smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)(N/N=C/c1cnc2ccccc2n1)c1ccc(Br)cc1 ZINC000008079782 551103119 /nfs/dbraw/zinc/10/31/19/551103119.db2.gz DOHKTJJLTBSHIO-VCHYOVAHSA-N 0 0 391.250 2.705 10 30 GFEERN CCc1nc(C2(NS(=O)(=O)c3cccc(Cl)c3C#N)CCCC2)no1 ZINC000124652847 551316024 /nfs/dbraw/zinc/31/60/24/551316024.db2.gz UXTABNSPIGWYGE-UHFFFAOYSA-N 0 0 380.857 2.905 10 30 GFEERN N#CCCCCS(=O)(=O)N1C[C@@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000157264541 551535791 /nfs/dbraw/zinc/53/57/91/551535791.db2.gz GSCMXRRDUVMYEB-GJZGRUSLSA-N 0 0 376.400 2.837 10 30 GFEERN N#Cc1cc(Cl)ccc1S(=O)(=O)N1C[C@@H](c2ccsc2)[C@H](CO)C1 ZINC000188882094 552457366 /nfs/dbraw/zinc/45/73/66/552457366.db2.gz DXVWSWHEFAYTQL-ZFWWWQNUSA-N 0 0 382.894 2.670 10 30 GFEERN COC(=O)[C@@H]1C[C@@H]2CCCC[C@H]2N1S(=O)(=O)c1ccc(Cl)cc1C#N ZINC000245775082 553096849 /nfs/dbraw/zinc/09/68/49/553096849.db2.gz ADGGDNAXNCLTNR-GLQYFDAESA-N 0 0 382.869 2.706 10 30 GFEERN Cc1ccc(O[C@H]2CCN(S(=O)(=O)c3cc(Cl)ccc3C#N)C2)cn1 ZINC000328627709 563461378 /nfs/dbraw/zinc/46/13/78/563461378.db2.gz MZAJUISBEOJUIJ-INIZCTEOSA-N 0 0 377.853 2.757 10 30 GFEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1 ZINC000138087851 570485693 /nfs/dbraw/zinc/48/56/93/570485693.db2.gz GFXKVGAAFGMNAC-SDDDUWNISA-N 0 0 399.443 2.568 10 30 GFEERN C[C@H](NC(=O)CCNC(=O)C1N=CC=CC1=O)c1cccc(Br)c1 ZINC000114167631 655218001 /nfs/dbraw/zinc/21/80/01/655218001.db2.gz VTXPZRQBCQOQJX-JCNXWTJJSA-N 0 0 392.253 2.543 10 30 GFEERN O=C(NO)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1 ZINC000003873578 204021484 /nfs/dbraw/zinc/02/14/84/204021484.db2.gz UPCAIRKRFXQRRM-HXUWFJFHSA-N 0 0 396.468 2.749 10 30 GFEERN N=C(NOC(=O)Nc1ccc(OC(F)(F)F)cc1)c1nccnc1Cl ZINC000004286767 526808006 /nfs/dbraw/zinc/80/80/06/526808006.db2.gz SAEBXSJGBZGISQ-UHFFFAOYSA-N 0 0 375.694 2.898 10 30 GFEERN C[C@H](NC(=O)c1ccco1)C(=O)N[C@H](C#N)c1cccc(Br)c1 ZINC000127803232 551345171 /nfs/dbraw/zinc/34/51/71/551345171.db2.gz CMDNIVNWXFHFHU-GXFFZTMASA-N 0 0 376.210 2.541 10 30 GFEERN C=CCCOCCNC(=O)[C@H](C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O ZINC000152825505 551440407 /nfs/dbraw/zinc/44/04/07/551440407.db2.gz MBWKRNXBSBMDNR-JTQLQIEISA-N 0 0 385.247 2.687 10 30 GFEERN N#Cc1cc(Br)cc(S(=O)(=O)N2CCC(c3cc[nH]n3)CC2)c1 ZINC000155233265 551494870 /nfs/dbraw/zinc/49/48/70/551494870.db2.gz PVURKNUZZQYDLG-UHFFFAOYSA-N 0 0 395.282 2.612 10 30 GFEERN C[C@@H](NC(=O)CNC(=O)c1ccc(C#N)cc1)c1cccc(Br)c1 ZINC000171110219 551647300 /nfs/dbraw/zinc/64/73/00/551647300.db2.gz YEPHIRKZBKTANN-GFCCVEGCSA-N 0 0 386.249 2.928 10 30 GFEERN C[C@@H](NCc1ccc(C#N)cc1Br)c1ccc(S(N)(=O)=O)cc1 ZINC000181560172 552261378 /nfs/dbraw/zinc/26/13/78/552261378.db2.gz WZCLDXLYUBGGHT-LLVKDONJSA-N 0 0 394.294 2.819 10 30 GFEERN C=CCOc1c(Br)cc(CN2CCCNC(=O)[C@@H]2C)cc1OC ZINC000189077377 552462624 /nfs/dbraw/zinc/46/26/24/552462624.db2.gz ROTOIBXZZWDSMD-LBPRGKRZSA-N 0 0 383.286 2.733 10 30 GFEERN C=CCSCCNC(=O)[C@H]1CSCN1C(=O)c1c[nH]c2ccccc21 ZINC000194475045 553022160 /nfs/dbraw/zinc/02/21/60/553022160.db2.gz CZXYAHZONGTTKE-MRXNPFEDSA-N 0 0 375.519 2.718 10 30 GFEERN N#C[C@H](C(=O)Nc1ccccn1)C(=O)[C@@H]1COc2ccc(Br)cc21 ZINC000137227345 655038809 /nfs/dbraw/zinc/03/88/09/655038809.db2.gz MHSVPEWXYPEWKL-QWHCGFSZSA-N 0 0 386.205 2.668 10 30 GFEERN CCOc1cccc(/C=N/NS(=O)(=O)c2ccc(Br)cc2)c1O ZINC000003447691 204007464 /nfs/dbraw/zinc/00/74/64/204007464.db2.gz CYROGMKOIHWZST-LICLKQGHSA-N 0 0 399.266 2.866 10 30 GFEERN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)c(Br)c1)[C@H]1C=C[C@@H]2CC1 ZINC000004179498 204031979 /nfs/dbraw/zinc/03/19/79/204031979.db2.gz ZSHOUTZNZJEENY-JOIWYYBASA-N 0 0 375.222 2.686 10 30 GFEERN Cc1c(C(=O)N(C)C)oc2c1/C(=N/NS(=O)(=O)c1ccc(C)cc1)CCC2 ZINC000040815203 205072940 /nfs/dbraw/zinc/07/29/40/205072940.db2.gz HGMXQFIDWJNZPN-HMMYKYKNSA-N 0 0 389.477 2.617 10 30 GFEERN C=CCNC(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1C1CC1 ZINC000014981066 518945682 /nfs/dbraw/zinc/94/56/82/518945682.db2.gz GOCQOVPXMWAVOD-UHFFFAOYSA-N 0 0 389.415 2.851 10 30 GFEERN CCOC(=O)Cn1ncc([C@@H](C#N)c2nc3ccccc3s2)c(Cl)c1=O ZINC000028114793 520920549 /nfs/dbraw/zinc/92/05/49/520920549.db2.gz ZGRIKAONGXAIFH-SNVBAGLBSA-N 0 0 388.836 2.725 10 30 GFEERN CCOC(=O)[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)c1ccc(Cl)cc1 ZINC000192990081 552979877 /nfs/dbraw/zinc/97/98/77/552979877.db2.gz JXVDADVSDIEYDU-INIZCTEOSA-N 0 0 378.837 2.794 10 30 GFEERN C=C1/C=C(\C)[C@H](CC)OC(=O)[C@H](C)C(=O)[C@@](O)(CO)C/C(OC)=C/[C@@H](C)C1 ZINC000015251050 560229626 /nfs/dbraw/zinc/22/96/26/560229626.db2.gz WOFFENQLRMDHKE-MEAVKYDDSA-N 0 0 380.481 2.700 10 30 in-vitro GFEERN Cc1nn(C)c(C)c1[C@H]1[C@H](CNc2snc(Cl)c2C#N)CC(=O)N1C ZINC000328608704 563461528 /nfs/dbraw/zinc/46/15/28/563461528.db2.gz BAKCTUGREDXIIK-IINYFYTJSA-N 0 0 378.889 2.650 10 30 GFEERN CC(C#N)C(=O)[C@H]1CCCN(c2ccc(I)cc2)C1=O ZINC000536951598 565050557 /nfs/dbraw/zinc/05/05/57/565050557.db2.gz WWFKBVARXSTXIO-ZWNOBZJWSA-N 0 0 382.201 2.763 10 30 GFEERN C[C@@H](NC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1)c1ccc(Cl)s1 ZINC000129648903 654869919 /nfs/dbraw/zinc/86/99/19/654869919.db2.gz YECUWKINXDMJHM-MNOVXSKESA-N 0 0 397.909 2.817 10 30 GFEERN COc1c(I)cc(I)cc1C#N ZINC000307217509 231045123 /nfs/dbraw/zinc/04/51/23/231045123.db2.gz CIUAETIYCHXSBK-UHFFFAOYSA-N 0 0 384.942 2.776 10 30 GFEERN C/C(=N\NS(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1)c1ccc(-n2ccnc2)cc1 ZINC000005071385 204110253 /nfs/dbraw/zinc/11/02/53/204110253.db2.gz ZKJNKFIYIZBKNV-XSFVSMFZSA-N 0 0 399.432 2.791 10 30 GFEERN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)c3cccc(F)c3)CC2)C1=O ZINC000011783362 518602455 /nfs/dbraw/zinc/60/24/55/518602455.db2.gz SXRWQXKEENRNER-NRFANRHFSA-N 0 0 387.455 2.955 10 30 GFEERN CCc1nccn1[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1 ZINC000128540009 551350018 /nfs/dbraw/zinc/35/00/18/551350018.db2.gz GWVUJJASIROIMY-AWEZNQCLSA-N 0 0 378.885 2.996 10 30 GFEERN CCn1cc(C2CCN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)CC2)cn1 ZINC000159289229 551563149 /nfs/dbraw/zinc/56/31/49/551563149.db2.gz YTESYTXNWUUDLR-UHFFFAOYSA-N 0 0 378.885 2.996 10 30 GFEERN N#Cc1ccc(Cl)cc1NC(=O)CN1C[C@@H](c2ccsc2)[C@H](CO)C1 ZINC000188143767 552436604 /nfs/dbraw/zinc/43/66/04/552436604.db2.gz VCHHEWFKGLXOFY-HOCLYGCPSA-N 0 0 375.881 2.920 10 30 GFEERN C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@H]2CCCO[C@@H]2C)nc1C ZINC000191502388 552530312 /nfs/dbraw/zinc/53/03/12/552530312.db2.gz KKKGQRAEFCJISE-MNOVXSKESA-N 0 0 379.511 2.938 10 30 GFEERN Cc1ncccc1O[C@@H]1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1 ZINC000328640541 563462438 /nfs/dbraw/zinc/46/24/38/563462438.db2.gz XKVXLZFEKBXWIK-CQSZACIVSA-N 0 0 377.853 2.757 10 30 GFEERN N#Cc1cccnc1NCCOC(=O)[C@@H]1COc2ccc(Br)cc21 ZINC000123600530 654759822 /nfs/dbraw/zinc/75/98/22/654759822.db2.gz ZOERZNOUNZZQKV-CQSZACIVSA-N 0 0 388.221 2.847 10 30 GFEERN C[C@H](C#N)NC(=O)CCSCc1nc2sc3c(c2c(=O)[nH]1)CCCC3 ZINC000125607542 654799397 /nfs/dbraw/zinc/79/93/97/654799397.db2.gz UKKYQPHQQSYNQI-SNVBAGLBSA-N 0 0 376.507 2.515 10 30 GFEERN C[C@H](C#N)NC(=O)c1cc(S(=O)(=O)Nc2ccccc2F)ccc1Cl ZINC000125774676 654801772 /nfs/dbraw/zinc/80/17/72/654801772.db2.gz LJGUINFBXHGSFC-SNVBAGLBSA-N 0 0 381.816 2.922 10 30 GFEERN C[C@H](O)c1cc2n(n1)CCCN(C(=O)CC1=C(c3ccccc3)CCC1=O)C2 ZINC000219834120 231031415 /nfs/dbraw/zinc/03/14/15/231031415.db2.gz QWMWZBAQMZDVCW-HNNXBMFYSA-N 0 0 379.460 2.876 10 30 GFEERN C[C@@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]2(C)[C@@H]1C(=O)CO ZINC000306122001 231044478 /nfs/dbraw/zinc/04/44/78/231044478.db2.gz OGPWIDANBSLJPC-NDHXJDAISA-N 0 0 394.458 2.729 10 30 GFEERN CCN(CC)c1ccc(/C=N/NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1 ZINC000004866958 204084030 /nfs/dbraw/zinc/08/40/30/204084030.db2.gz VXXSSODKNLNCPH-QGOAFFKASA-N 0 0 376.438 2.753 10 30 GFEERN NS(=O)(=O)c1ccc(N=NCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 ZINC000005504654 204135967 /nfs/dbraw/zinc/13/59/67/204135967.db2.gz OIBKFPNFFMYYBH-UFWORHAWSA-N 0 0 388.327 2.707 10 30 GFEERN COc1ccc(NC(=O)[C@@H]2CC(=O)N=C(NN=Cc3ccc(C)cc3)S2)cc1 ZINC000006190065 204169652 /nfs/dbraw/zinc/16/96/52/204169652.db2.gz KKARUTKRPYWFSU-RHLNUJDMSA-N 0 0 396.472 2.954 10 30 GFEERN COC(=O)c1ccc(-n2c(C)cc(C=NNc3nc(C)cc(=O)[nH]3)c2C)cc1 ZINC000018036497 521933527 /nfs/dbraw/zinc/93/35/27/521933527.db2.gz RGWQWESPNKICBN-SRZZPIQSSA-N 0 0 379.420 2.718 10 30 GFEERN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1ccccn1)c1ccccc1 ZINC000102909078 526951803 /nfs/dbraw/zinc/95/18/03/526951803.db2.gz MJJDQJSDCTVEEK-LAFOYAEKSA-N 0 0 388.427 2.790 10 30 GFEERN C=CCN1C(=S)N=NC1c1sc(NC(=O)[C@H]2CCCO[C@H]2C)nc1C ZINC000191502415 552530389 /nfs/dbraw/zinc/53/03/89/552530389.db2.gz KKKGQRAEFCJISE-QWRGUYRKSA-N 0 0 379.511 2.938 10 30 GFEERN Cc1cc(Br)ccc1NC(=O)CNc1ccc([N+](=O)[O-])c(C#N)n1 ZINC000302719755 563428903 /nfs/dbraw/zinc/42/89/03/563428903.db2.gz KURVKJOAFIDDIS-UHFFFAOYSA-N 0 0 390.197 2.983 10 30 GFEERN Cc1ncccc1O[C@H]1CCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1 ZINC000328640540 563462577 /nfs/dbraw/zinc/46/25/77/563462577.db2.gz XKVXLZFEKBXWIK-AWEZNQCLSA-N 0 0 377.853 2.757 10 30 GFEERN CCC[C@@H](NC(=O)NCc1ccc(Br)cc1)C(=O)N[C@H](C#N)CC ZINC000123731471 654761773 /nfs/dbraw/zinc/76/17/73/654761773.db2.gz VDJNWVLDHVHZEW-LSDHHAIUSA-N 0 0 395.301 2.835 10 30 GFEERN CNS(=O)(=O)c1ccc(CNc2ccc(C#N)cc2Br)cc1 ZINC000134598290 654997169 /nfs/dbraw/zinc/99/71/69/654997169.db2.gz AXXQRIWXLFXBHF-UHFFFAOYSA-N 0 0 380.267 2.841 10 30 GFEERN C=C(Br)CNC(=O)N[C@H]1CCC[C@H]1CNC(=O)OC(C)(C)C ZINC000175960060 655229762 /nfs/dbraw/zinc/22/97/62/655229762.db2.gz