75/85/90/203758590.db2.gz QMIQIIHKHFZYPM-UHFFFAOYSA-N 0 0 390.241 1.832 50 30 GDEARN C=CCOc1ccc(C2N3CC4([N+](=O)[O-])CN2CC([N+](=O)[O-])(C3)C4(C)C)cc1 ZINC000019319739 203782987 /nfs/dbraw/zinc/78/29/87/203782987.db2.gz XNDZGSXFQBRREG-UHFFFAOYSA-N 0 0 388.424 1.952 50 30 biogenic GDEARN COC(=O)c1ccc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CCC3)cc1 ZINC000001050515 203877087 /nfs/dbraw/zinc/87/70/87/203877087.db2.gz VNHUFOOFCGSNPJ-HNNXBMFYSA-N 0 0 395.415 1.435 50 30 GDEARN COc1cc2c(cc1OC)[C@H]1Cc3c(cnc4c(C#N)cnn43)C(=O)N1CC2 ZINC000001390398 203905239 /nfs/dbraw/zinc/90/52/39/203905239.db2.gz YVPPUASARLJLNQ-OAHLLOKOSA-N 0 0 375.388 1.914 50 30 GDEARN NC1=C(c2nc3ccccc3[nH]2)C(=O)CN1NC(=O)COc1cccc(F)c1 ZINC000003236157 203992652 /nfs/dbraw/zinc/99/26/52/203992652.db2.gz XVGFRSPRVKYIMV-UHFFFAOYSA-N 0 0 381.367 1.324 50 30 GDEARN O=C1c2ccccc2C(=O)C(N2CCOCC2)=C1NS(=O)(=O)c1ccccc1 ZINC000003998461 204022361 /nfs/dbraw/zinc/02/23/61/204022361.db2.gz PFAPVWPXKCRSDI-UHFFFAOYSA-N 0 0 398.440 1.588 50 30 GDEARN N=C(NOC(=O)N1CCOCC1)c1ccc(I)cc1 ZINC000004820910 204079525 /nfs/dbraw/zinc/07/95/25/204079525.db2.gz GKYDLVQTRALDLK-UHFFFAOYSA-N 0 0 375.166 1.380 50 30 GDEARN CC(=O)c1ccc(N2C(=NC(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005324368 204125522 /nfs/dbraw/zinc/12/55/22/204125522.db2.gz NUHOJBRPIGSRFZ-QDASYUEBSA-N 0 0 378.475 1.901 50 30 GDEARN COc1ccc(CN2/C(=N/C(C)=O)S[C@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000005323394 204126160 /nfs/dbraw/zinc/12/61/60/204126160.db2.gz HTOZOXIOJWSIKT-PRPYBIMWSA-N 0 0 384.479 1.321 50 30 GDEARN CCCCC(=O)N[C@@](ON=C(N)c1ccncc1)(C(=O)OCC)C(F)(F)F ZINC000005731968 204149377 /nfs/dbraw/zinc/14/93/77/204149377.db2.gz MIRXCTGOCGHKJI-OAHLLOKOSA-N 0 0 390.362 1.847 50 30 GDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(c2nnnn2-c2ccccc2)CC1 ZINC000005938615 204159177 /nfs/dbraw/zinc/15/91/77/204159177.db2.gz UOXKOGAAIRMNGO-UHFFFAOYSA-N 0 0 395.448 1.045 50 30 GDEARN N#Cc1cccc(NC(=O)COC(=O)CNS(=O)(=O)c2cccc(F)c2)c1 ZINC000005958490 204160593 /nfs/dbraw/zinc/16/05/93/204160593.db2.gz MKUKQLBVDYWGQE-UHFFFAOYSA-N 0 0 391.380 1.158 50 30 GDEARN CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2C#N)c1 ZINC000006077083 204163821 /nfs/dbraw/zinc/16/38/21/204163821.db2.gz VUKCLVVNIVTECC-UHFFFAOYSA-N 0 0 387.417 1.604 50 30 GDEARN N#CC1(NS(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)CCCCC1 ZINC000006602012 204186445 /nfs/dbraw/zinc/18/64/45/204186445.db2.gz YFBBGMMNKVMGSN-UHFFFAOYSA-N 0 0 397.522 1.976 50 30 GDEARN N#Cc1ccc(CN2CCN(C(=O)Cn3c(=O)oc4ccccc43)CC2)cc1 ZINC000017843092 204614064 /nfs/dbraw/zinc/61/40/64/204614064.db2.gz IAXVNVLHHDOVCH-UHFFFAOYSA-N 0 0 376.416 1.811 50 30 GDEARN C[C@H](C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000024828390 204825094 /nfs/dbraw/zinc/82/50/94/204825094.db2.gz CCEDSXNCOBPURM-GFOFROLCSA-N 0 0 395.415 1.768 50 30 GDEARN CCOc1ccc(-n2ncc(C(=O)NCCNc3ncccc3C#N)c2C)nn1 ZINC000036390950 205015987 /nfs/dbraw/zinc/01/59/87/205015987.db2.gz OUSCECIQZUICJH-UHFFFAOYSA-N 0 0 392.423 1.478 50 30 GDEARN Cc1nn(C)cc1S(=O)(=O)N1c2c(C#N)cnn2[C@@H](C(F)(F)F)C[C@@H]1C ZINC000036615283 205019191 /nfs/dbraw/zinc/01/91/91/205019191.db2.gz JVOAKENUVYGWFU-QPUJVOFHSA-N 0 0 388.375 1.888 50 30 GDEARN Cc1nn(CCC(=O)Nc2ccc(C#N)cc2)c(C)c1S(=O)(=O)N(C)C ZINC000046004644 205102015 /nfs/dbraw/zinc/10/20/15/205102015.db2.gz RPXRPRKRRSROLW-UHFFFAOYSA-N 0 0 375.454 1.651 50 30 GDEARN Cn1nc(C(=O)N2CCCC2)c2c1CCN(S(=O)(=O)c1cccc(C#N)c1)C2 ZINC000064893390 205200598 /nfs/dbraw/zinc/20/05/98/205200598.db2.gz ZNTDCDKKCNLWAU-UHFFFAOYSA-N 0 0 399.476 1.275 50 30 GDEARN NC(=O)c1ccccc1OCC#CCNC(=O)c1ccc(Br)o1 ZINC000090610527 205275440 /nfs/dbraw/zinc/27/54/40/205275440.db2.gz GIRMGLQLOXEPMD-UHFFFAOYSA-N 0 0 377.194 1.953 50 30 GDEARN N#Cc1ccc(S(=O)(=O)NCCC(=O)N2CCc3sccc3C2)cc1 ZINC000052116984 205753081 /nfs/dbraw/zinc/75/30/81/205753081.db2.gz SFOOLHZQRYDCRP-UHFFFAOYSA-N 0 0 375.475 1.873 50 30 GDEARN COc1cccc2c1OC[C@H](C(=O)N1CCN(c3ncccc3C#N)CC1)C2 ZINC000095365950 136178316 /nfs/dbraw/zinc/17/83/16/136178316.db2.gz NUPMLNGPGXOQDF-QGZVFWFLSA-N 0 0 378.432 1.862 50 30 GDEARN C#CCNC(=O)[C@@H](NC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1)C(C)C ZINC000022761480 518283736 /nfs/dbraw/zinc/28/37/36/518283736.db2.gz QBIFOPSRHIUTGC-KRWDZBQOSA-N 0 0 393.509 1.221 50 30 GDEARN C=CCN1C(=O)[N-]C(=O)C(=C(C)NC2CC[NH+](Cc3ccccc3)CC2)C1=O ZINC000001273719 518839957 /nfs/dbraw/zinc/83/99/57/518839957.db2.gz LRKBSBCFXARQKE-OBGWFSINSA-N 0 0 382.464 1.779 50 30 GDEARN CC[C@](C)(C#N)NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000058440476 523450714 /nfs/dbraw/zinc/45/07/14/523450714.db2.gz AJBVCPIHAIHIBO-QWQRMKEZSA-N 0 0 379.482 1.907 50 30 GDEARN COCCNC(=O)CN(C)CC(=O)Nc1ccccc1S[C@@H](C)CC#N ZINC000095953633 523891411 /nfs/dbraw/zinc/89/14/11/523891411.db2.gz XKHPARZIVFTYTR-AWEZNQCLSA-N 0 0 378.498 1.714 50 30 GDEARN COc1ccc(CCN2CC(=O)C(c3nc4ccccc4c(=O)[nH]3)=C2N)cc1 ZINC000007996545 523949272 /nfs/dbraw/zinc/94/92/72/523949272.db2.gz ZYLAWPJODPZSNU-UHFFFAOYSA-N 0 0 376.416 1.686 50 30 GDEARN Cc1cc(NC(=O)CSCC(=O)OCC(=O)Nc2cccc(C#N)c2)no1 ZINC000006547684 525154979 /nfs/dbraw/zinc/15/49/79/525154979.db2.gz JRIGPMXUHGSGOU-UHFFFAOYSA-N 0 0 388.405 1.708 50 30 GDEARN Fc1ccccc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000004478017 526406885 /nfs/dbraw/zinc/40/68/85/526406885.db2.gz LXNDPUVGNIMLPV-DEDYPNTBSA-N 0 0 387.419 1.130 50 30 GDEARN Cc1nnsc1-c1onc(C)c1C(=O)ONC(=N)c1ccc([N+](=O)[O-])o1 ZINC000012369717 526439637 /nfs/dbraw/zinc/43/96/37/526439637.db2.gz LFHCKPQZIMQHSN-UHFFFAOYSA-N 0 0 378.326 1.788 50 30 GDEARN N#CCC(=O)Nc1ccc(C(=O)NCc2ccc(N3CCOCC3)nc2)cc1 ZINC000011117175 526441627 /nfs/dbraw/zinc/44/16/27/526441627.db2.gz PQKCFGVGRIZINS-UHFFFAOYSA-N 0 0 379.420 1.700 50 30 GDEARN C=CCNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2ccc(Cl)cc2Cl)C1=O ZINC000003595094 526588177 /nfs/dbraw/zinc/58/81/77/526588177.db2.gz UWINPYQMMLMSPX-INIZCTEOSA-N 0 0 399.234 1.772 50 30 GDEARN O=S(=O)(N=C1NCN(Cc2ccco2)CN1)c1ccc(Br)cc1 ZINC000022607983 527206836 /nfs/dbraw/zinc/20/68/36/527206836.db2.gz USZQJMLLPBPYNE-UHFFFAOYSA-N 0 0 399.270 1.697 50 30 GDEARN CC1(C)CC(=O)C2=C(C1)Nc1[nH]c(=O)[nH]c(=O)c1[C@H]2c1ccc2c(c1)OCO2 ZINC000000801812 570224394 /nfs/dbraw/zinc/22/43/94/570224394.db2.gz NRCPBDBNUZDAEB-AWEZNQCLSA-N 0 0 381.388 1.993 50 30 GDEARN CN(C)S(=O)(=O)c1cccc(NC(=O)CON=C(N)c2ccccc2)c1 ZINC000005295568 570252478 /nfs/dbraw/zinc/25/24/78/570252478.db2.gz DHFYEQMNZOFGFV-UHFFFAOYSA-N 0 0 376.438 1.213 50 30 GDEARN N#Cc1cccc(C(=O)N2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)c1 ZINC000012866868 570269368 /nfs/dbraw/zinc/26/93/68/570269368.db2.gz OPEICWKLHWJZDK-LJQANCHMSA-N 0 0 377.400 1.825 50 30 GDEARN C=CCNc1nc(C(=O)OCC(=O)N2CCN(C(=O)OCC)CC2)cs1 ZINC000005040231 570404447 /nfs/dbraw/zinc/40/44/47/570404447.db2.gz YMNMTIUCMFJFQW-UHFFFAOYSA-N 0 0 382.442 1.199 50 30 GDEARN COc1ccc(F)cc1S(=O)(=O)NCC#CCOc1ccc2c(c1)OCO2 ZINC000090730999 570413459 /nfs/dbraw/zinc/41/34/59/570413459.db2.gz UTMDKKAAPPXINL-UHFFFAOYSA-N 0 0 393.392 1.924 50 30 GDEARN NC(=O)c1ccccc1OCC#CCNS(=O)(=O)Cc1ccc(Cl)cc1 ZINC000090744014 570414644 /nfs/dbraw/zinc/41/46/44/570414644.db2.gz PMJWVZGQUUGNRJ-UHFFFAOYSA-N 0 0 392.864 1.941 50 30 GDEARN CC(=NS(=O)(=O)c1ccc(C)cc1)NCCNS(=O)(=O)c1ccccc1 ZINC000006479830 570447875 /nfs/dbraw/zinc/44/78/75/570447875.db2.gz VKJZVSWATFNXPJ-UHFFFAOYSA-N 0 0 395.506 1.670 50 30 GDEARN C=CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000006510273 570462300 /nfs/dbraw/zinc/46/23/00/570462300.db2.gz QTAODLLGIZFZQK-UHFFFAOYSA-N 0 0 380.466 1.551 50 30 GDEARN N#Cc1ccc(OCC(=O)N2CCN(CC(=O)NCc3ccccc3)CC2)cc1 ZINC000036386910 570658416 /nfs/dbraw/zinc/65/84/16/570658416.db2.gz ZWELLMHKCZZWRK-UHFFFAOYSA-N 0 0 392.459 1.398 50 30 GDEARN C[C@H](NC(=O)c1ccc(NC(=O)CC#N)cc1)c1ccc(S(N)(=O)=O)cc1 ZINC000006948479 570718636 /nfs/dbraw/zinc/71/86/36/570718636.db2.gz PMMNZWBOYBLZHA-LBPRGKRZSA-N 0 0 386.433 1.677 50 30 GDEARN C=C(C)CN1CC[NH+](C[C@H](CC(=O)Nc2cccnc2OC)C(=O)[O-])CC1 ZINC000072405297 570776889 /nfs/dbraw/zinc/77/68/89/570776889.db2.gz QNZCHOHHVQMBEA-HNNXBMFYSA-N 0 0 376.457 1.313 50 30 GDEARN CC(C)(O)C#Cc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1 ZINC000001188080 570791804 /nfs/dbraw/zinc/79/18/04/570791804.db2.gz KVFVAAYYTMWBQF-UHFFFAOYSA-N 0 0 386.473 1.429 50 30 GDEARN Cc1nn(-c2ccccc2)c(Cn2cc(S(=O)(=O)N(C)C)ccc2=O)c1C#N ZINC000011217675 570794674 /nfs/dbraw/zinc/79/46/74/570794674.db2.gz ZXPVQBKWQQSAAL-UHFFFAOYSA-N 0 0 397.460 1.513 50 30 GDEARN CN(C(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)C1(C#N)CCCCC1 ZINC000102592356 570853124 /nfs/dbraw/zinc/85/31/24/570853124.db2.gz JUZSDPPDVCTEBC-GASCZTMLSA-N 0 0 389.452 1.390 50 30 GDEARN N#Cc1c(=O)n(CC(=O)Nc2ccc3c(c2)CCC3)c(=O)n2c1CCCCC2 ZINC000012599296 570885789 /nfs/dbraw/zinc/88/57/89/570885789.db2.gz PERYMKWNECAENO-UHFFFAOYSA-N 0 0 378.432 1.735 50 30 GDEARN COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(N)(=O)=O ZINC000001421110 570998893 /nfs/dbraw/zinc/99/88/93/570998893.db2.gz JRCNUZUYJRHSGZ-UHFFFAOYSA-N 0 0 375.362 1.195 50 30 GDEARN C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@](O)(C(F)(F)F)C2)c1 ZINC000084638152 571028619 /nfs/dbraw/zinc/02/86/19/571028619.db2.gz LVQSKYUNORMMBO-OAHLLOKOSA-N 0 0 392.399 1.680 50 30 GDEARN COc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 ZINC000252622836 571034859 /nfs/dbraw/zinc/03/48/59/571034859.db2.gz ODWJNXUSSZJOJB-UHFFFAOYSA-N 0 0 383.456 1.763 50 30 GDEARN CCCc1nc([C@@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)c2ccccc2)no1 ZINC000084759028 571035802 /nfs/dbraw/zinc/03/58/02/571035802.db2.gz LIVWHTOFGJMVGX-HNNXBMFYSA-N 0 0 380.408 1.493 50 30 GDEARN C=CCNC(=O)c1cc2c(nc3ccccn3c2=O)n(C[C@@H]2CCCO2)c1=N ZINC000100872399 571041762 /nfs/dbraw/zinc/04/17/62/571041762.db2.gz LOHSIOGFECIKPT-ZDUSSCGKSA-N 0 0 379.420 1.223 50 30 GDEARN N#Cc1c(F)cccc1NCCNC(=O)Cn1cc(Br)ccc1=O ZINC000053469244 530692667 /nfs/dbraw/zinc/69/26/67/530692667.db2.gz DZPGYDBDNXSYKJ-UHFFFAOYSA-N 0 0 393.216 1.850 50 30 GDEARN CCC[C@H](C#N)NS(=O)(=O)c1ccc(NS(=O)(=O)CCC)c(F)c1 ZINC000089949402 530808834 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30 GDEARN O=C1N=c2ccc(Br)cc2=C1N/N=C/c1ccccc1OC(F)F ZINC000006884425 204219875 /nfs/dbraw/zinc/21/98/75/204219875.db2.gz IXUUVNOTHSJUDC-DNTJNYDQSA-N 0 0 394.175 1.942 50 30 GDEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCc3ccccn3)CC2)cc1 ZINC000007847865 204253217 /nfs/dbraw/zinc/25/32/17/204253217.db2.gz FBAMLNJYAGSBNP-UHFFFAOYSA-N 0 0 384.461 1.670 50 30 GDEARN COCCN1C(=O)C(=C(C)Nc2cc(Cl)ccc2C#N)C(=O)NC1=S ZINC000007979907 204256041 /nfs/dbraw/zinc/25/60/41/204256041.db2.gz IEZUUFRCPINUOO-UKTHLTGXSA-N 0 0 378.841 1.787 50 30 GDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)[C@H]2Cc3ccccc3O2)CC1 ZINC000007962628 204256679 /nfs/dbraw/zinc/25/66/79/204256679.db2.gz IWXXQNXLPGVFLB-GOSISDBHSA-N 0 0 397.456 1.395 50 30 GDEARN O=S1(=O)C[C@@H]2NC(=S)N(N=Cc3ccc(-c4ccc(F)cc4)o3)[C@@H]2C1 ZINC000008992072 204295970 /nfs/dbraw/zinc/29/59/70/204295970.db2.gz HGSLQQNXUBCLMM-OZRPHMTASA-N 0 0 379.438 1.775 50 30 GDEARN N#Cc1ccsc1NC(=O)CN1C(=O)C(=O)N(CCc2cccs2)C1=O ZINC000009577792 204316742 /nfs/dbraw/zinc/31/67/42/204316742.db2.gz XFODKRSKBJSAHS-UHFFFAOYSA-N 0 0 388.430 1.653 50 30 GDEARN N#Cc1c2n(c(=O)n(CC(=O)NC3c4ccccc4-c4ccccc43)c1=O)CCC2 ZINC000010559513 204337144 /nfs/dbraw/zinc/33/71/44/204337144.db2.gz GOQXWEFBWXHTSC-UHFFFAOYSA-N 0 0 398.422 1.714 50 30 GDEARN CCNC(=O)NC(=O)[C@H](C)OC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1 ZINC000011345766 204345538 /nfs/dbraw/zinc/34/55/38/204345538.db2.gz XNCMBHNLLCXKDR-ZKXNXJMVSA-N 0 0 393.362 1.121 50 30 GDEARN Cn1c(NCc2ccc(NC(=O)c3ccco3)cc2)c(C#N)c(=O)n(C)c1=O ZINC000011607795 204348328 /nfs/dbraw/zinc/34/83/28/204348328.db2.gz HVLIHUDLRIYPGV-UHFFFAOYSA-N 0 0 379.376 1.413 50 30 GDEARN CCOC(=O)c1cc(C)nc2c1c(=O)n(Cc1cccc(C#N)c1)c(=O)n2C ZINC000015867233 204582460 /nfs/dbraw/zinc/58/24/60/204582460.db2.gz GTPDVBZMLHGGIQ-UHFFFAOYSA-N 0 0 378.388 1.500 50 30 GDEARN COc1ccc(NC(=O)CN2C(=O)N[C@@](C)(c3ccc(C#N)cc3)C2=O)cc1 ZINC000036848323 205021181 /nfs/dbraw/zinc/02/11/81/205021181.db2.gz LGDWEAZNYWGPAC-FQEVSTJZSA-N 0 0 378.388 1.973 50 30 GDEARN N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)CNC(=O)c2ccco2)CC1 ZINC000040087125 205051408 /nfs/dbraw/zinc/05/14/08/205051408.db2.gz APBSPDPWOBKESO-UHFFFAOYSA-N 0 0 395.375 1.478 50 30 GDEARN CN(Cc1ccccc1)C(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O ZINC000058184626 205167988 /nfs/dbraw/zinc/16/79/88/205167988.db2.gz BLHVNNLHQUBTSK-NRFANRHFSA-N 0 0 376.416 1.984 50 30 GDEARN Cc1ccccc1CNC(=O)CN1C(=O)N[C@@](C)(c2cccc(C#N)c2)C1=O ZINC000058202363 205168294 /nfs/dbraw/zinc/16/82/94/205168294.db2.gz MOUZFCCSJBVFFJ-NRFANRHFSA-N 0 0 376.416 1.950 50 30 GDEARN COc1ccc2c(c1)[C@@]1(CCN(S(=O)(=O)c3ccc(C#N)cc3)C1)C(=O)N2C ZINC000065249451 205222225 /nfs/dbraw/zinc/22/22/25/205222225.db2.gz WWIZPDTUJDETLZ-FQEVSTJZSA-N 0 0 397.456 1.876 50 30 biogenic GDEARN NC(=O)c1ccccc1OCC#CCNC(=O)c1cc2ccccc2oc1=O ZINC000090610528 205274527 /nfs/dbraw/zinc/27/45/27/205274527.db2.gz GTRXJAQJYQDZJD-UHFFFAOYSA-N 0 0 376.368 1.704 50 30 GDEARN N#Cc1cccc(CN2CCN(Cc3cccnc3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000072421012 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GDEARN C=CCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C)cc1 ZINC000004554126 518880912 /nfs/dbraw/zinc/88/09/12/518880912.db2.gz LKPMEJVBTOXZPB-INIZCTEOSA-N 0 0 393.509 1.347 50 30 GDEARN C=CCn1c(C)nnc1SCC(=O)NC(=O)Nc1ccc2c(c1)OCCO2 ZINC000006649216 519172554 /nfs/dbraw/zinc/17/25/54/519172554.db2.gz FQDIRSFNVWFFTA-UHFFFAOYSA-N 0 0 389.437 1.984 50 30 GDEARN C=CCn1c(SCC(=O)OCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000637392 519228382 /nfs/dbraw/zinc/22/83/82/519228382.db2.gz BDBXJFQXZHNSQU-UHFFFAOYSA-N 0 0 386.433 1.445 50 30 GDEARN CC1(C)CC(=O)C(C(=O)CCCN2C(=O)c3ccccc3C2=O)=C(NCCO)C1 ZINC000100157027 520252159 /nfs/dbraw/zinc/25/21/59/520252159.db2.gz XJNOKPTWONDHPL-UHFFFAOYSA-N 0 0 398.459 1.857 50 30 GDEARN CN1CCN(S(=O)(=O)c2cccc(C(=O)C(C#N)c3ccccn3)c2)CC1 ZINC000036379507 523916303 /nfs/dbraw/zinc/91/63/03/523916303.db2.gz AOCLPPLZCSKADV-QGZVFWFLSA-N 0 0 384.461 1.508 50 30 GDEARN C=CCN1C(=O)c2ccc(C(=O)NCc3cccnc3-n3cccn3)cc2C1=O ZINC000024590248 526410987 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OEYNQTYMIKARMX-LKBKRTOSSA-N 0 0 396.490 1.476 50 30 GDEARN CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCC[C@@H]1CO)C(C)C ZINC000003871391 570701979 /nfs/dbraw/zinc/70/19/79/570701979.db2.gz XJLATMLVMSFZBN-INMHGKMJSA-N 0 0 385.505 1.203 50 30 in-vivo GDEARN CCN(CC)C(=O)N1CCN(C[C@@H](C#N)[C@@H](O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000058295564 570724981 /nfs/dbraw/zinc/72/49/81/570724981.db2.gz YVOMPJPAHTXXST-AEFFLSMTSA-N 0 0 389.456 1.847 50 30 GDEARN C[C@@]1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)N2CCc3sccc3C2)C1=O ZINC000021956510 570775237 /nfs/dbraw/zinc/77/52/37/570775237.db2.gz XVLIXZKXVJVPFD-FQEVSTJZSA-N 0 0 394.456 1.972 50 30 GDEARN C=CCNC(=O)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1 ZINC000004519183 570828172 /nfs/dbraw/zinc/82/81/72/570828172.db2.gz WEEQSRMYQKPMTN-OAHLLOKOSA-N 0 0 380.397 1.352 50 30 GDEARN C=CCN(C)C(=O)c1ccc(S(=O)(=O)N(C)Cc2cn(C)nc2C)cc1 ZINC000091663879 570984795 /nfs/dbraw/zinc/98/47/95/570984795.db2.gz HHMIFXKDGOIZPN-UHFFFAOYSA-N 0 0 376.482 1.807 50 30 GDEARN C=CCn1cc([C@H]2CC(=O)Nc3cc(NS(C)(=O)=O)c(OC)cc32)cn1 ZINC000065386731 571000259 /nfs/dbraw/zinc/00/02/59/571000259.db2.gz GMHQQBUVFIYTGI-GFCCVEGCSA-N 0 0 376.438 1.923 50 30 GDEARN N#C[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NCCn3ccnc3)c2)C1 ZINC000097674410 231003110 /nfs/dbraw/zinc/00/31/10/231003110.db2.gz IUBPULCLECONBW-OAHLLOKOSA-N 0 0 387.465 1.237 50 30 GDEARN COc1ccc([C@@H]2NC3=C(CCC3)[C@]3(C#N)C4(NC(=N)[C@]23C#N)OCCO4)cc1 ZINC000245313081 231040571 /nfs/dbraw/zinc/04/05/71/231040571.db2.gz ZSCAYYQXWLJZGW-IHPCNDPISA-N 0 0 391.431 1.869 50 30 GDEARN C=CCn1c(SCC(=O)NCC(=O)OC)nc2sc(C)c(C)c2c1=O ZINC000003313749 530533794 /nfs/dbraw/zinc/53/37/94/530533794.db2.gz BOEKIKQHOJGCRX-UHFFFAOYSA-N 0 0 381.479 1.642 50 30 GDEARN Cc1ccccc1N=NCCn1c(Br)nc2c1c(=O)[nH]c(=O)n2C ZINC000004730552 530536808 /nfs/dbraw/zinc/53/68/08/530536808.db2.gz ZTFZGWSTZLDEDN-REZTVBANSA-N 0 0 391.229 1.592 50 30 GDEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000005203383 530538411 /nfs/dbraw/zinc/53/84/11/530538411.db2.gz NQFNXSUYPAZGEZ-OJVXUPTESA-N 0 0 388.898 1.583 50 30 GDEARN COc1ccc(CN2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000006659804 530541898 /nfs/dbraw/zinc/54/18/98/530541898.db2.gz SIRDEVPDGRVMSU-IAOFPLEJSA-N 0 0 379.463 1.206 50 30 GDEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1ccc(OC)cc1 ZINC000004291671 206227257 /nfs/dbraw/zinc/22/72/57/206227257.db2.gz FCFGYRMIYBGNIH-MRXNPFEDSA-N 0 0 397.431 1.653 50 30 GDEARN C=CCNC(=O)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(C)cc1 ZINC000004519000 206227622 /nfs/dbraw/zinc/22/76/22/206227622.db2.gz CISNXKUHGWGABO-INIZCTEOSA-N 0 0 376.434 1.521 50 30 GDEARN C#CCOc1c(I)cc(NNC(N)=S)cc1OC ZINC000005357474 206228530 /nfs/dbraw/zinc/22/85/30/206228530.db2.gz CKTOCLGKRLVONY-UHFFFAOYSA-N 0 0 377.207 1.472 50 30 GDEARN C=CCn1cnnc1SCC(=O)N([C@@H]1CCS(=O)(=O)C1)C1CCCCC1 ZINC000008428429 206243785 /nfs/dbraw/zinc/24/37/85/206243785.db2.gz PQZNNRWWKZFUDT-OAHLLOKOSA-N 0 0 398.554 1.905 50 30 GDEARN C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc(C)c2)n(C)c1=O ZINC000010334997 206244953 /nfs/dbraw/zinc/24/49/53/206244953.db2.gz MWCVBAIMZRPDSL-UHFFFAOYSA-N 0 0 378.436 1.787 50 30 GDEARN C=CCN1C(=O)/C(=C/c2cc3c(cc2Br)OCO3)C(=O)NC1=S ZINC000000670028 206248485 /nfs/dbraw/zinc/24/84/85/206248485.db2.gz HNAUBMBVHGGRJT-RUDMXATFSA-N 0 0 395.234 1.991 50 30 GDEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CCC(=O)NCCOC)c1C ZINC000021807278 206252084 /nfs/dbraw/zinc/25/20/84/206252084.db2.gz BWQGRIVXMABCMM-UHFFFAOYSA-N 0 0 395.463 1.748 50 30 GDEARN Cc1ccc(S(=O)(=O)N=C2NCN(c3cccc([N+](=O)[O-])c3)CN2)cc1 ZINC000001057814 206346734 /nfs/dbraw/zinc/34/67/34/206346734.db2.gz FBHONMBJNQPBSR-UHFFFAOYSA-N 0 0 375.410 1.562 50 30 GDEARN CON(S(=O)(=O)c1ccccc1C#N)S(=O)(=O)c1ccccc1C#N ZINC000001428451 206381004 /nfs/dbraw/zinc/38/10/04/206381004.db2.gz KEHKMPKYOQDMEJ-UHFFFAOYSA-N 0 0 377.403 1.371 50 30 GDEARN N#C/C(C(N)=O)=c1/s/c(=C/c2ccc(Cl)cc2)c(=O)n1-c1ccccc1 ZINC000004523358 206526701 /nfs/dbraw/zinc/52/67/01/206526701.db2.gz IEADYFUHIUNAEP-HCTQZPTISA-N 0 0 381.844 1.541 50 30 GDEARN Cn1c2ccccc2n(CCC(=O)NCCCCCc2[nH]nc(N)c2C#N)c1=O ZINC000012575983 206915185 /nfs/dbraw/zinc/91/51/85/206915185.db2.gz ITVYMMGPGFZYMN-UHFFFAOYSA-N 0 0 395.467 1.436 50 30 GDEARN CCCCn1nc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)ccc1=O ZINC000023437241 207277905 /nfs/dbraw/zinc/27/79/05/207277905.db2.gz JSKJEBJBXMRMQC-UHFFFAOYSA-N 0 0 379.464 1.873 50 30 GDEARN CN(CC(=O)Nc1ccc(F)c([N+](=O)[O-])c1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000024933376 207297631 /nfs/dbraw/zinc/29/76/31/207297631.db2.gz GJOJHFZGCUOAHT-UHFFFAOYSA-N 0 0 392.368 1.865 50 30 GDEARN N#Cc1ccccc1S(=O)(=O)N1CCN(Cn2c3ccccc3[nH]c2=O)CC1 ZINC000025665749 207305650 /nfs/dbraw/zinc/30/56/50/207305650.db2.gz LURDUWFCZTZKBI-UHFFFAOYSA-N 0 0 397.460 1.165 50 30 GDEARN Cc1cc(N2CCN(C(=O)COc3ccccc3C#N)CC2)n2ncnc2n1 ZINC000030585294 207372509 /nfs/dbraw/zinc/37/25/09/207372509.db2.gz WUIHZQZVJODUIR-UHFFFAOYSA-N 0 0 377.408 1.032 50 30 GDEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnnn3C(C)(C)C)CC2)o1 ZINC000031917533 207389789 /nfs/dbraw/zinc/38/97/89/207389789.db2.gz XQDIVPMCXQFPRR-UHFFFAOYSA-N 0 0 390.473 1.037 50 30 GDEARN Cc1ccc(CC(=O)N2CCN(S(=O)(=O)c3ccccc3C#N)CC2)cn1 ZINC000040150841 207585688 /nfs/dbraw/zinc/58/56/88/207585688.db2.gz ZYQZVRPEFTVXJM-UHFFFAOYSA-N 0 0 384.461 1.337 50 30 GDEARN Cc1nc(C)c(CC(=O)N2CC(=O)N(c3ccc(C#N)cc3)C[C@@H]2C)c(=O)[nH]1 ZINC000091651296 136176826 /nfs/dbraw/zinc/17/68/26/136176826.db2.gz JPSPCXIHLNPELH-LBPRGKRZSA-N 0 0 379.420 1.065 50 30 GDEARN N#Cc1ccc(C(=O)NCC(=O)Nc2ccccc2N2CCC(O)CC2)cc1 ZINC000095944202 136182602 /nfs/dbraw/zinc/18/26/02/136182602.db2.gz FZIZSQATODLQDX-UHFFFAOYSA-N 0 0 378.432 1.888 50 30 GDEARN N#Cc1nccnc1N1CCC(CNC(=O)C(=O)NCc2ccc(F)cc2)CC1 ZINC000206607415 136199385 /nfs/dbraw/zinc/19/93/85/136199385.db2.gz CJOKONQEDVBHJB-UHFFFAOYSA-N 0 0 396.426 1.136 50 30 GDEARN C=CCN(C(=O)c1cn(Cc2ccc(F)cc2)nn1)[C@@H]1CCS(=O)(=O)C1 ZINC000011816853 518740478 /nfs/dbraw/zinc/74/04/78/518740478.db2.gz FKIXIVRTNVYPOQ-OAHLLOKOSA-N 0 0 378.429 1.281 50 30 GDEARN C=CCN(CC=C)C(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCO3)C1=O ZINC000006393144 518761777 /nfs/dbraw/zinc/76/17/77/518761777.db2.gz HLOQBELPJPLKHM-FQEVSTJZSA-N 0 0 385.420 1.425 50 30 GDEARN C=CCN(Cc1nc2sc(C)c(C)c2c(=O)[nH]1)C[C@@H](O)CN1CCOCC1 ZINC000036207075 518801104 /nfs/dbraw/zinc/80/11/04/518801104.db2.gz PFTKWUSIJWRSEL-HNNXBMFYSA-N 0 0 392.525 1.283 50 30 GDEARN CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@@](C)(C#N)C(C)C)cc1 ZINC000005913898 520051325 /nfs/dbraw/zinc/05/13/25/520051325.db2.gz QRMONVFZBRXEGB-KRWDZBQOSA-N 0 0 381.454 1.196 50 30 GDEARN CCC/N=C1\NC(=O)C(CC(=O)NCCc2ccc(OC)c(OC)c2)S1 ZINC000005870223 521659466 /nfs/dbraw/zinc/65/94/66/521659466.db2.gz TVFYVXHOWLXWPD-OAHLLOKOSA-N 0 0 379.482 1.750 50 30 GDEARN COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCCN2CCOCC2)ccc1O ZINC000017918674 522918101 /nfs/dbraw/zinc/91/81/01/522918101.db2.gz SQGCZGRKPBUETE-GOSISDBHSA-N 0 0 390.436 1.408 50 30 GDEARN N#CC=C([O-])[NH+]=C1S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000013557425 526441921 /nfs/dbraw/zinc/44/19/21/526441921.db2.gz DZYXNEVBKZRMIB-CUWSIIEESA-N 0 0 381.454 1.379 50 30 GDEARN N#CCSc1ccccc1NC(=O)CN1C(=O)C(=O)N(C2CCCC2)C1=O ZINC000005628704 526478056 /nfs/dbraw/zinc/47/80/56/526478056.db2.gz LBYKADWMZUENCT-UHFFFAOYSA-N 0 0 386.433 1.974 50 30 GDEARN C=CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(C(=O)OC)cc2)cc1 ZINC000008156476 526671797 /nfs/dbraw/zinc/67/17/97/526671797.db2.gz UZTIRGOHXKIQHU-UHFFFAOYSA-N 0 0 388.445 1.868 50 30 GDEARN NC(=NS(=O)(=O)c1ccc(F)cc1)N1CCN(Cc2ccccc2)CC1 ZINC000013366848 526812547 /nfs/dbraw/zinc/81/25/47/526812547.db2.gz OBXPDWFOVXESPC-UHFFFAOYSA-N 0 0 376.457 1.647 50 30 GDEARN Cn1ccnc1SCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000006370265 527447922 /nfs/dbraw/zinc/44/79/22/527447922.db2.gz SUNOPVVCWACHNS-UHFFFAOYSA-N 0 0 393.494 1.622 50 30 GDEARN C#CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1C/C=C/c1ccccc1OC ZINC000015077563 570246653 /nfs/dbraw/zinc/24/66/53/570246653.db2.gz NVIICDGTTLDVSX-LHUXKHBRSA-N 0 0 381.476 1.547 50 30 GDEARN O=C(COc1ccc(/C=N/N2C(=O)c3ccccc3C2=O)cc1)N1CCOCC1 ZINC000001160951 570251665 /nfs/dbraw/zinc/25/16/65/570251665.db2.gz SCZOSWJLEIMNMM-LPYMAVHISA-N 0 0 393.399 1.554 50 30 GDEARN N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)CCc2nc(Cl)n[nH]2)cc1 ZINC000223716918 570324732 /nfs/dbraw/zinc/32/47/32/570324732.db2.gz OCKGGMVGFAMZLZ-ZIAGYGMSSA-N 0 0 375.816 1.615 50 30 GDEARN Cc1cc(C)n2nc(C(=O)OCC(=O)N(CCC#N)c3ccc(F)cc3)nc2n1 ZINC000023078179 570342980 /nfs/dbraw/zinc/34/29/80/570342980.db2.gz NSVRTHQDOCXOSB-UHFFFAOYSA-N 0 0 396.382 1.984 50 30 GDEARN CC(O)=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@@H]1c1ccc(F)cc1 ZINC000005062178 570427487 /nfs/dbraw/zinc/42/74/87/570427487.db2.gz BLHJXZUEGUTMTK-MRXNPFEDSA-N 0 0 390.392 1.962 50 30 GDEARN N#Cc1ccc(CN2CCN(C(=O)c3cccc(-n4cncn4)c3)CC2=O)cc1 ZINC000072297329 570504147 /nfs/dbraw/zinc/50/41/47/570504147.db2.gz CSZKZRXTPBIZPC-UHFFFAOYSA-N 0 0 386.415 1.624 50 30 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C=CCNC(=O)c1cccc(S(=O)(=O)NCCN2CCc3ccccc32)c1 ZINC000095377389 518938484 /nfs/dbraw/zinc/93/84/84/518938484.db2.gz IPUXVUBOBUJGAE-UHFFFAOYSA-N 0 0 385.489 1.943 50 30 GDEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1cccc(OC)c1OC ZINC000057531418 518972794 /nfs/dbraw/zinc/97/27/94/518972794.db2.gz MJQOGDIFBFERHM-CQSZACIVSA-N 0 0 399.403 1.641 50 30 GDEARN C=CCn1c(=O)c(N2CCN(C(=O)Cc3cccs3)CC2)nc2cccnc21 ZINC000065113333 519155265 /nfs/dbraw/zinc/15/52/65/519155265.db2.gz QTRTWBKWODOKPB-UHFFFAOYSA-N 0 0 395.488 1.930 50 30 GDEARN C=CCn1c(CN2CCOCC2)nnc1SCc1nc2ccccc2c(=O)[nH]1 ZINC000012379152 519180336 /nfs/dbraw/zinc/18/03/36/519180336.db2.gz KCECWCSPVQMGMS-UHFFFAOYSA-N 0 0 398.492 1.825 50 30 GDEARN C=CCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)NC[C@@H]2CCCO2)c1=N ZINC000100627494 519272651 /nfs/dbraw/zinc/27/26/51/519272651.db2.gz IXWYSTWXKSJORE-AWEZNQCLSA-N 0 0 393.447 1.532 50 30 GDEARN C=CCn1nc(C(=O)[O-])c2c1CC[C@H]([NH2+]Cc1nc3ccccc3c(=O)[nH]1)C2 ZINC000067849895 519288627 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N#Cc1ccc(OC[C@@H](O)Cn2cnc3c(cnn3-c3ccccc3)c2=O)cc1 ZINC000008706015 221050602 /nfs/dbraw/zinc/05/06/02/221050602.db2.gz IBQHWBGQDXCXEY-KRWDZBQOSA-N 0 0 387.399 1.894 50 30 GDEARN CCn1cc(C#N)c(=O)n(CC(=O)N(C)Cc2c(F)cccc2Cl)c1=O ZINC000008705701 221050732 /nfs/dbraw/zinc/05/07/32/221050732.db2.gz OBRXTRCBAWDDSA-UHFFFAOYSA-N 0 0 378.791 1.353 50 30 GDEARN CCCc1cc(N2CCN(C(=O)c3cccc(C#N)c3)CC2)nc2nncn21 ZINC000065312068 136163337 /nfs/dbraw/zinc/16/33/37/136163337.db2.gz YCAQSYXVMBLMIP-UHFFFAOYSA-N 0 0 375.436 1.911 50 30 GDEARN N#Cc1ccc(N2CCN(CCCOc3ccc(C(N)=O)cc3)CC2=O)cc1 ZINC000091808322 136177197 /nfs/dbraw/zinc/17/71/97/136177197.db2.gz XSOSBSJSVNTJBH-UHFFFAOYSA-N 0 0 378.432 1.775 50 30 GDEARN N#CC1(NC(=O)CN2C[C@H](C(=O)N3CCOCC3)Oc3ccccc32)CCCC1 ZINC000008406174 136195511 /nfs/dbraw/zinc/19/55/11/136195511.db2.gz SPVLLROJLJRUEU-GOSISDBHSA-N 0 0 398.463 1.065 50 30 GDEARN C/C(CCc1ccc2c(c1)OCO2)=N\NC(=N)S[C@H]1CC(=O)N(C)C1=O ZINC000100565527 518474850 /nfs/dbraw/zinc/47/48/50/518474850.db2.gz IFNPXBPOYDATLJ-FVOVHSBVSA-N 0 0 376.438 1.739 50 30 GDEARN C=CCNC(=O)[C@@H](NC(=O)c1cccc(C)c1)C1CCN(C(=O)COC)CC1 ZINC000036212124 518917055 /nfs/dbraw/zinc/91/70/55/518917055.db2.gz AEQZJMZYWVXBOB-IBGZPJMESA-N 0 0 387.480 1.281 50 30 GDEARN C=CCc1cc(OC)ccc1OC[C@@H](O)CN1CCN(C(=O)OCC)CC1 ZINC000019867587 519133020 /nfs/dbraw/zinc/13/30/20/519133020.db2.gz JZJPAFXYIZNZMS-KRWDZBQOSA-N 0 0 378.469 1.938 50 30 GDEARN C=CCn1c(=O)c2c(ncn2CC(=O)OCC)n(-c2cccc(OC)c2)c1=O ZINC000037559091 519155925 /nfs/dbraw/zinc/15/59/25/519155925.db2.gz UGIQOCBFGVQMHP-UHFFFAOYSA-N 0 0 384.392 1.107 50 30 GDEARN C=CCn1c(SCC(=O)N2CCC(C(N)=O)CC2)nnc1-c1ccccc1 ZINC000004286233 519200919 /nfs/dbraw/zinc/20/09/19/519200919.db2.gz IHWBEKSUZMNPET-UHFFFAOYSA-N 0 0 385.493 1.947 50 30 GDEARN CCCCN1CCN([C@H](C(=O)N2CCC(C#N)CC2)c2ccccc2)C(=O)C1=O ZINC000077377435 520590024 /nfs/dbraw/zinc/59/00/24/520590024.db2.gz NJEZLDVKAGTPJB-IBGZPJMESA-N 0 0 396.491 1.961 50 30 GDEARN CCOC(=O)c1c2c(sc1NC=C1C(=O)NC(=S)NC1=O)CCCC2 ZINC000100772789 521414440 /nfs/dbraw/zinc/41/44/40/521414440.db2.gz FLTAYTNYIJTVMG-REZTVBANSA-N 0 0 379.463 1.653 50 30 GDEARN N#C[C@H]1CCCN(S(=O)(=O)c2cccc(C(=O)N3CCSCC3)c2)C1 ZINC000095364176 526513876 /nfs/dbraw/zinc/51/38/76/526513876.db2.gz ULUGJIJAROMTBB-CQSZACIVSA-N 0 0 379.507 1.800 50 30 GDEARN NC(=O)CN1c2ccccc2[C@](O)(CC(=O)C=CC=Cc2ccccc2)C1=O ZINC000013124858 526885658 /nfs/dbraw/zinc/88/56/58/526885658.db2.gz PQZYANFNYHRHDF-HUOCVJSJSA-N 0 0 376.412 1.935 50 30 GDEARN O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NC[C@H]2CCCO2)CC1 ZINC000006334857 527274844 /nfs/dbraw/zinc/27/48/44/527274844.db2.gz JTNBPEWEDPZTAX-CQSZACIVSA-N 0 0 387.502 1.597 50 30 GDEARN Cc1c(F)cc(C#N)cc1NC(=O)NCCS(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000048331451 570238463 /nfs/dbraw/zinc/23/84/63/570238463.db2.gz UXMIXCXWYZJAAU-VXGBXAGGSA-N 0 0 398.460 1.566 50 30 GDEARN N#Cc1ccccc1S(=O)(=O)N1CCc2c(nc(-c3ccccn3)[nH]c2=O)C1 ZINC000072140267 570312150 /nfs/dbraw/zinc/31/21/50/570312150.db2.gz DKTDJTOKGWRCOU-UHFFFAOYSA-N 0 0 393.428 1.451 50 30 GDEARN Cc1cc(C)n2nc(C(=O)N3CCC[C@@H](Oc4cc(C#N)ccn4)C3)nc2n1 ZINC000575613783 570339624 /nfs/dbraw/zinc/33/96/24/570339624.db2.gz