smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN(CCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000024672273 1073426201 /nfs/dbraw/zinc/42/62/01/1073426201.db2.gz HRNDFZXWCAIOCH-UHFFFAOYSA-N 0 1 380.470 -0.295 20 30 GBEDMN CC(C)[C@@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)CN(C)C)CC2)CC1 ZINC000091538608 1073175381 /nfs/dbraw/zinc/17/53/81/1073175381.db2.gz FTBYKXZTIYZPLF-QGZVFWFLSA-N 0 1 378.521 -0.615 20 30 GBEDMN CC(C)[C@H](C#N)N1CCN(C(=O)CN2CCN(C(=O)CN(C)C)CC2)CC1 ZINC000091538611 1073175460 /nfs/dbraw/zinc/17/54/60/1073175460.db2.gz FTBYKXZTIYZPLF-KRWDZBQOSA-N 0 1 378.521 -0.615 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCN(c2ncccn2)CC1)c1cc[nH]n1 ZINC000276462377 1072627012 /nfs/dbraw/zinc/62/70/12/1072627012.db2.gz CACFEWOSSDWEGU-PXLXIMEGSA-N 0 1 387.400 -0.168 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCCNC(=O)c1ccco1)c1ccn[nH]1 ZINC000276483321 1072153523 /nfs/dbraw/zinc/15/35/23/1072153523.db2.gz FIFKNJIVUAYRSH-KGENOOAVSA-N 0 1 377.357 -0.167 20 30 GBEDMN C=CCN(C(=O)/C(=N/OCC(=O)OCC)c1cc[nH]n1)[C@H]1CCS(=O)(=O)C1 ZINC000276504801 1072156294 /nfs/dbraw/zinc/15/62/94/1072156294.db2.gz ACTZGYSRDZXCAM-OGAOFSLMSA-N 0 1 398.441 -0.105 20 30 GBEDMN C=CCN(C(=O)/C(=N/OCC(=O)OCC)c1cc[nH]n1)[C@@H]1CCS(=O)(=O)C1 ZINC000276504804 1072156347 /nfs/dbraw/zinc/15/63/47/1072156347.db2.gz ACTZGYSRDZXCAM-WGBIJJAVSA-N 0 1 398.441 -0.105 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCC[C@@H]1C(=O)NC1CC1)c1cc[nH]n1 ZINC000276506564 1072157008 /nfs/dbraw/zinc/15/70/08/1072157008.db2.gz ALMNWMNCUUZHCA-IKGJXOFFSA-N 0 1 377.401 -0.037 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCC[C@H]1C(=O)NC1CC1)c1cc[nH]n1 ZINC000276506566 1072157079 /nfs/dbraw/zinc/15/70/79/1072157079.db2.gz ALMNWMNCUUZHCA-SYPKWCCASA-N 0 1 377.401 -0.037 20 30 GBEDMN CCNC(=O)N1CCN(C(=O)/C(=N/OCC(=O)OCC)c2cc[nH]n2)CC1 ZINC000276510060 1072158032 /nfs/dbraw/zinc/15/80/32/1072158032.db2.gz IXDWLXWNLQXXQF-XSFVSMFZSA-N 0 1 380.405 -0.433 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCCN1C(=S)N=NC1C)c1ccn[nH]1 ZINC000276511487 1072158824 /nfs/dbraw/zinc/15/88/24/1072158824.db2.gz BHKIOMUXQQKSFB-UDWIEESQSA-N 0 1 381.418 -0.301 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCN(c2cccnn2)CC1)c1cc[nH]n1 ZINC000276546238 1072169221 /nfs/dbraw/zinc/16/92/21/1072169221.db2.gz GWXCPZJMRMLLRQ-CJLVFECKSA-N 0 1 387.400 -0.168 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(C)[C@@H](C)[C@H](C)S(C)(=O)=O)c1cc[nH]n1 ZINC000276554650 1072171729 /nfs/dbraw/zinc/17/17/29/1072171729.db2.gz IHAKBMNLGNPEPZ-LVOBAJNXSA-N 0 1 388.446 -0.027 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(C)[C@H](C)[C@@H](C)S(C)(=O)=O)c1cc[nH]n1 ZINC000276554653 1072171813 /nfs/dbraw/zinc/17/18/13/1072171813.db2.gz IHAKBMNLGNPEPZ-RYMPHZRMSA-N 0 1 388.446 -0.027 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(C)[C@H](C)[C@H](C)S(C)(=O)=O)c1cc[nH]n1 ZINC000276554658 1072171839 /nfs/dbraw/zinc/17/18/39/1072171839.db2.gz IHAKBMNLGNPEPZ-SQOMMQFJSA-N 0 1 388.446 -0.027 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(C)[C@@H](C)[C@@H](C)S(C)(=O)=O)c1cc[nH]n1 ZINC000276554660 1072171936 /nfs/dbraw/zinc/17/19/36/1072171936.db2.gz IHAKBMNLGNPEPZ-ZXOZMNBCSA-N 0 1 388.446 -0.027 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCC1N=NC(=S)N1CC)c1ccn[nH]1 ZINC000276565204 1072174667 /nfs/dbraw/zinc/17/46/67/1072174667.db2.gz JOCSZLBHFZNGPZ-UDWIEESQSA-N 0 1 381.418 -0.090 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@@H](CC)C(=O)N1CCOCC1)c1ccn[nH]1 ZINC000276565206 1072174589 /nfs/dbraw/zinc/17/45/89/1072174589.db2.gz JOFBFOZDIKKDET-DRPFOCBESA-N 0 1 395.416 -0.553 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@H](CC)C(=O)N1CCOCC1)c1ccn[nH]1 ZINC000276565208 1072174658 /nfs/dbraw/zinc/17/46/58/1072174658.db2.gz JOFBFOZDIKKDET-GHTHLWOPSA-N 0 1 395.416 -0.553 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(CC)[C@@H](C)CS(C)(=O)=O)c1cc[nH]n1 ZINC000276583178 1072178604 /nfs/dbraw/zinc/17/86/04/1072178604.db2.gz LZZLHBZXPOGYEK-KEVMXDQOSA-N 0 1 388.446 -0.025 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(CC)[C@H](C)CS(C)(=O)=O)c1cc[nH]n1 ZINC000276584628 1072178255 /nfs/dbraw/zinc/17/82/55/1072178255.db2.gz LZZLHBZXPOGYEK-VVLNONDKSA-N 0 1 388.446 -0.025 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CC[C@@H](CN2CCOCC2)C1)c1ccn[nH]1 ZINC000276586667 1072178241 /nfs/dbraw/zinc/17/82/41/1072178241.db2.gz MNLUNRJNQHNCSK-HGNXGAGXSA-N 0 1 393.444 -0.126 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CC[C@H](CN2CCOCC2)C1)c1ccn[nH]1 ZINC000276586673 1072178116 /nfs/dbraw/zinc/17/81/16/1072178116.db2.gz MNLUNRJNQHNCSK-LQFHHUIYSA-N 0 1 393.444 -0.126 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCCCNS(=O)(=O)CC)c1ccn[nH]1 ZINC000276596468 1072180032 /nfs/dbraw/zinc/18/00/32/1072180032.db2.gz NPCGVNGSLKSJDO-CPNJWEJPSA-N 0 1 389.434 -0.861 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@H]1CC(=O)N(C(C)C)C1=O)c1ccn[nH]1 ZINC000276599048 1072180206 /nfs/dbraw/zinc/18/02/06/1072180206.db2.gz OBXGYGMDZSADFF-BTNWAMHGSA-N 0 1 379.373 -0.654 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@@H]1CC(=O)N(C(C)C)C1=O)c1ccn[nH]1 ZINC000276599053 1072180356 /nfs/dbraw/zinc/18/03/56/1072180356.db2.gz OBXGYGMDZSADFF-OHARDZCESA-N 0 1 379.373 -0.654 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NC[C@H]1CC(=O)N(C2CC2)C1)c1ccn[nH]1 ZINC000276604559 1072182357 /nfs/dbraw/zinc/18/23/57/1072182357.db2.gz OTTJXIKGCPBYGR-HTPONCKQSA-N 0 1 377.401 -0.179 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NC[C@@H]1CC(=O)N(C2CC2)C1)c1ccn[nH]1 ZINC000276604562 1072182139 /nfs/dbraw/zinc/18/21/39/1072182139.db2.gz OTTJXIKGCPBYGR-SGOWGGACSA-N 0 1 377.401 -0.179 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCC(=O)NCC(F)(F)F)c1ccn[nH]1 ZINC000276613763 1072184189 /nfs/dbraw/zinc/18/41/89/1072184189.db2.gz PUPHFEFZKKNZKY-SRZZPIQSSA-N 0 1 379.295 -0.512 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CC(=O)N[C@@H]2CCCC[C@H]21)c1cc[nH]n1 ZINC000276613943 1072184210 /nfs/dbraw/zinc/18/42/10/1072184210.db2.gz PYHYTLYJWUJBRX-BZWRCDHKSA-N 0 1 377.401 -0.037 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CC(=O)N[C@@H]2CCCC[C@@H]21)c1cc[nH]n1 ZINC000276613948 1072183999 /nfs/dbraw/zinc/18/39/99/1072183999.db2.gz PYHYTLYJWUJBRX-KGGZIVLKSA-N 0 1 377.401 -0.037 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CC(=O)N[C@H]2CCCC[C@@H]21)c1cc[nH]n1 ZINC000276613953 1072183967 /nfs/dbraw/zinc/18/39/67/1072183967.db2.gz PYHYTLYJWUJBRX-KGOOTIHASA-N 0 1 377.401 -0.037 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CC(=O)N[C@H]2CCCC[C@H]21)c1cc[nH]n1 ZINC000276613956 1072184246 /nfs/dbraw/zinc/18/42/46/1072184246.db2.gz PYHYTLYJWUJBRX-ZCBGUTFKSA-N 0 1 377.401 -0.037 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCN(C(=O)COC)CC1)c1cc[nH]n1 ZINC000276617916 1072183155 /nfs/dbraw/zinc/18/31/55/1072183155.db2.gz QKAPSZNWTODHQV-XDJHFCHBSA-N 0 1 381.389 -0.989 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCCCN1C(=O)CCC1=O)c1ccn[nH]1 ZINC000276620610 1072183029 /nfs/dbraw/zinc/18/30/29/1072183029.db2.gz QTAPAZMUYNJVPX-HMMYKYKNSA-N 0 1 379.373 -0.651 20 30 GBEDMN CCOC(=O)CON=C(C(=O)Nc1cnn(CC(=O)NC)c1)c1ccn[nH]1 ZINC000276622483 1072183830 /nfs/dbraw/zinc/18/38/30/1072183830.db2.gz RFLOUYBNFJVTHV-KGENOOAVSA-N 0 1 377.361 -0.725 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)NC[C@@H](C)N1CCN(C)CC1)c1cc[nH]n1 ZINC000276641037 1072185208 /nfs/dbraw/zinc/18/52/08/1072185208.db2.gz UZCUTZNLRHVHHG-IQQDNESTSA-N 0 1 380.449 -0.554 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)NC[C@H](C)N1CCN(C)CC1)c1cc[nH]n1 ZINC000276641040 1072185190 /nfs/dbraw/zinc/18/51/90/1072185190.db2.gz UZCUTZNLRHVHHG-JEEMYIIMSA-N 0 1 380.449 -0.554 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCc1nnc2n1CCCC2)c1ccn[nH]1 ZINC000276664324 1072185179 /nfs/dbraw/zinc/18/51/79/1072185179.db2.gz YLHCPRAUKFKMPQ-PXLXIMEGSA-N 0 1 375.389 -0.062 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N[C@H](C)CN1CCN(C)CC1)c1cc[nH]n1 ZINC000276664416 1072185794 /nfs/dbraw/zinc/18/57/94/1072185794.db2.gz YLZAHMITSGPVDG-IQQDNESTSA-N 0 1 380.449 -0.554 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N[C@@H](C)CN1CCN(C)CC1)c1cc[nH]n1 ZINC000276664419 1072185650 /nfs/dbraw/zinc/18/56/50/1072185650.db2.gz YLZAHMITSGPVDG-JEEMYIIMSA-N 0 1 380.449 -0.554 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCN(c2cnccn2)CC1)c1cc[nH]n1 ZINC000276672526 1072190787 /nfs/dbraw/zinc/19/07/87/1072190787.db2.gz ZMDDLLAEZDUXMT-CJLVFECKSA-N 0 1 387.400 -0.168 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(C)[C@@H](C)CS(=O)(=O)CC)c1cc[nH]n1 ZINC000276674440 1072190653 /nfs/dbraw/zinc/19/06/53/1072190653.db2.gz ZQJMVAXBXVECJQ-KEVMXDQOSA-N 0 1 388.446 -0.025 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(C)[C@H](C)CS(=O)(=O)CC)c1cc[nH]n1 ZINC000276674441 1072190502 /nfs/dbraw/zinc/19/05/02/1072190502.db2.gz ZQJMVAXBXVECJQ-VVLNONDKSA-N 0 1 388.446 -0.025 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(CC)[C@H]1CCS(=O)(=O)C1)c1cc[nH]n1 ZINC000276734785 1072206513 /nfs/dbraw/zinc/20/65/13/1072206513.db2.gz UHSGLLXOVJUWPJ-KEVMXDQOSA-N 0 1 386.430 -0.271 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(CC)[C@@H]1CCS(=O)(=O)C1)c1cc[nH]n1 ZINC000276734788 1072206570 /nfs/dbraw/zinc/20/65/70/1072206570.db2.gz UHSGLLXOVJUWPJ-VVLNONDKSA-N 0 1 386.430 -0.271 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCCC(=O)N1CCOCC1)c1ccn[nH]1 ZINC000276741958 1072209011 /nfs/dbraw/zinc/20/90/11/1072209011.db2.gz VAVQCKBIFBMLEE-HMMYKYKNSA-N 0 1 381.389 -0.941 20 30 GBEDMN CC(C)NS(=O)(=O)NCCNS(=O)(=O)c1c(F)cc(C#N)cc1F ZINC000277132842 530215228 /nfs/dbraw/zinc/21/52/28/530215228.db2.gz JIKKZLMNFSTURL-UHFFFAOYSA-N 0 1 382.414 -0.053 20 30 GBEDMN C#CCNC(=O)CN1CCCN(C(=O)C(C)(C)NC(=O)C(F)(F)F)CC1 ZINC000277576088 1072348554 /nfs/dbraw/zinc/34/85/54/1072348554.db2.gz YHWKRDKQZSHOSL-UHFFFAOYSA-N 0 1 376.379 -0.273 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCC1(C(N)=O)CCOCC1)c1ccn[nH]1 ZINC000277840457 1072391899 /nfs/dbraw/zinc/39/18/99/1072391899.db2.gz ITDUFKGPNALESQ-FYJGNVAPSA-N 0 1 381.389 -0.908 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCC1(CS(C)(=O)=O)CC1)c1ccn[nH]1 ZINC000277871187 1072395679 /nfs/dbraw/zinc/39/56/79/1072395679.db2.gz BSAGUVFXUWAHQN-CPNJWEJPSA-N 0 1 386.430 -0.366 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCC(N2CCNC2=O)CC1)c1cc[nH]n1 ZINC000277876412 1072395793 /nfs/dbraw/zinc/39/57/93/1072395793.db2.gz BGSMIIBCAAKKNW-RCCKNPSSSA-N 0 1 392.416 -0.290 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@@H]1CCc2nc(C)nn2C1)c1ccn[nH]1 ZINC000277884927 1072396762 /nfs/dbraw/zinc/39/67/62/1072396762.db2.gz BVEFETDSZWLXEQ-RUCHNRDCSA-N 0 1 375.389 -0.275 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@H]1CCc2nc(C)nn2C1)c1ccn[nH]1 ZINC000277884933 1072397919 /nfs/dbraw/zinc/39/79/19/1072397919.db2.gz BVEFETDSZWLXEQ-WKOREQJTSA-N 0 1 375.389 -0.275 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NC(C(=O)OCC)C(=O)OCC)c1ccn[nH]1 ZINC000277900552 1072400255 /nfs/dbraw/zinc/40/02/55/1072400255.db2.gz LVVFURYNHXEMNA-UDWIEESQSA-N 0 1 398.372 -0.696 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCCN1C(=O)CSC1=O)c1ccn[nH]1 ZINC000277906321 1072401639 /nfs/dbraw/zinc/40/16/39/1072401639.db2.gz DECYPCHGOLZOHY-LDADJPATSA-N 0 1 383.386 -0.495 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCN(C[C@@H]2CCOC2)CC1)c1ccn[nH]1 ZINC000277911653 1072403238 /nfs/dbraw/zinc/40/32/38/1072403238.db2.gz FZERKUDNQOESFG-HGNXGAGXSA-N 0 1 393.444 -0.126 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCN(C[C@H]2CCOC2)CC1)c1ccn[nH]1 ZINC000277911655 1072402976 /nfs/dbraw/zinc/40/29/76/1072402976.db2.gz FZERKUDNQOESFG-LQFHHUIYSA-N 0 1 393.444 -0.126 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCCC1N=NC(=S)N1CC)c1ccn[nH]1 ZINC000277924270 1072405809 /nfs/dbraw/zinc/40/58/09/1072405809.db2.gz HGAHWSPINMTTDK-FYJGNVAPSA-N 0 1 395.445 -0.048 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(C1CC1)[C@H]1CC(=O)NC1=O)c1cc[nH]n1 ZINC000277927543 1072405924 /nfs/dbraw/zinc/40/59/24/1072405924.db2.gz FQAVVPGAOPPCQE-BTNWAMHGSA-N 0 1 377.357 -0.900 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(C1CC1)[C@@H]1CC(=O)NC1=O)c1cc[nH]n1 ZINC000277927545 1072405746 /nfs/dbraw/zinc/40/57/46/1072405746.db2.gz FQAVVPGAOPPCQE-OHARDZCESA-N 0 1 377.357 -0.900 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@H](C)[C@H](C)N1CCOCC1)c1ccn[nH]1 ZINC000277935417 1072407330 /nfs/dbraw/zinc/40/73/30/1072407330.db2.gz IHOMVNUUAPGHFY-CJOMHGBRSA-N 0 1 381.433 -0.081 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@@H](C)[C@@H](C)N1CCOCC1)c1ccn[nH]1 ZINC000277935421 1072407382 /nfs/dbraw/zinc/40/73/82/1072407382.db2.gz IHOMVNUUAPGHFY-ZHEHSZEJSA-N 0 1 381.433 -0.081 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@@H](C)[C@H](C)N1CCOCC1)c1ccn[nH]1 ZINC000277935423 1072407826 /nfs/dbraw/zinc/40/78/26/1072407826.db2.gz IHOMVNUUAPGHFY-ZUINKLJDSA-N 0 1 381.433 -0.081 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@H](C)[C@@H](C)N1CCOCC1)c1ccn[nH]1 ZINC000277935427 1072407660 /nfs/dbraw/zinc/40/76/60/1072407660.db2.gz IHOMVNUUAPGHFY-ZXKZCITISA-N 0 1 381.433 -0.081 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCO[C@@H](CC(=O)OC)C1)c1cc[nH]n1 ZINC000277939917 1072408587 /nfs/dbraw/zinc/40/85/87/1072408587.db2.gz ISQIUKFTNKEQGE-BNTYZMSGSA-N 0 1 382.373 -0.516 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCO[C@H](CC(=O)OC)C1)c1cc[nH]n1 ZINC000277939927 1072408737 /nfs/dbraw/zinc/40/87/37/1072408737.db2.gz ISQIUKFTNKEQGE-RFEBSHCTSA-N 0 1 382.373 -0.516 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCC(O)(C(=O)OCC)CC1)c1cc[nH]n1 ZINC000277955424 1072410493 /nfs/dbraw/zinc/41/04/93/1072410493.db2.gz KATRMVIJBFDONC-XSFVSMFZSA-N 0 1 396.400 -0.390 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(CCOC)CC(=O)N(C)C)c1cc[nH]n1 ZINC000278009279 1072422871 /nfs/dbraw/zinc/42/28/71/1072422871.db2.gz OZFHCJUJTQJTJI-XDJHFCHBSA-N 0 1 383.405 -0.743 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCN(c2cnn(C)c2)CC1)c1cc[nH]n1 ZINC000278020354 1072424747 /nfs/dbraw/zinc/42/47/47/1072424747.db2.gz PZRIGFKYHWKCSC-LTGZKZEYSA-N 0 1 389.416 -0.224 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCO[C@H](CNC(C)=O)C1)c1cc[nH]n1 ZINC000278024623 1072425251 /nfs/dbraw/zinc/42/52/51/1072425251.db2.gz QJIRIVYNKXMYEI-FTRNENOISA-N 0 1 381.389 -0.943 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCO[C@@H](CNC(C)=O)C1)c1cc[nH]n1 ZINC000278024626 1072425644 /nfs/dbraw/zinc/42/56/44/1072425644.db2.gz QJIRIVYNKXMYEI-PQXWDWFGSA-N 0 1 381.389 -0.943 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCc2nn(C)c(=O)cc2C1)c1cc[nH]n1 ZINC000278024646 1072425214 /nfs/dbraw/zinc/42/52/14/1072425214.db2.gz QJQYCSKNLXMNCG-LTGZKZEYSA-N 0 1 388.384 -0.628 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCCC1N=NC(=S)N1C)c1ccn[nH]1 ZINC000278037832 1072428210 /nfs/dbraw/zinc/42/82/10/1072428210.db2.gz RWMGELPKNVHEAF-UDWIEESQSA-N 0 1 381.418 -0.530 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)NCCCN1CCC[C@H]1C(N)=O)c1cc[nH]n1 ZINC000278042086 1072428099 /nfs/dbraw/zinc/42/80/99/1072428099.db2.gz SFNRKUJLZSKGHR-KNKKCGMZSA-N 0 1 394.432 -0.851 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)NCCCN1CCC[C@@H]1C(N)=O)c1cc[nH]n1 ZINC000278042088 1072428078 /nfs/dbraw/zinc/42/80/78/1072428078.db2.gz SFNRKUJLZSKGHR-ZGIZLIOWSA-N 0 1 394.432 -0.851 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCCN1CCOCC1(C)C)c1ccn[nH]1 ZINC000278048401 1072429048 /nfs/dbraw/zinc/42/90/48/1072429048.db2.gz SSGPQZYATMLEDJ-RCCKNPSSSA-N 0 1 381.433 -0.080 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCS(=O)(=O)[C@@H](C)[C@@H]1C)c1cc[nH]n1 ZINC000278062882 1072430505 /nfs/dbraw/zinc/43/05/05/1072430505.db2.gz VCFMKZNSCPJWCE-LVOBAJNXSA-N 0 1 386.430 -0.273 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCS(=O)(=O)[C@H](C)[C@H]1C)c1cc[nH]n1 ZINC000278062885 1072430529 /nfs/dbraw/zinc/43/05/29/1072430529.db2.gz VCFMKZNSCPJWCE-RYMPHZRMSA-N 0 1 386.430 -0.273 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCS(=O)(=O)[C@@H](C)[C@H]1C)c1cc[nH]n1 ZINC000278062888 1072430510 /nfs/dbraw/zinc/43/05/10/1072430510.db2.gz VCFMKZNSCPJWCE-SQOMMQFJSA-N 0 1 386.430 -0.273 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCS(=O)(=O)[C@H](C)[C@@H]1C)c1cc[nH]n1 ZINC000278062891 1072430514 /nfs/dbraw/zinc/43/05/14/1072430514.db2.gz VCFMKZNSCPJWCE-ZXOZMNBCSA-N 0 1 386.430 -0.273 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCN(C(C)(C)C(N)=O)CC1)c1cc[nH]n1 ZINC000278070904 1072431660 /nfs/dbraw/zinc/43/16/60/1072431660.db2.gz VUMYYWKXBORYLW-KGENOOAVSA-N 0 1 394.432 -0.898 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NC[C@@H]1CCc2nnc(C)n2C1)c1ccn[nH]1 ZINC000278076669 1072433184 /nfs/dbraw/zinc/43/31/84/1072433184.db2.gz WOQPLHKYILXOKN-DWXAVSTPSA-N 0 1 389.416 -0.028 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NC[C@H]1CCc2nnc(C)n2C1)c1ccn[nH]1 ZINC000278076673 1072433171 /nfs/dbraw/zinc/43/31/71/1072433171.db2.gz WOQPLHKYILXOKN-QGEJRGBOSA-N 0 1 389.416 -0.028 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCc1cnc(N(C)C)n1C)c1ccn[nH]1 ZINC000278082475 1072433451 /nfs/dbraw/zinc/43/34/51/1072433451.db2.gz XGGOQYXOJVZJCQ-KGENOOAVSA-N 0 1 377.405 -0.191 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1)c1cc[nH]n1 ZINC000278102607 1072437045 /nfs/dbraw/zinc/43/70/45/1072437045.db2.gz ZPQBPKXJLBEHJQ-OGAOFSLMSA-N 0 1 398.441 -0.128 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(C1CC1)[C@@H]1CCS(=O)(=O)C1)c1cc[nH]n1 ZINC000278102613 1072436969 /nfs/dbraw/zinc/43/69/69/1072436969.db2.gz ZPQBPKXJLBEHJQ-WGBIJJAVSA-N 0 1 398.441 -0.128 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCC[C@H](CNC(N)=O)C1)c1cc[nH]n1 ZINC000278106582 1072437863 /nfs/dbraw/zinc/43/78/63/1072437863.db2.gz KRKVDNMISZBSMZ-PZWTZLACSA-N 0 1 380.405 -0.400 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCC[C@@H](CNC(N)=O)C1)c1cc[nH]n1 ZINC000278106589 1072437740 /nfs/dbraw/zinc/43/77/40/1072437740.db2.gz KRKVDNMISZBSMZ-RIVUKREYSA-N 0 1 380.405 -0.400 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCCS(=O)(=O)NC(C)C)c1ccn[nH]1 ZINC000278148035 1072445155 /nfs/dbraw/zinc/44/51/55/1072445155.db2.gz OEXNPFBXWDFLPV-QGOAFFKASA-N 0 1 389.434 -0.863 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@H](Cc1ccccc1)C(N)=O)c1ccn[nH]1 ZINC000278164489 1072447516 /nfs/dbraw/zinc/44/75/16/1072447516.db2.gz PLGMLHPVXXEDOT-LIIAEISMSA-N 0 1 387.396 -0.094 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@@H](Cc1ccccc1)C(N)=O)c1ccn[nH]1 ZINC000278164491 1072447788 /nfs/dbraw/zinc/44/77/88/1072447788.db2.gz PLGMLHPVXXEDOT-XLOANJQZSA-N 0 1 387.396 -0.094 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCCC[C@@H]1CNC(N)=O)c1cc[nH]n1 ZINC000278201003 1072453070 /nfs/dbraw/zinc/45/30/70/1072453070.db2.gz SDPBMKPFWTYGFK-PZWTZLACSA-N 0 1 380.405 -0.257 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCCC[C@H]1CNC(N)=O)c1cc[nH]n1 ZINC000278201007 1072453182 /nfs/dbraw/zinc/45/31/82/1072453182.db2.gz SDPBMKPFWTYGFK-RIVUKREYSA-N 0 1 380.405 -0.257 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CSC[C@H]1C(=O)N(C)C)c1cc[nH]n1 ZINC000278203277 1072453233 /nfs/dbraw/zinc/45/32/33/1072453233.db2.gz SEWHUDRYGDLLEN-RGJLELDCSA-N 0 1 383.430 -0.317 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CSC[C@@H]1C(=O)N(C)C)c1cc[nH]n1 ZINC000278203282 1072453008 /nfs/dbraw/zinc/45/30/08/1072453008.db2.gz SEWHUDRYGDLLEN-RJYNFHTFSA-N 0 1 383.430 -0.317 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCCN(CCOC)CC1)c1ccn[nH]1 ZINC000278229640 1072457017 /nfs/dbraw/zinc/45/70/17/1072457017.db2.gz VBWCPGNMXPRJQG-CAPFRKAQSA-N 0 1 381.433 -0.126 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCC1(C(=O)OC)CCOCC1)c1ccn[nH]1 ZINC000278270089 1072465959 /nfs/dbraw/zinc/46/59/59/1072465959.db2.gz AQRRRDTYLAHQMX-KGENOOAVSA-N 0 1 396.400 -0.221 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(CCCO)CC(OC)OC)c1cc[nH]n1 ZINC000278273504 1072465811 /nfs/dbraw/zinc/46/58/11/1072465811.db2.gz ATEMUGMLWOELRP-XDJHFCHBSA-N 0 1 386.405 -0.477 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCCn1cc([N+](=O)[O-])cn1)c1ccn[nH]1 ZINC000278276173 1072466662 /nfs/dbraw/zinc/46/66/62/1072466662.db2.gz AWUQSYVRQGFSJK-CPNJWEJPSA-N 0 1 379.333 -0.385 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCC[C@@H](O)[C@H]1C(=O)OC)c1cc[nH]n1 ZINC000278282327 1072467679 /nfs/dbraw/zinc/46/76/79/1072467679.db2.gz GQMAQQRUBXJROA-DMJZEWFFSA-N 0 1 382.373 -0.782 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCC[C@H](O)[C@H]1C(=O)OC)c1cc[nH]n1 ZINC000278282341 1072467628 /nfs/dbraw/zinc/46/76/28/1072467628.db2.gz GQMAQQRUBXJROA-FGFDKPFGSA-N 0 1 382.373 -0.782 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCC[C@H](O)[C@@H]1C(=O)OC)c1cc[nH]n1 ZINC000278282352 1072467278 /nfs/dbraw/zinc/46/72/78/1072467278.db2.gz GQMAQQRUBXJROA-FZWVAPGCSA-N 0 1 382.373 -0.782 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCC[C@@H](O)[C@@H]1C(=O)OC)c1cc[nH]n1 ZINC000278282367 1072467503 /nfs/dbraw/zinc/46/75/03/1072467503.db2.gz GQMAQQRUBXJROA-WFEOQHMISA-N 0 1 382.373 -0.782 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCS(=O)(=O)C[C@@H](C)C1)c1cc[nH]n1 ZINC000278296551 1072470699 /nfs/dbraw/zinc/47/06/99/1072470699.db2.gz HZCDLQYZECJKFL-KEVMXDQOSA-N 0 1 386.430 -0.413 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCS(=O)(=O)C[C@H](C)C1)c1cc[nH]n1 ZINC000278296553 1072470646 /nfs/dbraw/zinc/47/06/46/1072470646.db2.gz HZCDLQYZECJKFL-VVLNONDKSA-N 0 1 386.430 -0.413 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCN(CC(C)(C)O)[C@H](C)C1)c1ccn[nH]1 ZINC000278298931 1072471904 /nfs/dbraw/zinc/47/19/04/1072471904.db2.gz IFYIYWKUZZBVJB-IQQDNESTSA-N 0 1 395.460 -0.003 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCN(CC(C)(C)O)[C@@H](C)C1)c1ccn[nH]1 ZINC000278298933 1072471481 /nfs/dbraw/zinc/47/14/81/1072471481.db2.gz IFYIYWKUZZBVJB-JEEMYIIMSA-N 0 1 395.460 -0.003 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCN(CC(C)(C)O)C[C@H]1C)c1ccn[nH]1 ZINC000278333415 1072477179 /nfs/dbraw/zinc/47/71/79/1072477179.db2.gz MHPPFFJMAXVLEZ-IQQDNESTSA-N 0 1 395.460 -0.003 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCN(CC(C)(C)O)C[C@@H]1C)c1ccn[nH]1 ZINC000278333418 1072477084 /nfs/dbraw/zinc/47/70/84/1072477084.db2.gz MHPPFFJMAXVLEZ-JEEMYIIMSA-N 0 1 395.460 -0.003 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCC1(N2CCOCC2)CC1)c1ccn[nH]1 ZINC000278343863 1072481030 /nfs/dbraw/zinc/48/10/30/1072481030.db2.gz NRTNDKJJUMTQAY-RCCKNPSSSA-N 0 1 379.417 -0.326 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CC[C@H](C)S(=O)(=O)CC1)c1cc[nH]n1 ZINC000278378402 1072496444 /nfs/dbraw/zinc/49/64/44/1072496444.db2.gz SSAWEFPBIJUKNU-KEVMXDQOSA-N 0 1 386.430 -0.271 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CC[C@@H](C)S(=O)(=O)CC1)c1cc[nH]n1 ZINC000278378405 1072496572 /nfs/dbraw/zinc/49/65/72/1072496572.db2.gz SSAWEFPBIJUKNU-VVLNONDKSA-N 0 1 386.430 -0.271 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@H](CCC(=O)OC)C(=O)OC)c1ccn[nH]1 ZINC000278404731 1072501078 /nfs/dbraw/zinc/50/10/78/1072501078.db2.gz XPPUSXCKTCXMNZ-OHARDZCESA-N 0 1 398.372 -0.696 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CC[C@H](NC(=O)NC2CC2)C1)c1cc[nH]n1 ZINC000278461078 1072511086 /nfs/dbraw/zinc/51/10/86/1072511086.db2.gz HHVNTTQNTHXENO-MLIMZQRQSA-N 0 1 392.416 -0.244 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CC[C@@H](NC(=O)NC2CC2)C1)c1cc[nH]n1 ZINC000278461090 1072510484 /nfs/dbraw/zinc/51/04/84/1072510484.db2.gz HHVNTTQNTHXENO-SPZKXHQHSA-N 0 1 392.416 -0.244 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)OC)c1cc[nH]n1 ZINC000278681587 1072539719 /nfs/dbraw/zinc/53/97/19/1072539719.db2.gz PDZFJIHTQXXWQJ-ABYJEHTCSA-N 0 1 392.372 -0.683 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(C)Cc1nc(CCOC)no1)c1cc[nH]n1 ZINC000278716835 1072544916 /nfs/dbraw/zinc/54/49/16/1072544916.db2.gz RBBXIKDSGPLPPI-RCCKNPSSSA-N 0 1 394.388 -0.076 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CCN(CCOC)C(=O)C1)c1cc[nH]n1 ZINC000278817984 1073202956 /nfs/dbraw/zinc/20/29/56/1073202956.db2.gz UICGUNBHCUJYEO-XDJHFCHBSA-N 0 1 381.389 -0.989 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NC[C@H]1COC2(CCOCC2)O1)c1ccn[nH]1 ZINC000278818150 1073205408 /nfs/dbraw/zinc/20/54/08/1073205408.db2.gz UJLJQXRIMAAADQ-DRPFOCBESA-N 0 1 396.400 -0.268 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NC[C@@H]1COC2(CCOCC2)O1)c1ccn[nH]1 