QMHBGCGRBHITLO-RYUDHWBXSA-N 0 0 376.295 2.888 10 30 GFEERN CC(C)(C)OC(=O)NC[C@@H]1CCCCN1S(=O)(=O)Cc1ccc(C#N)cc1 ZINC000095087448 205438079 /nfs/dbraw/zinc/43/80/79/205438079.db2.gz IHLYHCKFHBPIDG-KRWDZBQOSA-N 0 0 393.509 2.767 10 30 GFEERN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc3c(c2)OCO3)nc1 ZINC000038333301 520795324 /nfs/dbraw/zinc/79/53/24/520795324.db2.gz JDSHWJHGKMKVJB-MOSHPQCFSA-N 0 0 390.465 2.677 10 30 GFEERN CC[C@@H](C#N)NC(=O)[C@H](CCSC)NC(=O)c1ccccc1Br ZINC000179246542 552188010 /nfs/dbraw/zinc/18/80/10/552188010.db2.gz HZIIBFPUMPWCPP-FZMZJTMJSA-N 0 0 398.326 2.719 10 30 GFEERN COC(=O)C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1Cl)c1ccccc1 ZINC000183433891 552309127 /nfs/dbraw/zinc/30/91/27/552309127.db2.gz YZEAAZTWFWVFPI-OAHLLOKOSA-N 0 0 378.837 2.794 10 30 GFEERN CCOC(=O)[C@@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccc(Cl)cc1 ZINC000192989851 552979766 /nfs/dbraw/zinc/97/97/66/552979766.db2.gz SXWRXDKWVSXKQI-INIZCTEOSA-N 0 0 378.837 2.794 10 30 GFEERN Cc1ccc(O[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)c(C#N)c3)C2)cn1 ZINC000328638895 563462460 /nfs/dbraw/zinc/46/24/60/563462460.db2.gz WSBGUYAAMWFTOW-OAHLLOKOSA-N 0 0 377.853 2.757 10 30 GFEERN C#Cc1cccc(NC(=O)c2cnn3c2C[C@@H](CNC(=O)c2cccnc2)CC3)c1 ZINC000583622172 570802331 /nfs/dbraw/zinc/80/23/31/570802331.db2.gz VAKDTHDKEIQLPP-KRWDZBQOSA-N 0 0 399.454 2.504 10 30 GFEERN N#C[C@@H]1CCC[C@H]1NC(=O)c1cc([N+](=O)[O-])ccc1I ZINC000061890308 654843132 /nfs/dbraw/zinc/84/31/32/654843132.db2.gz MYCLHMCFZLEIJE-QPUJVOFHSA-N 0 0 385.161 2.621 10 30 GFEERN C=CCN1C(=O)N/C(=C\c2cc(Br)c(OC)c(OCC)c2)C1=O ZINC000096470240 655031113 /nfs/dbraw/zinc/03/11/13/655031113.db2.gz KHUFCOPFQKBLFU-WQLSENKSSA-N 0 0 381.226 2.935 10 30 GFEERN C=CCN(Cc1cc(Br)ccc1F)C[C@@H](O)CN1CCCC1=O ZINC000111686084 655176341 /nfs/dbraw/zinc/17/63/41/655176341.db2.gz JJGQVYUTZJNSBH-OAHLLOKOSA-N 0 0 385.277 2.560 10 30 GFEERN CCOCCCNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@H]1c1ccc(Br)cc1 ZINC000249726392 655434590 /nfs/dbraw/zinc/43/45/90/655434590.db2.gz OLVFVLUXTDAVQG-HRCADAONSA-N 0 0 393.281 2.804 10 30 GFEERN NS(=O)(=O)c1ccc(N=NCc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1 ZINC000004934708 204093804 /nfs/dbraw/zinc/09/38/04/204093804.db2.gz PYNLAGKEKJWQPJ-REZTVBANSA-N 0 0 389.220 2.995 10 30 GFEERN CCOc1cc(/C=C2\SC(=N)NC2=O)cc(Br)c1OCC#N ZINC000006402487 206219340 /nfs/dbraw/zinc/21/93/40/206219340.db2.gz YYVYEYHCJIKJSH-XFFZJAGNSA-N 0 0 382.239 2.889 10 30 GFEERN CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@@H](C)[C@H]1CCCO1 ZINC000031285522 551129180 /nfs/dbraw/zinc/12/91/80/551129180.db2.gz CNNIUIGTQAENEW-SMDDNHRTSA-N 0 0 397.269 2.782 10 30 GFEERN N#CCCCCS(=O)(=O)N1C[C@H](O)C[C@@H]1c1cccc(C(F)(F)F)c1 ZINC000157264921 551536036 /nfs/dbraw/zinc/53/60/36/551536036.db2.gz GSCMXRRDUVMYEB-HUUCEWRRSA-N 0 0 376.400 2.837 10 30 GFEERN Cc1sc(NC(=O)CN2C[C@@H](c3ccsc3)[C@H](CO)C2)c(C#N)c1C ZINC000188065797 552433446 /nfs/dbraw/zinc/43/34/46/552433446.db2.gz YBZASKPLFFSGOV-HOCLYGCPSA-N 0 0 375.519 2.945 10 30 GFEERN Cc1csc([C@H]2CN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)CCO2)n1 ZINC000193951572 553007576 /nfs/dbraw/zinc/00/75/76/553007576.db2.gz DIAAOQBYFCELAT-CQSZACIVSA-N 0 0 383.882 2.739 10 30 GFEERN N#Cc1cc(Cl)ccc1N1CCN(S(=O)(=O)c2ccccc2F)CC1 ZINC000301216807 563396524 /nfs/dbraw/zinc/39/65/24/563396524.db2.gz YVUAOWBUFRLPKX-UHFFFAOYSA-N 0 0 379.844 2.862 10 30 GFEERN CC(C)CNS(=O)(=O)c1cc(C(=O)N[C@H](C)C#N)c(Cl)cc1Cl ZINC000125751450 654801506 /nfs/dbraw/zinc/80/15/06/654801506.db2.gz WODPNAUVTGYEQP-SECBINFHSA-N 0 0 378.281 2.570 10 30 GFEERN C[C@@H](NC(=O)CCNC(=O)C1N=CC=CC1=O)c1cccc(Br)c1 ZINC000172048471 655156220 /nfs/dbraw/zinc/15/62/20/655156220.db2.gz VTXPZRQBCQOQJX-RRGFCBMYSA-N 0 0 392.253 2.543 10 30 GFEERN C=C(Br)CNC(=O)N1CCN(c2nc3cc(C)ccc3o2)CC1 ZINC000112389941 655190372 /nfs/dbraw/zinc/19/03/72/655190372.db2.gz HMXIFKVKAHIVLR-UHFFFAOYSA-N 0 0 379.258 2.876 10 30 GFEERN CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](CNc2cccc(Br)c2C#N)C1 ZINC000702767926 655521762 /nfs/dbraw/zinc/52/17/62/655521762.db2.gz KPJFNLHZCNLDKW-NHYWBVRUSA-N 0 0 396.285 2.960 10 30 GFEERN COc1ccc(S(=O)(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1 ZINC000004881267 204086044 /nfs/dbraw/zinc/08/60/44/204086044.db2.gz GJXBEAANQYQUBT-UHFFFAOYSA-N 0 0 396.472 2.814 10 30 GFEERN Cc1c(C(=O)Nc2cccc([N+](=O)[O-])c2)oc2c1/C(=N/NC(N)=S)CCC2 ZINC000040824566 205073171 /nfs/dbraw/zinc/07/31/71/205073171.db2.gz XLAHGJQZCPEVTM-UDWIEESQSA-N 0 0 387.421 2.622 10 30 GFEERN Cc1csc([C@@H]2CCCN(CCS(=O)(=O)c3cccc(C#N)c3)C2)n1 ZINC000128555144 551350521 /nfs/dbraw/zinc/35/05/21/551350521.db2.gz ONSYIWFJNDSMCN-MRXNPFEDSA-N 0 0 375.519 2.977 10 30 GFEERN COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1S(=O)(=O)c1ccc(Cl)cc1C#N ZINC000245775078 553097196 /nfs/dbraw/zinc/09/71/96/553097196.db2.gz ADGGDNAXNCLTNR-DFBGVHRSSA-N 0 0 382.869 2.706 10 30 GFEERN N#Cc1ccc(S(=O)(=O)NC[C@@H]2CCCCN2Cc2ccccc2)s1 ZINC000379700128 563514829 /nfs/dbraw/zinc/51/48/29/563514829.db2.gz RLDGEXMUPLVWMY-INIZCTEOSA-N 0 0 375.519 2.953 10 30 GFEERN CCOCCCNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Br)cc1 ZINC000155450539 655084686 /nfs/dbraw/zinc/08/46/86/655084686.db2.gz OLVFVLUXTDAVQG-OWCLPIDISA-N 0 0 393.281 2.804 10 30 GFEERN C#CCN(C(=O)C[C@H]1C(=O)NCCN1CCCc1ccccc1)C1CCCCC1 ZINC000020235719 206251250 /nfs/dbraw/zinc/25/12/50/206251250.db2.gz ZHZKRHOSRLGVRO-QFIPXVFZSA-N 0 0 395.547 2.604 10 30 GFEERN 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)CS ZINC000005138848 206594628 /nfs/dbraw/zinc/59/46/28/206594628.db2.gz YWDBSCORAARPPF-VWUMJDOOSA-N 0 0 378.534 2.719 10 30 world GFEERN CCOC(=O)C(N=Nc1ccccc1)N1C(=S)C=C(C)NN(C)C1=S ZINC000005828137 206630182 /nfs/dbraw/zinc/63/01/82/206630182.db2.gz RONNRRBHHYQQNH-JXAWBTAJSA-N 0 0 377.495 2.655 10 30 GFEERN C=C(C)CN1C(=O)N[C@@](CC)(C2CCN(C(=O)COc3ccccc3)CC2)C1=O ZINC000011789074 518601175 /nfs/dbraw/zinc/60/11/75/518601175.db2.gz SPNLFIQCJMWZOH-QFIPXVFZSA-N 0 0 399.491 2.581 10 30 GFEERN N#Cc1cc(Br)cc(S(=O)(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c1 ZINC000246894850 553114787 /nfs/dbraw/zinc/11/47/87/553114787.db2.gz FOBYZVQJYGFZQI-BBRMVZONSA-N 0 0 399.310 2.636 10 30 GFEERN Cc1ncccc1O[C@@H]1CCN(S(=O)(=O)c2cc(Cl)ccc2C#N)C1 ZINC000328619167 563461668 /nfs/dbraw/zinc/46/16/68/563461668.db2.gz FPOUFKQBRAZRSY-OAHLLOKOSA-N 0 0 377.853 2.757 10 30 GFEERN Cc1ncccc1O[C@H]1CCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1 ZINC000328633991 563461824 /nfs/dbraw/zinc/46/18/24/563461824.db2.gz SZUYCJFXIPRJGE-AWEZNQCLSA-N 0 0 377.853 2.757 10 30 GFEERN COC1=C[C@H](C)[C@@H]2C[C@@H]3O[C@H](O)C[C@@H]4C(C)=C(OC)C(=O)[C@H]([C@@]2(C)C1=O)[C@@]34C ZINC000257384354 571859270 /nfs/dbraw/zinc/85/92/70/571859270.db2.gz BDQNCUODBJZKIY-ZLRBZYFXSA-N 0 0 390.476 2.611 10 30 endogenous,in-man GFEERN C=CCn1c(-c2cccs2)nn(CN2CCC[C@H](NC(C)=O)C2)c1=S ZINC000153373835 655066789 /nfs/dbraw/zinc/06/67/89/655066789.db2.gz IJTTYUJCSYZNBK-AWEZNQCLSA-N 0 0 377.539 2.887 10 30 GFEERN C[C@@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@H]1C(=O)CO ZINC000306121363 231044627 /nfs/dbraw/zinc/04/46/27/231044627.db2.gz GAKMQHDJQHZUTJ-BNMPFNCHSA-N 0 0 376.468 2.637 10 30 GFEERN O=C1/C(=N\NS(=O)(=O)c2ccccc2)c2ccccc2N1Cc1ccccc1 ZINC000103346487 526947634 /nfs/dbraw/zinc/94/76/34/526947634.db2.gz SRJXEIZCWNCDEA-XDOYNYLZSA-N 0 0 391.452 2.916 10 30 GFEERN CC(C)[C@@H](O)CC(=O)N1CCN([C@H](C#N)c2ccc(Br)cc2)CC1 ZINC000125967178 551324546 /nfs/dbraw/zinc/32/45/46/551324546.db2.gz HQAPQSDGRGVTNY-SJORKVTESA-N 0 0 394.313 2.565 10 30 GFEERN CCn1cc(C2CCN(S(=O)(=O)c3ccc(C#N)cc3Cl)CC2)cn1 ZINC000183674178 552316437 /nfs/dbraw/zinc/31/64/37/552316437.db2.gz HXNYYYRFUUXGSN-UHFFFAOYSA-N 0 0 378.885 2.996 10 30 GFEERN C=CCN(CC=C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccco1 ZINC000005225059 570431698 /nfs/dbraw/zinc/43/16/98/570431698.db2.gz RNVLRKQWKZNIFC-QGOAFFKASA-N 0 0 390.421 2.997 10 30 GFEERN CC1=C(C)C[C@@]2(COS(C)(=O)=O)CCCC[C@]2(COS(C)(=O)=O)C1 ZINC000222343019 655422206 /nfs/dbraw/zinc/42/22/06/655422206.db2.gz QDWBYFIWPFIYFQ-HZPDHXFCSA-N 0 0 380.528 2.616 10 30 GFEERN C=CCN1C(=O)[N-]C(=O)/C(=C\c2ccc(-c3ccc(C(=O)OCC)cc3)o2)C1=O ZINC000001062754 206248987 /nfs/dbraw/zinc/24/89/87/206248987.db2.gz ZEZIBKVKMLBXNW-FOWTUZBSSA-N 0 0 394.383 2.771 10 30 GFEERN CC(=O)/C(=N/Nc1cccc([N+](=O)[O-])c1)Sc1nnnn1-c1ccccc1 ZINC000102460624 519353723 /nfs/dbraw/zinc/35/37/23/519353723.db2.gz SPYQBQFNVZYNKH-SDXDJHTJSA-N 0 0 383.393 2.677 10 30 GFEERN C[C@@H](NC(=O)c1ccco1)C(=O)N[C@H](C#N)c1cccc(Br)c1 ZINC000127803441 551344905 /nfs/dbraw/zinc/34/49/05/551344905.db2.gz CMDNIVNWXFHFHU-ZWNOBZJWSA-N 0 0 376.210 2.541 10 30 GFEERN Cc1csc([C@H]2CCCN(CCS(=O)(=O)c3cccc(C#N)c3)C2)n1 ZINC000128555330 551350422 /nfs/dbraw/zinc/35/04/22/551350422.db2.gz ONSYIWFJNDSMCN-INIZCTEOSA-N 0 0 375.519 2.977 10 30 GFEERN COC(=O)[C@@H]1C[C@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc(Cl)cc1C#N ZINC000178510996 552172095 /nfs/dbraw/zinc/17/20/95/552172095.db2.gz ADGGDNAXNCLTNR-UGFHNGPFSA-N 0 0 382.869 2.706 10 30 GFEERN Cc1csc([C@@H]2CN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)CCO2)n1 ZINC000193951553 553007825 /nfs/dbraw/zinc/00/78/25/553007825.db2.gz DIAAOQBYFCELAT-AWEZNQCLSA-N 0 0 383.882 2.739 10 30 GFEERN COC(=O)C[C@@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1ccccc1 ZINC000195416148 553047716 /nfs/dbraw/zinc/04/77/16/553047716.db2.gz MBCCEFYMBQKBAW-MRXNPFEDSA-N 0 0 378.837 2.794 10 30 GFEERN N#Cc1ccc(S(=O)(=O)NC[C@H]2CCCCN2Cc2ccccc2)s1 ZINC000379700134 563514340 /nfs/dbraw/zinc/51/43/40/563514340.db2.gz