UDYLEPFYHZSFKN-OAHLLOKOSA-N 0 0 377.408 1.691 50 30 GDEARN CSCC[C@@H](C(=O)ONC(=N)c1ccccn1)N1C(=O)c2ccccc2C1=O ZINC000253414952 570420362 /nfs/dbraw/zinc/42/03/62/570420362.db2.gz ZECGHQWCCJHPLK-HNNXBMFYSA-N 0 0 398.444 1.663 50 30 GDEARN CN(Cc1cc[nH]n1)S(=O)(=O)c1c[nH]c(C(=O)NC2(C#N)CCCC2)c1 ZINC000521396898 570458092 /nfs/dbraw/zinc/45/80/92/570458092.db2.gz XYQCLDGQPJXLGJ-UHFFFAOYSA-N 0 0 376.442 1.125 50 30 GDEARN C=CCNC(=S)Nc1cccc(NC(=O)C[C@H]([NH2+]CCCOC)C(=O)[O-])c1 ZINC000005258989 570528231 /nfs/dbraw/zinc/52/82/31/570528231.db2.gz FAKMGPZISPGCOC-HNNXBMFYSA-N 0 0 394.497 1.567 50 30 GDEARN N#Cc1ccc(N2CC[C@H](N3CCC(OCCN4CCOCC4)CC3)C2=O)cc1 ZINC000072309403 570531521 /nfs/dbraw/zinc/53/15/21/570531521.db2.gz CUCHIHQJJPYIQB-NRFANRHFSA-N 0 0 398.507 1.477 50 30 GDEARN N#Cc1ccc(C(=O)N2CCN(c3nc(CN4CCOCC4)cs3)CC2)cc1 ZINC000065200402 570726957 /nfs/dbraw/zinc/72/69/57/570726957.db2.gz QEGSFUMHLSITEO-UHFFFAOYSA-N 0 0 397.504 1.809 50 30 GDEARN CC(C)OCCCNC(=O)[C@@H](C#N)C(=O)[C@H]1CSCN1C(=O)C1CCCC1 ZINC000101441680 570823708 /nfs/dbraw/zinc/82/37/08/570823708.db2.gz RUYDZIOQQBEQHI-JKSUJKDBSA-N 0 0 395.525 1.718 50 30 GDEARN C=CCN1C(=O)c2c(C(=O)OC)ncn2C[C@]1(C)C(=O)NCc1ccc(C)cc1 ZINC000033266079 570884240 /nfs/dbraw/zinc/88/42/40/570884240.db2.gz ZXTXGTNCDFKMCG-OAQYLSRUSA-N 0 0 396.447 1.695 50 30 GDEARN C#CCNS(=O)(=O)c1ccc(C(=O)NCc2ccc(NC(N)=O)cc2)cc1 ZINC000032899207 570893151 /nfs/dbraw/zinc/89/31/51/570893151.db2.gz PVOMREAKVSJKAP-UHFFFAOYSA-N 0 0 386.433 1.019 50 30 GDEARN Cc1nn(Cc2ccccc2)c(C)c1CNc1c(C#N)c(=O)n(C)c(=O)n1C ZINC000012752326 571005495 /nfs/dbraw/zinc/00/54/95/571005495.db2.gz LZUUDSIXVHTAHO-UHFFFAOYSA-N 0 0 378.436 1.429 50 30 GDEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1)[C@H]1CCCO1 ZINC000245326459 231040523 /nfs/dbraw/zinc/04/05/23/231040523.db2.gz KJMURJPPQJAGSV-BSYAPOIXSA-N 0 0 384.454 1.606 50 30 GDEARN N=C(CS(=O)(=O)c1ccccc1)NOS(=O)(=O)c1ccc(F)cc1F ZINC000004300338 530536268 /nfs/dbraw/zinc/53/62/68/530536268.db2.gz HYIRUKAVLZCHQJ-UHFFFAOYSA-N 0 0 390.389 1.416 50 30 GDEARN N#CCCN(CCC#N)C(=O)CSc1nnc(NC[C@H]2CCCO2)s1 ZINC000013011149 530558352 /nfs/dbraw/zinc/55/83/52/530558352.db2.gz YYAGNGIETWGVNY-GFCCVEGCSA-N 0 0 380.499 1.877 50 30 GDEARN C=CCNC(=S)NNc1ccc(S(=O)(=O)N2C[C@H](C)C[C@H](C)C2)cn1 ZINC000013096936 530558431 /nfs/dbraw/zinc/55/84/31/530558431.db2.gz IPPNWMWGWKQYAE-BETUJISGSA-N 0 0 383.543 1.725 50 30 GDEARN C=CCn1c(=O)c2c(nc3n2CCN3c2cc(Cl)ccc2OC)n(C)c1=O ZINC000004945158 206228836 /nfs/dbraw/zinc/22/88/36/206228836.db2.gz BPYHDSKJCDSAKQ-UHFFFAOYSA-N 0 0 387.827 1.896 50 30 GDEARN C=CCNC(=S)Nc1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1 ZINC000007140961 206230862 /nfs/dbraw/zinc/23/08/62/206230862.db2.gz HZBIAYLAOXVIES-UHFFFAOYSA-N 0 0 375.903 1.833 50 30 GDEARN C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000000806240 206248816 /nfs/dbraw/zinc/24/88/16/206248816.db2.gz OWACTENSYQLHRJ-UHFFFAOYSA-N 0 0 388.449 1.919 50 30 GDEARN C=CCNC(=S)N1CCNC(=O)[C@@H]1CC(=O)Nc1ccc(OCC)cc1 ZINC000002347976 206250447 /nfs/dbraw/zinc/25/04/47/206250447.db2.gz KJAYZYWDXFULDV-HNNXBMFYSA-N 0 0 376.482 1.275 50 30 GDEARN CCn1c2ccc(S(=O)(=O)N3CCCCC3)cc2nc1Cn1cnc(C#N)n1 ZINC000014143868 207011667 /nfs/dbraw/zinc/01/16/67/207011667.db2.gz PCEDJJXUDXXNRS-UHFFFAOYSA-N 0 0 399.480 1.742 50 30 GDEARN Cc1sc(NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)c(C#N)c1C ZINC000022379496 207252432 /nfs/dbraw/zinc/25/24/32/207252432.db2.gz NIEUBXRHJZVGLM-NSHDSACASA-N 0 0 394.478 1.341 50 30 GDEARN CCOc1cc(C#N)ccc1OCC(=O)N1CCN(CC(=O)NC(C)C)CC1 ZINC000036383867 207527440 /nfs/dbraw/zinc/52/74/40/207527440.db2.gz RMEUGXAXUYQOPE-UHFFFAOYSA-N 0 0 388.468 1.005 50 30 GDEARN CCO[C@H]1C[C@@H](NC(=O)CS(=O)(=O)Cc2ccc(C#N)cc2)C12CCC2 ZINC000078874399 208066732 /nfs/dbraw/zinc/06/67/32/208066732.db2.gz AJRUJAPTBWXYHI-SJORKVTESA-N 0 0 376.478 1.937 50 30 GDEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N[C@H](CO)Cc1ccccc1 ZINC000089522494 208103793 /nfs/dbraw/zinc/10/37/93/208103793.db2.gz SHDPWFVTFKOOEQ-SFHVURJKSA-N 0 0 377.448 1.870 50 30 GDEARN COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1ccccc1C#N)CC2 ZINC000091434090 208116207 /nfs/dbraw/zinc/11/62/07/208116207.db2.gz MHYOVCUYQWTJBO-UHFFFAOYSA-N 0 0 393.447 1.444 50 30 GDEARN CN(C)C(=O)N1CCCn2nc(CNC(=O)Nc3cccc(C#N)c3)cc2C1 ZINC000095380914 208172875 /nfs/dbraw/zinc/17/28/75/208172875.db2.gz ZJDGCSRGJCRORW-UHFFFAOYSA-N 0 0 381.440 1.964 50 30 GDEARN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21 ZINC000004026882 208533154 /nfs/dbraw/zinc/53/31/54/208533154.db2.gz KMNBBSBGRHKGJN-LXGFNABISA-N 0 0 379.416 1.424 50 30 biogenic GDEARN N#Cc1cc2c(nc1N1CCN(Cc3oc(CO)cc(=O)c3O)CC1)CCCC2 ZINC000071279137 136165493 /nfs/dbraw/zinc/16/54/93/136165493.db2.gz JQZHKZMAPJOHIX-UHFFFAOYSA-N 0 0 396.447 1.305 50 30 GDEARN CC(=O)c1c(C)nn(CC(=O)N2CCN(c3ccccc3C#N)C(=O)C2)c1C ZINC000082099040 136173588 /nfs/dbraw/zinc/17/35/88/136173588.db2.gz NBEOMFQKXKPDII-UHFFFAOYSA-N 0 0 379.420 1.450 50 30 GDEARN C=C(C)Cn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000000633029 518641212 /nfs/dbraw/zinc/64/12/12/518641212.db2.gz LKQOTIJYWBIZHW-UHFFFAOYSA-N 0 0 385.449 1.730 50 30 GDEARN C=CCNC(=O)c1cc2c(nc3ccccn3c2=O)n(CCCOCC)c1=N ZINC000100628058 518932496 /nfs/dbraw/zinc/93/24/96/518932496.db2.gz XRRZIAKSHCMFOH-UHFFFAOYSA-N 0 0 381.436 1.471 50 30 GDEARN C=CCn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccc(C(N)=O)cc2)n(C)c1=O ZINC000072233889 519157064 /nfs/dbraw/zinc/15/70/64/519157064.db2.gz DIFWCNSAVOJJDS-UHFFFAOYSA-N 0 0 392.419 1.040 50 30 GDEARN C=CCn1c2nc3ccc(C)cn3c(=O)c2cc(C(=O)NC[C@H]2CCCO2)c1=N ZINC000100627503 519272495 /nfs/dbraw/zinc/27/24/95/519272495.db2.gz CHPZDRFCTSTCFO-CQSZACIVSA-N 0 0 393.447 1.532 50 30 GDEARN CNC(=O)c1nnn(N=Cc2ccc(OC)cc2)c1OCC(=O)c1ccccc1 ZINC000033337982 521928912 /nfs/dbraw/zinc/92/89/12/521928912.db2.gz RDWFKSNYNVXPHA-UUYOSTAYSA-N 0 0 393.403 1.790 50 30 GDEARN CN(C)c1nc(N=NCc2cc(Cl)ccc2O)nc(N2CCOCC2)n1 ZINC000004402300 522327427 /nfs/dbraw/zinc/32/74/27/522327427.db2.gz HCWQYCKCOYGCGQ-VCHYOVAHSA-N 0 0 377.836 1.579 50 30 GDEARN COc1ccc(/C(C)=N/OCc2nc3c4cnn(C)c4ncn3n2)cc1OC ZINC000005085398 523364332 /nfs/dbraw/zinc/36/43/32/523364332.db2.gz DWKSSFJVMMJXHQ-FOKLQQMPSA-N 0 0 381.396 1.969 50 30 GDEARN COc1ccc(C(=N)NOC(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC ZINC000005065484 523366273 /nfs/dbraw/zinc/36/62/73/523366273.db2.gz UWBUAAAJJODTOL-UHFFFAOYSA-N 0 0 397.387 1.554 50 30 GDEARN CN1C(=NC(=O)Cc2c(F)cccc2Cl)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000013655514 523670669 /nfs/dbraw/zinc/67/06/69/523670669.db2.gz IZDADYFMWDYYRX-PDXPXHEVSA-N 0 0 376.862 1.748 50 30 GDEARN Cc1ccc(Cn2c(=O)c3c(nc(N=NCc4ccco4)n3C)n(C)c2=O)cc1 ZINC000005026545 524763091 /nfs/dbraw/zinc/76/30/91/524763091.db2.gz KLMXBGYSBPSXAJ-SRZZPIQSSA-N 0 0 392.419 1.829 50 30 GDEARN COc1ccc2c(c1)/C(=N/NS(=O)(=O)c1ccc(NC(C)=O)cc1)C(=O)N2 ZINC000017079249 525506561 /nfs/dbraw/zinc/50/65/61/525506561.db2.gz PYMJXNDHBQRPLI-UHFFFAOYSA-N 0 0 388.405 1.288 50 30 GDEARN Cc1ccc(S(=O)(=O)O[C@H]2C[C@H](CO)N(C(=O)c3ccccc3)C2)cc1 ZINC000098087593 525625438 /nfs/dbraw/zinc/62/54/38/525625438.db2.gz VHWRGWIUEDQGEA-SJORKVTESA-N 0 0 375.446 1.976 50 30 GDEARN C[C@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NC1(C#N)CCCCC1 ZINC000005754856 525884779 /nfs/dbraw/zinc/88/47/79/525884779.db2.gz TVCBILHURGPKFN-ZDUSSCGKSA-N 0 0 382.420 1.740 50 30 GDEARN Oc1cccc(C=NN=c2cc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1 ZINC000004119293 526356395 /nfs/dbraw/zinc/35/63/95/526356395.db2.gz FIURPTDRHKSEQS-XSFVSMFZSA-N 0 0 384.440 1.301 50 30 GDEARN N#Cc1c(NC(=O)COC(=O)CNC(=O)C2CC2)sc2c1CCCCC2 ZINC000047838594 570215773 /nfs/dbraw/zinc/21/57/73/570215773.db2.gz KSWHYMUKEHZPGO-UHFFFAOYSA-N 0 0 375.450 1.897 50 30 GDEARN CC(C)[C@](C)(C#N)NC(=O)[C@H](C)OC(=O)CCc1nc(=O)c2ccccc2n1C ZINC000021172759 570288868 /nfs/dbraw/zinc/28/88/68/570288868.db2.gz OXQGFUPKLJJNCC-QKKBWIMNSA-N 0 0 398.463 1.852 50 30 GDEARN COC(=O)/C=C1/S/C(=N\c2c(C)n(C)n(-c3ccccc3)c2=O)N(C)C1=O ZINC000004682457 570393042 /nfs/dbraw/zinc/39/30/42/570393042.db2.gz OCOJOKYNADKORT-JORZPGEESA-N 0 0 386.433 1.734 50 30 GDEARN C#CCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)CCC1 ZINC000005030586 570400724 /nfs/dbraw/zinc/40/07/24/570400724.db2.gz IQAUCJFRQSVXPY-QFIPXVFZSA-N 0 0 392.411 1.675 50 30 GDEARN C=C(C)Cn1c(=O)c2c(nc3n2CCN3c2cc(OC)ccc2OC)n(C)c1=O ZINC000005252118 570529343 /nfs/dbraw/zinc/52/93/43/570529343.db2.gz JFSFEXRMLHMQON-UHFFFAOYSA-N 0 0 397.435 1.642 50 30 GDEARN N#Cc1cccnc1N1CC[NH+]([C@H](C(=O)[O-])c2c[nH]c3cc(CO)ccc32)CC1 ZINC000036360849 570643228 /nfs/dbraw/zinc/64/32/28/570643228.db2.gz FYDOMJGCNFJHDM-IBGZPJMESA-N 0 0 391.431 1.875 50 30 GDEARN N#Cc1cccnc1N1CCC(CNC(=O)C(=O)NCc2ccc(F)cc2)CC1 ZINC000070896731 570646025 /nfs/dbraw/zinc/64/60/25/570646025.db2.gz VIGFHXZGVOLHCW-UHFFFAOYSA-N 0 0 395.438 1.741 50 30 GDEARN N#CCCN(Cc1ccco1)C(=O)CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O ZINC000025395386 570749818 /nfs/dbraw/zinc/74/98/18/570749818.db2.gz DGHIPTUMBNDOST-UHFFFAOYSA-N 0 0 382.332 1.726 50 30 GDEARN CC(=O)C1C=CC(=NC(=O)[C@@H](NC(=O)N[C@@H]2CCS(=O)(=O)C2)C(C)C)C=C1 ZINC000334158429 570876395 /nfs/dbraw/zinc/87/63/95/570876395.db2.gz NPAUGQJLVSXIOI-CVEARBPZSA-N 0 0 395.481 1.423 50 30 GDEARN N#Cc1cccc(NC(=O)COC(=O)c2ccc(=O)n(Cc3ccccc3)n2)c1 ZINC000023077698 570902183 /nfs/dbraw/zinc/90/21/83/570902183.db2.gz USVYBZFWFRHDAD-UHFFFAOYSA-N 0 0 388.383 1.959 50 30 GDEARN C=CCn1c(-c2ccc(OC)cc2)cn2cc(C(=O)N3CC(O)C3)nc2c1=O ZINC000072454631 570971784 /nfs/dbraw/zinc/97/17/84/570971784.db2.gz VNGWQUOGGKGZRL-UHFFFAOYSA-N 0 0 380.404 1.174 50 30 GDEARN Cc1nc(N2CCOCC2)[nH]c(=O)c1CCC(=O)NCC#Cc1ccccc1 ZINC000058393416 570984193 /nfs/dbraw/zinc/98/41/93/570984193.db2.gz USZOOKBECZSVFS-UHFFFAOYSA-N 0 0 380.448 1.015 50 30 GDEARN C[C@@H](O)Cn1c(N=NCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000585158436 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aggregator,in-vitro GDEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccs1)c1ccncc1 ZINC000006565637 526953182 /nfs/dbraw/zinc/95/31/82/526953182.db2.gz LEFRWCOOGNSYEB-HVESIFNPSA-N 0 0 399.472 1.897 50 30 GDEARN C#CCNC(=O)[C@H](NC(=O)c1cccc(S(=O)(=O)N(CC)CC)c1)C(C)C ZINC000040162172 527031428 /nfs/dbraw/zinc/03/14/28/527031428.db2.gz QBIFOPSRHIUTGC-QGZVFWFLSA-N 0 0 393.509 1.221 50 30 GDEARN Cn1c2nc(N=NCc3ccccn3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000004812710 527121090 /nfs/dbraw/zinc/12/10/90/527121090.db2.gz IUKUDYHDCICHIU-WSDLNYQXSA-N 0 0 389.419 1.323 50 30 GDEARN CCCCCCCC(=O)NC(=S)Nc1ccc(S(=O)(=O)N=C(N)N)cc1 ZINC000097940399 528119764 /nfs/dbraw/zinc/11/97/64/528119764.db2.gz SLUHLWUFUOGSDR-UHFFFAOYSA-N 0 0 399.542 1.822 50 30 GDEARN Cn1c2ccccc2n(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1=O ZINC000012930336 570301046 /nfs/dbraw/zinc/30/10/46/570301046.db2.gz PWCSRKIMPCLSEM-UHFFFAOYSA-N 0 0 389.459 1.556 50 30 GDEARN CCCC[C@@H](C=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(C)=O ZINC000003826241 570351134 /nfs/dbraw/zinc/35/11/34/570351134.db2.gz FMYKJLXRRQTBOR-BZSNNMDCSA-N 0 0 383.533 1.942 50 30 in-vivo GDEARN COc1cc(-c2c(C#N)c(N)nc3c2N2CCC3CC2)ccc1OCC(N)=O ZINC000102826491 570382026 /nfs/dbraw/zinc/38/20/26/570382026.db2.gz YCCLLOQZOGBVCF-UHFFFAOYSA-N 0 0 379.420 1.773 50 30 GDEARN CN(C(=O)CN1CCC(c2nnc3cnccn32)CC1)C1(C#N)CCCCC1 ZINC000089310195 570445735 /nfs/dbraw/zinc/44/57/35/570445735.db2.gz ZZHYSUMPDYJCJG-UHFFFAOYSA-N 0 0 381.484 1.989 50 30 GDEARN N#Cc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCOCC2)c1 ZINC000016623122 570454964 /nfs/dbraw/zinc/45/49/64/570454964.db2.gz YBOWFEDDXSPQCU-UHFFFAOYSA-N 0 0 389.408 1.971 50 30 GDEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12c1cc(OC)ccc1NC2=O ZINC000005241837 570525603 /nfs/dbraw/zinc/52/56/03/570525603.db2.gz ZOMOFRGYGRZTAT-FQEVSTJZSA-N 0 0 384.388 1.656 50 30 GDEARN CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000100937223 570781533 /nfs/dbraw/zinc/78/15/33/570781533.db2.gz CJTCZJXURBGSSS-HUISCKAOSA-N 0 0 396.490 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Cn1ncc2c1ncn(CC(=O)N1CCC(Oc3cccc(C#N)c3)CC1)c2=O ZINC000104486427 570900692 /nfs/dbraw/zinc/90/06/92/570900692.db2.gz MZFFKZHLGVRGAI-UHFFFAOYSA-N 0 0 392.419 1.072 50 30 GDEARN Cc1cc(C)c(C#N)c(N2CCCn3nc([C@H](O)c4ccnn4C)cc3C2)n1 ZINC000219735119 570903068 /nfs/dbraw/zinc/90/30/68/570903068.db2.gz NMVLBEJDWLELSV-IBGZPJMESA-N 0 0 377.452 1.992 50 30 GDEARN C=CCn1c2ncn(CC(=O)NC(=O)c3cccn3C)c(=O)c2sc1=S ZINC000023106912 570905704 /nfs/dbraw/zinc/90/57/04/570905704.db2.gz SIEVBSYPSVCEJL-UHFFFAOYSA-N 0 0 389.462 1.470 50 30 GDEARN C#Cc1cccc(NC(=O)CNC(=O)[C@@H]2CC(=O)N(c3cccc(OC)c3)C2)c1 ZINC000040151963 570908467 /nfs/dbraw/zinc/90/84/67/570908467.db2.gz NTFFFSHXOXOOMF-MRXNPFEDSA-N 0 0 391.427 1.784 50 30 GDEARN CN(C(=O)COC(=O)CNC(=O)COc1ccccc1)C1(C#N)CCCCC1 ZINC000008625910 230867013 /nfs/dbraw/zinc/86/70/13/230867013.db2.gz IYXHVDPLGURBDE-UHFFFAOYSA-N 0 0 387.436 1.410 50 30 GDEARN COc1cccc(CN2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000009488520 530550950 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C=CCNC(=O)COC(=O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O ZINC000018422163 206252352 /nfs/dbraw/zinc/25/23/52/206252352.db2.gz JCNUTAOFVLGLNL-SFHVURJKSA-N 0 0 392.411 1.739 50 30 GDEARN C=CCNS(=O)(=O)c1cccc(C(=O)N2CCC[C@@](O)(C(F)(F)F)C2)c1 ZINC000084638153 206296126 /nfs/dbraw/zinc/29/61/26/206296126.db2.gz LVQSKYUNORMMBO-HNNXBMFYSA-N 0 0 392.399 1.680 50 30 GDEARN CCOC(=O)N1CCN(C(=O)C(=O)Nc2sc3c(c2C#N)CCC3)CC1 ZINC000006755873 206672050 /nfs/dbraw/zinc/67/20/50/206672050.db2.gz UWMJUVJOUVNIEH-UHFFFAOYSA-N 0 0 376.438 1.348 50 30 GDEARN CCCc1noc([C@@H](C)N2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1 ZINC000012929684 206954831 /nfs/dbraw/zinc/95/48/31/206954831.db2.gz LUSBRJADYWNQBF-CQSZACIVSA-N 0 0 389.481 1.961 50 30 GDEARN CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1cc3c(c(Cl)c1)OCO3)N2 ZINC000012971425 206957450 /nfs/dbraw/zinc/95/74/50/206957450.db2.gz ALOUTWVYFUEGFB-WDZFZDKYSA-N 0 0 389.795 1.988 50 30 GDEARN Cc1csc(=O)n1CN1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000025665755 207305503 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GDEARN N#Cc1cnc(N2CCN(Cc3cnn(-c4ccccc4F)c3)CC2)nc1N ZINC000065423136 136163879 /nfs/dbraw/zinc/16/38/79/136163879.db2.gz AGPNXFWYFBCDHP-UHFFFAOYSA-N 0 0 378.415 1.577 50 30 GDEARN N#Cc1ccc(N2CCN(C(=O)c3cnc(-c4cccnc4)[nH]c3=O)CC2)cc1 ZINC000091440294 136176586 /nfs/dbraw/zinc/17/65/86/136176586.db2.gz HOPJLZIJDXUIDK-UHFFFAOYSA-N 0 0 386.415 1.666 50 30 GDEARN C=C(C)Cn1c(SCC(=O)Nc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000000625425 518640012 /nfs/dbraw/zinc/64/00/12/518640012.db2.gz RQEDPERFGIDHKG-UHFFFAOYSA-N 0 0 399.476 1.741 50 30 GDEARN C=CCN1CCN(C2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)C(=O)C1=O ZINC000064835457 518865619 /nfs/dbraw/zinc/86/56/19/518865619.db2.gz OZZPHVIRCBXYKZ-UHFFFAOYSA-N 0 0 391.493 1.005 50 30 GDEARN C=CCNC(=O)NC(=O)CN1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 ZINC000026606211 518907850 /nfs/dbraw/zinc/90/78/50/518907850.db2.gz YRRSGBJXMZGELB-UHFFFAOYSA-N 0 0 398.385 1.475 50 30 GDEARN C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000005079603 519012766 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GDEARN C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O ZINC000007048812 525318167 /nfs/dbraw/zinc/31/81/67/525318167.db2.gz NZCHVTKHJPAPAW-LJQANCHMSA-N 0 0 398.419 1.525 50 30 GDEARN C[C@@](C#N)(NC(=O)CN1CCC(NC(=O)NC2CCCCC2)CC1)C1CC1 ZINC000055027551 525737055 /nfs/dbraw/zinc/73/70/55/525737055.db2.gz MMWRVRMCKDHMHS-FQEVSTJZSA-N 0 0 375.517 1.891 50 30 GDEARN C=CCN1C2=C(C(=O)N(CC(=O)NC3CC3)C2)[C@H](c2ccc(C)cc2)NC1=O ZINC000096279533 526412674 /nfs/dbraw/zinc/41/26/74/526412674.db2.gz SALNZDNKPYTDRO-IBGZPJMESA-N 0 0 380.448 1.622 50 30 GDEARN N#CC1(NC(=O)COC(=O)c2ccc(N3C(=O)CCC3=O)cc2)CCCCC1 ZINC000004351833 526435996 /nfs/dbraw/zinc/43/59/96/526435996.db2.gz UENHPIYQYPKVGV-UHFFFAOYSA-N 0 0 383.404 1.839 50 30 GDEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccc(F)c1 ZINC000102546139 526952389 /nfs/dbraw/zinc/95/23/89/526952389.db2.gz LVHXSZGIOZLTTG-UYTDBDHRSA-N 0 0 375.352 1.849 50 30 GDEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccncc1 ZINC000102503831 526952482 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COc1ccc(C(C)N=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)cc1 ZINC000005917376 570461675 /nfs/dbraw/zinc/46/16/75/570461675.db2.gz ZEBOUQMRILXIJZ-WSDLNYQXSA-N 0 0 384.440 1.924 50 30 GDEARN N#CC1(NC(=O)CN2C(=O)N[C@H](Cc3c[nH]c4ccccc34)C2=O)CCCC1 ZINC000006590388 570487118 /nfs/dbraw/zinc/48/71/18/570487118.db2.gz NCJXIXFZNNRGMQ-MRXNPFEDSA-N 0 0 379.420 1.583 50 30 GDEARN COc1ccc(N2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000005342580 570557554 /nfs/dbraw/zinc/55/75/54/570557554.db2.gz WTMPTKZXHPOATD-NMWGMQSGSA-N 0 0 398.506 1.961 50 30 GDEARN CN(C)c1ccc([C@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CCC3)cc1 ZINC000005615867 570669780 /nfs/dbraw/zinc/66/97/80/570669780.db2.gz CGNFLFGBAIADIM-MRXNPFEDSA-N 0 0 380.448 1.715 50 30 GDEARN CCOC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccccc1F ZINC000005796712 570691666 /nfs/dbraw/zinc/69/16/66/570691666.db2.gz MPOYEUZLUSBKTL-UGNRZPKXSA-N 0 0 397.406 1.563 50 30 GDEARN CN(C(=O)CSc1n[nH]c(=O)n1C[C@H]1CCCO1)C1(C#N)CCCCC1 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ZINC000023653827 207280137 /nfs/dbraw/zinc/28/01/37/207280137.db2.gz CEQISPMLNXAZGF-UHFFFAOYSA-N 0 0 384.388 1.715 50 30 GDEARN CCOC(=O)c1[nH]c(C)c(C(=O)Cn2cc(C(=O)OC)cc(C#N)c2=O)c1C ZINC000025965240 207307607 /nfs/dbraw/zinc/30/76/07/207307607.db2.gz MPIWTPWZKDGKIP-UHFFFAOYSA-N 0 0 385.376 1.511 50 30 GDEARN COc1ccc(OC)c(S(=O)(=O)N2CCN(C[C@@H](C#N)CCC#N)CC2)c1 ZINC000026714469 207317556 /nfs/dbraw/zinc/31/75/56/207317556.db2.gz IFDWHGPETYCWPK-OAHLLOKOSA-N 0 0 392.481 1.454 50 30 GDEARN O=S(=O)(N=C1NCN(C2CCCC2)CN1)c1ccc(Br)cc1 ZINC000030874708 207377558 /nfs/dbraw/zinc/37/75/58/207377558.db2.gz XBHNSCNCAWELQG-UHFFFAOYSA-N 0 0 387.303 1.846 50 30 GDEARN CCOc1ccc(NC(=O)N2CCN(CCN3CCOCC3)CC2)cc1C#N ZINC000097370294 208354683 /nfs/dbraw/zinc/35/46/83/208354683.db2.gz UMUGOAURDZMMSE-UHFFFAOYSA-N 0 0 387.484 1.439 50 30 GDEARN NC(=NC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)Nc1nc2ccccc2s1 ZINC000100114913 208371716 /nfs/dbraw/zinc/37/17/16/208371716.db2.gz MIWQXYRPJRSUKA-QWRGUYRKSA-N 0 0 385.449 1.725 50 30 GDEARN N#Cc1c2c(sc1NC(=O)CN1C[C@@H](C(N)=O)Oc3ccccc31)CCC2 ZINC000012554272 221205689 /nfs/dbraw/zinc/20/56/89/221205689.db2.gz BOZUNEKIVPCZGD-HNNXBMFYSA-N 0 0 382.445 1.800 50 30 GDEARN COc1cccc(CN2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000009488526 533475446 /nfs/dbraw/zinc/47/54/46/533475446.db2.gz WHRHPFINQPTWNX-AYGAQVIVSA-N 0 0 379.463 1.206 50 30 GDEARN N#Cc1ccnc(N2CCN(C(=O)[C@@H]3CC(=O)Nc4cc(F)ccc43)CC2)c1 ZINC000040051051 132393306 /nfs/dbraw/zinc/39/33/06/132393306.db2.gz MOGVUMMWBCEYRQ-MRXNPFEDSA-N 0 0 379.395 1.867 50 30 GDEARN C=CCNC(=O)NC(=O)CSc1n[nH]c(-c2ccc(OC)cc2OC)n1 ZINC000058223355 518906630 /nfs/dbraw/zinc/90/66/30/518906630.db2.gz BDYMFCNTXIUIFH-UHFFFAOYSA-N 0 0 377.426 1.593 50 30 GDEARN C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)c2ncnn2CCC)cc1 ZINC000091951068 518958049 /nfs/dbraw/zinc/95/80/49/518958049.db2.gz PMTUYKCUVJACCM-ZDUSSCGKSA-N 0 0 377.470 1.643 50 30 GDEARN C=CCOC[C@H](O)CN(CCOC)Cc1nc2sc(C)c(C)c2c(=O)[nH]1 ZINC000036206991 518992220 /nfs/dbraw/zinc/99/22/20/518992220.db2.gz LCNRDJZHDCTFLV-CQSZACIVSA-N 0 0 381.498 1.613 50 30 GDEARN C=CCn1c(SCc2nnnn2CCCC)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000021999685 519249226 /nfs/dbraw/zinc/24/92/26/519249226.db2.gz USWUXCAOBLKVCX-LBPRGKRZSA-N 0 0 397.530 1.445 50 30 GDEARN CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)N[C@](C)(C#N)C(C)C)cc1 ZINC000005913902 520051723 /nfs/dbraw/zinc/05/17/23/520051723.db2.gz QRMONVFZBRXEGB-QGZVFWFLSA-N 0 0 381.454 1.196 50 30 GDEARN CCS(=O)(=O)Nc1ccc(S(=O)(=O)N(C)[C@H](C)CC#N)c(OC)c1 ZINC000095445231 521685670 /nfs/dbraw/zinc/68/56/70/521685670.db2.gz FEWAAQWTCHLAME-LLVKDONJSA-N 0 0 375.472 1.379 50 30 GDEARN COC(=O)c1cc(C(=O)OCC(=O)NC2(C#N)CCCCC2)cc([N+](=O)[O-])c1 ZINC000005702439 521818836 /nfs/dbraw/zinc/81/88/36/521818836.db2.gz PKZUMVKBPVMAAR-UHFFFAOYSA-N 0 0 389.364 1.881 50 30 GDEARN CN(CC(=O)ONC(=N)c1cccc([N+](=O)[O-])c1)S(=O)(=O)c1ccccc1 ZINC000006574664 522530229 /nfs/dbraw/zinc/53/02/29/522530229.db2.gz DGNBJYUGRWTFRE-UHFFFAOYSA-N 0 0 392.393 1.079 50 30 GDEARN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000101303151 522712756 /nfs/dbraw/zinc/71/27/56/522712756.db2.gz NQFNXSUYPAZGEZ-LTUGMUNRSA-N 0 0 388.898 1.583 50 30 GDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000006786588 523559652 /nfs/dbraw/zinc/55/96/52/523559652.db2.gz GLTLTILRFDZYGF-GOSISDBHSA-N 0 0 399.399 1.980 50 30 biogenic GDEARN COCCNC(=O)CN(C)CC(=O)Nc1ccccc1S[C@H](C)CC#N ZINC000095953634 523892043 /nfs/dbraw/zinc/89/20/43/523892043.db2.gz XKHPARZIVFTYTR-CQSZACIVSA-N 0 0 378.498 1.714 50 30 GDEARN C[C@@]1(CCc2ccccc2)NC(=O)N(NC(=O)COc2ccc(C#N)cc2)C1=O ZINC000006547336 525828719 /nfs/dbraw/zinc/82/87/19/525828719.db2.gz AWWKIBYRBCWGMG-NRFANRHFSA-N 0 0 392.415 1.912 50 30 GDEARN Cc1ccc(C(=O)N(CCC#N)CCC#N)cc1S(=O)(=O)N1CCOCC1 ZINC000003304993 526070904 /nfs/dbraw/zinc/07/09/04/526070904.db2.gz FUQDNHDQJDBLQD-UHFFFAOYSA-N 0 0 390.465 1.285 50 30 GDEARN N=C(NOC(=O)CCCN1C(=O)CCC1=O)c1ccc(Br)cc1 ZINC000005047667 526806563 /nfs/dbraw/zinc/80/65/63/526806563.db2.gz JKWMUAFDTNOODK-UHFFFAOYSA-N 0 0 382.214 1.542 50 30 GDEARN O=C(C(=O)N1CCOCC1)C1=C(N2CCOCC2)/C(=C\c2ccccc2)CC1 ZINC000032694162 527665662 /nfs/dbraw/zinc/66/56/62/527665662.db2.gz NPMPIHGXVMLVHF-VLGSPTGOSA-N 0 0 382.460 1.878 50 30 GDEARN Cc1nn(CC(=O)NCC/N=C/c2ccc([N+](=O)[O-])s2)c(C)c1[N+](=O)[O-] ZINC000002733687 527701934 /nfs/dbraw/zinc/70/19/34/527701934.db2.gz CKAOJRKUXLRCNB-VIZOYTHASA-N 0 0 380.386 1.613 50 30 GDEARN CC(C)[C@@](C)(C#N)NC(=O)[C@@H](C)OC(=O)CCc1nc(=O)c2ccccc2n1C ZINC000021172753 528854740 /nfs/dbraw/zinc/85/47/40/528854740.db2.gz OXQGFUPKLJJNCC-SPLOXXLWSA-N 0 0 398.463 1.852 50 30 GDEARN Cc1cc(C)n2nc(CCCNC(=O)[C@H](C)NC(=O)c3ccoc3)c(C#N)c2n1 ZINC000048236066 570221957 /nfs/dbraw/zinc/22/19/57/570221957.db2.gz MZDCPQVFRZAIOE-AWEZNQCLSA-N 0 0 394.435 1.678 50 30 GDEARN C=CCNC(=O)CSc1nnc(-c2ccn(CC)n2)n1C[C@H]1CCCO1 ZINC000002792219 570286029 /nfs/dbraw/zinc/28/60/29/570286029.db2.gz JSTZVJRQDGXCII-CYBMUJFWSA-N 0 0 376.486 1.735 50 30 GDEARN C=CCNC(=O)CN1CCN(CCCc2nc(-c3cccs3)no2)CC1 ZINC000024242594 570301668 /nfs/dbraw/zinc/30/16/68/570301668.db2.gz FWMMCPLLDADAJR-UHFFFAOYSA-N 0 0 375.498 1.651 50 30 GDEARN Cc1noc(C)c1S(=O)(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1 ZINC000220687335 570324764 /nfs/dbraw/zinc/32/47/64/570324764.db2.gz KVZXTUBYGLVHKW-HZPDHXFCSA-N 0 0 377.422 1.678 50 30 GDEARN O=C(NCC#CCOc1ccc2c(c1)OCO2)c1cccc(-n2cnnn2)c1 ZINC000090730642 570414055 /nfs/dbraw/zinc/41/40/55/570414055.db2.gz DXAODUKQFLJUFS-UHFFFAOYSA-N 0 0 377.360 1.203 50 30 GDEARN Cc1ccc(S(=O)(=O)/N=C(/CSc2nnnn2C)N2CCCCC2)cc1 ZINC000009227625 570552816 /nfs/dbraw/zinc/55/28/16/570552816.db2.gz UXVUVWXGTKVYJC-SDXDJHTJSA-N 0 0 394.526 1.884 50 30 GDEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000005370582 570567875 /nfs/dbraw/zinc/56/78/75/570567875.db2.gz OMHSJSIEDLEZAU-ZQFZRKHZSA-N 0 0 396.490 1.715 50 30 GDEARN CSc1ccc([C@H]2[C@H](C#N)[C@](O)(c3ccccc3)NC(=O)[C@H]2C(N)=O)cc1 ZINC000239378282 570683123 /nfs/dbraw/zinc/68/31/23/570683123.db2.gz ONFAFCPPXCFRJJ-MIALQEHNSA-N 0 0 381.457 1.708 50 30 GDEARN C#CCn1c2c(cc(F)cc2F)s/c1=N/C(=O)[C@H]1CCCN1S(C)(=O)=O ZINC000101132229 570815802 /nfs/dbraw/zinc/81/58/02/570815802.db2.gz FGHDYZDDWUGKAY-OHEASWGXSA-N 0 0 399.444 1.466 50 30 GDEARN CCOC(=O)C1C=CC(=NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)N=C2C)C=C1 ZINC000334158394 570876213 /nfs/dbraw/zinc/87/62/13/570876213.db2.gz LOFZGXWDGDTLDZ-CRGSILNJSA-N 0 0 391.449 1.649 50 30 GDEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CN1c2ccccc2SCC1=O ZINC000007576511 570917259 /nfs/dbraw/zinc/91/72/59/570917259.db2.gz PMBRGKJZJHCNJM-GOSISDBHSA-N 0 0 375.450 1.723 50 30 GDEARN COC(=O)C[C@@]1(O)C(=O)C=C(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1N ZINC000004035890 570923576 /nfs/dbraw/zinc/92/35/76/570923576.db2.gz MVWZNQKDCVJJHS-LJQANCHMSA-N 0 0 383.360 1.859 50 30 GDEARN O=C(c1cc2n(n1)CCCN(Cc1ccc(C#CCO)cc1)C2)N1CCOCC1 ZINC000065382083 571000267 /nfs/dbraw/zinc/00/02/67/571000267.db2.gz CBHBICDJPXBNJV-UHFFFAOYSA-N 0 0 394.475 1.105 50 30 GDEARN Oc1ccc(Br)cc1C=NNC(=S)NCCN1CCOCC1 ZINC000254839016 645106070 /nfs/dbraw/zinc/10/60/70/645106070.db2.gz RQMIJYXROUPRPK-UHFFFAOYSA-N 0 0 387.303 1.285 50 30 GDEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)c(Cl)c1 ZINC000005203822 530537951 /nfs/dbraw/zinc/53/79/51/530537951.db2.gz GZEFQOAOVDRZAN-PDXPXHEVSA-N 0 0 392.861 1.727 50 30 GDEARN C=CCn1c(C)nnc1S[C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000006909693 530543254 /nfs/dbraw/zinc/54/32/54/530543254.db2.gz YVDUGDDGVBINHO-SNVBAGLBSA-N 0 0 381.483 1.539 50 30 GDEARN COCCn1c(=O)c(=Cc2csc(Br)c2)sc1=C(C#N)C#N ZINC000252474819 531091475 /nfs/dbraw/zinc/09/14/75/531091475.db2.gz MVRCBDKOIJTQOL-UHFFFAOYSA-N 0 0 396.291 1.407 50 30 GDEARN CNC(=O)c1[nH]cnc1N=C1SC(CC(=O)OC)C(=O)N1c1ccccc1 ZINC000001414118 209115809 /nfs/dbraw/zinc/11/58/09/209115809.db2.gz XLDHTVLBDVDQMC-ROUHYJKNSA-N 0 0 387.421 1.469 50 30 GDEARN C=CCNC(=O)C(=O)NC[C@H](c1cccs1)S(=O)(=O)c1cccs1 ZINC000004553661 206227846 /nfs/dbraw/zinc/22/78/46/206227846.db2.gz MBPXTVZSMAWILS-GFCCVEGCSA-N 0 0 384.504 1.743 50 30 GDEARN C=CCNC(=O)c1cc2n(n1)C[C@@](C)(C(=O)NCc1ccc(F)cc1)N(C)C2=O ZINC000021878151 206251140 /nfs/dbraw/zinc/25/11/40/206251140.db2.gz YGANHAUKQYQDPZ-FQEVSTJZSA-N 0 0 399.426 1.099 50 30 GDEARN CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2sccc2C#N)c1 ZINC000003295327 206468066 /nfs/dbraw/zinc/46/80/66/206468066.db2.gz HDLYAJNTICOURW-UHFFFAOYSA-N 0 0 393.446 1.666 50 30 GDEARN CC1=N[C@]2(C(=O)CO)[C@@H](C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@@]32C)O1 ZINC000022056037 207246204 /nfs/dbraw/zinc/24/62/04/207246204.db2.gz KENSGCYKTRNIST-RVUAFKSESA-N 0 0 399.487 1.992 50 30 in-vitro GDEARN C[C@H](C(=O)Nc1ccc(C#N)c(Cl)c1)N1CCN(CC(=O)NC2CC2)CC1 ZINC000023248856 207271747 /nfs/dbraw/zinc/27/17/47/207271747.db2.gz TWUHRQSJWFCXRN-CYBMUJFWSA-N 0 0 389.887 1.435 50 30 GDEARN CC(=O)Nc1ccc(OC[C@H](O)CN2CCN(c3cc(C#N)ccn3)CC2)cc1 ZINC000029714316 207364200 /nfs/dbraw/zinc/36/42/00/207364200.db2.gz VMVJQHXHBAPRHI-LJQANCHMSA-N 0 0 395.463 1.474 50 30 GDEARN COc1ccc(CCN2CNC(=NS(=O)(=O)c3ccc(F)cc3)NC2)cc1 ZINC000030875014 207378365 /nfs/dbraw/zinc/37/83/65/207378365.db2.gz NIGQGXOTHZOGFU-UHFFFAOYSA-N 0 0 392.456 1.532 50 30 GDEARN N#Cc1ccc(N[C@H](Cc2ccccc2)C(=O)NCCC(N)=O)c([N+](=O)[O-])c1 ZINC000089830015 208109563 /nfs/dbraw/zinc/10/95/63/208109563.db2.gz WWZICPCWWHXPDT-MRXNPFEDSA-N 0 0 381.392 1.481 50 30 GDEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000100937193 208383446 /nfs/dbraw/zinc/38/34/46/208383446.db2.gz LHWZAGPWXXVIDB-KUJMMLPBSA-N 0 0 382.463 1.673 50 30 GDEARN N#Cc1ccc(O[C@@H]2COCC[C@H]2NC(=O)Cn2nc3ccccc3n2)cc1 ZINC000222476209 208877071 /nfs/dbraw/zinc/87/70/71/208877071.db2.gz ZDFDGCDVVGLOCN-RTBURBONSA-N 0 0 377.404 1.656 50 30 GDEARN N#Cc1ccnc(N2CCN(C(=O)[C@H]3CC(=O)Nc4cc(F)ccc43)CC2)c1 ZINC000040051050 132393321 /nfs/dbraw/zinc/39/33/21/132393321.db2.gz MOGVUMMWBCEYRQ-INIZCTEOSA-N 0 0 379.395 1.867 50 30 GDEARN N#Cc1ccc(CS(=O)(=O)CC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000040128104 132398371 /nfs/dbraw/zinc/39/83/71/132398371.db2.gz DCDNRZOYWGUOPW-UHFFFAOYSA-N 0 0 383.473 1.822 50 30 GDEARN COc1cccc2c1OCC(CN1CCN(c3ncc(C#N)c(N)n3)CC1)=C2 ZINC000065407809 136163839 /nfs/dbraw/zinc/16/38/39/136163839.db2.gz VLWDRXBFIXSOCU-UHFFFAOYSA-N 0 0 378.436 1.537 50 30 GDEARN