ZINC000278818155 1073205193 /nfs/dbraw/zinc/20/51/93/1073205193.db2.gz UJLJQXRIMAAADQ-GHTHLWOPSA-N 0 1 396.400 -0.268 20 30 GBEDMN CCOC(=O)CO/N=C(\C(=O)N(CCS(C)(=O)=O)C(C)C)c1cc[nH]n1 ZINC000278820652 1073220625 /nfs/dbraw/zinc/22/06/25/1073220625.db2.gz UOAOLLJMALLZLB-JXAWBTAJSA-N 0 1 388.446 -0.025 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@]1(C(=O)OC)CCSC1)c1ccn[nH]1 ZINC000278846461 1073451146 /nfs/dbraw/zinc/45/11/46/1073451146.db2.gz WGRJGXMTUYCTDU-IYSPOMMRSA-N 0 1 384.414 -0.142 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@@]1(C(=O)OC)CCSC1)c1ccn[nH]1 ZINC000278846472 1073452126 /nfs/dbraw/zinc/45/21/26/1073452126.db2.gz WGRJGXMTUYCTDU-UZUMKDMXSA-N 0 1 384.414 -0.142 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(CCS(C)(=O)=O)C1CC1)c1cc[nH]n1 ZINC000278878779 1073579619 /nfs/dbraw/zinc/57/96/19/1073579619.db2.gz YIELTZMJXKKPRK-NBVRZTHBSA-N 0 1 386.430 -0.271 20 30 GBEDMN CCNC(=O)N1CC[C@@H](NC(=O)C(=NOCC(=O)OCC)c2ccn[nH]2)C1 ZINC000278880789 1073580976 /nfs/dbraw/zinc/58/09/76/1073580976.db2.gz YMRXGKDJGPNATI-PZWTZLACSA-N 0 1 380.405 -0.387 20 30 GBEDMN CCNC(=O)N1CC[C@H](NC(=O)C(=NOCC(=O)OCC)c2ccn[nH]2)C1 ZINC000278880792 1073580546 /nfs/dbraw/zinc/58/05/46/1073580546.db2.gz YMRXGKDJGPNATI-RIVUKREYSA-N 0 1 380.405 -0.387 20 30 GBEDMN CCOC(=O)CON=C(C(=O)Nc1cnc(OC)c(C(N)=O)c1)c1ccn[nH]1 ZINC000278889181 1073584857 /nfs/dbraw/zinc/58/48/57/1073584857.db2.gz ZFSAPVCSIABDEQ-LPYMAVHISA-N 0 1 390.356 -0.165 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NC1(c2ncon2)CCOCC1)c1ccn[nH]1 ZINC000278895089 1073588783 /nfs/dbraw/zinc/58/87/83/1073588783.db2.gz ZUEYLWQSVYVOOP-FYJGNVAPSA-N 0 1 392.372 -0.101 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N(C)CC(=O)N1CCOCC1)c1cc[nH]n1 ZINC000279133028 1073647764 /nfs/dbraw/zinc/64/77/64/1073647764.db2.gz XKMXOAYCHBBYOI-XDJHFCHBSA-N 0 1 381.389 -0.989 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCC(C)(C)N1CCOCC1)c1ccn[nH]1 ZINC000279148934 1073647430 /nfs/dbraw/zinc/64/74/30/1073647430.db2.gz ZGMVSMKRGWYABO-RCCKNPSSSA-N 0 1 381.433 -0.080 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCC1(S(C)(=O)=O)CCC1)c1ccn[nH]1 ZINC000280713578 1072160120 /nfs/dbraw/zinc/16/01/20/1072160120.db2.gz HOYSBGBOYVFXEN-CPNJWEJPSA-N 0 1 386.430 -0.223 20 30 GBEDMN N#CCN1CCN(C(=O)c2cccc(C(=O)N3CCN(CC#N)CC3)c2O)CC1 ZINC000280780619 1073028298 /nfs/dbraw/zinc/02/82/98/1073028298.db2.gz CNPFEWUMHPHKOO-UHFFFAOYSA-N 0 1 396.451 -0.045 20 30 GBEDMN COC(=O)CN(CCN1CCN(C)CC1)S(=O)(=O)c1ccc(C#N)cc1 ZINC000280937938 1073405508 /nfs/dbraw/zinc/40/55/08/1073405508.db2.gz CIFPMTRAKXVQJV-UHFFFAOYSA-N 0 1 380.470 -0.031 20 30 GBEDMN COC(=O)CN(CCN1CCN(C)CC1)S(=O)(=O)c1cccc(C#N)c1 ZINC000281485265 1073427521 /nfs/dbraw/zinc/42/75/21/1073427521.db2.gz JXDVUIMTBQHSBZ-UHFFFAOYSA-N 0 1 380.470 -0.031 20 30 GBEDMN CN(CCCO)CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000281517517 1073429476 /nfs/dbraw/zinc/42/94/76/1073429476.db2.gz BRIIGXJCNCVIHW-UHFFFAOYSA-N 0 1 380.470 -0.295 20 30 GBEDMN COC(=O)CN(CCN1CCN(C)CC1)S(=O)(=O)c1ccccc1C#N ZINC000281535136 1073430255 /nfs/dbraw/zinc/43/02/55/1073430255.db2.gz MYOUTYXIQWUZQK-UHFFFAOYSA-N 0 1 380.470 -0.031 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CC[C@@H]2NC(=O)OC[C@H]2C1)c1cc[nH]n1 ZINC000281595477 1073436837 /nfs/dbraw/zinc/43/68/37/1073436837.db2.gz CUQZORAYLGTSCV-LREYMDONSA-N 0 1 379.373 -0.350 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@H](CCOC)C(=O)OCC)c1ccn[nH]1 ZINC000281796112 1073448877 /nfs/dbraw/zinc/44/88/77/1073448877.db2.gz VYZPPSOBYLGRCV-JITPHZTJSA-N 0 1 384.389 -0.222 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@@H](CCOC)C(=O)OCC)c1ccn[nH]1 ZINC000281796117 1073448690 /nfs/dbraw/zinc/44/86/90/1073448690.db2.gz VYZPPSOBYLGRCV-XGERHETISA-N 0 1 384.389 -0.222 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@@H](CO)Cc1ccncc1)c1ccn[nH]1 ZINC000281941987 1073458388 /nfs/dbraw/zinc/45/83/88/1073458388.db2.gz SDVBQURNDGGKNK-GHOZOMOVSA-N 0 1 375.385 -0.192 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@H](CO)Cc1ccncc1)c1ccn[nH]1 ZINC000281942001 1073457797 /nfs/dbraw/zinc/45/77/97/1073457797.db2.gz SDVBQURNDGGKNK-UAHGDZPKSA-N 0 1 375.385 -0.192 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCc1cnn(CCOC)c1)c1ccn[nH]1 ZINC000282841213 1072668873 /nfs/dbraw/zinc/66/88/73/1072668873.db2.gz RIDZNJIVOQMMHC-RCCKNPSSSA-N 0 1 378.389 -0.147 20 30 GBEDMN COCCN(C)CCNC(=O)C(=O)N1CCN(Cc2ccccc2)[C@@H](C#N)C1 ZINC000285886099 1072737143 /nfs/dbraw/zinc/73/71/43/1072737143.db2.gz IZMGANASYRKBCI-SFHVURJKSA-N 0 1 387.484 -0.083 20 30 GBEDMN C[C@@H](CN1CCN(C)CC1)NC(=O)CNS(=O)(=O)c1ccc(C#N)cc1 ZINC000290283037 1073150302 /nfs/dbraw/zinc/15/03/02/1073150302.db2.gz QZFGSOHDTXZGFI-AWEZNQCLSA-N 0 1 379.486 -0.411 20 30 GBEDMN C[C@@H](CNC(=O)CNS(=O)(=O)c1ccc(C#N)cc1)N1CCN(C)CC1 ZINC000290483559 1073235781 /nfs/dbraw/zinc/23/57/81/1073235781.db2.gz MAELUYYFGIGVOJ-AWEZNQCLSA-N 0 1 379.486 -0.411 20 30 GBEDMN N#Cc1ccc(S(=O)(=O)NCC(=O)NCCCN2CCC[C@H]2C(N)=O)cc1 ZINC000290718769 1073262473 /nfs/dbraw/zinc/26/24/73/1073262473.db2.gz HCRZDPYUEVPRQC-HNNXBMFYSA-N 0 1 393.469 -0.707 20 30 GBEDMN N#Cc1ccc(S(=O)(=O)NCC(=O)NCCCN2CCC[C@@H]2C(N)=O)cc1 ZINC000290718777 1073263235 /nfs/dbraw/zinc/26/32/35/1073263235.db2.gz HCRZDPYUEVPRQC-OAHLLOKOSA-N 0 1 393.469 -0.707 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CC[C@H](CS(C)(=O)=O)C1)c1cc[nH]n1 ZINC000293710792 1073725396 /nfs/dbraw/zinc/72/53/96/1073725396.db2.gz LUTBQXBNVSOTQP-KEVMXDQOSA-N 0 1 386.430 -0.413 20 30 GBEDMN CCOC(=O)CO/N=C(/C(=O)N1CC[C@@H](CS(C)(=O)=O)C1)c1cc[nH]n1 ZINC000293710793 1073725663 /nfs/dbraw/zinc/72/56/63/1073725663.db2.gz LUTBQXBNVSOTQP-VVLNONDKSA-N 0 1 386.430 -0.413 20 30 GBEDMN CCc1c(C(=O)NC[C@@H]2CN(C)CCN2C)cnc2c1c(=O)n(C)c(=O)n2C ZINC000328675588 1073133374 /nfs/dbraw/zinc/13/33/74/1073133374.db2.gz KTCNGQDUDIZIPC-GFCCVEGCSA-N 0 1 388.472 -0.255 20 30 GBEDMN CCc1c(C(=O)NC[C@H]2CN(C)CCN2C)cnc2c1c(=O)n(C)c(=O)n2C ZINC000328675590 1073133132 /nfs/dbraw/zinc/13/31/32/1073133132.db2.gz KTCNGQDUDIZIPC-LBPRGKRZSA-N 0 1 388.472 -0.255 20 30 GBEDMN C[C@@H](CN1CCN(C)CC1)NC(=O)NCC1CCN(S(C)(=O)=O)CC1 ZINC000328679009 530083033 /nfs/dbraw/zinc/08/30/33/530083033.db2.gz MULBVBMRNQFZJR-AWEZNQCLSA-N 0 1 375.539 -0.203 20 30 GBEDMN C[C@H](CN1CCN(C)CC1)NC(=O)NCC1CCN(S(C)(=O)=O)CC1 ZINC000328679010 530083102 /nfs/dbraw/zinc/08/31/02/530083102.db2.gz MULBVBMRNQFZJR-CQSZACIVSA-N 0 1 375.539 -0.203 20 30 GBEDMN CCc1c(C(=O)NCCN2CCN(C)CC2)cnc2c1c(=O)n(C)c(=O)n2C ZINC000328702819 1073134980 /nfs/dbraw/zinc/13/49/80/1073134980.db2.gz XMYQCYOQVRTFTA-UHFFFAOYSA-N 0 1 388.472 -0.253 20 30 GBEDMN C[C@H](CN1CCN(C)CC1)NC(=O)N1CCC[C@@](O)(C(=O)N2CCCC2)C1 ZINC000329134447 1073350111 /nfs/dbraw/zinc/35/01/11/1073350111.db2.gz QBHARSMEGMSQCW-APWZRJJASA-N 0 1 381.521 -0.014 20 30 GBEDMN C[C@H](CN1CCN(C)CC1)NC(=O)N1CCC[C@](O)(C(=O)N2CCCC2)C1 ZINC000329134448 1073349736 /nfs/dbraw/zinc/34/97/36/1073349736.db2.gz QBHARSMEGMSQCW-VQIMIIECSA-N 0 1 381.521 -0.014 20 30 GBEDMN C[C@@H](CN1CCN(C)CC1)NC(=O)N1CCN(C(=O)CN2CCOCC2)CC1 ZINC000329136640 1072464713 /nfs/dbraw/zinc/46/47/13/1072464713.db2.gz CWNBLNYLASPMFC-KRWDZBQOSA-N 0 1 396.536 -0.987 20 30 GBEDMN C[C@H](CN1CCN(C)CC1)NC(=O)N1CCN(C(=O)CN2CCOCC2)CC1 ZINC000329136641 1072464796 /nfs/dbraw/zinc/46/47/96/1072464796.db2.gz CWNBLNYLASPMFC-QGZVFWFLSA-N 0 1 396.536 -0.987 20 30 GBEDMN O=S(=O)(C1CC1)N1CCC[C@@H]([NH+]=C([O-])N[C@H]2COC[C@H]2n2ccnn2)C1 ZINC000329220003 1073356094 /nfs/dbraw/zinc/35/60/94/1073356094.db2.gz AHINNICKTCUBSK-KWCYVHTRSA-N 0 1 384.462 -0.322 20 30 GBEDMN CN(C[C@H]1CCCN(C(=O)NC[C@@H]2CN(C)CCN2C)C1)S(C)(=O)=O ZINC000329227713 530288948 /nfs/dbraw/zinc/28/89/48/530288948.db2.gz IHAQAFJWNOXCEQ-HUUCEWRRSA-N 0 1 375.539 -0.250 20 30 GBEDMN CN(C[C@@H]1CCCN(C(=O)NC[C@@H]2CN(C)CCN2C)C1)S(C)(=O)=O ZINC000329227714 530288945 /nfs/dbraw/zinc/28/89/45/530288945.db2.gz IHAQAFJWNOXCEQ-LSDHHAIUSA-N 0 1 375.539 -0.250 20 30 GBEDMN Cn1ccnc(N2CCC[C@@H](NC(=O)NC[C@@H]3CN(C)CCN3C)C2)c1=O ZINC000329237969 1073356551 /nfs/dbraw/zinc/35/65/51/1073356551.db2.gz PJGUXKWVRMLSFG-HUUCEWRRSA-N 0 1 377.493 -0.502 20 30 GBEDMN Cn1ccnc(N2CCC[C@H](NC(=O)NC[C@@H]3CN(C)CCN3C)C2)c1=O ZINC000329237970 1073356640 /nfs/dbraw/zinc/35/66/40/1073356640.db2.gz PJGUXKWVRMLSFG-LSDHHAIUSA-N 0 1 377.493 -0.502 20 30 GBEDMN C[C@H](CNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)N1CCN(C)CC1 ZINC000329275023 1072478541 /nfs/dbraw/zinc/47/85/41/1072478541.db2.gz BKCBYQNQSDBOLO-GFCCVEGCSA-N 0 1 377.449 -0.974 20 30 GBEDMN C[C@@H](CNC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O)N1CCN(C)CC1 ZINC000329275025 1072478492 /nfs/dbraw/zinc/47/84/92/1072478492.db2.gz BKCBYQNQSDBOLO-LBPRGKRZSA-N 0 1 377.449 -0.974 20 30 GBEDMN O=C(N[C@H]1CCc2ncnn2C1)N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 ZINC000329321375 1072493119 /nfs/dbraw/zinc/49/31/19/1072493119.db2.gz JDLZFGCAKJCROD-UONOGXRCSA-N 0 1 398.489 -0.367 20 30 GBEDMN O=C(N[C@@H]1CCc2ncnn2C1)N1CCC[C@@H](S(=O)(=O)N2CCOCC2)C1 ZINC000329321382 1072493269 /nfs/dbraw/zinc/49/32/69/1072493269.db2.gz JDLZFGCAKJCROD-ZIAGYGMSSA-N 0 1 398.489 -0.367 20 30 GBEDMN C[C@H](CN1CCN(C)CC1)NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O ZINC000329337568 1072495116 /nfs/dbraw/zinc/49/51/16/1072495116.db2.gz YKFKZZITHPAYOQ-GFCCVEGCSA-N 0 1 377.449 -0.974 20 30 GBEDMN C[C@@H](CN1CCN(C)CC1)NC(=O)Cn1c(=O)c2c(ncn2C)n(C)c1=O ZINC000329337569 1072495630 /nfs/dbraw/zinc/49/56/30/1072495630.db2.gz YKFKZZITHPAYOQ-LBPRGKRZSA-N 0 1 377.449 -0.974 20 30 GBEDMN COCc1nc2n(n1)C[C@H](NC(=O)NC[C@@H]1CC[C@@H](C(=O)N(C)C)O1)CC2 ZINC000329371677 1073361207 /nfs/dbraw/zinc/36/12/07/1073361207.db2.gz KDRPOMRVJOFSSH-AGIUHOORSA-N 0 1 380.449 -0.121 20 30 GBEDMN COCc1nc2n(n1)C[C@H]([NH+]=C([O-])NC[C@@H]1CC[C@@H](C(=O)N(C)C)O1)CC2 ZINC000329371677 1073361202 /nfs/dbraw/zinc/36/12/02/1073361202.db2.gz KDRPOMRVJOFSSH-AGIUHOORSA-N 0 1 380.449 -0.121 20 30 GBEDMN COCc1nc2n(n1)C[C@H](NC(=O)NC[C@@H]1CC[C@H](C(=O)N(C)C)O1)CC2 ZINC000329371678 1073361238 /nfs/dbraw/zinc/36/12/38/1073361238.db2.gz KDRPOMRVJOFSSH-FRRDWIJNSA-N 0 1 380.449 -0.121 20 30 GBEDMN COCc1nc2n(n1)C[C@H]([NH+]=C([O-])NC[C@@H]1CC[C@H](C(=O)N(C)C)O1)CC2 ZINC000329371678 1073361232 /nfs/dbraw/zinc/36/12/32/1073361232.db2.gz KDRPOMRVJOFSSH-FRRDWIJNSA-N 0 1 380.449 -0.121 20 30 GBEDMN CN1CCN(C)[C@H](CNC(=O)N2CCCC[C@@H]2CCNS(C)(=O)=O)C1 ZINC000329395799 530289479 /nfs/dbraw/zinc/28/94/79/530289479.db2.gz XEFBULRGCSXFLV-HUUCEWRRSA-N 0 1 375.539 -0.060 20 30 GBEDMN CN1CCN(C)[C@H](CNC(=O)N2CCCC[C@H]2CCNS(C)(=O)=O)C1 ZINC000329395802 530289584 /nfs/dbraw/zinc/28/95/84/530289584.db2.gz XEFBULRGCSXFLV-LSDHHAIUSA-N 0 1 375.539 -0.060 20 30 GBEDMN CN1CCN(C)[C@@H](CNC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)C1 ZINC000329413545 1073363152 /nfs/dbraw/zinc/36/31/52/1073363152.db2.gz CJSHQJNVVSADQU-KRWDZBQOSA-N 0 1 380.537 -0.224 20 30 GBEDMN CN1CCN(C)[C@H](CNC(=O)N2CCN(CC(=O)N3CCCCC3)CC2)C1 ZINC000329413546 1073363520 /nfs/dbraw/zinc/36/35/20/1073363520.db2.gz CJSHQJNVVSADQU-QGZVFWFLSA-N 0 1 380.537 -0.224 20 30 GBEDMN CCN1CCN(CC(=O)NC2CCN([C@H]3CCN(C)C3=O)CC2)C(=O)C1=O ZINC000329425475 1073364323 /nfs/dbraw/zinc/36/43/23/1073364323.db2.gz IWSQRURGXJFKBJ-AWEZNQCLSA-N 0 1 379.461 -0.671 20 30 GBEDMN CCN1CCN(CC(=O)NC2CCN([C@@H]3CCN(C)C3=O)CC2)C(=O)C1=O ZINC000329425480 1073364158 /nfs/dbraw/zinc/36/41/58/1073364158.db2.gz IWSQRURGXJFKBJ-CQSZACIVSA-N 0 1 379.461 -0.671 20 30 GBEDMN C[C@H](O)CN1CCN(C(=O)NCCS(=O)(=O)N2CCSCC2)[C@@H](C)C1 ZINC000329458520 530289760 /nfs/dbraw/zinc/28/97/60/530289760.db2.gz RDOGVNVCVYJTFW-KBPBESRZSA-N 0 1 394.563 -0.334 20 30 GBEDMN C[C@H](O)CN1CCN(C(=O)NCCS(=O)(=O)N2CCSCC2)[C@H](C)C1 ZINC000329458521 530289735 /nfs/dbraw/zinc/28/97/35/530289735.db2.gz RDOGVNVCVYJTFW-KGLIPLIRSA-N 0 1 394.563 -0.334 20 30 GBEDMN COCc1nc2n(n1)C[C@H](NC(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1)CC2 ZINC000329481553 1073365837 /nfs/dbraw/zinc/36/58/37/1073365837.db2.gz PRAPGGKHUPZTQL-NWDGAFQWSA-N 0 1 386.478 -0.381 20 30 GBEDMN COCc1nc2n(n1)C[C@@H](NC(=O)N1CCN(S(C)(=O)=O)[C@@H](C)C1)CC2 ZINC000329481554 1073365338 /nfs/dbraw/zinc/36/53/38/1073365338.db2.gz PRAPGGKHUPZTQL-RYUDHWBXSA-N 0 1 386.478 -0.381 20 30 GBEDMN CN1CCN(C)[C@@H](CNC(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)C1 ZINC000329494494 1073365461 /nfs/dbraw/zinc/36/54/61/1073365461.db2.gz WUWUKKHAMIUIQC-HNNXBMFYSA-N 0 1 396.517 -0.452 20 30 GBEDMN CN1CCN(C)[C@H](CNC(=O)N2CCN(S(=O)(=O)c3cccnc3)CC2)C1 ZINC000329494495 1073365496 /nfs/dbraw/zinc/36/54/96/1073365496.db2.gz WUWUKKHAMIUIQC-OAHLLOKOSA-N 0 1 396.517 -0.452 20 30 GBEDMN CCCS(=O)(=O)NC1CCN(C(=O)NC[C@H]2CN(C)CCN2C)CC1 ZINC000329498061 530289547 /nfs/dbraw/zinc/28/95/47/530289547.db2.gz XSPAVBLXOQDHEK-HNNXBMFYSA-N 0 1 375.539 -0.060 20 30 GBEDMN CCCS(=O)(=O)NC1CCN(C(=O)NC[C@@H]2CN(C)CCN2C)CC1 ZINC000329498062 530289702 /nfs/dbraw/zinc/28/97/02/530289702.db2.gz XSPAVBLXOQDHEK-OAHLLOKOSA-N 0 1 375.539 -0.060 20 30 GBEDMN CCc1cc(C(=O)N2CCN(CC(=O)N[C@@H]3CCS(=O)(=O)C3)CC2)n[nH]1 ZINC000329580885 1073368560 /nfs/dbraw/zinc/36/85/60/1073368560.db2.gz LEMBYFXXVFTLPQ-CYBMUJFWSA-N 0 1 383.474 -0.127 20 30 GBEDMN CCc1cc(C(=O)N2CCN(CC(=O)N[C@H]3CCS(=O)(=O)C3)CC2)n[nH]1 ZINC000329580886 1073368884 /nfs/dbraw/zinc/36/88/84/1073368884.db2.gz LEMBYFXXVFTLPQ-ZDUSSCGKSA-N 0 1 383.474 -0.127 20 30 GBEDMN Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)NC[C@H]1CN(C)CCN1C ZINC000329605708 1073370117 /nfs/dbraw/zinc/37/01/17/1073370117.db2.gz MFEGALPKAPFWME-OCCSQVGLSA-N 0 1 386.522 -0.094 20 30 GBEDMN Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)NC[C@@H]1CN(C)CCN1C ZINC000329605709 1073370060 /nfs/dbraw/zinc/37/00/60/1073370060.db2.gz MFEGALPKAPFWME-TZMCWYRMSA-N 0 1 386.522 -0.094 20 30 GBEDMN COCc1nc2n(n1)C[C@H](NC([O-])=[NH+]CCC(=O)N1CCN(C)CC1)CC2 ZINC000329768445 1073382456 /nfs/dbraw/zinc/38/24/56/1073382456.db2.gz GQAVFHLKYROJIP-CYBMUJFWSA-N 0 1 379.465 -0.593 20 30 GBEDMN COCc1nc2n(n1)C[C@@H](NC([O-])=[NH+]CCC(=O)N1CCN(C)CC1)CC2 ZINC000329768446 1073382368 /nfs/dbraw/zinc/38/23/68/1073382368.db2.gz GQAVFHLKYROJIP-ZDUSSCGKSA-N 0 1 379.465 -0.593 20 30 GBEDMN COCc1nc2n(n1)C[C@H](NC(=O)N1CCN(C(=O)[C@@H]3CCCO3)CC1)CC2 ZINC000329784951 1073383069 /nfs/dbraw/zinc/38/30/69/1073383069.db2.gz WOALCOYQEGTVGO-KGLIPLIRSA-N 0 1 392.460 -0.024 20 30 GBEDMN COCc1nc2n(n1)C[C@H](NC(=O)N1CCN(C(=O)[C@H]3CCCO3)CC1)CC2 ZINC000329784952 1073383050 /nfs/dbraw/zinc/38/30/50/1073383050.db2.gz WOALCOYQEGTVGO-ZIAGYGMSSA-N 0 1 392.460 -0.024 20 30 GBEDMN COCc1nc2n(n1)C[C@H]([NH+]=C([O-])N[C@H]1CCCN(S(C)(=O)=O)C1)CC2 ZINC000329792477 1073383090 /nfs/dbraw/zinc/38/30/90/1073383090.db2.gz AESWVDPGCKSHOO-NWDGAFQWSA-N 0 1 386.478 -0.333 20 30 GBEDMN COCc1nc2n(n1)C[C@H]([NH+]=C([O-])N[C@@H]1CCCN(S(C)(=O)=O)C1)CC2 ZINC000329792478 1073382944 /nfs/dbraw/zinc/38/29/44/1073382944.db2.gz AESWVDPGCKSHOO-VXGBXAGGSA-N 0 1 386.478 -0.333 20 30 GBEDMN CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)N[C@@H]1CCc3c[nH]nc3C1)C2 ZINC000329796711 1073382977 /nfs/dbraw/zinc/38/29/77/1073382977.db2.gz DZGGJHRSUSSVSW-GFCCVEGCSA-N 0 1 388.432 -0.857 20 30 GBEDMN CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)N[C@H]1CCc3c[nH]nc3C1)C2 ZINC000329796712 1073382829 /nfs/dbraw/zinc/38/28/29/1073382829.db2.gz DZGGJHRSUSSVSW-LBPRGKRZSA-N 0 1 388.432 -0.857 20 30 GBEDMN COCc1nc2n(n1)C[C@H](NC(=O)N1CCCN(S(C)(=O)=O)CC1)CC2 ZINC000329800095 1073314059 /nfs/dbraw/zinc/31/40/59/1073314059.db2.gz IDLUVJDLVHVNJY-GFCCVEGCSA-N 0 1 386.478 -0.379 20 30 GBEDMN COCc1nc2n(n1)C[C@@H](NC(=O)N1CCCN(S(C)(=O)=O)CC1)CC2 ZINC000329800097 1073313977 /nfs/dbraw/zinc/31/39/77/1073313977.db2.gz IDLUVJDLVHVNJY-LBPRGKRZSA-N 0 1 386.478 -0.379 20 30 GBEDMN C[C@H](O)CN1CCN(C(=O)NCCS(=O)(=O)N2CCSCC2)C[C@@H]1C ZINC000329817453 530291137 /nfs/dbraw/zinc/29/11/37/530291137.db2.gz FUISRHGJKWBJAO-KBPBESRZSA-N 0 1 394.563 -0.334 20 30 GBEDMN C[C@H](O)CN1CCN(C(=O)NCCS(=O)(=O)N2CCSCC2)C[C@H]1C ZINC000329817459 530291017 /nfs/dbraw/zinc/29/10/17/530291017.db2.gz FUISRHGJKWBJAO-KGLIPLIRSA-N 0 1 394.563 -0.334 20 30 GBEDMN CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)N[C@@H]1CCCc3cn[nH]c31)C2 ZINC000329855132 1073385550 /nfs/dbraw/zinc/38/55/50/1073385550.db2.gz XBQMHMWEUJTQHO-GFCCVEGCSA-N 0 1 388.432 -0.337 20 30 GBEDMN CN(C)C(=O)Cn1nc2n(c1=O)CCN(C(=O)N[C@H]1CCCc3cn[nH]c31)C2 ZINC000329855133 1073385308 /nfs/dbraw/zinc/38/53/08/1073385308.db2.gz XBQMHMWEUJTQHO-LBPRGKRZSA-N 0 1 388.432 -0.337 20 30 GBEDMN CCS(=O)(=O)N1CCN(C(=O)N[C@@H]2CCc3nc(COC)nn3C2)CC1 ZINC000329858042 1073385392 /nfs/dbraw/zinc/38/53/92/1073385392.db2.gz ZUGDZRLOJQRRPP-GFCCVEGCSA-N 0 1 386.478 -0.379 20 30 GBEDMN CCS(=O)(=O)N1CCN(C(=O)N[C@H]2CCc3nc(COC)nn3C2)CC1 ZINC000329858047 1073385533 /nfs/dbraw/zinc/38/55/33/1073385533.db2.gz ZUGDZRLOJQRRPP-LBPRGKRZSA-N 0 1 386.478 -0.379 20 30 GBEDMN CC(C)(O)CN1CCN(C(=O)NCCS(=O)(=O)N2CCSCC2)CC1 ZINC000329901737 530291027 /nfs/dbraw/zinc/29/10/27/530291027.db2.gz HEFDDVHKBFYWGJ-UHFFFAOYSA-N 0 1 394.563 -0.333 20 30 GBEDMN CC(=O)N1CCN(C(=O)CCNC(=O)N2CCN(C3CCOCC3)CC2)CC1 ZINC000329998261 1073391385 /nfs/dbraw/zinc/39/13/85/1073391385.db2.gz RZXAFXJXJMBFGB-UHFFFAOYSA-N 0 1 395.504 -0.222 20 30 GBEDMN Cc1nc2n(n1)C[C@H](NC(=O)Nc1cnn(CC(=O)N3CCOCC3)c1)CC2 ZINC000330000942 1073391659 /nfs/dbraw/zinc/39/16/59/1073391659.db2.gz XIKMUMIPCFUAHY-CYBMUJFWSA-N 0 1 388.432 -0.017 20 30 GBEDMN Cc1nc2n(n1)C[C@@H](NC(=O)Nc1cnn(CC(=O)N3CCOCC3)c1)CC2 ZINC000330000943 1073391776 /nfs/dbraw/zinc/39/17/76/1073391776.db2.gz XIKMUMIPCFUAHY-ZDUSSCGKSA-N 0 1 388.432 -0.017 20 30 GBEDMN CN1CCN(c2ccc(CNC(=O)N3CC[C@H](S(N)(=O)=O)C3)cn2)CC1 ZINC000330011525 1073392230 /nfs/dbraw/zinc/39/22/30/1073392230.db2.gz JBEWLWUPFIQXCL-AWEZNQCLSA-N 0 1 382.490 -0.390 20 30 GBEDMN CN1CCN(c2ccc(CNC(=O)N3CC[C@@H](S(N)(=O)=O)C3)cn2)CC1 ZINC000330011526 1073392432 /nfs/dbraw/zinc/39/24/32/1073392432.db2.gz JBEWLWUPFIQXCL-CQSZACIVSA-N 0 1 382.490 -0.390 20 30 GBEDMN CC[C@H](NC(=O)N1CCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1)C(=O)N1CCOCC1 ZINC000330113036 1073396038 /nfs/dbraw/zinc/39/60/38/1073396038.db2.gz CLGYIQYHMVZHCX-HOTGVXAUSA-N 0 1 395.504 -0.224 20 30 GBEDMN CC[C@H](NC(=O)N1CCN(C(=O)[C@H]2CCC[N@H+]2C)CC1)C(=O)N1CCOCC1 ZINC000330113039 1073395945 /nfs/dbraw/zinc/39/59/45/1073395945.db2.gz CLGYIQYHMVZHCX-JKSUJKDBSA-N 0 1 395.504 -0.224 20 30 GBEDMN C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1CCN(C(=O)[C@@H]2CCC[N@H+]2C)CC1 ZINC000330133413 1073396728 /nfs/dbraw/zinc/39/67/28/1073396728.db2.gz RBAMZOMTVBFWEQ-KFWWJZLASA-N 0 1 386.518 -0.243 20 30 GBEDMN C[C@H](C(=O)N[C@@H]1CCS(=O)(=O)C1)N1CCN(C(=O)[C@H]2CCC[N@H+]2C)CC1 ZINC000330133414 1073396193 /nfs/dbraw/zinc/39/61/93/1073396193.db2.gz RBAMZOMTVBFWEQ-RBSFLKMASA-N 0 1 386.518 -0.243 20 30 GBEDMN O=C(CN1CCOCC1)N1CCN(C(=O)N[C@H]2CCn3ccnc3C2)CC1 ZINC000330189377 1073399464 /nfs/dbraw/zinc/39/94/64/1073399464.db2.gz LTDRFTIXXNBMIO-HNNXBMFYSA-N 0 1 376.461 -0.412 20 30 GBEDMN O=C(CN1CCOCC1)N1CCN(C(=O)N[C@@H]2CCn3ccnc3C2)CC1 ZINC000330189378 1073399250 /nfs/dbraw/zinc/39/92/50/1073399250.db2.gz LTDRFTIXXNBMIO-OAHLLOKOSA-N 0 1 376.461 -0.412 20 30 GBEDMN COCc1nc2n(n1)C[C@H](NC(=O)N(C)[C@H]1CCN(S(C)(=O)=O)C1)CC2 ZINC000330199173 1073399660 /nfs/dbraw/zinc/39/96/60/1073399660.db2.gz UZKVDSWCEZGGCX-NEPJUHHUSA-N 0 1 386.478 -0.381 20 30 GBEDMN COCc1nc2n(n1)C[C@H](NC(=O)N(C)[C@@H]1CCN(S(C)(=O)=O)C1)CC2 ZINC000330199174 1073399379 /nfs/dbraw/zinc/39/93/79/1073399379.db2.gz UZKVDSWCEZGGCX-VXGBXAGGSA-N 0 1 386.478 -0.381 20 30 GBEDMN C[C@H](CNC(=O)N1CCC[C@H](n2cnc(C(N)=O)n2)C1)CN1CCOCC1 ZINC000330336734 1073419957 /nfs/dbraw/zinc/41/99/57/1073419957.db2.gz SRQIYJYFJALYEW-KGLIPLIRSA-N 0 1 379.465 -0.104 20 30 GBEDMN C[C@H](C[NH+]=C([O-])N1CCC[C@H](n2cnc(C(N)=O)n2)C1)CN1CCOCC1 ZINC000330336734 1073419948 /nfs/dbraw/zinc/41/99/48/1073419948.db2.gz SRQIYJYFJALYEW-KGLIPLIRSA-N 0 1 379.465 -0.104 20 30 GBEDMN C[C@H](CNC(=O)N1CCC[C@@H](n2cnc(C(N)=O)n2)C1)CN1CCOCC1 ZINC000330336735 1073419796 /nfs/dbraw/zinc/41/97/96/1073419796.db2.gz SRQIYJYFJALYEW-ZIAGYGMSSA-N 0 1 379.465 -0.104 20 30 GBEDMN C[C@H](C[NH+]=C([O-])N1CCC[C@@H](n2cnc(C(N)=O)n2)C1)CN1CCOCC1 ZINC000330336735 1073419785 /nfs/dbraw/zinc/41/97/85/1073419785.db2.gz SRQIYJYFJALYEW-ZIAGYGMSSA-N 0 1 379.465 -0.104 20 30 GBEDMN CCS(=O)(=O)N1CCC(NC(=O)N[C@@H](C)CN2CCN(C)CC2)CC1 ZINC000330484740 530274170 /nfs/dbraw/zinc/27/41/70/530274170.db2.gz YQDGGMMNFSIXGJ-AWEZNQCLSA-N 0 1 375.539 -0.060 20 30 GBEDMN CCS(=O)(=O)N1CCC(NC(=O)N[C@H](C)CN2CCN(C)CC2)CC1 ZINC000330484741 530274388 /nfs/dbraw/zinc/27/43/88/530274388.db2.gz YQDGGMMNFSIXGJ-CQSZACIVSA-N 0 1 375.539 -0.060 20 30 GBEDMN CC(C)NC(=O)C(=O)N1CCN(C(=O)N[C@@H](C)CN2CCN(C)CC2)CC1 ZINC000330642214 1073150657 /nfs/dbraw/zinc/15/06/57/1073150657.db2.gz FYMBZSVSVQBGCR-HNNXBMFYSA-N 0 1 382.509 -0.795 20 30 GBEDMN CC(C)NC(=O)C(=O)N1CCN(C(=O)N[C@H](C)CN2CCN(C)CC2)CC1 ZINC000330642215 1073150567 /nfs/dbraw/zinc/15/05/67/1073150567.db2.gz FYMBZSVSVQBGCR-OAHLLOKOSA-N 0 1 382.509 -0.795 20 30 GBEDMN C[C@H](CN1CCN(C)CC1)NC(=O)N[C@@H]1CCCC[C@@H]1NS(C)(=O)=O ZINC000330721842 530276578 /nfs/dbraw/zinc/27/65/78/530276578.db2.gz XPHMMRPQVSVCIA-KFWWJZLASA-N 0 1 375.539 -0.014 20 30 GBEDMN C[C@H](CN1CCN(C)CC1)NC(=O)N[C@@H]1CCCC[C@H]1NS(C)(=O)=O ZINC000330721843 530276363 /nfs/dbraw/zinc/27/63/63/530276363.db2.gz XPHMMRPQVSVCIA-RBSFLKMASA-N 0 1 375.539 -0.014 20 30 GBEDMN CC(C)NS(=O)(=O)[C@H]1CCN(C(=O)N[C@H](C)CN2CCN(C)CC2)C1 ZINC000331211177 530279191 /nfs/dbraw/zinc/27/91/91/530279191.db2.gz ITEZXLKUSSWQSI-CABCVRRESA-N 0 1 375.539 -0.062 20 30 GBEDMN CC(C)NS(=O)(=O)[C@@H]1CCN(C(=O)N[C@H](C)CN2CCN(C)CC2)C1 ZINC000331211178 530279126 /nfs/dbraw/zinc/27/91/26/530279126.db2.gz ITEZXLKUSSWQSI-HUUCEWRRSA-N 0 1 375.539 -0.062 20 30 GBEDMN CNS(=O)(=O)NC1CCN(C(=O)NC[C@H]2CN(CC(C)C)CCO2)CC1 ZINC000331355037 1073164223 /nfs/dbraw/zinc/16/42/23/1073164223.db2.gz QCVYALWNKNNRMP-HNNXBMFYSA-N 0 1 391.538 -0.225 20 30 GBEDMN CNS(=O)(=O)NC1CCN(C(=O)NC[C@H]2C[N@@H+](CC(C)C)CCO2)CC1 ZINC000331355037 1073164219 /nfs/dbraw/zinc/16/42/19/1073164219.db2.gz QCVYALWNKNNRMP-HNNXBMFYSA-N 0 1 391.538 -0.225 20 30 GBEDMN CNS(=O)(=O)NC1CCN(C(=O)NC[C@@H]2CN(CC(C)C)CCO2)CC1 ZINC000331355038 1073164249 /nfs/dbraw/zinc/16/42/49/1073164249.db2.gz QCVYALWNKNNRMP-OAHLLOKOSA-N 0 1 391.538 -0.225 20 30 GBEDMN CNS(=O)(=O)NC1CCN(C(=O)NC[C@@H]2C[N@@H+](CC(C)C)CCO2)CC1 ZINC000331355038 1073164247 /nfs/dbraw/zinc/16/42/47/1073164247.db2.gz QCVYALWNKNNRMP-OAHLLOKOSA-N 0 1 391.538 -0.225 20 30 GBEDMN CN(C)S(=O)(=O)NCCNC(=O)NCC1(N2CCOCC2)CCCCC1 ZINC000331356215 1073164190 /nfs/dbraw/zinc/16/41/90/1073164190.db2.gz RQNOUBAPISWSAM-UHFFFAOYSA-N 0 1 391.538 -0.079 20 30 GBEDMN CC#CCN(C)S(=O)(=O)CCCS(=O)(=O)Nc1cncc(OC)n1 ZINC000348341886 530168732 /nfs/dbraw/zinc/16/87/32/530168732.db2.gz IOSCYKGDPAFSRX-UHFFFAOYSA-N 0 1 376.460 -0.098 20 30 GBEDMN COc1cc(NS(=O)(=O)CCCS(=O)(=O)N2CC(C)(C#N)C2)ncn1 ZINC000348343050 530073243 /nfs/dbraw/zinc/07/32/43/530073243.db2.gz JKDCUKPUEFDRLU-UHFFFAOYSA-N 0 1 389.459 -0.208 20 30 GBEDMN COc1cc(NS(=O)(=O)CCCS(=O)(=O)N2CC(C#N)C2)ncn1 ZINC000348344914 530329813 /nfs/dbraw/zinc/32/98/13/530329813.db2.gz LBPAUTLAZGANEM-UHFFFAOYSA-N 0 1 375.432 -0.598 20 30 GBEDMN CC#CCN(C)S(=O)(=O)CCCS(=O)(=O)Nc1cc(OC)ncn1 ZINC000348354741 530074009 /nfs/dbraw/zinc/07/40/09/530074009.db2.gz TUVSGJWOFJGOER-UHFFFAOYSA-N 0 1 376.460 -0.098 20 30 GBEDMN COc1cncc(NS(=O)(=O)CCCS(=O)(=O)N2CC(C)(C#N)C2)n1 ZINC000348356485 530177275 /nfs/dbraw/zinc/17/72/75/530177275.db2.gz VMAGMWIAJWMIMX-UHFFFAOYSA-N 0 1 389.459 -0.208 20 30 GBEDMN COc1cncc(NS(=O)(=O)CCCCS(=O)(=O)N2CC(C#N)C2)n1 ZINC000348443546 530177217 /nfs/dbraw/zinc/17/72/17/530177217.db2.gz CLBZMKPRUSPUOL-UHFFFAOYSA-N 0 1 389.459 -0.208 20 30 GBEDMN COc1cc(NS(=O)(=O)CCCCS(=O)(=O)N2CC(C#N)C2)ncn1 ZINC000348446920 530331136 /nfs/dbraw/zinc/33/11/36/530331136.db2.gz DEGLSCHBQRNCRZ-UHFFFAOYSA-N 0 1 389.459 -0.208 20 30 GBEDMN CC[C@@H](C#N)NS(=O)(=O)CCCS(=O)(=O)N1C[C@@H]2CCN(C)[C@@H]2C1 ZINC000349455845 530076868 /nfs/dbraw/zinc/07/68/68/530076868.db2.gz CZONZZQTNRGWPZ-MELADBBJSA-N 0 1 378.520 -0.436 20 30 GBEDMN CN1CC[C@@H]2CN(S(=O)(=O)CCCS(=O)(=O)N(CC#N)C3CC3)C[C@@H]21 ZINC000349457244 530076804 /nfs/dbraw/zinc/07/68/04/530076804.db2.gz FCOYVBCSBNVULA-HIFRSBDPSA-N 0 1 390.531 -0.340 20 30 GBEDMN CCn1ncc(C#N)c1NS(=O)(=O)CCCS(=O)(=O)N1CC(C)(O)C1 ZINC000349457250 530333121 /nfs/dbraw/zinc/33/31/21/530333121.db2.gz FELQVCYTDCVNKR-UHFFFAOYSA-N 0 1 391.475 -0.697 20 30 GBEDMN