RLDGEXMUPLVWMY-MRXNPFEDSA-N 0 0 375.519 2.953 10 30 GFEERN C=C(Br)CNC(=O)NC[C@H](c1cccs1)N1CCO[C@@H](C)C1 ZINC000246801237 655430686 /nfs/dbraw/zinc/43/06/86/655430686.db2.gz JUZPHBVPGDYRPH-QWHCGFSZSA-N 0 0 388.331 2.718 10 30 GFEERN CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](CNc2cccc(Br)c2C#N)C1 ZINC000702767928 655521758 /nfs/dbraw/zinc/52/17/58/655521758.db2.gz KPJFNLHZCNLDKW-XHDPSFHLSA-N 0 0 396.285 2.960 10 30 GFEERN C/C(=N\NC(=S)NNC(=S)Nc1ccc(Cl)cc1)c1ccccn1 ZINC000013650670 206295265 /nfs/dbraw/zinc/29/52/65/206295265.db2.gz XEFYKEQDPVBEGM-VXLYETTFSA-N 0 0 378.914 2.825 10 30 GFEERN C=CCc1cccc(C=NNc2nnc(SCC(=O)NC(C)(C)C)[nH]2)c1O ZINC000005901148 206632159 /nfs/dbraw/zinc/63/21/59/206632159.db2.gz VNNUMLVSUQKOBE-VXLYETTFSA-N 0 0 388.497 2.692 10 30 GFEERN CC(C)(C)OC(=O)NCC1CCN(S(=O)(=O)Cc2ccccc2C#N)CC1 ZINC000095087907 208154680 /nfs/dbraw/zinc/15/46/80/208154680.db2.gz CMFOQOQUIXWLNL-UHFFFAOYSA-N 0 0 393.509 2.625 10 30 GFEERN Cn1c2nnc(Sc3ccc(C#N)cc3[N+](=O)[O-])n2c2ccccc2c1=O ZINC000012553344 221205351 /nfs/dbraw/zinc/20/53/51/221205351.db2.gz VXGNOCSWYUHYOK-UHFFFAOYSA-N 0 0 378.373 2.512 10 30 GFEERN COc1cc(C#N)ccc1S(=O)(=O)N1CCC[C@@H](c2nc(C)cs2)C1 ZINC000185794483 552370888 /nfs/dbraw/zinc/37/08/88/552370888.db2.gz MWVVPMHGTWWEHI-CQSZACIVSA-N 0 0 377.491 2.900 10 30 GFEERN CC(=O)C/N=C1\N=C(N(Cc2ccc3c(c2)OCO3)Cc2ccccn2)S1 ZINC000020161506 570245625 /nfs/dbraw/zinc/24/56/25/570245625.db2.gz YMOKDEGXPWYITG-DYTRJAOYSA-N 0 0 382.445 2.860 10 30 GFEERN Cc1nc(C[C@@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3C#N)C2)no1 ZINC000113944206 655216208 /nfs/dbraw/zinc/21/62/08/655216208.db2.gz ZGGXDJXSDIWTOK-LBPRGKRZSA-N 0 0 380.857 2.547 10 30 GFEERN C=C(Br)CNC(=O)N[C@@H]1CCC[C@@H]1CNC(=O)OC(C)(C)C ZINC000175960103 655229724 /nfs/dbraw/zinc/22/97/24/655229724.db2.gz QMHBGCGRBHITLO-VXGBXAGGSA-N 0 0 376.295 2.888 10 30 GFEERN C=CCNC(=O)/C(=C\c1ccc(OC(C)=O)c(OC)c1)NC(=O)c1ccccc1 ZINC000033388533 518880896 /nfs/dbraw/zinc/88/08/96/518880896.db2.gz OZQOPYNXBVBOLN-QGOAFFKASA-N 0 0 394.427 2.694 10 30 GFEERN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2cccc(OC)c2)nc1 ZINC000097991971 520798528 /nfs/dbraw/zinc/79/85/28/520798528.db2.gz CSTXHBOAFZKBEW-ZHZULCJRSA-N 0 0 376.482 2.957 10 30 GFEERN O=C(CN1CCN(CC(=O)c2ccc3c(c2)OCO3)CC1)Nc1ccccc1F ZINC000020766999 526768210 /nfs/dbraw/zinc/76/82/10/526768210.db2.gz LUFRXLDHWSLGQJ-UHFFFAOYSA-N 0 0 399.422 2.643 10 30 GFEERN Cc1cc(Br)c(S(=O)(=O)N[C@H](C)C#N)cc1Br ZINC000127303104 551339776 /nfs/dbraw/zinc/33/97/76/551339776.db2.gz HRSWWYMKAJKYHY-SSDOTTSWSA-N 0 0 382.077 2.710 10 30 GFEERN CCCS(=O)(=O)N1CCC[C@H]1C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000070707896 654993794 /nfs/dbraw/zinc/99/37/94/654993794.db2.gz PJOKVGYAMSVGHD-AWEZNQCLSA-N 0 0 381.523 2.641 10 30 GFEERN C[C@@H](NC(=O)CCNC(=O)C1N=CC=CC1=O)c1cccc(Br)c1 ZINC000114167634 655217899 /nfs/dbraw/zinc/21/78/99/655217899.db2.gz VTXPZRQBCQOQJX-QZAQEVDKSA-N 0 0 392.253 2.543 10 30 GFEERN CO[C@H]1C=C(OC(=O)c2ccccc2)C(=O)[C@H](COC(=O)c2ccccc2)O1 ZINC000002579192 206292114 /nfs/dbraw/zinc/29/21/14/206292114.db2.gz OHULVMOXKLLMJR-ZWKOTPCHSA-N 0 0 382.368 2.525 10 30 GFEERN CC(C)(C)OC(=O)NC[C@H]1CCCCN1S(=O)(=O)Cc1ccccc1C#N ZINC000095087459 208154635 /nfs/dbraw/zinc/15/46/35/208154635.db2.gz ZJMXEAWMSKNVRV-QGZVFWFLSA-N 0 0 393.509 2.767 10 30 GFEERN C=CCN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CCCC2)SC1=S ZINC000033444784 518830717 /nfs/dbraw/zinc/83/07/17/518830717.db2.gz ATGRBDLSTSMATH-WYMLVPIESA-N 0 0 398.513 2.682 10 30 GFEERN CCn1cc(C2CCN(S(=O)(=O)c3cc(C#N)ccc3Cl)CC2)cn1 ZINC000184804606 552344874 /nfs/dbraw/zinc/34/48/74/552344874.db2.gz FRYMLISPHHQEQB-UHFFFAOYSA-N 0 0 378.885 2.996 10 30 GFEERN Cc1ccc(O[C@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3C#N)C2)cn1 ZINC000328616172 563461563 /nfs/dbraw/zinc/46/15/63/563461563.db2.gz BKQLGARRDZOSBJ-INIZCTEOSA-N 0 0 377.853 2.757 10 30 GFEERN C[C@@H](NC(=O)CCNC(=O)C1N=CC=CC1=O)c1ccccc1Br ZINC000114161062 655217653 /nfs/dbraw/zinc/21/76/53/655217653.db2.gz RPDOHFKNNMJFSZ-QZAQEVDKSA-N 0 0 392.253 2.543 10 30 GFEERN C[C@H](C#N)S(=O)(=O)c1ccc(NS(=O)(=O)/C=C/c2ccccc2)cc1 ZINC000192130026 655402730 /nfs/dbraw/zinc/40/27/30/655402730.db2.gz BQVIENDKZMPXPB-GCZGRYASSA-N 0 0 376.459 2.785 10 30 GFEERN CC(C)(C)OC(=O)N1C[C@@H](O)[C@@H](CNc2ccc(C#N)cc2Br)C1 ZINC000702777063 655521761 /nfs/dbraw/zinc/52/17/61/655521761.db2.gz ASQGQGGFDZRWCY-SWLSCSKDSA-N 0 0 396.285 2.960 10 30 GFEERN CC(C)(C)OC(=O)N1C[C@H](O)[C@@H](CNc2ccc(C#N)cc2Br)C1 ZINC000702777064 655521770 /nfs/dbraw/zinc/52/17/70/655521770.db2.gz ASQGQGGFDZRWCY-WFASDCNBSA-N 0 0 396.285 2.960 10 30 GFEERN CCOc1ccc(S(=O)(=O)N/N=C(\C)c2ccc(OC)cc2OC)cc1 ZINC000005163879 521190755 /nfs/dbraw/zinc/19/07/55/521190755.db2.gz APIITCUEBWHVCT-CPNJWEJPSA-N 0 0 378.450 2.805 10 30 GFEERN C=CCN(C)C(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 ZINC000154148829 551468780 /nfs/dbraw/zinc/46/87/80/551468780.db2.gz SAUKNWZPJSZUEO-INIZCTEOSA-N 0 0 376.503 2.508 10 30 GFEERN CCc1nccn1[C@@H]1CCCN(S(=O)(=O)c2cccc(Cl)c2C#N)C1 ZINC000157732557 551542436 /nfs/dbraw/zinc/54/24/36/551542436.db2.gz HQIVSOODKNBPTB-CYBMUJFWSA-N 0 0 378.885 2.996 10 30 GFEERN CCc1nccn1[C@@H]1CCCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1 ZINC000184762786 552344003 /nfs/dbraw/zinc/34/40/03/552344003.db2.gz ZWUNXNPHORRKJP-CQSZACIVSA-N 0 0 378.885 2.996 10 30 GFEERN N#Cc1c(Cl)cccc1S(=O)(=O)N1C[C@@H](c2ccsc2)[C@H](CO)C1 ZINC000188876922 552457356 /nfs/dbraw/zinc/45/73/56/552457356.db2.gz KXQNLLSJRBTZJC-JSGCOSHPSA-N 0 0 382.894 2.670 10 30 GFEERN N#Cc1cc(Cl)ccc1N1CCN(S(=O)(=O)c2cccc(F)c2)CC1 ZINC000301146330 563394400 /nfs/dbraw/zinc/39/44/00/563394400.db2.gz GTLWXVLOJBTWOC-UHFFFAOYSA-N 0 0 379.844 2.862 10 30 GFEERN C#CCOC[C@@H](O)CN(Cc1ccc(F)cc1)Cc1cccc(OC)c1OC ZINC000036103796 570540721 /nfs/dbraw/zinc/54/07/21/570540721.db2.gz AHHSVNASTUBNPJ-FQEVSTJZSA-N 0 0 387.451 2.856 10 30 GFEERN C=C(Br)CNC(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)[C@H]1C ZINC000186458770 655369650 /nfs/dbraw/zinc/36/96/50/655369650.db2.gz DZVHBWIVPPXYDZ-RYUDHWBXSA-N 0 0 376.295 2.982 10 30 GFEERN CC(C)(C)OC(=O)N1C[C@H](O)[C@H](CNc2ccc(C#N)cc2Br)C1 ZINC000702777061 655521774 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Cc1cc(=O)[nH]c(NN=Cc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)n1 ZINC000013302440 526119319 /nfs/dbraw/zinc/11/93/19/526119319.db2.gz NBHNVCPYELMQGK-RGVLZGJSSA-N 0 0 393.359 2.652 10 30 GFEERN CCc1nccn1[C@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1 ZINC000183669697 552316369 /nfs/dbraw/zinc/31/63/69/552316369.db2.gz AVHDCULPRPOWNW-AWEZNQCLSA-N 0 0 378.885 2.996 10 30 GFEERN N#Cc1cc(Cl)ccc1S(=O)(=O)N1C[C@@H](CO)[C@@H](c2ccsc2)C1 ZINC000249423070 553143043 /nfs/dbraw/zinc/14/30/43/553143043.db2.gz DXVWSWHEFAYTQL-DZGCQCFKSA-N 0 0 382.894 2.670 10 30 GFEERN C=CCn1nnn(CN2CCO[C@@H](c3nc(C(C)(C)C)cs3)C2)c1=S ZINC000195296725 655419977 /nfs/dbraw/zinc/41/99/77/655419977.db2.gz QTPFFAAKDTUEOD-GFCCVEGCSA-N 0 0 380.543 2.780 10 30 GFEERN Cc1cc(-c2n[nH]c3c2CN(S(=O)(=O)c2cccc(C#N)c2)CC3)c(C)o1 ZINC000023580693 212106881 /nfs/dbraw/zinc/10/68/81/212106881.db2.gz VRPWNRUHHABIAZ-UHFFFAOYSA-N 0 0 382.445 2.905 10 30 GFEERN C#CCN(CC=C)Cc1cnc(S(=O)(=O)CC(C)C)n1Cc1ccccc1 ZINC000020910281 518258542 /nfs/dbraw/zinc/25/85/42/518258542.db2.gz AMYNZNWJSPWLIR-UHFFFAOYSA-N 0 0 385.533 2.982 10 30 GFEERN CCn1ccnc1COc1c(I)cc(C#N)cc1[N+](=O)[O-] ZINC000130924063 551370561 /nfs/dbraw/zinc/37/05/61/551370561.db2.gz MUHDHHXFKXMFHD-UHFFFAOYSA-N 0 0 398.160 2.866 10 30 GFEERN CCc1nccn1[C@H]1CCCN(S(=O)(=O)c2cc(C#N)ccc2Cl)C1 ZINC000184762808 552344163 /nfs/dbraw/zinc/34/41/63/552344163.db2.gz ZWUNXNPHORRKJP-AWEZNQCLSA-N 0 0 378.885 2.996 10 30 GFEERN CC(C#N)C(=O)[C@H]1CCCN(c2ccc(I)cc2)C1=O ZINC000536951594 565050641 /nfs/dbraw/zinc/05/06/41/565050641.db2.gz WWFKBVARXSTXIO-GXFFZTMASA-N 0 0 382.201 2.763 10 30 GFEERN COC(=O)C[C@H](NC(=O)c1ccc(C#N)cn1)c1cccc(Br)c1 ZINC000107460624 655121307 /nfs/dbraw/zinc/12/13/07/655121307.db2.gz ZSVNQBAAPRGWQF-HNNXBMFYSA-N 0 0 388.221 2.750 10 30 GFEERN CCc1nn(C)c(Cl)c1CN1CCN(c2ncc(C#N)cc2Cl)CC1 ZINC000114709626 655227525 /nfs/dbraw/zinc/22/75/25/655227525.db2.gz AEZAYEXCKWYEMV-UHFFFAOYSA-N 0 0 379.295 2.878 10 30 GFEERN C=CCN(CC(=O)N1CCc2sccc2[C@@H]1c1ccccc1)C(=O)COC ZINC000004780508 212080061 /nfs/dbraw/zinc/08/00/61/212080061.db2.gz AQNDSQSNXXSXCG-NRFANRHFSA-N 0 0 384.501 2.883 10 30 GFEERN CC(C)(C)c1nnc(N/N=C/c2ccc(OCc3ccccc3)cc2)n(N)c1=O ZINC000027525734 519120517 /nfs/dbraw/zinc/12/05/17/519120517.db2.gz BEAQIPGZNKKBCK-YDZHTSKRSA-N 0 0 392.463 2.675 10 30 GFEERN CCOC(=O)Cn1ncc([C@H](C#N)c2nc3ccccc3s2)c(Cl)c1=O ZINC000028114800 520920678 /nfs/dbraw/zinc/92/06/78/520920678.db2.gz ZGRIKAONGXAIFH-JTQLQIEISA-N 0 0 388.836 2.725 10 30 GFEERN COC(=O)[C@](O)(c1ccc(N(C)C(=O)O/N=C(/C)Cl)cc1)C(F)(F)F ZINC000095676409 524006995 /nfs/dbraw/zinc/00/69/95/524006995.db2.gz DBWBCXKDTBZQQT-OPCBQMRQSA-N 0 0 382.722 2.755 10 30 GFEERN Cc1nc(C[C@@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3C#N)C2)no1 ZINC000173114411 552078098 /nfs/dbraw/zinc/07/80/98/552078098.db2.gz SZQFHVOKZATITK-LBPRGKRZSA-N 0 0 380.857 2.547 10 30 GFEERN Cc1cc(Br)ccc1C(=O)N1CCC[C@@H](C(=O)N[C@H](C)C#N)C1 ZINC000173865239 552094654 /nfs/dbraw/zinc/09/46/54/552094654.db2.gz QLZULNGSFSXRLG-CHWSQXEVSA-N 0 0 378.270 2.638 10 30 GFEERN C[C@H](NCc1ccc(C#N)cc1Br)c1ccc(S(N)(=O)=O)cc1 ZINC000181560157 552260946 /nfs/dbraw/zinc/26/09/46/552260946.db2.gz WZCLDXLYUBGGHT-NSHDSACASA-N 0 0 394.294 2.819 10 30 GFEERN N#Cc1ccc(S(=O)(=O)N2C[C@@H](c3ccsc3)[C@H](CO)C2)cc1Cl ZINC000188874993 552457415 /nfs/dbraw/zinc/45/74/15/552457415.db2.gz