C#CCOC[C@@H](O)CN(CC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036160979 518296799 /nfs/dbraw/zinc/29/67/99/518296799.db2.gz FOOJTVDENSKPBN-ZDUSSCGKSA-N 0 0 375.494 1.696 50 30 GDEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1cccs1 ZINC000100875570 518345734 /nfs/dbraw/zinc/34/57/34/518345734.db2.gz DIYIAPCIQKBBDC-ICFOKQHNSA-N 0 0 377.472 1.786 50 30 GDEARN C=CCN1C2=C(C(=O)N(CC(=O)NC3CC3)C2)[C@H](c2cccc(C)c2)NC1=O ZINC000035965581 518854334 /nfs/dbraw/zinc/85/43/34/518854334.db2.gz DFDUYAXNRXFEDH-IBGZPJMESA-N 0 0 380.448 1.622 50 30 GDEARN C=CCNC(=O)Cn1c(Cc2ccccc2)nn(-c2ccc(OC)cc2)c1=O ZINC000077300493 518903811 /nfs/dbraw/zinc/90/38/11/518903811.db2.gz SNMBOAKJCLOXCQ-UHFFFAOYSA-N 0 0 378.432 1.936 50 30 GDEARN C=CCNS(=O)(=O)c1cc(C(=O)N[C@H](C(=O)OC)C(C)(C)C)ccc1F ZINC000095960334 518955936 /nfs/dbraw/zinc/95/59/36/518955936.db2.gz JOXZGGBKDTUOED-CQSZACIVSA-N 0 0 386.445 1.608 50 30 GDEARN C=CCn1c(N)cc(=O)nc1SCC(=O)Nc1nnc(CCCC)s1 ZINC000002861950 519195753 /nfs/dbraw/zinc/19/57/53/519195753.db2.gz UMQTXHHMKYVFSQ-UHFFFAOYSA-N 0 0 380.499 1.936 50 30 GDEARN C=CCn1c2ncccc2nc(N2CCC(NC(=O)NCC(C)C)CC2)c1=O ZINC000096333437 519271961 /nfs/dbraw/zinc/27/19/61/519271961.db2.gz FVBOBLOUOUGOIH-UHFFFAOYSA-N 0 0 384.484 1.902 50 30 GDEARN CC(C)S(=O)(=O)CC(N)=NOCCS(=O)(=O)c1ccc(Cl)cc1 ZINC000004351740 519786339 /nfs/dbraw/zinc/78/63/39/519786339.db2.gz BSQWGHVBYDASKH-UHFFFAOYSA-N 0 0 382.891 1.226 50 30 GDEARN CCOC(=O)N[C@](ON=C(N)c1ccccc1)(C(=O)OCC)C(F)(F)F ZINC000009330705 520994923 /nfs/dbraw/zinc/99/49/23/520994923.db2.gz NGFQHOYWCRUQNM-AWEZNQCLSA-N 0 0 377.319 1.891 50 30 GDEARN CCNC(=O)NC(=O)[C@@H](C)OC(=O)C1CCN(/C=C\C(=O)C(F)(F)F)CC1 ZINC000096482116 521741790 /nfs/dbraw/zinc/74/17/90/521741790.db2.gz XNCMBHNLLCXKDR-ABRRARGCSA-N 0 0 393.362 1.121 50 30 GDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@@H]2c2ccc(O)c(OC)c2)cc1 ZINC000103602193 523375321 /nfs/dbraw/zinc/37/53/21/523375321.db2.gz UCCYFUOXSCGDGZ-SELCWUDQSA-N 0 0 399.399 1.823 50 30 GDEARN Cc1ccc(NC(=O)C[n+]2cccc([O-])c2)cc1S(=O)(=O)N1CCCCC1 ZINC000007062756 525093849 /nfs/dbraw/zinc/09/38/49/525093849.db2.gz WPOHYLLHDHMLAI-UHFFFAOYSA-O 0 0 390.485 1.801 50 30 GDEARN N#CCC[C@H](C#N)CN1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000032679737 526465301 /nfs/dbraw/zinc/46/53/01/526465301.db2.gz SCLURTLQNFPRSW-OAHLLOKOSA-N 0 0 390.465 1.208 50 30 GDEARN N=C(NOC(=O)c1ccccc1)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000004323378 526810661 /nfs/dbraw/zinc/81/06/61/526810661.db2.gz BPLSUJAFTKXDQG-UHFFFAOYSA-N 0 0 389.433 1.185 50 30 GDEARN NC(=O)CN1c2ccccc2[C@@](O)(CC(=O)C=CC=Cc2ccccc2)C1=O ZINC000003004762 526885723 /nfs/dbraw/zinc/88/57/23/526885723.db2.gz PQZYANFNYHRHDF-LATLCPDISA-N 0 0 376.412 1.935 50 30 GDEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1)c1ccncc1 ZINC000020219571 527670976 /nfs/dbraw/zinc/67/09/76/527670976.db2.gz RESMTKKLORNXOQ-SFHVURJKSA-N 0 0 397.431 1.975 50 30 GDEARN N#Cc1cccc(S(=O)(=O)N2CCN(Cc3ccc4c(c3)CCO4)CC2)c1 ZINC000012817887 570231590 /nfs/dbraw/zinc/23/15/90/570231590.db2.gz SDLHPYKURWADBJ-UHFFFAOYSA-N 0 0 383.473 2.000 50 30 GDEARN N#Cc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCCCC4)cn3c2=O)c1 ZINC000049407894 570265607 /nfs/dbraw/zinc/26/56/07/570265607.db2.gz MUECEMTZWRRIQV-UHFFFAOYSA-N 0 0 397.460 1.591 50 30 GDEARN COc1cc(NC(=O)CN(C)S(=O)(=O)c2ccccc2C#N)cc(OC)c1 ZINC000012978408 570385549 /nfs/dbraw/zinc/38/55/49/570385549.db2.gz NPVULLKKSDNBPJ-UHFFFAOYSA-N 0 0 389.433 1.835 50 30 GDEARN CCCCC[C@H](CC(=O)NO)C(=O)N[C@@H](C(=O)N1CCC[C@H]1CO)C(C)C ZINC000007996740 570451835 /nfs/dbraw/zinc/45/18/35/570451835.db2.gz XJLATMLVMSFZBN-HLLBOEOZSA-N 0 0 385.505 1.203 50 30 in-vivo GDEARN CC(C)(O)C#Cc1ccc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)o1 ZINC000001170434 570535165 /nfs/dbraw/zinc/53/51/65/570535165.db2.gz BNBQPYWWNPRFBZ-UHFFFAOYSA-N 0 0 376.434 1.022 50 30 GDEARN N#Cc1ccccc1NC(=O)Cn1c(=O)nc2n1C(=O)N(c1ccc(F)cc1)C2 ZINC000036357428 570637865 /nfs/dbraw/zinc/63/78/65/570637865.db2.gz IPPUTLQPSATLGE-UHFFFAOYSA-N 0 0 392.350 1.683 50 30 GDEARN CCN(CC)C(=O)N1CCN(C[C@H](C#N)[C@H](O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000058295561 570724973 /nfs/dbraw/zinc/72/49/73/570724973.db2.gz YVOMPJPAHTXXST-FUHWJXTLSA-N 0 0 389.456 1.847 50 30 GDEARN CN(C(=O)COC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)c1ccccc1 ZINC000032691727 570742631 /nfs/dbraw/zinc/74/26/31/570742631.db2.gz FKQFTCGWPHLGJT-UHFFFAOYSA-N 0 0 387.417 1.043 50 30 GDEARN COc1ccc2c(c1)[C@]1(CCN(S(=O)(=O)c3cccc(C#N)c3)C1)C(=O)N2C ZINC000065249444 570748511 /nfs/dbraw/zinc/74/85/11/570748511.db2.gz LJDXCIUIRGQNJI-HXUWFJFHSA-N 0 0 397.456 1.876 50 30 biogenic GDEARN C=C(C)CN1CC[NH+](C[C@H](CC(=O)Nc2ccc3c(c2)OCO3)C(=O)[O-])CC1 ZINC000072405736 570777616 /nfs/dbraw/zinc/77/76/16/570777616.db2.gz DEGGTKVJSXYPJS-HNNXBMFYSA-N 0 0 389.452 1.638 50 30 GDEARN C=C[C@@](C)(CO)N1CCO[C@@H](CN(CCOC)C(=O)c2ccccc2F)C1 ZINC000105038534 570913393 /nfs/dbraw/zinc/91/33/93/570913393.db2.gz KPUDRHYOAWGFPQ-JXFKEZNVSA-N 0 0 380.460 1.552 50 30 GDEARN COC(=O)c1cc(C2CC2)nc2c1c(=O)n(Cc1ccc(C#N)cc1)c(=O)n2C ZINC000046077334 571020716 /nfs/dbraw/zinc/02/07/16/571020716.db2.gz MKTBOPDFKJPAGE-UHFFFAOYSA-N 0 0 390.399 1.679 50 30 GDEARN N#Cc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 ZINC000252620471 571026714 /nfs/dbraw/zinc/02/67/14/571026714.db2.gz MEQQVAYKDKNNMV-UHFFFAOYSA-N 0 0 378.440 1.626 50 30 GDEARN COCCN1C[C@@H](CNC(=O)c2ccc(-c3ncccc3C#N)cc2)CC1=O ZINC000426531819 231237576 /nfs/dbraw/zinc/23/75/76/231237576.db2.gz QTWQHBRPCFXBJE-OAHLLOKOSA-N 0 0 378.432 1.845 50 30 GDEARN C=CCNC(=S)Nc1cnn(Cn2cc(NC(=S)NCC=C)cn2)c1 ZINC000002799195 530532534 /nfs/dbraw/zinc/53/25/34/530532534.db2.gz ULJYGZFEYWAUKK-UHFFFAOYSA-N 0 0 376.515 1.530 50 30 GDEARN C=CCN1C(=NC(=O)Cc2ccc(OC)cc2)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000005272095 530538826 /nfs/dbraw/zinc/53/88/26/530538826.db2.gz URFWTVUIJXKYFH-MPOGACDISA-N 0 0 380.491 1.521 50 30 GDEARN CCn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000006176633 530541139 /nfs/dbraw/zinc/54/11/39/530541139.db2.gz KBWDDYRCIOYPAO-UHFFFAOYSA-N 0 0 391.229 1.652 50 30 GDEARN COC(=O)C=C1SC(=Nc2nc[nH]c2C(N)=O)N(Cc2ccccc2)C1=O ZINC000004817900 209120674 /nfs/dbraw/zinc/12/06/74/209120674.db2.gz VNCDKKROKRECGA-LAMBWEDLSA-N 0 0 385.405 1.329 50 30 GDEARN C=CCn1c(N)cc(=O)nc1S[C@H](C)C(=O)Nc1ccc(C(=O)OC)cc1 ZINC000004817034 206229208 /nfs/dbraw/zinc/22/92/08/206229208.db2.gz BQEYSKJQZYDGMP-LLVKDONJSA-N 0 0 388.449 1.917 50 30 GDEARN C=C(C)Cn1c2sc3c(c2c(=O)n(CC(=O)OC)c1=O)CC(C)(C)OC3 ZINC000006760143 206230071 /nfs/dbraw/zinc/23/00/71/206230071.db2.gz BUGUJKGMGIRVDP-UHFFFAOYSA-N 0 0 378.450 1.825 50 30 GDEARN C=CCNc1nnc(S[C@H](C)C(=O)N(CC)[C@@H]2CCS(=O)(=O)C2)s1 ZINC000007476114 206230461 /nfs/dbraw/zinc/23/04/61/206230461.db2.gz DAFTZNRWPCDGFC-GHMZBOCLSA-N 0 0 390.556 1.652 50 30 GDEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@]12c1ccccc1NC2=O ZINC000002500715 206250509 /nfs/dbraw/zinc/25/05/09/206250509.db2.gz WPGLXRJQJLEELR-FQEVSTJZSA-N 0 0 384.388 1.643 50 30 biogenic GDEARN COc1cc([C@@H]2c3c(=O)[nH]c(=O)[nH]c3NC3=C2C(=O)CC(C)(C)C3)ccc1O ZINC000000801814 206323359 /nfs/dbraw/zinc/32/33/59/206323359.db2.gz BMCIDJQEINRJBO-AWEZNQCLSA-N 0 0 383.404 1.978 50 30 GDEARN N#Cc1cccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)c1 ZINC000007395792 206710204 /nfs/dbraw/zinc/71/02/04/206710204.db2.gz UVCLUJDMNWRPLI-UHFFFAOYSA-N 0 0 386.429 1.936 50 30 GDEARN COc1ccc(CNC(=O)CN(C)S(=O)(=O)Cc2ccc(C#N)cc2)cc1 ZINC000008746165 206763375 /nfs/dbraw/zinc/76/33/75/206763375.db2.gz SRLMWLRTGJQORH-UHFFFAOYSA-N 0 0 387.461 1.645 50 30 GDEARN CNS(=O)(=O)c1ccc(NC(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)cc1 ZINC000012976274 206958902 /nfs/dbraw/zinc/95/89/02/206958902.db2.gz QSDYRVWYTVAVTL-UHFFFAOYSA-N 0 0 388.449 1.343 50 30 GDEARN N#Cc1ccccc1NC(=O)CN1C(=O)C(=O)N(CCc2cccs2)C1=O ZINC000014095932 207011180 /nfs/dbraw/zinc/01/11/80/207011180.db2.gz ZJYJTDUMJSBETE-UHFFFAOYSA-N 0 0 382.401 1.592 50 30 GDEARN N#Cc1c2c(c(-c3ccco3)nc1N1CCN(C(=O)C(N)=O)CC1)CCCC2 ZINC000020648008 207208869 /nfs/dbraw/zinc/20/88/69/207208869.db2.gz FBTNYEPZCDXUHL-UHFFFAOYSA-N 0 0 379.420 1.226 50 30 GDEARN COCCNC(=O)c1ccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)cc1 ZINC000021354623 207229533 /nfs/dbraw/zinc/22/95/33/207229533.db2.gz NWUQFGNCTCSXAK-UHFFFAOYSA-N 0 0 382.420 1.352 50 30 GDEARN CC(C)[C@@](C)(C#N)NC(=O)[C@H](C)OC(=O)CNC(=O)c1ccc2c(c1)OCO2 ZINC000022118252 207248071 /nfs/dbraw/zinc/24/80/71/207248071.db2.gz KOWOCNBDDJICRC-HXPMCKFVSA-N 0 0 389.408 1.131 50 30 GDEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC[C@H]3CCCO3)CC2)cc1 ZINC000025816869 207307602 /nfs/dbraw/zinc/30/76/02/207307602.db2.gz BXRQWEZMAQIDHG-MRXNPFEDSA-N 0 0 378.450 1.681 50 30 GDEARN Cn1c(NCc2cccc(NC(=O)c3ccco3)c2)c(C#N)c(=O)n(C)c1=O ZINC000025571349 207303911 /nfs/dbraw/zinc/30/39/11/207303911.db2.gz IDPUEQRAFCSKMR-UHFFFAOYSA-N 0 0 379.376 1.413 50 30 GDEARN CCn1c(=O)n(C)nc1[C@H]1CCCN(C(=O)c2ccc(C#CC(C)(C)O)o2)C1 ZINC000067490324 207316364 /nfs/dbraw/zinc/31/63/64/207316364.db2.gz FIMVOPAJNJCYKF-AWEZNQCLSA-N 0 0 386.452 1.337 50 30 GDEARN Cc1nn(C)cc1-c1cc(-c2cnc(N3CCOCC3)nc2)c(C#N)c(N)n1 ZINC000071388713 207938258 /nfs/dbraw/zinc/93/82/58/207938258.db2.gz SQNQSVATICGINS-UHFFFAOYSA-N 0 0 376.424 1.538 50 30 GDEARN CC(C)CC(=O)N1CCN(Cc2cccc(C#N)c2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072447545 208026721 /nfs/dbraw/zinc/02/67/21/208026721.db2.gz JIWNCBJTKJEGFT-ZWKOTPCHSA-N 0 0 375.494 1.414 50 30 GDEARN Cc1nc[nH]c1CN1CCN(Cc2cccc(C#N)c2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072447466 208028291 /nfs/dbraw/zinc/02/82/91/208028291.db2.gz URUUYMYQBRZHPG-RBUKOAKNSA-N 0 0 385.493 1.073 50 30 GDEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N1CCN(c2nccn2C)CC1 ZINC000084017192 208086523 /nfs/dbraw/zinc/08/65/23/208086523.db2.gz IUPHNFGPUKVHIQ-UHFFFAOYSA-N 0 0 392.467 1.233 50 30 GDEARN CC(C)[C@H](Oc1ccccc1C#N)C(=O)NCC1CCN(S(C)(=O)=O)CC1 ZINC000089791060 208109297 /nfs/dbraw/zinc/10/92/97/208109297.db2.gz KKJRAQLKCLLXRX-SFHVURJKSA-N 0 0 393.509 1.749 50 30 GDEARN COC(=O)CCN(CC(=O)Nc1cc(Cl)ccc1C#N)CC(OC)OC ZINC000096007162 208254517 /nfs/dbraw/zinc/25/45/17/208254517.db2.gz KHLFKADZELHAJD-UHFFFAOYSA-N 0 0 383.832 1.634 50 30 GDEARN CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 ZINC000100937208 208383830 /nfs/dbraw/zinc/38/38/30/208383830.db2.gz ZINCGLUBCDZTMU-ORBBTBDKSA-N 0 0 382.463 1.469 50 30 GDEARN C#CCNC(=O)c1cccc(NC(=O)Cc2sc(N(CC)CC)nc2O)c1 ZINC000007813667 221013870 /nfs/dbraw/zinc/01/38/70/221013870.db2.gz GLBSSLALRUHVKD-OAHLLOKOSA-N 0 0 386.477 1.718 50 30 GDEARN CCOc1cc(C#N)ccc1OCC(=O)N1C[C@@H](C(N)=O)Oc2ccccc21 ZINC000040012203 132392303 /nfs/dbraw/zinc/39/23/03/132392303.db2.gz JXEYTMBRTMBNIS-SFHVURJKSA-N 0 0 381.388 1.615 50 30 GDEARN C=C(C)Cn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C ZINC000016946055 518639154 /nfs/dbraw/zinc/63/91/54/518639154.db2.gz MSLBAGKRIKRGLE-DJKKODMXSA-N 0 0 397.395 1.364 50 30 GDEARN C=CCN(CC=C)C(=O)C[C@@H]1C(=O)NCCN1Cc1cccc(OC)c1OC ZINC000011815016 518765585 /nfs/dbraw/zinc/76/55/85/518765585.db2.gz UAMARDHSYLVXSF-QGZVFWFLSA-N 0 0 387.480 1.595 50 30 GDEARN C=CCNC(=O)CN1CCN([C@H](C)C(=O)Nc2cc(Cl)ccc2OC)CC1 ZINC000022358839 518891040 /nfs/dbraw/zinc/89/10/40/518891040.db2.gz NQOHOCQCZIEGLO-CQSZACIVSA-N 0 0 394.903 1.595 50 30 GDEARN C=CCNC(=O)[C@@H]1Cc2ccc(OC)cc2N2CCN(c3cnccn3)C[C@H]12 ZINC000035872095 518921971 /nfs/dbraw/zinc/92/19/71/518921971.db2.gz ARNVWPOLLMCXFK-IEBWSBKVSA-N 0 0 379.464 1.655 50 30 GDEARN C=CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(F)cccc1Cl ZINC000013512519 519073758 /nfs/dbraw/zinc/07/37/58/519073758.db2.gz APZCGOBBZVBBOJ-UHFFFAOYSA-N 0 0 378.791 1.839 50 30 GDEARN C=CCn1c(=O)c2c(ncn2[C@H](C)C(=O)OCC)n(-c2ccc(F)cc2)c1=O ZINC000037558439 519158909 /nfs/dbraw/zinc/15/89/09/519158909.db2.gz GLLYOTCBODICET-GFCCVEGCSA-N 0 0 386.383 1.798 50 30 GDEARN C=CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NC(N)=O ZINC000002621325 519185585 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N#C[C@@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NC3CCOCC3)c2)C1 ZINC000097475078 526500286 /nfs/dbraw/zinc/50/02/86/526500286.db2.gz XHFDBIAPHHLSTH-AWEZNQCLSA-N 0 0 377.466 1.520 50 30 GDEARN Cc1cc(C)n2nc(CCCNC(=O)[C@@H](C)NC(=O)c3ccoc3)c(C#N)c2n1 ZINC000048236065 570222031 /nfs/dbraw/zinc/22/20/31/570222031.db2.gz MZDCPQVFRZAIOE-CQSZACIVSA-N 0 0 394.435 1.678 50 30 GDEARN Cc1nc(C#N)c(N2CCN(C(=O)Cn3cccc(C(F)(F)F)c3=O)CC2)o1 ZINC000048325467 570236201 /nfs/dbraw/zinc/23/62/01/570236201.db2.gz AHQYKVZYQMIFJJ-UHFFFAOYSA-N 0 0 395.341 1.384 50 30 GDEARN N#Cc1ccc(C(=O)N2C[C@@H](C(=O)N3CCOCC3)Oc3ccccc32)cc1 ZINC000012877072 570274998 /nfs/dbraw/zinc/27/49/98/570274998.db2.gz UEGQZNXSHRHULS-IBGZPJMESA-N 0 0 377.400 1.825 50 30 GDEARN C=CCNC(=O)CN1CCN(C(=O)Cc2c(C)nn(-c3ccccc3)c2C)CC1 ZINC000053310555 570280759 /nfs/dbraw/zinc/28/07/59/570280759.db2.gz ISICSTLECXSMLA-UHFFFAOYSA-N 0 0 395.507 1.478 50 30 GDEARN CO[C@H]1CCN(C(=O)c2cccc(S(=O)(=O)N3CCC(C#N)CC3)c2)C1 ZINC000215779946 570291727 /nfs/dbraw/zinc/29/17/27/570291727.db2.gz XMESNQVJRKTDIU-INIZCTEOSA-N 0 0 377.466 1.472 50 30 GDEARN N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)c2nnc3n2CCCCC3)cc1 ZINC000223889378 570329122 /nfs/dbraw/zinc/32/91/22/570329122.db2.gz LXJHRZPYVPBSGU-IAGOWNOFSA-N 0 0 381.436 1.842 50 30 GDEARN CCCCn1c2nc(COc3ccc(C#N)cc3OC)n(C)c2c(=O)[nH]c1=O ZINC000050511578 570341320 /nfs/dbraw/zinc/34/13/20/570341320.db2.gz MQAGJTPBZNICBA-UHFFFAOYSA-N 0 0 383.408 1.683 50 30 GDEARN COc1ccccc1C=NN=c1cc(N2CCOCC2)[nH]c(N2CCOCC2)n1 ZINC000004750714 570402791 /nfs/dbraw/zinc/40/27/91/570402791.db2.gz HCBSEEWOYNDJAM-RCCKNPSSSA-N 0 0 398.467 1.604 50 30 GDEARN CNC(=O)/C(C#N)=c1\s/c(=C/c2ccccc2OC)c(=O)n1-c1ccccc1 ZINC000005235465 570523939 /nfs/dbraw/zinc/52/39/39/570523939.db2.gz BASPIXABGPOLFQ-LHACIMLZSA-N 0 0 391.452 1.157 50 30 GDEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1 ZINC000006813589 570617608 /nfs/dbraw/zinc/61/76/08/570617608.db2.gz CHQHDXITBCIRPY-GROYHEBESA-N 0 0 383.404 1.429 50 30 GDEARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccccc1C#N ZINC000006839444 570640066 /nfs/dbraw/zinc/64/00/66/570640066.db2.gz AJWDNUSLEOLXSR-UHFFFAOYSA-N 0 0 389.433 1.835 50 30 GDEARN N#CCCN(CCC#N)C(=O)COC(=O)C[C@H]1Sc2ccccc2NC1=O ZINC000012425102 570674078 /nfs/dbraw/zinc/67/40/78/570674078.db2.gz HUZXBJNQJWWTDZ-OAHLLOKOSA-N 0 0 386.433 1.689 50 30 GDEARN CNC(=O)/C(C#N)=c1/s/c(=C/C=C/c2ccccc2)c(=O)n1-c1ccccc1 ZINC000013777153 570677226 /nfs/dbraw/zinc/67/72/26/570677226.db2.gz MLDKKRWIHAADMN-OEBLDBTMSA-N 0 0 387.464 1.813 50 30 GDEARN CS(=O)(=O)c1ccc2c(c1)sc1nc(=O)c(C=C3C=CC(=O)C=C3)c(N)n21 ZINC000005796385 570691217 /nfs/dbraw/zinc/69/12/17/570691217.db2.gz UUEGTYMBIRAERJ-UHFFFAOYSA-N 0 0 399.453 1.973 50 30 GDEARN Cc1ccc(S(=O)(=O)N(C)CC(=O)ONC(=N)c2cccc(C)c2)cc1 ZINC000012655305 570696026 /nfs/dbraw/zinc/69/60/26/570696026.db2.gz ZWMUCEHSCRAACJ-UHFFFAOYSA-N 0 0 375.450 1.788 50 30 GDEARN C=C(C)CN1CC[NH+](C[C@@H](CC(=O)Nc2ccc3c(c2)OCO3)C(=O)[O-])CC1 ZINC000072405735 570777758 /nfs/dbraw/zinc/77/77/58/570777758.db2.gz DEGGTKVJSXYPJS-OAHLLOKOSA-N 0 0 389.452 1.638 50 30 GDEARN COc1cc(C#N)ccc1OCC(=O)N(C1CCCC1)[C@H]1CCS(=O)(=O)C1 ZINC000007186789 570811556 /nfs/dbraw/zinc/81/15/56/570811556.db2.gz YKSJJSHLECAUMP-INIZCTEOSA-N 0 0 392.477 1.904 50 30 GDEARN CCOC(=O)N1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]CCCOC)CC1 ZINC000102633212 570855061 /nfs/dbraw/zinc/85/50/61/570855061.db2.gz TURNIZVWJWECTR-UHFFFAOYSA-N 0 0 392.456 1.773 50 30 GDEARN C#CCNS(=O)(=O)c1cccc(C(=O)N2C[C@H](O)C[C@H]2C2CCCCC2)c1 ZINC000083812675 570966672 /nfs/dbraw/zinc/96/66/72/570966672.db2.gz BPKUYZNUNCYKSY-MJGOQNOKSA-N 0 0 390.505 1.754 50 30 GDEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(C)C)cc1 ZINC000005206577 530538799 /nfs/dbraw/zinc/53/87/99/530538799.db2.gz JJZADZFAYVHOKE-SZGQWAQFSA-N 0 0 383.495 1.000 50 30 GDEARN CN(C)c1ccc(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000006659894 530542093 /nfs/dbraw/zinc/54/20/93/530542093.db2.gz JHKSNUWOZWBOQU-BCHHYXHLSA-N 0 0 378.479 1.268 50 30 GDEARN C=C(C)CNC(=S)N1CCN(S(=O)(=O)c2ccc3c(c2)CCC3)CC1 ZINC000007385120 530545628 /nfs/dbraw/zinc/54/56/28/530545628.db2.gz IWYYJWPWZVQXMW-UHFFFAOYSA-N 0 0 379.551 1.932 50 30 GDEARN N#CC(=NNc1ccc(Br)cc1)C(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000027025468 530587657 /nfs/dbraw/zinc/58/76/57/530587657.db2.gz ARNOLSSIMMTGGS-UCXYNXEWSA-N 0 0 385.243 1.044 50 30 GDEARN CCOC(=O)[C@](O)(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C(F)(F)F ZINC000102069460 530826795 /nfs/dbraw/zinc/82/67/95/530826795.db2.gz KRNDFCVVEHTFKW-LLVKDONJSA-N 0 0 381.175 1.926 50 30 GDEARN CC(C)c1nc(N2CCN(C(=O)C(N)=O)CC2)c(C#N)c2c1COC(C)(C)C2 ZINC000013656001 210075506 /nfs/dbraw/zinc/07/55/06/210075506.db2.gz XSLCTHVYCKVRKT-UHFFFAOYSA-N 0 0 385.468 1.062 50 30 GDEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1C ZINC000008231553 209768065 /nfs/dbraw/zinc/76/80/65/209768065.db2.gz OSTPYNUDTMXBPI-INIZCTEOSA-N 0 0 395.510 1.367 50 30 GDEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)c1n[nH]c(=O)c2ccccc21 ZINC000009958760 209320797 /nfs/dbraw/zinc/32/07/97/209320797.db2.gz JMGDOXUBYBGEFF-UHFFFAOYSA-N 0 0 393.315 1.498 50 30 GDEARN C=CCNC(=O)C(=O)NC[C@@H](c1cccs1)S(=O)(=O)c1cccs1 ZINC000004553657 209138245 /nfs/dbraw/zinc/13/82/45/209138245.db2.gz MBPXTVZSMAWILS-LBPRGKRZSA-N 0 0 384.504 1.743 50 30 GDEARN CCOC(=O)[C@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@@H]1c1ccsc1 ZINC000004339187 211543454 /nfs/dbraw/zinc/54/34/54/211543454.db2.gz WJXIZLBMJFLASA-YIOZNXECSA-N 0 0 385.445 1.486 50 30 GDEARN N#Cc1ccccc1N1CCN(C(=O)CC2=CSC3=NCCCN23)CC1=O ZINC000102003594 136189859 /nfs/dbraw/zinc/18/98/59/136189859.db2.gz WNAOPWBYBMPDFE-UHFFFAOYSA-N 0 0 381.461 1.773 50 30 GDEARN C=C(C)CN1CC[NH+](C[C@@H](CC(=O)Nc2ccc(OC)cc2)C(=O)[O-])CC1 ZINC000071279509 518603549 /nfs/dbraw/zinc/60/35/49/518603549.db2.gz AMACUADWRYTZAX-MRXNPFEDSA-N 0 0 375.469 1.918 50 30 GDEARN C=CCNC(=O)CSc1nnc(Cn2nccc2C)n1C[C@@H]1CCCO1 ZINC000002792090 518899648 /nfs/dbraw/zinc/89/96/48/518899648.db2.gz JOGLJBPHIGCPGY-AWEZNQCLSA-N 0 0 376.486 1.405 50 30 GDEARN C=CCn1c(C)nnc1SCC(=O)Nc1nc(C)c(C(=O)N(C)C)s1 ZINC000006699764 519173058 /nfs/dbraw/zinc/17/30/58/519173058.db2.gz OIQYLLPORRREQL-UHFFFAOYSA-N 0 0 380.499 1.970 50 30 GDEARN C=CCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)NC[C@H]2CCCO2)c1=N ZINC000100627497 519272281 /nfs/dbraw/zinc/27/22/81/519272281.db2.gz IXWYSTWXKSJORE-CQSZACIVSA-N 0 0 393.447 1.532 50 30 GDEARN CC(C)[C@@H](C(=O)OCC(=O)NC1(C#N)CCCC1)N1C(=O)c2ccccc2C1=O ZINC000005170509 519789745 /nfs/dbraw/zinc/78/97/45/519789745.db2.gz QEEGLPBPNMWXOY-KRWDZBQOSA-N 0 0 397.431 1.803 50 30 GDEARN CCOc1ccc2nc(NC3=NCN(CCN4CCOCC4)CN3)nc(C)c2c1 ZINC000019320742 521303614 /nfs/dbraw/zinc/30/36/14/521303614.db2.gz RZXJODNMNFHSRV-UHFFFAOYSA-N 0 0 399.499 1.066 50 30 GDEARN CN(C)S(=O)(=O)c1ccc(-c2nnc(NC(=O)C3=COCCO3)o2)cc1 ZINC000035590065 521973364 /nfs/dbraw/zinc/97/33/64/521973364.db2.gz RIUFXJKAEUXHMV-UHFFFAOYSA-N 0 0 380.382 1.463 50 30 GDEARN COc1cc(/C=C\C(=O)OCC(=O)N2C[C@H](C)O[C@@H](C)C2)ccc1OCC#N ZINC000033620441 521979548 /nfs/dbraw/zinc/97/95/48/521979548.db2.gz FTVLHHPAUGCQRD-UWERJEOXSA-N 0 0 388.420 1.790 50 30 GDEARN CN(CCC#N)C(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000009305757 522671274 /nfs/dbraw/zinc/67/12/74/522671274.db2.gz JGDGUHLVZZFPRO-GFCCVEGCSA-N 0 0 393.494 1.464 50 30 GDEARN COCCCNC(=O)[C@@H](C#N)c1nc2ccccc2nc1N1CCN(C)CC1 ZINC000004812203 523343127 /nfs/dbraw/zinc/34/31/27/523343127.db2.gz IICGTDVAFALHFV-HNNXBMFYSA-N 0 0 382.468 1.141 50 30 GDEARN COc1cccc(/C=N/CCNC(=O)Cn2nc(C)c([N+](=O)[O-])c2C)c1O ZINC000002733139 525769573 /nfs/dbraw/zinc/76/95/73/525769573.db2.gz GWTQABVLAHFWDN-GIJQJNRQSA-N 0 0 375.385 1.358 50 30 GDEARN Cc1ccc(C(=O)N2CCOC[C@H]2C#N)cc1S(=O)(=O)NCc1ccccc1 ZINC000078994006 526118429 /nfs/dbraw/zinc/11/84/29/526118429.db2.gz VCPQTIIIGBRJGC-GOSISDBHSA-N 0 0 399.472 1.838 50 30 GDEARN N#CC=C([O-])[NH+]=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1 ZINC000013557429 526441864 /nfs/dbraw/zinc/44/18/64/526441864.db2.gz DZYXNEVBKZRMIB-YVHOPFRJSA-N 0 0 381.454 1.379 50 30 GDEARN C=CCNc1nnc(SCCCn2c(=O)c3c(ncn3C)n(C)c2=O)s1 ZINC000012550405 526683178 /nfs/dbraw/zinc/68/31/78/526683178.db2.gz QHLGATFURXTJJQ-UHFFFAOYSA-N 0 0 393.498 1.066 50 30 GDEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccccc1F ZINC000102891924 526952696 /nfs/dbraw/zinc/95/26/96/526952696.db2.gz NUXTUYWRRYXKME-UYTDBDHRSA-N 0 0 375.352 1.849 50 30 GDEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2C[C@H](C)C[C@H](C)C2)c1 ZINC000016557208 527060316 /nfs/dbraw/zinc/06/03/16/527060316.db2.gz KPSBSYNAZOXXIA-GASCZTMLSA-N 0 0 392.477 1.259 50 30 GDEARN C#CCNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2C[C@H](C)C[C@@H](C)C2)c1 ZINC000016557204 527060448 /nfs/dbraw/zinc/06/04/48/527060448.db2.gz KPSBSYNAZOXXIA-HUUCEWRRSA-N 0 0 392.477 1.259 50 30 GDEARN Cn1c(N=NCc2ccccn2)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C ZINC000004813401 527073696 /nfs/dbraw/zinc/07/36/96/527073696.db2.gz MZVBHOHYEJCHRX-WSDLNYQXSA-N 0 0 389.419 1.323 50 30 GDEARN C=CCn1c2ccccc2n(CC(=O)NCc2ccc(OC)cc2)c(=O)c1=O ZINC000033268677 527361871 /nfs/dbraw/zinc/36/18/71/527361871.db2.gz CVRIZTIKTAHZJX-UHFFFAOYSA-N 0 0 379.416 1.674 50 30 GDEARN O=C(C=Cc1ccco1)C[C@]1(O)C(=O)N(CN2CCOCC2)c2ccccc21 ZINC000034792911 527658767 /nfs/dbraw/zinc/65/87/67/527658767.db2.gz ODTQNXDIQLBYIL-GIWCCYDRSA-N 0 0 382.416 1.776 50 30 GDEARN COc1nccc(N2CCn3nc(CCC(=O)N4CCCC4)cc3C2)c1C#N ZINC000082120989 537145782 /nfs/dbraw/zinc/14/57/82/537145782.db2.gz PKUWMNPHSFAQOO-UHFFFAOYSA-N 0 0 380.452 1.734 50 30 GDEARN CCNS(=O)(=O)c1ccc(C(=O)OCC(=O)Nc2ccc(C#N)cc2)cc1 ZINC000032947110 570324950 /nfs/dbraw/zinc/32/49/50/570324950.db2.gz CVRJEAWJCPNDGL-UHFFFAOYSA-N 0 0 387.417 1.652 50 30 GDEARN C=CCn1c(SCC(=O)Nc2cc(C)on2)nnc1[C@@H]1CCS(=O)(=O)C1 ZINC000012979303 570385973 /nfs/dbraw/zinc/38/59/73/570385973.db2.gz NKSHCHCMXJLHPH-LLVKDONJSA-N 0 0 397.482 1.393 50 30 GDEARN NC(=S)NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccccc1 ZINC000005317274 570433966 /nfs/dbraw/zinc/43/39/66/570433966.db2.gz STGKMQBGMUCJQO-PJMHOZITSA-N 0 0 398.404 1.515 50 30 GDEARN COc1cc([C@@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CCC3)ccc1O ZINC000006480046 570447944 /nfs/dbraw/zinc/44/79/44/570447944.db2.gz LHIMOJROCMQGQY-HNNXBMFYSA-N 0 0 383.404 1.363 50 30 GDEARN CC(C)Cn1c(N=NCc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000006015135 570464534 /nfs/dbraw/zinc/46/45/34/570464534.db2.gz NJOMMLYPBFLZBG-QGMBQPNBSA-N 0 0 385.384 1.434 50 30 GDEARN N#Cc1ccc(C(=O)OCc2cccc(S(=O)(=O)N3CCOCC3)c2)cc1 ZINC000006638529 570512408 /nfs/dbraw/zinc/51/24/08/570512408.db2.gz MDYUBKNRBVKBAO-UHFFFAOYSA-N 0 0 386.429 1.936 50 30 GDEARN COc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000006658964 570522490 /nfs/dbraw/zinc/52/24/90/570522490.db2.gz NXKXHXHPOOKDDW-GUYVNSAISA-N 0 0 396.490 1.476 50 30 GDEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1 ZINC000008740695 570538980 /nfs/dbraw/zinc/53/89/80/570538980.db2.gz XRHWRRYSBIQFGW-GROYHEBESA-N 0 0 383.404 1.429 50 30 GDEARN CC(C)(C)c1ccc(OC[C@H](O)Cn2c(=O)c(C#N)c3n(c2=O)CCC3)cc1 ZINC000022835286 570555527 /nfs/dbraw/zinc/55/55/27/570555527.db2.gz RMPCNBGHZYDOCV-OAHLLOKOSA-N 0 0 383.448 1.565 50 30 GDEARN COC(=O)c1cccc(S(=O)(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)c1 ZINC000024357873 570666581 /nfs/dbraw/zinc/66/65/81/570666581.db2.gz ZLSRRHRBKFJKEI-UHFFFAOYSA-N 0 0 399.472 1.851 50 30 GDEARN COc1ccc(-c2csc(C3=C(N)N(C[C@H](C)O)CC3=O)n2)cc1OC ZINC000013687951 570668492 /nfs/dbraw/zinc/66/84/92/570668492.db2.gz WMJMLFNUJIPWNE-JTQLQIEISA-N 0 0 375.450 1.720 50 30 GDEARN CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCO[C@@H](c3ccc(F)cc3)C2)CC1 ZINC000242191401 570688457 /nfs/dbraw/zinc/68/84/57/570688457.db2.gz XFGFEPXUUNUQEJ-VQTJNVASSA-N 0 0 388.487 1.891 50 30 GDEARN CCNc1cc(N2CCC(CCC(=O)N3CCN(CCC#N)CC3)CC2)ncn1 ZINC000065274040 570776323 /nfs/dbraw/zinc/77/63/23/570776323.db2.gz FKGIALFHMCNEBU-UHFFFAOYSA-N 0 0 399.543 1.963 50 30 GDEARN O=C1C[C@H](c2ccccc2)N2NC(=NS(=O)(=O)c3ccc(F)cc3)NC2=N1 ZINC000005928752 570804515 /nfs/dbraw/zinc/80/45/15/570804515.db2.gz CMVCSCJAIFZMSQ-CQSZACIVSA-N 0 0 387.396 1.308 50 30 GDEARN COc1cc2c(cc1OC)CN(C(=O)Cn1nc(C)c(C)c(C#N)c1=O)CC2 ZINC000007385266 570836149 /nfs/dbraw/zinc/83/61/49/570836149.db2.gz NAXHIJOWHJAFIP-UHFFFAOYSA-N 0 0 382.420 1.334 50 30 GDEARN C#C[C@@H](NS(=O)(=O)c1ccc(C(=O)NCC(F)(F)F)cc1)[C@H]1CCOC1 ZINC000170616417 570873867 /nfs/dbraw/zinc/87/38/67/570873867.db2.gz CFMUAOSSNLKLHX-GXTWGEPZSA-N 0 0 390.383 1.295 50 30 GDEARN COC(=O)C1C=CC(=NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)N=C2C)C=C1 ZINC000334158010 570875863 /nfs/dbraw/zinc/87/58/63/570875863.db2.gz HVAMNTWKSOUHSG-IOIWYGQXSA-N 0 0 377.422 1.259 50 30 GDEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)CN1c2ccccc2SCC1=O ZINC000007576512 570917231 /nfs/dbraw/zinc/91/72/31/570917231.db2.gz PMBRGKJZJHCNJM-SFHVURJKSA-N 0 0 375.450 1.723 50 30 GDEARN C[C@@H](C#N)NC(=O)c1sccc1S(=O)(=O)NC[C@H](O)c1ccccc1 ZINC000888097045 657861976 /nfs/dbraw/zinc/86/19/76/657861976.db2.gz XBFHEIUKDUQELA-AAEUAGOBSA-N 0 0 379.463 1.402 50 30 GDEARN N#Cc1ccc(-c2cccc(C(=O)N3CCN(CCOCCO)CC3)c2)cc1 ZINC000426398051 231215660 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/nfs/dbraw/zinc/20/69/75/518206975.db2.gz WWDGSKJALXXVTJ-DNQHLSNTSA-N 0 0 387.373 1.765 50 30 GDEARN C#CCOC[C@H](O)CN(CC)Cc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000036160982 518309024 /nfs/dbraw/zinc/30/90/24/518309024.db2.gz FOOJTVDENSKPBN-CYBMUJFWSA-N 0 0 375.494 1.696 50 30 GDEARN C#CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1c(Cl)cccc1Cl ZINC000013512734 518337732 /nfs/dbraw/zinc/33/77/32/518337732.db2.gz SOPRHHRJIINIHH-UHFFFAOYSA-N 0 0 393.230 1.801 50 30 GDEARN C=C(Br)CSc1nnc(SCC(=O)N(CC)CC)n1N ZINC000048833955 518585474 /nfs/dbraw/zinc/58/54/74/518585474.db2.gz GLJCJLYZWIGCPY-UHFFFAOYSA-N 0 0 380.337 1.953 50 30 GDEARN C=CCN1C(=NC(=O)Cc2ccccc2OC)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000017028700 518822583 /nfs/dbraw/zinc/82/25/83/518822583.db2.gz VAIVIJVODCTOMH-ZMCZCCMCSA-N 0 0 380.491 1.521 50 30 GDEARN C=CCNC(=O)NC(=O)CN1C(=O)N[C@@](C)(c2cccc3ccccc32)C1=O ZINC000003516697 518905078 /nfs/dbraw/zinc/90/50/78/518905078.db2.gz XFHVZOVKBUNVOB-FQEVSTJZSA-N 0 0 380.404 1.619 50 30 GDEARN C=CCNC(=O)NCCCS(=O)(=O)N1CCN(c2ccc(OC)cc2)CC1 ZINC000036709110 518908310 /nfs/dbraw/zinc/90/83/10/518908310.db2.gz IKHGGVQOWBNVIB-UHFFFAOYSA-N 0 0 396.513 1.022 50 30 GDEARN C=CCc1ccc(OCC(=O)N2CCCC[C@@H]2CNS(C)(=O)=O)c(OC)c1 ZINC000030583936 519134824 /nfs/dbraw/zinc/13/48/24/519134824.db2.gz GONGCWBGQRKGAH-MRXNPFEDSA-N 0 0 396.509 1.733 50 30 GDEARN C=CCn1c(=N)c(C(=O)NC[C@@H]2CCCO2)cc2c1nc1ccccn1c2=O ZINC000100627488 519151868 /nfs/dbraw/zinc/15/18/68/519151868.db2.gz BSBRSVRQAVQZOA-ZDUSSCGKSA-N 0 0 379.420 1.223 50 30 GDEARN C=CCn1c(=O)c2c3c(sc2nc1SCC(=O)NCCCO)CCC3 ZINC000002279903 519159996 /nfs/dbraw/zinc/15/99/96/519159996.db2.gz QBOHRKDFHMDHDL-UHFFFAOYSA-N 0 0 379.507 1.723 50 30 GDEARN C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCC[NH+](C)C)c1=O ZINC000100643332 519260993 /nfs/dbraw/zinc/26/09/93/519260993.db2.gz MLPOPNJXTRZFDU-UHFFFAOYSA-N 0 0 375.425 1.202 50 30 GDEARN COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)[C@H]1C=[N+](C)[O-] ZINC000100277074 522867216 /nfs/dbraw/zinc/86/72/16/522867216.db2.gz KYCLTSDYQIAOSW-HXJASHHUSA-N 0 0 376.409 1.363 50 30 GDEARN C[C@@H](CO)NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000013733184 524803115 /nfs/dbraw/zinc/80/31/15/524803115.db2.gz MLNZBQZSKVOTPJ-IMMGQNJASA-N 0 0 397.383 1.907 50 30 GDEARN Cc1ccc([C@@H]2CCCN2C(=O)C(=O)Nc2ncn(CC(=O)N(C)C)n2)cc1C ZINC000095461334 525807332 /nfs/dbraw/zinc/80/73/32/525807332.db2.gz