CN1CC[C@@H]2CN(S(=O)(=O)CCCS(=O)(=O)N(CC#N)CC#N)C[C@@H]21 ZINC000349460198 530077507 /nfs/dbraw/zinc/07/75/07/530077507.db2.gz GIIZFGKWIHWGPA-KGLIPLIRSA-N 0 1 389.503 -0.979 20 30 GBEDMN CC#CCN(C)S(=O)(=O)CCCS(=O)(=O)Nc1cc(N(C)C)ncn1 ZINC000349462157 530077511 /nfs/dbraw/zinc/07/75/11/530077511.db2.gz SGAQEIVBEMMROH-UHFFFAOYSA-N 0 1 389.503 -0.041 20 30 GBEDMN Cc1[nH]nc(NS(=O)(=O)CCCS(=O)(=O)N2CC(O)(CC#N)C2)c1C ZINC000349462664 530077937 /nfs/dbraw/zinc/07/79/37/530077937.db2.gz SXDDRKQNQRYBTI-UHFFFAOYSA-N 0 1 391.475 -0.551 20 30 GBEDMN CC[C@H]1CN(C)CCCN1S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C#N ZINC000349462980 530077811 /nfs/dbraw/zinc/07/78/11/530077811.db2.gz AWQZEMWMQMVVQZ-KBPBESRZSA-N 0 1 380.536 -0.046 20 30 GBEDMN CC[C@@H]1CN(C)CCCN1S(=O)(=O)CCCS(=O)(=O)N[C@@H](C)C#N ZINC000349462983 530077826 /nfs/dbraw/zinc/07/78/26/530077826.db2.gz AWQZEMWMQMVVQZ-UONOGXRCSA-N 0 1 380.536 -0.046 20 30 GBEDMN CC[C@H](C#N)N(C)S(=O)(=O)CCCS(=O)(=O)N1C[C@@H]2CCN(C)[C@@H]2C1 ZINC000349463122 530332203 /nfs/dbraw/zinc/33/22/03/530332203.db2.gz JBIMIBBQHQABNP-RRFJBIMHSA-N 0 1 392.547 -0.094 20 30 GBEDMN CC[C@@H](C#N)N(C)S(=O)(=O)CCCS(=O)(=O)N1C[C@@H]2CCN(C)[C@@H]2C1 ZINC000349463123 530332291 /nfs/dbraw/zinc/33/22/91/530332291.db2.gz JBIMIBBQHQABNP-SOUVJXGZSA-N 0 1 392.547 -0.094 20 30 GBEDMN CN1CC[C@@H]2CN(S(=O)(=O)c3ccccc3S(=O)(=O)NCC#N)C[C@@H]21 ZINC000349464081 530078174 /nfs/dbraw/zinc/07/81/74/530078174.db2.gz ZQTGNXDGHRFPTG-OLZOCXBDSA-N 0 1 384.483 -0.187 20 30 GBEDMN CCN(CC#N)S(=O)(=O)CCCS(=O)(=O)N1C[C@@H]2CCN(C)[C@@H]2C1 ZINC000349464452 530078304 /nfs/dbraw/zinc/07/83/04/530078304.db2.gz JKHOOBYZQJMQIU-UONOGXRCSA-N 0 1 378.520 -0.483 20 30 GBEDMN CC#CCN(C)S(=O)(=O)CCCS(=O)(=O)Nc1nc(SC)n[nH]1 ZINC000349464829 530078230 /nfs/dbraw/zinc/07/82/30/530078230.db2.gz WXMQXYFVBYMXGR-UHFFFAOYSA-N 0 1 381.505 -0.057 20 30 GBEDMN Cc1cc(NS(=O)(=O)CCCS(=O)(=O)N2CC(O)(CC#N)C2)ccn1 ZINC000349464855 530078348 /nfs/dbraw/zinc/07/83/48/530078348.db2.gz WXYBGAKTRXSIDA-UHFFFAOYSA-N 0 1 388.471 -0.766 20 30 GBEDMN CC#CCN(C)S(=O)(=O)CCCS(=O)(=O)Nc1ccc(OC)nn1 ZINC000349465016 530078251 /nfs/dbraw/zinc/07/82/51/530078251.db2.gz XPUWEOYCUQRRSL-UHFFFAOYSA-N 0 1 376.460 -0.098 20 30 GBEDMN CN(C(C)(C)C#N)S(=O)(=O)CCCS(=O)(=O)N1C[C@@H]2CCN(C)[C@@H]2C1 ZINC000349465341 530078338 /nfs/dbraw/zinc/07/83/38/530078338.db2.gz KQJNDPQCIDXRSM-UONOGXRCSA-N 0 1 392.547 -0.094 20 30 GBEDMN CCn1ncc(C#N)c1NS(=O)(=O)CCCS(=O)(=O)N1CCCO1 ZINC000349472591 530337802 /nfs/dbraw/zinc/33/78/02/530337802.db2.gz WTBAFOLNAMKXRT-UHFFFAOYSA-N 0 1 377.448 -0.126 20 30 GBEDMN CN1CC[C@@H]2CN(S(=O)(=O)CCCS(=O)(=O)NC3(C#N)CC3)C[C@@H]21 ZINC000349472920 530339120 /nfs/dbraw/zinc/33/91/20/530339120.db2.gz XOOXCNPEVOZZBG-OLZOCXBDSA-N 0 1 376.504 -0.682 20 30 GBEDMN CC(C)[C@@H](C#N)NS(=O)(=O)CCCS(=O)(=O)N1C[C@@H]2CCN(C)[C@@H]2C1 ZINC000349472970 530339094 /nfs/dbraw/zinc/33/90/94/530339094.db2.gz XUHWNTSKIRVJPY-RRFJBIMHSA-N 0 1 392.547 -0.190 20 30 GBEDMN CC(C)[C@H](C#N)NS(=O)(=O)CCCS(=O)(=O)N1C[C@@H]2CCN(C)[C@@H]2C1 ZINC000349472971 530079892 /nfs/dbraw/zinc/07/98/92/530079892.db2.gz XUHWNTSKIRVJPY-SOUVJXGZSA-N 0 1 392.547 -0.190 20 30 GBEDMN C[C@H](C#N)N(C)S(=O)(=O)CCCS(=O)(=O)N1C[C@@H]2CCN(C)[C@@H]2C1 ZINC000349473672 530079767 /nfs/dbraw/zinc/07/97/67/530079767.db2.gz YTZRFDGKNBTWIX-HZSPNIEDSA-N 0 1 378.520 -0.484 20 30 GBEDMN C[C@@H](C#N)N(C)S(=O)(=O)CCCS(=O)(=O)N1C[C@@H]2CCN(C)[C@@H]2C1 ZINC000349473673 530079875 /nfs/dbraw/zinc/07/98/75/530079875.db2.gz YTZRFDGKNBTWIX-MELADBBJSA-N 0 1 378.520 -0.484 20 30 GBEDMN CC[C@H]1CN(C)CCCN1S(=O)(=O)CCCS(=O)(=O)N(C)CC#N ZINC000349476951 530333618 /nfs/dbraw/zinc/33/36/18/530333618.db2.gz HVUOLKIUYQRBQI-AWEZNQCLSA-N 0 1 380.536 -0.092 20 30 GBEDMN CC[C@@H]1CN(C)CCCN1S(=O)(=O)CCCS(=O)(=O)N(C)CC#N ZINC000349476952 530333793 /nfs/dbraw/zinc/33/37/93/530333793.db2.gz HVUOLKIUYQRBQI-CQSZACIVSA-N 0 1 380.536 -0.092 20 30 GBEDMN CSc1n[nH]c(NS(=O)(=O)CCCS(=O)(=O)N2CC(C)(C#N)C2)n1 ZINC000349478860 530080588 /nfs/dbraw/zinc/08/05/88/530080588.db2.gz STALWBHEKMAGOE-UHFFFAOYSA-N 0 1 394.504 -0.166 20 30 GBEDMN COc1ccc(NS(=O)(=O)CCCS(=O)(=O)N2CC(C)(C#N)C2)nn1 ZINC000349479682 530080779 /nfs/dbraw/zinc/08/07/79/530080779.db2.gz VEMREIGSVHKPTG-UHFFFAOYSA-N 0 1 389.459 -0.208 20 30 GBEDMN Cn1ccc(NS(=O)(=O)CCCS(=O)(=O)N2CC[C@@](F)(C#N)C2)n1 ZINC000349485698 530334418 /nfs/dbraw/zinc/33/44/18/530334418.db2.gz ATIUXGLWKUTYQK-GFCCVEGCSA-N 0 1 379.439 -0.181 20 30 GBEDMN Cn1ccc(NS(=O)(=O)CCCS(=O)(=O)N2CC[C@](F)(C#N)C2)n1 ZINC000349485699 530334400 /nfs/dbraw/zinc/33/44/00/530334400.db2.gz ATIUXGLWKUTYQK-LBPRGKRZSA-N 0 1 379.439 -0.181 20 30 GBEDMN Cc1[nH]nc([N-]S(=O)(=O)CCCS(=O)(=O)N2CC([NH+](C)C)C2)c1C#N ZINC000349494497 530334860 /nfs/dbraw/zinc/33/48/60/530334860.db2.gz CSULYRSGPDQBHK-UHFFFAOYSA-N 0 1 390.491 -0.703 20 30 GBEDMN CCn1ncc(C#N)c1NS(=O)(=O)CCCS(=O)(=O)N1CC(C#N)C1 ZINC000349495911 530335263 /nfs/dbraw/zinc/33/52/63/530335263.db2.gz GINQJIKLZBYBNM-UHFFFAOYSA-N 0 1 386.459 -0.308 20 30 GBEDMN CSc1n[nH]c(NS(=O)(=O)CCCS(=O)(=O)N2CC(C#N)C2)n1 ZINC000349496900 530335541 /nfs/dbraw/zinc/33/55/41/530335541.db2.gz HTWMEOKGQPVFFW-UHFFFAOYSA-N 0 1 380.477 -0.556 20 30 GBEDMN CCn1ncc(C#N)c1NS(=O)(=O)CCCS(=O)(=O)N1CCCOC1 ZINC000349498298 530335132 /nfs/dbraw/zinc/33/51/32/530335132.db2.gz CCIOYZMXJVGGQY-UHFFFAOYSA-N 0 1 391.475 -0.084 20 30 GBEDMN CN(C)c1cc(NS(=O)(=O)CCCS(=O)(=O)N2CC(C#N)C2)ncn1 ZINC000349502332 530336052 /nfs/dbraw/zinc/33/60/52/530336052.db2.gz NTNYCRIWSJPJBC-UHFFFAOYSA-N 0 1 388.475 -0.540 20 30 GBEDMN CCn1ncc(C#N)c1NS(=O)(=O)CCCS(=O)(=O)N1CC(OC)C1 ZINC000349502807 530335161 /nfs/dbraw/zinc/33/51/61/530335161.db2.gz PAVQIGIDGSPXLR-UHFFFAOYSA-N 0 1 391.475 -0.433 20 30 GBEDMN CCn1ncc(C#N)c1NS(=O)(=O)CCCS(=O)(=O)N1CCOC1 ZINC000349504537 530335078 /nfs/dbraw/zinc/33/50/78/530335078.db2.gz ISAWJNYSKUKIBM-UHFFFAOYSA-N 0 1 377.448 -0.474 20 30 GBEDMN C[NH+](C)C1CN(S(=O)(=O)CCCS(=O)(=O)[N-]c2ncccc2C#N)C1 ZINC000349504686 530335250 /nfs/dbraw/zinc/33/52/50/530335250.db2.gz QUSNVUDTKKFDTR-UHFFFAOYSA-N 0 1 387.487 -0.339 20 30 GBEDMN N#CCN(CC#N)S(=O)(=O)CCCS(=O)(=O)N1CCCc2[nH]ncc21 ZINC000349508768 530336770 /nfs/dbraw/zinc/33/67/70/530336770.db2.gz ZJFKYFZLQXTHKU-UHFFFAOYSA-N 0 1 386.459 -0.439 20 30 GBEDMN N#CC1CN(S(=O)(=O)CCCS(=O)(=O)Nc2cc3ccccn3n2)C1 ZINC000349509862 530170205 /nfs/dbraw/zinc/17/02/05/530170205.db2.gz ZKJMQQCNXKPTBA-UHFFFAOYSA-N 0 1 383.455 0.251 20 30 GBEDMN CCn1ncc(C#N)c1NS(=O)(=O)CCCS(=O)(=O)N1CC(CO)C1 ZINC000349511840 530336619 /nfs/dbraw/zinc/33/66/19/530336619.db2.gz RHGJPBPEPYXQEG-UHFFFAOYSA-N 0 1 391.475 -0.840 20 30 GBEDMN CCn1ncc(C#N)c1NS(=O)(=O)CCCS(=O)(=O)N1CC[C@@H](O)C1 ZINC000349514642 530337117 /nfs/dbraw/zinc/33/71/17/530337117.db2.gz AAGHNANIIYIRAE-GFCCVEGCSA-N 0 1 391.475 -0.697 20 30 GBEDMN CCn1ncc(C#N)c1NS(=O)(=O)CCCS(=O)(=O)N1CC[C@H](O)C1 ZINC000349517193 530337223 /nfs/dbraw/zinc/33/72/23/530337223.db2.gz AAGHNANIIYIRAE-LBPRGKRZSA-N 0 1 391.475 -0.697 20 30 GBEDMN Cn1ccc(NS(=O)(=O)CCCS(=O)(=O)N2CCN(CC#N)CC2)n1 ZINC000349525924 530339151 /nfs/dbraw/zinc/33/91/51/530339151.db2.gz SGIFEKRFMMQLNS-UHFFFAOYSA-N 0 1 390.491 -0.977 20 30 GBEDMN CCN1CCCN(S(=O)(=O)CCCS(=O)(=O)NC2(C#N)CC2)CC1 ZINC000349531415 530088714 /nfs/dbraw/zinc/08/87/14/530088714.db2.gz IMSBCQZUCQHLCO-UHFFFAOYSA-N 0 1 378.520 -0.291 20 30 GBEDMN CCN1CCCN(S(=O)(=O)CCCS(=O)(=O)N(C)[C@@H](C)C#N)CC1 ZINC000349531887 530088929 /nfs/dbraw/zinc/08/89/29/530088929.db2.gz NKWCJMGSGFGJHB-AWEZNQCLSA-N 0 1 380.536 -0.092 20 30 GBEDMN CCN1CCCN(S(=O)(=O)CCCS(=O)(=O)N(C)[C@H](C)C#N)CC1 ZINC000349531888 530088925 /nfs/dbraw/zinc/08/89/25/530088925.db2.gz NKWCJMGSGFGJHB-CQSZACIVSA-N 0 1 380.536 -0.092 20 30 GBEDMN C=C[C@@H]1OCC[C@H]1NS(=O)(=O)CCCS(=O)(=O)Nc1ccn(C)n1 ZINC000349540329 530090580 /nfs/dbraw/zinc/09/05/80/530090580.db2.gz YSYIJQIDWSSOOY-NEPJUHHUSA-N 0 1 378.476 -0.185 20 30 GBEDMN CCn1ncc(C#N)c1NS(=O)(=O)CCCS(=O)(=O)N[C@@H]1CC[C@H]1O ZINC000349543496 530340444 /nfs/dbraw/zinc/34/04/44/530340444.db2.gz ZBGOUXDHOJVWQA-VXGBXAGGSA-N 0 1 391.475 -0.651 20 30 GBEDMN CCn1ncc(C#N)c1NS(=O)(=O)CCCS(=O)(=O)N[C@@H]1CCOC1 ZINC000349555235 530341738 /nfs/dbraw/zinc/34/17/38/530341738.db2.gz UDHKGTKNZCGRQT-GFCCVEGCSA-N 0 1 391.475 -0.385 20 30 GBEDMN CCn1ncc(C#N)c1NS(=O)(=O)CCCS(=O)(=O)N[C@H]1CCOC1 ZINC000349579789 530339640 /nfs/dbraw/zinc/33/96/40/530339640.db2.gz UDHKGTKNZCGRQT-LBPRGKRZSA-N 0 1 391.475 -0.385 20 30 GBEDMN COc1cncnc1NS(=O)(=O)CCCCS(=O)(=O)N1CC(C#N)C1 ZINC000349588492 530340028 /nfs/dbraw/zinc/34/00/28/530340028.db2.gz AVBZSTAEOUEFJL-UHFFFAOYSA-N 0 1 389.459 -0.208 20 30 GBEDMN CSc1n[nH]c(NS(=O)(=O)CCCCS(=O)(=O)N2CC(C#N)C2)n1 ZINC000349598931 530341942 /nfs/dbraw/zinc/34/19/42/530341942.db2.gz IKWMAJYVXLSOSK-UHFFFAOYSA-N 0 1 394.504 -0.166 20 30 GBEDMN CCn1ncc(C#N)c1NS(=O)(=O)CCCCS(=O)(=O)N1CCOC1 ZINC000349600606 530342042 /nfs/dbraw/zinc/34/20/42/530342042.db2.gz MQNXUDVIBKTCKE-UHFFFAOYSA-N 0 1 391.475 -0.084 20 30 GBEDMN C[C@H](C#N)N(C)S(=O)(=O)CCCCS(=O)(=O)N1C[C@@H]2CCN(C)[C@@H]2C1 ZINC000349604044 530096670 /nfs/dbraw/zinc/09/66/70/530096670.db2.gz DEKZLHHMEYVYDS-QLFBSQMISA-N 0 1 392.547 -0.094 20 30 GBEDMN C[C@@H](C#N)N(C)S(=O)(=O)CCCCS(=O)(=O)N1C[C@@H]2CCN(C)[C@@H]2C1 ZINC000349604045 530096680 /nfs/dbraw/zinc/09/66/80/530096680.db2.gz DEKZLHHMEYVYDS-SOUVJXGZSA-N 0 1 392.547 -0.094 20 30 GBEDMN CN1CC[C@@H]2CN(S(=O)(=O)CCCCS(=O)(=O)NC3(C#N)CC3)C[C@@H]21 ZINC000349605162 530096588 /nfs/dbraw/zinc/09/65/88/530096588.db2.gz GCLYMTOQBLERCW-KGLIPLIRSA-N 0 1 390.531 -0.292 20 30 GBEDMN CN(CC#N)S(=O)(=O)CCCCS(=O)(=O)N1C[C@@H]2CCN(C)[C@@H]2C1 ZINC000349610270 530097379 /nfs/dbraw/zinc/09/73/79/530097379.db2.gz QWCXCBOWBSCUGB-UONOGXRCSA-N 0 1 378.520 -0.483 20 30 GBEDMN C[C@@H](C#N)NS(=O)(=O)CCCCS(=O)(=O)N1C[C@@H]2CCN(C)[C@@H]2C1 ZINC000349611174 530097710 /nfs/dbraw/zinc/09/77/10/530097710.db2.gz SHEUQVPKFAMBSN-MELADBBJSA-N 0 1 378.520 -0.436 20 30 GBEDMN N#C[C@H](c1cccs1)N1CCN(C(=O)CN2CC[C@](O)(C(N)=O)C2)CC1 ZINC000375700240 1072350593 /nfs/dbraw/zinc/35/05/93/1072350593.db2.gz DOXYKAGIWRVTIJ-CXAGYDPISA-N 0 1 377.470 -0.621 20 30 GBEDMN N#C[C@H](c1cccs1)N1CCN(C(=O)CN2CC[C@@](O)(C(N)=O)C2)CC1 ZINC000375700244 1072350150 /nfs/dbraw/zinc/35/01/50/1072350150.db2.gz DOXYKAGIWRVTIJ-DYVFJYSZSA-N 0 1 377.470 -0.621 20 30 GBEDMN N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2CC[C@@](O)(C(N)=O)C2)CC1 ZINC000375700246 1072350536 /nfs/dbraw/zinc/35/05/36/1072350536.db2.gz DOXYKAGIWRVTIJ-GUYCJALGSA-N 0 1 377.470 -0.621 20 30 GBEDMN N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2CC[C@](O)(C(N)=O)C2)CC1 ZINC000375700248 1072350620 /nfs/dbraw/zinc/35/06/20/1072350620.db2.gz DOXYKAGIWRVTIJ-SUMWQHHRSA-N 0 1 377.470 -0.621 20 30 GBEDMN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCO[C@@H](c3nn[nH]n3)C2)cc1 ZINC000377597556 1073201302 /nfs/dbraw/zinc/20/13/02/1073201302.db2.gz BVZSXFYOLIOFLB-CYBMUJFWSA-N 0 1 376.398 -0.675 20 30 GBEDMN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCO[C@H](c3nn[nH]n3)C2)cc1 ZINC000377597558 1073201254 /nfs/dbraw/zinc/20/12/54/1073201254.db2.gz BVZSXFYOLIOFLB-ZDUSSCGKSA-N 0 1 376.398 -0.675 20 30 GBEDMN COCCN(CCC#N)S(=O)(=O)NC[C@@H](C(C)C)N1CCN(C)CC1 ZINC000410134434 530099227 /nfs/dbraw/zinc/09/92/27/530099227.db2.gz MQHXPHGLNPTIAO-INIZCTEOSA-N 0 1 375.539 -0.045 20 30 GBEDMN COCCN(CCC#N)S(=O)(=O)NC[C@H](C(C)C)N1CCN(C)CC1 ZINC000410134435 530099243 /nfs/dbraw/zinc/09/92/43/530099243.db2.gz MQHXPHGLNPTIAO-MRXNPFEDSA-N 0 1 375.539 -0.045 20 30 GBEDMN COCCN(CCC#N)S(=O)(=O)N1CCN(C(=O)c2cc(C)[nH]n2)C[C@H]1C ZINC000416518630 1073276704 /nfs/dbraw/zinc/27/67/04/1073276704.db2.gz KYHOKQRMTKCYIY-CQSZACIVSA-N 0 1 398.489 -0.029 20 30 GBEDMN C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCC[C@@H](C(=O)N2CCNCC2)C1 ZINC000418834047 1073725602 /nfs/dbraw/zinc/72/56/02/1073725602.db2.gz RBFCLYIVUOHSIF-BBWFWOEESA-N 0 1 392.500 -0.246 20 30 GBEDMN C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCC[C@H](C(=O)N2CCNCC2)C1 ZINC000418834056 1073725304 /nfs/dbraw/zinc/72/53/04/1073725304.db2.gz RBFCLYIVUOHSIF-IKGGRYGDSA-N 0 1 392.500 -0.246 20 30 GBEDMN C=C(C)[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCC[C@H](C(=O)N2CCNCC2)C1 ZINC000418834060 1073725134 /nfs/dbraw/zinc/72/51/34/1073725134.db2.gz RBFCLYIVUOHSIF-ULQDDVLXSA-N 0 1 392.500 -0.246 20 30 GBEDMN C=C(C)[C@@H]1OCC[C@@H]1CNC(=O)C(=O)N1CCC[C@@H](C(=O)N2CCNCC2)C1 ZINC000418834062 1073725523 /nfs/dbraw/zinc/72/55/23/1073725523.db2.gz RBFCLYIVUOHSIF-ZACQAIPSSA-N 0 1 392.500 -0.246 20 30 GBEDMN CC1(C)CN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CCN1 ZINC000418958258 1073742613 /nfs/dbraw/zinc/74/26/13/1073742613.db2.gz GBROLWLCPOGGQK-INIZCTEOSA-N 0 1 383.452 -0.014 20 30 GBEDMN CC1(C)CN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)CCN1 ZINC000418958259 1073742380 /nfs/dbraw/zinc/74/23/80/1073742380.db2.gz GBROLWLCPOGGQK-MRXNPFEDSA-N 0 1 383.452 -0.014 20 30 GBEDMN C[C@@H]1CN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C[C@@H](C)N1 ZINC000418958529 1073742597 /nfs/dbraw/zinc/74/25/97/1073742597.db2.gz GKABOSAZHSYJJF-CKEIUWERSA-N 0 1 383.452 -0.016 20 30 GBEDMN C[C@@H]1CN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C[C@@H](C)N1 ZINC000418958530 1073742572 /nfs/dbraw/zinc/74/25/72/1073742572.db2.gz GKABOSAZHSYJJF-CPUCHLNUSA-N 0 1 383.452 -0.016 20 30 GBEDMN C[C@@H]1CN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C[C@H](C)N1 ZINC000418958531 1073741845 /nfs/dbraw/zinc/74/18/45/1073741845.db2.gz GKABOSAZHSYJJF-JKIFEVAISA-N 0 1 383.452 -0.016 20 30 GBEDMN C[C@@H]1CN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)C[C@H](C)N1 ZINC000418958532 1073742054 /nfs/dbraw/zinc/74/20/54/1073742054.db2.gz GKABOSAZHSYJJF-VBQJREDUSA-N 0 1 383.452 -0.016 20 30 GBEDMN C[C@@H]1CN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@H](C)CN1 ZINC000418967827 1073743495 /nfs/dbraw/zinc/74/34/95/1073743495.db2.gz SPCPNIFYJSLFKX-CKEIUWERSA-N 0 1 383.452 -0.016 20 30 GBEDMN C[C@@H]1CN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@H](C)CN1 ZINC000418967828 1073743264 /nfs/dbraw/zinc/74/32/64/1073743264.db2.gz SPCPNIFYJSLFKX-CPUCHLNUSA-N 0 1 383.452 -0.016 20 30 GBEDMN C[C@@H]1CN(C(=O)C(=O)N[C@@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@@H](C)CN1 ZINC000418967829 1073743534 /nfs/dbraw/zinc/74/35/34/1073743534.db2.gz SPCPNIFYJSLFKX-JKIFEVAISA-N 0 1 383.452 -0.016 20 30 GBEDMN C[C@@H]1CN(C(=O)C(=O)N[C@H]2CCN(Cc3ccc(C#N)cc3)C2=O)[C@@H](C)CN1 ZINC000418967830 1073743609 /nfs/dbraw/zinc/74/36/09/1073743609.db2.gz SPCPNIFYJSLFKX-KEYYUXOJSA-N 0 1 383.452 -0.016 20 30 GBEDMN N#Cc1cccc(CNC(=O)C(=O)N2CCC[C@H](C(=O)N3CCNCC3)C2)c1 ZINC000419083083 1073775778 /nfs/dbraw/zinc/77/57/78/1073775778.db2.gz VXUVNGFJUUQINA-KRWDZBQOSA-N 0 1 383.452 -0.155 20 30 GBEDMN N#Cc1cccc(CNC(=O)C(=O)N2CCC[C@@H](C(=O)N3CCNCC3)C2)c1 ZINC000419083084 1073775924 /nfs/dbraw/zinc/77/59/24/1073775924.db2.gz VXUVNGFJUUQINA-QGZVFWFLSA-N 0 1 383.452 -0.155 20 30 GBEDMN O=C(NCC#Cc1ccccc1)C(=O)N1CCC[C@@H](C(=O)N2CCNCC2)C1 ZINC000419113217 1073785603 /nfs/dbraw/zinc/78/56/03/1073785603.db2.gz KZCIDUDMIODBOF-GOSISDBHSA-N 0 1 382.464 -0.175 20 30 GBEDMN O=C(NCC#Cc1ccccc1)C(=O)N1CCC[C@H](C(=O)N2CCNCC2)C1 ZINC000419113218 1073785456 /nfs/dbraw/zinc/78/54/56/1073785456.db2.gz KZCIDUDMIODBOF-SFHVURJKSA-N 0 1 382.464 -0.175 20 30 GBEDMN N#Cc1ccc(CNC(=O)C(=O)N2CCC[C@H](C(=O)N3CCNCC3)C2)cc1 ZINC000419278757 1073893736 /nfs/dbraw/zinc/89/37/36/1073893736.db2.gz HNIUBPGZVRALDY-KRWDZBQOSA-N 0 1 383.452 -0.155 20 30 GBEDMN N#Cc1ccc(CNC(=O)C(=O)N2CCC[C@@H](C(=O)N3CCNCC3)C2)cc1 ZINC000419278759 1073893411 /nfs/dbraw/zinc/89/34/11/1073893411.db2.gz HNIUBPGZVRALDY-QGZVFWFLSA-N 0 1 383.452 -0.155 20 30 GBEDMN N#Cc1cccc(CCNC(=O)C(=O)N2CCC[C@@H](C(=O)N3CCNCC3)C2)c1 ZINC000419707253 1072191380 /nfs/dbraw/zinc/19/13/80/1072191380.db2.gz LVXNPCVUXOFUFQ-GOSISDBHSA-N 0 1 397.479 -0.113 20 30 GBEDMN N#Cc1cccc(CCNC(=O)C(=O)N2CCC[C@H](C(=O)N3CCNCC3)C2)c1 ZINC000419707455 1072191436 /nfs/dbraw/zinc/19/14/36/1072191436.db2.gz LVXNPCVUXOFUFQ-SFHVURJKSA-N 0 1 397.479 -0.113 20 30 GBEDMN C=CCNC(=O)CN1CCN(C(=O)C(=O)NCc2ccc3cncn3c2)CC1 ZINC000422470260 1072453031 /nfs/dbraw/zinc/45/30/31/1072453031.db2.gz GBFUYWLQAUNILA-UHFFFAOYSA-N 0 1 384.440 -0.603 20 30 GBEDMN N#Cc1nc(-c2ccco2)oc1N1CCN(C(=O)C(=O)N2CCNCC2)CC1 ZINC000423130340 1072499085 /nfs/dbraw/zinc/49/90/85/1072499085.db2.gz RWGHTFJXBAYOAM-UHFFFAOYSA-N 0 1 384.396 -0.113 20 30 GBEDMN Cc1nn(C)c(N2CCN(C(=O)C(=O)N3C[C@H]4CCC[C@@H](C3)N4)CC2)c1C#N ZINC000423452787 1072524175 /nfs/dbraw/zinc/52/41/75/1072524175.db2.gz WXOWZVPERRAPOG-GASCZTMLSA-N 0 1 385.472 -0.398 20 30 GBEDMN C[C@@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000423552517 1072536195 /nfs/dbraw/zinc/53/61/95/1072536195.db2.gz VFYJXUUQXFMQNT-KFWWJZLASA-N 0 1 383.456 -0.262 20 30 GBEDMN C[C@H]1CN(c2nccnc2C#N)CCN1C(=O)C(=O)N1C[C@H]2CCC[C@@H](C1)N2 ZINC000423552518 1072536213 /nfs/dbraw/zinc/53/62/13/1072536213.db2.gz VFYJXUUQXFMQNT-SOUVJXGZSA-N 0 1 383.456 -0.262 20 30 GBEDMN CCC[C@H]1CNCCN1C(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1 ZINC000423721113 1072568679 /nfs/dbraw/zinc/56/86/79/1072568679.db2.gz ONSQXOCFEOIMMV-HNNXBMFYSA-N 0 1 387.488 -0.151 20 30 GBEDMN CCC[C@@H]1CNCCN1C(=O)C(=O)N1CCN(c2c(C#N)c(C)nn2C)CC1 ZINC000423721116 1072568712 /nfs/dbraw/zinc/56/87/12/1072568712.db2.gz ONSQXOCFEOIMMV-OAHLLOKOSA-N 0 1 387.488 -0.151 20 30 GBEDMN C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCC[C@H](C(=O)N2CCNCC2)C1 ZINC000424536212 1072602474 /nfs/dbraw/zinc/60/24/74/1072602474.db2.gz BDEMQCJABBCYGO-JYJNAYRXSA-N 0 1 378.473 -0.636 20 30 GBEDMN C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)N1CCC[C@@H](C(=O)N2CCNCC2)C1 ZINC000424536214 1072602154 /nfs/dbraw/zinc/60/21/54/1072602154.db2.gz BDEMQCJABBCYGO-XHSDSOJGSA-N 0 1 378.473 -0.636 20 30 GBEDMN C[NH+]1CCN(C(=O)Cn2cc([N-]S(=O)(=O)c3cccnc3C#N)cn2)CC1 ZINC000428426254 1073589430 /nfs/dbraw/zinc/58/94/30/1073589430.db2.gz XLWHGAHZGRXRIO-UHFFFAOYSA-N 0 1 389.441 -0.275 20 30 GBEDMN Cn1c(NCCN2c3ccccc3NS2(=O)=O)c(C#N)c(=O)n(C)c1=O ZINC000430509015 1072491019 /nfs/dbraw/zinc/49/10/19/1072491019.db2.gz HXXJFUUTBHQRGV-UHFFFAOYSA-N 0 1 376.398 -0.456 20 30 GBEDMN C=CCNS(=O)(=O)c1cccc(C(=O)N2C[C@@H](O)[C@H]([N@@H+](C)CC(=O)[O-])C2)c1 ZINC000435695720 1072710531 /nfs/dbraw/zinc/71/05/31/1072710531.db2.gz GGEUPHNXLLDURW-HUUCEWRRSA-N 0 1 397.453 -0.647 20 30 GBEDMN C=CCNS(=O)(=O)c1cccc(C(=O)N2C[C@@H](O)[C@@H]([N@@H+](C)CC(=O)[O-])C2)c1 ZINC000435695722 1072710659 /nfs/dbraw/zinc/71/06/59/1072710659.db2.gz GGEUPHNXLLDURW-LSDHHAIUSA-N 0 1 397.453 -0.647 20 30 GBEDMN C=CCN1C(=O)c2ccc(C(=O)N3C[C@@H](O)[C@H]([N@@H+](C)CC(=O)[O-])C3)cc2C1=O ZINC000435696605 1072711461 /nfs/dbraw/zinc/71/14/61/1072711461.db2.gz KKPPWNFLCKFQAW-HUUCEWRRSA-N 0 1 387.392 -0.330 20 30 GBEDMN C=CCN1C(=O)c2ccc(C(=O)N3C[C@@H](O)[C@@H]([N@@H+](C)CC(=O)[O-])C3)cc2C1=O ZINC000435696608 1072711448 /nfs/dbraw/zinc/71/14/48/1072711448.db2.gz KKPPWNFLCKFQAW-LSDHHAIUSA-N 0 1 387.392 -0.330 20 30 GBEDMN C=CCNS(=O)(=O)c1ccc(C(=O)N2C[C@@H](O)[C@H]([N@@H+](C)CC(=O)[O-])C2)cc1 ZINC000435698514 1072711003 /nfs/dbraw/zinc/71/10/03/1072711003.db2.gz RNLMBUJOCWAIQF-HUUCEWRRSA-N 0 1 397.453 -0.647 20 30 GBEDMN C=CCNS(=O)(=O)c1ccc(C(=O)N2C[C@@H](O)[C@@H]([N@@H+](C)CC(=O)[O-])C2)cc1 ZINC000435698516 1072711072 /nfs/dbraw/zinc/71/10/72/1072711072.db2.gz RNLMBUJOCWAIQF-LSDHHAIUSA-N 0 1 397.453 -0.647 20 30 GBEDMN C=CCN1CC[C@@H](N(C)C(=O)C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)C1=O ZINC000440286451 1073000053 /nfs/dbraw/zinc/00/00/53/1073000053.db2.gz XXVRPCKIBWAUQM-CYBMUJFWSA-N 0 1 384.396 -0.154 20 30 GBEDMN C=CCN1CC[C@H](N(C)C(=O)C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)C1=O ZINC000440286452 1072999874 /nfs/dbraw/zinc/99/98/74/1072999874.db2.gz XXVRPCKIBWAUQM-ZDUSSCGKSA-N 0 1 384.396 -0.154 20 30 GBEDMN C=CCNC(=O)c1cccc(S(=O)(=O)N(C)CC(=O)N2CCNCC2)c1 ZINC000440352031 1073006093 /nfs/dbraw/zinc/00/60/93/1073006093.db2.gz TZOXGQXHBAIIOB-UHFFFAOYSA-N 0 1 380.470 -0.345 20 30 GBEDMN Cc1nc(CN2CCN(C(=O)C(=O)Nc3nn(C(C)C)cc3C#N)CC2)n[nH]1 ZINC000440757118 1073094115 /nfs/dbraw/zinc/09/41/15/1073094115.db2.gz HGYORXNEWNYONQ-UHFFFAOYSA-N 0 1 385.432 0.045 20 30 GBEDMN Cc1cc(NC(=O)C(=O)N2CCN(Cc3n[nH]c(C)n3)CC2)nn1CCC#N ZINC000440760559 1073096536 /nfs/dbraw/zinc/09/65/36/1073096536.db2.gz MRPGQSKWXBPLCO-UHFFFAOYSA-N 0 1 385.432 -0.185 20 30 GBEDMN Cc1nc(CN2CCN(C(=O)C(=O)Nc3nn(C(C)(C)C)cc3C#N)CC2)n[nH]1 ZINC000440766186 1073096446 /nfs/dbraw/zinc/09/64/46/1073096446.db2.gz XTONPHDTJQPSNY-UHFFFAOYSA-N 0 1 399.459 0.219 20 30 GBEDMN Cc1nc(C#N)c(N2CCN(C(=O)CN(C)CC3(O)CCOCC3)CC2)o1 ZINC000444750399 1073549370 /nfs/dbraw/zinc/54/93/70/1073549370.db2.gz CPCGHKLFRISZBB-UHFFFAOYSA-N 0 1 377.445 -0.023 20 30 GBEDMN Cc1nc(C#N)c(N2CCN(C(=O)C[N@H+](C)CC3(O)CCOCC3)CC2)o1 ZINC000444750399 1073549359 /nfs/dbraw/zinc/54/93/59/1073549359.db2.gz CPCGHKLFRISZBB-UHFFFAOYSA-N 0 1 377.445 -0.023 20 30 GBEDMN N#CCC(=O)N1CCN(C(=O)CNS(=O)(=O)c2c(F)cccc2F)CC1 ZINC000450126988 1073731407 /nfs/dbraw/zinc/73/14/07/1073731407.db2.gz KMMGXLKZIDRRPG-UHFFFAOYSA-N 0 1 386.380 -0.172 20 30 GBEDMN C=C[C@@H]1OCC[C@H]1Nc1nc(NCCOC)nc(N[C@@H]2CCO[C@H]2C=C)n1 ZINC000450753761 1073756646 /nfs/dbraw/zinc/75/66/46/1073756646.db2.gz GBJCBAAXDZFHMF-KBXIAJHMSA-N 0 1 376.461 -0.294 20 30 GBEDMN CC[C@H](C#N)S(=O)(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000462065711 530408349 /nfs/dbraw/zinc/40/83/49/530408349.db2.gz DUNLFPGDFJCVJS-GFCCVEGCSA-N 0 1 386.455 -0.149 20 30 GBEDMN CC[C@@H](C#N)S(=O)(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000462065712 530408309 /nfs/dbraw/zinc/40/83/09/530408309.db2.gz DUNLFPGDFJCVJS-LBPRGKRZSA-N 0 1 386.455 -0.149 20 30 GBEDMN CN(C)CC(=O)N1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2C#N)CC1 ZINC000471332540 1072296127 /nfs/dbraw/zinc/29/61/27/1072296127.db2.gz YSMVAIFEQIYKCP-UHFFFAOYSA-N 0 1 381.414 -0.139 20 30 GBEDMN C=CCN1C(=O)C(=O)N(CC(=O)NCc2n[nH]c(COc3ccccc3)n2)C1=O ZINC000474601255 1073332805 /nfs/dbraw/zinc/33/28/05/1073332805.db2.gz XIPIMFAAAIMFAP-UHFFFAOYSA-N 0 1 398.379 -0.023 20 30 GBEDMN C=CCOC[C@@H](NS(=O)(=O)CC1CCN(S(C)(=O)=O)CC1)C(=O)OC ZINC000481591495 530428957 /nfs/dbraw/zinc/42/89/57/530428957.db2.gz LOIBMLQFDYPKDF-CYBMUJFWSA-N 0 1 398.503 -0.678 20 30 GBEDMN C=CCOC[C@H](NS(=O)(=O)CC1CCN(S(C)(=O)=O)CC1)C(=O)OC ZINC000481591496 530428729 /nfs/dbraw/zinc/42/87/29/530428729.db2.gz LOIBMLQFDYPKDF-ZDUSSCGKSA-N 0 1 398.503 -0.678 20 30 GBEDMN COC(=O)CN(CCN1CCN(C)CC1)S(=O)(=O)N(C)C[C@@H](C)C#N ZINC000499748736 530444336 /nfs/dbraw/zinc/44/43/36/530444336.db2.gz LMZXUESPCQAMPQ-AWEZNQCLSA-N 0 1 375.495 -0.955 20 30 GBEDMN COC(=O)CN(CCN1CCN(C)CC1)S(=O)(=O)N(C)C[C@H](C)C#N ZINC000499748737 530444188 /nfs/dbraw/zinc/44/41/88/530444188.db2.gz LMZXUESPCQAMPQ-CQSZACIVSA-N 0 1 375.495 -0.955 20 30 GBEDMN CCN(CCC#N)S(=O)(=O)N(CCN1CCN(C)CC1)CC(=O)OC ZINC000499752509 530444258 /nfs/dbraw/zinc/44/42/58/530444258.db2.gz ZRTXTSRANCJZIA-UHFFFAOYSA-N 0 1 375.495 -0.811 20 30 GBEDMN COC(=O)CN(CCN1CCN(C)CC1)S(=O)(=O)N(C)[C@@H](C)CC#N ZINC000509269178 530454134 /nfs/dbraw/zinc/45/41/34/530454134.db2.gz JNAMWMNGKOJTMX-AWEZNQCLSA-N 0 1 375.495 -0.812 20 30 GBEDMN COC(=O)CN(CCN1CCN(C)CC1)S(=O)(=O)N(C)[C@H](C)CC#N ZINC000509269179 530454200 /nfs/dbraw/zinc/45/42/00/530454200.db2.gz JNAMWMNGKOJTMX-CQSZACIVSA-N 0 1 375.495 -0.812 20 30 GBEDMN CCS(=O)(=O)Nc1cc(OC)ccc1S(=O)(=O)NCC(=O)NCC#N ZINC000511024557 530457099 /nfs/dbraw/zinc/45/70/99/530457099.db2.gz BTTDLTBMDUGDAX-UHFFFAOYSA-N 0 1 390.443 -0.625 20 30 GBEDMN Cn1c(NCCCCN2CCN(c3ncccn3)CC2)c(C#N)c(=O)n(C)c1=O ZINC000511411744 1072896269 /nfs/dbraw/zinc/89/62/69/1072896269.db2.gz CAPVJZGXXJSYRG-UHFFFAOYSA-N 0 1 398.471 -0.240 20 30 GBEDMN CN1CCN(CCNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)CC1 ZINC000512712271 1073871516 /nfs/dbraw/zinc/87/15/16/1073871516.db2.gz PJDZAJFLJADQBS-UHFFFAOYSA-N 0 1 379.486 -0.144 20 30 GBEDMN N#Cc1ncn(CCNCc2ccccc2S(=O)(=O)N2CCOCC2)n1 ZINC000512857298 1073896788 /nfs/dbraw/zinc/89/67/88/1073896788.db2.gz QQVIXSDHBRRNOJ-UHFFFAOYSA-N 0 1 376.442 -0.040 20 30 GBEDMN C[C@@H](CN(C)C)NS(=O)(=O)c1ccc(S(=O)(=O)N(CC#N)CC#N)cc1 ZINC000514679949 1072668107 /nfs/dbraw/zinc/66/81/07/1072668107.db2.gz SNVSGDHQZKKUKW-ZDUSSCGKSA-N 0 1 399.498 -0.047 20 30 GBEDMN COCCN(Cc1ccc(C#N)cc1)C(=O)C(=O)NCC(=O)N1CCNCC1 ZINC000515465186 1072725943 /nfs/dbraw/zinc/72/59/43/1072725943.db2.gz DGPSLKLXARFDOC-UHFFFAOYSA-N 0 1 387.440 -0.919 20 30 GBEDMN N#Cc1ccc(N2CCC[C@H](NC(=O)NCC(=O)N3CCNCC3)C2=O)cc1 