ANEIZRXLWQJPKE-ZFWWWQNUSA-N 0 0 382.894 2.670 10 30 GFEERN O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1 ZINC000005091939 570428656 /nfs/dbraw/zinc/42/86/56/570428656.db2.gz CLJNOVYGQFYBJS-MKTPDOKDSA-N 0 0 377.356 2.996 10 30 GFEERN CCOCCCNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@@H]1c1cccc(Br)c1 ZINC000138505848 655043151 /nfs/dbraw/zinc/04/31/51/655043151.db2.gz CBQUKWSRDRZGEU-OWCLPIDISA-N 0 0 393.281 2.804 10 30 GFEERN COC(=O)c1cc(Br)ccc1-c1ccc(/C=N/n2cnnc2)o1 ZINC000001149048 212223641 /nfs/dbraw/zinc/22/36/41/212223641.db2.gz QYHXACLHTOYWSI-FBCYGCLPSA-N 0 0 375.182 2.969 10 30 GFEERN COCCOCc1cn(Cc2ccc(F)cc2)c2cnc(C(=O)N(C)O)cc12 ZINC000035859564 221833890 /nfs/dbraw/zinc/83/38/90/221833890.db2.gz SOCNLKDSYACLEQ-UHFFFAOYSA-N 0 0 387.411 2.848 10 30 GFEERN CCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)([O-])OCC[NH3+] ZINC000095635983 519984309 /nfs/dbraw/zinc/98/43/09/519984309.db2.gz IZDRGPDUDLWAGR-INIZCTEOSA-N 0 0 397.449 2.904 10 30 in-vitro GFEERN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N=NCc1cccs1 ZINC000005158319 527337730 /nfs/dbraw/zinc/33/77/30/527337730.db2.gz RBVSMCDAQXRLAQ-LFIBNONCSA-N 0 0 380.451 2.887 10 30 GFEERN N#CCCCCS(=O)(=O)N1C[C@H](O)C[C@H]1c1cccc(C(F)(F)F)c1 ZINC000157264781 551536046 /nfs/dbraw/zinc/53/60/46/551536046.db2.gz GSCMXRRDUVMYEB-CABCVRRESA-N 0 0 376.400 2.837 10 30 GFEERN CO[C@H]1C[C@H](c2nc(C)no2)N(Cc2ccc(C#N)cc2Br)C1 ZINC000189335431 552469095 /nfs/dbraw/zinc/46/90/95/552469095.db2.gz YZHSQCBSOWFZFC-DZGCQCFKSA-N 0 0 377.242 2.974 10 30 GFEERN Cc1csc([C@H]2CN(S(=O)(=O)c3cccc(Cl)c3C#N)CCO2)n1 ZINC000193947150 553007794 /nfs/dbraw/zinc/00/77/94/553007794.db2.gz WBXYDMFRQOZUCZ-CYBMUJFWSA-N 0 0 383.882 2.739 10 30 GFEERN Cc1ccc(S(=O)(=O)OCCOCCOCCOCc2ccccc2)cc1 ZINC000148105567 570478897 /nfs/dbraw/zinc/47/88/97/570478897.db2.gz SULYUXLJHONROP-UHFFFAOYSA-N 0 0 394.489 2.950 10 30 GFEERN C#CCOc1ccc(Br)cc1CN[C@H]1CCCn2nc(C)nc21 ZINC000177594108 655283173 /nfs/dbraw/zinc/28/31/73/655283173.db2.gz HRFVZPNQSLEIBK-HNNXBMFYSA-N 0 0 375.270 2.986 10 30 GFEERN C[C@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]2(C)[C@@H]1C(=O)CO ZINC000306121365 231044510 /nfs/dbraw/zinc/04/45/10/231044510.db2.gz GAKMQHDJQHZUTJ-STDPMLTOSA-N 0 0 376.468 2.637 10 30 GFEERN COC(=O)c1oc2c(c1C)/C(=N/NS(=O)(=O)c1ccc(C)cc1)CCC2 ZINC000040815319 205072287 /nfs/dbraw/zinc/07/22/87/205072287.db2.gz IZBKLCBMDDLQAC-XMHGGMMESA-N 0 0 376.434 2.702 10 30 GFEERN N#Cc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C(O)c2ccccc2)cc1 ZINC000028466970 206044343 /nfs/dbraw/zinc/04/43/43/206044343.db2.gz NYWHQALDXIKBLQ-VKJFTORMSA-N 0 0 389.333 2.662 10 30 GFEERN CCOC(=O)Cn1ncc([C@H](C#N)c2ccc3ccccc3n2)c(Cl)c1=O ZINC000028114789 520920969 /nfs/dbraw/zinc/92/09/69/520920969.db2.gz QZARWKHQIQORBA-ZDUSSCGKSA-N 0 0 382.807 2.663 10 30 GFEERN COC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccccc3C(=O)OC)c2C)C1=O ZINC000033459772 522870871 /nfs/dbraw/zinc/87/08/71/522870871.db2.gz QMRNXDPOQSOGCS-BOPFTXTBSA-N 0 0 394.427 2.841 10 30 GFEERN C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1Cl)c1ccc(S(C)(=O)=O)cc1 ZINC000183436216 552309134 /nfs/dbraw/zinc/30/91/34/552309134.db2.gz DYGLLMWWYWZVGS-LLVKDONJSA-N 0 0 398.893 2.655 10 30 GFEERN C#CCOC[C@H](O)CN(Cc1ccc(F)cc1)Cc1cccc(OC)c1OC ZINC000036103797 570540803 /nfs/dbraw/zinc/54/08/03/570540803.db2.gz AHHSVNASTUBNPJ-HXUWFJFHSA-N 0 0 387.451 2.856 10 30 GFEERN COC1=C[C@H](C)[C@@H]2C[C@@H]3O[C@H](O)C[C@@H]4C(C)=C(OC)C(=O)[C@H]([C@]2(C)C1=O)[C@@]34C ZINC000257384351 571859300 /nfs/dbraw/zinc/85/93/00/571859300.db2.gz BDQNCUODBJZKIY-LXECHXKFSA-N 0 0 390.476 2.611 10 30 endogenous,in-man GFEERN C[C@@H]1CCCCC1N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1 ZINC000005163867 204116654 /nfs/dbraw/zinc/11/66/54/204116654.db2.gz JWKQYFSIOACVFT-MIKWNVPKSA-N 0 0 396.469 2.594 10 30 GFEERN NS(=O)(=O)c1ccc(N=NCc2cccc(Cl)c2Cl)c([N+](=O)[O-])c1 ZINC000004934680 204094148 /nfs/dbraw/zinc/09/41/48/204094148.db2.gz UYAILWZABQKAAY-REZTVBANSA-N 0 0 389.220 2.995 10 30 GFEERN COc1ccc(NC(=O)[C@H]2CC(=O)N=C(NN=Cc3ccc(C)cc3)S2)cc1 ZINC000006190063 204169658 /nfs/dbraw/zinc/16/96/58/204169658.db2.gz KKARUTKRPYWFSU-KKJJZKEWSA-N 0 0 396.472 2.954 10 30 GFEERN N#Cc1cccc(N2CCC3(CCC(=O)N(CCc4cccnc4)C3)CC2)n1 ZINC000091848996 136177291 /nfs/dbraw/zinc/17/72/91/136177291.db2.gz FIGJDZGKSOAWQB-UHFFFAOYSA-N 0 0 375.476 2.800 10 30 GFEERN N#Cc1cc(S(=O)(=O)N2C[C@@H](c3ccsc3)[C@H](CO)C2)ccc1Cl ZINC000188871200 552457413 /nfs/dbraw/zinc/45/74/13/552457413.db2.gz XUMWFEAWGNNXNO-ZFWWWQNUSA-N 0 0 382.894 2.670 10 30 GFEERN C[C@H](NCc1cc(C#N)ccc1Br)c1ccc(S(N)(=O)=O)cc1 ZINC000191819619 552539437 /nfs/dbraw/zinc/53/94/37/552539437.db2.gz MMJOTXHFECWXDS-NSHDSACASA-N 0 0 394.294 2.819 10 30 GFEERN C[C@H](C#N)NC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1Cl ZINC000125727136 654801129 /nfs/dbraw/zinc/80/11/29/654801129.db2.gz YAFYWEVBKDZJGE-GFCCVEGCSA-N 0 0 377.853 2.807 10 30 GFEERN CCOCCCNC(=O)[C@H](C#N)C(=O)[C@@H]1C[C@@H]1c1cccc(Br)c1 ZINC000138505618 655043171 /nfs/dbraw/zinc/04/31/71/655043171.db2.gz CBQUKWSRDRZGEU-BZUAXINKSA-N 0 0 393.281 2.804 10 30 GFEERN N#CCCN(Cc1ccccn1)C[C@H](O)COc1cccc(Br)c1 ZINC000178384575 655302144 /nfs/dbraw/zinc/30/21/44/655302144.db2.gz BBYOFDOVQMHZBH-KRWDZBQOSA-N 0 0 390.281 3.000 10 30 GFEERN C#CCSCCNC(=O)N[C@@H](CC(=O)OC)c1cccc(Br)c1 ZINC000119654438 655310455 /nfs/dbraw/zinc/31/04/55/655310455.db2.gz XZQHVTJBXRMUOW-AWEZNQCLSA-N 0 0 399.310 2.719 10 30 GFEERN O=C(CN1C[C@@H]2CCS(=O)(=O)[C@@H]2C1)NCCc1cccc(Cl)c1Cl ZINC000329198001 655387639 /nfs/dbraw/zinc/38/76/39/655387639.db2.gz VMPHQSODYOVDIV-GXTWGEPZSA-N 0 0 391.320 2.611 10 30 GFEERN COc1ccc(S(=O)(=O)N/N=C/c2ccc(Cl)c([N+](=O)[O-])c2)cc1OC ZINC000020259202 204708032 /nfs/dbraw/zinc/70/80/32/204708032.db2.gz UKIDIZRLHHRJLE-RQZCQDPDSA-N 0 0 399.812 2.578 10 30 GFEERN C=CCNC(=O)c1oc2c(c1C)/C(=N/NS(=O)(=O)c1ccccc1)CCC2 ZINC000040815023 205072550 /nfs/dbraw/zinc/07/25/50/205072550.db2.gz SAOQTMLMJKGTIT-RCCKNPSSSA-N 0 0 387.461 2.523 10 30 GFEERN Cc1c(C(=O)Nc2ccc(Cl)cn2)oc2c1/C(=N/NC(N)=S)CCC2 ZINC000040824542 205073055 /nfs/dbraw/zinc/07/30/55/205073055.db2.gz JIOGEYPTNSSOSA-UFFVCSGVSA-N 0 0 377.857 2.762 10 30 GFEERN CN([C@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ccc(C#N)cc1 ZINC000095074435 205435921 /nfs/dbraw/zinc/43/59/21/205435921.db2.gz QKHDHSBTYMOBHR-KRWDZBQOSA-N 0 0 393.509 2.719 10 30 GFEERN COc1cccc(/C=c2/sc(=C(C#N)C#N)n(-c3ccc(Cl)cc3)c2=O)c1 ZINC000097993610 206123952 /nfs/dbraw/zinc/12/39/52/206123952.db2.gz ZVUOHJYJCUYYLA-VCHYOVAHSA-N 0 0 393.855 2.588 10 30 GFEERN COc1ccc(OCC[C@@H]2[C@H](C(Cl)(Cl)Cl)OS2(=O)=O)cc1 ZINC000141199142 551393899 /nfs/dbraw/zinc/39/38/99/551393899.db2.gz OXCBEXLQZJGXOM-GHMZBOCLSA-N 0 0 375.657 2.932 10 30 GFEERN Cc1nc(C[C@H]2CCCN(S(=O)(=O)c3ccc(C#N)c(Cl)c3)C2)no1 ZINC000171429345 551655585 /nfs/dbraw/zinc/65/55/85/551655585.db2.gz ZAUIZRPKQFKSJY-GFCCVEGCSA-N 0 0 380.857 2.547 10 30 GFEERN CCOC(=O)[C@H](NS(=O)(=O)c1ccc(C#N)cc1)c1ccc(Cl)cc1 ZINC000192990065 552979788 /nfs/dbraw/zinc/97/97/88/552979788.db2.gz JXVDADVSDIEYDU-MRXNPFEDSA-N 0 0 378.837 2.794 10 30 GFEERN CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@@]1(CO)c1ccccc1 ZINC000095571779 570396372 /nfs/dbraw/zinc/39/63/72/570396372.db2.gz VAJGULUVTFDTAS-GOSISDBHSA-N 0 0 389.333 2.863 10 30 GFEERN CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc([N+](=O)[O-])cc2)nc1 ZINC000005166974 204116533 /nfs/dbraw/zinc/11/65/33/204116533.db2.gz IWFTVMBUCYERHE-CPNJWEJPSA-N 0 0 391.453 2.856 10 30 GFEERN CCOc1ccc(S(=O)(=O)N/N=C/C=C/c2ccccc2[N+](=O)[O-])cc1 ZINC000003226824 521191180 /nfs/dbraw/zinc/19/11/80/521191180.db2.gz BLPVBQVNEKDBHH-DPVSVIHHSA-N 0 0 375.406 2.971 10 30 GFEERN O=C(CSc1nnc(NN=Cc2ccco2)[nH]1)NCc1cccc(Cl)c1 ZINC000006331089 527084686 /nfs/dbraw/zinc/08/46/86/527084686.db2.gz POVOPXXZODJZOR-DJKKODMXSA-N 0 0 390.856 2.906 10 30 GFEERN Cc1csc([C@@H]2CN(S(=O)(=O)c3ccc(Cl)c(C#N)c3)CCO2)n1 ZINC000193949355 553007558 /nfs/dbraw/zinc/00/75/58/553007558.db2.gz HILHPMUJHKOJNI-AWEZNQCLSA-N 0 0 383.882 2.739 10 30 GFEERN Cc1csc([C@H]2CN(S(=O)(=O)c3ccc(Cl)c(C#N)c3)CCO2)n1 ZINC000193949367 553007769 /nfs/dbraw/zinc/00/77/69/553007769.db2.gz HILHPMUJHKOJNI-CQSZACIVSA-N 0 0 383.882 2.739 10 30 GFEERN C=CCSCCNC(=O)[C@@H]1CSCN1C(=O)c1c[nH]c2ccccc21 ZINC000194475032 553022118 /nfs/dbraw/zinc/02/21/18/553022118.db2.gz CZXYAHZONGTTKE-INIZCTEOSA-N 0 0 375.519 2.718 10 30 GFEERN Cc1csc([C@@H]2CN(CC(=O)Nc3ccc(C#N)c(Cl)c3)CCO2)n1 ZINC000195393930 553047126 /nfs/dbraw/zinc/04/71/26/553047126.db2.gz JPCZSRYZAFPNOU-HNNXBMFYSA-N 0 0 376.869 2.989 10 30 GFEERN COC1=C[C@@H](C)[C@@H]2C[C@H]3OC(=O)C[C@H]4C(C)=C(OC)C(=O)[C@H]([C@@]34C)[C@@]2(C)C1=O ZINC000003978634 560192802 /nfs/dbraw/zinc/19/28/02/560192802.db2.gz IOSXSVZRTUWBHC-LXLSUDKSSA-N 0 0 388.460 2.819 10 30 in-vitro GFEERN CC(C)c1ccc(C(=O)N2CCOC3(CN(c4ccc(C#N)cn4)C3)C2)cc1 ZINC000521398246 570457717 /nfs/dbraw/zinc/45/77/17/570457717.db2.gz GQJONPFBHXYQQR-UHFFFAOYSA-N 0 0 376.460 2.808 10 30 GFEERN C=C(Br)CNC(=O)N1C[C@@H]2CC[C@H](NC(=O)OC(C)(C)C)[C@H]2C1 ZINC000183237979 655349931 /nfs/dbraw/zinc/34/99/31/655349931.db2.gz ZBUFGYURXLULAB-AVGNSLFASA-N 0 0 388.306 2.840 10 30 GFEERN C=C(Br)CNC(=O)N1C[C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)[C@H]2C1 ZINC000183237960 655349936 /nfs/dbraw/zinc/34/99/36/655349936.db2.gz ZBUFGYURXLULAB-RWMBFGLXSA-N 0 0 388.306 2.840 10 30 GFEERN CSCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c2ccc(-c2cccc(C#N)c2)c1=O ZINC000005413568 205769429 /nfs/dbraw/zinc/76/94/29/205769429.db2.gz GUAWCQMMNVWAOK-DOTOQJQBSA-N 0 0 379.485 2.696 10 30 GFEERN C=CCn1c2ccccc2n(CCC(=O)NCCC2=CCCCC2)c(=O)c1=O