KHQJCDCSLYOSIK-INIZCTEOSA-N 0 0 398.467 1.935 50 30 GDEARN C[C@@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC1(C#N)CCCCC1 ZINC000006354377 525888263 /nfs/dbraw/zinc/88/82/63/525888263.db2.gz QNRRFTGLPIMSQP-CYBMUJFWSA-N 0 0 383.404 1.557 50 30 GDEARN Cn1c2nc(N=NCc3ccncc3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000004312558 527121334 /nfs/dbraw/zinc/12/13/34/527121334.db2.gz ULWYBYXIZFTGKM-WSDLNYQXSA-N 0 0 389.419 1.323 50 30 GDEARN C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1C1CC1 ZINC000021143866 570284076 /nfs/dbraw/zinc/28/40/76/570284076.db2.gz GLSRQMNBORSHIE-UHFFFAOYSA-N 0 0 393.494 1.720 50 30 GDEARN C=CCNc1nc(C(=O)OCC(=O)NC2CCN(C(=O)OCC)CC2)cs1 ZINC000027675451 570308472 /nfs/dbraw/zinc/30/84/72/570308472.db2.gz FUGQAZFEDOERLG-UHFFFAOYSA-N 0 0 396.469 1.635 50 30 GDEARN N#CCCn1cc(C(=O)CN2CCN(CC(=O)NC3CC3)CC2)c2ccccc21 ZINC000022924646 570336081 /nfs/dbraw/zinc/33/60/81/570336081.db2.gz AYGVSYRARGKAKY-UHFFFAOYSA-N 0 0 393.491 1.634 50 30 GDEARN COc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc(C#N)cc3)CC2)cc1 ZINC000006237148 570346037 /nfs/dbraw/zinc/34/60/37/570346037.db2.gz MASXSJSMEHKNAN-UHFFFAOYSA-N 0 0 385.445 1.714 50 30 GDEARN Cc1ccc(S(=O)(=O)N=C2N[C@@H](CO)[C@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 ZINC000004370841 570371878 /nfs/dbraw/zinc/37/18/78/570371878.db2.gz FMTRTSVAICLGPT-HOTGVXAUSA-N 0 0 391.405 1.670 50 30 GDEARN CCCCn1c([N-][NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004816251 570408271 /nfs/dbraw/zinc/40/82/71/570408271.db2.gz RTDWCNKOUYFZDO-UDWIEESQSA-N 0 0 383.456 1.735 50 30 biogenic GDEARN COc1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 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C[C@@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O ZINC000058202955 230940725 /nfs/dbraw/zinc/94/07/25/230940725.db2.gz YFMBAVNILNANTA-IBGZPJMESA-N 0 0 379.420 1.668 50 30 GDEARN CCOC(=O)CSc1nc(N2CCOCC2)c2c(c1C#N)CCN(C)C2 ZINC000016361552 210188613 /nfs/dbraw/zinc/18/86/13/210188613.db2.gz ROMXGBAGXPTOID-UHFFFAOYSA-N 0 0 376.482 1.433 50 30 GDEARN COc1ccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000015894510 210180135 /nfs/dbraw/zinc/18/01/35/210180135.db2.gz NXKXHXHPOOKDDW-NIAGPJIISA-N 0 0 396.490 1.476 50 30 GDEARN C[C@@H](C(=O)OCC(=O)Nc1ccc(C#N)cc1)N1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000015635000 210160254 /nfs/dbraw/zinc/16/02/54/210160254.db2.gz KGLJCOLKCINLKU-APHBMKBZSA-N 0 0 383.404 1.604 50 30 GDEARN COc1ccccc1CN1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000005246001 530539106 /nfs/dbraw/zinc/53/91/06/530539106.db2.gz FBPONFRTEJXFRP-ZMCZCCMCSA-N 0 0 382.507 1.948 50 30 GDEARN CC(=O)c1cccc(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000006659816 530542353 /nfs/dbraw/zinc/54/23/53/530542353.db2.gz HRQDJXVZRYLQBW-AYGAQVIVSA-N 0 0 377.447 1.404 50 30 GDEARN N#CCCNC(=O)CSc1ccc(S(=O)(=O)N2CCCCCC2)cn1 ZINC000007372841 530545939 /nfs/dbraw/zinc/54/59/39/530545939.db2.gz HIWGBVOMPXPYNS-UHFFFAOYSA-N 0 0 382.511 1.768 50 30 GDEARN COCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C(C)=O)cc1 ZINC000102663502 530828581 /nfs/dbraw/zinc/82/85/81/530828581.db2.gz XTKPFJXAXGTYIJ-BKJYESAMSA-N 0 0 382.463 1.137 50 30 GDEARN C[C@@H](OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)C(=O)Nc1ccc(C(N)=O)cc1 ZINC000012876231 210022999 /nfs/dbraw/zinc/02/29/99/210022999.db2.gz OUPWANAPLPWCTJ-CHWSQXEVSA-N 0 0 381.388 1.995 50 30 GDEARN COc1ccc(S(=O)(=O)N2CCN(c3nnc(C)c(C)c3C#N)CC2)cc1 ZINC000012750262 210000908 /nfs/dbraw/zinc/00/09/08/210000908.db2.gz JBCUDKQHXHUALR-UHFFFAOYSA-N 0 0 387.465 1.485 50 30 GDEARN CNC(=S)N/N=C/c1ccccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000008861731 209803780 /nfs/dbraw/zinc/80/37/80/209803780.db2.gz SHWTYSIUQDCUJT-LICLKQGHSA-N 0 0 394.434 1.790 50 30 GDEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@H]1c1cccnc1)c1ccccc1 ZINC000008914020 209805049 /nfs/dbraw/zinc/80/50/49/209805049.db2.gz QTGYQIMPASJPHK-RDJZCZTQSA-N 0 0 398.440 1.847 50 30 GDEARN Cc1c(C)n(Cc2ccccc2)c(N(S(C)(=O)=O)S(C)(=O)=O)c1C#N ZINC000005724510 209610783 /nfs/dbraw/zinc/61/07/83/209610783.db2.gz NDRODMVCOKGRRT-UHFFFAOYSA-N 0 0 381.479 1.751 50 30 GDEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(O)c1 ZINC000001459755 209329914 /nfs/dbraw/zinc/32/99/14/209329914.db2.gz ALQSCJGKNSDRSR-OAHLLOKOSA-N 0 0 387.395 1.955 50 30 GDEARN C#CCN(C(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C)[C@H]1CCS(=O)(=O)C1 ZINC000089520896 209234766 /nfs/dbraw/zinc/23/47/66/209234766.db2.gz SKLMMPMKLILRFC-KRWDZBQOSA-N 0 0 399.472 1.321 50 30 GDEARN C=CCn1c(SCC(=O)NC2CCCC2)nnc1[C@H]1CCS(=O)(=O)C1 ZINC000009113097 209162326 /nfs/dbraw/zinc/16/23/26/209162326.db2.gz HNXVORASXYCEKG-LBPRGKRZSA-N 0 0 384.527 1.517 50 30 GDEARN C=CCN1N=C(C)Cn2c1nc1c2c(=O)n(C/C=C/c2ccccc2)c(=O)n1C ZINC000008725031 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/nfs/dbraw/zinc/18/88/67/519188867.db2.gz JTZMSYLTJODRGF-UHFFFAOYSA-N 0 0 390.465 1.815 50 30 GDEARN C=CCn1nc(C(=O)[O-])c2c1CC[C@H]([NH2+]C1CCN(c3cnccn3)CC1)C2 ZINC000067673472 519289142 /nfs/dbraw/zinc/28/91/42/519289142.db2.gz ITXPRTQMCDFSPW-HNNXBMFYSA-N 0 0 382.468 1.673 50 30 GDEARN CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCO[C@H](c3ccc(F)cc3)C2)CC1 ZINC000092617368 519788621 /nfs/dbraw/zinc/78/86/21/519788621.db2.gz XFGFEPXUUNUQEJ-UXHICEINSA-N 0 0 388.487 1.891 50 30 GDEARN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000003507848 519807654 /nfs/dbraw/zinc/80/76/54/519807654.db2.gz JCHLLLWQVPVFDS-MRXNPFEDSA-N 0 0 386.857 1.955 50 30 GDEARN CC(C)[C@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1CCCO ZINC000006366321 519829037 /nfs/dbraw/zinc/82/90/37/519829037.db2.gz NVBQSIIMHAXDDP-IBGZPJMESA-N 0 0 388.493 1.925 50 30 GDEARN CC(C)c1noc(COC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)n1 ZINC000022750990 519904784 /nfs/dbraw/zinc/90/47/84/519904784.db2.gz BFMFYTLISVAZIE-UHFFFAOYSA-N 0 0 378.410 1.742 50 30 GDEARN CCCCCCCCn1c(SCC(N)=O)nc2c1c(=O)n(C)c(=O)n2C ZINC000098003575 520049687 /nfs/dbraw/zinc/04/96/87/520049687.db2.gz XJKZNIJXIRHEMM-UHFFFAOYSA-N 0 0 381.502 1.372 50 30 biogenic GDEARN COCCCNC(=S)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000013544949 522995016 /nfs/dbraw/zinc/99/50/16/522995016.db2.gz ZPCRJFVXJFAWOE-UHFFFAOYSA-N 0 0 387.527 1.324 50 30 GDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2ccc(O)c(OC)c2)cc1 ZINC000103602187 523373669 /nfs/dbraw/zinc/37/36/69/523373669.db2.gz UCCYFUOXSCGDGZ-GHNGSUTGSA-N 0 0 399.399 1.823 50 30 GDEARN COc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1 ZINC000004199570 523447657 /nfs/dbraw/zinc/44/76/57/523447657.db2.gz ODWJNXUSSZJOJB-XSFVSMFZSA-N 0 0 383.456 1.763 50 30 GDEARN CC[C@@](C)(C#N)NC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1 ZINC000058440474 523630391 /nfs/dbraw/zinc/63/03/91/523630391.db2.gz AJBVCPIHAIHIBO-IYOUNJFTSA-N 0 0 379.482 1.907 50 30 GDEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccccn2)o1 ZINC000102873882 525945136 /nfs/dbraw/zinc/94/51/36/525945136.db2.gz HYXYCEFREJRFAP-GHNGSUTGSA-N 0 0 397.431 1.737 50 30 GDEARN CC(=O)NCc1cc2n(n1)CCN(C(=O)c1cccc(C#CC(C)(C)O)c1)C2 ZINC000426515752 526799313 /nfs/dbraw/zinc/79/93/13/526799313.db2.gz QQUDTGSRWAVSPW-UHFFFAOYSA-N 0 0 380.448 1.298 50 30 GDEARN Nc1nc(SCC(=O)Nc2nc[nH]n2)ncc1S(=O)(=O)c1cccs1 ZINC000033302060 527558808 /nfs/dbraw/zinc/55/88/08/527558808.db2.gz GRXPTEMMUQRTAR-UHFFFAOYSA-N 0 0 397.467 1.452 50 30 GDEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1)[C@@H]1CCCO1 ZINC000005307645 527662817 /nfs/dbraw/zinc/66/28/17/527662817.db2.gz SXMQPBLYHJDXEH-BKBLDBCESA-N 0 0 394.518 1.505 50 30 GDEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1)c1ccccc1 ZINC000004041545 527672163 /nfs/dbraw/zinc/67/21/63/527672163.db2.gz CMAAHZZCXLPNLF-LJQANCHMSA-N 0 0 393.443 1.992 50 30 GDEARN CCCCCCCCn1c(SC[C@@H](O)CO)nc2c1c(=O)[nH]c(=O)n2C ZINC000053307211 528132946 /nfs/dbraw/zinc/13/29/46/528132946.db2.gz QCSOKAKBFOYLEH-LBPRGKRZSA-N 0 0 384.502 1.229 50 30 GDEARN C=CCS(=O)(=O)N1CCC[C@H](CNC(=O)COc2ccccc2OC)C1 ZINC000012758998 570238326 /nfs/dbraw/zinc/23/83/26/570238326.db2.gz YGVVQXIKVVXOFF-OAHLLOKOSA-N 0 0 382.482 1.418 50 30 GDEARN C=C(C)CN(CC)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(OC)cc1F ZINC000015078166 570246809 /nfs/dbraw/zinc/24/68/09/570246809.db2.gz PXSZEUXUBRSXPB-SFHVURJKSA-N 0 0 377.460 1.949 50 30 GDEARN CCn1cc(C#N)c(=O)n(CC(=O)Nc2cccc(-c3csc(C)n3)c2)c1=O ZINC000010853863 570324904 /nfs/dbraw/zinc/32/49/04/570324904.db2.gz WXWMOFWOAJWKIN-UHFFFAOYSA-N 0 0 395.444 1.972 50 30 GDEARN C=CCn1c(NN=Cc2c(F)cccc2Cl)nc2c1c(=O)n(C)c(=O)n2C ZINC000004135222 570358970 /nfs/dbraw/zinc/35/89/70/570358970.db2.gz SDFXCAWVBXNUGP-AWQFTUOYSA-N 0 0 390.806 1.858 50 30 GDEARN CCOC(=O)[C@]1(C#N)[C@H](c2ccsc2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21 ZINC000229894807 570378549 /nfs/dbraw/zinc/37/85/49/570378549.db2.gz WJXIZLBMJFLASA-MKSNKDDYSA-N 0 0 385.445 1.486 50 30 GDEARN C=C(C)Cn1c(N=NC(C)c2ccc(OC)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004891249 570415637 /nfs/dbraw/zinc/41/56/37/570415637.db2.gz UGCPSGBXYXRADB-WSDLNYQXSA-N 0 0 382.424 1.844 50 30 GDEARN C[C@@]1(c2ccc(F)c(F)c2)NC(=O)N(CC(=O)NC2(C#N)CCCC2)C1=O ZINC000016463595 570422240 /nfs/dbraw/zinc/42/22/40/570422240.db2.gz GONGCUHGZUORFH-KRWDZBQOSA-N 0 0 376.363 1.684 50 30 GDEARN CNC(=O)/C(C#N)=c1/s/c(=C/c2cccc(OC)c2)c(=O)n1-c1ccccc1 ZINC000005177570 570494448 /nfs/dbraw/zinc/49/44/48/570494448.db2.gz OHTWQDHSQRDUPA-QMMKPUIDSA-N 0 0 391.452 1.157 50 30 GDEARN C=CCn1c(=O)c2c(nc3n2c(C)c(C)n3-c2ccccc2OC)n(C)c1=O ZINC000004250809 570496465 /nfs/dbraw/zinc/49/64/65/570496465.db2.gz IPERMIQDTNLYQJ-UHFFFAOYSA-N 0 0 379.420 1.950 50 30 GDEARN Cc1ccccc1CN=Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000005201129 570504698 /nfs/dbraw/zinc/50/46/98/570504698.db2.gz NSANGRWTJWTUPL-XSFVSMFZSA-N 0 0 383.456 1.299 50 30 GDEARN CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]1C[C@@H](O)[C@H]1[C@H]3CCC(=O)C=C3CC[C@@H]21 ZINC000253534633 570733023 /nfs/dbraw/zinc/73/30/23/570733023.db2.gz HSCLQFZZZGUPRN-TYINLYHXSA-N 0 0 376.449 1.572 50 30 GDEARN N#Cc1ccccc1OCC(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000003259554 570843720 /nfs/dbraw/zinc/84/37/20/570843720.db2.gz QFEBBMNSJPLGRF-UHFFFAOYSA-N 0 0 397.387 1.058 50 30 GDEARN O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1)[C@@H]1CCCO1 ZINC000102708696 570857766 /nfs/dbraw/zinc/85/77/66/570857766.db2.gz FTNAXIHYLYFPCU-VAMXVVNJSA-N 0 0 398.481 1.602 50 30 GDEARN CN(CC(=O)Nc1cccc(-c2nnco2)c1)S(=O)(=O)c1ccccc1C#N ZINC000023146686 570916449 /nfs/dbraw/zinc/91/64/49/570916449.db2.gz BTHZESHCYVJBOM-UHFFFAOYSA-N 0 0 397.416 1.867 50 30 GDEARN C#CCN(Cc1ccc(C)cc1)C(=O)NC1CCN(S(=O)(=O)CC)CC1 ZINC000058202551 570984166 /nfs/dbraw/zinc/98/41/66/570984166.db2.gz DIICMFWCMPSKSX-UHFFFAOYSA-N 0 0 377.510 1.954 50 30 GDEARN C=CCn1c2ccccc2nc1[C@H]1N[C@@](C)(C(=O)OC)[C@H]2C(=O)N(C)C(=O)[C@@H]12 ZINC000065491270 571001179 /nfs/dbraw/zinc/00/11/79/571001179.db2.gz NLNZSMNCJSKTJR-GXNBUGAJSA-N 0 0 382.420 1.029 50 30 GDEARN CCOCCC[NH+]=C(Nc1cccc(C(=O)[O-])c1)N1CCN(C(C)=O)CC1 ZINC000046021946 571012411 /nfs/dbraw/zinc/01/24/11/571012411.db2.gz ZVFVVHCLPQWNEM-UHFFFAOYSA-N 0 0 376.457 1.743 50 30 GDEARN N#CCCN1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]C[C@H]2CCCO2)CC1 ZINC000046022145 571012626 /nfs/dbraw/zinc/01/26/26/571012626.db2.gz FNUUQQGQKQZYTC-GOSISDBHSA-N 0 0 385.468 1.672 50 30 GDEARN Fc1ccc(C=NN=c2cc(N3CCOCC3)[nH]c(N3CCOCC3)n2)cc1 ZINC000252621025 571033112 /nfs/dbraw/zinc/03/31/12/571033112.db2.gz MRFJNKHBZQXROH-UHFFFAOYSA-N 0 0 386.431 1.735 50 30 GDEARN COc1cccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000015894502 210180057 /nfs/dbraw/zinc/18/00/57/210180057.db2.gz VYFLOLJCNFSFPG-NIAGPJIISA-N 0 0 396.490 1.476 50 30 GDEARN CC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)ccc1OCC(N)=O ZINC000004195509 530535480 /nfs/dbraw/zinc/53/54/80/530535480.db2.gz XSLYQTAZRJRAMG-CQSZACIVSA-N 0 0 382.214 1.530 50 30 GDEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000005204784 530538452 /nfs/dbraw/zinc/53/84/52/530538452.db2.gz MBUQMGSBCZUCJQ-OVJMFRMASA-N 0 0 388.898 1.583 50 30 GDEARN COc1ccccc1CN1/C(=N/C(=O)C(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000005246003 530539040 /nfs/dbraw/zinc/53/90/40/530539040.db2.gz FBPONFRTEJXFRP-VWJITQGSSA-N 0 0 382.507 1.948 50 30 GDEARN C=CCn1c2ncn(Cc3nc(N)nc(N(C)C)n3)c(=O)c2sc1=S ZINC000023106927 530574247 /nfs/dbraw/zinc/57/42/47/530574247.db2.gz PCKGHMLHJXBQTM-UHFFFAOYSA-N 0 0 376.471 1.056 50 30 GDEARN COc1ccccc1CN1/C(=N/C(=O)C2CC2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000009452679 530551148 /nfs/dbraw/zinc/55/11/48/530551148.db2.gz KKGTVTPICBUGJJ-VWJITQGSSA-N 0 0 380.491 1.702 50 30 GDEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)CSc1nnc(-c2ccco2)n1N ZINC000013134354 210053906 /nfs/dbraw/zinc/05/39/06/210053906.db2.gz IRNYFTBTQFZLEH-UHFFFAOYSA-N 0 0 385.365 1.763 50 30 GDEARN CN(C)S(=O)(=O)c1cccc(NC(=O)COC(=O)c2ccc(C#N)cc2)c1 ZINC000005788832 209614788 /nfs/dbraw/zinc/61/47/88/209614788.db2.gz YTHLNDDPSVZWAB-UHFFFAOYSA-N 0 0 387.417 1.604 50 30 GDEARN COc1ccc(S(=O)(=O)N(C)C)cc1NCC(=O)Nc1cccc(C#N)c1 ZINC000005688129 209610081 /nfs/dbraw/zinc/61/00/81/209610081.db2.gz WAXYWQKCXGWIHY-UHFFFAOYSA-N 0 0 388.449 1.868 50 30 GDEARN COC(=O)C[C@@H](C(=O)OC)N(C(C)=O)C1=C(Cl)C(=O)c2ccccc2C1=O ZINC000003195044 209415427 /nfs/dbraw/zinc/41/54/27/209415427.db2.gz FFNIYJKXYIFIEY-LBPRGKRZSA-N 0 0 393.779 1.469 50 30 GDEARN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)C(OC)(OC)C1(OC)OC ZINC000000721507 209262910 /nfs/dbraw/zinc/26/29/10/209262910.db2.gz KYNZTPAPWKUMGD-GDBMZVCRSA-N 0 0 394.380 1.743 50 30 GDEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1cccc(O)c1 ZINC000006624076 209233476 /nfs/dbraw/zinc/23/34/76/209233476.db2.gz PHVOCIXYBIQQKE-INIZCTEOSA-N 0 0 396.443 1.992 50 30 biogenic GDEARN C#CCN(Cc1ccco1)Cc1cnc(S(C)(=O)=O)n1C[C@@H]1CCCO1 ZINC000020110034 209175526 /nfs/dbraw/zinc/17/55/26/209175526.db2.gz NZUNTLXCGQGDNG-KRWDZBQOSA-N 0 0 377.466 1.694 50 30 GDEARN C=CCNC(=S)NNc1ccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)cn1 ZINC000007581910 209152489 /nfs/dbraw/zinc/15/24/89/209152489.db2.gz IPPNWMWGWKQYAE-STQMWFEESA-N 0 0 383.543 1.725 50 30 GDEARN C=CCNC(=O)C(=O)NC[C@@H](c1ccco1)S(=O)(=O)c1ccc(F)cc1 ZINC000004519182 209138523 /nfs/dbraw/zinc/13/85/23/209138523.db2.gz WEEQSRMYQKPMTN-HNNXBMFYSA-N 0 0 380.397 1.352 50 30 GDEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1ccc(OC)c(OC)c1 ZINC000004278880 209137441 /nfs/dbraw/zinc/13/74/41/209137441.db2.gz YXPRUMQRQLZMOD-HNNXBMFYSA-N 0 0 399.403 1.641 50 30 GDEARN C[C@@H](OC(=O)CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1cccc(C#N)c1 ZINC000102371005 211614045 /nfs/dbraw/zinc/61/40/45/211614045.db2.gz SJDVECFWXOFSPN-XYPHTWIQSA-N 0 0 395.415 1.770 50 30 GDEARN CCn1cnc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)c1 ZINC000064957961 210957699 /nfs/dbraw/zinc/95/76/99/210957699.db2.gz ZTBGAMVXKBVYMX-HNNXBMFYSA-N 0 0 387.465 1.814 50 30 GDEARN N#Cc1ccc(CSCC(=O)N2CCC[C@@H](C(=O)N3CCOCC3)C2)cc1 ZINC000048148884 210846694 /nfs/dbraw/zinc/84/66/94/210846694.db2.gz SDPCMDXFOQRDBZ-GOSISDBHSA-N 0 0 387.505 1.889 50 30 GDEARN Cc1sc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)c(C#N)c1C ZINC000022379491 210412769 /nfs/dbraw/zinc/41/27/69/210412769.db2.gz NIEUBXRHJZVGLM-LLVKDONJSA-N 0 0 394.478 1.341 50 30 GDEARN NC1=C(c2nc(-c3ccccc3)cs2)C(=O)CN1[C@H]1CCS(=O)(=O)C1 ZINC000009052471 221069086 /nfs/dbraw/zinc/06/90/86/221069086.db2.gz XIMAPSMJLMWCGQ-LBPRGKRZSA-N 0 0 375.475 1.509 50 30 GDEARN CCOc1cc(C#N)ccc1OCC(=O)N1C[C@H](C(N)=O)Oc2ccccc21 ZINC000040012202 132392356 /nfs/dbraw/zinc/39/23/56/132392356.db2.gz JXEYTMBRTMBNIS-GOSISDBHSA-N 0 0 381.388 1.615 50 30 GDEARN N#Cc1cccnc1N1CCC(CNC(=O)Cn2c(=O)oc3ccccc32)CC1 ZINC000070929280 136165322 /nfs/dbraw/zinc/16/53/22/136165322.db2.gz UYAAZTZPRFAQHB-UHFFFAOYSA-N 0 0 391.431 1.894 50 30 GDEARN Cc1ccc(NC(=O)C(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1C ZINC000206607297 136199303 /nfs/dbraw/zinc/19/93/03/136199303.db2.gz NWTAKEMITFEOKH-UHFFFAOYSA-N 0 0 392.463 1.936 50 30 GDEARN CCCc1noc(CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)n1 ZINC000040049813 221898832 /nfs/dbraw/zinc/89/88/32/221898832.db2.gz RYERNFDFPGUWQC-UHFFFAOYSA-N 0 0 375.454 1.400 50 30 GDEARN C#CCNS(=O)(=O)c1cccc(C(=O)N(C)CCOc2ccccc2F)c1 ZINC000016263383 518290661 /nfs/dbraw/zinc/29/06/61/518290661.db2.gz MOVUNGDNIJVULO-UHFFFAOYSA-N 0 0 390.436 1.888 50 30 GDEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)Cn1cc(C)c(=O)[nH]c1=O ZINC000055360108 518798856 /nfs/dbraw/zinc/79/88/56/518798856.db2.gz KGFMTJSZHSBRHZ-UHFFFAOYSA-N 0 0 381.392 1.110 50 30 GDEARN C=CCN1C(=O)CSc2cnn(CC(=O)NCc3ccc(F)cc3)c(=O)c21 ZINC000065132965 518836681 /nfs/dbraw/zinc/83/66/81/518836681.db2.gz IBNQGBLWOFMCPY-UHFFFAOYSA-N 0 0 388.424 1.324 50 30 GDEARN C=CCOc1ccc(/C=C/C(=O)OCC(=O)N(C)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000005079601 519013559 /nfs/dbraw/zinc/01/35/59/519013559.db2.gz APGIEJJNQGOPSS-YXMGTMDOSA-N 0 0 393.461 1.453 50 30 GDEARN C=CCn1c2nc3ccc(C)cn3c(=O)c2cc(C(=O)NC[C@@H]2CCCO2)c1=N ZINC000100627500 519272458 /nfs/dbraw/zinc/27/24/58/519272458.db2.gz CHPZDRFCTSTCFO-AWEZNQCLSA-N 0 0 393.447 1.532 50 30 GDEARN CC(C)C(=O)N1CCN(CCNC=C2C(=O)CC(c3ccco3)CC2=O)CC1 ZINC000100428864 519473399 /nfs/dbraw/zinc/47/33/99/519473399.db2.gz HSMGITRHXJJYLU-UHFFFAOYSA-N 0 0 387.480 1.569 50 30 GDEARN CC(C)NC(=O)COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1 ZINC000001220413 519708927 /nfs/dbraw/zinc/70/89/27/519708927.db2.gz ONQATJXZQLLGKK-XDHOZWIPSA-N 0 0 375.450 1.902 50 30 GDEARN CNC(=O)c1c(=O)n(N=Cc2ccc(C)cc2)[n-][n+]1CC(=O)c1ccccc1 ZINC000033431755 521779386 /nfs/dbraw/zinc/77/93/86/521779386.db2.gz OQYQZPNTSCRESN-WSDLNYQXSA-O 0 0 378.412 1.309 50 30 GDEARN COc1cc(/C=N\NS(=O)(=O)c2ccc(OC)c(OC)c2)cc(OC)c1O ZINC000032575648 522007301 /nfs/dbraw/zinc/00/73/01/522007301.db2.gz QGAHFKDVUNPBQV-ZDLGFXPLSA-N 0 0 396.421 1.739 50 30 GDEARN CC(=O)O[C@@]12C[C@@H](C)[C@]3(O)[C@@H]4C=C(C)C(=O)[C@@]4(O)CC(CO)=C[C@H]3[C@@H]1C2(C)C ZINC000003915682 560123520 /nfs/dbraw/zinc/12/35/20/560123520.db2.gz BOJKFRKNLSCGHY-HXGSDTCMSA-N 0 0 390.476 1.530 50 30 biogenic,in-vivo GDEARN CO[C@@H]1O[C@@H]2CC[C@H](c3ccccc3)C[C@@H]2[C@H](OS(C)(=O)=O)[C@H]1NC(C)=O ZINC000257346832 570273915 /nfs/dbraw/zinc/27/39/15/570273915.db2.gz APVZUSAWSSRGCT-DTXAGUPXSA-N 0 0 397.493 1.791 50 30 GDEARN C[C@@H](OC(=O)[C@@H](Cc1ccccc1)NC(N)=O)C(=O)Nc1ccc(C#N)cc1 ZINC000014231404 570302609 /nfs/dbraw/zinc/30/26/09/570302609.db2.gz USQRMYDHZPPVNE-CXAGYDPISA-N 0 0 380.404 1.708 50 30 GDEARN C=CCNC(=O)NC(=O)CN(C)Cc1ccc(C(=O)NCC(F)(F)F)cc1 ZINC000027297498 570307071 /nfs/dbraw/zinc/30/70/71/570307071.db2.gz OMJBFJGYQWDEET-UHFFFAOYSA-N 0 0 386.374 1.422 50 30 GDEARN COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(NCCO)C[C@H]1C ZINC000604404241 570360991 /nfs/dbraw/zinc/36/09/91/570360991.db2.gz ADNFRNIBNKPTSV-LZVRBXCZSA-N 0 0 381.812 1.746 50 30 biogenic GDEARN C[C@@H]1Oc2ccccc2O[C@H]1C(=O)NCC#CCOc1ccccc1C(N)=O ZINC000090610538 570386757 /nfs/dbraw/zinc/38/67/57/570386757.db2.gz DBMVNMFQIQZJRG-IFXJQAMLSA-N 0 0 380.400 1.512 50 30 GDEARN COc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)COc1ccc(C#N)cc1 ZINC000005108550 570418816 /nfs/dbraw/zinc/41/88/16/570418816.db2.gz DPSNZQONRHROLZ-UHFFFAOYSA-N 0 0 389.433 1.835 50 30 GDEARN CCOC(=O)[C@@]1(C#N)[C@@H]2C=CC(C(C)=O)=CN2[C@@H](C(N)=O)[C@H]1c1ccc(F)cc1 ZINC000245310986 570435398 /nfs/dbraw/zinc/43/53/98/570435398.db2.gz KVTLKEMIWHFCJK-OOSNJVJTSA-N 0 0 397.406 1.563 50 30 GDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CCO)[C@H]2c2cccc(O)c2)cc1OC ZINC000027662394 570438444 /nfs/dbraw/zinc/43/84/44/570438444.db2.gz USEOTGQQYPMHJG-SFHVURJKSA-N 0 0 399.399 1.980 50 30 GDEARN COc1ccc(N2CC(=O)C(c3nc4ccccc4c(=O)[nH]3)=C2N)cc1OC ZINC000011904236 570445566 /nfs/dbraw/zinc/44/55/66/570445566.db2.gz UMUMMNNQORBQST-UHFFFAOYSA-N 0 0 378.388 1.657 50 30 GDEARN C=CCn1c(NN=Cc2c(F)cccc2Cl)nc2c1c(=O)[nH]c(=O)n2C ZINC000005208505 570506964 /nfs/dbraw/zinc/50/69/64/570506964.db2.gz KITAMXAYAIPSPK-UFWORHAWSA-N 0 0 376.779 1.848 50 30 GDEARN C=CCn1c2nc(-c3ccccc3)nn2c(=O)c(CC(=O)NCCCOC)c1C ZINC000064813576 570551408 /nfs/dbraw/zinc/55/14/08/570551408.db2.gz KRRFNZRCEFMETE-UHFFFAOYSA-N 0 0 395.463 1.748 50 30 GDEARN O=C(/C=C1\NCCc2cc3c(cc21)OCO3)CN1C(=O)c2ccccc2C1=O ZINC000005353457 570559898 /nfs/dbraw/zinc/55/98/98/570559898.db2.gz PCNBYSHXCOEWBR-IUXPMGMMSA-N 0 0 376.368 1.767 50 30 biogenic GDEARN N#Cc1ccc(NC(=O)Cn2c(=O)nc3n2C(=O)N(c2ccc(F)cc2)C3)cc1 ZINC000036367327 570645931 /nfs/dbraw/zinc/64/59/31/570645931.db2.gz BXYXYDVUGFTYED-UHFFFAOYSA-N 0 0 392.350 1.683 50 30 GDEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000025073924 570722277 /nfs/dbraw/zinc/72/22/77/570722277.db2.gz XUPWPGHHOWCCAP-UHFFFAOYSA-N 0 0 375.392 1.959 50 30 GDEARN C[C@H](OC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1cccc(C#N)c1 ZINC000102768498 570861164 /nfs/dbraw/zinc/86/11/64/570861164.db2.gz SHBLKWMWMZDBMQ-RCBQFDQVSA-N 0 0 381.388 1.380 50 30 GDEARN COC(=O)C1C=CC(=NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)N=C2C)C=C1 ZINC000334158011 570875903 /nfs/dbraw/zinc/87/59/03/570875903.db2.gz HVAMNTWKSOUHSG-LBIDCPEISA-N 0 0 377.422 1.259 50 30 GDEARN N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)c2nc(N)nc3c2CCCC3)cc1 ZINC000218763432 570963787 /nfs/dbraw/zinc/96/37/87/570963787.db2.gz NBOHTHVTJSIAIQ-QZTJIDSGSA-N 0 0 393.447 1.776 50 30 GDEARN C=CCn1cc([C@@H]2CC(=O)Nc3cc(NS(C)(=O)=O)c(OC)cc32)cn1 ZINC000065386732 571000660 /nfs/dbraw/zinc/00/06/60/571000660.db2.gz GMHQQBUVFIYTGI-LBPRGKRZSA-N 0 0 376.438 1.923 50 30 GDEARN CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(C3CCCCC3)CN2)cc1 ZINC000019324110 210239150 /nfs/dbraw/zinc/23/91/50/210239150.db2.gz XYKLYGIZKJWIBZ-UHFFFAOYSA-N 0 0 379.486 1.432 50 30 GDEARN C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@H](F)C4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO ZINC000017155130 210205914 /nfs/dbraw/zinc/20/59/14/210205914.db2.gz MEZCUMCMVYZPAH-FUHFQSMCSA-N 0 0 380.456 1.730 50 30 GDEARN O=S1(=O)C[C@@H]2NC(=S)N(N=Cc3ccc(-c4ccc(F)cc4)o3)[C@H]2C1 ZINC000008992073 530550671 /nfs/dbraw/zinc/55/06/71/530550671.db2.gz HGSLQQNXUBCLMM-MKTWZNMCSA-N 0 0 379.438 1.775 50 30 GDEARN C=CCN1C(=O)C(=O)N(CC(=O)c2ccc(OC)c(Br)c2)C1=O ZINC000006879345 530543083 /nfs/dbraw/zinc/54/30/83/530543083.db2.gz FJTIIRZXSKKXJN-UHFFFAOYSA-N 0 0 381.182 1.617 50 30 GDEARN CC(=NNc1ncc(C(F)(F)F)cc1Cl)c1cn(C)c(=O)n(C)c1=O ZINC000012350371 530555817 /nfs/dbraw/zinc/55/58/17/530555817.db2.gz YLTVOGGJEUKYJR-IFRROFPPSA-N 0 0 375.738 1.987 50 30 GDEARN N#Cc1cccc(S(=O)(=O)N2CSC[C@H]2C(=O)NCC(F)(F)F)c1 ZINC000046814039 530653536 /nfs/dbraw/zinc/65/35/36/530653536.db2.gz WSVVOBJJIGOKPE-NSHDSACASA-N 0 0 379.385 1.300 50 30 GDEARN C=CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc21 ZINC000003048331 210113916 /nfs/dbraw/zinc/11/39/16/210113916.db2.gz DRWRMLDISOWUIU-ZDUSSCGKSA-N 0 0 389.477 1.865 50 30 GDEARN C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)N(C)C)C2)s1 ZINC000072441370 530806781 /nfs/dbraw/zinc/80/67/81/530806781.db2.gz GZCRYDYZRACHKR-SNVBAGLBSA-N 0 0 391.544 1.273 50 30 GDEARN CCc1ccc(S(=O)(=O)NCC#CCOc2ccccc2C(N)=O)s1 ZINC000090743978 530809675 /nfs/dbraw/zinc/80/96/75/530809675.db2.gz UBSUDYPWCPSCNO-UHFFFAOYSA-N 0 0 378.475 1.770 50 30 GDEARN CCOC(=O)C(=O)N1CCN(c2nc(-c3ccco3)c3c(c2C#N)CCC3)CC1 ZINC000013625139 210072146 /nfs/dbraw/zinc/07/21/46/210072146.db2.gz CBOOKASEPCQFIW-UHFFFAOYSA-N 0 0 394.431 1.914 50 30 GDEARN CCC1(CC)NC(=O)N(CC(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)C1=O ZINC000013109352 210050648 /nfs/dbraw/zinc/05/06/48/210050648.db2.gz SYSRMBCDPQYFNA-UHFFFAOYSA-N 0 0 397.479 1.313 50 30 GDEARN N#CCSc1ccccc1C(=O)N1CCN(S(=O)(=O)N2CCCC2)CC1 ZINC000012810125 210013954 /nfs/dbraw/zinc/01/39/54/210013954.db2.gz SIRPPHUTKBESCJ-UHFFFAOYSA-N 0 0 394.522 1.401 50 30 GDEARN N#Cc1ccc(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)cc1Cl ZINC000012805822 210013410 /nfs/dbraw/zinc/01/34/10/210013410.db2.gz JPOJHVHTDYLBQO-GFCCVEGCSA-N 0 0 394.840 1.316 50 30 GDEARN O=C(NC1CCCC1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@H]3S2)c1 ZINC000006739065 209676737 /nfs/dbraw/zinc/67/67/37/209676737.db2.gz UZYJTVIMTJSXFP-HUUCEWRRSA-N 0 0 379.507 1.849 50 30 GDEARN Cn1c(N=NCc2ccc(Br)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000005322892 209586960 /nfs/dbraw/zinc/58/69/60/209586960.db2.gz BYRVLKUQCNFEQU-FRKPEAEDSA-N 0 0 377.202 1.169 50 30 GDEARN C=CCn1c(=O)c2c(nc3n2C[C@H](C)CN3c2ccc(OC)cc2)n(C)c1=O ZINC000004249201 212030719 /nfs/dbraw/zinc/03/07/19/212030719.db2.gz VUALTSWMOQLJQS-CYBMUJFWSA-N 0 0 381.436 1.879 50 30 GDEARN Cc1noc(C)c1S(=O)(=O)N[C@H]1CC[C@H](Oc2nccnc2C#N)CC1 ZINC000245015224 211979033 /nfs/dbraw/zinc/97/90/33/211979033.db2.gz LSAAKYHDCRXLRZ-JOCQHMNTSA-N 0 0 377.426 1.622 50 30 GDEARN N#Cc1nccnc1O[C@H]1CCCN(S(=O)(=O)CCOc2ccccc2)C1 ZINC000225491620 211900933 /nfs/dbraw/zinc/90/09/33/211900933.db2.gz GYGQTBCERZTDPW-INIZCTEOSA-N 0 0 388.449 1.600 50 30 GDEARN C=CCn1c(Oc2ccc(C=O)cc2OCC)nc2c1c(=O)n(C)c(=O)n2C ZINC000004929164 209140070 /nfs/dbraw/zinc/14/00/70/209140070.db2.gz OCUCOWKCYAHPFA-UHFFFAOYSA-N 0 0 384.392 1.623 50 30 GDEARN Cc1cc(S(=O)(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)n(C)n1 ZINC000219830259 211776466 /nfs/dbraw/zinc/77/64/66/211776466.db2.gz XCYFNXQLYNZLHR-HZPDHXFCSA-N 0 0 376.438 1.115 50 30 GDEARN C=CCNC(=O)C(=O)NC[C@H](c1ccco1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000004519110 211548399 /nfs/dbraw/zinc/54/83/99/211548399.db2.gz KPKXSDFVKDYLFL-OAHLLOKOSA-N 0 0 396.852 1.866 50 30 GDEARN CC(C)[C@@H](Oc1ccccc1C#N)C(=O)NCC1CCN(S(C)(=O)=O)CC1 ZINC000089791062 211184115 /nfs/dbraw/zinc/18/41/15/211184115.db2.gz KKJRAQLKCLLXRX-GOSISDBHSA-N 0 0 393.509 1.749 50 30 GDEARN N#Cc1ccc(C(=O)N2CCC(Cc3n[nH]c(=O)n3-c3ccccc3)CC2)cn1 ZINC000067447104 211010704 /nfs/dbraw/zinc/01/07/04/211010704.db2.gz ARJSTWGGJHNMJP-UHFFFAOYSA-N 0 0 388.431 1.922 50 30 GDEARN C[C@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)NCCc2cccs2)C1=O ZINC000058224047 210912704 /nfs/dbraw/zinc/91/27/04/210912704.db2.gz YPUACBBUDLOWFK-LJQANCHMSA-N 0 0 382.445 1.746 50 30 GDEARN Cc1nc(C#N)c(N2CCN(C(=O)CSc3nnc(-c4ccc[nH]4)o3)CC2)o1 ZINC000031529901 210562636 /nfs/dbraw/zinc/56/26/36/210562636.db2.gz ITVVCEFWCMEQRK-UHFFFAOYSA-N 0 0 399.436 1.674 50 30 GDEARN CC[C@H](C)NC(=O)C(=O)N1CCN(c2nc(C)c3c(c2C#N)CCCC3)CC1 ZINC000020592336 210350436 /nfs/dbraw/zinc/35/04/36/210350436.db2.gz HNWNZZHTVDKQTE-AWEZNQCLSA-N 0 0 383.496 1.704 50 30 GDEARN CC(=O)/N=C1\NC(=O)/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)S1 ZINC000018193044 136202240 /nfs/dbraw/zinc/20/22/40/136202240.db2.gz QWIDRZGPGAABLT-ZROIWOOFSA-N 0 0 376.394 1.538 50 30 GDEARN C=CCC(O)(CC=C)CNC(=O)C[C@@H]1C(=O)NCCN1C/C=C/c1ccccc1 ZINC000055341850 518685566 /nfs/dbraw/zinc/68/55/66/518685566.db2.gz AWKTUOIPBDMQOC-OJLWIZQOSA-N 0 0 397.519 1.890 50 30 GDEARN C=CCNC(=O)CCc1nc2cc(S(=O)(=O)N3CCCCC3)ccc2n1C ZINC000012603817 518886942 /nfs/dbraw/zinc/88/69/42/518886942.db2.gz JIOKCLMURPJPGV-UHFFFAOYSA-N 0 0 390.509 1.983 50 30 GDEARN C=CCNC(=O)CN1c2ncnn2[C@@H](c2ccccc2)C(C(=O)OCC)=C1C ZINC000021350272 518889371 /nfs/dbraw/zinc/88/93/71/518889371.db2.gz YVGBKQMTBLPHFZ-SFHVURJKSA-N 0 0 381.436 1.827 50 30 GDEARN C=CCNC(=O)CN1CCN(CC(=O)Nc2cc(Cl)ccc2OC)CC1 ZINC000027558838 518890010 /nfs/dbraw/zinc/89/00/10/518890010.db2.gz YNFIUADTJISIPU-UHFFFAOYSA-N 0 0 380.876 1.207 50 30 GDEARN C=CCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(C[C@H]2CCCO2)c1=N ZINC000100306146 518932904 /nfs/dbraw/zinc/93/29/04/518932904.db2.gz RBRXSOQZFBBJOM-CQSZACIVSA-N 0 0 393.447 1.532 50 30 GDEARN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F ZINC000101309573 522714712 /nfs/dbraw/zinc/71/47/12/522714712.db2.gz DLQZUIAQMOTMIL-DRYFDLRVSA-N 0 0 376.406 1.213 50 30 GDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@@H]2c2cccnc2)c([O-])c1 ZINC000020309593 523556040 /nfs/dbraw/zinc/55/60/40/523556040.db2.gz IUKWTMLESFQSLC-GOSISDBHSA-N 0 0 397.431 1.936 50 30 GDEARN CC[C@@]1(c2ccccc2)NC(=O)N(NC(=O)COc2ccc(C#N)cc2)C1=O ZINC000006547221 523748520 /nfs/dbraw/zinc/74/85/20/523748520.db2.gz OBSLKXXAZCPBLH-FQEVSTJZSA-N 0 0 378.388 1.826 50 30 GDEARN C[C@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO ZINC000253530735 524864952 /nfs/dbraw/zinc/86/49/52/524864952.db2.gz UREBDLICKHMUKA-QQAAOVSFSA-N 0 0 392.467 1.896 50 30 biogenic,investigational GDEARN Oc1ccccc1C=NN=c1cc(N2CCOCC2)[nH]c(N2CCOCC2)n1 ZINC000004119292 526369913 /nfs/dbraw/zinc/36/99/13/526369913.db2.gz KFKCJOLKJLPLJX-XSFVSMFZSA-N 0 0 384.440 1.301 50 30 GDEARN N#C[C@@H](NC(=O)CN1C(=O)c2ccccc2C1=O)c1cnn(-c2ccccc2)c1 ZINC000068401173 526494461 /nfs/dbraw/zinc/49/44/61/526494461.db2.gz LXZJYNNNMDDPJY-GOSISDBHSA-N 0 0 385.383 1.849 50 30 GDEARN C=CCN1C[C@@H](C(=O)N2CCc3[nH]nc(-c4ccc5c(c4)OCO5)c3C2)CC1=O ZINC000048488492 526518459 /nfs/dbraw/zinc/51/84/59/526518459.db2.gz RFJVFAJWHBVETQ-AWEZNQCLSA-N 0 0 394.431 1.725 50 30 GDEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(O)cc1 ZINC000102549391 526952419 /nfs/dbraw/zinc/95/24/19/526952419.db2.gz RUAMKPPIEMVKNE-IBOXJLQUSA-N 0 0 389.429 1.884 50 30 GDEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000102528321 526953079 /nfs/dbraw/zinc/95/30/79/526953079.db2.gz AJRBUSPCUVWPPB-GROYHEBESA-N 0 0 383.404 1.429 50 30 GDEARN O=C(Nc1cc(Br)c[nH]c1=O)C1=CC=CN2CCS(=O)(=O)N=C12 ZINC000067937469 527446494 /nfs/dbraw/zinc/44/64/94/527446494.db2.gz WXMULAJZIFOYEL-UHFFFAOYSA-N 0 0 399.226 1.223 50 30 GDEARN C=CCN(C)C(=O)c1ccc(S(=O)(=O)N2C[C@H]3CCC[C@@]3(CO)C2)cc1 ZINC000091365072 527570787 /nfs/dbraw/zinc/57/07/87/527570787.db2.gz XDELZZPYNYNGES-APWZRJJASA-N 0 0 378.494 1.728 50 30 GDEARN O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc2c(c1)OCO2)C1CC1 ZINC000101316460 527661060 /nfs/dbraw/zinc/66/10/60/527661060.db2.gz XOEPIXKFUXYCMM-HUISCKAOSA-N 0 0 394.474 1.422 50 30 GDEARN CCn1cc(C#N)c(=O)n(CC(=O)N(Cc2ccccc2)[C@H](C)C2CC2)c1=O ZINC000048254042 570227271 /nfs/dbraw/zinc/22/72/71/570227271.db2.gz WMGJMRWXLRDXLJ-OAHLLOKOSA-N 0 0 380.448 1.729 50 30 GDEARN N#CCOC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCCC1 ZINC000020893156 570283685 /nfs/dbraw/zinc/28/36/85/570283685.db2.gz VYIPRWMMVRWGIM-UHFFFAOYSA-N 0 0 393.465 1.378 50 30 GDEARN C#CCNS(=O)(=O)c1ccc(C(=O)Nc2cccc(F)c2-c2nc[nH]n2)cc1 ZINC000242191290 570455871 /nfs/dbraw/zinc/45/58/71/570455871.db2.gz XEKCRYBNUVOXMN-UHFFFAOYSA-N 0 0 399.407 1.775 50 30 GDEARN COCCOC(=NC(=O)c1ccc(OC)cc1)NCCCN1CCOCC1 ZINC000035817783 570458095 /nfs/dbraw/zinc/45/80/95/570458095.db2.gz RCPJRWUDHAMBGF-UHFFFAOYSA-N 0 0 379.457 1.166 50 30 GDEARN C=CCN(CC=C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(COC)o2)cc1 ZINC000002720195 570508197 /nfs/dbraw/zinc/50/81/97/570508197.db2.gz WHFFHMRXMDAIBS-UHFFFAOYSA-N 0 0 392.437 1.831 50 30 GDEARN N#Cc1c2n(c(=O)n(C[C@H](O)COCc3ccccc3Cl)c1=O)CCC2 ZINC000022835306 570554629 /nfs/dbraw/zinc/55/46/29/570554629.db2.gz XXABEBZBWCPCMX-ZDUSSCGKSA-N 0 0 375.812 1.059 50 30 GDEARN COc1ccc(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1 ZINC000005376802 570569194 /nfs/dbraw/zinc/56/91/94/570569194.db2.gz WOGBWGOQBFCULF-ZMCZCCMCSA-N 0 0 398.506 1.961 50 30 GDEARN N#CCCNS(=O)(=O)c1ccc(C(=O)N2CCc3ccc(C#N)cc32)cc1 ZINC000225516793 570582831 /nfs/dbraw/zinc/58/28/31/570582831.db2.gz XIHWUWNXDNYNMU-UHFFFAOYSA-N 0 0 380.429 1.953 50 30 GDEARN Cc1c(S(=O)(=O)N[C@@H]2CCOC[C@H]2Oc2ccc(C#N)cc2)cnn1C ZINC000222670290 570750696 /nfs/dbraw/zinc/75/06/96/570750696.db2.gz BOCJDYOYQZIWIF-HZPDHXFCSA-N 0 0 376.438 1.115 50 30 GDEARN N#Cc1cccc(NC(=O)c2ccc3c(c2)nnn3CCN2CCOCC2)c1 ZINC000065255175 570753253 /nfs/dbraw/zinc/75/32/53/570753253.db2.gz KXBYTMKFHFCONU-UHFFFAOYSA-N 0 0 376.420 1.887 50 30 GDEARN Cc1cc(OC2CN(S(=O)(=O)c3ccccc3C#N)C2)cc(=O)n1C1CC1 ZINC000239611738 570834824 /nfs/dbraw/zinc/83/48/24/570834824.db2.gz FCXJFVVSBHDSQX-UHFFFAOYSA-N 0 0 385.445 1.815 50 30 GDEARN C[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@H]1CCCO1 ZINC000023075799 570901290 /nfs/dbraw/zinc/90/12/90/570901290.db2.gz SQICCBSWAYHEAJ-WMLDXEAASA-N 0 0 391.493 1.643 50 30 GDEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 ZINC000023107258 570905978 /nfs/dbraw/zinc/90/59/78/570905978.db2.gz XCDLRIFSOBTBMK-IBGZPJMESA-N 0 0 396.422 1.826 50 30 GDEARN COC(=O)C[C@]1(O)C(=O)C=C(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1N ZINC000004035889 570923338 /nfs/dbraw/zinc/92/33/38/570923338.db2.gz MVWZNQKDCVJJHS-IBGZPJMESA-N 0 0 383.360 1.859 50 30 GDEARN N#CCCN1CCN(C(Nc2cccc(C(=O)[O-])c2)=[NH+]C[C@@H]2CCCO2)CC1 ZINC000046022143 571012651 /nfs/dbraw/zinc/01/26/51/571012651.db2.gz FNUUQQGQKQZYTC-SFHVURJKSA-N 0 0 385.468 1.672 50 30 GDEARN COCCN1C[C@H](CNC(=O)c2ccc(-c3ncccc3C#N)cc2)CC1=O ZINC000426531818 231237235 /nfs/dbraw/zinc/23/72/35/231237235.db2.gz QTWQHBRPCFXBJE-HNNXBMFYSA-N 0 0 378.432 1.845 50 30 GDEARN COc1nc(N=NCc2ccc(Br)cc2)nc(N2CCOCC2)n1 ZINC000004414450 530535938 /nfs/dbraw/zinc/53/59/38/530535938.db2.gz QCWCTZGXJFFUCO-LICLKQGHSA-N 0 0 393.245 1.925 50 30 GDEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl ZINC000005203392 530538392 /nfs/dbraw/zinc/53/83/92/530538392.db2.gz NQFNXSUYPAZGEZ-RGHHBTPQSA-N 0 0 388.898 1.583 50 30 GDEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC ZINC000005516624 530539483 /nfs/dbraw/zinc/53/94/83/530539483.db2.gz MUPRQOLPBRMFHY-HOUNFRTDSA-N 0 0 384.479 1.715 50 30 GDEARN COCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(C)=O)c1 ZINC000006658628 530541916 /nfs/dbraw/zinc/54/19/16/530541916.db2.gz LPFQHKUNNUEOOG-SZGQWAQFSA-N 0 0 382.463 1.137 50 30 GDEARN COc1cccc(CN2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000102618981 530828715 /nfs/dbraw/zinc/82/87/15/530828715.db2.gz PSHZEEAAWAFAQP-YTRIFDNDSA-N 0 0 382.507 1.948 50 30 GDEARN CNC(=S)NN=C(C)c1ccc(S(=O)(=O)NCc2ccccc2)cc1 ZINC000245284267 531056429 /nfs/dbraw/zinc/05/64/29/531056429.db2.gz RCMDYBDDQHPKSE-UHFFFAOYSA-N 0 0 376.507 1.983 50 30 GDEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NC3CCC(O)CC3)CC2)cc1 ZINC000012906179 210025353 /nfs/dbraw/zinc/02/53/53/210025353.db2.gz CLJYIAKQDRBRDA-UHFFFAOYSA-N 0 0 391.493 1.379 50 30 GDEARN Cc1nn(CC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)c(=O)c(C#N)c1C ZINC000008328980 209773625 /nfs/dbraw/zinc/77/36/25/209773625.db2.gz DBBUOWJFXMNPFO-KRWDZBQOSA-N 0 0 394.431 1.867 50 30 GDEARN Cc1cc(C(=O)NCC(=O)OCC(=O)Nc2cccc(C#N)c2)ccc1[N+](=O)[O-] ZINC000007735696 209742212 /nfs/dbraw/zinc/74/22/12/209742212.db2.gz DHTKLCJTVNVTGP-UHFFFAOYSA-N 0 0 396.359 1.687 50 30 GDEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@]12c1ccccc1NC2=O ZINC000002105686 209347029 /nfs/dbraw/zinc/34/70/29/209347029.db2.gz WPGLXRJQJLEELR-HXUWFJFHSA-N 0 0 384.388 1.643 50 30 GDEARN C=CCNc1nc(C(=O)OCC(=O)Nc2ccc(S(N)(=O)=O)cc2)cs1 ZINC000010132854 209321050 /nfs/dbraw/zinc/32/10/50/209321050.db2.gz HKRLIQRJPYWKFQ-UHFFFAOYSA-N 0 0 396.450 1.184 50 30 GDEARN C=CCNC(=O)NC(=O)COC(=O)[C@@H](NC(=O)c1ccccc1C)C(C)C ZINC000005233694 209141204 /nfs/dbraw/zinc/14/12/04/209141204.db2.gz WDNPSRYOKQIZFA-INIZCTEOSA-N 0 0 375.425 1.304 50 30 GDEARN C=CCNC(=S)N1CCc2cc(OC)c(OC)cc2[C@@H]1CNC(=O)NCC ZINC000006869868 209143571 /nfs/dbraw/zinc/14/35/71/209143571.db2.gz HJFJUKFEBMOSTH-HNNXBMFYSA-N 0 0 392.525 1.983 50 30 GDEARN C=CCn1c(COc2cccc(C)c2)nnc1SCC(=O)N1CCNC1=O ZINC000005869195 209143473 /nfs/dbraw/zinc/14/34/73/209143473.db2.gz UVOPAGRIHPBJTF-UHFFFAOYSA-N 0 0 387.465 1.995 50 30 GDEARN N#Cc1ccc(C(=O)N2CC[C@@]3(O)CCN(C(=O)N4CCCC4)C[C@H]3C2)cc1 ZINC000091651670 211200452 /nfs/dbraw/zinc/20/04/52/211200452.db2.gz CKEHOYIWBUYRHG-WIYYLYMNSA-N 0 0 382.464 1.673 50 30 GDEARN CCCc1nc([C@H](Nc2c(C#N)c(=O)n(C)c(=O)n2C)c2ccccc2)no1 ZINC000084759027 211176452 /nfs/dbraw/zinc/17/64/52/211176452.db2.gz LIVWHTOFGJMVGX-OAHLLOKOSA-N 0 0 380.408 1.493 50 30 GDEARN Cc1ccc(F)cc1-n1ccn(CC(=O)Nc2cccc(C#N)c2)c(=O)c1=O ZINC000067320417 211008593 /nfs/dbraw/zinc/00/85/93/211008593.db2.gz NQTVIULNGSBXKL-UHFFFAOYSA-N 0 0 378.363 1.957 50 30 GDEARN COCCCNC(=O)c1cccc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c1 ZINC000021354267 210382061 /nfs/dbraw/zinc/38/20/61/210382061.db2.gz QHDNUZYCONPMCN-UHFFFAOYSA-N 0 0 396.447 1.742 50 30 GDEARN N#Cc1cnc(N2CCC(c3n[nH]c(=O)n3Cc3ccccc3)CC2)nc1N ZINC000067787338 136164891 /nfs/dbraw/zinc/16/48/91/136164891.db2.gz MDELPSXGLCFYEH-UHFFFAOYSA-N 0 0 376.424 1.248 50 30 GDEARN CCC[C@H]1CN(C(=O)OC(C)(C)C)CCN1c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000096005740 136183264 /nfs/dbraw/zinc/18/32/64/136183264.db2.gz PVCKSISZSUGGDC-ZDUSSCGKSA-N 0 0 391.472 1.181 50 30 GDEARN C=C(C)COc1ccc(CN2CCNC(=O)[C@H]2CC(=O)NC)cc1OCC ZINC000055100338 518613835 /nfs/dbraw/zinc/61/38/35/518613835.db2.gz NNFMQQPVARARDN-MRXNPFEDSA-N 0 0 375.469 1.477 50 30 GDEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(C)c(F)c3)c(=O)c21 ZINC000065132956 518837504 /nfs/dbraw/zinc/83/75/04/518837504.db2.gz QDPQEDUQQFLYHB-UHFFFAOYSA-N 0 0 388.424 1.954 50 30 GDEARN C=CCN1C(=O)c2ccc(C(=O)OCC(=O)N3C[C@@H](C)O[C@H](C)C3)cc2C1=O ZINC000005569878 518850431 /nfs/dbraw/zinc/85/04/31/518850431.db2.gz UOZLFJREVYLSAP-CHWSQXEVSA-N 0 0 386.404 1.261 50 30 GDEARN C=CCN1CCN(C(=O)CN2C(=O)C[C@H](c3ccc(Cl)cc3)NC2=O)CC1 ZINC000034730275 518861426 /nfs/dbraw/zinc/86/14/26/518861426.db2.gz OQFKGCVGTQEZQD-MRXNPFEDSA-N 0 0 390.871 1.653 50 30 GDEARN C=CCOC(=O)[C@@H]1[C@H](c2ccc(OC)c(OC)c2)c2c([nH][nH]c2=O)C[C@@]1(C)O ZINC000101329458 518977560 /nfs/dbraw/zinc/97/75/60/518977560.db2.gz NELMRGRKUOASIK-OXFYSEKESA-N 0 0 388.420 1.917 50 30 GDEARN C=CCn1c(=N)c(C(=O)NCc2cccnc2)cc2c1nc1ccccn1c2=O ZINC000100627478 519152260 /nfs/dbraw/zinc/15/22/60/519152260.db2.gz XWMADWFYMIZCSA-UHFFFAOYSA-N 0 0 386.415 1.640 50 30 GDEARN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1 ZINC000101304221 522715333 /nfs/dbraw/zinc/71/53/33/522715333.db2.gz MBUQMGSBCZUCJQ-BREGNPSQSA-N 0 0 388.898 1.583 50 30 GDEARN COc1ccc(CCNC(N)=NS(=O)(=O)c2cc(OC)ccc2OC)cc1 ZINC000022625504 523943437 /nfs/dbraw/zinc/94/34/37/523943437.db2.gz VZGZGVKHIDSUIF-UHFFFAOYSA-N 0 0 393.465 1.548 50 30 GDEARN COc1ccc(S(=O)(=O)[N-]C(=O)c2ccn3c[nH+]cc3c2)c([N+](=O)[O-])c1 ZINC000095455060 524997194 /nfs/dbraw/zinc/99/71/94/524997194.db2.gz NJPXPQUESFKQNQ-UHFFFAOYSA-N 0 0 376.350 1.945 50 30 GDEARN C[C@H](OC(=O)CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)C(=O)Nc1ccc(C#N)cc1 ZINC000239309576 525881070 /nfs/dbraw/zinc/88/10/70/525881070.db2.gz HSPKUCMZTRFRMV-IAOVAPTHSA-N 0 0 397.431 1.994 50 30 GDEARN Cc1ccc(C(=O)C=C2NC(NS(=O)(=O)c3ccc(N)cc3)=NC2=O)cc1 ZINC000100134114 526015538 /nfs/dbraw/zinc/01/55/38/526015538.db2.gz UAVCQZQLFQTXTG-GDNBJRDFSA-N 0 0 384.417 1.108 50 30 GDEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccncc1 ZINC000018141969 526824716 /nfs/dbraw/zinc/82/47/16/526824716.db2.gz SVHULQYRBPYNSP-QGZVFWFLSA-N 0 0 383.404 1.585 50 30 GDEARN O=C(C1=C(O)C(=O)N([C@H]2CCS(=O)(=O)C2)[C@@H]1c1cccnc1)c1ccccc1 ZINC000102714637 526957296 /nfs/dbraw/zinc/95/72/96/526957296.db2.gz KFMSZABKVIULEW-XFFRXGOTSA-N 0 0 398.440 1.690 50 30 GDEARN C#CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1C/C=C/c1ccccc1OC ZINC000015077561 570246811 /nfs/dbraw/zinc/24/68/11/570246811.db2.gz NVIICDGTTLDVSX-RQMBKDMJSA-N 0 0 381.476 1.547 50 30 GDEARN C=CCn1c2nc3c(C)cccn3c(=O)c2cc(C(=O)NCCCOC)c1=N ZINC000100627462 570255864 /nfs/dbraw/zinc/25/58/64/570255864.db2.gz QBNFLGUHTKBXSS-UHFFFAOYSA-N 0 0 381.436 1.389 50 30 aggregator GDEARN Cc1ccc(C(=O)N[C@@H](C(=O)OCC(=O)N(CCC#N)CCC#N)C(C)C)cc1 ZINC000021227952 570289151 /nfs/dbraw/zinc/28/91/51/570289151.db2.gz JGGQOEHNYDOJGM-LJQANCHMSA-N 0 0 398.463 1.949 50 30 GDEARN COc1ccc(S(=O)(=O)NCC#CCOc2ccccc2C(N)=O)cc1F ZINC000090744019 570414465 /nfs/dbraw/zinc/41/44/65/570414465.db2.gz XGGZDOCUIZLORD-UHFFFAOYSA-N 0 0 392.408 1.294 50 30 GDEARN COc1ccc(OC)c(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000006658774 570522525 /nfs/dbraw/zinc/52/25/25/570522525.db2.gz HTPCSSOBMROOSE-YPGHYDSLSA-N 0 0 395.462 1.219 50 30 GDEARN N#Cc1ccc(N2CC[C@@H](N3CCC(OCCN4CCOCC4)CC3)C2=O)cc1 ZINC000072309404 570531428 /nfs/dbraw/zinc/53/14/28/570531428.db2.gz CUCHIHQJJPYIQB-OAQYLSRUSA-N 0 0 398.507 1.477 50 30 GDEARN COc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCOCCO)cc1 ZINC000009088192 570548594 /nfs/dbraw/zinc/54/85/94/570548594.db2.gz YKMCXNCFICSMOM-QGZVFWFLSA-N 0 0 387.388 1.875 50 30 GDEARN CCc1nc(-c2c3n(c(=O)n(Cc4cccc(C#N)c4)c2=O)CCCC3)no1 ZINC000169764804 570670600 /nfs/dbraw/zinc/67/06/00/570670600.db2.gz XAIXPZJTVWJASL-UHFFFAOYSA-N 0 0 377.404 1.879 50 30 GDEARN CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](C)O ZINC000004370879 570724652 /nfs/dbraw/zinc/72/46/52/570724652.db2.gz VRGYTSDNYZSZJE-SRTKOTSWSA-N 0 0 382.424 1.305 50 30 GDEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)CCC1)[C@H]2c1ccc2c(c1)OCO2 ZINC000005887524 570800554 /nfs/dbraw/zinc/80/05/54/570800554.db2.gz JPSOFNKKVOBVPW-OAHLLOKOSA-N 0 0 381.388 1.377 50 30 GDEARN C#C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1)C1CCOCC1 ZINC000583651240 570804221 /nfs/dbraw/zinc/80/42/21/570804221.db2.gz HQSFAHXRBAJBFG-MJGOQNOKSA-N 0 0 390.505 1.632 50 30 GDEARN C[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)Nc1ccc(C#N)cc1 ZINC000102128045 570841437 /nfs/dbraw/zinc/84/14/37/570841437.db2.gz HSPKUCMZTRFRMV-JQFCIGGWSA-N 0 0 397.431 1.994 50 30 GDEARN CN(C)c1nc(C(=N)NOC(=O)c2ccco2)nc(N(C)c2ccccc2)n1 ZINC000004709444 570855209 /nfs/dbraw/zinc/85/52/09/570855209.db2.gz BPIBIZJAVSANRK-UHFFFAOYSA-N 0 0 381.396 1.776 50 30 GDEARN C[C@@H](NC(=O)C1CCN(S(=O)(=O)c2ccccc2C#N)CC1)[C@H]1CCCO1 ZINC000023075797 570901013 /nfs/dbraw/zinc/90/10/13/570901013.db2.gz SQICCBSWAYHEAJ-RHSMWYFYSA-N 0 0 391.493 1.643 50 30 GDEARN C=CCn1c(CN2CCOCC2)nnc1SCC(=O)N1CCc2ccccc21 ZINC000019201521 570924051 /nfs/dbraw/zinc/92/40/51/570924051.db2.gz RJIOHFMZAWFKAR-UHFFFAOYSA-N 0 0 399.520 1.978 50 30 GDEARN C=CCn1c(CN2CCOCC2)nnc1S[C@@H](C)C(=O)Nc1nccs1 ZINC000019201529 570924111 /nfs/dbraw/zinc/92/41/11/570924111.db2.gz NQNBOJVVROHVMM-LBPRGKRZSA-N 0 0 394.526 1.872 50 30 GDEARN N#Cc1ccnc(N2CCN(C(=O)c3cccc(N4CCNC4=O)c3)CC2)c1 ZINC000032928400 570941239 /nfs/dbraw/zinc/94/12/39/570941239.db2.gz RBMBFJIBWFWYMO-UHFFFAOYSA-N 0 0 376.420 1.445 50 30 GDEARN C=CCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)OC1)[C@H]2c1cccc(OC)c1OC ZINC000044974155 570985474 /nfs/dbraw/zinc/98/54/74/570985474.db2.gz JQEGAHSSWKIMTO-CYBMUJFWSA-N 0 0 397.387 1.108 50 30 GDEARN CN(C(=O)CON=Cc1ccc(OC(F)F)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000254404367 645105337 /nfs/dbraw/zinc/10/53/37/645105337.db2.gz MDUNSIOANPSVCA-GFCCVEGCSA-N 0 0 376.381 1.284 50 30 GDEARN CCN(CC#N)S(=O)(=O)c1cc(Br)cc2c1OCCNC2=O ZINC000864096917 655890110 /nfs/dbraw/zinc/89/01/10/655890110.db2.gz UIESDZJJLDIYMD-UHFFFAOYSA-N 0 0 388.243 1.105 50 30 GDEARN COc1ccc(C=Nn2c(=O)[nH]nc(-c3ccccc3)c2=O)c(OC)c1OC ZINC000004552191 230835731 /nfs/dbraw/zinc/83/57/31/230835731.db2.gz VLEWSZGSFWXJHL-RGVLZGJSSA-N 0 0 382.376 1.507 50 30 GDEARN O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)C1CC1 ZINC000005246459 530539152 /nfs/dbraw/zinc/53/91/52/530539152.db2.gz NOSWFCIPDIDPAS-MCYOWCNASA-N 0 0 382.482 1.875 50 30 GDEARN CC(=O)c1cccc(N2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000006659813 530542079 /nfs/dbraw/zinc/54/20/79/530542079.db2.gz HRQDJXVZRYLQBW-OFXSGMSSSA-N 0 0 377.447 1.404 50 30 GDEARN N#Cc1ccc(NC(=O)CN2C(=O)c3ccccc3S2(=O)=O)cc1Cl ZINC000006788417 530542746 /nfs/dbraw/zinc/54/27/46/530542746.db2.gz YIKVJBHDNBLYAD-UHFFFAOYSA-N 0 0 375.793 1.995 50 30 GDEARN CNc1oc(-c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)nc1C#N ZINC000013733338 210086828 /nfs/dbraw/zinc/08/68/28/210086828.db2.gz FVQVAWXPJINLJA-UHFFFAOYSA-N 0 0 378.410 1.284 50 30 GDEARN COc1ccc(OC)c(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000006658775 209666443 /nfs/dbraw/zinc/66/64/43/209666443.db2.gz HTPCSSOBMROOSE-WWLIHPJQSA-N 0 0 395.462 1.219 50 30 GDEARN CC(C)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCCO2 ZINC000005370578 209589365 /nfs/dbraw/zinc/58/93/65/209589365.db2.gz OMHSJSIEDLEZAU-ZRSWRHFJSA-N 0 0 396.490 1.715 50 30 GDEARN COc1ccc(OC)c(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005246747 209582885 /nfs/dbraw/zinc/58/28/85/209582885.db2.gz LHNWMLBIUBTLDH-QCKMOMRKSA-N 0 0 396.490 1.715 50 30 GDEARN N#Cc1ccc(NC(=O)COCC(=O)N2CCN(c3ccccc3)CC2)cc1 ZINC000004676270 209508432 /nfs/dbraw/zinc/50/84/32/209508432.db2.gz KVYTZFMIGTZDGY-UHFFFAOYSA-N 0 0 378.432 1.862 50 30 GDEARN CSc1nc(C)nc(NC=C2C(=O)c3sccc3N(C)S2(=O)=O)n1 ZINC000002152524 209348791 /nfs/dbraw/zinc/34/87/91/209348791.db2.gz MYYKOZKILJYSRZ-RMKNXTFCSA-N 0 0 383.480 1.879 50 30 GDEARN NC(N)=NS(=O)(=O)c1ccc(N=Cc2cc(Br)ccc2O)cc1 ZINC000001958968 209343439 /nfs/dbraw/zinc/34/34/39/209343439.db2.gz XABSJBKXTQVPEC-QGMBQPNBSA-N 0 0 397.254 1.867 50 30 GDEARN C=CCNC(=O)NC(=O)COC(=O)[C@H](NC(=O)c1ccccc1C)C(C)C ZINC000032954698 209180795 /nfs/dbraw/zinc/18/07/95/209180795.db2.gz WDNPSRYOKQIZFA-MRXNPFEDSA-N 0 0 375.425 1.304 50 30 GDEARN C=CCNC(=O)c1ccccc1NC(=O)C1=NN(c2ccccc2)C(=O)[C@H](C)N1 ZINC000032955514 209179801 /nfs/dbraw/zinc/17/98/01/209179801.db2.gz WDSBUDCIFIMNFI-AWEZNQCLSA-N 0 0 391.431 1.879 50 30 GDEARN C=CCNC(=O)c1c(N)n(CCN2CCOCC2)c2nc3ccccc3nc21 ZINC000019939256 209175332 /nfs/dbraw/zinc/17/53/32/209175332.db2.gz ZSIXUEIWVDVPSR-UHFFFAOYSA-N 0 0 380.452 1.415 50 30 GDEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)[C@]12c1ccccc1N(C)C2=O ZINC000002479049 209171322 /nfs/dbraw/zinc/17/13/22/209171322.db2.gz QDXHUNMVNJREQR-FQEVSTJZSA-N 0 0 384.388 1.278 50 30 GDEARN C=CCN1C(=O)N[C@H](c2ccc(C(=O)OC)cc2)C(C(=O)N2CCOCC2)=C1C ZINC000008427894 209162524 /nfs/dbraw/zinc/16/25/24/209162524.db2.gz CMKDBKNMSQDYTF-GOSISDBHSA-N 0 0 399.447 1.858 50 30 GDEARN C=CCNC(=O)c1ccccc1NC(=O)CCn1[nH]c(=O)c2ccccc2c1=O ZINC000012903691 209165132 /nfs/dbraw/zinc/16/51/32/209165132.db2.gz JXXOKDNUIHAEKF-UHFFFAOYSA-N 0 0 392.415 1.634 50 30 GDEARN C=CCN(CC=C)S(=O)(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000007373898 209144769 /nfs/dbraw/zinc/14/47/69/209144769.db2.gz VOSZKYMPEKMJER-UHFFFAOYSA-N 0 0 386.495 1.070 50 30 GDEARN C=CCn1c(S[C@H](C)C(=O)NC(N)=O)nnc1[C@@H]1COc2ccccc2O1 ZINC000006910513 209143580 /nfs/dbraw/zinc/14/35/80/209143580.db2.gz XMEDYBOWGMXTIB-MFKMUULPSA-N 0 0 389.437 1.652 50 30 GDEARN C=CCNC(=O)NC(=O)COC(=O)CCCSc1nc2ccccc2[nH]1 ZINC000004005150 209139089 /nfs/dbraw/zinc/13/90/89/209139089.db2.gz OCFOSEIPUGJGQS-UHFFFAOYSA-N 0 0 376.438 1.990 50 30 GDEARN C=CCN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2C)CC1 ZINC000004316495 209138579 /nfs/dbraw/zinc/13/85/79/209138579.db2.gz JQWHOZOYOOAKRI-UHFFFAOYSA-N 0 0 394.479 1.088 50 30 GDEARN C[C@H](C(=O)O[C@@H](C)C(=O)Nc1ccccc1C#N)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O ZINC000012769811 211689102 /nfs/dbraw/zinc/68/91/02/211689102.db2.gz GOMCGJBLEBQFNN-CLWVCHIJSA-N 0 0 395.415 1.768 50 30 GDEARN N#Cc1cc(S(=O)(=O)NCCNC(=O)Cc2cccc(F)c2)ccc1F ZINC000097549674 211366473 /nfs/dbraw/zinc/36/64/73/211366473.db2.gz VPNAAFBINRWCJA-UHFFFAOYSA-N 0 0 379.388 1.474 50 30 GDEARN CCOC(=O)/C=C\c1ccc(NC(=O)Cn2nc(C)c(C)c(C#N)c2=O)cc1 ZINC000096931014 211352035 /nfs/dbraw/zinc/35/20/35/211352035.db2.gz KQEZJJAMFSTMCD-YFHOEESVSA-N 0 0 380.404 1.947 50 30 GDEARN N#Cc1ccc(-n2cnc(NC(=O)[C@H]3CN(Cc4ccccc4)CCO3)n2)cc1 ZINC000089834953 211186091 /nfs/dbraw/zinc/18/60/91/211186091.db2.gz JDILCJKHPNHLDO-LJQANCHMSA-N 0 0 388.431 1.978 50 30 GDEARN N#Cc1ccccc1OCC(=O)NCc1ccc(C(=O)N2CCOCC2)cc1 ZINC000021130996 210378378 /nfs/dbraw/zinc/37/83/78/210378378.db2.gz UMUORBPSDATRBI-UHFFFAOYSA-N 0 0 379.416 1.726 50 30 GDEARN C/C(NC(=O)COc1ccccc1)=C1\C(=O)c2ccccc2S(=O)(=O)N1C ZINC000009340168 518475863 /nfs/dbraw/zinc/47/58/63/518475863.db2.gz ZSMFLWFWRUDPFS-AQTBWJFISA-N 0 0 386.429 1.930 50 30 GDEARN C=CCNC(=O)CN1CCN(C(=O)c2[nH]c(C)c(C(=O)OC(C)C)c2C)CC1 ZINC000029983476 518887966 /nfs/dbraw/zinc/88/79/66/518887966.db2.gz RVJKCACEBYONAA-UHFFFAOYSA-N 0 0 390.484 1.257 50 30 GDEARN C=CCNC(=O)[C@@H](NC(=O)c1cccc(OC)c1)C1CCN(C(=O)CC)CC1 ZINC000036211203 518917324 /nfs/dbraw/zinc/91/73/24/518917324.db2.gz XQDHEFRUNCPBJQ-IBGZPJMESA-N 0 0 387.480 1.744 50 30 GDEARN C=CCNC(=O)c1cc2c(nc3c(C)cccn3c2=O)n(CCCOCC)c1=N ZINC000100628059 518932758 /nfs/dbraw/zinc/93/27/58/518932758.db2.gz NFBBOHIGMVBXNL-UHFFFAOYSA-N 0 0 395.463 1.779 50 30 GDEARN C=CCNC(=O)c1cc2c(nc3ccc(C)cn3c2=O)n(Cc2ccco2)c1=N ZINC000100627246 518933147 /nfs/dbraw/zinc/93/31/47/518933147.db2.gz OIHOTLNXYWJQSN-UHFFFAOYSA-N 0 0 389.415 1.994 50 30 GDEARN C=CCn1c(=O)c2c(nc3n2CCN3c2ccc(OC)cc2OC)n(C)c1=O ZINC000013554266 519156739 /nfs/dbraw/zinc/15/67/39/519156739.db2.gz LELUCDOMPBDCRJ-UHFFFAOYSA-N 0 0 383.408 1.252 50 30 GDEARN CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000017028841 519448160 /nfs/dbraw/zinc/44/81/60/519448160.db2.gz LHWZAGPWXXVIDB-GTQILWTPSA-N 0 0 382.463 1.673 50 30 GDEARN CC(C)[C@](C)(C#N)NC(=O)COC(=O)c1cc(S(C)(=O)=O)ccc1Cl ZINC000003507850 519829038 /nfs/dbraw/zinc/82/90/38/519829038.db2.gz JCHLLLWQVPVFDS-INIZCTEOSA-N 0 0 386.857 1.955 50 30 GDEARN COc1cc(/C=C/C(=O)N(C)CC(=O)NCc2ccco2)ccc1OCC#N ZINC000014169699 521927117 /nfs/dbraw/zinc/92/71/17/521927117.db2.gz SXJAPWOVDBDMOH-SOFGYWHQSA-N 0 0 383.404 1.979 50 30 GDEARN COc1ccc(C(=O)C2=C(O)C(=O)N(CC[NH+](C)C)[C@H]2c2ccncc2)c([O-])c1 ZINC000020309614 523559379 /nfs/dbraw/zinc/55/93/79/523559379.db2.gz AYUMTTXJQPMBSP-SFHVURJKSA-N 0 0 397.431 1.936 50 30 GDEARN CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O ZINC000070706029 525588692 /nfs/dbraw/zinc/58/86/92/525588692.db2.gz HWPGHRPTDZRQMZ-ZDUSSCGKSA-N 0 0 380.422 1.642 50 30 biogenic GDEARN COc1cccc(/C=N/N(C[C@@H](C)O)C2=NS(=O)(=O)c3ccccc32)c1O ZINC000001462444 525772040 /nfs/dbraw/zinc/77/20/40/525772040.db2.gz NVXVMSDVLOMGRM-AINDZBIGSA-N 0 0 389.433 1.567 50 30 GDEARN C=CCNC(=O)CN1CCN(C(=O)[C@H]2COc3ccc(Cl)cc3C2)CC1 ZINC000053310577 526535267 /nfs/dbraw/zinc/53/52/67/526535267.db2.gz LRVJCSOTZANOGB-OAHLLOKOSA-N 0 0 377.872 1.338 50 30 GDEARN C=C(C)COc1ccc2c(C)c(CCC(=O)NC[C@@H](O)CO)c(=O)oc2c1 ZINC000008764379 526663193 /nfs/dbraw/zinc/66/31/93/526663193.db2.gz WZSYRZBPPGCJCY-CQSZACIVSA-N 0 0 375.421 1.458 50 30 biogenic GDEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccn1 ZINC000020232340 526823844 /nfs/dbraw/zinc/82/38/44/526823844.db2.gz CWXYZQKSIXSSOJ-QGZVFWFLSA-N 0 0 383.404 1.585 50 30 GDEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1ccc(F)cc1 ZINC000102561263 526952976 /nfs/dbraw/zinc/95/29/76/526952976.db2.gz BLVZMFXQMGRSMB-IBOXJLQUSA-N 0 0 375.352 1.849 50 30 GDEARN O=S(=O)(N=C1NCN(Cc2ccc3c(c2)OCO3)CN1)c1ccc(F)cc1 ZINC000022607969 527206957 /nfs/dbraw/zinc/20/69/57/527206957.db2.gz PDOAJGRWKCDUBU-UHFFFAOYSA-N 0 0 392.412 1.209 50 30 GDEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NC1CCN(C(=O)c2ccco2)CC1 ZINC000011555818 570219432 /nfs/dbraw/zinc/21/94/32/570219432.db2.gz JJKLFOYYISNTDR-UHFFFAOYSA-N 0 0 396.447 1.810 50 30 GDEARN C=CCNC(=O)c1ccccc1NC(=O)c1nc(S(C)(=O)=O)n2ccccc12 ZINC000048264865 570225347 /nfs/dbraw/zinc/22/53/47/570225347.db2.gz LGHDFHPZGPMHNR-UHFFFAOYSA-N 0 0 398.444 1.906 50 30 GDEARN Cn1cc(Cl)cc1C(=O)N1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000026016650 570234639 /nfs/dbraw/zinc/23/46/39/570234639.db2.gz QOHKRJJYGMZEOP-UHFFFAOYSA-N 0 0 392.868 1.697 50 30 GDEARN CN1CC[C@@H](C(=O)OCC(=O)Nc2sc3c(c2C#N)CCCC3)CC1=O ZINC000044435030 570446868 /nfs/dbraw/zinc/44/68/68/570446868.db2.gz COMNGAHROYITSD-LLVKDONJSA-N 0 0 375.450 1.849 50 30 GDEARN COc1cc([C@H]2c3c(=O)n(C)c(=O)n(C)c3NC3=C2C(=O)CCC3)ccc1O ZINC000006480043 570447736 /nfs/dbraw/zinc/44/77/36/570447736.db2.gz LHIMOJROCMQGQY-OAHLLOKOSA-N 0 0 383.404 1.363 50 30 GDEARN CCOCCOC(=NC(=O)c1ccccc1F)NCCCN1CCOCC1 ZINC000035817176 570458076 /nfs/dbraw/zinc/45/80/76/570458076.db2.gz GRWKKNRFHYVCJB-UHFFFAOYSA-N 0 0 381.448 1.687 50 30 GDEARN COc1ccc(S(=O)(=O)NCCNc2ccc([N+](=O)[O-])cc2C#N)cc1 ZINC000024215731 570479057 /nfs/dbraw/zinc/47/90/57/570479057.db2.gz KVZGMOUVEDNWIG-UHFFFAOYSA-N 0 0 376.394 1.865 50 30 GDEARN CN(C)C(=O)CSc1ccccc1C(=O)OCC(=O)NC1(C#N)CCCC1 ZINC000006589624 570486262 /nfs/dbraw/zinc/48/62/62/570486262.db2.gz PRXAJCTUYNCQEW-UHFFFAOYSA-N 0 0 389.477 1.976 50 30 GDEARN CC(C)CCn1c(N=NCc2ccc([N+](=O)[O-])cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000008921086 570543249 /nfs/dbraw/zinc/54/32/49/570543249.db2.gz HOXKFXSXINNYHL-VXLYETTFSA-N 0 0 399.411 1.824 50 30 GDEARN Cn1c2nc(N=NCc3ccncc3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000005358461 570560546 /nfs/dbraw/zinc/56/05/46/570560546.db2.gz ULWYBYXIZFTGKM-UHFFFAOYSA-N 0 0 389.419 1.323 50 30 GDEARN COc1cc([C@H]2C3C(=O)CC(C)(C)CC3=Nc3ncnn32)ccc1OCC(N)=O ZINC000006828964 570626529 /nfs/dbraw/zinc/62/65/29/570626529.db2.gz RNWVFDOPNUISPK-SFHVURJKSA-N 0 0 397.435 1.809 50 30 GDEARN CCOc1ccc(-c2nc(SCC#N)c3c(n2)n(C)c(=O)n(C)c3=O)cc1 ZINC000004341350 570675964 /nfs/dbraw/zinc/67/59/64/570675964.db2.gz NLAFPQYMLSUGHM-UHFFFAOYSA-N 0 0 383.433 1.709 50 30 GDEARN C[C@H]1C[C@@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@]3(C)C[C@@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12 ZINC000257355472 570785866 /nfs/dbraw/zinc/78/58/66/570785866.db2.gz AWFOJLJWZNBTBX-WRLRHVCKSA-N 0 0 392.467 1.896 50 30 GDEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccc(N2CCOCC2)cn1 ZINC000012526733 570831679 /nfs/dbraw/zinc/83/16/79/570831679.db2.gz TWHUICUVIJEIFB-UHFFFAOYSA-N 0 0 381.436 1.666 50 30 GDEARN CCOC(=O)N1CCC(N=Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])CC1 ZINC000012561275 570865573 /nfs/dbraw/zinc/86/55/73/570865573.db2.gz VWXJYIZYPXIPCD-UHFFFAOYSA-N 0 0 385.402 1.262 50 30 GDEARN C=CCc1ccccc1OC[C@H](O)Cn1nc(C(N)=O)c2ccccc2c1=O ZINC000032907335 570907143 /nfs/dbraw/zinc/90/71/43/570907143.db2.gz PTHVUUPUFQOKBU-OAHLLOKOSA-N 0 0 379.416 1.664 50 30 GDEARN COCCN1C(=O)C(=C(C)Nc2sc3c(c2C#N)CCC3)C(=O)NC1=S ZINC000105210107 570919466 /nfs/dbraw/zinc/91/94/66/570919466.db2.gz TWFUSKQASYUCJF-UKTHLTGXSA-N 0 0 390.490 1.684 50 30 GDEARN C=CCN1C(=O)c2ccc(C(=O)Nn3c(C)nc4ccccc4c3=O)cc2C1=O ZINC000012781568 571035132 /nfs/dbraw/zinc/03/51/32/571035132.db2.gz RUIZHXSDKZECEC-UHFFFAOYSA-N 0 0 388.383 1.871 50 30 GDEARN C=CCNC(=O)NC(=O)CSc1nnc(N2CCC(C)CC2)n1C1CC1 ZINC000011423841 571045332 /nfs/dbraw/zinc/04/53/32/571045332.db2.gz YCFCVEAXDWWAOQ-UHFFFAOYSA-N 0 0 378.502 1.953 50 30 GDEARN N#C[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)N3CCSCC3)c2)C1 ZINC000097654080 231002814 /nfs/dbraw/zinc/00/28/14/231002814.db2.gz NZFXLFSCHKNKAQ-CQSZACIVSA-N 0 0 379.507 1.800 50 30 GDEARN C=CCNc1nnc(S[C@H](C)C(=O)N(CC)[C@H]2CCS(=O)(=O)C2)s1 ZINC000007476119 530546659 /nfs/dbraw/zinc/54/66/59/530546659.db2.gz DAFTZNRWPCDGFC-MNOVXSKESA-N 0 0 390.556 1.652 50 30 GDEARN Cn1c2nc(Br)n(CCN=Nc3ccccc3)c2c(=O)[nH]c1=O ZINC000004730371 530536468 /nfs/dbraw/zinc/53/64/68/530536468.db2.gz WRTZDHZSJUDFQQ-FRKPEAEDSA-N 0 0 377.202 1.284 50 30 GDEARN C=CCn1c(C)nnc1S[C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000006909692 530542785 /nfs/dbraw/zinc/54/27/85/530542785.db2.gz YVDUGDDGVBINHO-JTQLQIEISA-N 0 0 381.483 1.539 50 30 GDEARN C=CCN(CC=C)S(=O)(=O)c1ccc(S(=O)(=O)N(C)C)cc1[N+](=O)[O-] ZINC000013014767 530558230 /nfs/dbraw/zinc/55/82/30/530558230.db2.gz RZTHDIFAFXNOLO-UHFFFAOYSA-N 0 0 389.455 1.208 50 30 GDEARN CC1CCN(S(=O)(=O)c2ccc(-n3cnc(C#N)n3)c([N+](=O)[O-])c2)CC1 ZINC000014272340 210114245 /nfs/dbraw/zinc/11/42/45/210114245.db2.gz FLLANRGFGCCSJA-UHFFFAOYSA-N 0 0 376.398 1.468 50 30 GDEARN C=CCNC(=O)CN1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1 ZINC000095950317 530817479 /nfs/dbraw/zinc/81/74/79/530817479.db2.gz KMIDJONWXOMJAU-UHFFFAOYSA-N 0 0 392.308 1.602 50 30 GDEARN CN(C)[C@H](CNc1c(C#N)c(=O)n(C)c(=O)n1C)c1c(F)cccc1Cl ZINC000012800493 210011084 /nfs/dbraw/zinc/01/10/84/210011084.db2.gz WHSPKFBFLVGANB-CYBMUJFWSA-N 0 0 379.823 1.463 50 30 GDEARN CC(=O)Nc1nc(-c2cccs2)c(CC(=O)ON2C(=O)CCC2=O)s1 