ZINC000516025856 1072751247 /nfs/dbraw/zinc/75/12/47/1072751247.db2.gz RBINHBZPZWUVGS-INIZCTEOSA-N 0 1 384.440 -0.215 20 30 GBEDMN N#Cc1ccc(N2CCC[C@@H](NC(=O)NCC(=O)N3CCNCC3)C2=O)cc1 ZINC000516025859 1072751217 /nfs/dbraw/zinc/75/12/17/1072751217.db2.gz RBINHBZPZWUVGS-MRXNPFEDSA-N 0 1 384.440 -0.215 20 30 GBEDMN CN1CCN(C)[C@@H](CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1 ZINC000517641270 1072875857 /nfs/dbraw/zinc/87/58/57/1072875857.db2.gz KZNXPYPWUVMTSK-HNNXBMFYSA-N 0 1 379.486 -0.146 20 30 GBEDMN CN1CCN(C)[C@H](CNC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C1 ZINC000517641275 1072876869 /nfs/dbraw/zinc/87/68/69/1072876869.db2.gz KZNXPYPWUVMTSK-OAHLLOKOSA-N 0 1 379.486 -0.146 20 30 GBEDMN C=CCN1C(=O)C(=O)N(CC(=O)Nc2ccc(N3CCN(C)CC3)nc2)C1=O ZINC000519104799 1072982021 /nfs/dbraw/zinc/98/20/21/1072982021.db2.gz UAMQZHRDMZWPSZ-UHFFFAOYSA-N 0 1 386.412 -0.251 20 30 GBEDMN CN(CCCc1[nH]nc(N)c1C#N)CC(=O)N1CCN(c2cnccn2)CC1 ZINC000519797469 1073088058 /nfs/dbraw/zinc/08/80/58/1073088058.db2.gz BOCCAHINVJXWJN-UHFFFAOYSA-N 0 1 383.460 -0.133 20 30 GBEDMN CC(C)(C#N)NS(=O)(=O)c1ccc(S(=O)(=O)NCCc2nc[nH]n2)cc1 ZINC000522013264 1073289194 /nfs/dbraw/zinc/28/91/94/1073289194.db2.gz FFDMCYIIMIKAJX-UHFFFAOYSA-N 0 1 398.470 -0.094 20 30 GBEDMN C[C@@H](CNC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)N1CCN(C)CC1 ZINC000523697082 1073561819 /nfs/dbraw/zinc/56/18/19/1073561819.db2.gz ZSOQOIVMYIQWKW-HNNXBMFYSA-N 0 1 393.513 -0.069 20 30 GBEDMN C[C@H](CNC(=O)CN(C)S(=O)(=O)c1ccc(C#N)cc1)N1CCN(C)CC1 ZINC000523697083 1073562260 /nfs/dbraw/zinc/56/22/60/1073562260.db2.gz ZSOQOIVMYIQWKW-OAHLLOKOSA-N 0 1 393.513 -0.069 20 30 GBEDMN C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(C(N)=O)ccc2CN(C)C)C1=O ZINC000524835504 1073602629 /nfs/dbraw/zinc/60/26/29/1073602629.db2.gz KPLLXJLRDDILMC-UHFFFAOYSA-N 0 1 387.396 -0.238 20 30 GBEDMN Cc1cc(NC(=O)C(=O)N2CCN(Cc3n[nH]c(C)n3)CC2)n(CCC#N)n1 ZINC000525899054 1073648237 /nfs/dbraw/zinc/64/82/37/1073648237.db2.gz SOZNTXOOAVVROA-UHFFFAOYSA-N 0 1 385.432 -0.185 20 30 GBEDMN CN1CCC(C#N)(NC(=O)[C@@](C)(O)CN2C(=O)NC3(CCCC3)C2=O)CC1 ZINC000527245406 1073678749 /nfs/dbraw/zinc/67/87/49/1073678749.db2.gz XQOUGVOTPJCWBT-INIZCTEOSA-N 0 1 377.445 -0.294 20 30 GBEDMN CN1CCC(C#N)(NC(=O)[C@](C)(O)CN2C(=O)NC3(CCCC3)C2=O)CC1 ZINC000527245407 1073678662 /nfs/dbraw/zinc/67/86/62/1073678662.db2.gz XQOUGVOTPJCWBT-MRXNPFEDSA-N 0 1 377.445 -0.294 20 30 GBEDMN C[C@@H]1C[N@H+](CCCNC(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)C[C@H](C)O1 ZINC000527653534 1073692650 /nfs/dbraw/zinc/69/26/50/1073692650.db2.gz LZVVTYYZRBZCMB-BETUJISGSA-N 0 1 390.444 -0.114 20 30 GBEDMN CC(C)[C@H](CNC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1)[NH+]1CCOCC1 ZINC000527655170 1073693247 /nfs/dbraw/zinc/69/32/47/1073693247.db2.gz YNQPTRPOFMXXOZ-HNNXBMFYSA-N 0 1 390.444 -0.256 20 30 GBEDMN CC(C)[C@@H](CNC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1)[NH+]1CCOCC1 ZINC000527655171 1073693591 /nfs/dbraw/zinc/69/35/91/1073693591.db2.gz YNQPTRPOFMXXOZ-OAHLLOKOSA-N 0 1 390.444 -0.256 20 30 GBEDMN COCC[N@H+]1CCC[C@@H]1CNC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1 ZINC000527766903 1073698501 /nfs/dbraw/zinc/69/85/01/1073698501.db2.gz HIPIOWIAHHTWCU-CYBMUJFWSA-N 0 1 376.417 -0.502 20 30 GBEDMN COCC[N@H+]1CCC[C@H]1CNC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1 ZINC000527766905 1073698402 /nfs/dbraw/zinc/69/84/02/1073698402.db2.gz HIPIOWIAHHTWCU-ZDUSSCGKSA-N 0 1 376.417 -0.502 20 30 GBEDMN C[C@H](CNC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1)C[NH+]1CCOCC1 ZINC000527799656 1073699101 /nfs/dbraw/zinc/69/91/01/1073699101.db2.gz LZLPVXRCAXJMBD-GFCCVEGCSA-N 0 1 376.417 -0.645 20 30 GBEDMN C[C@@H](CNC(=O)N1CC(n2cc(C#N)c(=O)[n-]c2=O)C1)C[NH+]1CCOCC1 ZINC000527799665 1073698997 /nfs/dbraw/zinc/69/89/97/1073698997.db2.gz LZLPVXRCAXJMBD-LBPRGKRZSA-N 0 1 376.417 -0.645 20 30 GBEDMN C[N@H+]1CCN(CCNC(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)CC1(C)C ZINC000527917568 1073701642 /nfs/dbraw/zinc/70/16/42/1073701642.db2.gz SHYAVHFYBPTTBK-UHFFFAOYSA-N 0 1 389.460 -0.587 20 30 GBEDMN COc1cc(C#N)ccc1S(=O)(=O)N1CCN(C(=O)N2CCNCC2)CC1 ZINC000528047704 1073703460 /nfs/dbraw/zinc/70/34/60/1073703460.db2.gz NHYYXMIVZGOQNL-UHFFFAOYSA-N 0 1 393.469 -0.102 20 30 GBEDMN Cc1ncc(S(=O)(=O)N2CCN(C(=O)N3CCNCC3)CC2)cc1C#N ZINC000528047792 1073703685 /nfs/dbraw/zinc/70/36/85/1073703685.db2.gz OAENAJDUPRXNFA-UHFFFAOYSA-N 0 1 378.458 -0.407 20 30 GBEDMN N#Cc1ccccc1OC[C@H](O)CN[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000528417694 1073713067 /nfs/dbraw/zinc/71/30/67/1073713067.db2.gz QUMKZRWFFUVUPK-BRWVUGGUSA-N 0 1 395.481 -0.615 20 30 GBEDMN N#Cc1ccccc1OC[C@H](O)CN[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000528417697 1073712900 /nfs/dbraw/zinc/71/29/00/1073712900.db2.gz QUMKZRWFFUVUPK-IKGGRYGDSA-N 0 1 395.481 -0.615 20 30 GBEDMN N#Cc1ccccc1OC[C@H](O)CN[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC000528417700 1073713043 /nfs/dbraw/zinc/71/30/43/1073713043.db2.gz QUMKZRWFFUVUPK-IXDOHACOSA-N 0 1 395.481 -0.615 20 30 GBEDMN N#Cc1ccccc1OC[C@H](O)CN[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC000528417704 1073712551 /nfs/dbraw/zinc/71/25/51/1073712551.db2.gz QUMKZRWFFUVUPK-ZACQAIPSSA-N 0 1 395.481 -0.615 20 30 GBEDMN N#C[C@H](c1cccs1)N1CCN(C(=O)CN2C[C@@H](CO)[C@H](CO)C2)CC1 ZINC000528606405 1073717336 /nfs/dbraw/zinc/71/73/36/1073717336.db2.gz WBLUIZFNUAYBFS-HRCADAONSA-N 0 1 378.498 -0.010 20 30 GBEDMN N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2C[C@@H](CO)[C@H](CO)C2)CC1 ZINC000528606415 1073717843 /nfs/dbraw/zinc/71/78/43/1073717843.db2.gz WBLUIZFNUAYBFS-JYJNAYRXSA-N 0 1 378.498 -0.010 20 30 GBEDMN Cc1nc(C#N)c(N2CCN(C(=O)CN3C[C@](C)(CO)[C@](C)(CO)C3)CC2)o1 ZINC000528753870 1073723023 /nfs/dbraw/zinc/72/30/23/1073723023.db2.gz XZIVMUDLJNXWNF-KDURUIRLSA-N 0 1 391.472 -0.184 20 30 GBEDMN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@H]3COCCN3)CC2)cc1 ZINC000529374930 1073736633 /nfs/dbraw/zinc/73/66/33/1073736633.db2.gz PIGHORNJOGMXAK-HNNXBMFYSA-N 0 1 393.469 -0.437 20 30 GBEDMN N#Cc1ccc(S(=O)(=O)N2CCN(C(=O)NC[C@@H]3COCCN3)CC2)cc1 ZINC000529374935 1073737205 /nfs/dbraw/zinc/73/72/05/1073737205.db2.gz PIGHORNJOGMXAK-OAHLLOKOSA-N 0 1 393.469 -0.437 20 30 GBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NC[C@H]2COCCN2)CC1 ZINC000529376362 1073735829 /nfs/dbraw/zinc/73/58/29/1073735829.db2.gz UQKCQXMUDYEOMR-HNNXBMFYSA-N 0 1 393.469 -0.437 20 30 GBEDMN N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)NC[C@@H]2COCCN2)CC1 ZINC000529376365 1073736016 /nfs/dbraw/zinc/73/60/16/1073736016.db2.gz UQKCQXMUDYEOMR-OAHLLOKOSA-N 0 1 393.469 -0.437 20 30 GBEDMN C[C@@H]1C[C@@H](O)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000530519029 1073774079 /nfs/dbraw/zinc/77/40/79/1073774079.db2.gz AWCFGIIYCRZUDZ-GDBMZVCRSA-N 0 1 392.481 -0.154 20 30 GBEDMN C[C@H]1C[C@@H](O)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000530519030 1073774430 /nfs/dbraw/zinc/77/44/30/1073774430.db2.gz AWCFGIIYCRZUDZ-GOEBONIOSA-N 0 1 392.481 -0.154 20 30 GBEDMN C[C@H]1C[C@H](O)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000530519031 1073774218 /nfs/dbraw/zinc/77/42/18/1073774218.db2.gz AWCFGIIYCRZUDZ-HOCLYGCPSA-N 0 1 392.481 -0.154 20 30 GBEDMN C[C@@H]1C[C@H](O)CN1CC(=O)N1CCN(S(=O)(=O)c2ccccc2C#N)CC1 ZINC000530519032 1073774025 /nfs/dbraw/zinc/77/40/25/1073774025.db2.gz AWCFGIIYCRZUDZ-ZBFHGGJFSA-N 0 1 392.481 -0.154 20 30 GBEDMN Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[C@H](OCCO)C3)CC2)o1 ZINC000547749903 1072236721 /nfs/dbraw/zinc/23/67/21/1072236721.db2.gz YAWKPWNNPUZWQG-HNNXBMFYSA-N 0 1 377.445 -0.023 20 30 GBEDMN Cc1nc(C#N)c(N2CCN(C(=O)CN3CCC[C@@H](OCCO)C3)CC2)o1 ZINC000547749904 1072236904 /nfs/dbraw/zinc/23/69/04/1072236904.db2.gz YAWKPWNNPUZWQG-OAHLLOKOSA-N 0 1 377.445 -0.023 20 30 GBEDMN CN(C)CCN(CC(=O)OC(C)(C)C)S(=O)(=O)N1CCO[C@H](C#N)C1 ZINC000554521532 530493129 /nfs/dbraw/zinc/49/31/29/530493129.db2.gz FIUBBOQLLFTQRW-CYBMUJFWSA-N 0 1 376.479 -0.339 20 30 GBEDMN CN(C)CCN(CC(=O)OC(C)(C)C)S(=O)(=O)N1CCO[C@@H](C#N)C1 ZINC000554521533 530493173 /nfs/dbraw/zinc/49/31/73/530493173.db2.gz FIUBBOQLLFTQRW-ZDUSSCGKSA-N 0 1 376.479 -0.339 20 30 GBEDMN CC(C)CN1CCO[C@@H](CNC(=O)CN(CC#N)S(=O)(=O)N(C)C)C1 ZINC000561270361 530108670 /nfs/dbraw/zinc/10/86/70/530108670.db2.gz JMCLZGAYCUSUHL-AWEZNQCLSA-N 0 1 375.495 -0.909 20 30 GBEDMN CC(C)CN1CCO[C@H](CNC(=O)CN(CC#N)S(=O)(=O)N(C)C)C1 ZINC000561270368 530108621 /nfs/dbraw/zinc/10/86/21/530108621.db2.gz JMCLZGAYCUSUHL-CQSZACIVSA-N 0 1 375.495 -0.909 20 30 GBEDMN CN1CC[C@@H]2CN(S(=O)(=O)c3cccc(S(=O)(=O)NCC#N)c3)C[C@@H]21 ZINC000563430129 530206868 /nfs/dbraw/zinc/20/68/68/530206868.db2.gz ZRTFGGYWFBHPJP-DOMZBBRYSA-N 0 1 384.483 -0.187 20 30 GBEDMN CN1CC[C@@H]2CN(S(=O)(=O)CCCCS(=O)(=O)NC(C)(C)C#N)C[C@@H]21 ZINC000564226555 530474492 /nfs/dbraw/zinc/47/44/92/530474492.db2.gz AWSWPUKGINFUSB-KGLIPLIRSA-N 0 1 392.547 -0.046 20 30 GBEDMN CN(C)CCNS(=O)(=O)c1ccc(S(=O)(=O)N(CC#N)CC#N)cc1 ZINC000565843721 530497881 /nfs/dbraw/zinc/49/78/81/530497881.db2.gz RJKXLIPMGTZRSO-UHFFFAOYSA-N 0 1 385.471 -0.436 20 30 GBEDMN CCN1CCCN(S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C#N)CC1 ZINC000566486043 530109611 /nfs/dbraw/zinc/10/96/11/530109611.db2.gz HVVBGZDRWGSUEQ-UHFFFAOYSA-N 0 1 380.536 -0.045 20 30 GBEDMN C[C@@H](C#N)NS(=O)(=O)c1ccc(S(=O)(=O)N(C)Cc2nnc[nH]2)cc1 ZINC000566746981 530499873 /nfs/dbraw/zinc/49/98/73/530499873.db2.gz CHKWPSWTQCPBQE-JTQLQIEISA-N 0 1 384.443 -0.184 20 30 GBEDMN N#CCN1CCN(S(=O)(=O)CCCCS(=O)(=O)Nc2cnc[nH]2)CC1 ZINC000568415192 530503111 /nfs/dbraw/zinc/50/31/11/530503111.db2.gz KPAROGLUUNWARU-UHFFFAOYSA-N 0 1 390.491 -0.597 20 30 GBEDMN Cc1nc([C@@H](C)NS(=O)(=O)c2ccc(S(=O)(=O)NCC#N)cc2)n[nH]1 ZINC000570060794 530120559 /nfs/dbraw/zinc/12/05/59/530120559.db2.gz RYZVKALIPVQEEP-SECBINFHSA-N 0 1 384.443 -0.046 20 30 GBEDMN Cc1nc([C@H](C)NS(=O)(=O)c2ccc(S(=O)(=O)NCC#N)cc2)n[nH]1 ZINC000570060795 530120387 /nfs/dbraw/zinc/12/03/87/530120387.db2.gz RYZVKALIPVQEEP-VIFPVBQESA-N 0 1 384.443 -0.046 20 30 GBEDMN C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H]2CCCCN2C2CC2)CC1 ZINC000570249098 1072854061 /nfs/dbraw/zinc/85/40/61/1072854061.db2.gz UISYQPRMLVULFB-KRWDZBQOSA-N 0 1 391.516 -0.434 20 30 GBEDMN CN1CC[C@@H]2CN(S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C#N)C[C@@H]21 ZINC000571893953 530351757 /nfs/dbraw/zinc/35/17/57/530351757.db2.gz BGMHVGGFPCYXFE-OLZOCXBDSA-N 0 1 378.520 -0.436 20 30 GBEDMN CC(C)(C#N)NS(=O)(=O)CCCS(=O)(=O)N1CCN2CCC[C@@H]2C1 ZINC000573138569 530506092 /nfs/dbraw/zinc/50/60/92/530506092.db2.gz NUIUVWMRCRUWLL-CYBMUJFWSA-N 0 1 378.520 -0.292 20 30 GBEDMN CC(C)(C#N)NS(=O)(=O)CCCS(=O)(=O)N1CCN2CCC[C@H]2C1 ZINC000573138571 530506031 /nfs/dbraw/zinc/50/60/31/530506031.db2.gz NUIUVWMRCRUWLL-ZDUSSCGKSA-N 0 1 378.520 -0.292 20 30 GBEDMN COC(=O)[C@H]1CN(C)CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000573447266 1073835707 /nfs/dbraw/zinc/83/57/07/1073835707.db2.gz AFBKMHOVSUNFJO-AWEZNQCLSA-N 0 1 394.453 -0.600 20 30 GBEDMN COC(=O)[C@@H]1CN(C)CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C1 ZINC000573447267 1073835659 /nfs/dbraw/zinc/83/56/59/1073835659.db2.gz AFBKMHOVSUNFJO-CQSZACIVSA-N 0 1 394.453 -0.600 20 30 GBEDMN C[C@H](C#N)N(C)S(=O)(=O)c1ccc(S(=O)(=O)NCCc2nc[nH]n2)cc1 ZINC000573862013 1073556000 /nfs/dbraw/zinc/55/60/00/1073556000.db2.gz BDQZNIKYGUSMLL-LLVKDONJSA-N 0 1 398.470 -0.142 20 30 GBEDMN C[C@@H](C#N)N(C)S(=O)(=O)c1ccc(S(=O)(=O)NCCc2nc[nH]n2)cc1 ZINC000573862014 1073555301 /nfs/dbraw/zinc/55/53/01/1073555301.db2.gz BDQZNIKYGUSMLL-NSHDSACASA-N 0 1 398.470 -0.142 20 30 GBEDMN CN1CC[C@@H]2CN(S(=O)(=O)c3ccc(S(=O)(=O)NCC#N)cc3)C[C@@H]21 ZINC000574339896 530508356 /nfs/dbraw/zinc/50/83/56/530508356.db2.gz XMRBFUHLKDUPMF-DOMZBBRYSA-N 0 1 384.483 -0.187 20 30 GBEDMN N#CCN1CCN(S(=O)(=O)CCCS(=O)(=O)Nc2cnc[nH]2)CC1 ZINC000575331026 530509455 /nfs/dbraw/zinc/50/94/55/530509455.db2.gz JCDJVSCRWRZAHL-UHFFFAOYSA-N 0 1 376.464 -0.988 20 30 GBEDMN N#Cc1ccc(S(=O)(=O)NCC(=O)Nc2nc(SCCO)n[nH]2)cc1 ZINC000576854168 530511409 /nfs/dbraw/zinc/51/14/09/530511409.db2.gz YADDGVMRBGFJTJ-UHFFFAOYSA-N 0 1 382.427 -0.322 20 30 GBEDMN N#Cc1cccc(S(=O)(=O)NCC(=O)NCCCN2CCC[C@H]2C(N)=O)c1 ZINC000579769973 1072138241 /nfs/dbraw/zinc/13/82/41/1072138241.db2.gz QBOZBMUDSMMEHW-HNNXBMFYSA-N 0 1 393.469 -0.707 20 30 GBEDMN N#Cc1cccc(S(=O)(=O)NCC(=O)NCCCN2CCC[C@@H]2C(N)=O)c1 ZINC000579769975 1072138308 /nfs/dbraw/zinc/13/83/08/1072138308.db2.gz QBOZBMUDSMMEHW-OAHLLOKOSA-N 0 1 393.469 -0.707 20 30 GBEDMN C[C@H](NS(=O)(=O)c1ccc(S(=O)(=O)N(C)CC#N)cc1)c1nnc[nH]1 ZINC000580329163 530143034 /nfs/dbraw/zinc/14/30/34/530143034.db2.gz NOKSQTCSXUUUJF-JTQLQIEISA-N 0 1 384.443 -0.012 20 30 GBEDMN C[C@@H](NS(=O)(=O)c1ccc(S(=O)(=O)N(C)CC#N)cc1)c1nnc[nH]1 ZINC000580329164 530143141 /nfs/dbraw/zinc/14/31/41/530143141.db2.gz NOKSQTCSXUUUJF-SNVBAGLBSA-N 0 1 384.443 -0.012 20 30 GBEDMN N#Cc1cccc(S(=O)(=O)NCC(=O)Nc2nc(SCCO)n[nH]2)c1 ZINC000581757013 530124183 /nfs/dbraw/zinc/12/41/83/530124183.db2.gz NGEMVSYLWRWZNV-UHFFFAOYSA-N 0 1 382.427 -0.322 20 30 GBEDMN CCc1nc(CNS(=O)(=O)c2ccc(S(=O)(=O)NCC#N)cc2)n[nH]1 ZINC000582974656 530329523 /nfs/dbraw/zinc/32/95/23/530329523.db2.gz CBCQMAFCHAJMRP-UHFFFAOYSA-N 0 1 384.443 -0.353 20 30 GBEDMN N#Cc1cccc(OC2CCN(C(=O)C(=O)NCC(=O)N3CCNCC3)CC2)c1 ZINC000583015036 1072424000 /nfs/dbraw/zinc/42/40/00/1072424000.db2.gz ICVKWECFFJDHER-UHFFFAOYSA-N 0 1 399.451 -0.524 20 30 GBEDMN CN1CCN(C)[C@@H](CNC(=O)C(=O)N2CCN(c3ccccc3C#N)CC2)C1 ZINC000583075229 1072430683 /nfs/dbraw/zinc/43/06/83/1072430683.db2.gz FIOSVHHIZQKPGE-KRWDZBQOSA-N 0 1 384.484 -0.431 20 30 GBEDMN CN1CCN(C)[C@H](CNC(=O)C(=O)N2CCN(c3ccccc3C#N)CC2)C1 ZINC000583075230 1072430613 /nfs/dbraw/zinc/43/06/13/1072430613.db2.gz FIOSVHHIZQKPGE-QGZVFWFLSA-N 0 1 384.484 -0.431 20 30 GBEDMN N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@@H](c3nn[nH]n3)C2)cc1 ZINC000583784300 1072504173 /nfs/dbraw/zinc/50/41/73/1072504173.db2.gz XJSRRKMCHYGUMJ-GFCCVEGCSA-N 0 1 375.414 -0.244 20 30 GBEDMN N#Cc1ccc(S(=O)(=O)NCC(=O)N2CCC[C@H](c3nn[nH]n3)C2)cc1 ZINC000583784301 1072503759 /nfs/dbraw/zinc/50/37/59/1072503759.db2.gz XJSRRKMCHYGUMJ-LBPRGKRZSA-N 0 1 375.414 -0.244 20 30 GBEDMN C[C@@H](CNC(=O)CNS(=O)(=O)c1cccc(C#N)c1)N1CCN(C)CC1 ZINC000583902504 1072514715 /nfs/dbraw/zinc/51/47/15/1072514715.db2.gz BUESEDUSNWFQTK-AWEZNQCLSA-N 0 1 379.486 -0.411 20 30 GBEDMN C[C@H](CNC(=O)CNS(=O)(=O)c1cccc(C#N)c1)N1CCN(C)CC1 ZINC000583902505 1072514536 /nfs/dbraw/zinc/51/45/36/1072514536.db2.gz BUESEDUSNWFQTK-CQSZACIVSA-N 0 1 379.486 -0.411 20 30 GBEDMN Cc1nsc(N2CCN(C(=O)NCC(=O)N3CCNCC3)CC2)c1C#N ZINC000584042956 1072525545 /nfs/dbraw/zinc/52/55/45/1072525545.db2.gz JTBGOLWGPTXKQZ-UHFFFAOYSA-N 0 1 377.474 -0.413 20 30 GBEDMN C[C@@H](CN1CCN(C)CC1)NC(=O)CNS(=O)(=O)c1cccc(C#N)c1 ZINC000584500171 1072877335 /nfs/dbraw/zinc/87/73/35/1072877335.db2.gz UPSKSBOSYZWKTN-AWEZNQCLSA-N 0 1 379.486 -0.411 20 30 GBEDMN CCN(CCO)CCNS(=O)(=O)c1ccc(S(=O)(=O)NCC#N)cc1 ZINC000594622628 530165968 /nfs/dbraw/zinc/16/59/68/530165968.db2.gz OUOAAEUIORWQRF-UHFFFAOYSA-N 0 1 390.487 -0.919 20 30 GBEDMN C[NH+](C)C1CN(S(=O)(=O)CCCS(=O)(=O)[N-]c2ncc(C#N)s2)C1 ZINC000594638771 530169857 /nfs/dbraw/zinc/16/98/57/530169857.db2.gz DHQWVRROIBPPEJ-UHFFFAOYSA-N 0 1 393.516 -0.278 20 30 GBEDMN CSc1n[nH]c(NS(=O)(=O)CCCS(=O)(=O)N2CC(CC#N)C2)n1 ZINC000595964428 530174690 /nfs/dbraw/zinc/17/46/90/530174690.db2.gz IXSLIFKMEILPDB-UHFFFAOYSA-N 0 1 394.504 -0.166 20 30 GBEDMN COc1cc(NS(=O)(=O)CCCS(=O)(=O)N2CC(CC#N)C2)ncn1 ZINC000595965156 530174639 /nfs/dbraw/zinc/17/46/39/530174639.db2.gz NOCJQZDHSRRQPR-UHFFFAOYSA-N 0 1 389.459 -0.208 20 30 GBEDMN COc1cncc(NS(=O)(=O)CCCS(=O)(=O)N2CC(CC#N)C2)n1 ZINC000595966448 530177401 /nfs/dbraw/zinc/17/74/01/530177401.db2.gz ZWMHBKYGIOWFBK-UHFFFAOYSA-N 0 1 389.459 -0.208 20 30 GBEDMN CN(C)S(=O)(=O)N1CC(NS(=O)(=O)c2c(F)cc(C#N)cc2F)C1 ZINC000599500867 530080465 /nfs/dbraw/zinc/08/04/65/530080465.db2.gz CDRRCJMLOCATQD-UHFFFAOYSA-N 0 1 380.398 -0.395 20 30 GBEDMN CN1CCC(C#N)(NC(=O)CCN2CCN(C(=O)[C@@H]3CCCO3)CC2)CC1 ZINC000609519372 1073132495 /nfs/dbraw/zinc/13/24/95/1073132495.db2.gz ZEINKDZPSHBWPO-INIZCTEOSA-N 0 1 377.489 -0.196 20 30 GBEDMN CN1CCC(C#N)(NC(=O)CCN2CCN(C(=O)[C@H]3CCCO3)CC2)CC1 ZINC000609519378 1073132477 /nfs/dbraw/zinc/13/24/77/1073132477.db2.gz ZEINKDZPSHBWPO-MRXNPFEDSA-N 0 1 377.489 -0.196 20 30 GBEDMN Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C)C(=O)NC1(C#N)CCN(C)CC1 ZINC000610240284 1072233894 /nfs/dbraw/zinc/23/38/94/1072233894.db2.gz KBPWZOAZXORARD-GFCCVEGCSA-N 0 1 382.490 -0.192 20 30 GBEDMN Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C)C(=O)NC1(C#N)CCN(C)CC1 ZINC000610240285 1072234110 /nfs/dbraw/zinc/23/41/10/1072234110.db2.gz KBPWZOAZXORARD-LBPRGKRZSA-N 0 1 382.490 -0.192 20 30 GBEDMN Cc1nc(C#N)c(N2CCN(C(=O)CN3CCN(C(C)(C)CO)CC3)CC2)o1 ZINC000610481041 1072539383 /nfs/dbraw/zinc/53/93/83/1072539383.db2.gz FCFIIKGJPTXNFT-UHFFFAOYSA-N 0 1 390.488 -0.108 20 30 GBEDMN O=C(NCC#CCNC(=O)[C@H]1CCCc2n[nH]nc21)[C@H]1CCCc2n[nH]nc21 ZINC000613395378 1072939536 /nfs/dbraw/zinc/93/95/36/1072939536.db2.gz QCLRPMRFYFDRJA-RYUDHWBXSA-N 0 1 382.428 -0.301 20 30 GBEDMN O=C(NCC#CCNC(=O)[C@H]1CCCc2nn[nH]c21)[C@H]1CCCc2n[nH]nc21 ZINC000613395378 1072939529 /nfs/dbraw/zinc/93/95/29/1072939529.db2.gz QCLRPMRFYFDRJA-RYUDHWBXSA-N 0 1 382.428 -0.301 20 30 GBEDMN O=C(NCC#CCNC(=O)[C@H]1CCCc2nn[nH]c21)[C@@H]1CCCc2n[nH]nc21 ZINC000613395379 1072939328 /nfs/dbraw/zinc/93/93/28/1072939328.db2.gz QCLRPMRFYFDRJA-TXEJJXNPSA-N 0 1 382.428 -0.301 20 30 GBEDMN O=C(NCC#CCNC(=O)[C@H]1CCCc2n[nH]nc21)[C@@H]1CCCc2nn[nH]c21 ZINC000613395379 1072939321 /nfs/dbraw/zinc/93/93/21/1072939321.db2.gz QCLRPMRFYFDRJA-TXEJJXNPSA-N 0 1 382.428 -0.301 20 30 GBEDMN O=C(NCC#CCNC(=O)[C@@H]1CCCc2n[nH]nc21)[C@@H]1CCCc2n[nH]nc21 ZINC000613395380 1072939496 /nfs/dbraw/zinc/93/94/96/1072939496.db2.gz QCLRPMRFYFDRJA-VXGBXAGGSA-N 0 1 382.428 -0.301 20 30 GBEDMN O=C(NCC#CCNC(=O)[C@@H]1CCCc2nn[nH]c21)[C@@H]1CCCc2n[nH]nc21 ZINC000613395380 1072939490 /nfs/dbraw/zinc/93/94/90/1072939490.db2.gz QCLRPMRFYFDRJA-VXGBXAGGSA-N 0 1 382.428 -0.301 20 30 GBEDMN C=CCNC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)CN(C)C)CC2)c1 ZINC000614605551 1073184987 /nfs/dbraw/zinc/18/49/87/1073184987.db2.gz PQLBEIOFJWAAGU-UHFFFAOYSA-N 0 1 394.497 -0.003 20 30 GBEDMN C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)CCCN1CCN(C)CC1 ZINC000631781870 530139891 /nfs/dbraw/zinc/13/98/91/530139891.db2.gz WGMAMKXKKCSTLK-HNNXBMFYSA-N 0 1 379.548 -0.371 20 30 GBEDMN C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)CCCN1CCN(C)CC1 ZINC000631781871 530139578 /nfs/dbraw/zinc/13/95/78/530139578.db2.gz WGMAMKXKKCSTLK-OAHLLOKOSA-N 0 1 379.548 -0.371 20 30 GBEDMN C=CCNC(=O)CN1CCN(C(=O)C(=O)N(CCC)[C@H]2CCN(C)C2)CC1 ZINC000647567959 1073003354 /nfs/dbraw/zinc/00/33/54/1073003354.db2.gz DNQGHXCDOZNFQH-INIZCTEOSA-N 0 1 379.505 -0.625 20 30 GBEDMN C=CCNC(=O)CN1CCN(C(=O)C(=O)N2CCN(C(C)(C)CC)CC2)CC1 ZINC000656060864 1072396612 /nfs/dbraw/zinc/39/66/12/1072396612.db2.gz PPBQOZMPJKFKKU-UHFFFAOYSA-N 0 1 393.532 -0.234 20 30 GBEDMN C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@@H]2CCN2C(C)(C)C)CC1 ZINC000658447387 1072688368 /nfs/dbraw/zinc/68/83/68/1072688368.db2.gz OHLDMTYUISMJSD-HNNXBMFYSA-N 0 1 379.505 -0.578 20 30 GBEDMN C=CCNC(=O)CN1CCN(C(=O)C(=O)NC[C@H]2CCN2C(C)(C)C)CC1 ZINC000658447389 1072688833 /nfs/dbraw/zinc/68/88/33/1072688833.db2.gz OHLDMTYUISMJSD-OAHLLOKOSA-N 0 1 379.505 -0.578 20 30 GBEDMN C=C[C@H](CO)NC(=O)C(=O)Nc1ccc(OCCN2CCN(C)CC2)cc1 ZINC000658916358 1072957455 /nfs/dbraw/zinc/95/74/55/1072957455.db2.gz NJSKLOYXOLDXFL-OAHLLOKOSA-N 0 1 376.457 -0.086 20 30 GBEDMN C=C[C@H](CO)NCC(=O)N1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000662164001 1073541500 /nfs/dbraw/zinc/54/15/00/1073541500.db2.gz SNNVJTVDSSGSMR-PBHICJAKSA-N 0 1 375.425 -0.366 20 30 GBEDMN C=C[C@H](CO)NCC(=O)N1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000662164002 1073541341 /nfs/dbraw/zinc/54/13/41/1073541341.db2.gz SNNVJTVDSSGSMR-RHSMWYFYSA-N 0 1 375.425 -0.366 20 30 GBEDMN C=C[C@H](CO)NCC(=O)NCc1ccccc1S(=O)(=O)N1CCOCC1 ZINC000662167616 1073541224 /nfs/dbraw/zinc/54/12/24/1073541224.db2.gz BPFNJOLIGBLQNS-OAHLLOKOSA-N 0 1 383.470 -0.540 20 30 GBEDMN C=C[C@H](CO)NCC(=O)NCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000662167627 1073541267 /nfs/dbraw/zinc/54/12/67/1073541267.db2.gz CGWCBDZAEAFTET-OAHLLOKOSA-N 0 1 383.470 -0.540 20 30 GBEDMN C=C[C@H](CO)NCC(=O)N1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1 ZINC000662167744 1073540796 /nfs/dbraw/zinc/54/07/96/1073540796.db2.gz OFLTUSFRDWKBNY-CQSZACIVSA-N 0 1 383.470 -0.335 20 30 GBEDMN C=C[C@H](CO)NCC(=O)N1CCN(S(=O)(=O)c2c(F)cccc2F)CC1 ZINC000662168100 1073542182 /nfs/dbraw/zinc/54/21/82/1073542182.db2.gz UBYXJKRWHDWPDQ-GFCCVEGCSA-N 0 1 389.424 -0.066 20 30 GBEDMN C=C[C@H](CO)NCC(=O)N1CCN(S(=O)(=O)c2cccc(C(C)=O)c2)CC1 ZINC000662168154 1073542259 /nfs/dbraw/zinc/54/22/59/1073542259.db2.gz VBTCDHUIJCREAD-MRXNPFEDSA-N 0 1 395.481 -0.141 20 30 GBEDMN C=C[C@H](CO)NCC(=O)N1CCN(S(=O)(=O)c2ccc(C(C)=O)cc2)CC1 ZINC000662168203 1073541941 /nfs/dbraw/zinc/54/19/41/1073541941.db2.gz XNXFNALMXWYMTN-MRXNPFEDSA-N 0 1 395.481 -0.141 20 30 GBEDMN C=CCNC(=O)CN1CCN(C(=O)c2cc(S(N)(=O)=O)ccc2O)CC1 ZINC000665757739 1073514400 /nfs/dbraw/zinc/51/44/00/1073514400.db2.gz VASJAOZPILZEDD-UHFFFAOYSA-N 0 1 382.442 -0.900 20 30 GBEDMN C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CN(C3CC3)C[C@H]2C)CC1 ZINC000685309724 1072562501 /nfs/dbraw/zinc/56/25/01/1072562501.db2.gz JJKWDRUSKXICKK-GDBMZVCRSA-N 0 1 377.489 -0.968 20 30 GBEDMN C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@@H]2CN(C3CC3)C[C@@H]2C)CC1 ZINC000685309735 1072563062 /nfs/dbraw/zinc/56/30/62/1072563062.db2.gz JJKWDRUSKXICKK-GOEBONIOSA-N 0 1 377.489 -0.968 20 30 GBEDMN C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CN(C3CC3)C[C@@H]2C)CC1 ZINC000685309738 1072562669 /nfs/dbraw/zinc/56/26/69/1072562669.db2.gz JJKWDRUSKXICKK-HOCLYGCPSA-N 0 1 377.489 -0.968 20 30 GBEDMN C=CCNC(=O)CN1CCN(C(=O)C(=O)N[C@H]2CN(C3CC3)C[C@H]2C)CC1 ZINC000685309739 1072562713 /nfs/dbraw/zinc/56/27/13/1072562713.db2.gz JJKWDRUSKXICKK-ZBFHGGJFSA-N 0 1 377.489 -0.968 20 30 GBEDMN Cn1nc(Br)c2c1nc[nH+]c2[N-]N=Cc1cn(C)c(=O)n(C)c1=O ZINC000726738933 637386546 /nfs/dbraw/zinc/38/65/46/637386546.db2.gz MARQYVHOEIBEFQ-UHFFFAOYSA-N 0 1 393.205 -0.031 20 30 GBEDMN C#CCNCC(=O)N1CCN(S(=O)(=O)c2cccc3nsnc32)CC1 ZINC000727238686 637397036 /nfs/dbraw/zinc/39/70/36/637397036.db2.gz PEMVNOFHVOFJTP-UHFFFAOYSA-N 0 1 379.467 -0.253 20 30 GBEDMN C#CCNC(=O)CN1CCN(C(=O)c2cc(-c3c(C)nn(C)c3C)[nH]n2)CC1 ZINC000728531947 1072412208 /nfs/dbraw/zinc/41/22/08/1072412208.db2.gz VKHRDIYBEVXJIY-UHFFFAOYSA-N 0 1 383.456 -0.066 20 30 GBEDMN C#CCNC(=O)CN1CCN(C(=O)c2ccc3c(c2)[nH]c(=S)n(C)c3=O)CC1 ZINC000728533329 1072415127 /nfs/dbraw/zinc/41/51/27/1072415127.db2.gz GLURFFCYZKSNFH-UHFFFAOYSA-N 0 1 399.476 -0.271 20 30 GBEDMN C#CCNC(=O)CN1CCN(CC2=Nc3ccccc3S(=O)(=O)N2)CC1 ZINC000728570905 1072477124 /nfs/dbraw/zinc/47/71/24/1072477124.db2.gz OXNAUPABAQBSPX-UHFFFAOYSA-N 0 1 375.454 -0.625 20 30 GBEDMN C#CCNC(=O)CN1CCN(C(=O)[C@H](C)NC(=O)c2n[nH]c3ccccc32)CC1 ZINC000728608512 1072793759 /nfs/dbraw/zinc/79/37/59/1072793759.db2.gz DXNCZHRVEYUTPO-AWEZNQCLSA-N 0 1 396.451 -0.425 20 30 GBEDMN C#CCNC(=O)CN1CCN(C(=O)[C@@H](C)NC(=O)c2n[nH]c3ccccc32)CC1 ZINC000728608513 1072793635 /nfs/dbraw/zinc/79/36/35/1072793635.db2.gz DXNCZHRVEYUTPO-CQSZACIVSA-N 0 1 396.451 -0.425 20 30 GBEDMN C#CCNC(=O)CN1CCN(C(=O)CCNC(=O)c2n[nH]c3ccccc32)CC1 ZINC000728608631 1072795678 /nfs/dbraw/zinc/79/56/78/1072795678.db2.gz LKVQXGXMLDKPRD-UHFFFAOYSA-N 0 1 396.451 -0.424 20 30 GBEDMN C#CCNC(=O)CN1CCN(C(=O)c2ccc(CN3CCN(C)CC3)cc2)CC1 ZINC000728608735 1072795296 /nfs/dbraw/zinc/79/52/96/1072795296.db2.gz RXYISFTWVMXTOD-UHFFFAOYSA-N 0 1 397.523 -0.059 20 30 GBEDMN C#CCN(CC(=O)NC[C@@H]1CN(CC(C)C)CCO1)[C@H]1CCS(=O)(=O)C1 ZINC000729266634 1073945424 /nfs/dbraw/zinc/94/54/24/1073945424.db2.gz AXIHWVZSWDVIHA-DLBZAZTESA-N 0 1 385.530 -0.418 20 30 GBEDMN C#CCN(CC(=O)NC[C@@H]1CN(CC(C)C)CCO1)[C@@H]1CCS(=O)(=O)C1 ZINC000729266635 1073944766 /nfs/dbraw/zinc/94/47/66/1073944766.db2.gz AXIHWVZSWDVIHA-IAGOWNOFSA-N 0 1 385.530 -0.418 20 30 GBEDMN C#CCN(CC(=O)NC[C@H]1CN(CC(C)C)CCO1)[C@H]1CCS(=O)(=O)C1 ZINC000729266636 1073944959 /nfs/dbraw/zinc/94/49/59/1073944959.db2.gz AXIHWVZSWDVIHA-IRXDYDNUSA-N 0 1 385.530 -0.418 20 30 GBEDMN