ZINC000033272457 519263844 /nfs/dbraw/zinc/26/38/44/519263844.db2.gz GFSNJZZXLLVBQD-UHFFFAOYSA-N 0 0 381.476 2.746 10 30 GFEERN CCCOc1ccc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)c(O)c1 ZINC000004962426 520323283 /nfs/dbraw/zinc/32/32/83/520323283.db2.gz XUKHMMAZCOYVDC-WOJGMQOQSA-N 0 0 393.421 2.710 10 30 GFEERN CCc1nccn1[C@@H]1CCCN(S(=O)(=O)c2ccc(C#N)cc2Cl)C1 ZINC000183669673 552316444 /nfs/dbraw/zinc/31/64/44/552316444.db2.gz AVHDCULPRPOWNW-CQSZACIVSA-N 0 0 378.885 2.996 10 30 GFEERN CC[C@H](C#N)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1Br ZINC000135593244 655021957 /nfs/dbraw/zinc/02/19/57/655021957.db2.gz CLUSIHKXLCYYGN-SSDOTTSWSA-N 0 0 387.177 2.928 10 30 GFEERN C[C@H](NC(=O)CCNC(=O)C1N=CC=CC1=O)c1ccccc1Br ZINC000114161061 655217706 /nfs/dbraw/zinc/21/77/06/655217706.db2.gz RPDOHFKNNMJFSZ-JCNXWTJJSA-N 0 0 392.253 2.543 10 30 GFEERN CC(C)(C)OC(=O)N1C[C@@H](CNc2cccc(Br)c2C#N)[C@H](O)C1 ZINC000702767925 655521753 /nfs/dbraw/zinc/52/17/53/655521753.db2.gz KPJFNLHZCNLDKW-IAQYHMDHSA-N 0 0 396.285 2.960 10 30 GFEERN CC(C)(C)OC(=O)N1C[C@H](O)[C@H](CNc2cccc(Br)c2C#N)C1 ZINC000702767924 655521775 /nfs/dbraw/zinc/52/17/75/655521775.db2.gz KPJFNLHZCNLDKW-ABAIWWIYSA-N 0 0 396.285 2.960 10 30 GFEERN C[C@H]1CCCCC1N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ZINC000005163357 204116567 /nfs/dbraw/zinc/11/65/67/204116567.db2.gz HYZXLHUJEMPIGS-BWVAZPDUSA-N 0 0 396.469 2.594 10 30 GFEERN C=CCn1nc(C(=O)[O-])c2c1CC[C@H]([NH2+]Cc1ccc3c(c1)OCCCO3)C2 ZINC000067459009 204832508 /nfs/dbraw/zinc/83/25/08/204832508.db2.gz FTLIXIQUQVSZOR-HNNXBMFYSA-N 0 0 383.448 2.576 10 30 GFEERN O=C(CCCC1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1)NO ZINC000036475749 205018239 /nfs/dbraw/zinc/01/82/39/205018239.db2.gz XHWFWAWCHFDPAQ-UHFFFAOYSA-N 0 0 376.478 2.916 10 30 GFEERN Cc1c(C(=O)Nc2cccc3ncccc32)oc2c1C(=NNC(=N)N)CCC2 ZINC000040825017 205072838 /nfs/dbraw/zinc/07/28/38/205072838.db2.gz QRAPINCHVWZQGF-MFKUBSTISA-N 0 0 376.420 2.912 10 30 GFEERN COc1ccc(CCNC(C)=C2C(=O)O[C@H](c3ccccc3)C2=O)cc1OC ZINC000102845019 523943090 /nfs/dbraw/zinc/94/30/90/523943090.db2.gz GJLVQGPMCXGWJD-CKNGIZQFSA-N 0 0 381.428 2.977 10 30 GFEERN CCn1cc(C2CCN(S(=O)(=O)c3ccc(Cl)cc3C#N)CC2)cn1 ZINC000157801529 551542667 /nfs/dbraw/zinc/54/26/67/551542667.db2.gz CWAGQCKTWAEBIN-UHFFFAOYSA-N 0 0 378.885 2.996 10 30 GFEERN Cc1ccc(O[C@@H]2CCN(S(=O)(=O)c3cc(Cl)ccc3C#N)C2)cn1 ZINC000328627710 563461665 /nfs/dbraw/zinc/46/16/65/563461665.db2.gz MZAJUISBEOJUIJ-MRXNPFEDSA-N 0 0 377.853 2.757 10 30 GFEERN CCc1nn(C)c(Cl)c1CN1CCN(C(=O)c2sccc2C#N)CC1 ZINC000109666863 655150163 /nfs/dbraw/zinc/15/01/63/655150163.db2.gz HUVRSXOKTXWYNV-UHFFFAOYSA-N 0 0 377.901 2.527 10 30 GFEERN CCOc1ccccc1C(=O)N=C(Nc1ccccc1OC)N1CCN(C)CC1 ZINC000033251316 230919217 /nfs/dbraw/zinc/91/92/17/230919217.db2.gz GXOAZQNPMJEQOC-UHFFFAOYSA-N 0 0 396.491 2.950 10 30 GFEERN Cc1c(C(=O)Nc2nc3ccccc3s2)oc2c1C(=NNC(=N)N)CCC2 ZINC000040824867 205072846 /nfs/dbraw/zinc/07/28/46/205072846.db2.gz SZMIWVFPKNEEMI-FOKLQQMPSA-N 0 0 382.449 2.973 10 30 GFEERN O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1N=NCc1ccccc1F ZINC000005158421 527338652 /nfs/dbraw/zinc/33/86/52/527338652.db2.gz RTPIXQQZFVDQRO-XDHOZWIPSA-N 0 0 392.412 2.964 10 30 GFEERN C[C@H](C#N)NC(=O)c1cn(-c2ccc(Br)cc2C(F)(F)F)nn1 ZINC000179820917 552203816 /nfs/dbraw/zinc/20/38/16/552203816.db2.gz HZEWCLQMOZYUIG-SSDOTTSWSA-N 0 0 388.147 2.690 10 30 GFEERN COC(=O)C[C@H](NC(=O)c1c[nH]c(C#N)c1)c1cccc(Br)c1 ZINC000181245858 552251284 /nfs/dbraw/zinc/25/12/84/552251284.db2.gz OMRGIMITECAIHX-AWEZNQCLSA-N 0 0 376.210 2.683 10 30 GFEERN Cc1csc([C@H]2CN(S(=O)(=O)c3ccc(C#N)cc3Cl)CCO2)n1 ZINC000193943536 553007826 /nfs/dbraw/zinc/00/78/26/553007826.db2.gz ZXRNESFBVURNDZ-CYBMUJFWSA-N 0 0 383.882 2.739 10 30 GFEERN N#Cc1cc(Br)cc(S(=O)(=O)N2CC[C@]3(O)CCCC[C@H]3C2)c1 ZINC000246894897 553115099 /nfs/dbraw/zinc/11/50/99/553115099.db2.gz FOBYZVQJYGFZQI-XJKSGUPXSA-N 0 0 399.310 2.636 10 30 GFEERN CC(C#N)C(=O)[C@@H]1CCCN(c2ccc(I)cc2)C1=O ZINC000536951595 565050427 /nfs/dbraw/zinc/05/04/27/565050427.db2.gz WWFKBVARXSTXIO-MFKMUULPSA-N 0 0 382.201 2.763 10 30 GFEERN C[C@H](C#N)NC(=O)c1ccc(NS(=O)(=O)c2ccc(F)c(Cl)c2)cc1 ZINC000125915053 654805113 /nfs/dbraw/zinc/80/51/13/654805113.db2.gz UTFGACBKFBZAJW-SNVBAGLBSA-N 0 0 381.816 2.922 10 30 GFEERN N#C[C@H](C(=O)Nc1ccccn1)C(=O)[C@H]1COc2ccc(Br)cc21 ZINC000137227433 655038829 /nfs/dbraw/zinc/03/88/29/655038829.db2.gz MHSVPEWXYPEWKL-STQMWFEESA-N 0 0 386.205 2.668 10 30 GFEERN C=C[C@]1(C)C[C@H](OC(=O)CO)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@H]1O ZINC000096904418 203833835 /nfs/dbraw/zinc/83/38/35/203833835.db2.gz ZRZNJUXESFHSIO-JTHSUCHRSA-N 0 0 378.509 2.885 10 30 GFEERN Cc1c(C(=O)Nc2cccc3cccnc32)oc2c1C(=NNC(=N)N)CCC2 ZINC000040825015 205072201 /nfs/dbraw/zinc/07/22/01/205072201.db2.gz YGBLLSAUOJOCOJ-DHRITJCHSA-N 0 0 376.420 2.912 10 30 GFEERN CC(C)(C)OC(=O)N1CC(C#N)(c2ncccc2I)C1 ZINC000095643245 518797390 /nfs/dbraw/zinc/79/73/90/518797390.db2.gz JOEXGIVTFJPKIZ-UHFFFAOYSA-N 0 0 385.205 2.698 10 30 GFEERN C=CCn1c(=O)c2c(ncn2Cc2ccc(F)cc2)n(-c2ccc(F)cc2)c1=O ZINC000037557695 519156426 /nfs/dbraw/zinc/15/64/26/519156426.db2.gz NQJPBQZTIZDIDX-UHFFFAOYSA-N 0 0 394.381 2.861 10 30 GFEERN O=C(NCc1nnc2n1CCC2)[C@H]1CCO[C@@H]1c1ccnn1-c1ccc(F)cc1 ZINC000328604893 527585880 /nfs/dbraw/zinc/58/58/80/527585880.db2.gz LSDFYMTXLLZNCB-KXBFYZLASA-N 0 0 396.426 2.783 10 30 GFEERN CCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N\C(=O)c1ccccc1 ZINC000002411928 208502153 /nfs/dbraw/zinc/50/21/53/208502153.db2.gz CJJGTAUGQSRUIH-LHLOQNFPSA-N 0 0 397.438 2.980 10 30 GFEERN CN1CCN(c2ccc([N+](=O)[O-])cc2C(=O)n2cc(C#N)c3ccccc32)CC1 ZINC000226362872 136192833 /nfs/dbraw/zinc/19/28/33/136192833.db2.gz ZEUKJKGQFUIDNS-UHFFFAOYSA-N 0 0 389.415 2.861 10 30 GFEERN C=C[C@@]1(C)C[C@H](OC(=O)CO)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@@H]2C)[C@@H](C)[C@@H]1O ZINC000169298933 222531500 /nfs/dbraw/zinc/53/15/00/222531500.db2.gz ZRZNJUXESFHSIO-YQNVKYKWSA-N 0 0 378.509 2.885 10 30 GFEERN CCOCCOC(=NC(=O)c1ccccc1F)NCc1ccc2c(c1)OCO2 ZINC000004585987 519971872 /nfs/dbraw/zinc/97/18/72/519971872.db2.gz ACBCASUOUWKJFL-UHFFFAOYSA-N 0 0 388.395 2.894 10 30 GFEERN C[C@H](NC(=O)CNC(=O)c1ccc(C#N)cc1)c1cccc(Br)c1 ZINC000171110216 551647183 /nfs/dbraw/zinc/64/71/83/551647183.db2.gz YEPHIRKZBKTANN-LBPRGKRZSA-N 0 0 386.249 2.928 10 30 GFEERN CCc1nc(C2(NS(=O)(=O)c3cc(C#N)ccc3Cl)CCCC2)no1 ZINC000185032730 552351649 /nfs/dbraw/zinc/35/16/49/552351649.db2.gz GFOXLQRUUKNQKS-UHFFFAOYSA-N 0 0 380.857 2.905 10 30 GFEERN N#Cc1ccc(S(=O)(=O)N2C[C@@H](c3ccsc3)[C@H](CO)C2)c(Cl)c1 ZINC000188870906 552457577 /nfs/dbraw/zinc/45/75/77/552457577.db2.gz QSGXWGPEMAZKCK-KBPBESRZSA-N 0 0 382.894 2.670 10 30 GFEERN C=C(Br)CNC(=O)N1CCCC[C@@H]1CNC(=O)OC(C)(C)C ZINC000183551418 655352214 /nfs/dbraw/zinc/35/22/14/655352214.db2.gz PREFIHYTUQKTMK-GFCCVEGCSA-N 0 0 376.295 2.984 10 30 GFEERN C/C(=N\NC(=S)NNC(=S)Nc1cccc(Cl)c1)c1ccccn1 ZINC000013650669 206294917 /nfs/dbraw/zinc/29/49/17/206294917.db2.gz DKEXNTQPKKSBOD-VXLYETTFSA-N 0 0 378.914 2.825 10 30 GFEERN C=CCn1nc(C(=O)[O-])c2c1CC[C@@H]([NH2+]Cc1ccc3c(c1)OCCCO3)C2 ZINC000067459006 222146700 /nfs/dbraw/zinc/14/67/00/222146700.db2.gz FTLIXIQUQVSZOR-OAHLLOKOSA-N 0 0 383.448 2.576 10 30 GFEERN C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)c3cccc(F)c3)CC2)C1=O ZINC000011783363 518602672 /nfs/dbraw/zinc/60/26/72/518602672.db2.gz SXRWQXKEENRNER-OAQYLSRUSA-N 0 0 387.455 2.955 10 30 GFEERN C=CCN1C[C@H](C(=O)N2CCC(CO)(Cc3ccccc3Cl)CC2)CC1=O ZINC000019841824 518872882 /nfs/dbraw/zinc/87/28/82/518872882.db2.gz GXLKSOKWWFZPNC-QGZVFWFLSA-N 0 0 390.911 2.518 10 30 GFEERN CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1 ZINC000020028912 520500104 /nfs/dbraw/zinc/50/01/04/520500104.db2.gz KTYPRPUOVCQBAI-SDDDUWNISA-N 0 0 399.443 2.568 10 30 GFEERN CCOC(=O)Cn1ncc([C@@H](C#N)c2ccc3ccccc3n2)c(Cl)c1=O ZINC000028114782 520920392 /nfs/dbraw/zinc/92/03/92/520920392.db2.gz QZARWKHQIQORBA-CYBMUJFWSA-N 0 0 382.807 2.663 10 30 GFEERN CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@H](C)[C@H]1CCCO1 ZINC000031285524 551129099 /nfs/dbraw/zinc/12/90/99/551129099.db2.gz CNNIUIGTQAENEW-BXUZGUMPSA-N 0 0 397.269 2.782 10 30 GFEERN N#Cc1cc(Cl)ccc1S(=O)(=O)N1C[C@H](CO)[C@H](c2ccsc2)C1 ZINC000188882065 552457375 /nfs/dbraw/zinc/45/73/75/552457375.db2.gz DXVWSWHEFAYTQL-HIFRSBDPSA-N 0 0 382.894 2.670 10 30 GFEERN C[C@H](C#N)NC(=O)[C@@H]1CCCCN1C(=O)c1ccc(Br)c(F)c1 ZINC000173281498 655167189 /nfs/dbraw/zinc/16/71/89/655167189.db2.gz RAAKVQZYYWXGHX-YGRLFVJLSA-N 0 0 382.233 2.611 10 30 GFEERN C/N=C1/S/C(=C\c2ccc(N3CCOCC3)c(Br)c2)C(=O)N1C ZINC000223210269 655422269 /nfs/dbraw/zinc/42/22/69/655422269.db2.gz KLOBSGKNVJGBOD-CBFHDUEPSA-N 0 0 396.310 2.818 10 30 GFEERN C[C@H](C#N)NC(=O)c1cc(Br)ccc1I ZINC000068925206 551194047 /nfs/dbraw/zinc/19/40/47/551194047.db2.gz OYUGLLUXAJALDM-ZCFIWIBFSA-N 0 0 378.995 2.696 10 30 GFEERN C=C(C)COCCNC(=O)N[C@@H](CC(=O)OC)c1cccc(Br)c1 ZINC000128721360 551351274 /nfs/dbraw/zinc/35/12/74/551351274.db2.gz QCKBMUCBAKSKDE-HNNXBMFYSA-N 0 0 399.285 2.945 10 30 GFEERN COC(=O)C[C@H](NC(=O)c1cc(C#N)c[nH]1)c1cccc(Br)c1 ZINC000175405776 552121395 /nfs/dbraw/zinc/12/13/95/552121395.db2.gz KZPQDZWWZUSFKJ-ZDUSSCGKSA-N 0 0 376.210 2.683 10 30 GFEERN COC(=O)C[C@@H](NS(=O)(=O)c1cc(C#N)ccc1Cl)c1ccccc1 ZINC000186158102 552380466 /nfs/dbraw/zinc/38/04/66/552380466.db2.gz SIBZLJNWVRURCB-OAHLLOKOSA-N 0 0 378.837 2.794 10 30 GFEERN CC(C)c1nnc(CS(=O)(=O)Cc2cc(C#N)ccc2Br)n1C ZINC000191618845 552533489 /nfs/dbraw/zinc/53/34/89/552533489.db2.gz WPVNKSPJPYZUNZ-UHFFFAOYSA-N 0 0 397.298 2.688 10 30 GFEERN C=C(Br)CNC(=O)N1CCCC[C@H]1CNC(=O)OC(C)(C)C