ZINC000334160353 532264452 /nfs/dbraw/zinc/26/44/52/532264452.db2.gz BRVBZUPSLLTECO-UHFFFAOYSA-N 0 0 379.419 1.980 50 30 GDEARN COc1cccc(/C=N/NC(N)=S)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000002078271 209346444 /nfs/dbraw/zinc/34/64/44/209346444.db2.gz IRKGSDOAUIZSMK-VCHYOVAHSA-N 0 0 379.463 1.938 50 30 GDEARN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1[N+](=O)[O-] ZINC000001165818 209309078 /nfs/dbraw/zinc/30/90/78/209309078.db2.gz ZKIGVGLGVWTRIG-KRWDZBQOSA-N 0 0 389.408 1.602 50 30 GDEARN C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(OCC(N)=O)cc1)CC(=O)N2 ZINC000086057933 209234646 /nfs/dbraw/zinc/23/46/46/209234646.db2.gz LQQNGKKFVUMUTL-LBPRGKRZSA-N 0 0 386.433 1.386 50 30 GDEARN C=CCn1c(S[C@@H](C)C(=O)NC(N)=O)nnc1[C@@H]1COc2ccccc2O1 ZINC000006910510 209143251 /nfs/dbraw/zinc/14/32/51/209143251.db2.gz XMEDYBOWGMXTIB-GWCFXTLKSA-N 0 0 389.437 1.652 50 30 GDEARN C=CCOC(=O)[C@@H]1C(=O)C[C@](C)(O)[C@@H](C(=O)OCC=C)[C@H]1c1ccc(O)cc1 ZINC000006732586 209142767 /nfs/dbraw/zinc/14/27/67/209142767.db2.gz YHJCSIOLDRUTFL-OOSNJVJTSA-N 0 0 388.416 1.890 50 30 GDEARN Cn1cc(C#N)cc1C(=O)N1CCC2(CCC(=O)N(CCc3c[nH]cn3)C2)CC1 ZINC000091951102 211213113 /nfs/dbraw/zinc/21/31/13/211213113.db2.gz JKHNFIJCKMASAG-UHFFFAOYSA-N 0 0 394.479 1.707 50 30 GDEARN CN1C[C@@H](NC(=O)c2ccc(C#N)cc2)C[C@H]1C(=O)NCc1ccccc1F ZINC000067878597 211027559 /nfs/dbraw/zinc/02/75/59/211027559.db2.gz LOYUDUVVKFUKRQ-HKUYNNGSSA-N 0 0 380.423 1.816 50 30 GDEARN C[C@@H](NC(=O)COc1ccccc1)C(=O)NCCNc1cccc(F)c1C#N ZINC000040122795 210776783 /nfs/dbraw/zinc/77/67/83/210776783.db2.gz YMYJEBDWVREPLJ-CQSZACIVSA-N 0 0 384.411 1.809 50 30 GDEARN Cc1nnc(N2CCN(c3nc4sccn4c3[N+](=O)[O-])CC2)c(C#N)c1C ZINC000058181957 136154858 /nfs/dbraw/zinc/15/48/58/136154858.db2.gz NXTCDYRQJYYJKC-UHFFFAOYSA-N 0 0 384.425 1.909 50 30 GDEARN C#CCN(CC=C)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@H]1CCCO1 ZINC000019836674 518259224 /nfs/dbraw/zinc/25/92/24/518259224.db2.gz GIGRSYWFNRLUDE-GOSISDBHSA-N 0 0 377.510 1.867 50 30 GDEARN C=CCN1C(=NC(=O)Cc2ccccc2OC)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101225119 518822927 /nfs/dbraw/zinc/82/29/27/518822927.db2.gz VAIVIJVODCTOMH-IPPLIJEXSA-N 0 0 380.491 1.521 50 30 GDEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3c(F)cccc3F)c(=O)c21 ZINC000065132991 518837157 /nfs/dbraw/zinc/83/71/57/518837157.db2.gz LRLPWGPEVXUXEI-UHFFFAOYSA-N 0 0 392.387 1.785 50 30 GDEARN C=CCNC(=O)CN1CCN([C@H](C)C(=O)Nc2cc(Cl)ccc2C)CC1 ZINC000040018015 518889609 /nfs/dbraw/zinc/88/96/09/518889609.db2.gz OQAWLPPVOHPPIF-OAHLLOKOSA-N 0 0 378.904 1.895 50 30 GDEARN C=CCNC(=O)[C@@H]1CCCN(c2cccc3c2C(=O)N(C[C@@H]2CCCO2)C3=O)C1 ZINC000011786162 518918909 /nfs/dbraw/zinc/91/89/09/518918909.db2.gz UDCBWUHZOFRODD-CVEARBPZSA-N 0 0 397.475 1.980 50 30 GDEARN C=CCOC(=O)[C@@H]1[C@@H](c2ccc(O)cc2)[C@H](C(=O)OCC=C)C(=O)C[C@]1(C)O ZINC000239433675 518975470 /nfs/dbraw/zinc/97/54/70/518975470.db2.gz YHJCSIOLDRUTFL-NYUBLWNDSA-N 0 0 388.416 1.890 50 30 GDEARN C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3c2ccccc2OC)n(C)c1=O ZINC000004249435 534429554 /nfs/dbraw/zinc/42/95/54/534429554.db2.gz KLBJIHVNLGHSIO-ZDUSSCGKSA-N 0 0 381.436 1.879 50 30 GDEARN CCOC(=O)c1c2c(sc1NC(=O)CN1CCOCC1)/C(=N\O)CCC2 ZINC000100208912 521415374 /nfs/dbraw/zinc/41/53/74/521415374.db2.gz LYMUNULHKRTBQV-UNOMPAQXSA-N 0 0 381.454 1.710 50 30 GDEARN CCOC(=O)c1c(=O)n(N=Cc2ccccc2)[n-][n+]1CC(=O)c1ccccc1 ZINC000033431730 521415888 /nfs/dbraw/zinc/41/58/88/521415888.db2.gz GPNFQSJNSFYLRD-FYJGNVAPSA-O 0 0 379.396 1.818 50 30 GDEARN COc1ccc(CN=Nc2nc(N(C)C)nc(N3CCOCC3)n2)c(OC)c1 ZINC000004411898 523446438 /nfs/dbraw/zinc/44/64/38/523446438.db2.gz NETQNWBGYYMVEJ-XDHOZWIPSA-N 0 0 387.444 1.237 50 30 GDEARN CN1C(=NC(=O)Cc2c(F)cccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000103730634 523672621 /nfs/dbraw/zinc/67/26/21/523672621.db2.gz IZDADYFMWDYYRX-OXLCNLPBSA-N 0 0 376.862 1.748 50 30 GDEARN C[C@@](C#N)(NC(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1S2)C1CC1 ZINC000007813707 525739689 /nfs/dbraw/zinc/73/96/89/525739689.db2.gz VFPPGXWRDARHSR-RBUKOAKNSA-N 0 0 385.445 1.967 50 30 GDEARN Cc1ccc([C@@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2CCN2CCOCC2)o1 ZINC000004312022 525788127 /nfs/dbraw/zinc/78/81/27/525788127.db2.gz BVAYGBUWOVKETC-GROYHEBESA-N 0 0 386.404 1.935 50 30 GDEARN N#CC1(C(=O)N2CC[C@]3(C2)CCCN(C2CCOCC2)C3=O)CCOCC1 ZINC000092003661 526432367 /nfs/dbraw/zinc/43/23/67/526432367.db2.gz QBXOOQGQWBIEDL-FQEVSTJZSA-N 0 0 375.469 1.327 50 30 GDEARN O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccco1)c1ccncc1 ZINC000006565626 526951525 /nfs/dbraw/zinc/95/15/25/526951525.db2.gz RVQVJKZULPYRMM-GHNGSUTGSA-N 0 0 397.431 1.819 50 30 GDEARN Cn1c(=O)c(C(=N)NOC(=O)c2ccccc2Cl)cn(-c2ccccc2)c1=O ZINC000004362843 527022200 /nfs/dbraw/zinc/02/22/00/527022200.db2.gz XERDKNXCUGDYAU-UHFFFAOYSA-N 0 0 398.806 1.667 50 30 GDEARN O=S(=O)(c1cccc(F)c1)N1CCN(C(=S)NC[C@@H]2CCCO2)CC1 ZINC000006335853 527284725 /nfs/dbraw/zinc/28/47/25/527284725.db2.gz TYVQSRDMPQAOMK-AWEZNQCLSA-N 0 0 387.502 1.597 50 30 GDEARN O=C(Cn1nnc2ccccc21)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000036384065 527431385 /nfs/dbraw/zinc/43/13/85/527431385.db2.gz QVZCNZGVRKMORO-UHFFFAOYSA-N 0 0 398.448 1.541 50 30 GDEARN C=CCN(CC=C)C(=O)CSc1nnc(CCC(N)=O)n1C[C@H]1CCCO1 ZINC000023368333 570299942 /nfs/dbraw/zinc/29/99/42/570299942.db2.gz NOVOETQYWSYPEJ-CQSZACIVSA-N 0 0 393.513 1.168 50 30 GDEARN CN(C(=O)COC(=O)CN1C(=O)[C@@H]2CCCC[C@H]2C1=O)C1(C#N)CCCCC1 ZINC000023422219 570362167 /nfs/dbraw/zinc/36/21/67/570362167.db2.gz JUZSDPPDVCTEBC-HUUCEWRRSA-N 0 0 389.452 1.390 50 30 GDEARN Cc1noc(C)c1CC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000025012799 570403102 /nfs/dbraw/zinc/40/31/02/570403102.db2.gz JBVVQIROFUYRGC-UHFFFAOYSA-N 0 0 376.438 1.943 50 30 GDEARN CSCC[C@H](C(=O)ONC(=N)c1ccccn1)N1C(=O)c2ccccc2C1=O ZINC000253414953 570420349 /nfs/dbraw/zinc/42/03/49/570420349.db2.gz ZECGHQWCCJHPLK-OAHLLOKOSA-N 0 0 398.444 1.663 50 30 GDEARN CNS(=O)(=O)c1ccc(F)c(C(=O)OCC(=O)Nc2ccc(C#N)cc2)c1 ZINC000007983013 570542966 /nfs/dbraw/zinc/54/29/66/570542966.db2.gz JKFHPCRXTRMXTQ-UHFFFAOYSA-N 0 0 391.380 1.401 50 30 GDEARN CN(C)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3CCN(C)CC3)o2)cc1 ZINC000012421026 570672864 /nfs/dbraw/zinc/67/28/64/570672864.db2.gz JUXBZOKJQBDKFM-UHFFFAOYSA-N 0 0 375.454 1.215 50 30 GDEARN C=CCN(CC=C)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)c[nH]1 ZINC000032776298 570807132 /nfs/dbraw/zinc/80/71/32/570807132.db2.gz UZRMWOQZIMCQFZ-UHFFFAOYSA-N 0 0 381.454 1.157 50 30 GDEARN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000101152813 570814890 /nfs/dbraw/zinc/81/48/90/570814890.db2.gz LFKUAMCPBIJGQJ-NOCRFKNCSA-N 0 0 389.408 1.602 50 30 GDEARN COc1ccccc1C(=O)NCC(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000007238314 570819595 /nfs/dbraw/zinc/81/95/95/570819595.db2.gz KSHWEHUPFNWTNK-ZDUSSCGKSA-N 0 0 381.388 1.867 50 30 GDEARN COc1ccc(OC)c(S(=O)(=O)N2CCN(c3oc(C)nc3C#N)CC2)c1 ZINC000170623871 570881832 /nfs/dbraw/zinc/88/18/32/570881832.db2.gz WRDFRSGLMAUZPY-UHFFFAOYSA-N 0 0 392.437 1.383 50 30 GDEARN CN(CC(=O)Nc1ccc2c(c1)OCCO2)S(=O)(=O)c1cccc(C#N)c1 ZINC000032936849 570948604 /nfs/dbraw/zinc/94/86/04/570948604.db2.gz JCMBHDVOGKNDEM-UHFFFAOYSA-N 0 0 387.417 1.589 50 30 GDEARN COc1cc([C@H]2C3C(=O)CCCC3=Nc3c(C(N)=O)cnn32)cc(OC)c1O ZINC000044917539 570983001 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COc1ccc(CN2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000006659806 530542199 /nfs/dbraw/zinc/54/21/99/530542199.db2.gz SIRDEVPDGRVMSU-AYGAQVIVSA-N 0 0 379.463 1.206 50 30 GDEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1)[C@H]1CCCO1 ZINC000105349457 530842193 /nfs/dbraw/zinc/84/21/93/530842193.db2.gz NYLBJKIZSNFKBX-IFMMWNIESA-N 0 0 384.454 1.606 50 30 GDEARN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1 ZINC000010452520 209860676 /nfs/dbraw/zinc/86/06/76/209860676.db2.gz AGLZUBMAVWGCMF-UHFFFAOYSA-N 0 0 399.428 1.434 50 30 GDEARN C[C@@H](OC(=O)[C@H](Cc1ccccc1)NC(N)=O)C(=O)Nc1cccc(C#N)c1 ZINC000007817852 209749029 /nfs/dbraw/zinc/74/90/29/209749029.db2.gz WGTKQWUOWRRRKV-DYVFJYSZSA-N 0 0 380.404 1.708 50 30 GDEARN C[C@@H](CNC(=O)COc1ccc(C#N)cc1)NC(=O)COc1ccc(C#N)cc1 ZINC000003287694 209419957 /nfs/dbraw/zinc/41/99/57/209419957.db2.gz SZCMYLNZKCRYMC-HNNXBMFYSA-N 0 0 392.415 1.509 50 30 GDEARN C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H]2CCCCC23OCCO3)c1 ZINC000089893991 209236158 /nfs/dbraw/zinc/23/61/58/209236158.db2.gz XTYQUERKHXUYOK-MRXNPFEDSA-N 0 0 380.466 1.566 50 30 GDEARN C#CCN(C(=O)C(=O)c1c(C)nn(-c2ccccc2)c1C)[C@@H]1CCS(=O)(=O)C1 ZINC000089520895 209234654 /nfs/dbraw/zinc/23/46/54/209234654.db2.gz SKLMMPMKLILRFC-QGZVFWFLSA-N 0 0 399.472 1.321 50 30 GDEARN C=CCNC(=O)c1cc2n(n1)C[C@](C)(C(=O)NCc1ccc(F)cc1)N(C)C2=O ZINC000021878153 209175511 /nfs/dbraw/zinc/17/55/11/209175511.db2.gz YGANHAUKQYQDPZ-HXUWFJFHSA-N 0 0 399.426 1.099 50 30 GDEARN C=C(C)COC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000010534234 209160759 /nfs/dbraw/zinc/16/07/59/209160759.db2.gz UXMOYEZCPFLRJA-UHFFFAOYSA-N 0 0 381.450 1.978 50 30 GDEARN Cc1nn(C(C)C)c(C)c1S(=O)(=O)N1CC[C@H](Oc2nccnc2C#N)C1 ZINC000225805707 211928793 /nfs/dbraw/zinc/92/87/93/211928793.db2.gz JWQMNUDETUPTAF-AWEZNQCLSA-N 0 0 390.469 1.585 50 30 GDEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cc(OC)ccc1OC ZINC000006050395 209141757 /nfs/dbraw/zinc/14/17/57/209141757.db2.gz KCRZYCQXBFGIAK-HNNXBMFYSA-N 0 0 399.403 1.641 50 30 GDEARN C=CCNc1nc(C(=O)OCC2=C(C(=O)OCC)[C@H](C)NC(=O)N2)cs1 ZINC000005040290 209139963 /nfs/dbraw/zinc/13/99/63/209139963.db2.gz UNDFRHCVCXSPFE-VIFPVBQESA-N 0 0 380.426 1.416 50 30 GDEARN C=CCOC(=O)C1=C(C)Nc2c(c(=O)n(C)c(=O)n2C)[C@@H]1c1cccc(F)c1 ZINC000004291665 209139024 /nfs/dbraw/zinc/13/90/24/209139024.db2.gz BOIYPPINPOGMFE-OAHLLOKOSA-N 0 0 385.395 1.784 50 30 GDEARN C=CCn1c(=O)c2c(nc3n2C[C@@H](C)CN3CCc2ccccc2)n(C)c1=O ZINC000004249341 211537036 /nfs/dbraw/zinc/53/70/36/211537036.db2.gz BQGQNLUPNXEWPR-HNNXBMFYSA-N 0 0 379.464 1.782 50 30 GDEARN C=CCN1c2ccccc2[C@]2(C1=O)C(C(=O)OC)=C(C)OC(N)=C2C(=O)OC ZINC000001295909 211504207 /nfs/dbraw/zinc/50/42/07/211504207.db2.gz HFBPDUZHHJOZNP-FQEVSTJZSA-N 0 0 384.388 1.278 50 30 biogenic GDEARN N#Cc1ccc(C(=O)NCC(=O)N2CCN(C[C@@H](O)c3ccccc3)CC2)cc1 ZINC000095955949 211285551 /nfs/dbraw/zinc/28/55/51/211285551.db2.gz OCOMVAPALKVGTP-HXUWFJFHSA-N 0 0 392.459 1.166 50 30 GDEARN C[C@H]1Oc2ccccc2O[C@H]1C(=O)NCC#CCOc1ccccc1C(N)=O ZINC000090610537 211036956 /nfs/dbraw/zinc/03/69/56/211036956.db2.gz DBMVNMFQIQZJRG-AUUYWEPGSA-N 0 0 380.400 1.512 50 30 GDEARN N#Cc1ccccc1NC(=O)C(=O)NCC1CCN(C(=O)c2ccoc2)CC1 ZINC000090616770 211038823 /nfs/dbraw/zinc/03/88/23/211038823.db2.gz SSOGZFLTSYXQNY-UHFFFAOYSA-N 0 0 380.404 1.758 50 30 GDEARN N#Cc1cc2c(ccn(CCc3csc(-c4cnccn4)n3)c2=O)[nH]c1=O ZINC000067855913 211025607 /nfs/dbraw/zinc/02/56/07/211025607.db2.gz BEDDPWVQXHDTJV-UHFFFAOYSA-N 0 0 376.401 1.718 50 30 GDEARN N#Cc1cc2n(n1)CCN(C[C@@]1(O)CCCN(CCc3ccccc3)C1=O)C2 ZINC000067654372 211014323 /nfs/dbraw/zinc/01/43/23/211014323.db2.gz JIXYZKNSVNQLOD-NRFANRHFSA-N 0 0 379.464 1.167 50 30 GDEARN N#Cc1cccc(Cn2nc3ccc(S(=O)(=O)N4CCCC4)cn3c2=O)c1 ZINC000065198674 210975418 /nfs/dbraw/zinc/97/54/18/210975418.db2.gz VTFUMWXOENABQY-UHFFFAOYSA-N 0 0 383.433 1.200 50 30 GDEARN N#Cc1ccccc1NC(=O)Cn1cccc(S(=O)(=O)N2CCCC2)c1=O ZINC000049408891 210860802 /nfs/dbraw/zinc/86/08/02/210860802.db2.gz NGJMNDAGWZCDEL-UHFFFAOYSA-N 0 0 386.433 1.143 50 30 GDEARN CN(CC(=O)Nc1c(Cl)cccc1Cl)c1c(C#N)c(=O)n(C)c(=O)n1C ZINC000030684055 210555989 /nfs/dbraw/zinc/55/59/89/210555989.db2.gz VBHHJGLKZAEHOY-UHFFFAOYSA-N 0 0 396.234 1.337 50 30 GDEARN C=CCNC(=O)CC[C@@H]1NC(=O)N(CCc2c[nH]c3ccc(OC)cc23)C1=O ZINC000008765262 221056305 /nfs/dbraw/zinc/05/63/05/221056305.db2.gz CXGFVKPFIZMNOT-KRWDZBQOSA-N 0 0 384.436 1.926 50 30 biogenic GDEARN COc1ccc(CC(=O)N2CCN(c3ccccc3C#N)C(=O)C2)c(OC)c1 ZINC000082157353 136174287 /nfs/dbraw/zinc/17/42/87/136174287.db2.gz ICNSEHQLYKSWGL-UHFFFAOYSA-N 0 0 379.416 1.993 50 30 GDEARN N#Cc1ccc(N2CCN(C(=O)[C@@H](c3cccnc3)N3CCOCC3)CC2)cc1 ZINC000097527958 136188379 /nfs/dbraw/zinc/18/83/79/136188379.db2.gz WSUYITRBKICAAQ-OAQYLSRUSA-N 0 0 391.475 1.675 50 30 GDEARN Cc1nnc2ccc(N3CCN([C@@H](C)C(=O)Nc4ccccc4C#N)CC3)nn12 ZINC000106094079 136191731 /nfs/dbraw/zinc/19/17/31/136191731.db2.gz PGLARJDIWUFXQN-AWEZNQCLSA-N 0 0 390.451 1.454 50 30 GDEARN C#CCNC(=O)CSc1nnc(N2CCC(C)CC2)n1C[C@H]1CCCO1 ZINC000011748325 518276851 /nfs/dbraw/zinc/27/68/51/518276851.db2.gz ILWALVBSTYANEB-OAHLLOKOSA-N 0 0 377.514 1.535 50 30 GDEARN C#CCNS(=O)(=O)c1cccc(C(=O)NCCc2ccc3c(c2)OCO3)c1 ZINC000026912832 518290621 /nfs/dbraw/zinc/29/06/21/518290621.db2.gz LJLAUAQJYGYEJW-UHFFFAOYSA-N 0 0 386.429 1.299 50 30 GDEARN C=CCN1C(=NC(=O)Cc2ccccc2OC)S[C@H]2CS(=O)(=O)C[C@H]21 ZINC000017028701 518821901 /nfs/dbraw/zinc/82/19/01/518821901.db2.gz VAIVIJVODCTOMH-QCKMOMRKSA-N 0 0 380.491 1.521 50 30 GDEARN C=CCN1C[C@@]2(C(=O)[O-])C[N@@H+](Cc3cc4c(cc3Cl)OCO4)C[C@H]2C1=O ZINC000077455125 518872634 /nfs/dbraw/zinc/87/26/34/518872634.db2.gz JTWYOZGIODTEJU-SGTLLEGYSA-N 0 0 378.812 1.600 50 30 GDEARN C=CCNC(=O)NC(=O)COC(=O)CNC(=O)c1ccc(-c2ccccc2)cc1 ZINC000007786876 518907535 /nfs/dbraw/zinc/90/75/35/518907535.db2.gz DNIBRHPGWBJODC-UHFFFAOYSA-N 0 0 395.415 1.638 50 30 GDEARN C=CCNC(=O)c1cccc(S(=O)(=O)N2CCC[C@H](c3ncon3)C2)c1 ZINC000095371106 518938410 /nfs/dbraw/zinc/93/84/10/518938410.db2.gz FMTQHALYHWFRPC-AWEZNQCLSA-N 0 0 376.438 1.554 50 30 GDEARN C=CCn1c(CN(c2ccc(F)cc2)S(C)(=O)=O)nnc1SCC(N)=O ZINC000020416475 519180548 /nfs/dbraw/zinc/18/05/48/519180548.db2.gz KFGARQAIECBWAV-UHFFFAOYSA-N 0 0 399.473 1.147 50 30 GDEARN C=CCn1c(COc2ccccc2F)nnc1S[C@H](C)C(=O)NC(N)=O ZINC000002621298 519190829 /nfs/dbraw/zinc/19/08/29/519190829.db2.gz FNDGGPGRKOPSQA-SNVBAGLBSA-N 0 0 379.417 1.858 50 30 GDEARN CCOc1ccc(N2C(=O)C(O)=C(C(=O)c3ccccc3)[C@]2(O)C(=O)OC)cc1 ZINC000102863131 521034790 /nfs/dbraw/zinc/03/47/90/521034790.db2.gz KOLBCYPYDBBAAO-PQORCFSTSA-N 0 0 397.383 1.832 50 30 GDEARN CCOC(=O)C1C=CC(=NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)N=C2C)C=C1 ZINC000334158395 521631899 /nfs/dbraw/zinc/63/18/99/521631899.db2.gz LOFZGXWDGDTLDZ-HVNBTWMNSA-N 0 0 391.449 1.649 50 30 GDEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F ZINC000017027827 522715011 /nfs/dbraw/zinc/71/50/11/522715011.db2.gz DLQZUIAQMOTMIL-FPYSRQLISA-N 0 0 376.406 1.213 50 30 GDEARN CN(C(=O)COC(=O)CN1C(=O)c2ccccc2C1=O)C1(C#N)CCCCC1 ZINC000005654308 523829805 /nfs/dbraw/zinc/82/98/05/523829805.db2.gz NAKZUZDHYPHLNH-UHFFFAOYSA-N 0 0 383.404 1.511 50 30 GDEARN COc1ccc(S(=O)(=O)N/N=C\c2cc(OC)c(O)c(OC)c2)c(OC)c1 ZINC000032577083 525016943 /nfs/dbraw/zinc/01/69/43/525016943.db2.gz DDDSRTMQTHXFMK-ZDLGFXPLSA-N 0 0 396.421 1.739 50 30 GDEARN Cc1ccc(S(=O)(=O)N2CCC(C(=O)N3CCOC[C@@H]3C#N)CC2)cc1 ZINC000078879080 525518873 /nfs/dbraw/zinc/51/88/73/525518873.db2.gz TWRLLPCGNNYEJL-INIZCTEOSA-N 0 0 377.466 1.147 50 30 GDEARN C[C@@H](OC(=O)c1cccn2c(=O)[nH]nc12)C(=O)N(CCC#N)c1ccccc1 ZINC000095455806 525896040 /nfs/dbraw/zinc/89/60/40/525896040.db2.gz ZCHKCJJJCDSLMC-CYBMUJFWSA-N 0 0 379.376 1.515 50 30 GDEARN Cc1ccc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 ZINC000004580866 525964404 /nfs/dbraw/zinc/96/44/04/525964404.db2.gz JMATURIJYGNMQJ-XSFVSMFZSA-N 0 0 383.456 1.299 50 30 GDEARN C=CCN1CC[C@@]2(CN(S(=O)(=O)c3ccccc3)CCN2C)CCC1=O ZINC000107413150 570233771 /nfs/dbraw/zinc/23/37/71/570233771.db2.gz UDGXZHVUCFJEMH-LJQANCHMSA-N 0 0 377.510 1.560 50 30 GDEARN C#Cc1cccc(NC(=O)C(=O)NCC(=O)Nc2ccc(F)c(F)c2F)c1 ZINC000048754377 570254105 /nfs/dbraw/zinc/25/41/05/570254105.db2.gz ZVLBEWURUAILKH-UHFFFAOYSA-N 0 0 375.306 1.779 50 30 GDEARN N#C[C@H]1CCCN(S(=O)(=O)c2cccc(C(=O)NCC(F)(F)F)c2)C1 ZINC000216218628 570297378 /nfs/dbraw/zinc/29/73/78/570297378.db2.gz YBLUGDVXVUILOQ-LLVKDONJSA-N 0 0 375.372 1.903 50 30 GDEARN C#CCNS(=O)(=O)c1cccc(C(=O)NCCCn2cnc3ccccc32)c1 ZINC000016234790 570320962 /nfs/dbraw/zinc/32/09/62/570320962.db2.gz ZSRAUHXIXVIPRD-UHFFFAOYSA-N 0 0 396.472 1.768 50 30 GDEARN CCn1nccc1S(=O)(=O)N[C@@H]1CCOC[C@H]1Oc1ccc(C#N)cc1 ZINC000220747570 570325763 /nfs/dbraw/zinc/32/57/63/570325763.db2.gz IFGRIDJFMJHJKQ-HZPDHXFCSA-N 0 0 376.438 1.289 50 30 GDEARN CN(C)c1nc2ccccc2n2c1nn(CC(=O)Nc1cccc(C#N)c1)c2=O ZINC000035425916 570355738 /nfs/dbraw/zinc/35/57/38/570355738.db2.gz GQBSGXXULJHUIM-UHFFFAOYSA-N 0 0 387.403 1.621 50 30 GDEARN CC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](C(=O)NCC#N)CC2)cc1 ZINC000245255114 570434921 /nfs/dbraw/zinc/43/49/21/570434921.db2.gz FPYZLDOOBKODAN-SHTZXODSSA-N 0 0 392.481 1.369 50 30 GDEARN C=CCn1c(-c2ccc(C#N)cc2)nnc1N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000241121719 570455878 /nfs/dbraw/zinc/45/58/78/570455878.db2.gz JDKFMIJNXYMVSS-SFHVURJKSA-N 0 0 392.463 1.830 50 30 GDEARN CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(CCC(=O)OCC#N)n2C ZINC000005177000 570493636 /nfs/dbraw/zinc/49/36/36/570493636.db2.gz WXCZBLMUOAIGQS-UHFFFAOYSA-N 0 0 378.454 1.603 50 30 GDEARN COc1cccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005246906 570527354 /nfs/dbraw/zinc/52/73/54/570527354.db2.gz VYFLOLJCNFSFPG-GUYVNSAISA-N 0 0 396.490 1.476 50 30 GDEARN CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCO[C@@H](c3ccc(F)cc3)C2)CC1 ZINC000242191402 570688664 /nfs/dbraw/zinc/68/86/64/570688664.db2.gz XFGFEPXUUNUQEJ-WOJBJXKFSA-N 0 0 388.487 1.891 50 30 GDEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)Cc1ccc2c(c1)OCCO2 ZINC000006948452 570718571 /nfs/dbraw/zinc/71/85/71/570718571.db2.gz SDZQPCJYEAQOMQ-UHFFFAOYSA-N 0 0 397.343 1.962 50 30 GDEARN COC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(C#N)cc2)s1 ZINC000025536041 570757326 /nfs/dbraw/zinc/75/73/26/570757326.db2.gz ZXJMRKNRFUOVDL-UHFFFAOYSA-N 0 0 393.446 1.666 50 30 GDEARN Cc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3ccccc3C#N)CC2)c1 ZINC000034857738 570803472 /nfs/dbraw/zinc/80/34/72/570803472.db2.gz VDDFWZMACRWUNI-UHFFFAOYSA-N 0 0 398.488 1.812 50 30 GDEARN C=CCn1c2ccccc2n(CCC(=O)N2CCC3(CC2)OCCO3)c(=O)c1=O ZINC000033106753 570811626 /nfs/dbraw/zinc/81/16/26/570811626.db2.gz HDCZEDSLVOUZDK-UHFFFAOYSA-N 0 0 399.447 1.105 50 30 GDEARN COCCN1c2c(n(CC(C)C)c(=O)[nH]c2=O)NC1=C1C=CC(=NC(C)=O)C=C1 ZINC000102236762 570843560 /nfs/dbraw/zinc/84/35/60/570843560.db2.gz FZBRVFLGADFYLC-UHFFFAOYSA-N 0 0 399.451 1.396 50 30 GDEARN N#Cc1c(N)n[nH]c1CCCNC(=O)Cn1c2ccccc2nc1C(F)(F)F ZINC000012547956 570849817 /nfs/dbraw/zinc/84/98/17/570849817.db2.gz ONHFNUJJRITDFR-UHFFFAOYSA-N 0 0 391.357 1.981 50 30 GDEARN CN(C(=O)COC(=O)CN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)C1(C#N)CCCCC1 ZINC000102768629 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C=CCS(=O)(=O)N1C[C@@H](c2ccc3c(c2)OCO3)[C@@H]2[C@H]1C1CCN2CC1 ZINC000095372742 519075762 /nfs/dbraw/zinc/07/57/62/519075762.db2.gz ZILUDBCFJGBIDY-KFKAGJAMSA-N 0 0 376.478 1.793 50 30 GDEARN CC(=O)Nc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)N(C)CCC#N)C2)cc1 ZINC000009305732 519730606 /nfs/dbraw/zinc/73/06/06/519730606.db2.gz RGWAVFGUUPBWJX-OAHLLOKOSA-N 0 0 392.481 1.418 50 30 GDEARN CCCS(=O)(=O)N1CCC(=NOCC(=O)NCc2cccc(OC)c2)CC1 ZINC000032935621 520518674 /nfs/dbraw/zinc/51/86/74/520518674.db2.gz SIEQDJUGMWTRAB-UHFFFAOYSA-N 0 0 397.497 1.520 50 30 GDEARN COc1cc(/C=N/NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc(OC)c1O ZINC000017077915 521989251 /nfs/dbraw/zinc/98/92/51/521989251.db2.gz WNYAKMWTRYNLGY-CXUHLZMHSA-N 0 0 381.366 1.630 50 30 GDEARN COC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](O)OS(=O)(=O)c1ccc(C)cc1 ZINC000095068019 523610353 /nfs/dbraw/zinc/61/03/53/523610353.db2.gz VTRKSNSSONKOGZ-OCCSQVGLSA-N 0 0 389.426 1.085 50 30 GDEARN Cc1nn(CC(=O)N[C@@](C)(C#N)C(C)C)c(C)c1S(=O)(=O)N1CCCCC1 ZINC000007985768 534855711 /nfs/dbraw/zinc/85/57/11/534855711.db2.gz CITXIHLELCPOLK-SFHVURJKSA-N 0 0 395.529 1.729 50 30 GDEARN Cc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccccn2)o1 ZINC000102873884 525945392 /nfs/dbraw/zinc/94/53/92/525945392.db2.gz HYXYCEFREJRFAP-SELCWUDQSA-N 0 0 397.431 1.737 50 30 GDEARN C=CCN1C2=C(C(=O)N(CC(=O)NC3CC3)C2)[C@@H](c2ccc(C)cc2)NC1=O ZINC000096279532 526412558 /nfs/dbraw/zinc/41/25/58/526412558.db2.gz SALNZDNKPYTDRO-LJQANCHMSA-N 0 0 380.448 1.622 50 30 GDEARN C=CCOc1ccc(/C=C\C(=O)OCC(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000097655125 526835658 /nfs/dbraw/zinc/83/56/58/526835658.db2.gz APGIEJJNQGOPSS-HWYHOQROSA-N 0 0 393.461 1.453 50 30 GDEARN O=C(CNC(=O)c1ccco1)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000013987160 526869380 /nfs/dbraw/zinc/86/93/80/526869380.db2.gz FFWMUPMZPUHGGD-UHFFFAOYSA-N 0 0 390.421 1.119 50 30 GDEARN C=CCN(C(=O)c1cn(CCCc2ccccc2)nn1)[C@H]1CCS(=O)(=O)C1 ZINC000011661630 570233515 /nfs/dbraw/zinc/23/35/15/570233515.db2.gz CEJCHVGAWKRIAQ-KRWDZBQOSA-N 0 0 388.493 1.726 50 30 GDEARN Cc1cc(C)nc(N=C(NC=C2C(=O)NC(=S)NC2=O)Nc2ccccc2)n1 ZINC000006187832 570318908 /nfs/dbraw/zinc/31/89/08/570318908.db2.gz IBAKPJIPXXBRJV-UHFFFAOYSA-N 0 0 395.448 1.388 50 30 GDEARN Cc1noc(C)c1S(=O)(=O)N1CCN(Cc2ccc(C#N)cc2F)CC1 ZINC000024207124 570475191 /nfs/dbraw/zinc/47/51/91/570475191.db2.gz GKUGOIGSSPCETA-UHFFFAOYSA-N 0 0 378.429 1.809 50 30 GDEARN CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12c1cc(F)ccc1N(C)C2=O ZINC000005204592 570507355 /nfs/dbraw/zinc/50/73/55/570507355.db2.gz SRRGRMWLCFFWBJ-FQEVSTJZSA-N 0 0 386.379 1.811 50 30 GDEARN C[C@@H](C(=O)Nc1ccccc1C#N)N1CCCN(CC(=O)NC(C)(C)C)CC1 ZINC000022811876 570551835 /nfs/dbraw/zinc/55/18/35/570551835.db2.gz CWFYUEADEGTKAI-INIZCTEOSA-N 0 0 385.512 1.808 50 30 GDEARN CSc1ccc([C@H]2[C@H](C#N)[C@@](O)(c3ccccc3)NC(=O)[C@H]2C(N)=O)cc1 ZINC000239378280 570683018 /nfs/dbraw/zinc/68/30/18/570683018.db2.gz ONFAFCPPXCFRJJ-LJCCNALRSA-N 0 0 381.457 1.708 50 30 GDEARN C=CCn1c(=O)c2c(nc3n2cc(C)n3-c2cc(OC)ccc2OC)n(C)c1=O ZINC000004386488 570731292 /nfs/dbraw/zinc/73/12/92/570731292.db2.gz UASPSRRLBARAJO-UHFFFAOYSA-N 0 0 395.419 1.650 50 30 GDEARN Cc1nc(C#N)c(N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)o1 ZINC000170623804 570881861 /nfs/dbraw/zinc/88/18/61/570881861.db2.gz CXPFYKFYHNCVCG-UHFFFAOYSA-N 0 0 390.421 1.137 50 30 GDEARN CCCCCn1c(N=NCc2ccc(O)cc2O)nc2c1c(=O)[nH]c(=O)n2C ZINC000004729689 570884820 /nfs/dbraw/zinc/88/48/20/570884820.db2.gz MASHLCHBXWEILA-VXLYETTFSA-N 0 0 386.412 1.471 50 30 GDEARN N#CCN(C(=O)Cn1c(C(F)(F)F)ccc(C(N)=O)c1=O)c1ccccc1 ZINC000023107598 570906101 /nfs/dbraw/zinc/90/61/01/570906101.db2.gz KTAZCKMNKHUVOA-UHFFFAOYSA-N 0 0 378.310 1.523 50 30 GDEARN CC(=O)N1CCN(C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@H](C)[C@@]45O[C@H]5[C@@H]32)CC1 ZINC000105381054 570923077 /nfs/dbraw/zinc/92/30/77/570923077.db2.gz PPDVGELFYKOZSV-QIZAOCPXSA-N 0 0 376.497 1.676 50 30 biogenic GDEARN N#Cc1nccnc1O[C@H]1CC[C@H](NC(=O)Cn2c3ccccc3oc2=O)CC1 ZINC000252518133 570984436 /nfs/dbraw/zinc/98/44/36/570984436.db2.gz ACOPNCRGHLIYCA-HDJSIYSDSA-N 0 0 393.403 1.763 50 30 GDEARN COCCNC(=O)[C@H](C#N)c1nc2ccccc2nc1N1C[C@H](C)O[C@@H](C)C1 ZINC000004811940 570998668 /nfs/dbraw/zinc/99/86/68/570998668.db2.gz WNEQGPZQVSXWMT-SOUVJXGZSA-N 0 0 383.452 1.613 50 30 GDEARN COc1ccc(-c2csc(C3=C(N)N(C[C@@H](C)O)CC3=O)n2)cc1OC ZINC000013687947 230886119 /nfs/dbraw/zinc/88/61/19/230886119.db2.gz WMJMLFNUJIPWNE-SNVBAGLBSA-N 0 0 375.450 1.720 50 30 GDEARN C[C@H](NC(=O)CN1C(=O)CS/C1=C\C(=O)C1CC1)c1ccc2c(c1)OCO2 ZINC000025593343 230914506 /nfs/dbraw/zinc/91/45/06/230914506.db2.gz DVTBBHRKJPNOIL-PUVJPQRFSA-N 0 0 388.445 1.988 50 30 GDEARN CC(=O)c1cc(C#N)c(S[C@@H](C)C(=O)N[C@H]2CCS(=O)(=O)C2)nc1C ZINC000029898350 530596792 /nfs/dbraw/zinc/59/67/92/530596792.db2.gz AOYVPILZTBUPII-AAEUAGOBSA-N 0 0 381.479 1.248 50 30 GDEARN N#Cc1cc(Br)cc(S(=O)(=O)N2CCO[C@@H](C(=O)C3CC3)C2)c1 ZINC000225830399 531031633 /nfs/dbraw/zinc/03/16/33/531031633.db2.gz HTUIWSGSWFIIAF-CQSZACIVSA-N 0 0 399.266 1.689 50 30 GDEARN C=CCOC(=O)C1=C(C)OC(N)=C(C(=O)OCC)[C@@]12c1ccccc1N(C)C2=O ZINC000002258235 212101663 /nfs/dbraw/zinc/10/16/63/212101663.db2.gz PRCQICZXQRWOBN-OAQYLSRUSA-N 0 0 398.415 1.668 50 30 GDEARN CN(C)S(=O)(=O)c1ccc(C(=O)Nc2[nH]nc(N3CCCC3)c2C#N)cc1 ZINC000006652384 220947853 /nfs/dbraw/zinc/94/78/53/220947853.db2.gz NZIOLDGEIRFAEU-UHFFFAOYSA-N 0 0 388.453 1.384 50 30 GDEARN CCn1c(CCC(N)=O)nnc1SCC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000012742225 221224185 /nfs/dbraw/zinc/22/41/85/221224185.db2.gz BYHCMVHJEDCIHO-UHFFFAOYSA-N 0 0 392.872 1.972 50 30 GDEARN COc1cccc(N2/C(=N/C(=O)[C@@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000015894503 221351888 /nfs/dbraw/zinc/35/18/88/221351888.db2.gz VYFLOLJCNFSFPG-WSPBUAONSA-N 0 0 396.490 1.476 50 30 GDEARN CCOC(=O)C(=O)N1CCN(c2nc(CC(C)C)c3c(c2C#N)CCC3)CC1 ZINC000020623506 221505075 /nfs/dbraw/zinc/50/50/75/221505075.db2.gz OQOSSJYJKSTHCY-UHFFFAOYSA-N 0 0 384.480 1.852 50 30 GDEARN COc1ccc2c(c1)[C@]1(CCN(S(=O)(=O)c3ccc(C#N)cc3)C1)C(=O)N2C ZINC000065249450 222115731 /nfs/dbraw/zinc/11/57/31/222115731.db2.gz WWIZPDTUJDETLZ-HXUWFJFHSA-N 0 0 397.456 1.876 50 30 biogenic GDEARN N#Cc1cccc(N2CC[C@@H](N3CCN(c4ccccc4F)CC3)[C@H](O)C2)n1 ZINC000071750366 222189004 /nfs/dbraw/zinc/18/90/04/222189004.db2.gz NICCKZKWTVPFSB-WOJBJXKFSA-N 0 0 381.455 1.854 50 30 GDEARN C#CCN1C(=O)c2ccc(C(=O)N(CC)c3ccc(OC)nc3)cc2S1(=O)=O ZINC000058852706 518266403 /nfs/dbraw/zinc/26/64/03/518266403.db2.gz ALJWFOHBAHXRPF-UHFFFAOYSA-N 0 0 399.428 1.535 50 30 GDEARN C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)c(O)c(OC)c1)CC(=O)N2 ZINC000009331513 518337561 /nfs/dbraw/zinc/33/75/61/518337561.db2.gz WOOVPTDRTWMGCF-SNVBAGLBSA-N 0 0 387.417 1.692 50 30 GDEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3ccc(OC)cc3)c(=O)c21 ZINC000049006583 518837430 /nfs/dbraw/zinc/83/74/30/518837430.db2.gz DMOBHRPBNKHMRN-UHFFFAOYSA-N 0 0 386.433 1.515 50 30 GDEARN C=CCN1C[C@@]2(C(=O)[O-])C[N@H+](Cc3nccn3-c3ccc(OC)cc3)C[C@H]2C1=O ZINC000077566163 518873022 /nfs/dbraw/zinc/87/30/22/518873022.db2.gz HJKHUJUACSHMKQ-UWJYYQICSA-N 0 0 396.447 1.412 50 30 GDEARN C=CCNC(=O)N1CCO[C@@H](CN2CCCN(C(=O)c3ccco3)CC2)C1 ZINC000034692128 518905213 /nfs/dbraw/zinc/90/52/13/518905213.db2.gz RHUPCYKVVRRABO-INIZCTEOSA-N 0 0 376.457 1.024 50 30 GDEARN C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000012686008 519032936 /nfs/dbraw/zinc/03/29/36/519032936.db2.gz DMBRTHABIJVCGI-UHFFFAOYSA-N 0 0 396.490 1.720 50 30 GDEARN CCCCn1c2nc(CO)n(CCC)c2c(=O)n(C[C@@H](C#N)CCC#N)c1=O ZINC000040023475 521376691 /nfs/dbraw/zinc/37/66/91/521376691.db2.gz KIOVHEBILIVVKQ-CQSZACIVSA-N 0 0 386.456 1.506 50 30 GDEARN COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl ZINC000101303147 522715875 /nfs/dbraw/zinc/71/58/75/522715875.db2.gz NQFNXSUYPAZGEZ-BREGNPSQSA-N 0 0 388.898 1.583 50 30 GDEARN COc1ccc(S(=O)(=O)N=C(N)NCCc2ccc(OC)c(OC)c2)cc1 ZINC000013544061 524996644 /nfs/dbraw/zinc/99/66/44/524996644.db2.gz KJNBXESWTSQCJS-UHFFFAOYSA-N 0 0 393.465 1.548 50 30 GDEARN C[C@@H](OC(=O)Cc1n[nH]c(=O)c2ccccc12)C(=O)NC1(C#N)CCCCC1 ZINC000005754860 525889127 /nfs/dbraw/zinc/88/91/27/525889127.db2.gz TVCBILHURGPKFN-CYBMUJFWSA-N 0 0 382.420 1.740 50 30 GDEARN CC(=O)NC1=C(N2CCN(C(=O)c3ccco3)CC2)C(=O)c2ccccc2C1=O ZINC000004419042 526696977 /nfs/dbraw/zinc/69/69/77/526696977.db2.gz CLLLBHNSDIBSIX-UHFFFAOYSA-N 0 0 393.399 1.464 50 30 GDEARN O=C(c1ccco1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(F)cc1 ZINC000102561257 526952326 /nfs/dbraw/zinc/95/23/26/526952326.db2.gz BLVZMFXQMGRSMB-UYTDBDHRSA-N 0 0 375.352 1.849 50 30 GDEARN O=C(c1cccs1)C1=C(O)C(=O)N(CCOCCO)[C@H]1c1ccc(O)cc1 ZINC000102549384 526952674 /nfs/dbraw/zinc/95/26/74/526952674.db2.gz RUAMKPPIEMVKNE-UYTDBDHRSA-N 0 0 389.429 1.884 50 30 GDEARN Cn1c2nc(N=NCc3ccccc3)n(Cc3ccccc3)c2c(=O)n(C)c1=O ZINC000004334878 527120642 /nfs/dbraw/zinc/12/06/42/527120642.db2.gz UPUCAESXQPXCKD-LPYMAVHISA-N 0 0 388.431 1.928 50 30 GDEARN COC(=O)C=C1SC(=Nc2nc[nH]c2C(=O)Nc2ccccc2)N(C)C1=O ZINC000004817902 570238321 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O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2)C1CC1 