C#CCN(CC(=O)NC[C@H]1CN(CC(C)C)CCO1)[C@@H]1CCS(=O)(=O)C1 ZINC000729266637 1073945089 /nfs/dbraw/zinc/94/50/89/1073945089.db2.gz AXIHWVZSWDVIHA-SJORKVTESA-N 0 1 385.530 -0.418 20 30 GBEDMN CC(=CS(C)(=O)=O)NNc1ncccc1S(=O)(=O)N1CCN(C)CC1 ZINC000734751383 637571827 /nfs/dbraw/zinc/57/18/27/637571827.db2.gz SITGDARSNISUSD-UHFFFAOYSA-N 0 1 389.503 -0.150 20 30 GBEDMN C=CCOCC(=O)OCC(=O)N1CCN(c2oc(C)nc2-c2nn[nH]n2)CC1 ZINC000735437039 598288317 /nfs/dbraw/zinc/28/83/17/598288317.db2.gz CZOKHULBIPKAQC-UHFFFAOYSA-N 0 1 391.388 -0.442 20 30 GBEDMN C#CCNC(=O)CN1CC[NH+](C[C@H](O)COc2ccc(C(=O)[O-])cc2)CC1 ZINC000736076353 599964551 /nfs/dbraw/zinc/96/45/51/599964551.db2.gz MWYVGOLMEAVAGR-INIZCTEOSA-N 0 1 375.425 -0.509 20 30 GBEDMN C#CCNC(=O)CN1CC[NH+](C[C@@H](O)COc2ccc(C(=O)[O-])cc2)CC1 ZINC000736076355 599964641 /nfs/dbraw/zinc/96/46/41/599964641.db2.gz MWYVGOLMEAVAGR-MRXNPFEDSA-N 0 1 375.425 -0.509 20 30 GBEDMN C#CCNC(=O)CN1CC[NH+](CCCN2C(=O)CS/C2=C\C(=O)[O-])CC1 ZINC000736077162 599964504 /nfs/dbraw/zinc/96/45/04/599964504.db2.gz YYXLQYRMRXFZHM-WJDWOHSUSA-N 0 1 380.470 -0.755 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC3(C[C@@H]3C(=O)[O-])CC2)c1=O ZINC000736117844 600280674 /nfs/dbraw/zinc/28/06/74/600280674.db2.gz NOIRBHVJADNTES-CYBMUJFWSA-N 0 1 376.413 -0.312 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC3(C[C@H]3C(=O)[O-])CC2)c1=O ZINC000736117852 600280524 /nfs/dbraw/zinc/28/05/24/600280524.db2.gz NOIRBHVJADNTES-ZDUSSCGKSA-N 0 1 376.413 -0.312 20 30 GBEDMN CC[N@H+]1CCC[C@@H]1CN1C[C@H](C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)CC1=O ZINC000736572507 598840577 /nfs/dbraw/zinc/84/05/77/598840577.db2.gz UZBUOTHJWKBCFO-GHMZBOCLSA-N 0 1 398.431 -0.267 20 30 GBEDMN CC[N@@H+]1CCC[C@@H]1CN1C[C@H](C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)CC1=O ZINC000736572507 598840576 /nfs/dbraw/zinc/84/05/76/598840576.db2.gz UZBUOTHJWKBCFO-GHMZBOCLSA-N 0 1 398.431 -0.267 20 30 GBEDMN CC[N@H+]1CCC[C@@H]1CN1C[C@H](C(=O)Nc2nc(C#N)c(-c3nn[nH]n3)[n-]2)CC1=O ZINC000736572507 598840575 /nfs/dbraw/zinc/84/05/75/598840575.db2.gz UZBUOTHJWKBCFO-GHMZBOCLSA-N 0 1 398.431 -0.267 20 30 GBEDMN CC[N@H+]1CCC[C@H]1CN1C[C@H](C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)CC1=O ZINC000736572511 598840668 /nfs/dbraw/zinc/84/06/68/598840668.db2.gz UZBUOTHJWKBCFO-MNOVXSKESA-N 0 1 398.431 -0.267 20 30 GBEDMN CC[N@@H+]1CCC[C@H]1CN1C[C@H](C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)CC1=O ZINC000736572511 598840667 /nfs/dbraw/zinc/84/06/67/598840667.db2.gz UZBUOTHJWKBCFO-MNOVXSKESA-N 0 1 398.431 -0.267 20 30 GBEDMN CC[N@H+]1CCC[C@H]1CN1C[C@H](C(=O)Nc2nc(C#N)c(-c3nn[nH]n3)[n-]2)CC1=O ZINC000736572511 598840666 /nfs/dbraw/zinc/84/06/66/598840666.db2.gz UZBUOTHJWKBCFO-MNOVXSKESA-N 0 1 398.431 -0.267 20 30 GBEDMN CC[N@H+]1CCC[C@H]1CN1C[C@@H](C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)CC1=O ZINC000736572514 598840683 /nfs/dbraw/zinc/84/06/83/598840683.db2.gz UZBUOTHJWKBCFO-QWRGUYRKSA-N 0 1 398.431 -0.267 20 30 GBEDMN CC[N@@H+]1CCC[C@H]1CN1C[C@@H](C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)CC1=O ZINC000736572514 598840682 /nfs/dbraw/zinc/84/06/82/598840682.db2.gz UZBUOTHJWKBCFO-QWRGUYRKSA-N 0 1 398.431 -0.267 20 30 GBEDMN CC[N@H+]1CCC[C@H]1CN1C[C@@H](C(=O)Nc2nc(C#N)c(-c3nn[nH]n3)[n-]2)CC1=O ZINC000736572514 598840681 /nfs/dbraw/zinc/84/06/81/598840681.db2.gz UZBUOTHJWKBCFO-QWRGUYRKSA-N 0 1 398.431 -0.267 20 30 GBEDMN CC[N@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)CC1=O ZINC000736572517 598840494 /nfs/dbraw/zinc/84/04/94/598840494.db2.gz UZBUOTHJWKBCFO-WDEREUQCSA-N 0 1 398.431 -0.267 20 30 GBEDMN CC[N@@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)Nc2nc(-c3nn[nH]n3)c(C#N)[n-]2)CC1=O ZINC000736572517 598840492 /nfs/dbraw/zinc/84/04/92/598840492.db2.gz UZBUOTHJWKBCFO-WDEREUQCSA-N 0 1 398.431 -0.267 20 30 GBEDMN CC[N@H+]1CCC[C@@H]1CN1C[C@@H](C(=O)Nc2nc(C#N)c(-c3nn[nH]n3)[n-]2)CC1=O ZINC000736572517 598840491 /nfs/dbraw/zinc/84/04/91/598840491.db2.gz UZBUOTHJWKBCFO-WDEREUQCSA-N 0 1 398.431 -0.267 20 30 GBEDMN CCOC(=O)c1cnn(C)c1NC(=O)Cn1c(N)nc(-c2nn[nH]n2)c1C#N ZINC000736605125 598821488 /nfs/dbraw/zinc/82/14/88/598821488.db2.gz DFASXBJPOVSRMR-UHFFFAOYSA-N 0 1 385.348 -0.934 20 30 GBEDMN Cc1nc(-c2nn[nH]n2)c(N2CCN(C(=O)CN(CCC#N)CCC#N)CC2)o1 ZINC000737467781 598863129 /nfs/dbraw/zinc/86/31/29/598863129.db2.gz STWGJKTYFDPUPW-UHFFFAOYSA-N 0 1 398.431 -0.059 20 30 GBEDMN N#CCNC(=O)CN1CCN(c2oc(-c3ccco3)nc2-c2nn[nH]n2)CC1 ZINC000737695686 598537976 /nfs/dbraw/zinc/53/79/76/598537976.db2.gz LUOKOMHNAQRYFA-UHFFFAOYSA-N 0 1 383.372 -0.124 20 30 GBEDMN NC(=O)CNC(=S)NN=C1CCN(Cc2ccc(-c3nn[nH]n3)cc2)CC1 ZINC000737753111 598639748 /nfs/dbraw/zinc/63/97/48/598639748.db2.gz LTZNXZBUAYBKPN-UHFFFAOYSA-N 0 1 387.473 -0.232 20 30 GBEDMN COCC[N@@H+](CCC(=O)[O-])CC(=O)N1CCN(c2oc(C)nc2C#N)CC1 ZINC000737793610 600640354 /nfs/dbraw/zinc/64/03/54/600640354.db2.gz AEYKRRIRCWJPCW-UHFFFAOYSA-N 0 1 379.417 -0.074 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[N@@H+]2CCC[C@@H](CN(C)C(=O)[O-])C2)c1=O ZINC000738502384 602858509 /nfs/dbraw/zinc/85/85/09/602858509.db2.gz BWKICKCPYSGJDO-AWEZNQCLSA-N 0 1 393.444 -0.177 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[N@H+]2CCC[C@@H](CN(C)C(=O)[O-])C2)c1=O ZINC000738502384 602858506 /nfs/dbraw/zinc/85/85/06/602858506.db2.gz BWKICKCPYSGJDO-AWEZNQCLSA-N 0 1 393.444 -0.177 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[N@@H+]2CCC[C@H](CN(C)C(=O)[O-])C2)c1=O ZINC000738502385 602858487 /nfs/dbraw/zinc/85/84/87/602858487.db2.gz BWKICKCPYSGJDO-CQSZACIVSA-N 0 1 393.444 -0.177 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[N@H+]2CCC[C@H](CN(C)C(=O)[O-])C2)c1=O ZINC000738502385 602858485 /nfs/dbraw/zinc/85/84/85/602858485.db2.gz BWKICKCPYSGJDO-CQSZACIVSA-N 0 1 393.444 -0.177 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC([C@@H](C)NC(=O)[O-])CC2)c1=O ZINC000738502793 602424570 /nfs/dbraw/zinc/42/45/70/602424570.db2.gz GTHKPBUNHFFUDV-CYBMUJFWSA-N 0 1 393.444 -0.131 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[NH+]2CCC([C@H](C)NC(=O)[O-])CC2)c1=O ZINC000738502796 602424501 /nfs/dbraw/zinc/42/45/01/602424501.db2.gz GTHKPBUNHFFUDV-ZDUSSCGKSA-N 0 1 393.444 -0.131 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[N@@H+]2CC[C@H](CN(C)C(=O)[O-])C2)c1=O ZINC000738504256 602524344 /nfs/dbraw/zinc/52/43/44/602524344.db2.gz YUEAPHJDMFUGCF-CYBMUJFWSA-N 0 1 379.417 -0.567 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[N@H+]2CC[C@H](CN(C)C(=O)[O-])C2)c1=O ZINC000738504256 602524343 /nfs/dbraw/zinc/52/43/43/602524343.db2.gz YUEAPHJDMFUGCF-CYBMUJFWSA-N 0 1 379.417 -0.567 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[N@@H+]2CC[C@@H](CN(C)C(=O)[O-])C2)c1=O ZINC000738504258 602524287 /nfs/dbraw/zinc/52/42/87/602524287.db2.gz YUEAPHJDMFUGCF-ZDUSSCGKSA-N 0 1 379.417 -0.567 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[N@H+]2CC[C@@H](CN(C)C(=O)[O-])C2)c1=O ZINC000738504258 602524286 /nfs/dbraw/zinc/52/42/86/602524286.db2.gz YUEAPHJDMFUGCF-ZDUSSCGKSA-N 0 1 379.417 -0.567 20 30 GBEDMN O=C([O-])N1CC[NH+](CCCNC(=O)CCNC(=O)C2N=CC=CC2=O)CC1 ZINC000740356717 603119517 /nfs/dbraw/zinc/11/95/17/603119517.db2.gz NSSXDUSBAZIYRZ-FOCLMDBBSA-N 0 1 379.417 -0.295 20 30 GBEDMN O=C([O-])N1CC[NH+](CCCNC(=O)CCNC(=O)C2N=CC=CC2=O)CC1 ZINC000740356719 603119460 /nfs/dbraw/zinc/11/94/60/603119460.db2.gz NSSXDUSBAZIYRZ-NXVVXOECSA-N 0 1 379.417 -0.295 20 30 GBEDMN COc1nc(Cl)c(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)s1 ZINC000755805412 637697781 /nfs/dbraw/zinc/69/77/81/637697781.db2.gz UUSUKGGLGCYOSX-UHFFFAOYSA-N 0 1 393.834 -0.485 20 30 GBEDMN N#Cc1cc(F)c(S(=O)(=O)NCCS(=O)(=O)N2CCOCC2)c(F)c1 ZINC000757879314 637710683 /nfs/dbraw/zinc/71/06/83/637710683.db2.gz ALWVBHUJDCBOJX-UHFFFAOYSA-N 0 1 395.409 -0.223 20 30 GBEDMN COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN=C1NS(=O)(=O)c2ccccc21 ZINC000760205590 1073872909 /nfs/dbraw/zinc/87/29/09/1073872909.db2.gz WQQIYFHDBWBKMV-LBPRGKRZSA-N 0 1 391.409 -0.651 20 30 GBEDMN C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)OC)c1 ZINC000760205751 1073872852 /nfs/dbraw/zinc/87/28/52/1073872852.db2.gz FMJSVLHFSJUXDA-HNNXBMFYSA-N 0 1 390.421 -0.165 20 30 GBEDMN C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)OC)cc1 ZINC000760206563 1073874028 /nfs/dbraw/zinc/87/40/28/1073874028.db2.gz YYXMBBMSGQAKCY-HNNXBMFYSA-N 0 1 390.421 -0.165 20 30 GBEDMN C=CCS(=O)(=O)CCNC(=O)c1cc(S(=O)(=O)N(C)C)ccc1O ZINC000768428207 637763250 /nfs/dbraw/zinc/76/32/50/637763250.db2.gz LNUGARSMVKABLN-UHFFFAOYSA-N 0 1 376.456 -0.027 20 30 GBEDMN Cn1cc(S(=O)(=O)NN=Cc2cc(F)c(F)cc2F)c(=O)n(C)c1=O ZINC000771889294 637781618 /nfs/dbraw/zinc/78/16/18/637781618.db2.gz ANHZCXZKSRVOHO-UHFFFAOYSA-N 0 1 376.316 -0.186 20 30 GBEDMN CCc1nn(C)c(Cl)c1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000771889971 637781418 /nfs/dbraw/zinc/78/14/18/637781418.db2.gz CTCZLTACQQEIKG-UHFFFAOYSA-N 0 1 388.837 -0.654 20 30 GBEDMN Cc1nc2c(s1)C(=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O)CCC2 ZINC000771890298 637781576 /nfs/dbraw/zinc/78/15/76/637781576.db2.gz FUVPUIJBAVTGCP-UHFFFAOYSA-N 0 1 383.455 -0.132 20 30 GBEDMN Cc1nc2sccn2c1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000771891550 637781385 /nfs/dbraw/zinc/78/13/85/637781385.db2.gz UQIZKLWJGWYWMV-UHFFFAOYSA-N 0 1 382.427 -0.586 20 30 GBEDMN CC(=O)Nc1ccsc1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000771896719 637781605 /nfs/dbraw/zinc/78/16/05/637781605.db2.gz HMFOJPJWBHDGAC-UHFFFAOYSA-N 0 1 385.427 -0.584 20 30 GBEDMN Cn1cc(S(=O)(=O)NN=Cc2occc2Br)c(=O)n(C)c1=O ZINC000771898074 637781656 /nfs/dbraw/zinc/78/16/56/637781656.db2.gz UASARSANYUPGPK-UHFFFAOYSA-N 0 1 391.203 -0.248 20 30 GBEDMN Cn1cc(S(=O)(=O)NN=Cc2cc(F)c(F)c(F)c2)c(=O)n(C)c1=O ZINC000771898546 637781480 /nfs/dbraw/zinc/78/14/80/637781480.db2.gz ZHDSWIPACJEFBE-UHFFFAOYSA-N 0 1 376.316 -0.186 20 30 GBEDMN COc1cccc(CC(C)=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)n1 ZINC000782907891 1073047500 /nfs/dbraw/zinc/04/75/00/1073047500.db2.gz MDHGXKVDGBXBSR-UHFFFAOYSA-N 0 1 381.414 -0.616 20 30 GBEDMN CC(C)CN1CCO[C@@H](CNC(=O)C(=O)NCCNc2ncccc2C#N)C1 ZINC000785395237 1072627699 /nfs/dbraw/zinc/62/76/99/1072627699.db2.gz GPDKTFALTPVXPR-INIZCTEOSA-N 0 1 388.472 -0.046 20 30 GBEDMN CC(C)CN1CCO[C@H](CNC(=O)C(=O)NCCNc2ncccc2C#N)C1 ZINC000785395238 1072628064 /nfs/dbraw/zinc/62/80/64/1072628064.db2.gz GPDKTFALTPVXPR-MRXNPFEDSA-N 0 1 388.472 -0.046 20 30 GBEDMN CC(C)CN1CCO[C@@H](CNC(=O)C(=O)NCCNc2ccc(C#N)cn2)C1 ZINC000785399423 1073039598 /nfs/dbraw/zinc/03/95/98/1073039598.db2.gz QAZQFYINENJRJL-INIZCTEOSA-N 0 1 388.472 -0.046 20 30 GBEDMN CC(C)CN1CCO[C@H](CNC(=O)C(=O)NCCNc2ccc(C#N)cn2)C1 ZINC000785399425 1073039089 /nfs/dbraw/zinc/03/90/89/1073039089.db2.gz QAZQFYINENJRJL-MRXNPFEDSA-N 0 1 388.472 -0.046 20 30 GBEDMN Cn1cc(S(=O)(=O)NN=Cc2ncc(C(F)(F)F)s2)c(=O)n(C)c1=O ZINC000788437902 637861985 /nfs/dbraw/zinc/86/19/85/637861985.db2.gz XEBMKDHKZPATBL-UHFFFAOYSA-N 0 1 397.360 -0.128 20 30 GBEDMN Cn1cc(S(=O)(=O)NN=Cc2c(O)ccc(Cl)c2F)c(=O)n(C)c1=O ZINC000790172527 637870906 /nfs/dbraw/zinc/87/09/06/637870906.db2.gz QDOZXMHAMARCMV-UHFFFAOYSA-N 0 1 390.780 -0.106 20 30 GBEDMN Cn1cc(S(=O)(=O)NN=Cc2cc(C(F)(F)F)n[nH]2)c(=O)n(C)c1=O ZINC000799482219 637909716 /nfs/dbraw/zinc/90/97/16/637909716.db2.gz BLTNUFXMCLMARF-UHFFFAOYSA-N 0 1 380.308 -0.862 20 30 GBEDMN Cn1cc(S(=O)(=O)NN=Cc2ccc(C(F)(F)F)[nH]2)c(=O)n(C)c1=O ZINC000807978988 637935483 /nfs/dbraw/zinc/93/54/83/637935483.db2.gz KLOIPGLBQUJXBS-UHFFFAOYSA-N 0 1 379.320 -0.257 20 30 GBEDMN Cn1cc(S(=O)(=O)NN=Cc2c[nH]c(C(F)(F)F)c2)c(=O)n(C)c1=O ZINC000807979327 637935466 /nfs/dbraw/zinc/93/54/66/637935466.db2.gz QGNOHDDJUHEXQO-UHFFFAOYSA-N 0 1 379.320 -0.257 20 30 GBEDMN CCO[C@H]1CC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@H]1SC ZINC000807979856 637935320 /nfs/dbraw/zinc/93/53/20/637935320.db2.gz YPMMDIYDXGZJLY-GXSJLCMTSA-N 0 1 376.460 -0.741 20 30 GBEDMN CCO[C@@H]1CC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@@H]1SC ZINC000807979862 637935388 /nfs/dbraw/zinc/93/53/88/637935388.db2.gz YPMMDIYDXGZJLY-KOLCDFICSA-N 0 1 376.460 -0.741 20 30 GBEDMN CCO[C@@H]1CC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@H]1SC ZINC000807979864 637935286 /nfs/dbraw/zinc/93/52/86/637935286.db2.gz YPMMDIYDXGZJLY-MWLCHTKSSA-N 0 1 376.460 -0.741 20 30 GBEDMN CCO[C@H]1CC(=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)[C@@H]1SC ZINC000807979867 637935353 /nfs/dbraw/zinc/93/53/53/637935353.db2.gz YPMMDIYDXGZJLY-ONGXEEELSA-N 0 1 376.460 -0.741 20 30 GBEDMN C=CCS(=O)(=O)CCNC(=O)CNS(=O)(=O)c1c(F)cccc1F ZINC000810995759 637951576 /nfs/dbraw/zinc/95/15/76/637951576.db2.gz PDXHQWLMEBXYTK-UHFFFAOYSA-N 0 1 382.410 -0.040 20 30 GBEDMN CSCc1cnc(C=NNS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)s1 ZINC000814883163 637966449 /nfs/dbraw/zinc/96/64/49/637966449.db2.gz CNDKHRDQONRHDP-UHFFFAOYSA-N 0 1 389.484 -0.284 20 30 GBEDMN Cn1cc(S(=O)(=O)NN=C2CCO[C@@H](C(F)(F)F)C2)c(=O)n(C)c1=O ZINC000814883201 637966008 /nfs/dbraw/zinc/96/60/08/637966008.db2.gz DPCMZLQVEAVGSG-SECBINFHSA-N 0 1 384.336 -0.540 20 30 GBEDMN Cn1cc(S(=O)(=O)NN=C2CCO[C@H](C(F)(F)F)C2)c(=O)n(C)c1=O ZINC000814883202 637966201 /nfs/dbraw/zinc/96/62/01/637966201.db2.gz DPCMZLQVEAVGSG-VIFPVBQESA-N 0 1 384.336 -0.540 20 30 GBEDMN Cn1cc(S(=O)(=O)NN=C2COc3ccc(Cl)cc32)c(=O)n(C)c1=O ZINC000814883212 637966065 /nfs/dbraw/zinc/96/60/65/637966065.db2.gz DYCLAZDZAGDIIB-UHFFFAOYSA-N 0 1 384.801 -0.188 20 30 GBEDMN Cn1cc(S(=O)(=O)NN=Cc2nc3c(s2)CCCC3)c(=O)n(C)c1=O ZINC000814883277 637966293 /nfs/dbraw/zinc/96/62/93/637966293.db2.gz HUHCERXESHFZOB-UHFFFAOYSA-N 0 1 383.455 -0.268 20 30 GBEDMN Cn1cc(S(=O)(=O)NN=C2COc3cccc(Cl)c32)c(=O)n(C)c1=O ZINC000814883439 637966330 /nfs/dbraw/zinc/96/63/30/637966330.db2.gz NPDDCOIYWZSZTA-UHFFFAOYSA-N 0 1 384.801 -0.188 20 30 GBEDMN Cn1cc(S(=O)(=O)NN=C2CCCc3nc(N)sc32)c(=O)n(C)c1=O ZINC000814883611 637966280 /nfs/dbraw/zinc/96/62/80/637966280.db2.gz TYCSNUXLFRJHAG-UHFFFAOYSA-N 0 1 384.443 -0.858 20 30 GBEDMN Cn1c(Cl)nc(Cl)c1C=NNS(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000814883620 637966368 /nfs/dbraw/zinc/96/63/68/637966368.db2.gz UGTISZUMDMPIMU-UHFFFAOYSA-N 0 1 395.228 -0.563 20 30 GBEDMN Cn1cc(S(=O)(=O)NN=C2COc3c2cccc3Cl)c(=O)n(C)c1=O ZINC000814883633 637966386 /nfs/dbraw/zinc/96/63/86/637966386.db2.gz UYZHACCRLNTERP-UHFFFAOYSA-N 0 1 384.801 -0.188 20 30 GBEDMN Cn1cc(S(=O)(=O)NN=Cc2ccc(Br)o2)c(=O)n(C)c1=O ZINC000814883661 637966356 /nfs/dbraw/zinc/96/63/56/637966356.db2.gz VXECPFREXUEQIH-UHFFFAOYSA-N 0 1 391.203 -0.248 20 30 GBEDMN C#CCN(CC#CC)CC(=O)N1CCN(c2oc(C)nc2-c2nn[nH]n2)CC1 ZINC000819698169 599640896 /nfs/dbraw/zinc/64/08/96/599640896.db2.gz TVPGXGZWSNICGA-UHFFFAOYSA-N 0 1 382.428 -0.230 20 30 GBEDMN C#CCN1CCN(C(=O)Cn2cc(-c3nn[nH]n3)c(=O)c3ccccc32)CC1 ZINC000819701907 606019125 /nfs/dbraw/zinc/01/91/25/606019125.db2.gz PQKVIPYJEWKRRC-UHFFFAOYSA-N 0 1 377.408 -0.041 20 30 GBEDMN CC(C)(C)OC(=O)N1CCN(C(=O)Cn2cnc(-c3nn[nH]n3)n2)[C@@H](C#N)C1 ZINC000819933352 607221289 /nfs/dbraw/zinc/22/12/89/607221289.db2.gz OKKTZMJNZSLMSI-JTQLQIEISA-N 0 1 388.392 -0.570 20 30 GBEDMN CC(C)(C)OC(=O)N1CCN(C(=O)Cn2cnc(-c3nn[nH]n3)n2)[C@H](C#N)C1 ZINC000819933353 607221093 /nfs/dbraw/zinc/22/10/93/607221093.db2.gz OKKTZMJNZSLMSI-SNVBAGLBSA-N 0 1 388.392 -0.570 20 30 GBEDMN C[NH+](C)CCN(Cc1cccc(C#N)c1)C(=O)Cn1cnc(-c2nn[n-]n2)n1 ZINC000821586035 607211414 /nfs/dbraw/zinc/21/14/14/607211414.db2.gz GMKJEUVXVKXTML-UHFFFAOYSA-N 0 1 380.416 -0.080 20 30 GBEDMN C[NH+](C)CCN(Cc1ccc(C#N)cc1)C(=O)Cn1cnc(-c2nn[n-]n2)n1 ZINC000821586190 607208101 /nfs/dbraw/zinc/20/81/01/607208101.db2.gz NEHOPBFTFDYCRH-UHFFFAOYSA-N 0 1 380.416 -0.080 20 30 GBEDMN Cc1nc(-c2nn[nH]n2)c(N2CCN(C(=O)CN3CCO[C@H](C#N)C3)CC2)o1 ZINC000822422679 607451490 /nfs/dbraw/zinc/45/14/90/607451490.db2.gz BSNNAAUDCOOWSX-GFCCVEGCSA-N 0 1 387.404 -0.964 20 30 GBEDMN Cc1nc(-c2nn[nH]n2)c(N2CCN(C(=O)CN3CCO[C@@H](C#N)C3)CC2)o1 ZINC000822422687 607450966 /nfs/dbraw/zinc/45/09/66/607450966.db2.gz BSNNAAUDCOOWSX-LBPRGKRZSA-N 0 1 387.404 -0.964 20 30 GBEDMN Cc1nc(-c2nn[nH]n2)c(N2CCN(C(=O)CN3CCOC[C@H]3C#N)CC2)o1 ZINC000822423135 606091069 /nfs/dbraw/zinc/09/10/69/606091069.db2.gz HVISVRNSTYJXEK-GFCCVEGCSA-N 0 1 387.404 -0.964 20 30 GBEDMN Cc1nc(-c2nn[nH]n2)c(N2CCN(C(=O)CN3CCOC[C@@H]3C#N)CC2)o1 ZINC000822423136 606089808 /nfs/dbraw/zinc/08/98/08/606089808.db2.gz HVISVRNSTYJXEK-LBPRGKRZSA-N 0 1 387.404 -0.964 20 30 GBEDMN Cn1c(N)c(CN=Nc2oc(C(C)(C)C)nc2-c2nn[nH]n2)c(=O)n(C)c1=O ZINC000822601055 606619091 /nfs/dbraw/zinc/61/90/91/606619091.db2.gz SUJNAOOUXHATKU-UHFFFAOYSA-N 0 1 388.392 -0.422 20 30 GBEDMN N#C[C@@H](c1ccccc1)N1CCN(C(=O)Cn2cnc(-c3nn[nH]n3)n2)CC1 ZINC000822802003 606429145 /nfs/dbraw/zinc/42/91/45/606429145.db2.gz TZUZXGGZVJJMKM-AWEZNQCLSA-N 0 1 378.400 -0.133 20 30 GBEDMN N#C[C@H](c1ccccc1)N1CCN(C(=O)Cn2cnc(-c3nn[nH]n3)n2)CC1 ZINC000822802004 606429286 /nfs/dbraw/zinc/42/92/86/606429286.db2.gz TZUZXGGZVJJMKM-CQSZACIVSA-N 0 1 378.400 -0.133 20 30 GBEDMN N#C[C@H]1CN(C(=O)Cn2cnc(-c3nn[nH]n3)n2)CCN1Cc1ccccc1 ZINC000822806703 607217765 /nfs/dbraw/zinc/21/77/65/607217765.db2.gz RSHPYCXTMMQRJY-AWEZNQCLSA-N 0 1 378.400 -0.305 20 30 GBEDMN N#C[C@@H]1CN(C(=O)Cn2cnc(-c3nn[nH]n3)n2)CCN1Cc1ccccc1 ZINC000822806704 607217963 /nfs/dbraw/zinc/21/79/63/607217963.db2.gz RSHPYCXTMMQRJY-CQSZACIVSA-N 0 1 378.400 -0.305 20 30 GBEDMN N#Cc1c(-c2nn[nH]n2)nc(N)n1CC(=O)Nc1cc(-n2cnnn2)ccc1F ZINC000822815388 607157767 /nfs/dbraw/zinc/15/77/67/607157767.db2.gz QJUVTUYVARWNEX-UHFFFAOYSA-N 0 1 395.322 -0.729 20 30 GBEDMN N#Cc1ccc(CN2CCN(C(=O)Cn3cnc(-c4nn[nH]n4)n3)CC2)cc1 ZINC000822825279 607206095 /nfs/dbraw/zinc/20/60/95/607206095.db2.gz AQEYHPOGEXLDDS-UHFFFAOYSA-N 0 1 378.400 -0.326 20 30 GBEDMN N#Cc1ccc(N2CCN(C(=O)Cn3cnc(-c4nn[nH]n4)n3)CC2)c(F)c1 ZINC000822830260 607212825 /nfs/dbraw/zinc/21/28/25/607212825.db2.gz ZPJANPUJBVZHGK-UHFFFAOYSA-N 0 1 382.363 -0.182 20 30 GBEDMN N#Cc1ncn(CC(=O)N2CCN(c3oc(C4CC4)nc3-c3nn[nH]n3)CC2)n1 ZINC000822845806 607207575 /nfs/dbraw/zinc/20/75/75/607207575.db2.gz ICMDUFVJWMKLFB-UHFFFAOYSA-N 0 1 395.387 -0.456 20 30 GBEDMN N#Cc1nc(C2CC2)oc1N1CCN(C(=O)Cn2cnc(-c3nn[nH]n3)n2)CC1 ZINC000822846343 607207785 /nfs/dbraw/zinc/20/77/85/607207785.db2.gz YAILYTRQAAVRNS-UHFFFAOYSA-N 0 1 395.387 -0.456 20 30 GBEDMN C#CCNC(=O)CN1CCCN(C(=O)C[NH+]2CCC(NC(=O)[O-])CC2)CC1 ZINC000823455489 605701889 /nfs/dbraw/zinc/70/18/89/605701889.db2.gz CYUZBDAIOBKYOD-UHFFFAOYSA-N 0 1 379.461 -0.998 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[N@@H+]2CCC[C@H]([C@H](C)NC(=O)[O-])C2)c1=O ZINC000823521736 604020565 /nfs/dbraw/zinc/02/05/65/604020565.db2.gz HUMWVXLGRGRMKI-KBPBESRZSA-N 0 1 393.444 -0.131 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[N@H+]2CCC[C@H]([C@H](C)NC(=O)[O-])C2)c1=O ZINC000823521736 604020559 /nfs/dbraw/zinc/02/05/59/604020559.db2.gz HUMWVXLGRGRMKI-KBPBESRZSA-N 0 1 393.444 -0.131 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[N@@H+]2CCC[C@H]([C@@H](C)NC(=O)[O-])C2)c1=O ZINC000823521742 604020710 /nfs/dbraw/zinc/02/07/10/604020710.db2.gz HUMWVXLGRGRMKI-KGLIPLIRSA-N 0 1 393.444 -0.131 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[N@H+]2CCC[C@H]([C@@H](C)NC(=O)[O-])C2)c1=O ZINC000823521742 604020702 /nfs/dbraw/zinc/02/07/02/604020702.db2.gz HUMWVXLGRGRMKI-KGLIPLIRSA-N 0 1 393.444 -0.131 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[N@@H+]2CCC[C@@H]([C@H](C)NC(=O)[O-])C2)c1=O ZINC000823521744 604020748 /nfs/dbraw/zinc/02/07/48/604020748.db2.gz HUMWVXLGRGRMKI-UONOGXRCSA-N 0 1 393.444 -0.131 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[N@H+]2CCC[C@@H]([C@H](C)NC(=O)[O-])C2)c1=O ZINC000823521744 604020742 /nfs/dbraw/zinc/02/07/42/604020742.db2.gz HUMWVXLGRGRMKI-UONOGXRCSA-N 0 1 393.444 -0.131 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[N@@H+]2CCC[C@@H]([C@@H](C)NC(=O)[O-])C2)c1=O ZINC000823521746 604020685 /nfs/dbraw/zinc/02/06/85/604020685.db2.gz HUMWVXLGRGRMKI-ZIAGYGMSSA-N 0 1 393.444 -0.131 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[N@H+]2CCC[C@@H]([C@@H](C)NC(=O)[O-])C2)c1=O ZINC000823521746 604020680 /nfs/dbraw/zinc/02/06/80/604020680.db2.gz HUMWVXLGRGRMKI-ZIAGYGMSSA-N 0 1 393.444 -0.131 20 30 GBEDMN C#CCN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[nH]n2)CC1 ZINC000823849895 608442784 /nfs/dbraw/zinc/44/27/84/608442784.db2.gz BRMZFSTVUFFDAE-UHFFFAOYSA-N 0 1 377.386 -0.286 20 30 GBEDMN C=CCNC(=O)NC(=O)[C@@H](C)[N@@H+](C)CCCc1[nH]nc(N)c1-c1nn[n-]n1 ZINC000823925426 608035288 /nfs/dbraw/zinc/03/52/88/608035288.db2.gz KCQRIFSSIRXFNX-SECBINFHSA-N 0 1 376.425 -0.563 20 30 GBEDMN C=CCNC(=O)NC(=O)[C@@H](C)[N@H+](C)CCCc1[nH]nc(N)c1-c1nn[n-]n1 ZINC000823925426 608035287 /nfs/dbraw/zinc/03/52/87/608035287.db2.gz KCQRIFSSIRXFNX-SECBINFHSA-N 0 1 376.425 -0.563 20 30 GBEDMN C=CCNC(=O)NC(=O)[C@H](C)[N@@H+](C)CCCc1[nH]nc(N)c1-c1nn[n-]n1 ZINC000823925429 608035479 /nfs/dbraw/zinc/03/54/79/608035479.db2.gz KCQRIFSSIRXFNX-VIFPVBQESA-N 0 1 376.425 -0.563 20 30 GBEDMN C=CCNC(=O)NC(=O)[C@H](C)[N@H+](C)CCCc1[nH]nc(N)c1-c1nn[n-]n1 ZINC000823925429 608035478 /nfs/dbraw/zinc/03/54/78/608035478.db2.gz KCQRIFSSIRXFNX-VIFPVBQESA-N 0 1 376.425 -0.563 20 30 GBEDMN CC(C)[C@@H](C#N)N1CCN(C(=O)Cn2c(N)nc(-c3nn[nH]n3)c2C#N)CC1 ZINC000824184492 609513442 /nfs/dbraw/zinc/51/34/42/609513442.db2.gz GZPPJDDMHDFZCM-LLVKDONJSA-N 0 1 383.420 -0.791 20 30 GBEDMN CC(C)[C@H](C#N)N1CCN(C(=O)Cn2c(N)nc(-c3nn[nH]n3)c2C#N)CC1 ZINC000824184497 609513747 /nfs/dbraw/zinc/51/37/47/609513747.db2.gz GZPPJDDMHDFZCM-NSHDSACASA-N 0 1 383.420 -0.791 20 30 GBEDMN CC(C)Cn1c(N)c(C(=O)Cn2cnc(-c3nn[nH]n3)c2C#N)c(=O)[nH]c1=O ZINC000824280218 946641039 /nfs/dbraw/zinc/64/10/39/946641039.db2.gz HAJJODNRZCAMDS-UHFFFAOYSA-N 0 1 384.360 -0.682 20 30 GBEDMN CC1CCC2(CC1)NC(=O)N(NC(=O)Cn1cnc(-c3nn[nH]n3)c1C#N)C2=O ZINC000824919350 946994059 /nfs/dbraw/zinc/99/40/59/946994059.db2.gz UHQKVQZIOIUBRM-UHFFFAOYSA-N 0 1 398.387 -0.533 20 30 GBEDMN C[C@@H]1CN(c2nccnc2-c2nn[n-]n2)CC[N@H+]1CCC(=O)N(C)CCC#N ZINC000824999802 608204253 /nfs/dbraw/zinc/20/42/53/608204253.db2.gz KDWPKGZDJVNZGK-CYBMUJFWSA-N 0 1 384.448 -0.071 20 30 GBEDMN C[C@@H]1CN(c2nccnc2-c2nn[n-]n2)CC[N@@H+]1CCC(=O)N(C)CCC#N ZINC000824999802 608204251 /nfs/dbraw/zinc/20/42/51/608204251.db2.gz KDWPKGZDJVNZGK-CYBMUJFWSA-N 0 1 384.448 -0.071 20 30 GBEDMN C[C@@H]1CN(c2nccnc2-c2nnn[n-]2)CC[N@H+]1CCC(=O)N(C)CCC#N ZINC000824999802 608204249 /nfs/dbraw/zinc/20/42/49/608204249.db2.gz KDWPKGZDJVNZGK-CYBMUJFWSA-N 0 1 384.448 -0.071 20 30 GBEDMN C[C@@H]1CN(c2nccnc2-c2nnn[n-]2)CC[N@@H+]1CCC(=O)N(C)CCC#N ZINC000824999802 608204248 /nfs/dbraw/zinc/20/42/48/608204248.db2.gz KDWPKGZDJVNZGK-CYBMUJFWSA-N 0 1 384.448 -0.071 20 30 GBEDMN C[C@H]1CN(c2nccnc2-c2nn[n-]n2)CC[N@H+]1CCC(=O)N(C)CCC#N ZINC000824999803 608204264 /nfs/dbraw/zinc/20/42/64/608204264.db2.gz KDWPKGZDJVNZGK-ZDUSSCGKSA-N 0 1 384.448 -0.071 20 30 GBEDMN C[C@H]1CN(c2nccnc2-c2nn[n-]n2)CC[N@@H+]1CCC(=O)N(C)CCC#N ZINC000824999803 608204262 /nfs/dbraw/zinc/20/42/62/608204262.db2.gz KDWPKGZDJVNZGK-ZDUSSCGKSA-N 0 1 384.448 -0.071 20 30 GBEDMN C[C@H]1CN(c2nccnc2-c2nnn[n-]2)CC[N@H+]1CCC(=O)N(C)CCC#N ZINC000824999803 608204261 /nfs/dbraw/zinc/20/42/61/608204261.db2.gz KDWPKGZDJVNZGK-ZDUSSCGKSA-N 0 1 384.448 -0.071 20 30 GBEDMN C[C@H]1CN(c2nccnc2-c2nnn[n-]2)CC[N@@H+]1CCC(=O)N(C)CCC#N ZINC000824999803 608204259 /nfs/dbraw/zinc/20/42/59/608204259.db2.gz KDWPKGZDJVNZGK-ZDUSSCGKSA-N 0 1 384.448 -0.071 20 30 GBEDMN CCCCN(C(=O)Cn1cnc(-c2nn[nH]n2)c1C#N)[C@@H]1CCS(=O)(=O)C1 ZINC000825281697 947141596 /nfs/dbraw/zinc/14/15/96/947141596.db2.gz JDSYMVBGFVRCHJ-LLVKDONJSA-N 0 1 392.445 -0.249 20 30 GBEDMN CCCCN(C(=O)Cn1cnc(-c2nn[nH]n2)c1C#N)[C@H]1CCS(=O)(=O)C1 ZINC000825281701 947141976 /nfs/dbraw/zinc/14/19/76/947141976.db2.gz JDSYMVBGFVRCHJ-NSHDSACASA-N 0 1 392.445 -0.249 20 30 GBEDMN CCCCn1c2nc(Cn3cnc(-c4nn[nH]n4)c3C#N)n(C)c2c(=O)[nH]c1=O ZINC000825296274 947146994 /nfs/dbraw/zinc/14/69/94/947146994.db2.gz BHXWKPMZCNEHQV-UHFFFAOYSA-N 0 1 395.387 -0.068 20 30 GBEDMN COC(=O)CN(CC#N)S(=O)(=O)c1cccc([N+](=O)[O-])c1-c1nn[nH]n1 ZINC000826138352 607619764 /nfs/dbraw/zinc/61/97/64/607619764.db2.gz QVQJXEXGMYXCRT-UHFFFAOYSA-N 0 1 381.330 -0.538 20 30 GBEDMN COc1ccccc1N(CCC(N)=O)C(=O)Cn1cnc(-c2nn[nH]n2)c1C#N ZINC000826220199 947652890 /nfs/dbraw/zinc/65/28/90/947652890.db2.gz FWEJNJWJGNSBAB-UHFFFAOYSA-N 0 1 395.383 -0.148 20 30 GBEDMN Cn1c(N)c(C=[NH+][N-]c2cc(-c3nn[nH]n3)cc(Cl)n2)c(=O)n(C)c1=O ZINC000826355726 608539636 /nfs/dbraw/zinc/53/96/36/608539636.db2.gz LAJRUDLUCIYROP-UHFFFAOYSA-N 0 1 376.768 -0.659 20 30 GBEDMN