ZINC000183551399 655352212 /nfs/dbraw/zinc/35/22/12/655352212.db2.gz PREFIHYTUQKTMK-LBPRGKRZSA-N 0 0 376.295 2.984 10 30 GFEERN CC1=C(C)C[C@]2(COS(C)(=O)=O)CCCC[C@@]2(COS(C)(=O)=O)C1 ZINC000222342959 655422191 /nfs/dbraw/zinc/42/21/91/655422191.db2.gz QDWBYFIWPFIYFQ-HOTGVXAUSA-N 0 0 380.528 2.616 10 30 GFEERN C[C@@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@H]1C(=O)CO ZINC000306121999 231044489 /nfs/dbraw/zinc/04/44/89/231044489.db2.gz OGPWIDANBSLJPC-GPCWALMISA-N 0 0 394.458 2.729 10 30 GFEERN C=CCNc1nc2ccccn2c(=O)c1/C=C1/SC(=S)N(C(C)C)C1=O ZINC000035363077 206256420 /nfs/dbraw/zinc/25/64/20/206256420.db2.gz DOOVOTZNMCHFTN-JLHYYAGUSA-N 0 0 386.502 2.902 10 30 GFEERN CC(C)(C#N)c1ccccc1CN(Cc1cn2c(n1)CCCC2)S(C)(=O)=O ZINC000328636462 518508116 /nfs/dbraw/zinc/50/81/16/518508116.db2.gz VMHQZVQCPOKGGO-UHFFFAOYSA-N 0 0 386.521 2.982 10 30 GFEERN CC(C)(C)c1ccc(CN=Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc1 ZINC000005019811 519012678 /nfs/dbraw/zinc/01/26/78/519012678.db2.gz DDZFJWWLECTKKB-YBFXNURJSA-N 0 0 376.438 2.986 10 30 GFEERN CN(C)/C=C(/C(=O)C(Cl)(Cl)Cl)c1nnnn1-c1ccc(F)cc1 ZINC000033695476 523968015 /nfs/dbraw/zinc/96/80/15/523968015.db2.gz NYTQLUGUBBLIPV-YFHOEESVSA-N 0 0 378.622 2.643 10 30 GFEERN CCc1nc(C2(NS(=O)(=O)c3ccc(C#N)c(Cl)c3)CCCC2)no1 ZINC000177606309 552155752 /nfs/dbraw/zinc/15/57/52/552155752.db2.gz QFMYUNNKEUYORD-UHFFFAOYSA-N 0 0 380.857 2.905 10 30 GFEERN CN(CC(=O)Nc1ccccc1Br)c1ccc([N+](=O)[O-])c(C#N)n1 ZINC000302747097 563428899 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CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1 ZINC000138087993 570485443 /nfs/dbraw/zinc/48/54/43/570485443.db2.gz WIWVEAVQFAAUJS-XIWSCHCOSA-N 0 0 387.432 2.764 10 30 GFEERN C=C(Br)CNC(=O)NC[C@@H](c1cccs1)N1CCO[C@@H](C)C1 ZINC000178609243 655305895 /nfs/dbraw/zinc/30/58/95/655305895.db2.gz JUZPHBVPGDYRPH-STQMWFEESA-N 0 0 388.331 2.718 10 30 GFEERN CC(C)(C)OC(=O)N1C[C@@H](CNc2ccc(Br)cc2C#N)[C@H](O)C1 ZINC000702769172 655521771 /nfs/dbraw/zinc/52/17/71/655521771.db2.gz OGBZOEXIIIZZOD-IUODEOHRSA-N 0 0 396.285 2.960 10 30 GFEERN COC(=O)CCC/C=C\C[C@@H]1[C@@H](C=O)[C@H](O[C@H]2CCCCO2)C[C@@H]1OC(C)=O ZINC000022002528 522951814 /nfs/dbraw/zinc/95/18/14/522951814.db2.gz IFRGKGVYYRVIFV-RTRSNPJGSA-N 0 0 396.480 2.955 10 30 GFEERN C[C@H](C#N)NC(=O)c1ccc(Cl)c(NS(=O)(=O)c2ccc(F)cc2)c1 ZINC000068925648 551194057 /nfs/dbraw/zinc/19/40/57/551194057.db2.gz FNIZWIUELNOXST-SNVBAGLBSA-N 0 0 381.816 2.922 10 30 GFEERN Cc1nc(C[C@H]2CCCN(S(=O)(=O)c3cc(C#N)ccc3Cl)C2)no1 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C[C@@H](O)c1cc2n(n1)CCCN(C(=O)CC1=C(c3ccccc3)CCC1=O)C2 ZINC000219834066 533864842 /nfs/dbraw/zinc/86/48/42/533864842.db2.gz QWMWZBAQMZDVCW-OAHLLOKOSA-N 0 0 379.460 2.876 10 30 GFEERN C[C@@H](O)CN1C(=O)[C@@H](CC(=O)NCc2ccccc2)S/C1=N\c1ccccc1 ZINC000017084595 525787051 /nfs/dbraw/zinc/78/70/51/525787051.db2.gz HXCCXXOHKBKLCD-DLUAUQDASA-N 0 0 397.500 2.705 10 30 GFEERN Cn1cc([C@@H]2CCCN2S(=O)(=O)c2cc(Br)cc(C#N)c2)cn1 ZINC000153986052 551464501 /nfs/dbraw/zinc/46/45/01/551464501.db2.gz LRSQTUVOFCXFJP-HNNXBMFYSA-N 0 0 395.282 2.580 10 30 GFEERN COC(=O)C[C@H](NS(=O)(=O)c1ccc(C#N)c(Cl)c1)c1ccccc1 ZINC000195416144 553047877 /nfs/dbraw/zinc/04/78/77/553047877.db2.gz MBCCEFYMBQKBAW-INIZCTEOSA-N 0 0 378.837 2.794 10 30 GFEERN CS(=O)(=O)CC1(CNc2ccc(C#N)c(C(F)(F)F)c2)CCOCC1 ZINC000301851154 563414286 /nfs/dbraw/zinc/41/42/86/563414286.db2.gz WWBSARGJWAOMTB-UHFFFAOYSA-N 0 0 376.400 2.830 10 30 GFEERN C[C@H](NC(=O)CCNC(=O)C1N=CC=CC1=O)c1cccc(Br)c1 ZINC000172048467 655156213 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CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccncc2)c([N+](=O)[O-])c1 ZINC000005781374 520798492 /nfs/dbraw/zinc/79/84/92/520798492.db2.gz ODLFMGVWAANXIR-CPNJWEJPSA-N 0 0 391.453 2.856 10 30 GFEERN COC(=O)[C@@](O)(c1ccc(N(C)C(=O)O/N=C(/C)Cl)cc1)C(F)(F)F ZINC000095676410 523827533 /nfs/dbraw/zinc/82/75/33/523827533.db2.gz DBWBCXKDTBZQQT-YPPWBJDHSA-N 0 0 382.722 2.755 10 30 GFEERN O=C(C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1ccccn1)c1ccccc1 ZINC000102909074 526951837 /nfs/dbraw/zinc/95/18/37/526951837.db2.gz MJJDQJSDCTVEEK-HQMFNGAOSA-N 0 0 388.427 2.790 10 30 GFEERN N#Cc1cc(Br)cc(S(=O)(=O)N2CC[C@]3(O)CCCC[C@@H]3C2)c1 ZINC000122803092 551302081 /nfs/dbraw/zinc/30/20/81/551302081.db2.gz FOBYZVQJYGFZQI-CZUORRHYSA-N 0 0 399.310 2.636 10 30 GFEERN C[C@H](C#N)NC(=O)c1nnn(-c2ccc(Br)cc2)c1C(F)(F)F ZINC000125161245 551319952 /nfs/dbraw/zinc/31/99/52/551319952.db2.gz IILUIOAQDZDGRJ-SSDOTTSWSA-N 0 0 388.147 2.690 10 30 GFEERN C[C@H](C#N)NC(=O)Cc1ccc(NC(=O)c2ccc(Br)o2)cc1 ZINC000125262969 551321129 /nfs/dbraw/zinc/32/11/29/551321129.db2.gz KPGMJFKIMLGHEY-SNVBAGLBSA-N 0 0 376.210 2.865 10 30 GFEERN Cn1cc([C@H]2CCCN2S(=O)(=O)c2cc(Br)cc(C#N)c2)cn1 ZINC000153986136 551464520 /nfs/dbraw/zinc/46/45/20/551464520.db2.gz LRSQTUVOFCXFJP-OAHLLOKOSA-N 0 0 395.282 2.580 10 30 GFEERN Cc1nc(C[C@H]2CCCN(S(=O)(=O)c3ccc(Cl)cc3C#N)C2)no1 ZINC000173114417 552078186 /nfs/dbraw/zinc/07/81/86/552078186.db2.gz SZQFHVOKZATITK-GFCCVEGCSA-N 0 0 380.857 2.547 10 30 GFEERN CCc1nc(C2(NS(=O)(=O)c3ccc(C#N)cc3Cl)CCCC2)no1 ZINC000180084299 552212839 /nfs/dbraw/zinc/21/28/39/552212839.db2.gz TWKQJUUFLRAAAC-UHFFFAOYSA-N 0 0 380.857 2.905 10 30 GFEERN Cc1ncccc1O[C@H]1CCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C1 ZINC000328625204 563461660 /nfs/dbraw/zinc/46/16/60/563461660.db2.gz KLHFGBGCKUAFOC-HNNXBMFYSA-N 0 0 377.853 2.757 10 30 GFEERN C#Cc1cccc(NC(=O)c2cnn3c2C[C@H](CNC(=O)c2cccnc2)CC3)c1 ZINC000583622173 570802316 /nfs/dbraw/zinc/80/23/16/570802316.db2.gz VAKDTHDKEIQLPP-QGZVFWFLSA-N 0 0 399.454 2.504 10 30 GFEERN C=C(Br)CNC(=O)N[C@@H]1CCC[C@H]1CNC(=O)OC(C)(C)C ZINC000175960088 655229857 /nfs/dbraw/zinc/22/98/57/655229857.db2.gz QMHBGCGRBHITLO-NWDGAFQWSA-N 0 0 376.295 2.888 10 30 GFEERN NC1=C(c2ccccc2)C(=O)CN1c1cccc(S(=O)(=O)N2CCCCC2)c1 ZINC000005446977 209593520 /nfs/dbraw/zinc/59/35/20/209593520.db2.gz LHHSEDZQZQHPBZ-UHFFFAOYSA-N 0 0 397.500 2.578 10 30 GFEERN CC(C)(C)c1ccc(S(=O)(=O)OCCN2C(=O)c3ccccc3C2=O)cc1 ZINC000005234605 212065081 /nfs/dbraw/zinc/06/50/81/212065081.db2.gz PHIJLRFKTAEHCM-UHFFFAOYSA-N 0 0 387.457 2.986 10 30 GFEERN CN(C(=O)OC(C)(C)C)[C@@H]1CCCN(S(=O)(=O)Cc2ccccc2C#N)C1 ZINC000095074573 211217336 /nfs/dbraw/zinc/21/73/36/211217336.db2.gz BMILBERDHLEKTM-QGZVFWFLSA-N 0 0 393.509 2.719 10 30 GFEERN CN(C(=O)OC(C)(C)C)[C@H]1CCCN(S(=O)(=O)Cc2ccccc2C#N)C1 ZINC000095074574 211216359 /nfs/dbraw/zinc/21/63/59/211216359.db2.gz BMILBERDHLEKTM-KRWDZBQOSA-N 0 0 393.509 2.719 10 30 GFEERN C=C(C)CN1C(=O)N[C@](CC)(C2CCN(C(=O)COc3ccccc3)CC2)C1=O ZINC000011789075 518602686 /nfs/dbraw/zinc/60/26/86/518602686.db2.gz SPNLFIQCJMWZOH-JOCHJYFZSA-N 0 0 399.491 2.581 10 30 GFEERN CC(C)[C@@H](O)CC(=O)N1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1 ZINC000125966702 551324580 /nfs/dbraw/zinc/32/45/80/551324580.db2.gz HQAPQSDGRGVTNY-IRXDYDNUSA-N 0 0 394.313 2.565 10 30 GFEERN COC(=O)C[C@H](NS(=O)(=O)c1ccc(Cl)cc1C#N)c1ccccc1 ZINC000156248844 551518357 /nfs/dbraw/zinc/51/83/57/551518357.db2.gz YWHNAJBTSHQJPZ-HNNXBMFYSA-N 0 0 378.837 2.794 10 30 GFEERN COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@@H](O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O ZINC000004097785 560194994 /nfs/dbraw/zinc/19/49/94/560194994.db2.gz BDQNCUODBJZKIY-BILCURGMSA-N 0 0 390.476 2.611 10 30 in-vitro GFEERN C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N[C@H](C)c1ccc(Cl)s1 ZINC000129648515 654870011 /nfs/dbraw/zinc/87/00/11/654870011.db2.gz YECUWKINXDMJHM-GHMZBOCLSA-N 0 0 397.909 2.817 10 30 GFEERN CC(C)(C)OC(=O)N1CCC(CNS(=O)(=O)Cc2ccccc2C#N)CC1 ZINC000095084010 211218947 /nfs/dbraw/zinc/21/89/47/211218947.db2.gz XOSVPHUVCUAMEQ-UHFFFAOYSA-N 0 0 393.509 2.625 10 30 GFEERN C=CCN1C[C@@H](C(=O)N2CCC(CO)(Cc3ccccc3Cl)CC2)CC1=O ZINC000019841820 518869755 /nfs/dbraw/zinc/86/97/55/518869755.db2.gz GXLKSOKWWFZPNC-KRWDZBQOSA-N 0 0 390.911 2.518 10 30 GFEERN Cc1cc(Br)ccc1C(=O)N1CCC[C@H](C(=O)N[C@H](C)C#N)C1 ZINC000173865232 552094733 /nfs/dbraw/zinc/09/47/33/552094733.db2.gz QLZULNGSFSXRLG-OLZOCXBDSA-N 0 0 378.270 2.638 10 30 GFEERN CCOC(=O)[C@H](NS(=O)(=O)c1cccc(C#N)c1)c1ccc(Cl)cc1 ZINC000192989833 552979869 /nfs/dbraw/zinc/97/98/69/552979869.db2.gz SXWRXDKWVSXKQI-MRXNPFEDSA-N 0 0 378.837 2.794 10 30 GFEERN Cc1ccc(O[C@@H]2CCN(S(=O)(=O)c3ccc(Cl)cc3C#N)C2)cn1 ZINC000328616174 563461851 /nfs/dbraw/zinc/46/18/51/563461851.db2.gz BKQLGARRDZOSBJ-MRXNPFEDSA-N 0 0 377.853 2.757 10 30 GFEERN N#C[C@H]1CCC[C@@H]1NC(=O)c1cc([N+](=O)[O-])ccc1I ZINC000061890307 654843299 /nfs/dbraw/zinc/84/32/99/654843299.db2.gz MYCLHMCFZLEIJE-PELKAZGASA-N 0 0 385.161 2.621 10 30 GFEERN C[C@H](C#N)NC(=O)[C@H]1CCCCN1C(=O)c1ccc(Br)c(F)c1 ZINC000173281523 655167180 /nfs/dbraw/zinc/16/71/80/655167180.db2.gz RAAKVQZYYWXGHX-QMTHXVAHSA-N 0 0 382.233 2.611 10 30 GFEERN CC(C)(C)OC(=O)N1C[C@H](O)[C@H](CNc2ccc(Br)cc2C#N)C1 ZINC000702769170 655521772 /nfs/dbraw/zinc/52/17/72/655521772.db2.gz OGBZOEXIIIZZOD-DOMZBBRYSA-N 0 0 396.285 2.960 10 30 GFEERN C[C@H]1C[C@@H]2[C@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]2(C)[C@@H]1C(=O)CO ZINC000306121366 231044547 /nfs/dbraw/zinc/04/45/47/231044547.db2.gz GAKMQHDJQHZUTJ-SVNYNXEBSA-N 0 0 376.468 2.637 10 30 GFEERN CCOC(=O)C1=C(N)C[C@H](c2ccc(C#N)cc2)N[C@@H]1c1cccc(OC)c1O ZINC000031750504 209244621 /nfs/dbraw/zinc/24/46/21/209244621.db2.gz BEQUWOXSIVKDHA-YLJYHZDGSA-N 0 0 393.443 2.824 10 30 GFEERN CC(C)(C)OC(=O)NC[C@H]1CCCN(S(=O)(=O)Cc2ccccc2C#N)C1 ZINC000095087585 211220101 /nfs/dbraw/zinc/22/01/01/211220101.db2.gz MOTPDBDQJBHMLL-OAHLLOKOSA-N 0 0 393.509 2.625 10 30 GFEERN CCCCCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000100050848 520005466 /nfs/dbraw/zinc/00/54/66/520005466.db2.gz ORUDEUCNYHCHPB-OUUBHVDSSA-N 0 0 376.534 2.504 10 30 GFEERN C[C@H](C#N)NC(=O)C1(NC(=O)NCc2cccc(Br)c2)CCCC1 ZINC000125286206 551321561 /nfs/dbraw/zinc/32/15/61/551321561.db2.gz NVGULMOYIKLTOW-GFCCVEGCSA-N 0 0 393.285 2.589 10 30 GFEERN COC(=O)C[C@H](NS(=O)(=O)c1cccc(Cl)c1C#N)c1ccccc1 ZINC000156249071 551518128 /nfs/dbraw/zinc/51/81/28/551518128.db2.gz QBESAZOJOMXJCG-HNNXBMFYSA-N 0 0 378.837 2.794 10 30 GFEERN C=C(Br)CNC(=O)NC[C@H](c1ccc(C)s1)N1CCOCC1 ZINC000178609390 655305818 /nfs/dbraw/zinc/30/58/18/655305818.db2.gz PIROZSLPCIJRJL-CYBMUJFWSA-N 0 0 388.331 2.638 10 30 GFEERN CCOc1ncc(C)c2c1[C@H](c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2 ZINC000043199512 212043643 /nfs/dbraw/zinc/04/36/43/212043643.db2.gz BTBHLEZXCOBLCY-QGZVFWFLSA-N 0 0 378.432 2.986 10 30 in-man GFEERN CCOC(=O)c1sc2nc(N)c(C#N)c(C(=O)c3ccc(OC)cc3)c2c1N ZINC000096336572 211336071 /nfs/dbraw/zinc/33/60/71/211336071.db2.gz BITISEOXUZFFEL-UHFFFAOYSA-N 0 0 396.428 2.749 10 30 GFEERN C[C@H](O)CN1C(=O)[C@@H](CC(=O)NCc2ccccc2)S/C1=N\c1ccccc1 ZINC000017084596 525748294 /nfs/dbraw/zinc/74/82/94/525748294.db2.gz HXCCXXOHKBKLCD-AFVIQOQTSA-N 0 0 397.500 2.705 10 30 GFEERN C[C@@H](NC(=O)c1ccco1)C(=O)N[C@@H](C#N)c1cccc(Br)c1 ZINC000127803005 551344925 /nfs/dbraw/zinc/34/49/25/551344925.db2.gz CMDNIVNWXFHFHU-MFKMUULPSA-N 0 0 376.210 2.541 10 30 GFEERN C=C(C)COCCNC(=O)N[C@H](CC(=O)OC)c1cccc(Br)c1 ZINC000128721574 551351476 /nfs/dbraw/zinc/35/14/76/551351476.db2.gz QCKBMUCBAKSKDE-OAHLLOKOSA-N 0 0 399.285 2.945 10 30 GFEERN N#Cc1cc(Br)cc(S(=O)(=O)N[C@@H]2COc3ccccc32)c1 ZINC000155163453 551493040 /nfs/dbraw/zinc/49/30/40/551493040.db2.gz SIWHDPGWUVUFSB-CQSZACIVSA-N 0 0 379.235 2.733 10 30 GFEERN C[C@@H](NC(=O)CNC(=O)c1ccc(C#N)cc1)c1ccccc1Br ZINC000171105999 551647250 /nfs/dbraw/zinc/64/72/50/551647250.db2.gz QOZXDAIIAIHRSG-GFCCVEGCSA-N 0 0 386.249 2.928 10 30 GFEERN C=CCN(CCOC)C(=O)[C@@H](C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O ZINC000192207256 552555744 /nfs/dbraw/zinc/55/57/44/552555744.db2.gz CAIKAHCHXDBXLH-SNVBAGLBSA-N 0 0 385.247 2.639 10 30 GFEERN CC(C)(C)[C@H](O)COc1c(I)cc(C#N)cc1[N+](=O)[O-] ZINC000383500592 563517248 /nfs/dbraw/zinc/51/72/48/563517248.db2.gz ZRYSAGIOVUTXBT-LLVKDONJSA-N 0 0 390.177 2.857 10 30 GFEERN Cc1cc(N2CCN(Cc3ccc(C#N)cc3)C(=O)C2)ncc1Br ZINC000301820329 563413210 /nfs/dbraw/zinc/41/32/10/563413210.db2.gz BACWITOYYMTXJA-UHFFFAOYSA-N 0 0 385.265 2.873 10 30 GFEERN CCS(=O)(=O)N1CC(CNc2c(C#N)cnc3c(F)ccc(Cl)c32)C1 ZINC000302550005 563427069 /nfs/dbraw/zinc/42/70/69/563427069.db2.gz JTMHHFYXYZZHOC-UHFFFAOYSA-N 0 0 382.848 2.592 10 30 GFEERN Cc1ccc(N2CCC[C@H](C(=O)CC#N)C2=O)cc1I ZINC000536951673 565050566 /nfs/dbraw/zinc/05/05/66/565050566.db2.gz YVTKTETWNLKOCV-GFCCVEGCSA-N 0 0 382.201 2.825 10 30 GFEERN C=C(Br)CNC(=O)N1C[C@@H]2CC[C@@H](NC(=O)OC(C)(C)C)[C@@H]2C1 ZINC000248616409 655432778 /nfs/dbraw/zinc/43/27/78/655432778.db2.gz ZBUFGYURXLULAB-YNEHKIRRSA-N 0 0 388.306 2.840 10 30 GFEERN C/C=C/C1=CC2=CC(=O)[C@@](C)(OC(=O)c3c(C)cc(O)cc3O)C(=O)C2=CO1 ZINC000008682227 221049353 /nfs/dbraw/zinc/04/93/53/221049353.db2.gz ZLULUXWJVBHEMS-KTBYTZPXSA-N 0 0 382.368 2.774 10 30 in-vitro GFEERN CCC(=NOC/C=C/Cl)C1C(=O)CC(O)(C[C@H](C)[S@@](=O)CC)CC1=O ZINC000504201932 528753074 /nfs/dbraw/zinc/75/30/74/528753074.db2.gz HCOUNBHCRODVOL-MEEWHUGYSA-N 0 0 391.917 2.975 10 30 GFEERN CCc1nccn1[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)c(C#N)c2)C1 ZINC000128539785 551349813 /nfs/dbraw/zinc/34/98/13/551349813.db2.gz GWVUJJASIROIMY-CQSZACIVSA-N 0 0 378.885 2.996 10 30 GFEERN C=C(C)CNC(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 ZINC000154273105 551470879 /nfs/dbraw/zinc/47/08/79/551470879.db2.gz KNUUROVQHQVNCC-MRXNPFEDSA-N 0 0 376.503 2.556 10 30 GFEERN COC(=O)C[C@H](NC(=O)c1cc(C#N)cn1C)c1cccc(Br)c1 ZINC000176870590 552147896 /nfs/dbraw/zinc/14/78/96/552147896.db2.gz DRWUSQYBVHLRQR-AWEZNQCLSA-N 0 0 390.237 2.693 10 30 GFEERN C=CCN(CCOC)C(=O)[C@H](C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O ZINC000192207250 552555720 /nfs/dbraw/zinc/55/57/20/552555720.db2.gz CAIKAHCHXDBXLH-JTQLQIEISA-N 0 0 385.247 2.639 10 30 GFEERN CCOc1cc(C=NNC(=N)c2nonc2N)ccc1OCc1ccccc1C ZINC000006047838 570465017 /nfs/dbraw/zinc/46/50/17/570465017.db2.gz BZGLVOOLOUFASG-FOKLQQMPSA-N 0 0 394.435 2.677 10 30 GFEERN Cc1nc(C[C@H]2CCCN(S(=O)(=O)c3cccc(Cl)c3C#N)C2)no1 ZINC000113944208 655216275 /nfs/dbraw/zinc/21/62/75/655216275.db2.gz ZGGXDJXSDIWTOK-GFCCVEGCSA-N 0 0 380.857 2.547 10 30 GFEERN C=CCn1nnn(CN2CCO[C@H](c3nc(C(C)(C)C)cs3)C2)c1=S ZINC000195296716 655419916 /nfs/dbraw/zinc/41/99/16/655419916.db2.gz QTPFFAAKDTUEOD-LBPRGKRZSA-N 0 0 380.543 2.780 10 30 GFEERN C=CCn1c(C(=O)NCCCN2CCOCC2)cc2oc(Br)cc21 ZINC000223727271 655422475 /nfs/dbraw/zinc/42/24/75/655422475.db2.gz JHAYDAKLXIMSET-UHFFFAOYSA-N 0 0 396.285 2.635 10 30 GFEERN CC(C)(C)OC(=O)N1CCCC[C@H]1CNS(=O)(=O)Cc1ccccc1C#N ZINC000095086573 211218803 /nfs/dbraw/zinc/21/88/03/211218803.db2.gz QSCBHMGXKZRTEX-KRWDZBQOSA-N 0 0 393.509 2.767 10 30 GFEERN N#Cc1cn(C(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c2ccccc12 ZINC000226362718 136192765 /nfs/dbraw/zinc/19/27/65/136192765.db2.gz WOKZLCQSFUCVIX-UHFFFAOYSA-N 0 0 376.372 2.946 10 30 GFEERN COc1cc(CN=Nc2nnc(C)n2N)ccc1OCc1ccc(Cl)cc1 ZINC000004473839 521997335 /nfs/dbraw/zinc/99/73/35/521997335.db2.gz NJEZALRVPQUNPB-UFFVCSGVSA-N 0 0 386.843 2.987 10 30 GFEERN N#Cc1ccc(S(=O)(=O)NCc2ccc(OCC3CC3)nc2)cc1Cl ZINC000159767672 551571035 /nfs/dbraw/zinc/57/10/35/551571035.db2.gz VLIOMZVHMJZRQH-UHFFFAOYSA-N 0 0 377.853 2.874 10 30 GFEERN COC(=O)C[C@H](NC(=O)c1ccnc(C#N)c1)c1cccc(Br)c1 ZINC000192856726 552976445 /nfs/dbraw/zinc/97/64/45/552976445.db2.gz PJDWEWQMCDOCNU-HNNXBMFYSA-N 0 0 388.221 2.750 10 30 GFEERN Cc1csc([C@H]2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)CCO2)n1 ZINC000193947223 553007671 /nfs/dbraw/zinc/00/76/71/553007671.db2.gz OWPKNKBBVKJYSB-CYBMUJFWSA-N 0 0 383.882 2.739 10 30 GFEERN CC(C)(C)[C@@H](O)COc1c(I)cc(C#N)cc1[N+](=O)[O-] ZINC000383500598 563517356 /nfs/dbraw/zinc/51/73/56/563517356.db2.gz ZRYSAGIOVUTXBT-NSHDSACASA-N 0 0 390.177 2.857 10 30 GFEERN CC(C#N)C(=O)[C@H]1CCCN(c2ccccc2I)C1=O ZINC000536951665 565050501 /nfs/dbraw/zinc/05/05/01/565050501.db2.gz YRSJKQOQADFWQL-GHMZBOCLSA-N 0 0 382.201 2.763 10 30 GFEERN N#C[C@@H](C(=O)Nc1ccccn1)C(=O)[C@@H]1COc2ccc(Br)cc21 ZINC000137227391 655038696 /nfs/dbraw/zinc/03/86/96/655038696.db2.gz MHSVPEWXYPEWKL-CHWSQXEVSA-N 0 0 386.205 2.668 10 30 GFEERN Cc1csc([C@@H]2CCCN(CCS(=O)(=O)c3ccc(C#N)cc3)C2)n1 ZINC000176222683 655239849 /nfs/dbraw/zinc/23/98/49/655239849.db2.gz ALMJJJLRHMBPPR-MRXNPFEDSA-N 0 0 375.519 2.977 10 30 GFEERN CCOC(=O)c1cnc2c(C#N)cnn2c1-c1ccc(N(CC)C(C)=O)cc1 ZINC000036417403 221858686 /nfs/dbraw/zinc/85/86/86/221858686.db2.gz UHFPXNPRKPVIPV-UHFFFAOYSA-N 0 0 377.404 2.817 10 30 GFEERN C=CCN1C(=O)/C(=N/N=C/c2cc3c(cc2[N+](=O)[O-])OCO3)c2ccccc21 ZINC000033043984 518833352 /nfs/dbraw/zinc/83/33/52/518833352.db2.gz HNXUHNFIJXXDPO-GSTIJIFKSA-N 0 0 378.344 2.679 10 30 GFEERN C=CCN(Cc1cc(Br)ccc1F)C(=O)NCC(=O)NCC1CC1 ZINC000183794219 552319456 /nfs/dbraw/zinc/31/94/56/552319456.db2.gz WAAJAOUOERDVEF-UHFFFAOYSA-N 0 0 398.276 2.812 10 30 GFEERN Cc1nc(C[C@@H]2CCCN(S(=O)(=O)c3cc(C#N)ccc3Cl)C2)no1 ZINC000184400190 552334800 /nfs/dbraw/zinc/33/48/00/552334800.db2.gz QYBFQXQJIGSLLC-ZDUSSCGKSA-N 0 0 380.857 2.547 10 30 GFEERN N#Cc1ccc(Cl)c(S(=O)(=O)N2C[C@@H](c3ccsc3)[C@H](CO)C2)c1 ZINC000188873468 552457607 /nfs/dbraw/zinc/45/76/07/552457607.db2.gz ZLXXUNKPUIJFFZ-KBPBESRZSA-N 0 0 382.894 2.670 10 30 GFEERN C=CCOc1c(Br)cc(CN2CCCNC(=O)[C@H]2C)cc1OC ZINC000189077360 552462270 /nfs/dbraw/zinc/46/22/70/552462270.db2.gz ROTOIBXZZWDSMD-GFCCVEGCSA-N 0 0 383.286 2.733 10 30 GFEERN Cc1csc([C@@H]2CN(S(=O)(=O)c3cc(C#N)ccc3Cl)CCO2)n1 ZINC000193949879 553007698 /nfs/dbraw/zinc/00/76/98/553007698.db2.gz NBJWLYWEKPGZIU-ZDUSSCGKSA-N 0 0 383.882 2.739 10 30 GFEERN COC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)c(C#N)c1)c1ccccc1 ZINC000195416163 553047938 /nfs/dbraw/zinc/04/79/38/553047938.db2.gz BOIXHRZWTDYLDG-MRXNPFEDSA-N 0 0 378.837 2.794 10 30 GFEERN COC1=C[C@@H](C)[C@@H]2C[C@H]3O[C@H](O)C[C@H]4C(C)=C(OC)C(=O)[C@@H]([C@@]34C)[C@@]2(C)C1=O ZINC000004097786 560194963 /nfs/dbraw/zinc/19/49/63/560194963.db2.gz BDQNCUODBJZKIY-XESZMDDISA-N 0 0 390.476 2.611 10 30 biogenic,in-vitro GFEERN CS(=O)(=O)CC1(CNc2ccc(C#N)cc2C(F)(F)F)CCOCC1 ZINC000301847234 563413721 /nfs/dbraw/zinc/41/37/21/563413721.db2.gz USSAXAQTXXBYEQ-UHFFFAOYSA-N 0 0 376.400 2.830 10 30 GFEERN COC1=C[C@H](C)[C@@H]2C[C@@H]3O[C@H](O)C[C@@H]4C(C)=C(OC)C(=O)[C@@H]([C@]34C)[C@@]2(C)C1=O ZINC000257384353 571859254 /nfs/dbraw/zinc/85/92/54/571859254.db2.gz BDQNCUODBJZKIY-UUVKTJMDSA-N 0 0 390.476 2.611 10 30 endogenous,in-man GFEERN C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](C)c2cccc(Cl)c2)c1 ZINC000016204886 654516190 /nfs/dbraw/zinc/51/61/90/654516190.db2.gz JEBYOJJEHFJDBH-ZDUSSCGKSA-N 0 0 376.865 2.743 10 30 GFEERN C=C(Br)CNC(=O)NC[C@@H](c1ccc(C)s1)N1CCOCC1 ZINC000178609399 655305781 /nfs/dbraw/zinc/30/57/81/655305781.db2.gz PIROZSLPCIJRJL-ZDUSSCGKSA-N 0 0 388.331 2.638 10 30 GFEERN Cc1ccc(OS(C)(=O)=O)c([C@H](CCOS(C)(=O)=O)c2ccccc2)c1 ZINC000504672478 231337776 /nfs/dbraw/zinc/33/77/76/231337776.db2.gz PLWNVVFBYMNKJD-MRXNPFEDSA-N 0 0 398.502 2.832 10 30 GFEERN C[C@@H](NC(=O)C1CCN(c2ccc(C#N)cn2)CC1)c1ccc2c(c1)OCO2 ZINC000014484950 221311264 /nfs/dbraw/zinc/31/12/64/221311264.db2.gz FRHGYEGFTNWAQV-CQSZACIVSA-N 0 0 378.432 2.776 10 30 GFEERN C=CCNc1ncc(C(=O)N2CCCN(Cc3csc(C)n3)CC2)s1 ZINC000128707022 551351497 /nfs/dbraw/zinc/35/14/97/551351497.db2.gz