ZINC000005323713 530538778 /nfs/dbraw/zinc/53/87/78/530538778.db2.gz JVZSFVQPOUTRPJ-UVNAGWBKSA-N 0 0 380.447 1.427 50 30 GDEARN C#CCNC(=O)CN1CCC(C(=O)Nc2ccc(Br)cn2)CC1 ZINC000058165946 530730627 /nfs/dbraw/zinc/73/06/27/530730627.db2.gz ZAFBLBWIMRAKID-UHFFFAOYSA-N 0 0 379.258 1.244 50 30 GDEARN CCCS(=O)(=O)Nc1ccc(S(=O)(=O)N(C)C(C)(C)C#N)cc1F ZINC000095944011 530817335 /nfs/dbraw/zinc/81/73/35/530817335.db2.gz VHHQPJMTXKTSKS-UHFFFAOYSA-N 0 0 377.463 1.900 50 30 GDEARN COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccc(O)c1 ZINC000006624077 212148225 /nfs/dbraw/zinc/14/82/25/212148225.db2.gz PHVOCIXYBIQQKE-MRXNPFEDSA-N 0 0 396.443 1.992 50 30 biogenic GDEARN C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2ccccc2F)n(C)c1=O ZINC000008725101 212095642 /nfs/dbraw/zinc/09/56/42/212095642.db2.gz VGBUJHMHKWGQPS-UHFFFAOYSA-N 0 0 382.399 1.618 50 30 GDEARN C=CCN1c2ccccc2[C@@]2(c3c(C)[nH]nc3OC(N)=C2C(=O)OCC)C1=O ZINC000006783776 212082711 /nfs/dbraw/zinc/08/27/11/212082711.db2.gz OHNTWAXZCMINQK-FQEVSTJZSA-N 0 0 380.404 1.663 50 30 GDEARN C=CCn1c2nc3ccc(C)cn3c(=O)c2cc(C(=O)NCCCOC)c1=N ZINC000100882587 212077255 /nfs/dbraw/zinc/07/72/55/212077255.db2.gz VHRBBHDYPCTIMR-UHFFFAOYSA-N 0 0 381.436 1.389 50 30 GDEARN C[C@@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2ccc([N+](=O)[O-])cc2C#N)C1=O ZINC000006586738 220943618 /nfs/dbraw/zinc/94/36/18/220943618.db2.gz CXTWATPWCQRKIK-IBGZPJMESA-N 0 0 393.359 1.872 50 30 GDEARN C[C@@H]1Cc2ccccc2N1C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCCCC2 ZINC000007737751 221009365 /nfs/dbraw/zinc/00/93/65/221009365.db2.gz JYNXDLYHCZIAAP-CQSZACIVSA-N 0 0 378.432 1.586 50 30 GDEARN COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccc(C#N)cc3)C2=O)cc1 ZINC000007498171 221000124 /nfs/dbraw/zinc/00/01/24/221000124.db2.gz FSJZECQGKVJFNY-UHFFFAOYSA-N 0 0 378.344 1.501 50 30 GDEARN CCOC(=O)c1c(C)oc2ncn(CC(=O)NC3(C#N)CCCCC3)c(=O)c21 ZINC000007553830 221000795 /nfs/dbraw/zinc/00/07/95/221000795.db2.gz LRIQOOWKYJZLDO-UHFFFAOYSA-N 0 0 386.408 1.817 50 30 GDEARN COc1ccc(-n2c(C)c(C)c(C#N)c2NC(=O)CN(C)CC(=O)N(C)C)cc1 ZINC000012537105 221203728 /nfs/dbraw/zinc/20/37/28/221203728.db2.gz YRNHSNWYUKMWNZ-UHFFFAOYSA-N 0 0 397.479 1.933 50 30 GDEARN CN(C)S(=O)(=O)c1ccc(OCCSc2ncc(C#N)c(N)n2)cc1 ZINC000012640402 221216840 /nfs/dbraw/zinc/21/68/40/221216840.db2.gz GQCPCIDWJKXGND-UHFFFAOYSA-N 0 0 379.467 1.352 50 30 GDEARN C[C@H](C(=O)Nc1cccc(C#N)c1)N1CCN(c2ncnc3c2cnn3C)CC1 ZINC000012933727 221247852 /nfs/dbraw/zinc/24/78/52/221247852.db2.gz NEGLKUKJRPCMIA-CQSZACIVSA-N 0 0 390.451 1.384 50 30 GDEARN N#Cc1ccsc1NC(=O)CN1CCN(CC(=O)N2CCCCCC2)CC1 ZINC000022787768 221569969 /nfs/dbraw/zinc/56/99/69/221569969.db2.gz XWFBEWVYTFZMQX-UHFFFAOYSA-N 0 0 389.525 1.578 50 30 GDEARN COCCNC(=O)[C@@H]1CC[C@H](C)N(S(=O)(=O)c2cc(Cl)ccc2C#N)C1 ZINC000048285778 221985511 /nfs/dbraw/zinc/98/55/11/221985511.db2.gz BDRGSOPDMNRYBU-GXTWGEPZSA-N 0 0 399.900 1.763 50 30 GDEARN Cn1nc([C@@H]2CCCN(C(=O)c3ccc(C#N)nc3)C2)n(-c2ccccc2)c1=O ZINC000067803876 222159540 /nfs/dbraw/zinc/15/95/40/222159540.db2.gz AJUCFOBDOODZCS-MRXNPFEDSA-N 0 0 388.431 1.857 50 30 GDEARN N#Cc1cccc(CN2CCN(Cc3ccccn3)[C@@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000072469887 222263483 /nfs/dbraw/zinc/26/34/83/222263483.db2.gz PYIOLROAUPLWJD-VQTJNVASSA-N 0 0 382.489 1.437 50 30 GDEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@@]1(O)CCOc2ccccc21 ZINC000077100017 222272266 /nfs/dbraw/zinc/27/22/66/222272266.db2.gz YSBRZXFVNOKGSX-IBGZPJMESA-N 0 0 385.807 1.937 50 30 GDEARN C#CCNS(=O)(=O)c1ccc(C(=O)OCc2ccoc2C(=O)OC)cc1 ZINC000032868716 518290154 /nfs/dbraw/zinc/29/01/54/518290154.db2.gz WZNWBRXPPRSNMD-UHFFFAOYSA-N 0 0 377.374 1.335 50 30 GDEARN C=CCC(O)(CC=C)CNC(=O)[C@@H]1CCC(=O)N(CCCN2CCCC2=O)C1 ZINC000012024052 518688413 /nfs/dbraw/zinc/68/84/13/518688413.db2.gz ANJNBXONDOSTOW-QGZVFWFLSA-N 0 0 391.512 1.237 50 30 GDEARN C=CCN(Cc1nc(-c2ccccc2)no1)C(=O)COc1ccc2nncn2n1 ZINC000055073302 518799319 /nfs/dbraw/zinc/79/93/19/518799319.db2.gz KBNYHFSTBHDFIC-UHFFFAOYSA-N 0 0 391.391 1.768 50 30 GDEARN C=CCN1C2=C(C(=O)N(CC(=O)N3CCCC3)C2)[C@H](c2ccc(C)cc2)NC1=O ZINC000035969748 518854353 /nfs/dbraw/zinc/85/43/53/518854353.db2.gz FBLAZLDCVOHOTD-FQEVSTJZSA-N 0 0 394.475 1.966 50 30 GDEARN C=CCNC(=O)Cn1cc(OC)c(=O)cc1CN1CCN(c2ccccc2)CC1 ZINC000022698694 518902789 /nfs/dbraw/zinc/90/27/89/518902789.db2.gz HLQLNVNSXAQORJ-UHFFFAOYSA-N 0 0 396.491 1.481 50 30 GDEARN C=CCOC(=O)[C@@H]1[C@@H](c2ccc(OC)c(OC)c2)c2c([nH][nH]c2=O)C[C@@]1(C)O ZINC000101329450 518976229 /nfs/dbraw/zinc/97/62/29/518976229.db2.gz NELMRGRKUOASIK-RIFZZMRRSA-N 0 0 388.420 1.917 50 30 GDEARN C=CCn1c(=N)c(C(=O)NCc2ccco2)cc2c1nc1ccccn1c2=O ZINC000100627465 519152272 /nfs/dbraw/zinc/15/22/72/519152272.db2.gz VEJXBZWZSFHFHC-UHFFFAOYSA-N 0 0 375.388 1.838 50 30 GDEARN C=CCn1c(=O)c2ccc(Cl)cc2nc1SCCN1C(=O)CNC1=O ZINC000028007238 519161286 /nfs/dbraw/zinc/16/12/86/519161286.db2.gz GSCYJOCASIJKKO-UHFFFAOYSA-N 0 0 378.841 1.880 50 30 GDEARN CC1(C)CC(=O)C(=C(CCCN2C(=O)c3ccccc3C2=O)NCCO)C(=O)C1 ZINC000100157737 520253429 /nfs/dbraw/zinc/25/34/29/520253429.db2.gz GENOPFPCEWFGNF-UHFFFAOYSA-N 0 0 398.459 1.857 50 30 GDEARN COc1cc(/C=C\C(=O)OCC(=O)N2C[C@@H](C)O[C@@H](C)C2)ccc1OCC#N ZINC000033620439 521978362 /nfs/dbraw/zinc/97/83/62/521978362.db2.gz FTVLHHPAUGCQRD-LAMLHYTJSA-N 0 0 388.420 1.790 50 30 GDEARN COCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F ZINC000017027833 522714701 /nfs/dbraw/zinc/71/47/01/522714701.db2.gz DLQZUIAQMOTMIL-PDXPXHEVSA-N 0 0 376.406 1.213 50 30 GDEARN CN1C(=NC(=O)Cc2c(F)cccc2Cl)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000011999354 523670823 /nfs/dbraw/zinc/67/08/23/523670823.db2.gz IZDADYFMWDYYRX-FPYSRQLISA-N 0 0 376.862 1.748 50 30 GDEARN COc1ccc(N2/C(=N/C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000009187554 524381330 /nfs/dbraw/zinc/38/13/30/524381330.db2.gz RVDJCHFKEMZEAQ-NMWGMQSGSA-N 0 0 396.490 1.715 50 30 GDEARN Cc1ccc([C@H]2CCCN2C(=O)C(=O)Nc2ncn(CC(=O)N(C)C)n2)cc1C ZINC000095461335 525998102 /nfs/dbraw/zinc/99/81/02/525998102.db2.gz KHQJCDCSLYOSIK-MRXNPFEDSA-N 0 0 398.467 1.935 50 30 GDEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1)c1ccccc1 ZINC000004041544 526267704 /nfs/dbraw/zinc/26/77/04/526267704.db2.gz CMAAHZZCXLPNLF-IBGZPJMESA-N 0 0 393.443 1.992 50 30 GDEARN N#C[C@H]1CCCN(C(=O)c2cccc(S(=O)(=O)NC3CCOCC3)c2)C1 ZINC000097475077 526513487 /nfs/dbraw/zinc/51/34/87/526513487.db2.gz XHFDBIAPHHLSTH-CQSZACIVSA-N 0 0 377.466 1.520 50 30 GDEARN CC(=O)c1ccc(S(=O)(=O)NCC2CCN(c3nccnc3C#N)CC2)cc1 ZINC000206605380 527333164 /nfs/dbraw/zinc/33/31/64/527333164.db2.gz BRHUTUZXZGLSQH-UHFFFAOYSA-N 0 0 399.476 1.746 50 30 GDEARN C=C(C)CN(CC)C(=O)C[C@@H]1C(=O)NCCN1Cc1ccc(OC)cc1F ZINC000015078167 570246473 /nfs/dbraw/zinc/24/64/73/570246473.db2.gz PXSZEUXUBRSXPB-GOSISDBHSA-N 0 0 377.460 1.949 50 30 GDEARN N#CC1CCN(C(=O)c2cccc(S(=O)(=O)NC[C@H]3CCOC3)c2)CC1 ZINC000215222552 570286325 /nfs/dbraw/zinc/28/63/25/570286325.db2.gz CJJOJHIKGORAAO-OAHLLOKOSA-N 0 0 377.466 1.377 50 30 GDEARN C=CCNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000006859789 570291791 /nfs/dbraw/zinc/29/17/91/570291791.db2.gz MQHUQQFNTFGCTK-UHFFFAOYSA-N 0 0 399.900 1.255 50 30 GDEARN N#Cc1ccc(CN2CCN(C(=O)CNC(=O)Cc3ccccc3)CC2)cc1 ZINC000023702400 570330212 /nfs/dbraw/zinc/33/02/12/570330212.db2.gz UTXRLHIFTKUUNA-UHFFFAOYSA-N 0 0 376.460 1.561 50 30 GDEARN C=CCn1c(C)nnc1SCC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O ZINC000004936469 570373776 /nfs/dbraw/zinc/37/37/76/570373776.db2.gz LHORLOARKNATTQ-UHFFFAOYSA-N 0 0 392.485 1.397 50 30 GDEARN CCCn1c([N-][NH+]=Cc2ccc(N(C)C)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004816202 570408323 /nfs/dbraw/zinc/40/83/23/570408323.db2.gz IBZWIQMBAZSACN-UDWIEESQSA-N 0 0 383.456 1.356 50 30 GDEARN COc1ccc(N2C(=O)C(=O)N(CC(=O)Nc3ccccc3C#N)C2=O)cc1 ZINC000005089455 570414809 /nfs/dbraw/zinc/41/48/09/570414809.db2.gz KLLSLWMAAJVWFO-UHFFFAOYSA-N 0 0 378.344 1.501 50 30 GDEARN C=CCNC(=O)[C@@H]1Cc2ccccc2N2CCN(CC(=O)N3CCCC3)C[C@@H]12 ZINC000169680230 570600355 /nfs/dbraw/zinc/60/03/55/570600355.db2.gz NUQLVBNJCJFVDW-QUCCMNQESA-N 0 0 382.508 1.274 50 30 GDEARN N#CCCN1CC[NH+](C[C@H](CC(=O)Nc2ccc3cc[nH]c3c2)C(=O)[O-])CC1 ZINC000072406308 570780506 /nfs/dbraw/zinc/78/05/06/570780506.db2.gz OSVSWSTUDCELDU-INIZCTEOSA-N 0 0 383.452 1.729 50 30 GDEARN CCCCn1c2nc(CO)n(CCC)c2c(=O)n(Cc2ccc(C#N)cc2)c1=O ZINC000005696295 570813605 /nfs/dbraw/zinc/81/36/05/570813605.db2.gz RTIXIMLCXOPVNE-UHFFFAOYSA-N 0 0 395.463 1.982 50 30 GDEARN CNS(=O)(=O)c1cccc(C(=O)O[C@H](C)C(=O)Nc2ccc(C#N)cc2)c1 ZINC000006028606 570815403 /nfs/dbraw/zinc/81/54/03/570815403.db2.gz YWBASUBIYGYGTP-GFCCVEGCSA-N 0 0 387.417 1.650 50 30 GDEARN C#CCn1c2c(cccc2F)s/c1=N/C(=O)C1CCN(S(C)(=O)=O)CC1 ZINC000101132808 570815839 /nfs/dbraw/zinc/81/58/39/570815839.db2.gz GHKFZQLFLRDRCK-HTXNQAPBSA-N 0 0 395.481 1.574 50 30 GDEARN COc1ccc(CCN2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101273684 570818172 /nfs/dbraw/zinc/81/81/72/570818172.db2.gz GTDVXRRNQPKAPA-MKRGEVTBSA-N 0 0 396.534 1.991 50 30 GDEARN Cn1cc(C#N)cc1C(=O)N1CCC2(CCC(=O)N(C[C@@H]3CCCO3)C2)CC1 ZINC000092106883 230974670 /nfs/dbraw/zinc/97/46/70/230974670.db2.gz UCKIFZSGYWLILZ-KRWDZBQOSA-N 0 0 384.480 1.921 50 30 GDEARN N#C[C@H]1CN(C(=O)CS(=O)(=O)C2CCCC2)C[C@@]12C(=O)Nc1ccccc12 ZINC000097021259 231002244 /nfs/dbraw/zinc/00/22/44/231002244.db2.gz YZJLUBCGVGGYFT-ORAYPTAESA-N 0 0 387.461 1.216 50 30 GDEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1)[C@@H]1CCCO1 ZINC000006659701 530542359 /nfs/dbraw/zinc/54/23/59/530542359.db2.gz NYLBJKIZSNFKBX-MIXPVSJYSA-N 0 0 384.454 1.606 50 30 GDEARN COc1ccccc1CN1/C(=N\C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000102712188 530829575 /nfs/dbraw/zinc/82/95/75/530829575.db2.gz FBPONFRTEJXFRP-MAYDYTAKSA-N 0 0 382.507 1.948 50 30 GDEARN N#Cc1cccc(S(=O)(=O)N[C@@H]2CCOC[C@H]2OCc2cscn2)c1 ZINC000218134910 531027214 /nfs/dbraw/zinc/02/72/14/531027214.db2.gz ISGPVYCUDMAJRU-HZPDHXFCSA-N 0 0 379.463 1.667 50 30 GDEARN CN1CCN(C(=O)C(=NNc2ccc(Br)cc2)C(N)=S)CC1 ZINC000254451132 531092308 /nfs/dbraw/zinc/09/23/08/531092308.db2.gz ITDYQYKFQAWENQ-UHFFFAOYSA-N 0 0 384.303 1.277 50 30 GDEARN C=CCNC(=O)NC(=O)COC(=O)c1nccnc1-c1nc2ccccc2s1 ZINC000012869377 212098919 /nfs/dbraw/zinc/09/89/19/212098919.db2.gz NDRJIWBXOWNRPB-UHFFFAOYSA-N 0 0 397.416 1.922 50 30 GDEARN C#CCNC(=O)Cn1cnc2c(cnn2-c2cccc(C(F)(F)F)c2)c1=O ZINC000012742564 212097848 /nfs/dbraw/zinc/09/78/48/212097848.db2.gz WNBGSCNAJKYSPS-UHFFFAOYSA-N 0 0 375.310 1.350 50 30 GDEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000004278887 212078072 /nfs/dbraw/zinc/07/80/72/212078072.db2.gz HQNQLUHAOGXVPG-CYBMUJFWSA-N 0 0 384.348 1.532 50 30 GDEARN COCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1 ZINC000005204789 220844860 /nfs/dbraw/zinc/84/48/60/220844860.db2.gz MBUQMGSBCZUCJQ-RGHHBTPQSA-N 0 0 388.898 1.583 50 30 GDEARN COc1ccccc1CN1/C(=N/C(=O)C(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21 ZINC000005245998 220849901 /nfs/dbraw/zinc/84/99/01/220849901.db2.gz FBPONFRTEJXFRP-MDXPNVGLSA-N 0 0 382.507 1.948 50 30 GDEARN O=S1(=O)C[C@H]2NC(=S)N(N=Cc3ccc(-c4ccc(F)cc4)o3)[C@@H]2C1 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30 GDEARN C[C@]1(c2ccc([N+](=O)[O-])cc2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O ZINC000004954710 570646896 /nfs/dbraw/zinc/64/68/96/570646896.db2.gz WKOYAJJIHANLEH-GOSISDBHSA-N 0 0 399.407 1.704 50 30 GDEARN CCN(Cc1ccc(Cl)s1)C(=O)Cn1c(=O)c(C#N)c2n(c1=O)CCC2 ZINC000007018733 570742740 /nfs/dbraw/zinc/74/27/40/570742740.db2.gz RLRYOPZUMMBHMR-UHFFFAOYSA-N 0 0 392.868 1.591 50 30 GDEARN CCn1c2ccc(NC(=O)CSc3ncc(C#N)c(N)n3)cc2n(CC)c1=O ZINC000004414008 570749339 /nfs/dbraw/zinc/74/93/39/570749339.db2.gz PQMMDTTUBBDFNL-UHFFFAOYSA-N 0 0 397.464 1.817 50 30 GDEARN C=CCn1c2ccc(C(=O)OC)cc2s/c1=N\C(=O)CN1C(=O)CCC1=O ZINC000100874234 570778708 /nfs/dbraw/zinc/77/87/08/570778708.db2.gz IVHCFBJKAVGUCX-HNENSFHCSA-N 0 0 387.417 1.252 50 30 GDEARN C[C@H](O)Cn1c(N=NCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000585158435 570989846 /nfs/dbraw/zinc/98/98/46/570989846.db2.gz KETGQBZMAVWFOP-LLADZKGESA-N 0 0 376.804 1.316 50 30 GDEARN CC(C)(C)NC(=O)N1CCC(CNC(=O)C(=O)Nc2ccccc2C#N)CC1 ZINC000043941534 571048344 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COc1ccc(/C=C\C(=O)O[C@@H](C)C#N)cc1S(=O)(=O)N1CCOCC1 ZINC000033578983 523433132 /nfs/dbraw/zinc/43/31/32/523433132.db2.gz OSMKLSNECNVFNJ-AGLBCWCQSA-N 0 0 380.422 1.185 50 30 GDEARN COCCN1CC(=O)C(c2nc(-c3ccc(OC)c(OC)c3)cs2)=C1N ZINC000009577439 523810469 /nfs/dbraw/zinc/81/04/69/523810469.db2.gz FFGONYVDWUNJEU-UHFFFAOYSA-N 0 0 375.450 1.986 50 30 GDEARN CN(C(=O)COC(=O)Cc1n[nH]c(=O)c2ccccc12)C1(C#N)CCCCC1 ZINC000005755094 523830574 /nfs/dbraw/zinc/83/05/74/523830574.db2.gz BZDKUVNAYLAQPW-UHFFFAOYSA-N 0 0 382.420 1.694 50 30 GDEARN C[C@](C#N)(NC(=O)COC(=O)[C@]12CCC(=O)N1c1ccccc1S2)C1CC1 ZINC000007813706 525135808 /nfs/dbraw/zinc/13/58/08/525135808.db2.gz VFPPGXWRDARHSR-RTBURBONSA-N 0 0 385.445 1.967 50 30 GDEARN Cc1cc(OCC(=O)Nc2cccc(S(=O)(=O)N=C3CCCN3)c2)no1 ZINC000036386035 525365558 /nfs/dbraw/zinc/36/55/58/525365558.db2.gz BJGIOMCJUANVEE-UHFFFAOYSA-N 0 0 378.410 1.471 50 30 GDEARN Cc1[nH]c(=O)[nH]c(=O)c1C=NNC(=S)NCc1ccc(OC(C)C)cc1 ZINC000000813296 525401573 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Cc1ccc(S(=O)(=O)N=C2NCN(c3ccc([N+](=O)[O-])cc3)CN2)cc1 ZINC000004358324 570370391 /nfs/dbraw/zinc/37/03/91/570370391.db2.gz HNCFMRSWCGWUAD-UHFFFAOYSA-N 0 0 375.410 1.562 50 30 GDEARN COc1cccc(CN=Nc2nnc(N=NCc3cccc(OC)c3)n2N)c1 ZINC000004690373 570393567 /nfs/dbraw/zinc/39/35/67/570393567.db2.gz ULTDYHIOEJVELP-HGEIODPWSA-N 0 0 380.412 1.901 50 30 GDEARN CCN(CC)c1ccc(C=[NH+][N-]c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1 ZINC000029650812 570477166 /nfs/dbraw/zinc/47/71/66/570477166.db2.gz JXHDKKINCOBOBJ-NDENLUEZSA-N 0 0 383.456 1.263 50 30 GDEARN N#Cc1ccc(CN2CCN(C(=O)C3CCN(C(=O)C4CC4)CC3)CC2=O)cc1 ZINC000072297328 570504093 /nfs/dbraw/zinc/50/40/93/570504093.db2.gz IHSKMXFGUBSILC-UHFFFAOYSA-N 0 0 394.475 1.378 50 30 GDEARN C=CCN1C(=O)NC(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)C1=O ZINC000229906064 570717159 /nfs/dbraw/zinc/71/71/59/570717159.db2.gz ICKIRYXONBBEBK-KXBFYZLASA-N 0 0 384.392 1.761 50 30 GDEARN C[C@]12C[C@H](O)[C@@]3(F)[C@H](CCC4=CC(=O)C=C[C@]43C)[C@H]1CC[C@]2(O)C(=O)CO ZINC000253537611 570734292 /nfs/dbraw/zinc/73/42/92/570734292.db2.gz WAIJIHDWAKJCBX-BMXPDEKXSA-N 0 0 378.440 1.650 50 30 GDEARN C[C@]12C[C@H](O)[C@@H]3[C@H](CCC4=CC(=O)CC[C@@]43C)[C@H]1CC[C@]2(O)C(=O)C(O)O ZINC000257355356 570785402 /nfs/dbraw/zinc/78/54/02/570785402.db2.gz AIPUDODNHSFRNT-RFXXLTOMSA-N 0 0 378.465 1.100 50 30 GDEARN O=C(N=C1C=CC(C(=O)NCc2ccccn2)C=C1)N[C@@H]1CCS(=O)(=O)C1 ZINC000334158131 570875905 /nfs/dbraw/zinc/87/59/05/570875905.db2.gz RWODLHZJRUJWOV-MRXNPFEDSA-N 0 0 388.449 1.405 50 30 GDEARN C=CCO[C@@H](C)C(=O)N(CC)CC(=O)Nc1ccc(N2CCOCC2)cc1 ZINC000058291640 570984766 /nfs/dbraw/zinc/98/47/66/570984766.db2.gz JEUSEWAYIPQLLH-INIZCTEOSA-N 0 0 375.469 1.901 50 30 GDEARN O=C(C1=C2c3ccccc3CC3(CCCCC3)N2C(=O)C1=O)N1CCOCC1 ZINC000002192438 570994279 /nfs/dbraw/zinc/99/42/79/570994279.db2.gz VDIJAXKREDWKLG-UHFFFAOYSA-N 0 0 380.444 1.927 50 30 biogenic GDEARN CCCn1c(N=NC(C)c2ccc(OC)cc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000004816163 571094214 /nfs/dbraw/zinc/09/42/14/571094214.db2.gz HFEHQSQWVYVGCM-MTJSOVHGSA-N 0 0 384.440 1.688 50 30 GDEARN N#CC1(NC(=O)c2cccc(S(=O)(=O)N3CCC[C@H](O)C3)c2)CCCC1 ZINC000408525387 231049697 /nfs/dbraw/zinc/04/96/97/231049697.db2.gz ZVSLJTGYVAFMAO-HNNXBMFYSA-N 0 0 377.466 1.398 50 30 GDEARN COCCn1cnnc1CCNC(=O)c1ccc(-c2ncccc2C#N)cc1 ZINC000426538691 231238243 /nfs/dbraw/zinc/23/82/43/231238243.db2.gz XUQXCYLFBLTYNA-UHFFFAOYSA-N 0 0 376.420 1.831 50 30 GDEARN CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2 ZINC000005325362 530538901 /nfs/dbraw/zinc/53/89/01/530538901.db2.gz FBFFJGYAKZXUJR-AJZGCWJTSA-N 0 0 382.463 1.817 50 30 GDEARN COc1ccc(CN2/C(=N/C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005396873 530539059 /nfs/dbraw/zinc/53/90/59/530539059.db2.gz CFCIIGYKZQYWSM-QDASYUEBSA-N 0 0 382.507 1.948 50 30 GDEARN COc1ccc(CN2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005396879 530539606 /nfs/dbraw/zinc/53/96/06/530539606.db2.gz CFCIIGYKZQYWSM-PLDZJGDPSA-N 0 0 382.507 1.948 50 30 GDEARN COc1ccc(N2C(=NC(=O)CC#N)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl ZINC000006659620 530542102 /nfs/dbraw/zinc/54/21/02/530542102.db2.gz VVLJORRVVDMJAF-IZBJLKLASA-N 0 0 399.881 1.864 50 30 GDEARN CSc1nnc(SCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)s1 ZINC000032816682 530609805 /nfs/dbraw/zinc/60/98/05/530609805.db2.gz KRERMDPXPGSIFA-UHFFFAOYSA-N 0 0 396.523 1.869 50 30 GDEARN C=CCN1C(=NC(=O)Cc2ccc(OC)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000101225085 530823782 /nfs/dbraw/zinc/82/37/82/530823782.db2.gz URFWTVUIJXKYFH-WPIBOPBSSA-N 0 0 380.491 1.521 50 30 GDEARN N#Cc1ccccc1OCCN1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000154107522 212161163 /nfs/dbraw/zinc/16/11/63/212161163.db2.gz IJWDADVRUNAJRV-UHFFFAOYSA-N 0 0 395.488 1.824 50 30 GDEARN COc1cc(C#N)ccc1OCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000005629842 220888994 /nfs/dbraw/zinc/88/89/94/220888994.db2.gz YXNXGAHEJKYFHA-UHFFFAOYSA-N 0 0 389.433 1.835 50 30 GDEARN O=C1Nc2c(cc(F)cc2Br)C1=NN[C@H]1CCS(=O)(=O)C1 ZINC000007783347 221011133 /nfs/dbraw/zinc/01/11/33/221011133.db2.gz XGSOJGOPJQOPMK-ZETCQYMHSA-N 0 0 376.207 1.671 50 30 GDEARN O=C1Nc2ccc([N+](=O)[O-])cc2/C1=N\N=C1\C(=O)Nc2ccc([N+](=O)[O-])cc21 ZINC000008442607 221042614 /nfs/dbraw/zinc/04/26/14/221042614.db2.gz YULSYSWPUYVLNC-UHFFFAOYSA-N 0 0 380.276 1.601 50 30 GDEARN Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)NN1C(=O)NC2(CCC(C)CC2)C1=O ZINC000012810611 221234587 /nfs/dbraw/zinc/23/45/87/221234587.db2.gz GIJTVVJXQKJTDC-UHFFFAOYSA-N 0 0 399.451 1.328 50 30 GDEARN COc1cc(C#N)ccc1OCC(=O)N1CCc2cc(S(N)(=O)=O)ccc21 ZINC000016817779 221372256 /nfs/dbraw/zinc/37/22/56/221372256.db2.gz AEJQJDKSJICYPK-UHFFFAOYSA-N 0 0 387.417 1.182 50 30 GDEARN N#CCOC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1N1CCOCC1 ZINC000006534867 136195075 /nfs/dbraw/zinc/19/50/75/136195075.db2.gz FRKNLGGMYZUWDA-UHFFFAOYSA-N 0 0 393.465 1.378 50 30 GDEARN N#Cc1ccccc1CN1CCC([C@@]2(c3ccccn3)NC(=O)NC2=O)CC1 ZINC000067895060 222165477 /nfs/dbraw/zinc/16/54/77/222165477.db2.gz YGEWSJRFIPNSBP-NRFANRHFSA-N 0 0 375.432 1.900 50 30 GDEARN Cc1c(C#N)c(=O)[n-]cc1C(=O)N1CC[NH+]([C@H]2CCc3ccccc3C2)CC1 ZINC000072141733 222210359 /nfs/dbraw/zinc/21/03/59/222210359.db2.gz GHLQFMCNBBZIOX-SFHVURJKSA-N 0 0 376.460 1.870 50 30 GDEARN N#Cc1ccc(C(=O)N2CCC3(CC2)c2nc[nH]c2CCN3C(=O)C2CC2)cn1 ZINC000095519975 222345555 /nfs/dbraw/zinc/34/55/55/222345555.db2.gz AFVOUPVXBTYILN-UHFFFAOYSA-N 0 0 390.447 1.603 50 30 GDEARN Cc1nc2c(C#N)cnn2c(C)c1CCC(=O)N(C)[C@@H](C)CS(C)(=O)=O ZINC000078994101 222300616 /nfs/dbraw/zinc/30/06/16/222300616.db2.gz OGRHJBUAUVAYIJ-NSHDSACASA-N 0 0 377.470 1.042 50 30 GDEARN C=CCn1c2cc(OC)c(OC)cc2c([O-])c(C(=O)NCCC[NH+](C)C)c1=O ZINC000170624619 222559215 /nfs/dbraw/zinc/55/92/15/222559215.db2.gz IPRDXGJUVXSPDZ-UHFFFAOYSA-N 0 0 389.452 1.592 50 30 GDEARN C#Cc1cccc(NC(=O)CN(C)C(=O)Cn2c3ccccc3n(C)c2=O)c1 ZINC000058226635 518362178 /nfs/dbraw/zinc/36/21/78/518362178.db2.gz YFDNTZPANPRUTL-UHFFFAOYSA-N 0 0 376.416 1.418 50 30 GDEARN C/C(=N\NS(=O)(=O)c1ccc(C)cc1C)c1ccccc1OCC(N)=O ZINC000017076789 518463351 /nfs/dbraw/zinc/46/33/51/518463351.db2.gz MSBGILKUGMNRFW-XSFVSMFZSA-N 0 0 375.450 1.870 50 30 GDEARN C=CCN1C(=NC(=O)Cc2ccc(OC)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000011999274 518822673 /nfs/dbraw/zinc/82/26/73/518822673.db2.gz URFWTVUIJXKYFH-PLDZJGDPSA-N 0 0 380.491 1.521 50 30 GDEARN C=CCNC(=O)C(=O)NC[C@H](c1ccco1)N1CCN(c2ccccc2)CC1 ZINC000056945142 518881449 /nfs/dbraw/zinc/88/14/49/518881449.db2.gz ZPPOBPABXPSSRL-GOSISDBHSA-N 0 0 382.464 1.561 50 30 GDEARN C=CCOC(=O)C1=C(C)Nc2[nH]c(=O)[nH]c(=O)c2[C@H]1c1cccc(OC)c1OC ZINC000057531416 518972800 /nfs/dbraw/zinc/97/28/00/518972800.db2.gz MJQOGDIFBFERHM-AWEZNQCLSA-N 0 0 399.403 1.641 50 30 GDEARN C=CCSc1nnc(CNC(=O)c2ccc(S(=O)(=O)N(C)C)cc2)o1 ZINC000005107689 519084809 /nfs/dbraw/zinc/08/48/09/519084809.db2.gz QEVZKHWVRGMBEX-UHFFFAOYSA-N 0 0 382.467 1.528 50 30 GDEARN C=CCn1c(SCC(=O)NC(=O)c2cccn2C)nc2ccccc2c1=O ZINC000003322772 519205124 /nfs/dbraw/zinc/20/51/24/519205124.db2.gz XWJMEPFRJRYZCC-UHFFFAOYSA-N 0 0 382.445 1.970 50 30 GDEARN COc1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1OC ZINC000009187870 524381215 /nfs/dbraw/zinc/38/12/15/524381215.db2.gz RVDJCHFKEMZEAQ-ZQFZRKHZSA-N 0 0 396.490 1.715 50 30 GDEARN Cc1cc(C)cc(N(CCC#N)C(=O)CN2CCC(NS(C)(=O)=O)CC2)c1 ZINC000012763384 524406739 /nfs/dbraw/zinc/40/67/39/524406739.db2.gz DZAKZKNMIQOTTC-UHFFFAOYSA-N 0 0 392.525 1.564 50 30 GDEARN C[C@@H](OC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)C(=O)NC1(C#N)CCCCC1 ZINC000004278308 525889759 /nfs/dbraw/zinc/88/97/59/525889759.db2.gz XSNYPTZYPZHCTP-CYBMUJFWSA-N 0 0 398.419 1.376 50 30 GDEARN O=S(=O)(c1ccc(F)cc1)N1CCN(C(=S)NC[C@@H]2CCCO2)CC1 ZINC000006334854 527274657 /nfs/dbraw/zinc/27/46/57/527274657.db2.gz JTNBPEWEDPZTAX-AWEZNQCLSA-N 0 0 387.502 1.597 50 30 GDEARN Cc1oc2nc[nH]c(=O)c2c1C(=O)N1CCN(Cc2ccc(C#N)cc2)CC1 ZINC000048237307 570222519 /nfs/dbraw/zinc/22/25/19/570222519.db2.gz VYKKAKPBGLIYEO-UHFFFAOYSA-N 0 0 377.404 1.654 50 30 GDEARN C[C@H](NC(=O)c1ccoc1)C(=O)N1CCN(c2oc(C3CC3)nc2C#N)CC1 ZINC000048287633 570227560 /nfs/dbraw/zinc/22/75/60/570227560.db2.gz GQCZGSDXSAFHGM-LBPRGKRZSA-N 0 0 383.408 1.484 50 30 GDEARN COc1ccc(OC)c([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCN2CCOCC2)c1 ZINC000001145120 570248421 /nfs/dbraw/zinc/24/84/21/570248421.db2.gz YZPNBPYJRSGHNV-GOSISDBHSA-N 0 0 390.436 1.320 50 30 GDEARN C=CCN(C(=O)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1)c1ccccc1 ZINC000023028623 570297660 /nfs/dbraw/zinc/29/76/60/570297660.db2.gz KOVPAHPDXSKJCE-UHFFFAOYSA-N 0 0 399.472 1.640 50 30 GDEARN COC(=O)C(C(=O)CSc1ncnc2c1cnn2C)=C1Nc2ccccc2N1 ZINC000011679173 570322372 /nfs/dbraw/zinc/32/23/72/570322372.db2.gz MOMTZTWCCWIANZ-UHFFFAOYSA-N 0 0 396.432 1.947 50 30 GDEARN CC(=O)C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000004755731 570403322 /nfs/dbraw/zinc/40/33/22/570403322.db2.gz OVCSPJPFHXZMFL-KRWDZBQOSA-N 0 0 389.408 1.602 50 30 GDEARN CC(O)=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccc(F)cc1 ZINC000005062179 570427514 /nfs/dbraw/zinc/42/75/14/570427514.db2.gz BLHJXZUEGUTMTK-INIZCTEOSA-N 0 0 390.392 1.962 50 30 GDEARN CCOC(=O)[C@@]1(C#N)[C@H]2C=CC(C(C)=O)=CN2[C@H](C(N)=O)[C@H]1c1ccsc1 ZINC000245312616 570435313 /nfs/dbraw/zinc/43/53/13/570435313.db2.gz WJXIZLBMJFLASA-JEWRLFTDSA-N 0 0 385.445 1.486 50 30 GDEARN N#Cc1cccc(NC(=O)COC(=O)Cn2nc(-c3ccccc3)oc2=O)c1 ZINC000006507736 570460998 /nfs/dbraw/zinc/46/09/98/570460998.db2.gz SSGNYJDQSVZGMJ-UHFFFAOYSA-N 0 0 378.344 1.557 50 30 GDEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@H]1COc2ccccc2O1 ZINC000006560925 570478212 /nfs/dbraw/zinc/47/82/12/570478212.db2.gz BOZIEBAHQTVJPA-MRXNPFEDSA-N 0 0 383.316 1.788 50 30 GDEARN C[C@H](OC(=O)[C@H](C)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O)C(=O)Nc1cccc(C#N)c1 ZINC000005233059 570523098 /nfs/dbraw/zinc/52/30/98/570523098.db2.gz TVZMRHYYTZJLRZ-MGBSGCIJSA-N 0 0 397.431 1.992 50 30 GDEARN CC(C)OC(=O)[C@H](CCCOS(C)(=O)=O)NC(=O)OCc1ccccc1 ZINC000040844982 570613923 /nfs/dbraw/zinc/61/39/23/570613923.db2.gz AJOMNCBHVGRUQY-HNNXBMFYSA-N 0 0 387.454 1.989 50 30 GDEARN C=C(C)CN1CC[NH+](C[C@@H](CC(=O)Nc2cccnc2OC)C(=O)[O-])CC1 ZINC000072405296 570776828 /nfs/dbraw/zinc/77/68/28/570776828.db2.gz QNZCHOHHVQMBEA-OAHLLOKOSA-N 0 0 376.457 1.313 50 30 GDEARN CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCCO2 ZINC000100937228 570781389 /nfs/dbraw/zinc/78/13/89/570781389.db2.gz CJTCZJXURBGSSS-ZSMPPZNNSA-N 0 0 396.490 1.859 50 30 GDEARN C#C[C@@H](CCC)NC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1 ZINC000170611598 570868386 /nfs/dbraw/zinc/86/83/86/570868386.db2.gz UHVKLWDWRSSNLU-HNNXBMFYSA-N 0 0 380.466 1.248 50 30 GDEARN N#CCc1ccc(OC[C@@H](O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1 ZINC000015240692 570886400 /nfs/dbraw/zinc/88/64/00/570886400.db2.gz ZWMNDIWDRSQZDV-ZDUSSCGKSA-N 0 0 381.344 1.697 50 30 GDEARN CNC(=O)c1[nH]cnc1N=C1SC(CC(=O)OC)C(=O)N1c1ccccc1 ZINC000001414120 570991518 /nfs/dbraw/zinc/99/15/18/570991518.db2.gz XLDHTVLBDVDQMC-ASYXDDPXSA-N 0 0 387.421 1.469 50 30 GDEARN COc1ccc(C(=O)ON2C(=O)CCC2=O)cc1I ZINC000001071400 212213423 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30 GDEARN C=CCNC(=O)C(=O)NCC[C@@H]1CCCCN1S(=O)(=O)c1cccs1 ZINC000004554223 530536812 /nfs/dbraw/zinc/53/68/12/530536812.db2.gz KKLFWCAZLFYBIC-ZDUSSCGKSA-N 0 0 385.511 1.100 50 30 GDEARN COCC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C(C)=O)cc1 ZINC000005203885 530538039 /nfs/dbraw/zinc/53/80/39/530538039.db2.gz XTKPFJXAXGTYIJ-XJFZTKQQSA-N 0 0 382.463 1.137 50 30 GDEARN CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC ZINC000005516625 530539460 /nfs/dbraw/zinc/53/94/60/530539460.db2.gz MUPRQOLPBRMFHY-SWHNUFMDSA-N 0 0 384.479 1.715 50 30 GDEARN CN(C)S(=O)(=O)c1ccc(SCC(=O)Nc2sccc2C#N)nc1 ZINC000007134043 530544244 /nfs/dbraw/zinc/54/42/44/530544244.db2.gz YAOKRNPOIJXNLI-UHFFFAOYSA-N 0 0 382.492 1.996 50 30 GDEARN COc1cccc(C=NNC(N)=S)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000252612273 531091209 /nfs/dbraw/zinc/09/12/09/531091209.db2.gz IRKGSDOAUIZSMK-UHFFFAOYSA-N 0 0 379.463 1.938 50 30 GDEARN C=CCNC(=S)NN=Cc1cc(I)c(O)c(OC)c1 ZINC000252618441 531091375 /nfs/dbraw/zinc/09/13/75/531091375.db2.gz 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C[C@H](OC(=O)[C@H](C)N1C(=O)[C@@H]2CCCC[C@@H]2C1=O)C(=O)Nc1ccc(C#N)cc1 ZINC000005233107 220845793 /nfs/dbraw/zinc/84/57/93/220845793.db2.gz PFRTZBYKBTZDAB-MGBSGCIJSA-N 0 0 397.431 1.992 50 30 GDEARN CCN(Cc1ccc2c(c1)OCO2)C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O ZINC000007534851 221000735 /nfs/dbraw/zinc/00/07/35/221000735.db2.gz LNTAPJGARLVDSR-UHFFFAOYSA-N 0 0 384.348 1.406 50 30 GDEARN CN(Cc1ccc2c(c1)OCCO2)C(=O)Cn1cc([N+](=O)[O-])cc(C#N)c1=O ZINC000007534909 221000748 /nfs/dbraw/zinc/00/07/48/221000748.db2.gz JDHGFILIHDXUQX-UHFFFAOYSA-N 0 0 384.348 1.058 50 30 GDEARN CCn1cc(C#N)c(=O)n(CC(=O)N[C@H](C)c2cccc3ccccc32)c1=O ZINC000008751112 221055497 /nfs/dbraw/zinc/05/54/97/221055497.db2.gz MAJWFNJMXIYLGX-CQSZACIVSA-N 0 0 376.416 1.932 50 30 GDEARN COC(=O)C1=Nc2nnnn2[C@@H](c2ccc(O)c(OC)c2)C1C(=O)c1ccco1 ZINC000010232492 221099353 /nfs/dbraw/zinc/09/93/53/221099353.db2.gz OASAYDDPAHHWFK-HNNXBMFYSA-N 0 0 397.347 1.305 50 30 GDEARN Cn1c(NCc2ccc(COCC(F)(F)F)cc2)c(C#N)c(=O)n(C)c1=O ZINC000012745493 221223479 /nfs/dbraw/zinc/22/34/79/221223479.db2.gz VYHMMXZATRXIMO-UHFFFAOYSA-N 0 0 382.342 1.647 50 30 GDEARN CN(Cc1cc(C#N)ccc1F)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000012688361 221218370 /nfs/dbraw/zinc/21/83/70/221218370.db2.gz DNGCIDNVQDCCCP-UHFFFAOYSA-N 0 0 379.395 1.814 50 30 GDEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1)[C@@H]1CCCO1 ZINC000018084858 221387268 /nfs/dbraw/zinc/38/72/68/221387268.db2.gz SWRRXOYPTYMFNT-OPXJXAOYSA-N 0 0 380.491 1.463 50 30 GDEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@H](c1cccs1)N1CCOCC1 ZINC000023106749 221581436 /nfs/dbraw/zinc/58/14/36/221581436.db2.gz OAYGVUBGWLJABR-MRXNPFEDSA-N 0 0 384.461 1.748 50 30 GDEARN CNc1nnc(SCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)s1 ZINC000031529856 221711247 /nfs/dbraw/zinc/71/12/47/221711247.db2.gz PFZWTPZNVVSNNP-UHFFFAOYSA-N 0 0 379.471 1.189 50 30 GDEARN COc1ccc2c(c1)[C@@]1(CCN(S(=O)(=O)c3ccc(C#N)cc3)C1)C(=O)N2 ZINC000065249020 222116324 /nfs/dbraw/zinc/11/63/24/222116324.db2.gz OGSGSGCEJDSZMR-IBGZPJMESA-N 0 0 383.429 1.851 50 30 biogenic GDEARN Cc1c(C#N)c2ccccc2n1CC(=O)N1CCOC[C@@H]1CC(=O)NCCF ZINC000072120991 222207434 /nfs/dbraw/zinc/20/74/34/222207434.db2.gz IMVWMZIEWURYLA-HNNXBMFYSA-N 0 