N#C[C@H](c1cccs1)N1CCN(C(=O)Cn2cnc(-c3nn[nH]n3)n2)CC1 ZINC000826379758 609513893 /nfs/dbraw/zinc/51/38/93/609513893.db2.gz AKVPYHSPQKCEJC-LLVKDONJSA-N 0 1 384.429 -0.071 20 30 GBEDMN N#C[C@@H](c1cccs1)N1CCN(C(=O)Cn2cnc(-c3nn[nH]n3)n2)CC1 ZINC000826379759 609513592 /nfs/dbraw/zinc/51/35/92/609513592.db2.gz AKVPYHSPQKCEJC-NSHDSACASA-N 0 1 384.429 -0.071 20 30 GBEDMN N#CCN1CCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2-c2nn[nH]n2)CC1 ZINC000826381819 607603347 /nfs/dbraw/zinc/60/33/47/607603347.db2.gz AGEZECSIUOVXFV-UHFFFAOYSA-N 0 1 378.374 -0.395 20 30 GBEDMN N#Cc1c(-c2nn[nH]n2)nc(N)n1CC(=O)N1CCN(Cc2ccco2)CC1 ZINC000826382371 609176986 /nfs/dbraw/zinc/17/69/86/609176986.db2.gz BCOIRLMNIZSQDM-UHFFFAOYSA-N 0 1 382.388 -0.546 20 30 GBEDMN N#Cc1c(-c2nn[nH]n2)nc(N)n1CC(=O)NCCCN1CCCCCC1=O ZINC000826382386 609174634 /nfs/dbraw/zinc/17/46/34/609174634.db2.gz BSRWWBNSDNNPPX-UHFFFAOYSA-N 0 1 386.420 -0.574 20 30 GBEDMN N#Cc1c(-c2nn[nH]n2)nc(N)n1CC(=O)NCCN1CCc2ccccc21 ZINC000826382646 609174911 /nfs/dbraw/zinc/17/49/11/609174911.db2.gz ONFISXWOEZESJR-UHFFFAOYSA-N 0 1 378.400 -0.304 20 30 GBEDMN N#Cc1c(-c2nn[nH]n2)nc(N)n1CCS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000826382822 609488689 /nfs/dbraw/zinc/48/86/89/609488689.db2.gz WTENIUTZFLZOJJ-UHFFFAOYSA-N 0 1 389.357 -0.101 20 30 GBEDMN N#Cc1c(-c2nn[nH]n2)nc(N)n1CC(=O)N1CCN(Cc2ccsc2)CC1 ZINC000826382881 609174769 /nfs/dbraw/zinc/17/47/69/609174769.db2.gz YXCSKVCDJGVHFY-UHFFFAOYSA-N 0 1 398.456 -0.077 20 30 GBEDMN N#Cc1c(-c2nn[nH]n2)ncn1Cn1nnc2c(cnn2-c2ccccc2)c1=O ZINC000826383194 948183043 /nfs/dbraw/zinc/18/30/43/948183043.db2.gz OLZXCBZDVGBTOZ-UHFFFAOYSA-N 0 1 386.339 -0.269 20 30 GBEDMN N#Cc1c(-c2nn[nH]n2)ncn1CC(=O)N(CCC(N)=O)Cc1ccccc1 ZINC000826383392 948182693 /nfs/dbraw/zinc/18/26/93/948182693.db2.gz YNSJMKFJZPLCAV-UHFFFAOYSA-N 0 1 379.384 -0.161 20 30 GBEDMN N#Cc1ccc(N2CCC[C@@H](NC(=O)Cn3cnc(-c4nn[nH]n4)n3)C2=O)cc1 ZINC000826385690 609265457 /nfs/dbraw/zinc/26/54/57/609265457.db2.gz XCIBAXHEXOBKAY-CYBMUJFWSA-N 0 1 392.383 -0.358 20 30 GBEDMN N#Cc1ccc(N2CCC[C@H](NC(=O)Cn3cnc(-c4nn[nH]n4)n3)C2=O)cc1 ZINC000826385691 609265784 /nfs/dbraw/zinc/26/57/84/609265784.db2.gz XCIBAXHEXOBKAY-ZDUSSCGKSA-N 0 1 392.383 -0.358 20 30 GBEDMN N#C[C@@H]1CN(C(=O)[O-])CCN1C(=O)CC[NH+]1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000831082583 604071410 /nfs/dbraw/zinc/07/14/10/604071410.db2.gz OGAPRFUXNQSFDR-CABCVRRESA-N 0 1 393.444 -0.586 20 30 GBEDMN N#C[C@H]1CN(C(=O)[O-])CCN1C(=O)CC[NH+]1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000831082584 604071286 /nfs/dbraw/zinc/07/12/86/604071286.db2.gz OGAPRFUXNQSFDR-GJZGRUSLSA-N 0 1 393.444 -0.586 20 30 GBEDMN N#C[C@@H]1CN(C(=O)[O-])CCN1C(=O)CC[NH+]1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000831082585 604071449 /nfs/dbraw/zinc/07/14/49/604071449.db2.gz OGAPRFUXNQSFDR-HUUCEWRRSA-N 0 1 393.444 -0.586 20 30 GBEDMN N#C[C@H]1CN(C(=O)[O-])CCN1C(=O)CC[NH+]1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000831082586 604071420 /nfs/dbraw/zinc/07/14/20/604071420.db2.gz OGAPRFUXNQSFDR-LSDHHAIUSA-N 0 1 393.444 -0.586 20 30 GBEDMN N#CCCn1ccc(NC(=O)C(=O)NCCC[NH+]2CCN(C(=O)[O-])CC2)n1 ZINC000831097695 604148199 /nfs/dbraw/zinc/14/81/99/604148199.db2.gz QPYDLMKTABPXCT-UHFFFAOYSA-N 0 1 377.405 -0.463 20 30 GBEDMN C#CCNS(=O)(=O)N1CCN(C(=O)c2n[nH]c(C)c2Br)CC1 ZINC000831556175 638025167 /nfs/dbraw/zinc/02/51/67/638025167.db2.gz JMDNJSQYBBNKGZ-UHFFFAOYSA-N 0 1 390.263 -0.294 20 30 GBEDMN C#CCNS(=O)(=O)N1CCN(C(=O)CSc2n[nH]c(=S)s2)CC1 ZINC000831564758 638025219 /nfs/dbraw/zinc/02/52/19/638025219.db2.gz GLRHOJTXEPAQLG-UHFFFAOYSA-N 0 1 393.541 -0.469 20 30 GBEDMN C#CCNS(=O)(=O)N1CCN(C(=O)c2c(C)n[nH]c2C(F)(F)F)CC1 ZINC000831565558 638025672 /nfs/dbraw/zinc/02/56/72/638025672.db2.gz VTSIKANKRLQBPS-UHFFFAOYSA-N 0 1 379.364 -0.038 20 30 GBEDMN C#CCNS(=O)(=O)N1CCN(C(=O)c2cc(Br)[nH]n2)CC1 ZINC000831574683 638025634 /nfs/dbraw/zinc/02/56/34/638025634.db2.gz MLCAHYYYNSMFQE-UHFFFAOYSA-N 0 1 376.236 -0.602 20 30 GBEDMN C[C@@H]1C[N@@H+](CCC(=O)[O-])CCN1C(=O)NCCNC(=O)C1N=CC=CC1=O ZINC000833626299 605139642 /nfs/dbraw/zinc/13/96/42/605139642.db2.gz PPPWIYJDOGFOOW-IUDBQGPFSA-N 0 1 379.417 -0.297 20 30 GBEDMN C[C@@H]1C[N@@H+](CCC(=O)[O-])CCN1C(=O)NCCNC(=O)C1N=CC=CC1=O ZINC000833626304 605139131 /nfs/dbraw/zinc/13/91/31/605139131.db2.gz PPPWIYJDOGFOOW-KXEGMRRWSA-N 0 1 379.417 -0.297 20 30 GBEDMN C[C@H]1C[N@@H+](CCC(=O)[O-])CCN1C(=O)NCCNC(=O)C1N=CC=CC1=O ZINC000833626306 605139302 /nfs/dbraw/zinc/13/93/02/605139302.db2.gz PPPWIYJDOGFOOW-SUQMRRJOSA-N 0 1 379.417 -0.297 20 30 GBEDMN C[C@H]1C[N@@H+](CCC(=O)[O-])CCN1C(=O)NCCNC(=O)C1N=CC=CC1=O ZINC000833626309 605138939 /nfs/dbraw/zinc/13/89/39/605138939.db2.gz PPPWIYJDOGFOOW-VVLLMFOMSA-N 0 1 379.417 -0.297 20 30 GBEDMN Cn1nc(Br)c2c1ncn(CC(=O)N[C@@H]1CNC[C@H]1C#N)c2=O ZINC000834493212 638030756 /nfs/dbraw/zinc/03/07/56/638030756.db2.gz BUFDMDGHLCEIQI-HTQZYQBOSA-N 0 1 380.206 -0.880 20 30 GBEDMN Cn1nc(Br)c2c1ncn(CC(=O)N[C@@H]1CNC[C@@H]1C#N)c2=O ZINC000834493213 638030953 /nfs/dbraw/zinc/03/09/53/638030953.db2.gz BUFDMDGHLCEIQI-JGVFFNPUSA-N 0 1 380.206 -0.880 20 30 GBEDMN Cn1nc(Br)c2c1ncn(CC(=O)N[C@H]1CNC[C@H]1C#N)c2=O ZINC000834493214 638030890 /nfs/dbraw/zinc/03/08/90/638030890.db2.gz BUFDMDGHLCEIQI-SFYZADRCSA-N 0 1 380.206 -0.880 20 30 GBEDMN Cn1nc(Br)c2c1ncn(CC(=O)N[C@H]1CNC[C@@H]1C#N)c2=O ZINC000834493215 638030794 /nfs/dbraw/zinc/03/07/94/638030794.db2.gz BUFDMDGHLCEIQI-YUMQZZPRSA-N 0 1 380.206 -0.880 20 30 GBEDMN N#C[C@@H]1CNC[C@H]1NC(=O)CSCCOc1ccc(S(N)(=O)=O)cc1 ZINC000843460553 638050388 /nfs/dbraw/zinc/05/03/88/638050388.db2.gz HUHMTTSLLALVID-BXUZGUMPSA-N 0 1 384.483 -0.326 20 30 GBEDMN N#C[C@H]1CNC[C@@H]1NC(=O)CSCCOc1ccc(S(N)(=O)=O)cc1 ZINC000843460558 638050230 /nfs/dbraw/zinc/05/02/30/638050230.db2.gz HUHMTTSLLALVID-FZMZJTMJSA-N 0 1 384.483 -0.326 20 30 GBEDMN N#C[C@@H]1CNC[C@@H]1NC(=O)CSCCOc1ccc(S(N)(=O)=O)cc1 ZINC000843460561 638050410 /nfs/dbraw/zinc/05/04/10/638050410.db2.gz HUHMTTSLLALVID-RISCZKNCSA-N 0 1 384.483 -0.326 20 30 GBEDMN N#C[C@H]1CNC[C@H]1NC(=O)CSCCOc1ccc(S(N)(=O)=O)cc1 ZINC000843460563 638050137 /nfs/dbraw/zinc/05/01/37/638050137.db2.gz HUHMTTSLLALVID-SMDDNHRTSA-N 0 1 384.483 -0.326 20 30 GBEDMN N#C[C@@H]1CNC[C@H]1NC(=O)CNS(=O)(=O)c1cccc(Br)c1 ZINC000843461668 638050374 /nfs/dbraw/zinc/05/03/74/638050374.db2.gz WCWQYEHXNWZLAO-BXKDBHETSA-N 0 1 387.259 -0.045 20 30 GBEDMN N#C[C@H]1CNC[C@@H]1NC(=O)CNS(=O)(=O)c1cccc(Br)c1 ZINC000843461671 638050399 /nfs/dbraw/zinc/05/03/99/638050399.db2.gz WCWQYEHXNWZLAO-CABZTGNLSA-N 0 1 387.259 -0.045 20 30 GBEDMN N#C[C@H]1CNC[C@H]1NC(=O)CNS(=O)(=O)c1cccc(Br)c1 ZINC000843461677 638050273 /nfs/dbraw/zinc/05/02/73/638050273.db2.gz WCWQYEHXNWZLAO-JOYOIKCWSA-N 0 1 387.259 -0.045 20 30 GBEDMN N#C[C@@H]1CNC[C@@H]1NC(=O)CNS(=O)(=O)c1cccc(Br)c1 ZINC000843461679 638050087 /nfs/dbraw/zinc/05/00/87/638050087.db2.gz WCWQYEHXNWZLAO-SKDRFNHKSA-N 0 1 387.259 -0.045 20 30 GBEDMN N#C[C@@H]1CNC[C@H]1NC(=O)CNS(=O)(=O)c1ccc(Br)cc1 ZINC000843461863 638050359 /nfs/dbraw/zinc/05/03/59/638050359.db2.gz XQTXEXFTMGEPSH-BXKDBHETSA-N 0 1 387.259 -0.045 20 30 GBEDMN N#C[C@H]1CNC[C@@H]1NC(=O)CNS(=O)(=O)c1ccc(Br)cc1 ZINC000843461865 638050212 /nfs/dbraw/zinc/05/02/12/638050212.db2.gz XQTXEXFTMGEPSH-CABZTGNLSA-N 0 1 387.259 -0.045 20 30 GBEDMN N#C[C@H]1CNC[C@H]1NC(=O)CNS(=O)(=O)c1ccc(Br)cc1 ZINC000843461866 638050262 /nfs/dbraw/zinc/05/02/62/638050262.db2.gz XQTXEXFTMGEPSH-JOYOIKCWSA-N 0 1 387.259 -0.045 20 30 GBEDMN N#C[C@@H]1CNC[C@@H]1NC(=O)CNS(=O)(=O)c1ccc(Br)cc1 ZINC000843461867 638050366 /nfs/dbraw/zinc/05/03/66/638050366.db2.gz XQTXEXFTMGEPSH-SKDRFNHKSA-N 0 1 387.259 -0.045 20 30 GBEDMN C[C@@H]1[C@H](NC(=O)C(F)(F)F)CCCN1S(=O)(=O)N1CCO[C@H](C#N)C1 ZINC000848506273 638083307 /nfs/dbraw/zinc/08/33/07/638083307.db2.gz AKMBVQYRPAHIAE-GMTAPVOTSA-N 0 1 384.380 -0.013 20 30 GBEDMN C[C@@H]1[C@H](NC(=O)C(F)(F)F)CCCN1S(=O)(=O)N1CCO[C@@H](C#N)C1 ZINC000848506277 638083371 /nfs/dbraw/zinc/08/33/71/638083371.db2.gz AKMBVQYRPAHIAE-OUAUKWLOSA-N 0 1 384.380 -0.013 20 30 GBEDMN C#CCN(CC#N)S(=O)(=O)c1ccc(S(=O)(=O)NCCN(C)C)cc1 ZINC000848943629 638088030 /nfs/dbraw/zinc/08/80/30/638088030.db2.gz SEGDJWKQAZRCPT-UHFFFAOYSA-N 0 1 384.483 -0.326 20 30 GBEDMN C#CCN(CC#N)S(=O)(=O)CCCS(=O)(=O)N1C[C@H]2CCN(C)[C@H]2C1 ZINC000848956813 638090758 /nfs/dbraw/zinc/09/07/58/638090758.db2.gz CBOFDXZVFADTJQ-CABCVRRESA-N 0 1 388.515 -0.869 20 30 GBEDMN C#CCN(CC#N)S(=O)(=O)CCCS(=O)(=O)N1CCCc2[nH]ncc21 ZINC000848958975 638096242 /nfs/dbraw/zinc/09/62/42/638096242.db2.gz QDYBCBRCSQODIJ-UHFFFAOYSA-N 0 1 385.471 -0.329 20 30 GBEDMN C#C[C@@H](C)N(C)S(=O)(=O)CCCS(=O)(=O)Nc1cncc(OC)n1 ZINC000848959139 638097045 /nfs/dbraw/zinc/09/70/45/638097045.db2.gz BCAGKUMYLXNYRK-LLVKDONJSA-N 0 1 376.460 -0.100 20 30 GBEDMN C#C[C@H](C)N(C)S(=O)(=O)CCCS(=O)(=O)Nc1cncc(OC)n1 ZINC000848959140 638097023 /nfs/dbraw/zinc/09/70/23/638097023.db2.gz BCAGKUMYLXNYRK-NSHDSACASA-N 0 1 376.460 -0.100 20 30 GBEDMN C#C[C@@H](C)N(C)S(=O)(=O)CCCS(=O)(=O)Nc1nc(SC)n[nH]1 ZINC000848960457 638101397 /nfs/dbraw/zinc/10/13/97/638101397.db2.gz BGYPSIDLYPGTAX-SECBINFHSA-N 0 1 381.505 -0.058 20 30 GBEDMN C#C[C@H](C)N(C)S(=O)(=O)CCCS(=O)(=O)Nc1nc(SC)n[nH]1 ZINC000848960459 638101478 /nfs/dbraw/zinc/10/14/78/638101478.db2.gz BGYPSIDLYPGTAX-VIFPVBQESA-N 0 1 381.505 -0.058 20 30 GBEDMN C#C[C@@H](C)N(C)S(=O)(=O)CCCS(=O)(=O)Nc1cc(OC)ncn1 ZINC000848961265 638103227 /nfs/dbraw/zinc/10/32/27/638103227.db2.gz SKWALOSZMWKBQB-LLVKDONJSA-N 0 1 376.460 -0.100 20 30 GBEDMN C#C[C@H](C)N(C)S(=O)(=O)CCCS(=O)(=O)Nc1cc(OC)ncn1 ZINC000848961267 638103060 /nfs/dbraw/zinc/10/30/60/638103060.db2.gz SKWALOSZMWKBQB-NSHDSACASA-N 0 1 376.460 -0.100 20 30 GBEDMN C#C[C@@H](C)N(C)S(=O)(=O)CCCS(=O)(=O)Nc1cc(N(C)C)ncn1 ZINC000848961321 638103119 /nfs/dbraw/zinc/10/31/19/638103119.db2.gz URIMLDFLUDVPPG-GFCCVEGCSA-N 0 1 389.503 -0.042 20 30 GBEDMN C#C[C@H](C)N(C)S(=O)(=O)CCCS(=O)(=O)Nc1cc(N(C)C)ncn1 ZINC000848961322 638103087 /nfs/dbraw/zinc/10/30/87/638103087.db2.gz URIMLDFLUDVPPG-LBPRGKRZSA-N 0 1 389.503 -0.042 20 30 GBEDMN C#CCN(C)S(=O)(=O)CCCS(=O)(=O)Nc1cc(N(C)C)ncn1 ZINC000848961907 638104067 /nfs/dbraw/zinc/10/40/67/638104067.db2.gz SZLSHCUCIOBHRT-UHFFFAOYSA-N 0 1 375.476 -0.431 20 30 GBEDMN C#CCN1CCN(S(=O)(=O)CCCS(=O)(=O)Nc2ccn(C)n2)CC1 ZINC000848962629 638105938 /nfs/dbraw/zinc/10/59/38/638105938.db2.gz JYYPLXRSZPOIMA-UHFFFAOYSA-N 0 1 389.503 -0.868 20 30 GBEDMN C#C[C@@H](NS(=O)(=O)CCCS(=O)(=O)Nc1ccn(C)n1)[C@H]1CCCO1 ZINC000848963890 638110804 /nfs/dbraw/zinc/11/08/04/638110804.db2.gz GBNDSFQGAGKFTP-CHWSQXEVSA-N 0 1 390.487 -0.348 20 30 GBEDMN C#C[C@@H](NS(=O)(=O)CCCS(=O)(=O)Nc1ccn(C)n1)[C@@H]1CCCO1 ZINC000848963891 638110987 /nfs/dbraw/zinc/11/09/87/638110987.db2.gz GBNDSFQGAGKFTP-OLZOCXBDSA-N 0 1 390.487 -0.348 20 30 GBEDMN C#C[C@H](NS(=O)(=O)CCCS(=O)(=O)Nc1ccn(C)n1)[C@H]1CCCO1 ZINC000848963892 638110928 /nfs/dbraw/zinc/11/09/28/638110928.db2.gz GBNDSFQGAGKFTP-QWHCGFSZSA-N 0 1 390.487 -0.348 20 30 GBEDMN C#C[C@H](NS(=O)(=O)CCCS(=O)(=O)Nc1ccn(C)n1)[C@@H]1CCCO1 ZINC000848963893 638110764 /nfs/dbraw/zinc/11/07/64/638110764.db2.gz GBNDSFQGAGKFTP-STQMWFEESA-N 0 1 390.487 -0.348 20 30 GBEDMN C#C[C@@H](C)NS(=O)(=O)CCCS(=O)(=O)Nc1cc(N(C)C)ncn1 ZINC000848965212 638113933 /nfs/dbraw/zinc/11/39/33/638113933.db2.gz LCIYFZMFFQTZAT-LLVKDONJSA-N 0 1 375.476 -0.385 20 30 GBEDMN C#C[C@H](C)NS(=O)(=O)CCCS(=O)(=O)Nc1cc(N(C)C)ncn1 ZINC000848965213 638113818 /nfs/dbraw/zinc/11/38/18/638113818.db2.gz LCIYFZMFFQTZAT-NSHDSACASA-N 0 1 375.476 -0.385 20 30 GBEDMN C#CCNS(=O)(=O)CCCS(=O)(=O)Nc1cncc(N2CCCC2)n1 ZINC000848966815 638118523 /nfs/dbraw/zinc/11/85/23/638118523.db2.gz CKKPRXGCEPNTGE-UHFFFAOYSA-N 0 1 387.487 -0.239 20 30 GBEDMN C#CCNS(=O)(=O)CCCS(=O)(=O)Nc1cc([C@H]2CCCO2)[nH]n1 ZINC000848967065 638118457 /nfs/dbraw/zinc/11/84/57/638118457.db2.gz OATVZPRWVLNTTA-GFCCVEGCSA-N 0 1 376.460 -0.054 20 30 GBEDMN C#CCNS(=O)(=O)CCCS(=O)(=O)Nc1cc([C@@H]2CCCO2)[nH]n1 ZINC000848967066 638118539 /nfs/dbraw/zinc/11/85/39/638118539.db2.gz OATVZPRWVLNTTA-LBPRGKRZSA-N 0 1 376.460 -0.054 20 30 GBEDMN C#CCNS(=O)(=O)CCCS(=O)(=O)Nc1cc([C@@H]2CCCOC2)[nH]n1 ZINC000848967151 638119403 /nfs/dbraw/zinc/11/94/03/638119403.db2.gz RSYKNCQVYIKRQW-GFCCVEGCSA-N 0 1 390.487 -0.012 20 30 GBEDMN C#CCNS(=O)(=O)CCCS(=O)(=O)Nc1cc([C@H]2CCCOC2)[nH]n1 ZINC000848967152 638119249 /nfs/dbraw/zinc/11/92/49/638119249.db2.gz RSYKNCQVYIKRQW-LBPRGKRZSA-N 0 1 390.487 -0.012 20 30 GBEDMN C#CCNS(=O)(=O)CCCS(=O)(=O)Nc1cnc(Br)cn1 ZINC000848967317 638119415 /nfs/dbraw/zinc/11/94/15/638119415.db2.gz XLTJMKACZVODNP-UHFFFAOYSA-N 0 1 397.276 -0.077 20 30 GBEDMN C#CCNS(=O)(=O)CCCS(=O)(=O)Nc1cc(C2CCOCC2)[nH]n1 ZINC000848967354 638119523 /nfs/dbraw/zinc/11/95/23/638119523.db2.gz YMIWNSWYZKGFOX-UHFFFAOYSA-N 0 1 390.487 -0.012 20 30 GBEDMN C#CCNS(=O)(=O)N1CCN(C[C@H](O)P(=O)(OCC)OCC)CC1 ZINC000851872696 638155530 /nfs/dbraw/zinc/15/55/30/638155530.db2.gz JJZLVEXWQHUCMC-CYBMUJFWSA-N 0 1 383.407 -0.344 20 30 GBEDMN C#CCNS(=O)(=O)N1CCN(C[C@@H](O)P(=O)(OCC)OCC)CC1 ZINC000851872697 638155711 /nfs/dbraw/zinc/15/57/11/638155711.db2.gz JJZLVEXWQHUCMC-ZDUSSCGKSA-N 0 1 383.407 -0.344 20 30 GBEDMN C[C@@H]1CCN(S(=O)(=O)N2CCO[C@H](C#N)C2)C[C@@H]1NC(=O)C(F)(F)F ZINC000851882889 638155549 /nfs/dbraw/zinc/15/55/49/638155549.db2.gz JWDIHXGHEYKPIN-MXWKQRLJSA-N 0 1 384.380 -0.156 20 30 GBEDMN C[C@@H]1CCN(S(=O)(=O)N2CCO[C@@H](C#N)C2)C[C@@H]1NC(=O)C(F)(F)F ZINC000851882890 638155564 /nfs/dbraw/zinc/15/55/64/638155564.db2.gz JWDIHXGHEYKPIN-VWYCJHECSA-N 0 1 384.380 -0.156 20 30 GBEDMN C#CCN1CCC(C(=O)N2CCN(S(=O)(=O)N=S(C)(C)=O)CC2)CC1 ZINC000854833838 638190351 /nfs/dbraw/zinc/19/03/51/638190351.db2.gz NOPOXMHISWSZJY-UHFFFAOYSA-N 0 1 390.531 -0.552 20 30 GBEDMN C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(C)CCN(C)CC1 ZINC000888989328 1072469424 /nfs/dbraw/zinc/46/94/24/1072469424.db2.gz GHNWGSQFHISEOS-HNNXBMFYSA-N 0 1 393.513 -0.069 20 30 GBEDMN C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)N1CCN(C)CCN(C)CC1 ZINC000888989329 1072469343 /nfs/dbraw/zinc/46/93/43/1072469343.db2.gz GHNWGSQFHISEOS-OAHLLOKOSA-N 0 1 393.513 -0.069 20 30 GBEDMN C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(C)CCN(C)CC1 ZINC000888989755 1072470828 /nfs/dbraw/zinc/47/08/28/1072470828.db2.gz YERVYTZANSUELY-HNNXBMFYSA-N 0 1 393.513 -0.069 20 30 GBEDMN C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CCN(C)CCN(C)CC1 ZINC000888989756 1072470627 /nfs/dbraw/zinc/47/06/27/1072470627.db2.gz YERVYTZANSUELY-OAHLLOKOSA-N 0 1 393.513 -0.069 20 30 GBEDMN CN1CCN(C)CCN(C(=O)C/N=C2/NS(=O)(=O)c3ccccc32)CC1 ZINC000888997041 1072222669 /nfs/dbraw/zinc/22/26/69/1072222669.db2.gz QLRPEVJBEOHXSC-UHFFFAOYSA-N 0 1 379.486 -0.569 20 30 GBEDMN C#CCNS(=O)(=O)c1ccc(C(=O)N2CCN(C)CCN(C)CC2)cc1 ZINC000888997212 1072233827 /nfs/dbraw/zinc/23/38/27/1072233827.db2.gz YSWAJSCASRVYFB-UHFFFAOYSA-N 0 1 378.498 -0.083 20 30 GBEDMN C=CCNC(=O)CN1CCN(C(=O)N2CCc3sc(CN)nc3C2)CC1 ZINC000892883232 1073151243 /nfs/dbraw/zinc/15/12/43/1073151243.db2.gz URWWVFWCQNUPQZ-UHFFFAOYSA-N 0 1 378.502 0.000 20 30 GBEDMN C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)[C@@H]2CN(C)CCN2C)cc1 ZINC000896575405 1073350866 /nfs/dbraw/zinc/35/08/66/1073350866.db2.gz PMEXPDCHYUAQFQ-PBHICJAKSA-N 0 1 378.498 -0.038 20 30 GBEDMN C#CCNS(=O)(=O)c1ccc(C(=O)N[C@H](C)[C@H]2CN(C)CCN2C)cc1 ZINC000896575406 1073351676 /nfs/dbraw/zinc/35/16/76/1073351676.db2.gz PMEXPDCHYUAQFQ-RHSMWYFYSA-N 0 1 378.498 -0.038 20 30 GBEDMN C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)[C@H]2CN(C)CCN2C)cc1 ZINC000896575407 1073351523 /nfs/dbraw/zinc/35/15/23/1073351523.db2.gz PMEXPDCHYUAQFQ-WMLDXEAASA-N 0 1 378.498 -0.038 20 30 GBEDMN C#CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](C)[C@@H]2CN(C)CCN2C)cc1 ZINC000896575408 1073351654 /nfs/dbraw/zinc/35/16/54/1073351654.db2.gz PMEXPDCHYUAQFQ-YOEHRIQHSA-N 0 1 378.498 -0.038 20 30 GBEDMN C[C@H](NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)[C@H]1CN(C)CCN1C ZINC000896577608 1073352485 /nfs/dbraw/zinc/35/24/85/1073352485.db2.gz QDHQXQSECVSSGJ-DZGCQCFKSA-N 0 1 393.513 -0.134 20 30 GBEDMN C[C@H](NC(=O)CC/N=C1/NS(=O)(=O)c2ccccc21)[C@@H]1CN(C)CCN1C ZINC000896577612 1073352212 /nfs/dbraw/zinc/35/22/12/1073352212.db2.gz QDHQXQSECVSSGJ-ZFWWWQNUSA-N 0 1 393.513 -0.134 20 30 GBEDMN C[C@H](NC(=O)C/N=C1/NS(=O)(=O)c2ccccc21)[C@H]1CN(C)CCN1C ZINC000896582297 1073356063 /nfs/dbraw/zinc/35/60/63/1073356063.db2.gz RJILYFHGYDDFKK-GXTWGEPZSA-N 0 1 379.486 -0.524 20 30 GBEDMN C[C@H](NC(=O)C/N=C1/NS(=O)(=O)c2ccccc21)[C@@H]1CN(C)CCN1C ZINC000896582298 1073356162 /nfs/dbraw/zinc/35/61/62/1073356162.db2.gz RJILYFHGYDDFKK-JSGCOSHPSA-N 0 1 379.486 -0.524 20 30 GBEDMN C#CCNS(=O)(=O)N1CCN(C(=O)NCc2cc(N(C)C)ccn2)CC1 ZINC000896590719 1073356659 /nfs/dbraw/zinc/35/66/59/1073356659.db2.gz CVRDUYFYSWPMGW-UHFFFAOYSA-N 0 1 380.474 -0.558 20 30 GBEDMN CN(C)CC#CCNC(=O)Cc1ccc(S(=O)(=O)N2CCOCC2)s1 ZINC000913514339 637477693 /nfs/dbraw/zinc/47/76/93/637477693.db2.gz MVBCWIGPCGXKGA-UHFFFAOYSA-N 0 1 385.511 -0.007 20 30 GBEDMN C#CCNS(=O)(=O)N1CCN(C(=O)c2n[nH]c(C)c2C(F)(F)F)CC1 ZINC000913789114 637503424 /nfs/dbraw/zinc/50/34/24/637503424.db2.gz XILWDASMEBIRKM-UHFFFAOYSA-N 0 1 379.364 -0.038 20 30 GBEDMN C#CCN(C1CCN(C)CC1)S(=O)(=O)C[C@H]1CCN(S(C)(=O)=O)C1 ZINC000922024004 637598311 /nfs/dbraw/zinc/59/83/11/637598311.db2.gz FMQSSBUUJQZETR-AWEZNQCLSA-N 0 1 377.532 -0.373 20 30 GBEDMN C#CCN(C1CCN(C)CC1)S(=O)(=O)C[C@@H]1CCN(S(C)(=O)=O)C1 ZINC000922024009 637598381 /nfs/dbraw/zinc/59/83/81/637598381.db2.gz FMQSSBUUJQZETR-CQSZACIVSA-N 0 1 377.532 -0.373 20 30 GBEDMN C#CCN1CCC(C(=O)N2C[C@@H](NC(=O)[C@]34CCC[C@H]3OCC4)[C@@H](O)C2)CC1 ZINC000969291168 1072159218 /nfs/dbraw/zinc/15/92/18/1072159218.db2.gz YXIAFPIXAIWCFC-IIMDRIAPSA-N 0 1 389.496 -0.021 20 30 GBEDMN C#CCN1CCC(C(=O)N2C[C@@H](NC(=O)[C@@H]3OC[C@@H]4CCC[C@@H]43)[C@@H](O)C2)CC1 ZINC000969318708 1072165876 /nfs/dbraw/zinc/16/58/76/1072165876.db2.gz SIBIHKDHRMQDAA-QXCZDIPSSA-N 0 1 389.496 -0.165 20 30 GBEDMN C#CCN1CCC(C(=O)N2C[C@@H](NC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)[C@@H](O)C2)CC1 ZINC000969323454 1072168324 /nfs/dbraw/zinc/16/83/24/1072168324.db2.gz RQWFQJBJGCZHKQ-KNEKCZJMSA-N 0 1 387.480 -0.557 20 30 GBEDMN C#CCN1CCC(C(=O)N2C[C@@H](NC(=O)[C@@H]3CCO[C@H]3C3CC3)[C@@H](O)C2)CC1 ZINC000969607413 1072200987 /nfs/dbraw/zinc/20/09/87/1072200987.db2.gz FUCXTTRLMGNWJI-YRXWBPOGSA-N 0 1 389.496 -0.165 20 30 GBEDMN C#CCN1CCC(C(=O)N2C[C@@H](NC(=O)[C@@H]3CCO[C@H]3CC)[C@@H](O)C2)CC1 ZINC000969618480 1072203311 /nfs/dbraw/zinc/20/33/11/1072203311.db2.gz CLIRNHNOKNJYQO-BDXSIMOUSA-N 0 1 377.485 -0.165 20 30 GBEDMN C=C(C)[C@@H]1OCCC[C@@H]1C(=O)N1C[C@@H](NC(=O)C2=NC(=O)N(C)C2)[C@@H](O)C1 ZINC000970328928 1072315116 /nfs/dbraw/zinc/31/51/16/1072315116.db2.gz JIZLQBJRSSUHLB-NEBZKDRISA-N 0 1 378.429 -0.202 20 30 GBEDMN C#CCN1CCC(C(=O)N2C[C@@H](NC(=O)[C@@H]3CCO[C@H]3C=C)[C@@H](O)C2)CC1 ZINC000970711297 1072390534 /nfs/dbraw/zinc/39/05/34/1072390534.db2.gz ADZMIVUJVHFPRM-BDXSIMOUSA-N 0 1 375.469 -0.389 20 30 GBEDMN C#CCN1CCC(C(=O)N2C[C@@H](NC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)[C@@H](O)C2)CC1 ZINC000970848326 1072429791 /nfs/dbraw/zinc/42/97/91/1072429791.db2.gz KBFFYHJLZDHGNP-DZVNLGKHSA-N 0 1 375.469 -0.413 20 30 GBEDMN C#CCN1CCC(C(=O)N2CC[C@H]3CCN(C(=O)[C@H]4C[C@H]4C(N)=O)[C@H]3C2)CC1 ZINC000975755381 1073397707 /nfs/dbraw/zinc/39/77/07/1073397707.db2.gz XPRZMLBDZGCCGO-RANZSIQMSA-N 0 1 386.496 -0.098 20 30 GBEDMN C#CCN1CCC(C(=O)N2CC[C@@H]3CCN(C(=O)[C@H]4C[C@H]4C(N)=O)C[C@@H]32)CC1 ZINC000976030133 1073413222 /nfs/dbraw/zinc/41/32/22/1073413222.db2.gz OLSYVUOORNBNHA-RANZSIQMSA-N 0 1 386.496 -0.098 20 30 GBEDMN C=C[C@@H]1OCC[C@H]1C(=O)N1C[C@@H](c2cnn(C)c2)[C@H](NC(=O)c2nc[nH]n2)C1 ZINC000982440721 1073822848 /nfs/dbraw/zinc/82/28/48/1073822848.db2.gz DXPUEZSRQMMJQL-BARDWOONSA-N 0 1 385.428 -0.146 20 30 GBEDMN C=C[C@@H]1OCC[C@H]1C(=O)N1C[C@@H](c2cnn(C)c2)[C@H](NC(=O)c2ncn[nH]2)C1 ZINC000982440721 1073822837 /nfs/dbraw/zinc/82/28/37/1073822837.db2.gz DXPUEZSRQMMJQL-BARDWOONSA-N 0 1 385.428 -0.146 20 30 GBEDMN C=C[C@@H]1OCC[C@H]1C(=O)N1C[C@@H](c2cnn(C)c2)[C@H](NC(=O)c2cnn[nH]2)C1 ZINC000982442258 1073825785 /nfs/dbraw/zinc/82/57/85/1073825785.db2.gz VVGHRWABONCLGX-CLWVCHIJSA-N 0 1 385.428 -0.146 20 30 GBEDMN C=C[C@@H]1OCC[C@H]1C(=O)NC[C@@H]1CN(C(=O)Cc2ncn[nH]2)C[C@H]1OCC ZINC000983346859 1072721133 /nfs/dbraw/zinc/72/11/33/1072721133.db2.gz DKPLZGCEFQCGAI-APIJFGDWSA-N 0 1 377.445 -0.082 20 30 GBEDMN C#CCN1CCC(C(=O)N2C[C@H]3CCN(C(=O)[C@H]4C[C@H]4C(N)=O)C[C@H]3C2)CC1 ZINC000986247202 1073844550 /nfs/dbraw/zinc/84/45/50/1073844550.db2.gz XOFHFZIVHNCLJK-XDNAFOTISA-N 0 1 386.496 -0.240 20 30 GBEDMN C#CCN1CCC(C(=O)N2CC[C@@H]3CN(C(=O)[C@H]4C[C@H]4C(N)=O)C[C@@H]3C2)CC1 ZINC000986685033 1073877542 /nfs/dbraw/zinc/87/75/42/1073877542.db2.gz DQLJTRQBSMXMBA-XDNAFOTISA-N 0 1 386.496 -0.240 20 30 GBEDMN C=C(C)[C@@H]1OCCC[C@@H]1C(=O)N1C[C@@H](O)[C@H](NC(=O)Cc2n[nH]c(C)n2)C1 ZINC001023644657 1072552985 /nfs/dbraw/zinc/55/29/85/1072552985.db2.gz ZUJIEYLHICHCDL-CFAJVAMVSA-N 0 1 377.445 -0.285 20 30 GBEDMN C=C(C)[C@@H]1OCCC[C@@H]1C(=O)N[C@@H]1CN(C(=O)CCc2nc[nH]n2)C[C@H]1O ZINC001023907959 1072612559 /nfs/dbraw/zinc/61/25/59/1072612559.db2.gz UWAHOBIKSAIQPA-CFAJVAMVSA-N 0 1 377.445 -0.204 20 30 GBEDMN C=C(C)[C@@H]1OCCC[C@@H]1C(=O)N[C@@H]1CN(C(=O)C2=NC(=O)N(C)C2)C[C@H]1O ZINC001023915720 1072613526 /nfs/dbraw/zinc/61/35/26/1072613526.db2.gz DPYKGNUYINJMLM-MXYBEHONSA-N 0 1 378.429 -0.202 20 30 GBEDMN C=C(C)[C@@H]1OCCC[C@@H]1C(=O)N[C@@H]1CN(C(=O)CCc2cnn[nH]2)C[C@H]1O ZINC001023919427 1072614264 /nfs/dbraw/zinc/61/42/64/1072614264.db2.gz PDPUFGODDLRNQD-HWMZRRJGSA-N 0 1 377.445 -0.204 20 30 GBEDMN C=C(C)[C@@H]1OCCC[C@@H]1C(=O)N[C@@H]1CN(C(=O)CCc2c[nH]nn2)C[C@H]1O ZINC001023919427 1072614259 /nfs/dbraw/zinc/61/42/59/1072614259.db2.gz PDPUFGODDLRNQD-HWMZRRJGSA-N 0 1 377.445 -0.204 20 30 GBEDMN C=CCCn1cc(C(=O)N[C@@H]2CN(C(=O)[C@@H]3C[C@H]3c3cnc[nH]3)C[C@H]2O)nn1 ZINC001023922053 1072614618 /nfs/dbraw/zinc/61/46/18/1072614618.db2.gz MZMGWIGFUNXSIO-ZNEHSRBWSA-N 0 1 385.428 -0.318 20 30 GBEDMN C#CCN1CCC(C(=O)N2C[C@@H](O)[C@H](NC(=O)[C@H]3OCC[C@H]3CC)C2)CC1 ZINC001024376672 1072726619 /nfs/dbraw/zinc/72/66/19/1072726619.db2.gz WIMWGSQAEXUCBT-DDBAPUKQSA-N 0 1 377.485 -0.165 20 30 GBEDMN C=CCCn1cc(C(=O)N2C[C@@H](O)[C@H](NC(=O)[C@@H]3C[C@H]3c3cnc[nH]3)C2)nn1 ZINC001024379117 1072742692 /nfs/dbraw/zinc/74/26/92/1072742692.db2.gz HGEQHPNKCCGXHS-ZNEHSRBWSA-N 0 1 385.428 -0.318 20 30 GBEDMN C#CCN1CCC(C(=O)N2C[C@@H](O)[C@H](NC(=O)[C@]34CCC[C@H]3OCC4)C2)CC1 ZINC001024905457 1072914010 /nfs/dbraw/zinc/91/40/10/1072914010.db2.gz YXIAFPIXAIWCFC-IKVWTGGYSA-N 0 1 389.496 -0.021 20 30 GBEDMN C#CCN1CCC(C(=O)N2C[C@@H](O)[C@H](NC(=O)[C@@H]3OC[C@@H]4CCC[C@@H]43)C2)CC1 ZINC001024911815 1072917374 /nfs/dbraw/zinc/91/73/74/1072917374.db2.gz SIBIHKDHRMQDAA-NTZUZEMLSA-N 0 1 389.496 -0.165 20 30 GBEDMN C#CCN1CCC(C(=O)N2C[C@@H](O)[C@H](NC(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)C2)CC1 ZINC001024917544 1072921069 /nfs/dbraw/zinc/92/10/69/1072921069.db2.gz RQWFQJBJGCZHKQ-YDWBTVLJSA-N 0 1 387.480 -0.557 20 30 GBEDMN C#CCN1CCC(C(=O)N2C[C@@H](O)[C@H](NC(=O)[C@@H]3CCO[C@H]3C3CC3)C2)CC1 ZINC001025041543 1072953931 /nfs/dbraw/zinc/95/39/31/1072953931.db2.gz FUCXTTRLMGNWJI-MKXGPGLRSA-N 0 1 389.496 -0.165 20 30 GBEDMN C#CCN1CCC(C(=O)N2C[C@@H](O)[C@H](NC(=O)[C@@H]3CCO[C@H]3CC)C2)CC1 ZINC001025047705 1072960254 /nfs/dbraw/zinc/96/02/54/1072960254.db2.gz CLIRNHNOKNJYQO-TVFCKZIOSA-N 0 1 377.485 -0.165 20 30 GBEDMN C=C(C)[C@@H]1OCCC[C@@H]1C(=O)N1C[C@@H](O)[C@H](NC(=O)C2=NC(=O)N(C)C2)C1 ZINC001025486105 1073118868 /nfs/dbraw/zinc/11/88/68/1073118868.db2.gz JIZLQBJRSSUHLB-MXYBEHONSA-N 0 1 378.429 -0.202 20 30 GBEDMN C#CCN1CCC(C(=O)N2C[C@@H](O)[C@H](NC(=O)[C@@H]3CCO[C@H]3C=C)C2)CC1 ZINC001025711017 1073175166 /nfs/dbraw/zinc/17/51/66/1073175166.db2.gz ADZMIVUJVHFPRM-TVFCKZIOSA-N 0 1 375.469 -0.389 20 30 GBEDMN C#CCN1CCC(C(=O)N2C[C@@H](O)[C@H](NC(=O)[C@@H]3C[C@H]4CC[C@@H]3O4)C2)CC1 ZINC001025761410 1073188527 /nfs/dbraw/zinc/18/85/27/1073188527.db2.gz KBFFYHJLZDHGNP-ZKXLYKBJSA-N 0 1 375.469 -0.413 20 30 GBEDMN C=C[C@@H]1OCC[C@H]1C(=O)N1CCO[C@@H]2CN(CCCN3C(=O)CNC3=O)C[C@@H]21 ZINC001083198686 1072284108 /nfs/dbraw/zinc/28/41/08/1072284108.db2.gz LESBWBKEUVBLCA-FXUDXRNXSA-N 0 1 392.456 -0.569 20 30 GBEDMN COCC#CCN[C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)O2)C[C@H]1C(F)(F)F ZINC001112166538 1073298541 /nfs/dbraw/zinc/29/85/41/1073298541.db2.gz ZWXSMEQPIMTGKQ-FVCCEPFGSA-N 0 1 377.363 -0.352 20 30 GBEDMN CN1CCC(C#N)(NC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 