KREHYDSMAFIKQN-UHFFFAOYSA-N 0 0 377.539 2.854 10 30 GFEERN Cc1csc([C@H]2CN(CC(=O)Nc3cc(Cl)ccc3C#N)CCO2)n1 ZINC000195388372 553046894 /nfs/dbraw/zinc/04/68/94/553046894.db2.gz QOKYIEXJSPAIFI-OAHLLOKOSA-N 0 0 376.869 2.989 10 30 GFEERN C#CCOc1ccc(Br)cc1CN[C@@H]1CCCn2nc(C)nc21 ZINC000177594121 655283144 /nfs/dbraw/zinc/28/31/44/655283144.db2.gz HRFVZPNQSLEIBK-OAHLLOKOSA-N 0 0 375.270 2.986 10 30 GFEERN C=C(Br)CNC(=O)NC[C@H](c1cccs1)N1CCO[C@H](C)C1 ZINC000246801214 655430655 /nfs/dbraw/zinc/43/06/55/655430655.db2.gz JUZPHBVPGDYRPH-CHWSQXEVSA-N 0 0 388.331 2.718 10 30 GFEERN CCCn1c2nnc(SCC#N)n2c2cc(C(=O)N[C@@H](C)CC)ccc2c1=O ZINC000032986050 221761321 /nfs/dbraw/zinc/76/13/21/221761321.db2.gz SXLIBXFZRCDHAJ-LBPRGKRZSA-N 0 0 398.492 2.598 10 30 GFEERN CC(C)(C=O)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C ZINC000065742651 519185306 /nfs/dbraw/zinc/18/53/06/519185306.db2.gz GWKLHNVFRBYLTN-WSBQPABSSA-N 0 0 386.536 2.994 10 30 in-vitro GFEERN CCc1nccn1[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2C#N)C1 ZINC000157731903 551541457 /nfs/dbraw/zinc/54/14/57/551541457.db2.gz SOAKAEMRGUJLBS-OAHLLOKOSA-N 0 0 378.885 2.996 10 30 GFEERN COC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1S(=O)(=O)c1ccc(Cl)cc1C#N ZINC000178510975 552172181 /nfs/dbraw/zinc/17/21/81/552172181.db2.gz ADGGDNAXNCLTNR-CQDKDKBSSA-N 0 0 382.869 2.706 10 30 GFEERN CC[C@@H](C#N)NC(=O)[C@@H](CCSC)NC(=O)c1ccccc1Br ZINC000179246517 552187873 /nfs/dbraw/zinc/18/78/73/552187873.db2.gz HZIIBFPUMPWCPP-SMDDNHRTSA-N 0 0 398.326 2.719 10 30 GFEERN Cc1nc(C[C@H]2CCCN(S(=O)(=O)c3ccc(C#N)cc3Cl)C2)no1 ZINC000183644757 552315985 /nfs/dbraw/zinc/31/59/85/552315985.db2.gz UBHDMQWGQCWUHU-CYBMUJFWSA-N 0 0 380.857 2.547 10 30 GFEERN N#Cc1ccc(NC(=O)CN2C[C@@H](c3ccsc3)[C@H](CO)C2)cc1Cl ZINC000188066804 552433766 /nfs/dbraw/zinc/43/37/66/552433766.db2.gz ZWAPZHUJLAGHMF-HOCLYGCPSA-N 0 0 375.881 2.920 10 30 GFEERN Cc1csc([C@@H]2CN(S(=O)(=O)c3cccc(Cl)c3C#N)CCO2)n1 ZINC000193947136 553007820 /nfs/dbraw/zinc/00/78/20/553007820.db2.gz WBXYDMFRQOZUCZ-ZDUSSCGKSA-N 0 0 383.882 2.739 10 30 GFEERN Cc1csc([C@H]2CN(CC(=O)Nc3ccc(C#N)c(Cl)c3)CCO2)n1 ZINC000195393935 553047307 /nfs/dbraw/zinc/04/73/07/553047307.db2.gz JPCZSRYZAFPNOU-OAHLLOKOSA-N 0 0 376.869 2.989 10 30 GFEERN COc1ccc(CN2C[C@H]3CN(Cc4cccc(C#N)c4)CCN3C2=O)cc1 ZINC000096269122 560054061 /nfs/dbraw/zinc/05/40/61/560054061.db2.gz UACLHIGUPMNGTN-HXUWFJFHSA-N 0 0 376.460 2.689 10 30 GFEERN N#CCCNc1nonc1-c1nc2ccccc2n1CC(=O)c1ccc(N)cc1 ZINC000038331604 570362947 /nfs/dbraw/zinc/36/29/47/570362947.db2.gz LSFOZQQVTWFMNS-UHFFFAOYSA-N 0 0 387.403 2.877 10 30 in-vivo GFEERN Cc1ncc(CN2CCN(CCC(=O)Nc3sccc3C#N)CC2)s1 ZINC000106091412 655102290 /nfs/dbraw/zinc/10/22/90/655102290.db2.gz CKMFNZUCPOQOJT-UHFFFAOYSA-N 0 0 375.523 2.531 10 30 GFEERN COc1cc(C=CC(=O)CC(=O)C[C@@H](O)c2ccc(O)c(OC)c2)ccc1O ZINC000040940113 291121477 /nfs/dbraw/zinc/12/14/77/291121477.db2.gz NKDVMZOMVJQUDC-MTGFJVSHSA-N 0 0 386.400 2.780 10 30 biogenic,in-vitro GFEERN Cc1cccc(/C=N/NC(=S)NNC(=S)Nc2ccccc2Cl)n1 ZINC000013650690 212149412 /nfs/dbraw/zinc/14/94/12/212149412.db2.gz DFVPHOMSNBKKNX-RQZCQDPDSA-N 0 0 378.914 2.743 10 30 GFEERN CCOC(=O)C(N=Nc1ccc(C)cc1)N1C(=S)C=C(C)NN(C)C1=S ZINC000005828130 220900949 /nfs/dbraw/zinc/90/09/49/220900949.db2.gz NHEBYMNOWWPKLL-CYVLTUHYSA-N 0 0 391.522 2.963 10 30 GFEERN C=CCc1ccccc1OCc1ccc(C(=O)N[C@H]2CCS(=O)(=O)C2)o1 ZINC000027983922 519146834 /nfs/dbraw/zinc/14/68/34/519146834.db2.gz YICSDVVWANZZPO-HNNXBMFYSA-N 0 0 375.446 2.504 10 30 GFEERN CC(C)[C@H](O)CC(=O)N1CCN([C@H](C#N)c2ccc(Br)cc2)CC1 ZINC000125966936 551324589 /nfs/dbraw/zinc/32/45/89/551324589.db2.gz HQAPQSDGRGVTNY-IAGOWNOFSA-N 0 0 394.313 2.565 10 30 GFEERN CO[C@H]1C[C@H](c2nc(C)no2)N(Cc2cc(C#N)ccc2Br)C1 ZINC000191841502 552539393 /nfs/dbraw/zinc/53/93/93/552539393.db2.gz KBTUABZPNHPCNZ-DZGCQCFKSA-N 0 0 377.242 2.974 10 30 GFEERN Cc1csc([C@@H]2CN(S(=O)(=O)c3ccc(Cl)cc3C#N)CCO2)n1 ZINC000193947206 553007783 /nfs/dbraw/zinc/00/77/83/553007783.db2.gz OWPKNKBBVKJYSB-ZDUSSCGKSA-N 0 0 383.882 2.739 10 30 GFEERN N#Cc1ccc(Cl)cc1NCCNS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000301280258 563399048 /nfs/dbraw/zinc/39/90/48/563399048.db2.gz NWBVEEXSMCPXQG-UHFFFAOYSA-N 0 0 380.813 2.510 10 30 GFEERN COc1ccc(N2C(=O)C[C@@H](Sc3nc4c(cc3C#N)CCC4)C2=O)cc1 ZINC000000778163 212179347 /nfs/dbraw/zinc/17/93/47/212179347.db2.gz VGRHNEINHUPZEI-QGZVFWFLSA-N 0 0 379.441 2.875 10 30 GFEERN CC(C)(C)OC(=O)N1CCCC[C@@H]1CNS(=O)(=O)Cc1ccccc1C#N ZINC000095086572 222330833 /nfs/dbraw/zinc/33/08/33/222330833.db2.gz QSCBHMGXKZRTEX-QGZVFWFLSA-N 0 0 393.509 2.767 10 30 GFEERN CN1C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)[C@]1(CO)c1ccccc1 ZINC000095574458 222356818 /nfs/dbraw/zinc/35/68/18/222356818.db2.gz VAJGULUVTFDTAS-SFHVURJKSA-N 0 0 389.333 2.863 10 30 GFEERN COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc(OC)c1OC ZINC000033390218 522007060 /nfs/dbraw/zinc/00/70/60/522007060.db2.gz DLYIETSNLZDTEC-MFOYZWKCSA-N 0 0 376.325 2.975 10 30 GFEERN CCN1CCN(C(=O)CCC2CCN(c3nc(C)cc(C)c3C#N)CC2)CC1 ZINC000095528719 535614125 /nfs/dbraw/zinc/61/41/25/535614125.db2.gz QKAVXGHBPJUEQR-UHFFFAOYSA-N 0 0 383.540 2.731 10 30 GFEERN CCc1nc(C2(NS(=O)(=O)c3ccc(Cl)cc3C#N)CCCC2)no1 ZINC000124652555 551316329 /nfs/dbraw/zinc/31/63/29/551316329.db2.gz SUAULAVNAHQZBF-UHFFFAOYSA-N 0 0 380.857 2.905 10 30 GFEERN C=CCN(C)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 ZINC000154148935 551468871 /nfs/dbraw/zinc/46/88/71/551468871.db2.gz SAUKNWZPJSZUEO-MRXNPFEDSA-N 0 0 376.503 2.508 10 30 GFEERN CCOC(=O)C1=C(N)C[C@H](c2ccc(C#N)cc2)N[C@H]1c1cccc(OC)c1O ZINC000031750513 212160514 /nfs/dbraw/zinc/16/05/14/212160514.db2.gz BEQUWOXSIVKDHA-XLIONFOSSA-N 0 0 393.443 2.824 10 30 GFEERN CCCCCCNc1ncc2c(n1)c(=O)c(C#N)c1[nH]c3ccccc3c(=O)n21 ZINC000003187153 212103577 /nfs/dbraw/zinc/10/35/77/212103577.db2.gz BEYJXYPOCPAJDL-UHFFFAOYSA-N 0 0 388.431 2.948 10 30 GFEERN C#CCNC(=O)CCN(CC(C)C)C(=O)c1cc(-c2cccc(OC)c2)on1 ZINC000034922649 518273466 /nfs/dbraw/zinc/27/34/66/518273466.db2.gz KZVCQPUGVGKQKX-UHFFFAOYSA-N 0 0 383.448 2.588 10 30 GFEERN C=C(C)CNC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1cccs1 ZINC000154272997 551470922 /nfs/dbraw/zinc/47/09/22/551470922.db2.gz KNUUROVQHQVNCC-INIZCTEOSA-N 0 0 376.503 2.556 10 30 GFEERN CC[C@H](C#N)NS(=O)(=O)c1ccc(Br)cc1Br ZINC000160800992 551585814 /nfs/dbraw/zinc/58/58/14/551585814.db2.gz MEFGGXFVUVMZRT-MRVPVSSYSA-N 0 0 382.077 2.792 10 30 GFEERN COc1cc(OC)c(/C=N/c2ccc(S(N)(=O)=O)cc2)cc1Br ZINC000001234446 212232038 /nfs/dbraw/zinc/23/20/38/212232038.db2.gz ISZIYRPJLNDTCM-GIJQJNRQSA-N 0 0 399.266 2.864 10 30 GFEERN CN([C@H]1CCCN(C(=O)OC(C)(C)C)C1)S(=O)(=O)Cc1ccccc1C#N ZINC000095074451 222329554 /nfs/dbraw/zinc/32/95/54/222329554.db2.gz KEKCQAVMISLAEA-KRWDZBQOSA-N 0 0 393.509 2.719 10 30 GFEERN CC(C)(C)OC(=O)N1CCC[C@H](CNS(=O)(=O)Cc2ccccc2C#N)C1 ZINC000095085388 222330279 /nfs/dbraw/zinc/33/02/79/222330279.db2.gz IIKUHJLYEHLABI-OAHLLOKOSA-N 0 0 393.509 2.625 10 30 GFEERN COC(=O)C[C@@H](NS(=O)(=O)c1ccc(Cl)cc1C#N)c1ccccc1 ZINC000156248956 551518430 /nfs/dbraw/zinc/51/84/30/551518430.db2.gz YWHNAJBTSHQJPZ-OAHLLOKOSA-N 0 0 378.837 2.794 10 30 GFEERN CCn1cc(C2CCN(S(=O)(=O)c3cccc(Cl)c3C#N)CC2)cn1 ZINC000157801839 551542844 /nfs/dbraw/zinc/54/28/44/551542844.db2.gz AOFOJVPSKJPGPL-UHFFFAOYSA-N 0 0 378.885 2.996 10 30 GFEERN COc1cc(C#N)ccc1S(=O)(=O)N1CCC[C@H](c2nc(C)cs2)C1 ZINC000185794501 552370927 /nfs/dbraw/zinc/37/09/27/552370927.db2.gz MWVVPMHGTWWEHI-AWEZNQCLSA-N 0 0 377.491 2.900 10 30 GFEERN Cc1ccc(N2CCC[C@@H](C(=O)CC#N)C2=O)cc1I ZINC000536951675 565050329 /nfs/dbraw/zinc/05/03/29/565050329.db2.gz YVTKTETWNLKOCV-LBPRGKRZSA-N 0 0 382.201 2.825 10 30 GFEERN O=C1c2ccccc2C(=O)N1CCOS(=O)(=O)c1ccc2ccccc2c1 ZINC000005234604 570523790 /nfs/dbraw/zinc/52/37/90/570523790.db2.gz FIMAHWGMKBZERJ-UHFFFAOYSA-N 0 0 381.409 2.841 10 30 GFEERN Clc1ccccc1/C=N/N=C(\c1ccccc1)C12CN3CN(CN(C3)C1)C2 ZINC000091270676 571002374 /nfs/dbraw/zinc/00/23/74/571002374.db2.gz ZLOGPKDHDLGQOI-QFZFXUDTSA-N 0 0 379.895 2.969 10 30 GFEERN C=C(Br)CNC(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)[C@@H]1C ZINC000186458755 655369622 /nfs/dbraw/zinc/36/96/22/655369622.db2.gz DZVHBWIVPPXYDZ-NEPJUHHUSA-N 0 0 376.295 2.982 10 30 GFEERN CCOCCCNC(=O)[C@H](C#N)C(=O)[C@H]1C[C@H]1c1cccc(Br)c1 ZINC000250419719 655434906 /nfs/dbraw/zinc/43/49/06/655434906.db2.gz CBQUKWSRDRZGEU-HRCADAONSA-N 0 0 393.281 2.804 10 30 GFEERN CC(C)n1nc(C(F)(F)C(F)(F)F)c(C(F)(F)F)c1S(N)(=O)=O ZINC000757137979 655909976 /nfs/dbraw/zinc/90/99/76/655909976.db2.gz PMPWOSDKACOFKA-UHFFFAOYSA-N 0 0 375.241 2.784 10 30 GFEERN CCn1c2ccc(C(=O)Nc3n[nH]c(-c4ccccn4)n3)cc2nc(C)c1=O ZINC000053525113 222010998 /nfs/dbraw/zinc/01/09/98/222010998.db2.gz VFXBZGYSOTZMFS-UHFFFAOYSA-N 0 0 375.392 2.541 10 30 GFEERN COCC/N=c1\scc(-c2cccs2)n1/N=C/c1ccc(O)c(O)c1O ZINC000012564250 522831170 /nfs/dbraw/zinc/83/11/70/522831170.db2.gz RFMNRVRJCACEGK-PZFQXLDKSA-N 0 0 391.474 2.824 10 30 GFEERN C=CCCOCCNC(=O)[C@@H](C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O ZINC000152825625 551440753 /nfs/dbraw/zinc/44/07/53/551440753.db2.gz MBWKRNXBSBMDNR-SNVBAGLBSA-N 0 0 385.247 2.687 10 30 GFEERN CCOc1cc(C#N)cc(Br)c1OCC(=O)N[C@H]1CCCC[C@H]1O ZINC000153996492 551464954 /nfs/dbraw/zinc/46/49/54/551464954.db2.gz QPVVFLSDNCWRTD-UONOGXRCSA-N 0 0 397.269 2.518 10 30 GFEERN CCc1nccn1[C@H]1CCCN(S(=O)(=O)c2cccc(Cl)c2C#N)C1 ZINC000157732687 551542107 /nfs/dbraw/zinc/54/21/07/551542107.db2.gz HQIVSOODKNBPTB-ZDUSSCGKSA-N 0 0 378.885 2.996 10 30 GFEERN C#CCNC(=O)c1ccc(NCc2cc(Br)cc3c2OCC3)nc1 ZINC000302182332 563423052 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