0 386.427 1.525 50 30 GDEARN Cn1c(CN2CCCC2)nnc1C1CCN(C(=O)c2ccc(C#N)nc2)CC1 ZINC000096153804 222391904 /nfs/dbraw/zinc/39/19/04/222391904.db2.gz DMNGUROPXKQHPX-UHFFFAOYSA-N 0 0 379.468 1.697 50 30 GDEARN C#CCn1c2ccc(S(N)(=O)=O)cc2s/c1=N\C(=O)c1ccc(F)cc1 ZINC000100875532 518344404 /nfs/dbraw/zinc/34/44/04/518344404.db2.gz VWFMHFMFLGLXJN-JZJYNLBNSA-N 0 0 389.433 1.864 50 30 GDEARN C=C(C)Cn1c(-n2nc(C)c(C)c2C)nc2c1c(=O)n(CC(C)=O)c(=O)n2C ZINC000012518343 518636560 /nfs/dbraw/zinc/63/65/60/518636560.db2.gz YOFUPBLAMOEIBI-UHFFFAOYSA-N 0 0 384.440 1.173 50 30 GDEARN C=CCN1C(=O)C(=CNc2c(C)n(C)n(-c3ccccc3)c2=O)C(=O)NC1=S ZINC000100766733 518822708 /nfs/dbraw/zinc/82/27/08/518822708.db2.gz RBBMARKWAGEQLO-SDNWHVSQSA-N 0 0 397.460 1.210 50 30 GDEARN C=CCN1CCN(C(=O)CN2C(=O)C[C@@H](c3ccc(Cl)cc3)NC2=O)CC1 ZINC000034730277 518861350 /nfs/dbraw/zinc/86/13/50/518861350.db2.gz OQFKGCVGTQEZQD-INIZCTEOSA-N 0 0 390.871 1.653 50 30 GDEARN C=CCNC(=O)c1cc2c(nc3ccc(C)cn3c2=O)n(CCCOCC)c1=N ZINC000016742605 518933139 /nfs/dbraw/zinc/93/31/39/518933139.db2.gz JIZVYLKTWPZFFX-UHFFFAOYSA-N 0 0 395.463 1.779 50 30 GDEARN C=CCn1c(SCC(=O)N[C@@H]2CCS(=O)(=O)C2)nnc1-c1ccccc1 ZINC000003531333 519209417 /nfs/dbraw/zinc/20/94/17/519209417.db2.gz LUYWMZDERMIOJX-CQSZACIVSA-N 0 0 392.506 1.527 50 30 GDEARN CC(C)[C@@H]1CN(C(=O)c2ccc(C#CC(C)(C)O)o2)C[C@H]1NS(C)(=O)=O ZINC000095515281 519803912 /nfs/dbraw/zinc/80/39/12/519803912.db2.gz HGWITVMDSOKAFI-LSDHHAIUSA-N 0 0 382.482 1.048 50 30 GDEARN CN(CCC#N)C(=O)CN1CCN(C(=O)c2ccccc2C(F)(F)F)CC1 ZINC000026607506 522667722 /nfs/dbraw/zinc/66/77/22/522667722.db2.gz ZXUITHLJGYEHFT-UHFFFAOYSA-N 0 0 382.386 1.835 50 30 GDEARN COC(=O)C(C#N)=NNc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1 ZINC000012403986 522739612 /nfs/dbraw/zinc/73/96/12/522739612.db2.gz XMYIMAICIPEOHM-PGMHBOJBSA-N 0 0 384.417 1.902 50 30 GDEARN C[C@H]1CN(C(=O)Cn2cc(S(=O)(=O)CC#N)c3ccccc32)C[C@H](C)O1 ZINC000004272533 524488978 /nfs/dbraw/zinc/48/89/78/524488978.db2.gz NQZMXBIAYZRRID-KBPBESRZSA-N 0 0 375.450 1.574 50 30 GDEARN C[C@@H]1C[C@@H]1C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N=C2CCCN2)c1 ZINC000005701789 525308072 /nfs/dbraw/zinc/30/80/72/525308072.db2.gz SNIUQSNABUWGFY-RISCZKNCSA-N 0 0 379.438 1.295 50 30 GDEARN Cc1ccc(S(=O)(=O)N/N=C/c2cc3cc4c(cc3[nH]c2=O)OCO4)cc1 ZINC000009331954 525513086 /nfs/dbraw/zinc/51/30/86/525513086.db2.gz FQMXGQYKTHNKSM-DJKKODMXSA-N 0 0 385.401 1.878 50 30 GDEARN O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccn1)c1ccccc1 ZINC000102716179 526952960 /nfs/dbraw/zinc/95/29/60/526952960.db2.gz KEJWKAXRDQLTJD-WOOAAIBNSA-N 0 0 393.443 1.836 50 30 GDEARN C#CCNS(=O)(=O)c1cccc(C(=O)O[C@@H](C)C(=O)NC2CCCCC2)c1 ZINC000016558215 527059681 /nfs/dbraw/zinc/05/96/81/527059681.db2.gz WNDWHHLMXXEGBG-AWEZNQCLSA-N 0 0 392.477 1.592 50 30 GDEARN C=CCNC(=O)[C@@H](C)OC(=O)c1ccccc1SCC(=O)NCCOC ZINC000021603633 570285954 /nfs/dbraw/zinc/28/59/54/570285954.db2.gz OJUIHBICMVYXIS-CYBMUJFWSA-N 0 0 380.466 1.389 50 30 GDEARN Cc1ccc(S(=O)(=O)N=C2N[C@@H](CO)[C@@H](c3ccc([N+](=O)[O-])cc3)O2)cc1 ZINC000004370852 570371880 /nfs/dbraw/zinc/37/18/80/570371880.db2.gz FMTRTSVAICLGPT-JKSUJKDBSA-N 0 0 391.405 1.670 50 30 GDEARN CCOc1ccc(C(=O)NCC(=O)OCC(=O)N(C)CCC#N)cc1OCC ZINC000006539189 570470588 /nfs/dbraw/zinc/47/05/88/570470588.db2.gz MTXYAJZOXBAZRE-UHFFFAOYSA-N 0 0 391.424 1.129 50 30 GDEARN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)COC(=O)[C@@H]1COc2ccccc2O1 ZINC000006560928 570478240 /nfs/dbraw/zinc/47/82/40/570478240.db2.gz BOZIEBAHQTVJPA-INIZCTEOSA-N 0 0 383.316 1.788 50 30 GDEARN CN(CCC#N)C(=O)COC(=O)CCc1nc2sc3c(c2c(=O)[nH]1)CCC3 ZINC000006590279 570486999 /nfs/dbraw/zinc/48/69/99/570486999.db2.gz XESYJXYOJBYXEQ-UHFFFAOYSA-N 0 0 388.449 1.321 50 30 GDEARN COc1ccccc1CN1CNC(=NS(=O)(=O)c2ccc(F)cc2)NC1 ZINC000030875004 570500634 /nfs/dbraw/zinc/50/06/34/570500634.db2.gz VWASCAMUQSNLJK-UHFFFAOYSA-N 0 0 378.429 1.489 50 30 GDEARN CCOC(=O)N1CCN(C(=O)C(=O)Nc2sc3c(c2C#N)CCCC3)CC1 ZINC000006719520 570548099 /nfs/dbraw/zinc/54/80/99/570548099.db2.gz VNUQBJYMXRCJKV-UHFFFAOYSA-N 0 0 390.465 1.738 50 30 GDEARN COc1ccc(C(=O)N2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)cc1 ZINC000032771280 570804746 /nfs/dbraw/zinc/80/47/46/570804746.db2.gz OGBYWCWHGCAQAW-UHFFFAOYSA-N 0 0 385.445 1.714 50 30 GDEARN C=CCn1c(=O)c2cc3c(cc2nc1SCC(=O)Nc1nc[nH]n1)OCO3 ZINC000033175279 570839970 /nfs/dbraw/zinc/83/99/70/570839970.db2.gz CMPMWKZTHSCLQS-UHFFFAOYSA-N 0 0 386.393 1.810 50 30 GDEARN CC(=O)C1C=CC(=NC(=O)[C@@H](NC(=O)N[C@H]2CCS(=O)(=O)C2)C(C)C)C=C1 ZINC000334158430 570876217 /nfs/dbraw/zinc/87/62/17/570876217.db2.gz NPAUGQJLVSXIOI-HOTGVXAUSA-N 0 0 395.481 1.423 50 30 GDEARN Cc1nn(C)cc1S(=O)(=O)N1c2c(C#N)cnn2[C@@H](C(F)(F)F)C[C@H]1C ZINC000103160788 570878671 /nfs/dbraw/zinc/87/86/71/570878671.db2.gz JVOAKENUVYGWFU-PRHODGIISA-N 0 0 388.375 1.888 50 30 GDEARN CC(C)(C)OC(=O)NC1CCN(C(=O)CNC(=O)c2ccc(C#N)cc2)CC1 ZINC000097000854 570914434 /nfs/dbraw/zinc/91/44/34/570914434.db2.gz XAXLIILNCUPWPB-UHFFFAOYSA-N 0 0 386.452 1.804 50 30 GDEARN CC(O)=C1C(=O)C(=O)N(c2ccc(S(N)(=O)=O)cc2)[C@H]1c1ccccc1F ZINC000004042604 570924407 /nfs/dbraw/zinc/92/44/07/570924407.db2.gz CPDLPFDDSJPMSF-INIZCTEOSA-N 0 0 390.392 1.962 50 30 GDEARN N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)OC[C@@H]3CCCO3)CC2)cc1 ZINC000025816863 570966657 /nfs/dbraw/zinc/96/66/57/570966657.db2.gz BXRQWEZMAQIDHG-INIZCTEOSA-N 0 0 378.450 1.681 50 30 GDEARN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc(F)cc2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21 ZINC000004770951 570976303 /nfs/dbraw/zinc/97/63/03/570976303.db2.gz KVTLKEMIWHFCJK-LXGFNABISA-N 0 0 397.406 1.563 50 30 GDEARN COc1ccc(N2C(=NC(=O)CC#N)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl ZINC000006659617 530541806 /nfs/dbraw/zinc/54/18/06/530541806.db2.gz VVLJORRVVDMJAF-ZCIJZHCQSA-N 0 0 399.881 1.864 50 30 GDEARN COc1ccc(Cl)cc1N1C(=NC(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000006659970 530542087 /nfs/dbraw/zinc/54/20/87/530542087.db2.gz SVHOQIMITVFJRJ-IZBJLKLASA-N 0 0 399.881 1.864 50 30 GDEARN O=C(NC1CCCC1)c1cccc(NC2=N[C@@H]3CS(=O)(=O)C[C@@H]3S2)c1 ZINC000006739063 530542911 /nfs/dbraw/zinc/54/29/11/530542911.db2.gz UZYJTVIMTJSXFP-CABCVRRESA-N 0 0 379.507 1.849 50 30 GDEARN CC(C)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2 ZINC000100937196 530823688 /nfs/dbraw/zinc/82/36/88/530823688.db2.gz LHWZAGPWXXVIDB-MSQIWNHYSA-N 0 0 382.463 1.673 50 30 GDEARN Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(O)c1 ZINC000001459754 212246546 /nfs/dbraw/zinc/24/65/46/212246546.db2.gz ALQSCJGKNSDRSR-HNNXBMFYSA-N 0 0 387.395 1.955 50 30 GDEARN C=CCNC(=O)CCCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000085645028 212149447 /nfs/dbraw/zinc/14/94/47/212149447.db2.gz PIUWRLKFTFSRCG-UHFFFAOYSA-N 0 0 377.470 1.298 50 30 GDEARN C=C(C)CN1N=C(c2ccc(Cl)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C ZINC000005148109 212080849 /nfs/dbraw/zinc/08/08/49/212080849.db2.gz IIUGSZXQERMHHE-UHFFFAOYSA-N 0 0 398.854 1.888 50 30 GDEARN Cc1c2c(nc(S[C@@H](C)C(=O)N(C)[C@@H]3CCS(=O)(=O)C3)c1C#N)CCC2 ZINC000008775156 221059070 /nfs/dbraw/zinc/05/90/70/221059070.db2.gz UXHDXAVULKAHDR-QWHCGFSZSA-N 0 0 393.534 1.877 50 30 GDEARN Cc1c2c(nc(S[C@H](C)C(=O)N[C@@H]3CCS(=O)(=O)C3)c1C#N)CCC2 ZINC000009156303 221072706 /nfs/dbraw/zinc/07/27/06/221072706.db2.gz QTZXFMICLYWTMG-VXGBXAGGSA-N 0 0 379.507 1.534 50 30 GDEARN Cc1sc(NC(=O)CSc2nc(C)c(CCO)c(=O)[nH]2)c(C#N)c1C ZINC000011905661 221135172 /nfs/dbraw/zinc/13/51/72/221135172.db2.gz LOSJULAZMCTTCU-UHFFFAOYSA-N 0 0 378.479 1.894 50 30 GDEARN CN1C(=O)CN(c2ccc(S(=O)(=O)N3CCCCC3)cc2OCC#N)C1=O ZINC000012322303 221180785 /nfs/dbraw/zinc/18/07/85/221180785.db2.gz HZKRTDUENXNUHT-UHFFFAOYSA-N 0 0 392.437 1.162 50 30 GDEARN CS(=O)(=O)N1CCN(CC(=O)Nc2sc3c(c2C#N)CCCCC3)CC1 ZINC000013323731 221265547 /nfs/dbraw/zinc/26/55/47/221265547.db2.gz GIAVVESGZUAWEK-UHFFFAOYSA-N 0 0 396.538 1.404 50 30 GDEARN CN(CC(=O)NCCc1ccc(F)cc1)S(=O)(=O)Cc1ccccc1C#N ZINC000013007721 221256899 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C/C(Cl)=C\Cn1c(N=NCc2ccncc2)nc2c1c(=O)n(C)c(=O)n2C ZINC000005156494 518475399 /nfs/dbraw/zinc/47/53/99/518475399.db2.gz WPPZKQXXBGRPCN-XMONHYIXSA-N 0 0 387.831 1.417 50 30 GDEARN C=CCN(CC=C)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(OC)c(OC)c1 ZINC000012302348 518764356 /nfs/dbraw/zinc/76/43/56/518764356.db2.gz IHPRUMHMKAIXRE-KRWDZBQOSA-N 0 0 387.480 1.595 50 30 GDEARN C=CCNC(=O)CN1CCN([C@@H](C)C(=O)Nc2cc(Cl)ccc2OC)CC1 ZINC000022358840 518889535 /nfs/dbraw/zinc/88/95/35/518889535.db2.gz NQOHOCQCZIEGLO-AWEZNQCLSA-N 0 0 394.903 1.595 50 30 GDEARN C=CCNC(=O)CN1c2cc(C(=O)N3CCCC3)ccc2N2CCCC[C@@H]2C1=O ZINC000035508682 518890086 /nfs/dbraw/zinc/89/00/86/518890086.db2.gz JIPDIXBJMPVSBS-GOSISDBHSA-N 0 0 396.491 1.930 50 30 GDEARN C=CCNC(=O)Cn1c(Cc2ccccc2)nn(-c2ccccc2OC)c1=O ZINC000077379408 518903396 /nfs/dbraw/zinc/90/33/96/518903396.db2.gz YRZJQTCCGWBRHK-UHFFFAOYSA-N 0 0 378.432 1.936 50 30 GDEARN C=CCNC(=O)NC(=O)CN1CCN(C(=O)c2ccc(Cl)cc2Cl)CC1 ZINC000030260856 518907645 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30 GDEARN N#Cc1cccc(NC(=O)CCNS(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1 ZINC000015936481 221352035 /nfs/dbraw/zinc/35/20/35/221352035.db2.gz JXOGCQNWFZROAY-UHFFFAOYSA-N 0 0 386.389 1.300 50 30 GDEARN N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1cccs1)N1CCOCC1 ZINC000023106752 221580813 /nfs/dbraw/zinc/58/08/13/221580813.db2.gz OAYGVUBGWLJABR-INIZCTEOSA-N 0 0 384.461 1.748 50 30 GDEARN N#Cc1c(COC(=O)CNS(=O)(=O)c2ccccc2F)cn2ccccc12 ZINC000032895995 221745446 /nfs/dbraw/zinc/74/54/46/221745446.db2.gz CKAAVPJIXNRCHV-UHFFFAOYSA-N 0 0 387.392 1.972 50 30 GDEARN C=CCOc1c(Cl)cc(CN2CCNC(=O)[C@@H]2CC(=O)OC)cc1OC ZINC000063882712 222069449 /nfs/dbraw/zinc/06/94/49/222069449.db2.gz YAOQQCYAMZKZQG-AWEZNQCLSA-N 0 0 382.844 1.777 50 30 GDEARN COc1ccc2c(c1)[C@]1(CCN(S(=O)(=O)c3ccc(C#N)cc3)C1)C(=O)N2 ZINC000065249021 222115769 /nfs/dbraw/zinc/11/57/69/222115769.db2.gz OGSGSGCEJDSZMR-LJQANCHMSA-N 0 0 383.429 1.851 50 30 biogenic GDEARN CCOc1ccc(-n2ccn(CC(=O)Nc3cccc(C#N)c3)c(=O)c2=O)cc1 ZINC000067256144 222142142 /nfs/dbraw/zinc/14/21/42/222142142.db2.gz VMTKUAJCJLHXIH-UHFFFAOYSA-N 0 0 390.399 1.908 50 30 GDEARN CC(C)CC(=O)N1CCN(C(=O)c2ccc(C#N)cc2)[C@H]2CS(=O)(=O)C[C@H]21 ZINC000072430397 222259920 /nfs/dbraw/zinc/25/99/20/222259920.db2.gz CHROLZAFGGPFDD-SJORKVTESA-N 0 0 389.477 1.054 50 30 GDEARN COCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)c1cccc(C#N)c1)CC2 ZINC000095518760 222345120 /nfs/dbraw/zinc/34/51/20/222345120.db2.gz RNQQFKCHPRNVMU-UHFFFAOYSA-N 0 0 393.447 1.444 50 30 GDEARN N#Cc1ccc(Cl)cc1NC(=O)C(=O)NC[C@]1(O)CCOc2ccccc21 ZINC000077100016 222271957 /nfs/dbraw/zinc/27/19/57/222271957.db2.gz YSBRZXFVNOKGSX-LJQANCHMSA-N 0 0 385.807 1.937 50 30 GDEARN C#CCN(CC=C)Cc1cnc(S(=O)(=O)CC2CC2)n1C[C@@H]1CCCO1 ZINC000019836672 518257249 /nfs/dbraw/zinc/25/72/49/518257249.db2.gz GIGRSYWFNRLUDE-SFHVURJKSA-N 0 0 377.510 1.867 50 30 GDEARN C#CCn1c2ccc(S(C)(=O)=O)cc2s/c1=N/C(=O)c1cc(C)no1 ZINC000101135205 518343161 /nfs/dbraw/zinc/34/31/61/518343161.db2.gz FCHKEIDDQCTDAT-WUKNDPDISA-N 0 0 375.431 1.777 50 30 GDEARN C=C(C)CN(C)C(=O)C[C@H]1COc2ccc(C(=O)NCCOC)cc2N1C ZINC000071707853 518590098 /nfs/dbraw/zinc/59/00/98/518590098.db2.gz UJGZLOCCUYYBPS-INIZCTEOSA-N 0 0 375.469 1.685 50 30 GDEARN C=CCN(C)S(=O)(=O)c1ccc(NC(=O)N2C[C@@H](CO)OC[C@H]2C)cc1 ZINC000095422331 518741836 /nfs/dbraw/zinc/74/18/36/518741836.db2.gz CRIVAHIEUHABCB-HIFRSBDPSA-N 0 0 383.470 1.107 50 30 GDEARN C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccc([C@H](C)CC)cc2)CC1 ZINC000034889426 518889676 /nfs/dbraw/zinc/88/96/76/518889676.db2.gz QUEXGSBIYLIENK-MRXNPFEDSA-N 0 0 379.526 1.809 50 30 GDEARN C=CCNC(=O)[C@H]1Cc2ccccc2N2CCN(CC(=O)N3CCCC3)C[C@H]12 ZINC000035870493 518930595 /nfs/dbraw/zinc/93/05/95/518930595.db2.gz NUQLVBNJCJFVDW-AZUAARDMSA-N 0 0 382.508 1.274 50 30 GDEARN CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)cc1 ZINC000005921135 520855091 /nfs/dbraw/zinc/85/50/91/520855091.db2.gz CBBAICHRAYVCNV-KEBDBYFISA-N 0 0 384.440 1.924 50 30 GDEARN CNC(=O)c1nnn(N=Cc2ccccc2)c1OCC(=O)c1ccc(OC)cc1 ZINC000033337987 521929660 /nfs/dbraw/zinc/92/96/60/521929660.db2.gz GNEINWZDBIEQJZ-UUYOSTAYSA-N 0 0 393.403 1.790 50 30 GDEARN CN(C)c1nc(N)nc([C@@]2(C#N)Cc3cc([N+](=O)[O-])ccc3N3CCCC[C@H]32)n1 ZINC000230070787 522326470 /nfs/dbraw/zinc/32/64/70/522326470.db2.gz CEDCHOXIAQQJIQ-HNAYVOBHSA-N 0 0 394.439 1.805 50 30 GDEARN COc1ccc(/C=C/C(=O)O[C@@H](C)C#N)cc1S(=O)(=O)N1CCOCC1 ZINC000006841051 523399708 /nfs/dbraw/zinc/39/97/08/523399708.db2.gz OSMKLSNECNVFNJ-BPJJOFIESA-N 0 0 380.422 1.185 50 30 GDEARN COc1ccc(CCNc2nc3c(c(=O)[nH]c(=O)n3C)n2CCC#N)cc1OC ZINC000013511114 523978872 /nfs/dbraw/zinc/97/88/72/523978872.db2.gz NXYZNLJNFNSAEQ-UHFFFAOYSA-N 0 0 398.423 1.009 50 30 GDEARN Cc1cccc(C=NN=c2cc(N3CCOCC3)[nH]c(N3CCOCC3)n2)c1 ZINC000004656097 524154162 /nfs/dbraw/zinc/15/41/62/524154162.db2.gz HCZJUQSIPQYTBZ-RCCKNPSSSA-N 0 0 382.468 1.904 50 30 GDEARN COc1ccc(N2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1OC ZINC000009187555 524380915 /nfs/dbraw/zinc/38/09/15/524380915.db2.gz RVDJCHFKEMZEAQ-ZRSWRHFJSA-N 0 0 396.490 1.715 50 30 GDEARN C[C@]1(c2cccc(C#N)c2)NC(=O)N(CC(=O)NC2(C#N)CCCCC2)C1=O ZINC000058202956 525320962 /nfs/dbraw/zinc/32/09/62/525320962.db2.gz YFMBAVNILNANTA-LJQANCHMSA-N 0 0 379.420 1.668 50 30 GDEARN C[C@@H]1C[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@]1(O)C(=O)CO ZINC000253530736 525354872 /nfs/dbraw/zinc/35/48/72/525354872.db2.gz UREBDLICKHMUKA-RXOJXLHTSA-N 0 0 392.467 1.896 50 30 biogenic,investigational GDEARN COc1cccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CC(C)C)c1O ZINC000005917405 525773166 /nfs/dbraw/zinc/77/31/66/525773166.db2.gz WIPXSRULDLFKGT-UFWORHAWSA-N 0 0 386.412 1.240 50 30 GDEARN Cc1ccc(-c2nnn(CC(=O)OCC(=O)Nc3ccc(CC#N)cc3)n2)cc1 ZINC000007711459 525867653 /nfs/dbraw/zinc/86/76/53/525867653.db2.gz ZSXWBCALBAZYIZ-UHFFFAOYSA-N 0 0 390.403 1.897 50 30 GDEARN C=CCN1C(=NC(=O)Cc2ccc(OC)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000005272111 526388280 /nfs/dbraw/zinc/38/82/80/526388280.db2.gz URFWTVUIJXKYFH-WTIYMYMHSA-N 0 0 380.491 1.521 50 30 GDEARN O=C(CS(=O)(=O)Cc1cccc(Br)c1)NC1=NCCS1 ZINC000049023445 527007040 /nfs/dbraw/zinc/00/70/40/527007040.db2.gz HIBJSGTVMIPPCO-UHFFFAOYSA-N 0 0 377.285 1.583 50 30 GDEARN CC(C)CNC(=O)CN1CCN(CC(=O)NC2(C#N)CCCCCC2)CC1 ZINC000096991273 528031328 /nfs/dbraw/zinc/03/13/28/528031328.db2.gz GEZDWTDVEOAKER-UHFFFAOYSA-N 0 0 377.533 1.109 50 30 GDEARN COc1ccc2c(c1)OC[C@H](C(=O)N1CCN(c3ccc(C#N)cn3)CC1)C2 ZINC000091694281 537001468 /nfs/dbraw/zinc/00/14/68/537001468.db2.gz JADCRKVMLKUHHD-QGZVFWFLSA-N 0 0 378.432 1.862 50 30 GDEARN COc1ccc(CCNC(N)=NS(=O)(=O)c2ccc(F)cc2)cc1OC ZINC000022625520 570221566 /nfs/dbraw/zinc/22/15/66/570221566.db2.gz HCIZMCDTAXWHGK-UHFFFAOYSA-N 0 0 381.429 1.679 50 30 GDEARN CS(=O)(=O)N1CCC(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)CC1 ZINC000024508292 570402556 /nfs/dbraw/zinc/40/25/56/570402556.db2.gz PFPMLGDWMHSIRT-UHFFFAOYSA-N 0 0 388.411 1.845 50 30 GDEARN O=C(OC[C@@]1(O)C(=O)C=C[C@@H](OC(=O)c2ccccc2)[C@@H]1O)c1ccccc1 ZINC000039031821 570422517 /nfs/dbraw/zinc/42/25/17/570422517.db2.gz UUNZIGRBVXAOSR-PLMTUMEDSA-N 0 0 382.368 1.300 50 30 GDEARN C=CCN1C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3CCC[C@H]32)C(=O)NC1=S ZINC000247966361 570441002 /nfs/dbraw/zinc/44/10/02/570441002.db2.gz BRNARUPOMYTHDQ-KBXCAEBGSA-N 0 0 386.433 1.535 50 30 GDEARN COC(=O)C1=C(C)N(CCc2ccc(OC)c(OC)c2)C(=O)[C@@H]1C=[N+](C)[O-] ZINC000005523416 570444476 /nfs/dbraw/zinc/44/44/76/570444476.db2.gz KYCLTSDYQIAOSW-XLTHYULKSA-N 0 0 376.409 1.363 50 30 GDEARN COc1ccc(S(=O)(=O)NCCNc2ccc(C#N)cc2[N+](=O)[O-])cc1 ZINC000024215894 570479934 /nfs/dbraw/zinc/47/99/34/570479934.db2.gz YOFNFQOKJNDDHB-UHFFFAOYSA-N 0 0 376.394 1.865 50 30 GDEARN C[C@H](OC(=O)[C@H](C)N1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1cccc(C#N)c1 ZINC000005232583 570523151 /nfs/dbraw/zinc/52/31/51/570523151.db2.gz CCEDSXNCOBPURM-MGBSGCIJSA-N 0 0 395.415 1.768 50 30 GDEARN COc1ccc(OC)c(N2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005370546 570567740 /nfs/dbraw/zinc/56/77/40/570567740.db2.gz YCCRGVAOQIONLA-ZMCZCCMCSA-N 0 0 398.506 1.961 50 30 GDEARN C=CCn1c(C)nnc1SCC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000006909851 570699265 /nfs/dbraw/zinc/69/92/65/570699265.db2.gz QBWXEPMQQADOIO-UHFFFAOYSA-N 0 0 395.510 1.754 50 30 GDEARN Cc1ccc(S(=O)(=O)O[C@@H]2[C@H](OCc3ccccc3)OC[C@@H](O)[C@@H]2O)cc1 ZINC000255963982 570757305 /nfs/dbraw/zinc/75/73/05/570757305.db2.gz BCCUYJAJLVFEBJ-YDZRNGNQSA-N 0 0 394.445 1.364 50 30 GDEARN CNS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccc(C#N)cc3)CC2)cc1 ZINC000015021468 570872320 /nfs/dbraw/zinc/87/23/20/570872320.db2.gz CLANRWGJYUIDTA-UHFFFAOYSA-N 0 0 398.488 1.424 50 30 GDEARN CC(=O)N1CCN(c2ccc(OS(=O)(=O)c3cccc(C#N)c3)cc2)CC1 ZINC000022455743 570894303 /nfs/dbraw/zinc/89/43/03/570894303.db2.gz GAVVVNGUXKHSFB-UHFFFAOYSA-N 0 0 385.445 1.994 50 30 GDEARN COC(=O)c1cc(C#N)c(=O)n(CC(=O)Nc2ccccc2C(=O)NC2CC2)c1 ZINC000032902167 570899564 /nfs/dbraw/zinc/89/95/64/570899564.db2.gz RNIHFJMCPTXUFU-UHFFFAOYSA-N 0 0 394.387 1.037 50 30 GDEARN O=C(/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1)[C@H]1CCCO1 ZINC000105350119 570921600 /nfs/dbraw/zinc/92/16/00/570921600.db2.gz SXMQPBLYHJDXEH-HRZXJQLMSA-N 0 0 394.518 1.505 50 30 GDEARN COc1cc2c(cc1OC)C1=C(C(=O)N3CCCC3)C(=O)C(=O)N1C(C)(C)C2 ZINC000002097399 570941240 /nfs/dbraw/zinc/94/12/40/570941240.db2.gz RAXBRADPCWAIAU-UHFFFAOYSA-N 0 0 384.432 1.783 50 30 biogenic GDEARN CS/C(=N/S(=O)(=O)c1cccs1)NS(=O)(=O)c1ccc(N)cc1 ZINC000009097256 644221384 /nfs/dbraw/zinc/22/13/84/644221384.db2.gz QBSCNXUWCJAOBW-UHFFFAOYSA-N 0 0 391.521 1.717 50 30 GDEARN CN(C(=O)CON=Cc1ccc(OC(F)F)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000254404370 645105297 /nfs/dbraw/zinc/10/52/97/645105297.db2.gz MDUNSIOANPSVCA-LBPRGKRZSA-N 0 0 376.381 1.284 50 30 GDEARN N#CC[C@@]1(O)CCN(S(=O)(=O)c2c[nH]c3ncc(Br)cc23)C1 ZINC000888101420 657862861 /nfs/dbraw/zinc/86/28/61/657862861.db2.gz UNXQCHPUBCLILJ-CYBMUJFWSA-N 0 0 385.243 1.365 50 30 GDEARN N#C[C@@H]1CN(C(=O)CS(=O)(=O)C2CCCC2)C[C@@]12C(=O)Nc1ccccc12 ZINC000097021263 231002095 /nfs/dbraw/zinc/00/20/95/231002095.db2.gz YZJLUBCGVGGYFT-BFUOFWGJSA-N 0 0 387.461 1.216 50 30 GDEARN C[C@H](c1ccc(S(N)(=O)=O)cc1)N(C)CC(=O)Nc1sccc1C#N ZINC000032542289 530607823 /nfs/dbraw/zinc/60/78/23/530607823.db2.gz RIDTYYAUZMJRAQ-LLVKDONJSA-N 0 0 378.479 1.899 50 30 GDEARN N#C[C@@H]1COCCN1C(=O)c1nc(Br)ccc1Br ZINC000170611199 530585898 /nfs/dbraw/zinc/58/58/98/530585898.db2.gz HVTHGQOEYHXBKF-SSDOTTSWSA-N 0 0 375.020 1.971 50 30 GDEARN C=C(C)Cn1c(=O)c2c(nc3n2CC(C)=NN3CCc2ccccc2)n(C)c1=O ZINC000008706085 212096689 /nfs/dbraw/zinc/09/66/89/212096689.db2.gz WLTZQXNWURWIRT-UHFFFAOYSA-N 0 0 392.463 1.911 50 30 GDEARN C=CCOCCN(CCOCC=C)C1=NS(=O)(=O)c2cc([N+](=O)[O-])ccc21 ZINC000004413159 212079744 /nfs/dbraw/zinc/07/97/44/212079744.db2.gz FLBDQVJGFWGVPP-UHFFFAOYSA-N 0 0 395.437 1.751 50 30 GDEARN COc1cc(/C=N/n2nnnc2N)ccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000002159179 220507269 /nfs/dbraw/zinc/50/72/69/220507269.db2.gz OLXQVQJUVKUZBO-VCHYOVAHSA-N 0 0 388.409 1.222 50 30 GDEARN COc1ccc(CCN2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000005396044 220865720 /nfs/dbraw/zinc/86/57/20/220865720.db2.gz GTDVXRRNQPKAPA-LHANULRTSA-N 0 0 396.534 1.991 50 30 GDEARN CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C#N)c2)cc1 ZINC000008114733 221026821 /nfs/dbraw/zinc/02/68/21/221026821.db2.gz JTMLZTRNNPOYTM-UHFFFAOYSA-N 0 0 386.433 1.776 50 30 GDEARN C[C@H](OC(=O)CCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)C(=O)Nc1cccc(C#N)c1 ZINC000009161848 221072761 /nfs/dbraw/zinc/07/27/61/221072761.db2.gz VOKYRRZFWBJYJA-RRQGHBQHSA-N 0 0 397.431 1.994 50 30 GDEARN C[C@@H](C(=O)Nc1cccc(C#N)c1)N1CCN(c2ncnc3c2cnn3C)CC1 ZINC000012933733 221247861 /nfs/dbraw/zinc/24/78/61/221247861.db2.gz NEGLKUKJRPCMIA-AWEZNQCLSA-N 0 0 390.451 1.384 50 30 GDEARN CC(C)OCCCNC(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1 ZINC000014247071 221307029 /nfs/dbraw/zinc/30/70/29/221307029.db2.gz FHRIQPFSULEXOD-UHFFFAOYSA-N 0 0 393.509 1.890 50 30 GDEARN CC(=O)c1cccc(N2C(=NC(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1 ZINC000015894421 221352921 /nfs/dbraw/zinc/35/29/21/221352921.db2.gz DZZQZINANPFOCZ-QDASYUEBSA-N 0 0 378.475 1.901 50 30 GDEARN CCSc1nnc(NC(=O)CN2CCN(c3nccnc3C#N)CC2)s1 ZINC000065380570 136163632 /nfs/dbraw/zinc/16/36/32/136163632.db2.gz ALYHGLIIGKIYJP-UHFFFAOYSA-N 0 0 390.498 1.072 50 30 GDEARN CN(C(=O)C1CCN(C(=O)C2CC2)CC1)S(=O)(=O)c1cccc(C#N)c1 ZINC000051762320 222005860 /nfs/dbraw/zinc/00/58/60/222005860.db2.gz BRPSLHPQZUQWOX-UHFFFAOYSA-N 0 0 375.450 1.354 50 30 GDEARN COc1ccc2c(c1)[C@@]1(CCN(S(=O)(=O)c3cccc(C#N)c3)C1)C(=O)N2C ZINC000065249445 222115783 /nfs/dbraw/zinc/11/57/83/222115783.db2.gz LJDXCIUIRGQNJI-FQEVSTJZSA-N 0 0 397.456 1.876 50 30 biogenic GDEARN C#CCN1CCN(C(=O)CCNS(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1 ZINC000095396533 518270574 /nfs/dbraw/zinc/27/05/74/518270574.db2.gz SKMDGGXTTCUMPL-UHFFFAOYSA-N 0 0 391.537 1.430 50 30 GDEARN C=CCN1C(=NC(=O)Cc2ccc(OC)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21 ZINC000101225083 518822575 /nfs/dbraw/zinc/82/25/75/518822575.db2.gz URFWTVUIJXKYFH-UICBKRPASA-N 0 0 380.491 1.521 50 30 GDEARN C=CCN1C(=O)CSc2cnn(CC(=O)Nc3cccc(OC)c3)c(=O)c21 ZINC000065132928 518837439 /nfs/dbraw/zinc/83/74/39/518837439.db2.gz QPBYXEIGMAUAFT-UHFFFAOYSA-N 0 0 386.433 1.515 50 30 GDEARN C=CCNC(=O)CN1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1 ZINC000034858747 518890334 /nfs/dbraw/zinc/89/03/34/518890334.db2.gz XKIHUASUZONDFD-UHFFFAOYSA-N 0 0 391.415 1.314 50 30 GDEARN C=CCNC(=O)CSc1nnc(CCn2nc(C)c([N+](=O)[O-])c2C)n1CC ZINC000002792739 518900034 /nfs/dbraw/zinc/90/00/34/518900034.db2.gz VATRIBVLWBYOKS-UHFFFAOYSA-N 0 0 393.473 1.657 50 30 GDEARN C=CCNC(=O)c1cc2c(nc3ccccn3c2=O)n(Cc2cccnc2)c1=N ZINC000100627575 518933132 /nfs/dbraw/zinc/93/31/32/518933132.db2.gz ARILVAHMXBCPIU-UHFFFAOYSA-N 0 0 386.415 1.488 50 30 GDEARN C=CCn1c(=O)c2c(nc(N=NCc3ccc(O)c(OCC)c3)n2C)n(C)c1=O ZINC000004370942 519156636 /nfs/dbraw/zinc/15/66/36/519156636.db2.gz DVOAUAVCZAIRLQ-RGVLZGJSSA-N 0 0 398.423 1.170 50 30 GDEARN C=C[C@@](C)(CO)N1CCO[C@H](CN(CCOC)C(=O)c2ccccc2F)C1 ZINC000034691563 519297646 /nfs/dbraw/zinc/29/76/46/519297646.db2.gz KPUDRHYOAWGFPQ-UZLBHIALSA-N 0 0 380.460 1.552 50 30 GDEARN CCCn1c2c(c(=O)n(C)c1=O)C(=O)C(=Cc1cnn(-c3ccccc3)c1)N2 ZINC000013003614 521636423 /nfs/dbraw/zinc/63/64/23/521636423.db2.gz CUPGXCXEPAIEFZ-GDNBJRDFSA-N 0 0 377.404 1.792 50 30 GDEARN COCCn1c(N=NC(C)=CCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004786227 522070944 /nfs/dbraw/zinc/07/09/44/522070944.db2.gz QJWPWZFUCGNAMA-OCXZGDLRSA-N 0 0 382.424 1.571 50 30 GDEARN Cc1ccc(S(=O)(=O)N2CCN(CC(=O)N[C@@H](C#N)C(C)(C)C)CC2)cc1 ZINC000079022880 525541604 /nfs/dbraw/zinc/54/16/04/525541604.db2.gz CDMNAFSOZRKNTB-KRWDZBQOSA-N 0 0 392.525 1.356 50 30 GDEARN C[C@H](OC(=O)CN1C(=O)c2ccccc2C1=O)C(=O)NC1(C#N)CCCCC1 ZINC000006354376 525881891 /nfs/dbraw/zinc/88/18/91/525881891.db2.gz QNRRFTGLPIMSQP-ZDUSSCGKSA-N 0 0 383.404 1.557 50 30 GDEARN COc1cccc(CN2/C(=N/C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1 ZINC000005322517 525927159 /nfs/dbraw/zinc/92/71/59/525927159.db2.gz CJZJHEWLLUKMAX-WTIYMYMHSA-N 0 0 380.491 1.702 50 30 GDEARN N#CCCNC(=O)COC(=O)c1ccc2c(c1)nc1n(c2=O)CCCCCC1 ZINC000007996378 526461910 /nfs/dbraw/zinc/46/19/10/526461910.db2.gz QVBICFBCAUHSHL-UHFFFAOYSA-N 0 0 382.420 1.700 50 30 GDEARN O=C(CNC(=O)N1CCN(c2ccccc2)CC1)Nc1n[nH]c(C(F)(F)F)n1 ZINC000072400359 527468062 /nfs/dbraw/zinc/46/80/62/527468062.db2.gz YAFXPCLPDOHPBS-UHFFFAOYSA-N 0 0 397.361 1.943 50 30 GDEARN C=C(C)CN(CC)C(=O)C[C@H]1C(=O)NCCN1Cc1ccc(OC)cc1OC ZINC000012457601 570237097 /nfs/dbraw/zinc/23/70/97/570237097.db2.gz RYRXXZLIHJVXLC-SFHVURJKSA-N 0 0 389.496 1.819 50 30 GDEARN COCCNC(=O)c1c2c(sc1NC(=O)Cn1cnc(C#N)n1)CCCC2 ZINC000012921763 570294778 /nfs/dbraw/zinc/29/47/78/570294778.db2.gz ZPECUSWCSOBIDR-UHFFFAOYSA-N 0 0 388.453 1.105 50 30 GDEARN COc1cn(-c2ccccc2)nc1C(=O)OCC(=O)N(CCC#N)CCC#N ZINC000014676255 570321418 /nfs/dbraw/zinc/32/14/18/570321418.db2.gz KHYCUYDKGRBBBB-UHFFFAOYSA-N 0 0 381.392 1.694 50 30 GDEARN CSCC[C@H](NC(=O)c1ccccc1)C(=O)OCC(=O)N(C)CCC#N ZINC000006226768 570344383 /nfs/dbraw/zinc/34/43/83/570344383.db2.gz GWRLQZRHDCXEQH-HNNXBMFYSA-N 0 0 377.466 1.453 50 30 GDEARN N#Cc1ccc(C(=O)N2CCN(c3c4c(nc5ncnn53)CCCC4)CC2)cc1 ZINC000034915718 570344663 /nfs/dbraw/zinc/34/46/63/570344663.db2.gz OXPLAMDKFAHLKS-UHFFFAOYSA-N 0 0 387.447 1.837 50 30 GDEARN COc1ccc(C(=O)NCCC(=O)ONC(=N)c2ccc(F)cc2)cc1OC ZINC000035672002 570411824 /nfs/dbraw/zinc/41/18/24/570411824.db2.gz UEPVTEYEVMKMNZ-UHFFFAOYSA-N 0 0 389.383 1.827 50 30 GDEARN Cn1c(=O)c(C(=N)NOC(=O)c2ccc(Cl)cc2)cn(-c2ccccc2)c1=O ZINC000005218970 570431713 /nfs/dbraw/zinc/43/17/13/570431713.db2.gz QGNCCTQEDMKYSX-UHFFFAOYSA-N 0 0 398.806 1.667 50 30 GDEARN CN(C)Cc1nnc([C@H]2C[C@@H](NC(=O)c3ccc(C#CC(C)(C)O)o3)C2)n1C ZINC000244763993 570458138 /nfs/dbraw/zinc/45/81/38/570458138.db2.gz OZINURGWZLXUMP-OKILXGFUSA-N 0 0 385.468 1.268 50 30 GDEARN N#Cc1c2n(c(=O)n(C[C@@H](O)COCc3ccccc3Cl)c1=O)CCC2 ZINC000022835303 570555508 /nfs/dbraw/zinc/55/55/08/570555508.db2.gz XXABEBZBWCPCMX-CYBMUJFWSA-N 0 0 375.812 1.059 50 30 GDEARN COc1ccc(CCN2/C(=N/C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000005396045 570580990 /nfs/dbraw/zinc/58/09/90/570580990.db2.gz GTDVXRRNQPKAPA-IEAPLQLESA-N 0 0 396.534 1.991 50 30 GDEARN N#Cc1cccc(NC(=O)CN2CCN(S(=O)(=O)c3cccs3)CC2)c1 ZINC000036387116 570657550 /nfs/dbraw/zinc/65/75/50/570657550.db2.gz PVHLBAFQCCCJDZ-UHFFFAOYSA-N 0 0 390.490 1.565 50 30 GDEARN C=CCNC(=O)CSC1=N/C(=C/c2cnn(C)c2)C(=O)N1c1cn(C)nc1C ZINC000006921479 570706518 /nfs/dbraw/zinc/70/65/18/570706518.db2.gz VDSFYTDPDAVWAZ-VGOFMYFVSA-N 0 0 399.480 1.241 50 30 GDEARN CCN(CC)C(=O)N1CCN(C[C@@H](C#N)[C@H](O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000058295558 570724984 /nfs/dbraw/zinc/72/49/84/570724984.db2.gz YVOMPJPAHTXXST-SJLPKXTDSA-N 0 0 389.456 1.847 50 30 GDEARN CCc1nnc2ccc(S(=O)(=O)N(CC#N)c3ccc4c(c3)OCO4)cn21 ZINC000065199058 570727126 /nfs/dbraw/zinc/72/71/26/570727126.db2.gz ABJWNEBZQMMOOM-UHFFFAOYSA-N 0 0 385.405 1.739 50 30 GDEARN N#Cc1ccc(O[C@@H]2CCOC[C@H]2NC(=O)CC2=CSC3=NCCN23)cc1 ZINC000222615546 570747652 /nfs/dbraw/zinc/74/76/52/570747652.db2.gz KXJNDTXFKVMAJS-IAGOWNOFSA-N 0 0 384.461 1.861 50 30 GDEARN N#CCCN1CC[NH+](C[C@@H](CC(=O)Nc2ccc3cc[nH]c3c2)C(=O)[O-])CC1 ZINC000072406309 570779519 /nfs/dbraw/zinc/77/95/19/570779519.db2.gz OSVSWSTUDCELDU-MRXNPFEDSA-N 0 0 383.452 1.729 50 30 GDEARN C[C@]12C[C@H](O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)C(O)O ZINC000257355353 570785469 /nfs/dbraw/zinc/78/54/69/570785469.db2.gz AIPUDODNHSFRNT-FNIKZQHKSA-N 0 0 378.465 1.100 50 30 GDEARN N=C(NOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1cccc([N+](=O)[O-])c1 ZINC000101718361 570829708 /nfs/dbraw/zinc/82/97/08/570829708.db2.gz LCLBGMFNYHHVCB-UHFFFAOYSA-N 0 0 375.253 1.889 50 30 GDEARN CCOC(=O)C1C=CC(=NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)N=C2C)C=C1 ZINC000334158397 570876234 /nfs/dbraw/zinc/87/62/34/570876234.db2.gz LOFZGXWDGDTLDZ-OWNVJXEISA-N 0 0 391.449 1.649 50 30 GDEARN C[C@H](OC(=O)[C@H](C)N1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1ccc(C#N)cc1 ZINC000103926557 570890381 /nfs/dbraw/zinc/89/03/81/570890381.db2.gz HRFUOGMTPCTIIV-PYTWLRIVSA-N 0 0 395.415 1.768 50 30 GDEARN Cn1c(NCCCNc2ccc(C(F)(F)F)cn2)c(C#N)c(=O)n(C)c1=O ZINC000032911771 570914632 /nfs/dbraw/zinc/91/46/32/570914632.db2.gz FFBFYANNRSCTMD-UHFFFAOYSA-N 0 0 382.346 1.284 50 30 GDEARN COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc(O)cc2)Nc2nnnn21 ZINC000001417449 570994259 /nfs/dbraw/zinc/99/42/59/570994259.db2.gz JBORQTXVZMGTGW-HNNXBMFYSA-N 0 0 377.360 1.813 50 30 GDEARN