ZINC001267211369 1072425358 /nfs/dbraw/zinc/42/53/58/1072425358.db2.gz AOSDFMISRBDMPZ-GFCCVEGCSA-N 0 1 381.458 -0.744 20 30 GBEDMN CN1CCC(C#N)(NC(=O)C2=NN([C@H]3CCS(=O)(=O)C3)C(=O)CC2)CC1 ZINC001267211393 1072425667 /nfs/dbraw/zinc/42/56/67/1072425667.db2.gz AOSDFMISRBDMPZ-LBPRGKRZSA-N 0 1 381.458 -0.744 20 30 GBEDMN N#CCC1CN(C(=O)c2[nH]nc3c2CN(C(=O)[C@H]2CCCS2(=O)=O)C3)C1 ZINC001269942587 1072688932 /nfs/dbraw/zinc/68/89/32/1072688932.db2.gz UMWZJDNGERCBFW-CYBMUJFWSA-N 0 1 377.426 -0.185 20 30 GBEDMN N#CCC1CN(C(=O)c2[nH]nc3c2CN(C(=O)[C@@H]2CCCS2(=O)=O)C3)C1 ZINC001269942588 1072689234 /nfs/dbraw/zinc/68/92/34/1072689234.db2.gz UMWZJDNGERCBFW-ZDUSSCGKSA-N 0 1 377.426 -0.185 20 30 GBEDMN CC(=O)N[C@@H](CS)C(=O)N1CC2(CCN2C(=O)[C@@H]2CC3CCN2CC3)C1 ZINC001270175689 1072783839 /nfs/dbraw/zinc/78/38/39/1072783839.db2.gz LCLUQNGZJLSFKN-GJZGRUSLSA-N 0 1 380.514 -0.282 20 30 GBEDMN CC(=O)N[C@@H](CS)C(=O)N1CC2(CCN2C(=O)[C@H]2CC3CCN2CC3)C1 ZINC001270175699 1072783493 /nfs/dbraw/zinc/78/34/93/1072783493.db2.gz LCLUQNGZJLSFKN-LSDHHAIUSA-N 0 1 380.514 -0.282 20 30 GBEDMN CC(=O)N[C@@H](CS)C(=O)N1CC2(C1)CN(C(=O)[C@@H]1CC3CCN1CC3)C2 ZINC001270175851 1072783209 /nfs/dbraw/zinc/78/32/09/1072783209.db2.gz MZXQFTMZPWUSES-GJZGRUSLSA-N 0 1 380.514 -0.424 20 30 GBEDMN CC(=O)N[C@@H](CS)C(=O)N1CC2(C1)CN(C(=O)[C@H]1CC3CCN1CC3)C2 ZINC001270175856 1072783549 /nfs/dbraw/zinc/78/35/49/1072783549.db2.gz MZXQFTMZPWUSES-LSDHHAIUSA-N 0 1 380.514 -0.424 20 30 GBEDMN Cn1cc(CN2CCC3(CN(C(=O)CCCS(N)(=O)=O)C3)C2)cc1C#N ZINC001270209094 1072812475 /nfs/dbraw/zinc/81/24/75/1072812475.db2.gz APQWCQQHDULDLC-UHFFFAOYSA-N 0 1 379.486 0.000 20 30 GBEDMN Cn1cc(CN2C[C@@H]3CCN(C(=O)CCCS(N)(=O)=O)[C@@H]3C2)cc1C#N ZINC001270209481 1072813148 /nfs/dbraw/zinc/81/31/48/1072813148.db2.gz HIKJERKUQIOFCV-GOEBONIOSA-N 0 1 379.486 -0.002 20 30 GBEDMN COCCN(C)C(=O)c1[nH]nc2c1CCN(C(=O)[C@H](CS)NC(C)=O)C2 ZINC001271271674 1073421981 /nfs/dbraw/zinc/42/19/81/1073421981.db2.gz CGPNGTLVSFZYIN-ZDUSSCGKSA-N 0 1 383.474 -0.553 20 30 GBEDMN CC(=O)N[C@@H](CS)C(=O)N1Cc2n[nH]c(C(=O)N3CC(CC#N)C3)c2C1 ZINC001271271909 1073422728 /nfs/dbraw/zinc/42/27/28/1073422728.db2.gz HORJXZHUDQBMNI-ZDUSSCGKSA-N 0 1 376.442 -0.328 20 30 GBEDMN CC(=O)N[C@@H](CS)C(=O)N1CCc2[nH]nc(C(=O)NCC(F)F)c2C1 ZINC001271272076 1073422844 /nfs/dbraw/zinc/42/28/44/1073422844.db2.gz JMILGBQETWVWMQ-JTQLQIEISA-N 0 1 375.401 -0.276 20 30 GBEDMN CC(=O)N[C@@H](CS)C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCc1cnc[nH]1 ZINC001271272121 1073422796 /nfs/dbraw/zinc/42/27/96/1073422796.db2.gz LFQFSZMYZLAZBF-VJFWYMLFSA-N 0 1 379.486 -0.009 20 30 GBEDMN CC(=O)N[C@@H](CS)C(=O)N1CC2(C1)SCC[C@@H]2C(=O)NCc1cnc[nH]1 ZINC001271272300 1073423628 /nfs/dbraw/zinc/42/36/28/1073423628.db2.gz NOBMFXRCUQGKHE-OLZOCXBDSA-N 0 1 397.526 -0.206 20 30 GBEDMN CC(=O)N[C@@H](CS)C(=O)N1CC2(C1)SCC[C@H]2C(=O)NCc1cnc[nH]1 ZINC001271272301 1073423749 /nfs/dbraw/zinc/42/37/49/1073423749.db2.gz NOBMFXRCUQGKHE-STQMWFEESA-N 0 1 397.526 -0.206 20 30 GBEDMN CC(=O)N[C@@H](CS)C(=O)N1Cc2n[nH]c(C(=O)NCc3cnc[nH]3)c2C1 ZINC001271272330 1073423996 /nfs/dbraw/zinc/42/39/96/1073423996.db2.gz OUGBKSMFDWKSPV-LBPRGKRZSA-N 0 1 377.430 -0.661 20 30 GBEDMN CC(=O)N[C@@H](CS)C(=O)N1CCc2c(n[nH]c2C(=O)N2CCCCO2)C1 ZINC001271272337 1073423814 /nfs/dbraw/zinc/42/38/14/1073423814.db2.gz OWRNRGUGBWSETF-ZDUSSCGKSA-N 0 1 381.458 -0.104 20 30 GBEDMN COCCN(C)C(=O)c1[nH]nc2c1CN(C(=O)[C@H](CS)NC(C)=O)CC2 ZINC001271272356 1073423904 /nfs/dbraw/zinc/42/39/04/1073423904.db2.gz PHAQCWDNZBRKSV-ZDUSSCGKSA-N 0 1 383.474 -0.553 20 30 GBEDMN CC(=O)N[C@@H](CS)C(=O)N1CC2(C1)CC[C@H](C(=O)NCc1cnc[nH]1)O2 ZINC001271272479 1073423867 /nfs/dbraw/zinc/42/38/67/1073423867.db2.gz PNGGTOABJLOVCP-QWHCGFSZSA-N 0 1 381.458 -0.780 20 30 GBEDMN CC(=O)N[C@@H](CS)C(=O)N1CC2(C1)CC[C@@H](C(=O)NCc1cnc[nH]1)O2 ZINC001271272481 1073423972 /nfs/dbraw/zinc/42/39/72/1073423972.db2.gz PNGGTOABJLOVCP-STQMWFEESA-N 0 1 381.458 -0.780 20 30 GBEDMN CC(=O)N[C@@H](CS)C(=O)N1CCc2n[nH]c(C(=O)N3CCCCO3)c2C1 ZINC001271272493 1073423950 /nfs/dbraw/zinc/42/39/50/1073423950.db2.gz PRBBKQGWRIRCAQ-ZDUSSCGKSA-N 0 1 381.458 -0.104 20 30 GBEDMN CC(=O)N[C@@H](CS)C(=O)N1C[C@@H]2CC[C@H](C1)[C@H]2C(=O)NCc1cnc[nH]1 ZINC001271272556 1073423471 /nfs/dbraw/zinc/42/34/71/1073423471.db2.gz QVHYGBREMIKDCZ-NEBZKDRISA-N 0 1 379.486 -0.055 20 30 GBEDMN N#CCC1CN(C(=O)c2[nH]nc3c2CN(C(=O)CCCS(N)(=O)=O)C3)C1 ZINC001271348857 1073445676 /nfs/dbraw/zinc/44/56/76/1073445676.db2.gz QFKXLKHVGWZFPZ-UHFFFAOYSA-N 0 1 380.430 -0.694 20 30 GBEDMN N#Cc1ncc(N2CCC[C@H](N3CCCS3(=O)=O)C2)nc1-c1nn[nH]n1 ZINC001571116620 952475585 /nfs/dbraw/zinc/47/55/85/952475585.db2.gz AOCJAHWCHNXQIC-JTQLQIEISA-N 0 1 375.418 -0.467 20 30 GBEDMN N#Cc1ncc(N2CCC[C@@H](N3CCCS3(=O)=O)C2)nc1-c1nn[nH]n1 ZINC001571116621 952475202 /nfs/dbraw/zinc/47/52/02/952475202.db2.gz AOCJAHWCHNXQIC-SNVBAGLBSA-N 0 1 375.418 -0.467 20 30 GBEDMN Cc1cc(N2C[C@@H](NC(=O)c3c[nH]c(C#N)c3)[C@@H](O)C2)c(-c2nnn[n-]2)c[nH+]1 ZINC001571139410 952620407 /nfs/dbraw/zinc/62/04/07/952620407.db2.gz HDRUSWYKBASBIZ-HIFRSBDPSA-N 0 1 379.384 -0.251 20 30 GBEDMN N#Cc1c[nH]c(C(=O)N2CCO[C@H](CNc3ccnc(-c4nn[nH]n4)n3)C2)c1 ZINC001571152937 952684186 /nfs/dbraw/zinc/68/41/86/952684186.db2.gz LRNYGTTXZNOIJW-LLVKDONJSA-N 0 1 380.372 -0.769 20 30 GBEDMN N#Cc1c[nH]c(C(=O)N2CCO[C@@H](CNc3ccnc(-c4nn[nH]n4)n3)C2)c1 ZINC001571152938 952684150 /nfs/dbraw/zinc/68/41/50/952684150.db2.gz LRNYGTTXZNOIJW-NSHDSACASA-N 0 1 380.372 -0.769 20 30 GBEDMN N#Cc1nc(N[C@@H]2CCC[N@@H+](CCN3CCOCC3)C2)cnc1-c1nnn[n-]1 ZINC001571245546 953274600 /nfs/dbraw/zinc/27/46/00/953274600.db2.gz JWEKCXWJJXRDJP-CYBMUJFWSA-N 0 1 384.448 -0.263 20 30 GBEDMN N#Cc1nc(N[C@H]2CCC[N@@H+](CCN3CCOCC3)C2)cnc1-c1nnn[n-]1 ZINC001571245554 953274508 /nfs/dbraw/zinc/27/45/08/953274508.db2.gz JWEKCXWJJXRDJP-ZDUSSCGKSA-N 0 1 384.448 -0.263 20 30 GBEDMN N#Cc1ncc(N[C@@H]2CCC[N@@H+](CCN3CCOCC3)C2)nc1-c1nn[n-]n1 ZINC001571245995 953279249 /nfs/dbraw/zinc/27/92/49/953279249.db2.gz QHLLDZAPIJOSDZ-CYBMUJFWSA-N 0 1 384.448 -0.263 20 30 GBEDMN N#Cc1ncc(N[C@@H]2CCC[N@H+](CCN3CCOCC3)C2)nc1-c1nn[n-]n1 ZINC001571245995 953279247 /nfs/dbraw/zinc/27/92/47/953279247.db2.gz QHLLDZAPIJOSDZ-CYBMUJFWSA-N 0 1 384.448 -0.263 20 30 GBEDMN N#Cc1ncc(N[C@@H]2CCC[N@@H+](CCN3CCOCC3)C2)nc1-c1nnn[n-]1 ZINC001571245995 953279235 /nfs/dbraw/zinc/27/92/35/953279235.db2.gz QHLLDZAPIJOSDZ-CYBMUJFWSA-N 0 1 384.448 -0.263 20 30 GBEDMN N#Cc1ncc(N[C@H]2CCC[N@@H+](CCN3CCOCC3)C2)nc1-c1nn[n-]n1 ZINC001571245996 953279684 /nfs/dbraw/zinc/27/96/84/953279684.db2.gz QHLLDZAPIJOSDZ-ZDUSSCGKSA-N 0 1 384.448 -0.263 20 30 GBEDMN N#Cc1ncc(N[C@H]2CCC[N@H+](CCN3CCOCC3)C2)nc1-c1nn[n-]n1 ZINC001571245996 953279682 /nfs/dbraw/zinc/27/96/82/953279682.db2.gz QHLLDZAPIJOSDZ-ZDUSSCGKSA-N 0 1 384.448 -0.263 20 30 GBEDMN N#Cc1ncc(N[C@H]2CCC[N@@H+](CCN3CCOCC3)C2)nc1-c1nnn[n-]1 ZINC001571245996 953279676 /nfs/dbraw/zinc/27/96/76/953279676.db2.gz QHLLDZAPIJOSDZ-ZDUSSCGKSA-N 0 1 384.448 -0.263 20 30 GBEDMN N#Cc1ncc(N2CCC(S(=O)(=O)N3CCCC3)CC2)nc1-c1nn[nH]n1 ZINC001571293824 946117805 /nfs/dbraw/zinc/11/78/05/946117805.db2.gz SRTLIHMSXQHYSS-UHFFFAOYSA-N 0 1 389.445 -0.077 20 30 GBEDMN C#CCN(C(=O)c1c[nH]c(-c2nn[nH]n2)c1)C1CCN([C@@H](CC)C(N)=O)CC1 ZINC001573282236 946686257 /nfs/dbraw/zinc/68/62/57/946686257.db2.gz HBROFJWXTHDSLH-HNNXBMFYSA-N 0 1 384.444 -0.002 20 30 GBEDMN C#CCN(C(=O)c1c[nH]c(-c2nn[nH]n2)c1)C1CCN([C@H](CC)C(N)=O)CC1 ZINC001573282237 946686526 /nfs/dbraw/zinc/68/65/26/946686526.db2.gz HBROFJWXTHDSLH-OAHLLOKOSA-N 0 1 384.444 -0.002 20 30 GBEDMN C#CC[NH+]1CCC(C(=O)NC[C@H](C)CNc2ccnc(-c3nn[n-]n3)n2)CC1 ZINC001573282245 946689011 /nfs/dbraw/zinc/68/90/11/946689011.db2.gz HHQDAYRSVMEDMR-CYBMUJFWSA-N 0 1 383.460 -0.412 20 30 GBEDMN C#CC[NH+]1CCC(C(=O)NC[C@@H](C)CNc2ccnc(-c3nn[n-]n3)n2)CC1 ZINC001573282246 946688103 /nfs/dbraw/zinc/68/81/03/946688103.db2.gz HHQDAYRSVMEDMR-ZDUSSCGKSA-N 0 1 383.460 -0.412 20 30 GBEDMN C#CC[NH+]1CCC(C(=O)N[C@H]2CCN(c3ccnc(-c4nn[n-]n4)n3)C2)CC1 ZINC001573282602 946694911 /nfs/dbraw/zinc/69/49/11/946694911.db2.gz LAHBBCKFRDAKBK-AWEZNQCLSA-N 0 1 381.444 -0.303 20 30 GBEDMN C#CCN(C(=O)CNC(C)=O)C1CCN(c2ccnc(-c3nn[nH]n3)n2)CC1 ZINC001573282939 946703092 /nfs/dbraw/zinc/70/30/92/946703092.db2.gz NUKJFLKFDVXEFO-UHFFFAOYSA-N 0 1 383.416 -0.777 20 30 GBEDMN C#CCN(C(=O)C(N)=O)C1CCN(Cc2ccc(F)c(-c3nn[nH]n3)c2)CC1 ZINC001573283815 946726781 /nfs/dbraw/zinc/72/67/81/946726781.db2.gz VTAVXNUMNBJEGV-UHFFFAOYSA-N 0 1 385.403 -0.083 20 30 GBEDMN C#CCN(C(=O)C(N)=O)C1CCN(Cc2ccc(-c3nn[nH]n3)cc2F)CC1 ZINC001573283999 946732031 /nfs/dbraw/zinc/73/20/31/946732031.db2.gz YVDNVAKLELUTSU-UHFFFAOYSA-N 0 1 385.403 -0.083 20 30 GBEDMN C#CCNC(=O)CN1CCC([C@@H](C)NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1 ZINC001573284974 946761815 /nfs/dbraw/zinc/76/18/15/946761815.db2.gz BGRRPSVXAXETOP-GFCCVEGCSA-N 0 1 384.444 -0.226 20 30 GBEDMN C#CCNC(=O)CN1CCC([C@H](C)NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1 ZINC001573284976 946761284 /nfs/dbraw/zinc/76/12/84/946761284.db2.gz BGRRPSVXAXETOP-LBPRGKRZSA-N 0 1 384.444 -0.226 20 30 GBEDMN C#CCNC(=O)[C@H](C)N(C)C[C@H]1CCCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573285139 946768223 /nfs/dbraw/zinc/76/82/23/946768223.db2.gz DPVRBLCVPDZDQP-GXTWGEPZSA-N 0 1 384.444 -0.131 20 30 GBEDMN C#CCNC(=O)[C@H](C)N(C)C[C@@H]1CCCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573285141 946767062 /nfs/dbraw/zinc/76/70/62/946767062.db2.gz DPVRBLCVPDZDQP-JSGCOSHPSA-N 0 1 384.444 -0.131 20 30 GBEDMN C#CCNC(=O)[C@@H](C)N(C)C[C@@H]1CCCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573285142 946767934 /nfs/dbraw/zinc/76/79/34/946767934.db2.gz DPVRBLCVPDZDQP-OCCSQVGLSA-N 0 1 384.444 -0.131 20 30 GBEDMN C#CCNC(=O)[C@@H](C)N(C)C[C@H]1CCCN1C(=O)c1c[nH]c(-c2nn[nH]n2)c1 ZINC001573285146 946767017 /nfs/dbraw/zinc/76/70/17/946767017.db2.gz DPVRBLCVPDZDQP-TZMCWYRMSA-N 0 1 384.444 -0.131 20 30 GBEDMN C#CCNC(=O)[C@H](C)N(C)[C@@H]1CCCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573285180 946770375 /nfs/dbraw/zinc/77/03/75/946770375.db2.gz DXAOZYHNAKJREQ-GXTWGEPZSA-N 0 1 384.444 -0.131 20 30 GBEDMN C#CCNC(=O)[C@H](C)N(C)[C@H]1CCCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573285183 946771472 /nfs/dbraw/zinc/77/14/72/946771472.db2.gz DXAOZYHNAKJREQ-JSGCOSHPSA-N 0 1 384.444 -0.131 20 30 GBEDMN C#CCNC(=O)[C@@H](C)N(C)[C@H]1CCCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573285185 946771365 /nfs/dbraw/zinc/77/13/65/946771365.db2.gz DXAOZYHNAKJREQ-OCCSQVGLSA-N 0 1 384.444 -0.131 20 30 GBEDMN C#CCNC(=O)[C@@H](C)N(C)[C@@H]1CCCN(C(=O)c2cc(-c3nn[nH]n3)c[nH]2)C1 ZINC001573285187 946771635 /nfs/dbraw/zinc/77/16/35/946771635.db2.gz DXAOZYHNAKJREQ-TZMCWYRMSA-N 0 1 384.444 -0.131 20 30 GBEDMN C#CCN1CCC[C@H]1C(=O)N[C@H]1C[C@H]2CC[C@@H]1N2c1nccnc1-c1nn[nH]n1 ZINC001573285343 946776853 /nfs/dbraw/zinc/77/68/53/946776853.db2.gz GTHLJVIQEMNBNO-QPSCCSFWSA-N 0 1 393.455 -0.020 20 30 GBEDMN C#CCNC(=O)[C@@H](C)N1CCC2(CN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)C2)C1 ZINC001573285408 946779104 /nfs/dbraw/zinc/77/91/04/946779104.db2.gz HMHCUUHOVGCQMU-GFCCVEGCSA-N 0 1 382.428 -0.519 20 30 GBEDMN C#CCNC(=O)[C@H](C)N1CCC2(CN(C(=O)c3c[nH]c(-c4nn[nH]n4)c3)C2)C1 ZINC001573285409 946778608 /nfs/dbraw/zinc/77/86/08/946778608.db2.gz HMHCUUHOVGCQMU-LBPRGKRZSA-N 0 1 382.428 -0.519 20 30 GBEDMN C#CCNC(=O)[C@@H](C)N1CCC(CNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1 ZINC001573285772 946787340 /nfs/dbraw/zinc/78/73/40/946787340.db2.gz NHLYFFJZHZCNPH-GFCCVEGCSA-N 0 1 384.444 -0.226 20 30 GBEDMN C#CCNC(=O)[C@H](C)N1CCC(CNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1 ZINC001573285773 946787573 /nfs/dbraw/zinc/78/75/73/946787573.db2.gz NHLYFFJZHZCNPH-LBPRGKRZSA-N 0 1 384.444 -0.226 20 30 GBEDMN C#CCO[C@H](C)C(=O)NC[C@@]1(O)CCN(c2cc(C)[nH+]cc2-c2nnn[n-]2)C1 ZINC001573286828 946822056 /nfs/dbraw/zinc/82/20/56/946822056.db2.gz IUZJKNOOKRJLBC-ACJLOTCBSA-N 0 1 385.428 -0.334 20 30 GBEDMN C#CCO[C@H](C)C(=O)NC[C@]1(O)CCN(c2cc(C)[nH+]cc2-c2nnn[n-]2)C1 ZINC001573286833 946820750 /nfs/dbraw/zinc/82/07/50/946820750.db2.gz IUZJKNOOKRJLBC-FZKQIMNGSA-N 0 1 385.428 -0.334 20 30 GBEDMN C#CCO[C@@H](C)C(=O)NC[C@]1(O)CCN(c2cc(C)[nH+]cc2-c2nnn[n-]2)C1 ZINC001573286835 946822036 /nfs/dbraw/zinc/82/20/36/946822036.db2.gz IUZJKNOOKRJLBC-SCLBCKFNSA-N 0 1 385.428 -0.334 20 30 GBEDMN C#CCO[C@@H](C)C(=O)NC[C@@]1(O)CCN(c2cc(C)[nH+]cc2-c2nnn[n-]2)C1 ZINC001573286837 946821621 /nfs/dbraw/zinc/82/16/21/946821621.db2.gz IUZJKNOOKRJLBC-UGSOOPFHSA-N 0 1 385.428 -0.334 20 30 GBEDMN C#CCO[C@@H](C)C(=O)NC[C@H]1CN(c2cc(C)[nH+]cc2-c2nnn[n-]2)CCO1 ZINC001573286962 946824369 /nfs/dbraw/zinc/82/43/69/946824369.db2.gz JPJPFUZGWGJACF-KBPBESRZSA-N 0 1 385.428 -0.070 20 30 GBEDMN C#Cc1ccc(C(=O)NC[C@H]2CN(c3ccnc(-c4nn[nH]n4)n3)CCO2)cn1 ZINC001573286968 946823026 /nfs/dbraw/zinc/82/30/26/946823026.db2.gz DFFOSYGBWDLVAV-AWEZNQCLSA-N 0 1 391.395 -0.332 20 30 GBEDMN C#CCO[C@H](C)C(=O)NC[C@H]1CN(c2cc(C)[nH+]cc2-c2nnn[n-]2)CCO1 ZINC001573286969 946823250 /nfs/dbraw/zinc/82/32/50/946823250.db2.gz JPJPFUZGWGJACF-KGLIPLIRSA-N 0 1 385.428 -0.070 20 30 GBEDMN C#CCO[C@@H](C)C(=O)NC[C@@H]1CN(c2cc(C)[nH+]cc2-c2nnn[n-]2)CCO1 ZINC001573286970 946822936 /nfs/dbraw/zinc/82/29/36/946822936.db2.gz JPJPFUZGWGJACF-UONOGXRCSA-N 0 1 385.428 -0.070 20 30 GBEDMN C#CCO[C@H](C)C(=O)NC[C@@H]1CN(c2cc(C)[nH+]cc2-c2nnn[n-]2)CCO1 ZINC001573286971 946824253 /nfs/dbraw/zinc/82/42/53/946824253.db2.gz JPJPFUZGWGJACF-ZIAGYGMSSA-N 0 1 385.428 -0.070 20 30 GBEDMN C#Cc1ccc(C(=O)NC[C@@H]2CN(c3ccnc(-c4nn[nH]n4)n3)CCO2)cn1 ZINC001573286976 946822812 /nfs/dbraw/zinc/82/28/12/946822812.db2.gz DFFOSYGBWDLVAV-CQSZACIVSA-N 0 1 391.395 -0.332 20 30 GBEDMN C#Cc1ccc(C(=O)N(C)C[C@@H](O)CNc2cc(C)[nH+]cc2-c2nnn[n-]2)cn1 ZINC001573287503 946838612 /nfs/dbraw/zinc/83/86/12/946838612.db2.gz CPDVSUABQAWXQY-HNNXBMFYSA-N 0 1 392.423 -0.087 20 30 GBEDMN C#Cc1ccc(C(=O)N(C)C[C@H](O)CNc2cc(C)[nH+]cc2-c2nnn[n-]2)cn1 ZINC001573287506 946838742 /nfs/dbraw/zinc/83/87/42/946838742.db2.gz CPDVSUABQAWXQY-OAHLLOKOSA-N 0 1 392.423 -0.087 20 30 GBEDMN C#CCOCCC(=O)NC[C@H]1COCCN1c1cc(C)[nH+]cc1-c1nnn[n-]1 ZINC001573287554 946839587 /nfs/dbraw/zinc/83/95/87/946839587.db2.gz DDPQFDQITLQHBV-AWEZNQCLSA-N 0 1 385.428 -0.069 20 30 GBEDMN C#CCOCCC(=O)NC[C@@H]1COCCN1c1cc(C)[nH+]cc1-c1nnn[n-]1 ZINC001573287555 946841001 /nfs/dbraw/zinc/84/10/01/946841001.db2.gz DDPQFDQITLQHBV-CQSZACIVSA-N 0 1 385.428 -0.069 20 30 GBEDMN C#CCO[C@@H](C)C(=O)N[C@@H]1CN(c2cc(C)[nH+]cc2-c2nnn[n-]2)C[C@H]1OC ZINC001573287994 946852621 /nfs/dbraw/zinc/85/26/21/946852621.db2.gz QYFXBTBHMIFWRV-JGGQBBKZSA-N 0 1 385.428 -0.072 20 30 GBEDMN C#CCO[C@H](C)C(=O)N[C@@H]1CN(c2cc(C)[nH+]cc2-c2nnn[n-]2)C[C@H]1OC ZINC001573287998 946852507 /nfs/dbraw/zinc/85/25/07/946852507.db2.gz QYFXBTBHMIFWRV-XNRPHZJLSA-N 0 1 385.428 -0.072 20 30 GBEDMN C#Cc1ccc(C(=O)N(C)C[C@H](O)CNc2ccncc2-c2nn[nH]n2)nc1 ZINC001573288096 946854801 /nfs/dbraw/zinc/85/48/01/946854801.db2.gz IMIOOQVRKPFSJY-CYBMUJFWSA-N 0 1 378.396 -0.395 20 30 GBEDMN C#Cc1ccc(C(=O)N(C)C[C@@H](O)CNc2ccncc2-c2nn[nH]n2)nc1 ZINC001573288100 946855478 /nfs/dbraw/zinc/85/54/78/946855478.db2.gz IMIOOQVRKPFSJY-ZDUSSCGKSA-N 0 1 378.396 -0.395 20 30 GBEDMN C#Cc1ccc(C(=O)N(CCO)CCNc2ccncc2-c2nn[nH]n2)cn1 ZINC001573288295 946864868 /nfs/dbraw/zinc/86/48/68/946864868.db2.gz JJTGOPYPCLWRGB-UHFFFAOYSA-N 0 1 378.396 -0.394 20 30 GBEDMN C#CCO[C@H](C)C(=O)NC[C@H](O)CNCc1ccc(-c2nn[nH]n2)cc1F ZINC001573288970 946880967 /nfs/dbraw/zinc/88/09/67/946880967.db2.gz ZOHOZISTNJMBOE-BXUZGUMPSA-N 0 1 376.392 -0.389 20 30 GBEDMN C#CCO[C@@H](C)C(=O)NC[C@@H](O)CNCc1ccc(-c2nn[nH]n2)cc1F ZINC001573288974 946879727 /nfs/dbraw/zinc/87/97/27/946879727.db2.gz ZOHOZISTNJMBOE-FZMZJTMJSA-N 0 1 376.392 -0.389 20 30 GBEDMN C#CCO[C@H](C)C(=O)NC[C@@H](O)CNCc1ccc(-c2nn[nH]n2)cc1F ZINC001573288978 946878713 /nfs/dbraw/zinc/87/87/13/946878713.db2.gz ZOHOZISTNJMBOE-RISCZKNCSA-N 0 1 376.392 -0.389 20 30 GBEDMN C#CCO[C@@H](C)C(=O)NC[C@H](O)CNCc1ccc(-c2nn[nH]n2)cc1F ZINC001573288980 946878999 /nfs/dbraw/zinc/87/89/99/946878999.db2.gz ZOHOZISTNJMBOE-SMDDNHRTSA-N 0 1 376.392 -0.389 20 30 GBEDMN C#CCO[C@H](C)C(=O)NC1CC2(C1)CC(Nc1ccnc(-c3nn[nH]n3)n1)C2 ZINC001573289010 946883057 /nfs/dbraw/zinc/88/30/57/946883057.db2.gz ZTFNRSJARDKPDL-AZTHMUBRSA-N 0 1 382.428 -0.044 20 30 GBEDMN C#CCO[C@@H](C)C(=O)NC1CC2(C1)CC(Nc1ccnc(-c3nn[nH]n3)n1)C2 ZINC001573289015 946882162 /nfs/dbraw/zinc/88/21/62/946882162.db2.gz ZTFNRSJARDKPDL-CKNZGFSTSA-N 0 1 382.428 -0.044 20 30 GBEDMN C#Cc1ccc(C(=O)N(C)C[C@@H](O)CNc2ccnc(-c3nn[nH]n3)n2)cc1 ZINC001573290587 946907756 /nfs/dbraw/zinc/90/77/56/946907756.db2.gz ZYDHAMCAWXQRGJ-AWEZNQCLSA-N 0 1 378.396 -0.395 20 30 GBEDMN C#Cc1ccc(C(=O)N(C)C[C@H](O)CNc2ccnc(-c3nn[nH]n3)n2)cc1 ZINC001573290588 946908439 /nfs/dbraw/zinc/90/84/39/946908439.db2.gz ZYDHAMCAWXQRGJ-CQSZACIVSA-N 0 1 378.396 -0.395 20 30 GBEDMN C#Cc1cncc(C(=O)N[C@H]2CCN(c3ccnc(-c4nn[nH]n4)n3)C[C@@H]2O)c1 ZINC001573292703 946938091 /nfs/dbraw/zinc/93/80/91/946938091.db2.gz ZYWXRXGHOREHFX-KBPBESRZSA-N 0 1 391.395 -0.597 20 30 GBEDMN C#Cc1cncc(C(=O)N[C@@H]2CCN(c3ccnc(-c4nn[nH]n4)n3)C[C@@H]2O)c1 ZINC001573292704 946937994 /nfs/dbraw/zinc/93/79/94/946937994.db2.gz ZYWXRXGHOREHFX-KGLIPLIRSA-N 0 1 391.395 -0.597 20 30 GBEDMN C#Cc1cncc(C(=O)N[C@H]2CCN(c3ccnc(-c4nn[nH]n4)n3)C[C@H]2O)c1 ZINC001573292705 946938195 /nfs/dbraw/zinc/93/81/95/946938195.db2.gz ZYWXRXGHOREHFX-UONOGXRCSA-N 0 1 391.395 -0.597 20 30 GBEDMN C#Cc1cncc(C(=O)N[C@@H]2CCN(c3ccnc(-c4nn[nH]n4)n3)C[C@H]2O)c1 ZINC001573292706 946938102 /nfs/dbraw/zinc/93/81/02/946938102.db2.gz ZYWXRXGHOREHFX-ZIAGYGMSSA-N 0 1 391.395 -0.597 20 30 GBEDMN C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@H](CO)Nc1cc(C)[nH+]cc1-c1nnn[n-]1 ZINC001573294297 946983002 /nfs/dbraw/zinc/98/30/02/946983002.db2.gz AQCFHZLVKAHMAO-WWGRRREGSA-N 0 1 387.444 -0.138 20 30 GBEDMN C=C(C)[C@@H]1OCC[C@@H]1C(=O)NC[C@@H](CO)Nc1cc(C)[nH+]cc1-c1nnn[n-]1 ZINC001573294298 946983340 /nfs/dbraw/zinc/98/33/40/946983340.db2.gz AQCFHZLVKAHMAO-XEZPLFJOSA-N 0 1 387.444 -0.138 20 30 GBEDMN C=C(C)C[C@H](NC(C)=O)C(=O)N[C@@H](C)CCNc1ccnc(-c2nn[nH]n2)n1 ZINC001573299986 947102063 /nfs/dbraw/zinc/10/20/63/947102063.db2.gz MRWMPXSLKJHWFM-AAEUAGOBSA-N 0 1 387.448 -0.144 20 30 GBEDMN C=C(C)C[C@@H](NC(C)=O)C(=O)N[C@H](C)CCNc1ccnc(-c2nn[nH]n2)n1 ZINC001573299987 947102152 /nfs/dbraw/zinc/10/21/52/947102152.db2.gz MRWMPXSLKJHWFM-DGCLKSJQSA-N 0 1 387.448 -0.144 20 30 GBEDMN C=C(C)C[C@@H](NC(C)=O)C(=O)N[C@@H](C)CCNc1ccnc(-c2nn[nH]n2)n1 ZINC001573299989 947101859 /nfs/dbraw/zinc/10/18/59/947101859.db2.gz MRWMPXSLKJHWFM-WCQYABFASA-N 0 1 387.448 -0.144 20 30 GBEDMN C=C(C)C[C@H](NC(C)=O)C(=O)N[C@H](C)CCNc1ccnc(-c2nn[nH]n2)n1 ZINC001573299992 947102785 /nfs/dbraw/zinc/10/27/85/947102785.db2.gz MRWMPXSLKJHWFM-YPMHNXCESA-N 0 1 387.448 -0.144 20 30 GBEDMN C=C[C@](C)(O)CC(=O)N1CCC(O)(CNc2ccncc2-c2nn[nH]n2)CC1 ZINC001573309939 947212580 /nfs/dbraw/zinc/21/25/80/947212580.db2.gz QFFKKQUAQAVDNO-KRWDZBQOSA-N 0 1 387.444 -0.224 20 30 GBEDMN C=C[C@@](C)(O)CC(=O)N1CCC(O)(CNc2ccncc2-c2nn[nH]n2)CC1 ZINC001573309940 947212931 /nfs/dbraw/zinc/21/29/31/947212931.db2.gz QFFKKQUAQAVDNO-QGZVFWFLSA-N 0 1 387.444 -0.224 20 30 GBEDMN C=C[C@](C)(O)CC(=O)N1CCCO[C@H](CNc2ccnc(-c3nn[nH]n3)n2)C1 ZINC001573309964 947213610 /nfs/dbraw/zinc/21/36/10/947213610.db2.gz QIWJVIHXZIWZMM-PXAZEXFGSA-N 0 1 388.432 -0.565 20 30 GBEDMN C=C[C@](C)(O)CC(=O)N1CCCO[C@@H](CNc2ccnc(-c3nn[nH]n3)n2)C1 ZINC001573309965 947213922 /nfs/dbraw/zinc/21/39/22/947213922.db2.gz QIWJVIHXZIWZMM-SJCJKPOMSA-N 0 1 388.432 -0.565 20 30 GBEDMN C=C[C@@](C)(O)CC(=O)N1CCCO[C@H](CNc2ccnc(-c3nn[nH]n3)n2)C1 ZINC001573309966 947213778 /nfs/dbraw/zinc/21/37/78/947213778.db2.gz QIWJVIHXZIWZMM-SJKOYZFVSA-N 0 1 388.432 -0.565 20 30 GBEDMN C=C[C@@](C)(O)CC(=O)N1CCCO[C@@H](CNc2ccnc(-c3nn[nH]n3)n2)C1 ZINC001573309967 947212946 /nfs/dbraw/zinc/21/29/46/947212946.db2.gz QIWJVIHXZIWZMM-YVEFUNNKSA-N 0 1 388.432 -0.565 20 30 GBEDMN C=CCC1(C(=O)NC[C@H](CO)Nc2ccnc(-c3nn[nH]n3)n2)CCOCC1 ZINC001573326101 947367817 /nfs/dbraw/zinc/36/78/17/947367817.db2.gz KYAUNPGWBSBMSN-GFCCVEGCSA-N 0 1 388.432 -0.660 20 30 GBEDMN C=CCC1(C(=O)NC[C@@H](CO)Nc2ccnc(-c3nn[nH]n3)n2)CCOCC1 ZINC001573326102 947367351 /nfs/dbraw/zinc/36/73/51/947367351.db2.gz KYAUNPGWBSBMSN-LBPRGKRZSA-N 0 1 388.432 -0.660 20 30 GBEDMN C=CCC1(C(=O)NC[C@H](O)CNc2ccncc2-c2nn[nH]n2)CCOCC1 ZINC001573326660 947377552 /nfs/dbraw/zinc/37/75/52/947377552.db2.gz SUUJWPOUDGVJLW-CYBMUJFWSA-N 0 1 387.444 -0.055 20 30 GBEDMN C=CCC1(C(=O)NC[C@@H](O)CNc2ccncc2-c2nn[nH]n2)CCOCC1 ZINC001573326667 947376100 /nfs/dbraw/zinc/37/61/00/947376100.db2.gz SUUJWPOUDGVJLW-ZDUSSCGKSA-N 0 1 387.444 -0.055 20 30 GBEDMN C=CCCOCC(=O)NCCN1CCN(c2ccnc(-c3nn[nH]n3)n2)CC1 ZINC001573336621 947508826 /nfs/dbraw/zinc/50/88/26/947508826.db2.gz PRIGOMKRSHVLND-UHFFFAOYSA-N 0 1 387.448 -0.512 20 30 GBEDMN C=CCCn1cc(C(=O)N2CCN(c3ccnc(-c4nn[nH]n4)n3)CC2)nn1 ZINC001573341145 947527681 /nfs/dbraw/zinc/52/76/81/947527681.db2.gz IVJQUEWSMNXHLL-UHFFFAOYSA-N 0 1 381.404 -0.213 20 30 GBEDMN C=CCCn1cc(C(=O)N[C@H]2C[C@H](Nc3ccnc(-c4nn[nH]n4)n3)C2)nn1 ZINC001573341277 947528013 /nfs/dbraw/zinc/52/80/13/947528013.db2.gz KEMBOHGECYSUAJ-XYPYZODXSA-N 0 1 381.404 -0.381 20 30 GBEDMN C=CCCn1cc(C(=O)N[C@H](C)CCNc2ccnc(-c3nn[nH]n3)n2)nn1 ZINC001573341724 947534037 /nfs/dbraw/zinc/53/40/37/947534037.db2.gz PHQXCJXALBWKCD-LLVKDONJSA-N 0 1 383.420 -0.133 20 30 GBEDMN C=CCCn1cc(C(=O)N[C@@H](C)CCNc2ccnc(-c3nn[nH]n3)n2)nn1 ZINC001573341725 947532824 /nfs/dbraw/zinc/53/28/24/947532824.db2.gz PHQXCJXALBWKCD-NSHDSACASA-N 0 1 383.420 -0.133 20 30 GBEDMN C=CCCn1cc(C(=O)N(CC)CCNc2ccnc(-c3nn[nH]n3)n2)nn1 ZINC001573342080 947539212 /nfs/dbraw/zinc/53/92/12/947539212.db2.gz SSOIFICMTAKTOL-UHFFFAOYSA-N 0 1 383.420 -0.180 20 30 GBEDMN C=CCOCCCC(=O)N1CCO[C@H](CNc2ccnc(-c3nn[nH]n3)n2)C1 ZINC001573347314 947571900 /nfs/dbraw/zinc/57/19/00/947571900.db2.gz BTEPCLMSYKEECC-CYBMUJFWSA-N 0 1 388.432 -0.299 20 30 GBEDMN C=CCOCCCC(=O)N1CCO[C@@H](CNc2ccnc(-c3nn[nH]n3)n2)C1 ZINC001573347315 947572081 /nfs/dbraw/zinc/57/20/81/947572081.db2.gz BTEPCLMSYKEECC-ZDUSSCGKSA-N 0 1 388.432 -0.299 20 30 GBEDMN C=CCOCCN1CCC[C@](CO)(NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573347834 947577019 /nfs/dbraw/zinc/57/70/19/947577019.db2.gz IIOHIHXQCWULHC-KRWDZBQOSA-N 0 1 375.433 -0.046 20 30 GBEDMN C=CCOCCN1CCC[C@@](CO)(NC(=O)c2ccc(-c3nn[nH]n3)[nH]2)C1 ZINC001573347835 947576396 /nfs/dbraw/zinc/57/63/96/947576396.db2.gz IIOHIHXQCWULHC-QGZVFWFLSA-N 0 1 375.433 -0.046 20 30 GBEDMN C=CCn1cc(C(=O)N2CCC[C@@H]2CNc2ccnc(-c3nn[nH]n3)n2)nn1 ZINC001573348192 947580572 /nfs/dbraw/zinc/58/05/72/947580572.db2.gz NVKNKBGODZAASM-LLVKDONJSA-N 0 1 381.404 -0.427 20 30 GBEDMN C=CCn1cc(C(=O)N2CCC[C@H]2CNc2ccnc(-c3nn[nH]n3)n2)nn1 ZINC001573348195 947582087 /nfs/dbraw/zinc/58/20/87/947582087.db2.gz NVKNKBGODZAASM-NSHDSACASA-N 0 1 381.404 -0.427 20 30 GBEDMN C=CCn1cc(C(=O)N[C@@H]2CN(c3cc(C)[nH+]cc3-c3nnn[n-]3)C[C@H]2O)nn1 ZINC001573350551 947598628 /nfs/dbraw/zinc/59/86/28/947598628.db2.gz GHKGKCGFJUXDLQ-IUODEOHRSA-N 0 1 396.415 -0.673 20 30 GBEDMN C=CCn1cc(C(=O)N2C[C@@H](CNc3ccnc(-c4nn[nH]n4)n3)[C@H](C)C2)nn1 ZINC001573350725 947601122 /nfs/dbraw/zinc/60/11/22/947601122.db2.gz JGNYMZLNRJXZBB-VXGBXAGGSA-N 0 1 395.431 -0.324 20 30 GBEDMN C=CCn1cc(C(=O)N2C[C@@H](C)[C@H](Nc3ccnc(-c4nn[nH]n4)n3)C2)nn1 ZINC001573351233 947610356 /nfs/dbraw/zinc/61/03/56/947610356.db2.gz OPXIOSRDYKJUGY-GHMZBOCLSA-N 0 1 381.404 -0.571 20 30 GBEDMN C=CCn1cc(C(=O)NC[C@@H]2CN(c3ccnc(-c4nn[nH]n4)n3)C[C@H]2C)nn1 ZINC001573351317 947612275 /nfs/dbraw/zinc/61/22/75/947612275.db2.gz QMVMWIPIRIIQSM-VXGBXAGGSA-N 0 1 395.431 -0.064 20 30 GBEDMN C=CCn1cc(C(=O)N[C@H]2CCN(c3ccnc(-c4nn[nH]n4)n3)[C@@H]2C)nn1 ZINC001573351563 947616275 /nfs/dbraw/zinc/61/62/75/947616275.db2.gz SDDZPQQWUPUZNA-MNOVXSKESA-N 0 1 381.404 -0.169 20 30 GBEDMN C=CCn1cc(C(=O)N2C[C@@H]3C[C@H]2CN3c2ccnc(-c3nn[nH]n3)n2)nn1 ZINC001573351866 947622108 /nfs/dbraw/zinc/62/21/08/947622108.db2.gz WNMJILCYKJQNCD-QWRGUYRKSA-N 0 1 379.388 -0.463 20 30 GBEDMN C=CCn1cc(C(=O)N2CCC[C@H](Nc3ccnc(-c4nn[nH]n4)n3)C2)nn1 ZINC001573352087 947625312 /nfs/dbraw/zinc/62/53/12/947625312.db2.gz ZMVCJJMTATYSLT-NSHDSACASA-N 0 1 381.404 -0.427 20 30 GBEDMN C[C@H](C#N)C(=O)N1C[C@@H](c2cnn(C)c2)[C@H](Nc2ccncc2-c2nn[nH]n2)C1 ZINC001573571022 947096018 /nfs/dbraw/zinc/09/60/18/947096018.db2.gz WYGKOPUVOBWZFN-DIOULYMOSA-N 0 1 392.427 -0.017 20 30 GBEDMN C[C@@H](C#N)C(=O)N1C[C@@H](c2cnn(C)c2)[C@H](Nc2ccncc2-c2nn[nH]n2)C1 ZINC001573571023 947098179 /nfs/dbraw/zinc/09/81/79/947098179.db2.gz WYGKOPUVOBWZFN-HZUKXOBISA-N 0 1 392.427 -0.017 20 30 GBEDMN C[C@H](C#N)C(=O)NC1CCN(CCNC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CC1 ZINC001573572840 947117998 /nfs/dbraw/zinc/11/79/98/947117998.db2.gz KHHWFNPIGCIVHX-LLVKDONJSA-N 0 1 385.432 -0.335 20 30 GBEDMN C[C@@H](C#N)C(=O)NC1CCN(CCNC(=O)c2ccc(-c3nn[nH]n3)[nH]2)CC1 ZINC001573572842 947117956 /nfs/dbraw/zinc/11/79/56/947117956.db2.gz KHHWFNPIGCIVHX-NSHDSACASA-N 0 1 385.432 -0.335 20 30 GBEDMN C[C@H](C#N)C(=O)NC1CCN(CCNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC1 ZINC001573573040 947119985 /nfs/dbraw/zinc/11/99/85/947119985.db2.gz LLFGAQDHGXWJBL-LLVKDONJSA-N 0 1 385.432 -0.335 20 30 GBEDMN C[C@@H](C#N)C(=O)NC1CCN(CCNC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC1 ZINC001573573041 947119474 /nfs/dbraw/zinc/11/94/74/947119474.db2.gz LLFGAQDHGXWJBL-NSHDSACASA-N 0 1 385.432 -0.335 20 30 GBEDMN C[C@H](C#N)C(=O)NC1CCN(CCNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1 ZINC001573575547 947138828 /nfs/dbraw/zinc/13/88/28/947138828.db2.gz YWOFTRKKXQDIIQ-LLVKDONJSA-N 0 1 385.432 -0.335 20 30 GBEDMN C[C@@H](C#N)C(=O)NC1CCN(CCNC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1 ZINC001573575550 947138695 /nfs/dbraw/zinc/13/86/95/947138695.db2.gz YWOFTRKKXQDIIQ-NSHDSACASA-N 0 1 385.432 -0.335 20 30 GBEDMN C[C@H](C#N)C(=O)NCCN1CCC(NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1 ZINC001573582863 947195664 /nfs/dbraw/zinc/19/56/64/947195664.db2.gz HRCJZVANODHAME-LLVKDONJSA-N 0 1 385.432 -0.335 20 30 GBEDMN C[C@@H](C#N)C(=O)NCCN1CCC(NC(=O)c2c[nH]c(-c3nn[nH]n3)c2)CC1 ZINC001573582865 947196654 /nfs/dbraw/zinc/19/66/54/947196654.db2.gz HRCJZVANODHAME-NSHDSACASA-N 0 1 385.432 -0.335 20 30 GBEDMN C[C@H](C#N)C(=O)NCCN1CCC(NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC1 ZINC001573584411 947221996 /nfs/dbraw/zinc/22/19/96/947221996.db2.gz VLBJSHWUHYQYAF-LLVKDONJSA-N 0 1 385.432 -0.335 20 30 GBEDMN C[C@@H](C#N)C(=O)NCCN1CCC(NC(=O)c2cc(-c3nn[nH]n3)c[nH]2)CC1 ZINC001573584412 947220754 /nfs/dbraw/zinc/22/07/54/947220754.db2.gz VLBJSHWUHYQYAF-NSHDSACASA-N 0 1 385.432 -0.335 20 30 GBEDMN C[C@H](C(=O)N1CCCC1)N1CCN(c2cnc(C#N)c(-c3nn[nH]n3)n2)CC1 ZINC001573627468 947723717 /nfs/dbraw/zinc/72/37/17/947723717.db2.gz BWEUVGAIRJPPHL-GFCCVEGCSA-N 0 1 382.432 -0.339 20 30 GBEDMN C[C@@H](C(=O)N1CCCC1)N1CCN(c2cnc(C#N)c(-c3nn[nH]n3)n2)CC1 ZINC001573627469 947725092 /nfs/dbraw/zinc/72/50/92/947725092.db2.gz BWEUVGAIRJPPHL-LBPRGKRZSA-N 0 1 382.432 -0.339 20 30 GBEDMN CC(C)(C)C#CC(=O)NCCN1CCN(c2ccnc(-c3nn[nH]n3)n2)CC1 ZINC001573792524 949249239 /nfs/dbraw/zinc/24/92/39/949249239.db2.gz AIJVTGLWDGRNSR-UHFFFAOYSA-N 0 1 383.460 -0.056 20 30 GBEDMN C#CCN1CCN(C(=O)C[NH+]2CCC(N3C[C@@H](C(=O)[O-])CC3=O)CC2)CC1 ZINC001588430004 958251519 /nfs/dbraw/zinc/25/15/19/958251519.db2.gz FUNIJURWVKAAMA-HNNXBMFYSA-N 0 1 376.457 -0.839 20 30 GBEDMN C#CCN1CCN(C(=O)C[NH+]2CCC(N3C[C@H](C(=O)[O-])CC3=O)CC2)CC1 ZINC001588430009 958251182 /nfs/dbraw/zinc/25/11/82/958251182.db2.gz FUNIJURWVKAAMA-OAHLLOKOSA-N 0 1 376.457 -0.839 20 30 GBEDMN C#CCN(C(=O)C(=O)N1CCN(C(C)(C)C(=O)[O-])CC1)C1CC[NH+](C)CC1 ZINC001588458989 983484117 /nfs/dbraw/zinc/48/41/17/983484117.db2.gz VYFJMRIMYFCQMF-UHFFFAOYSA-N 0 1 378.473 -0.450 20 30 GBEDMN C#CC[N@@H+](C)CCCNC(=O)C(=O)Nc1cccc(-n2cc(C(=O)[O-])nn2)c1 ZINC001588460999 983488645 /nfs/dbraw/zinc/48/86/45/983488645.db2.gz BAHBDPDZMTZLDA-UHFFFAOYSA-N 0 1 384.396 -0.025 20 30 GBEDMN C#CCNS(=O)(=O)c1ccc(C(=O)N2CC[N@H+](C)C[C@H](C(=O)[O-])C2)cc1 ZINC001588486351 983527380 /nfs/dbraw/zinc/52/73/80/983527380.db2.gz VYNGJBNYLCPJGM-AWEZNQCLSA-N 0 1 379.438 -0.314 20 30 GBEDMN C#CCNS(=O)(=O)c1ccc(C(=O)N2CC[N@H+](C)C[C@@H](C(=O)[O-])C2)cc1 ZINC001588486352 983527214 /nfs/dbraw/zinc/52/72/14/983527214.db2.gz VYNGJBNYLCPJGM-CQSZACIVSA-N 0 1 379.438 -0.314 20 30 GBEDMN C=CCn1c(=O)n(CC=C)c(=O)n(C[N@@H+]2C[C@@H](C(=O)[O-])[C@H](C3CC3)C2)c1=O ZINC001588891249 984487114 /nfs/dbraw/zinc/48/71/14/984487114.db2.gz HDRCKOCVIJXPBM-UONOGXRCSA-N 0 1 376.413 -0.456 20 30 GBEDMN CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+]2CC[C@@H](n3cc(C(=O)[O-])nn3)C2)CC1 ZINC001590949151 991006699 /nfs/dbraw/zinc/00/66/99/991006699.db2.gz NGIDPPNHOOLJQE-GDBMZVCRSA-N 0 1 389.460 -0.085 20 30 GBEDMN CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@@H+]2CC[C@@H](n3cc(C(=O)[O-])nn3)C2)CC1 ZINC001590949151 991006692 /nfs/dbraw/zinc/00/66/92/991006692.db2.gz NGIDPPNHOOLJQE-GDBMZVCRSA-N 0 1 389.460 -0.085 20 30 GBEDMN CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@H+]2CC[C@H](n3cc(C(=O)[O-])nn3)C2)CC1 ZINC001590949152 991006124 /nfs/dbraw/zinc/00/61/24/991006124.db2.gz NGIDPPNHOOLJQE-GOEBONIOSA-N 0 1 389.460 -0.085 20 30 GBEDMN CC(C)[C@@H](C#N)N1CCN(C(=O)C[N@@H+]2CC[C@H](n3cc(C(=O)[O-])nn3)C2)CC1 ZINC001590949152 991006121 /nfs/dbraw/zinc/00/61/21/991006121.db2.gz NGIDPPNHOOLJQE-GOEBONIOSA-N 0 1 389.460 -0.085 20 30 GBEDMN CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+]2CC[C@H](n3cc(C(=O)[O-])nn3)C2)CC1 ZINC001590949153 991006242 /nfs/dbraw/zinc/00/62/42/991006242.db2.gz NGIDPPNHOOLJQE-HOCLYGCPSA-N 0 1 389.460 -0.085 20 30 GBEDMN CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+]2CC[C@H](n3cc(C(=O)[O-])nn3)C2)CC1 ZINC001590949153 991006232 /nfs/dbraw/zinc/00/62/32/991006232.db2.gz NGIDPPNHOOLJQE-HOCLYGCPSA-N 0 1 389.460 -0.085 20 30 GBEDMN CC(C)[C@H](C#N)N1CCN(C(=O)C[N@H+]2CC[C@@H](n3cc(C(=O)[O-])nn3)C2)CC1 ZINC001590949276 991006744 /nfs/dbraw/zinc/00/67/44/991006744.db2.gz NGIDPPNHOOLJQE-ZBFHGGJFSA-N 0 1 389.460 -0.085 20 30 GBEDMN CC(C)[C@H](C#N)N1CCN(C(=O)C[N@@H+]2CC[C@@H](n3cc(C(=O)[O-])nn3)C2)CC1 ZINC001590949276 991006733 /nfs/dbraw/zinc/00/67/33/991006733.db2.gz NGIDPPNHOOLJQE-ZBFHGGJFSA-N 0 1 389.460 -0.085 20 30 GBEDMN CC(C)C[N@H+]1CCO[C@@H](CNC(=O)Cn2cc(C(=O)[O-])cc(C#N)c2=O)C1 ZINC001591365738 992369003 /nfs/dbraw/zinc/36/90/03/992369003.db2.gz BNFVGMAWQULITI-HNNXBMFYSA-N 0 1 376.413 -0.109 20 30 GBEDMN CC(C)C[N@H+]1CCO[C@H](CNC(=O)Cn2cc(C(=O)[O-])cc(C#N)c2=O)C1 ZINC001591365739 992369048 /nfs/dbraw/zinc/36/90/48/992369048.db2.gz BNFVGMAWQULITI-OAHLLOKOSA-N 0 1 376.413 -0.109 20 30 GBEDMN C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC[N@@H+](C)C[C@@H](C(=O)[O-])C1 ZINC001593338700 994928890 /nfs/dbraw/zinc/92/88/90/994928890.db2.gz BGUKHDUIBXDVTF-GXTWGEPZSA-N 0 1 394.453 -0.300 20 30 GBEDMN C[C@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC[N@@H+](C)C[C@H](C(=O)[O-])C1 ZINC001593338704 994928820 /nfs/dbraw/zinc/92/88/20/994928820.db2.gz BGUKHDUIBXDVTF-JSGCOSHPSA-N 0 1 394.453 -0.300 20 30 GBEDMN C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC[N@@H+](C)C[C@H](C(=O)[O-])C1 ZINC001593338706 994928769 /nfs/dbraw/zinc/92/87/69/994928769.db2.gz BGUKHDUIBXDVTF-OCCSQVGLSA-N 0 1 394.453 -0.300 20 30 GBEDMN C[C@@H](NS(=O)(=O)c1cccc(C#N)c1)C(=O)N1CC[N@@H+](C)C[C@@H](C(=O)[O-])C1 ZINC001593338707 994928571 /nfs/dbraw/zinc/92/85/71/994928571.db2.gz BGUKHDUIBXDVTF-TZMCWYRMSA-N 0 1 394.453 -0.300 20 30 GBEDMN C[C@@H]1C[N@@H+](CCC(=O)[O-])CCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21 ZINC001594515404 985875616 /nfs/dbraw/zinc/87/56/16/985875616.db2.gz ODKOPHXMKFARPK-GFCCVEGCSA-N 0 1 394.453 -0.268 20 30 GBEDMN C[C@H]1C[N@@H+](CCC(=O)[O-])CCN1C(=O)C/N=C1/NS(=O)(=O)c2ccccc21 ZINC001594515414 985876045 /nfs/dbraw/zinc/87/60/45/985876045.db2.gz ODKOPHXMKFARPK-LBPRGKRZSA-N 0 1 394.453 -0.268 20 30 GBEDMN CC[C@@](COC)([NH2+]CC(=O)N1CCN(c2oc(C)nc2C#N)CC1)C(=O)[O-] ZINC001595194779 979905192 /nfs/dbraw/zinc/90/51/92/979905192.db2.gz KEPUNIKRXYNXLP-KRWDZBQOSA-N 0 1 379.417 -0.027 20 30 GBEDMN CC[C@](COC)([NH2+]CC(=O)N1CCN(c2oc(C)nc2C#N)CC1)C(=O)[O-] ZINC001595194780 979905080 /nfs/dbraw/zinc/90/50/80/979905080.db2.gz KEPUNIKRXYNXLP-QGZVFWFLSA-N 0 1 379.417 -0.027 20 30 GBEDMN CN(C)C(=O)CN(CC[NH+](C)C)S(=O)(=O)c1ccc(C#N)cc1C(=O)[O-] ZINC001598224774 990911057 /nfs/dbraw/zinc/91/10/57/990911057.db2.gz TZJWIVYPFDQTAZ-UHFFFAOYSA-N 0 1 382.442 -0.103 20 30 GBEDMN C[N@H+]1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C[C@H](C(=O)[O-])C1 ZINC001598605287 993639257 /nfs/dbraw/zinc/63/92/57/993639257.db2.gz YNSRVDOUJYXHDV-GFCCVEGCSA-N 0 1 394.453 -0.410 20 30 GBEDMN C[N@H+]1CCN(C(=O)CC/N=C2/NS(=O)(=O)c3ccccc32)C[C@@H](C(=O)[O-])C1 ZINC001598605288 993640095 /nfs/dbraw/zinc/64/00/95/993640095.db2.gz YNSRVDOUJYXHDV-LBPRGKRZSA-N 0 1 394.453 -0.410 20 30 GBEDMN C[N@H+]1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C[C@H](C(=O)[O-])C1 ZINC001598607146 993684007 /nfs/dbraw/zinc/68/40/07/993684007.db2.gz IGZSEVRKPSCDCH-CYBMUJFWSA-N 0 1 380.426 -0.689 20 30 GBEDMN C[N@H+]1CCN(C(=O)CNS(=O)(=O)c2ccc(C#N)cc2)C[C@@H](C(=O)[O-])C1 ZINC001598607147 993683743 /nfs/dbraw/zinc/68/37/43/993683743.db2.gz IGZSEVRKPSCDCH-ZDUSSCGKSA-N 0 1 380.426 -0.689 20 30 GBEDMN C[N@H+]1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C[C@@H](C(=O)[O-])C1 ZINC001598612242 993800918 /nfs/dbraw/zinc/80/09/18/993800918.db2.gz YZPVQQOYYACHOB-AWEZNQCLSA-N 0 1 394.453 -0.033 20 30 GBEDMN C[N@H+]1CCN(C(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)C[C@H](C(=O)[O-])C1 ZINC001598612245 993800931 /nfs/dbraw/zinc/80/09/31/993800931.db2.gz YZPVQQOYYACHOB-CQSZACIVSA-N 0 1 394.453 -0.033 20 30 GBEDMN COC(=O)c1cc(C#N)ccc1S(=O)(=O)N1CC[N@@H+](C)C[C@@H](C(=O)[O-])C1 ZINC001598918180 997514967 /nfs/dbraw/zinc/51/49/67/997514967.db2.gz SICLJXYRRGVTGT-GFCCVEGCSA-N 0 1 381.410 -0.018 20 30 GBEDMN COC(=O)c1cc(C#N)ccc1S(=O)(=O)N1CC[N@H+](C)C[C@@H](C(=O)[O-])C1 ZINC001598918180 997514954 /nfs/dbraw/zinc/51/49/54/997514954.db2.gz SICLJXYRRGVTGT-GFCCVEGCSA-N 0 1 381.410 -0.018 20 30 GBEDMN COC(=O)c1cc(C#N)ccc1S(=O)(=O)N1CC[N@@H+](C)C[C@H](C(=O)[O-])C1 ZINC001598918181 997515228 /nfs/dbraw/zinc/51/52/28/997515228.db2.gz SICLJXYRRGVTGT-LBPRGKRZSA-N 0 1 381.410 -0.018 20 30 GBEDMN COC(=O)c1cc(C#N)ccc1S(=O)(=O)N1CC[N@H+](C)C[C@H](C(=O)[O-])C1 ZINC001598918181 997515216 /nfs/dbraw/zinc/51/52/16/997515216.db2.gz SICLJXYRRGVTGT-LBPRGKRZSA-N 0 1 381.410 -0.018 20 30 GBEDMN CO[C@@]1(C(=O)[O-])CC[N@@H+](CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)C1 ZINC001599077452 996908996 /nfs/dbraw/zinc/90/89/96/996908996.db2.gz XVNHWHNMZMFLJB-KRWDZBQOSA-N 0 1 377.401 -0.321 20 30 GBEDMN CO[C@]1(C(=O)[O-])CC[N@@H+](CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)C1 ZINC001599077455 996908385 /nfs/dbraw/zinc/90/83/85/996908385.db2.gz XVNHWHNMZMFLJB-QGZVFWFLSA-N 0 1 377.401 -0.321 20 30 GBEDMN N#Cc1cn(CC(=O)NC[C@@]2(O)CC[N@@H+](Cc3ccccc3)C2)c(=O)[n-]c1=O ZINC001628767812 1070793163 /nfs/dbraw/zinc/79/31/63/1070793163.db2.gz TYYYUWGXYVQFQX-IBGZPJMESA-N 0 1 383.408 -0.426 20 30 GBEDMN N#Cc1cn(CC(=O)NC[C@]2(O)CC[N@@H+](Cc3ccccc3)C2)c(=O)[n-]c1=O ZINC001628767813 1070793312 /nfs/dbraw/zinc/79/33/12/1070793312.db2.gz TYYYUWGXYVQFQX-LJQANCHMSA-N 0 1 383.408 -0.426 20 30 GBEDMN CC(C)C[N@H+]1CCO[C@@H](CNC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)C1 ZINC001628774158 1070793626 /nfs/dbraw/zinc/79/36/26/1070793626.db2.gz QFGGFJCJTWVHFF-AWEZNQCLSA-N 0 1 378.433 -0.523 20 30 GBEDMN CC(C)C[N@H+]1CCO[C@H](CNC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)C1 ZINC001628774159 1070793044 /nfs/dbraw/zinc/79/30/44/1070793044.db2.gz QFGGFJCJTWVHFF-CQSZACIVSA-N 0 1 378.433 -0.523 20 30 GBEDMN C[C@@H]1COCC[N@H+]1C1CCN(C(=O)CCn2cc(C#N)c(=O)[n-]c2=O)CC1 ZINC001628856968 1070795994 /nfs/dbraw/zinc/79/59/94/1070795994.db2.gz JSKUULOAMOGDKW-CYBMUJFWSA-N 0 1 375.429 -0.078 20 30 GBEDMN C[C@H]1COCC[N@H+]1C1CCN(C(=O)CCn2cc(C#N)c(=O)[n-]c2=O)CC1 ZINC001628856969 1070795396 /nfs/dbraw/zinc/79/53/96/1070795396.db2.gz JSKUULOAMOGDKW-ZDUSSCGKSA-N 0 1 375.429 -0.078 20 30 GBEDMN COCCNS(=O)(=O)c1ccc(CNC(=O)NCC#CCN(C)C)cc1 ZINC001629281957 1070810660 /nfs/dbraw/zinc/81/06/60/1070810660.db2.gz NPCBITXWEUZMQH-UHFFFAOYSA-N 0 1 382.486 -0.025 20 30 GBEDMN C[C@@H]1C[N@H+](CCCNC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)C[C@H](C)O1 ZINC001629303103 1070809967 /nfs/dbraw/zinc/80/99/67/1070809967.db2.gz NBBWQCMLXPJWEF-BETUJISGSA-N 0 1 378.433 -0.381 20 30 GBEDMN CN1CCN(C(C)(C)CNC(=O)N2C[C@H]3CS(=O)(=O)C[C@]3(C#N)C2)CC1 ZINC001629323911 1070812404 /nfs/dbraw/zinc/81/24/04/1070812404.db2.gz UJGVIUUTNOWZQU-YOEHRIQHSA-N 0 1 383.518 -0.408 20 30 GBEDMN N#Cc1cn(CCNC(=O)[C@]2(O)CC[N@@H+](Cc3ccccc3)C2)c(=O)[n-]c1=O ZINC001630030773 1070853509 /nfs/dbraw/zinc/85/35/09/1070853509.db2.gz WAPSDELDEATFKH-IBGZPJMESA-N 0 1 383.408 -0.426 20 30 GBEDMN N#Cc1cn(CCNC(=O)[C@@]2(O)CC[N@@H+](Cc3ccccc3)C2)c(=O)[n-]c1=O ZINC001630030774 1070852874 /nfs/dbraw/zinc/85/28/74/1070852874.db2.gz WAPSDELDEATFKH-LJQANCHMSA-N 0 1 383.408 -0.426 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N(CCS(C)(=O)=O)C1CC1)c1cc[nH]n1 ZINC001630759561 1070885309 /nfs/dbraw/zinc/88/53/09/1070885309.db2.gz YIELTZMJXKKPRK-UHFFFAOYSA-N 0 1 386.430 -0.271 20 30 GBEDMN COC(=O)[C@@H]1CN(C)CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)C1 ZINC001631142004 1070899306 /nfs/dbraw/zinc/89/93/06/1070899306.db2.gz OMVVAICPTNKFHF-DKASORFFSA-N 0 1 379.417 -0.741 20 30 GBEDMN COC(=O)[C@H]1CN(C)CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)C1 ZINC001631142005 1070899841 /nfs/dbraw/zinc/89/98/41/1070899841.db2.gz OMVVAICPTNKFHF-TZFAWSOVSA-N 0 1 379.417 -0.741 20 30 GBEDMN COC(=O)[C@H]1CN(C)CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)C1 ZINC001631142006 1070900399 /nfs/dbraw/zinc/90/03/99/1070900399.db2.gz OMVVAICPTNKFHF-VCHHOEMESA-N 0 1 379.417 -0.741 20 30 GBEDMN COC(=O)[C@@H]1CN(C)CCN(C(=O)NCCNC(=O)C2N=CC=CC2=O)C1 ZINC001631142007 1070899526 /nfs/dbraw/zinc/89/95/26/1070899526.db2.gz OMVVAICPTNKFHF-XROPSADXSA-N 0 1 379.417 -0.741 20 30 GBEDMN C[C@H](CNC(=O)NCCn1cc(C#N)c(=O)[n-]c1=O)CN1CC[NH+](C)CC1 ZINC001631652166 1070915631 /nfs/dbraw/zinc/91/56/31/1070915631.db2.gz MXOHPOHXGBHHQZ-CYBMUJFWSA-N 0 1 377.449 -0.997 20 30 GBEDMN C[C@@H](CNC(=O)NCCn1cc(C#N)c(=O)[n-]c1=O)CN1CC[NH+](C)CC1 ZINC001631652167 1070915942 /nfs/dbraw/zinc/91/59/42/1070915942.db2.gz MXOHPOHXGBHHQZ-ZDUSSCGKSA-N 0 1 377.449 -0.997 20 30 GBEDMN CN(C)CC#CCNC(=O)CNS(=O)(=O)c1cccc(S(C)(=O)=O)c1 ZINC001631853331 1070922385 /nfs/dbraw/zinc/92/23/85/1070922385.db2.gz VCKUNNZZJJLQDD-UHFFFAOYSA-N 0 1 387.483 -0.950 20 30 GBEDMN O=C(CN=C1NS(=O)(=O)c2ccccc21)N1CCC(c2nn[nH]n2)CC1 ZINC001632650961 1070948024 /nfs/dbraw/zinc/94/80/24/1070948024.db2.gz MHOJITSVHKSHLS-UHFFFAOYSA-N 0 1 375.414 -0.356 20 30 GBEDMN O=C(CCCN=C1NS(=O)(=O)c2ccccc21)N[C@H](CO)Cc1cnc[nH]1 ZINC001632650975 1070948401 /nfs/dbraw/zinc/94/84/01/1070948401.db2.gz NCMCBQYWKJGGKL-ZDUSSCGKSA-N 0 1 391.453 -0.052 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCC[C@H]2OCCNC(=O)[C@H]21)c1cc[nH]n1 ZINC001632872242 1070956126 /nfs/dbraw/zinc/95/61/26/1070956126.db2.gz UJRSYCQPXISUOS-DOMZBBRYSA-N 0 1 393.400 -0.801 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCC[C@H]2OCCNC(=O)[C@@H]21)c1cc[nH]n1 ZINC001632872245 1070956543 /nfs/dbraw/zinc/95/65/43/1070956543.db2.gz UJRSYCQPXISUOS-IUODEOHRSA-N 0 1 393.400 -0.801 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCC[C@@H]2OCCNC(=O)[C@@H]21)c1cc[nH]n1 ZINC001632872247 1070956171 /nfs/dbraw/zinc/95/61/71/1070956171.db2.gz UJRSYCQPXISUOS-SWLSCSKDSA-N 0 1 393.400 -0.801 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCC[C@@H]2OCCNC(=O)[C@H]21)c1cc[nH]n1 ZINC001632872249 1070956149 /nfs/dbraw/zinc/95/61/49/1070956149.db2.gz UJRSYCQPXISUOS-WFASDCNBSA-N 0 1 393.400 -0.801 20 30 GBEDMN C[NH+]1CCN(CCC(C)(C)NC(=O)CCn2cc(C#N)c(=O)[n-]c2=O)CC1 ZINC001633213249 1070970267 /nfs/dbraw/zinc/97/02/67/1070970267.db2.gz QCIYIZLZYJRSLN-UHFFFAOYSA-N 0 1 376.461 -0.257 20 30 GBEDMN C=CCNS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NC)cc1 ZINC001633523511 1070981417 /nfs/dbraw/zinc/98/14/17/1070981417.db2.gz GSHVSRXVVVHTQB-HNNXBMFYSA-N 0 1 391.453 -0.039 20 30 GBEDMN C#CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NC)c1 ZINC001633524222 1070981374 /nfs/dbraw/zinc/98/13/74/1070981374.db2.gz QVSMNVPKYZYEIU-HNNXBMFYSA-N 0 1 389.437 -0.592 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCC(C(=O)NOC)CC1)c1cc[nH]n1 ZINC001633916762 1070994965 /nfs/dbraw/zinc/99/49/65/1070994965.db2.gz PMASXHNVIHTDGP-UHFFFAOYSA-N 0 1 381.389 -0.390 20 30 GBEDMN C=CCN1C(=O)C(=O)N(CC(=O)NCc2n[nH]c(C3CCOCC3)n2)C1=O ZINC001635255518 1071042705 /nfs/dbraw/zinc/04/27/05/1071042705.db2.gz VEMDZTLAHBVNPD-UHFFFAOYSA-N 0 1 376.373 -0.708 20 30 GBEDMN CN(C)CC#CCNC(=O)c1cc(S(N)(=O)=O)ccc1N1CCOCC1 ZINC001635386406 1071046089 /nfs/dbraw/zinc/04/60/89/1071046089.db2.gz IEURUCMCXLKFJX-UHFFFAOYSA-N 0 1 380.470 -0.535 20 30 GBEDMN CN1CCN(c2cc(C(=O)N3C[C@H]4CS(=O)(=O)C[C@]4(C#N)C3)ccn2)CC1 ZINC001635697889 1071054339 /nfs/dbraw/zinc/05/43/39/1071054339.db2.gz QMYYKSISFJZQKS-YJBOKZPZSA-N 0 1 389.481 -0.156 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NC1C[C@H]2CC[C@@H](C1)S2(=O)=O)c1ccn[nH]1 ZINC001636349399 1071078605 /nfs/dbraw/zinc/07/86/05/1071078605.db2.gz JDMUCPCISWUXGV-YOGCLGLASA-N 0 1 398.441 -0.082 20 30 GBEDMN C#CCNS(=O)(=O)N1CCN(C(=O)c2cn[nH]c2-c2cnn(C)c2)CC1 ZINC001636480061 1071085274 /nfs/dbraw/zinc/08/52/74/1071085274.db2.gz KHXRHWYXDNRGKE-UHFFFAOYSA-N 0 1 377.430 -0.964 20 30 GBEDMN C[C@@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCN1CCC(O)CC1 ZINC001636812090 1071101073 /nfs/dbraw/zinc/10/10/73/1071101073.db2.gz QEPQCWVMFCHNIA-CYBMUJFWSA-N 0 1 380.470 -0.202 20 30 GBEDMN C[C@H](NS(=O)(=O)c1ccc(C#N)cc1)C(=O)NCCN1CCC(O)CC1 ZINC001636812095 1071102218 /nfs/dbraw/zinc/10/22/18/1071102218.db2.gz QEPQCWVMFCHNIA-ZDUSSCGKSA-N 0 1 380.470 -0.202 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NC[C@H]1[C@@H](C(=O)OC)C1(F)F)c1ccn[nH]1 ZINC001636957074 1071106968 /nfs/dbraw/zinc/10/69/68/1071106968.db2.gz RPYRBWOJXBWMKY-KWQFWETISA-N 0 1 388.327 -0.136 20 30 GBEDMN C=CCNS(=O)(=O)c1cccc(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NC)c1 ZINC001637057808 1071112350 /nfs/dbraw/zinc/11/23/50/1071112350.db2.gz LFQYGEIHHZXFRD-HNNXBMFYSA-N 0 1 391.453 -0.039 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCC(NC(=O)N(C)C)CC1)c1cc[nH]n1 ZINC001637168936 1071119232 /nfs/dbraw/zinc/11/92/32/1071119232.db2.gz QSSIHGAOJNBMQM-UHFFFAOYSA-N 0 1 394.432 -0.044 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@H](CCO)C1CCOCC1)c1ccn[nH]1 ZINC001638133687 1071159254 /nfs/dbraw/zinc/15/92/54/1071159254.db2.gz UQRGXZWGLHPHJY-CYBMUJFWSA-N 0 1 382.417 -0.013 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N[C@@H](CCO)C1CCOCC1)c1ccn[nH]1 ZINC001638133688 1071159290 /nfs/dbraw/zinc/15/92/90/1071159290.db2.gz UQRGXZWGLHPHJY-ZDUSSCGKSA-N 0 1 382.417 -0.013 20 30 GBEDMN O=C(CN=C1NS(=O)(=O)c2ccccc21)N1CCC[C@H](Cc2nn[nH]n2)C1 ZINC001638182544 1071161201 /nfs/dbraw/zinc/16/12/01/1071161201.db2.gz UWYFRZFBHSFFGD-LLVKDONJSA-N 0 1 389.441 -0.281 20 30 GBEDMN O=C(CN=C1NS(=O)(=O)c2ccccc21)N1CCC[C@@H](Cc2nn[nH]n2)C1 ZINC001638182545 1071160966 /nfs/dbraw/zinc/16/09/66/1071160966.db2.gz UWYFRZFBHSFFGD-NSHDSACASA-N 0 1 389.441 -0.281 20 30 GBEDMN N#Cc1cn(CC(=O)NCc2ccccc2C[N@@H+]2CC[C@H](O)C2)c(=O)[n-]c1=O ZINC001638380816 1071171009 /nfs/dbraw/zinc/17/10/09/1071171009.db2.gz UXAPHXPBSHARGI-INIZCTEOSA-N 0 1 383.408 -0.296 20 30 GBEDMN N#Cc1cn(CC(=O)NCc2ccccc2C[N@@H+]2CC[C@@H](O)C2)c(=O)[n-]c1=O ZINC001638380817 1071170845 /nfs/dbraw/zinc/17/08/45/1071170845.db2.gz UXAPHXPBSHARGI-MRXNPFEDSA-N 0 1 383.408 -0.296 20 30 GBEDMN C#CCNC(=O)C1CCN(C(=O)NCc2n[nH]c(CS(C)(=O)=O)n2)CC1 ZINC001638671635 1071183080 /nfs/dbraw/zinc/18/30/80/1071183080.db2.gz PZJWJXIPDZFNNJ-UHFFFAOYSA-N 0 1 382.446 -0.980 20 30 GBEDMN C#CCN1CCC(NC(=O)[C@H](CC(N)=O)NC(=O)Cc2cccc(F)c2)CC1 ZINC001638678209 1071184188 /nfs/dbraw/zinc/18/41/88/1071184188.db2.gz CXNLUYGJKWHNIZ-KRWDZBQOSA-N 0 1 388.443 -0.058 20 30 GBEDMN C#CCN1CCC(NC(=O)[C@@H](CC(N)=O)NC(=O)Cc2cccc(F)c2)CC1 ZINC001638678210 1071184204 /nfs/dbraw/zinc/18/42/04/1071184204.db2.gz CXNLUYGJKWHNIZ-QGZVFWFLSA-N 0 1 388.443 -0.058 20 30 GBEDMN C#CCN1CCC(NC(=O)[C@@H](NS(=O)(=O)c2cccs2)[C@@H](C)O)CC1 ZINC001638678653 1071184115 /nfs/dbraw/zinc/18/41/15/1071184115.db2.gz PHLQGGIKMWRINJ-DOMZBBRYSA-N 0 1 385.511 -0.010 20 30 GBEDMN C#CCN1CCC(NC(=O)[C@H](NS(=O)(=O)c2cccs2)[C@@H](C)O)CC1 ZINC001638678654 1071184120 /nfs/dbraw/zinc/18/41/20/1071184120.db2.gz PHLQGGIKMWRINJ-IUODEOHRSA-N 0 1 385.511 -0.010 20 30 GBEDMN C#CCN1CCC(NC(=O)[C@H](NS(=O)(=O)c2cccs2)[C@H](C)O)CC1 ZINC001638678655 1071184285 /nfs/dbraw/zinc/18/42/85/1071184285.db2.gz PHLQGGIKMWRINJ-SWLSCSKDSA-N 0 1 385.511 -0.010 20 30 GBEDMN C#CCN1CCC(NC(=O)[C@@H](NS(=O)(=O)c2cccs2)[C@H](C)O)CC1 ZINC001638678656 1071184107 /nfs/dbraw/zinc/18/41/07/1071184107.db2.gz PHLQGGIKMWRINJ-WFASDCNBSA-N 0 1 385.511 -0.010 20 30 GBEDMN COC(=O)C1CC2(C1)C[C@@H](NC(=O)NCC#CCN(C)C)CCS2(=O)=O ZINC001638897178 1071194108 /nfs/dbraw/zinc/19/41/08/1071194108.db2.gz GZRGUHMCHCGATH-UUCFBXCCSA-N 0 1 385.486 -0.250 20 30 GBEDMN COC(=O)C1CC2(C1)C[C@H](NC(=O)NCC#CCN(C)C)CCS2(=O)=O ZINC001638897179 1071193766 /nfs/dbraw/zinc/19/37/66/1071193766.db2.gz GZRGUHMCHCGATH-XOYHFGRZSA-N 0 1 385.486 -0.250 20 30 GBEDMN CN(C)CC#CCNC(=O)N1CCN(c2ccc(S(N)(=O)=O)cc2)CC1 ZINC001639131211 1071201209 /nfs/dbraw/zinc/20/12/09/1071201209.db2.gz ZTPCOXGEXPPFTA-UHFFFAOYSA-N 0 1 379.486 -0.269 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCN(C)CCN(C)CC1)c1ccn[nH]1 ZINC001639336954 1071210205 /nfs/dbraw/zinc/21/02/05/1071210205.db2.gz RXHTUOKWUXCVPT-UHFFFAOYSA-N 0 1 380.449 -0.601 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1C[C@@H]2CCC[C@]2(C(N)=O)C1)c1cc[nH]n1 ZINC001639604811 1071219112 /nfs/dbraw/zinc/21/91/12/1071219112.db2.gz GWWPJRCFUVWCMI-GTNSWQLSSA-N 0 1 377.401 -0.193 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CC(N2CCN(C)CC2)C1)c1ccn[nH]1 ZINC001639827139 1071228261 /nfs/dbraw/zinc/22/82/61/1071228261.db2.gz HSIAJMJELPEXOR-UHFFFAOYSA-N 0 1 378.433 -0.848 20 30 GBEDMN Cn1c(=O)[n-]c(N[C@@H](Cc2ccccc2)C(=O)N2CC[NH+](C)CC2)c(C#N)c1=O ZINC001640412314 1071244998 /nfs/dbraw/zinc/24/49/98/1071244998.db2.gz WBTLWXFRWJBMKQ-INIZCTEOSA-N 0 1 396.451 -0.258 20 30 GBEDMN Cn1c(=O)[n-]c(N[C@H](Cc2ccccc2)C(=O)N2CC[NH+](C)CC2)c(C#N)c1=O ZINC001640412315 1071244876 /nfs/dbraw/zinc/24/48/76/1071244876.db2.gz WBTLWXFRWJBMKQ-MRXNPFEDSA-N 0 1 396.451 -0.258 20 30 GBEDMN C=CCN1C(=O)N=NC1SCC(=O)NC1CCN(S(C)(=O)=O)CC1 ZINC001641002736 1071261654 /nfs/dbraw/zinc/26/16/54/1071261654.db2.gz DHYRLTWCRVJIFK-UHFFFAOYSA-N 0 1 375.476 -0.198 20 30 GBEDMN N#Cc1cn(CCNC(=O)[C@@H]2C[N@@H+](Cc3ccccc3)CCO2)c(=O)[n-]c1=O ZINC001641967507 1071287085 /nfs/dbraw/zinc/28/70/85/1071287085.db2.gz BUTRYSJAOLEVJM-INIZCTEOSA-N 0 1 383.408 -0.162 20 30 GBEDMN N#Cc1cn(CCNC(=O)[C@@H]2C[N@H+](Cc3ccccc3)CCO2)c(=O)[n-]c1=O ZINC001641967507 1071287076 /nfs/dbraw/zinc/28/70/76/1071287076.db2.gz BUTRYSJAOLEVJM-INIZCTEOSA-N 0 1 383.408 -0.162 20 30 GBEDMN N#Cc1cn(CCNC(=O)[C@H]2C[N@@H+](Cc3ccccc3)CCO2)c(=O)[n-]c1=O ZINC001641967508 1071287204 /nfs/dbraw/zinc/28/72/04/1071287204.db2.gz BUTRYSJAOLEVJM-MRXNPFEDSA-N 0 1 383.408 -0.162 20 30 GBEDMN N#Cc1cn(CCNC(=O)[C@H]2C[N@H+](Cc3ccccc3)CCO2)c(=O)[n-]c1=O ZINC001641967508 1071287200 /nfs/dbraw/zinc/28/72/00/1071287200.db2.gz BUTRYSJAOLEVJM-MRXNPFEDSA-N 0 1 383.408 -0.162 20 30 GBEDMN N#Cc1cn(CCC(=O)N2CC[NH+](CCc3ccncc3)CC2)c(=O)[n-]c1=O ZINC001641990064 1071288636 /nfs/dbraw/zinc/28/86/36/1071288636.db2.gz HHMJGIDLGUSZBP-UHFFFAOYSA-N 0 1 382.424 -0.007 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCC1(S(=O)(=O)CC)CC1)c1ccn[nH]1 ZINC001642003277 1071288471 /nfs/dbraw/zinc/28/84/71/1071288471.db2.gz WKSDXAAYZSXUNW-UHFFFAOYSA-N 0 1 386.430 -0.223 20 30 GBEDMN N#Cc1cn(CCC(=O)N[C@@H]2C[C@@H]([NH+]3CCOCC3)C23CCC3)c(=O)[n-]c1=O ZINC001642341002 1071293874 /nfs/dbraw/zinc/29/38/74/1071293874.db2.gz PYWWDAGIPPEUGO-HUUCEWRRSA-N 0 1 387.440 -0.030 20 30 GBEDMN CN(C)CC#CCNC(=O)c1cc(S(=O)(=O)NCC(N)=O)ccc1Cl ZINC001642510222 1071300867 /nfs/dbraw/zinc/30/08/67/1071300867.db2.gz QFMODNIRPVUNNY-UHFFFAOYSA-N 0 1 386.861 -0.602 20 30 GBEDMN COC[C@]1(CO)CCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)C1 ZINC001643116675 1071321620 /nfs/dbraw/zinc/32/16/20/1071321620.db2.gz AFKRUJQCDGVNCA-GOSISDBHSA-N 0 1 377.445 -0.166 20 30 GBEDMN COC[C@@]1(CO)CCN(CC(=O)N2CCN(c3oc(C)nc3C#N)CC2)C1 ZINC001643116676 1071321677 /nfs/dbraw/zinc/32/16/77/1071321677.db2.gz AFKRUJQCDGVNCA-SFHVURJKSA-N 0 1 377.445 -0.166 20 30 GBEDMN C=CCN1C(=O)C(=O)N(CC(=O)N2CC[C@](C)(NC(=O)C(F)(F)F)C2)C1=O ZINC001643118029 1071322962 /nfs/dbraw/zinc/32/29/62/1071322962.db2.gz HZKJVAVYSQGKRS-AWEZNQCLSA-N 0 1 390.318 -0.367 20 30 GBEDMN C=CCN1C(=O)C(=O)N(CC(=O)N2CC[C@@](C)(NC(=O)C(F)(F)F)C2)C1=O ZINC001643118030 1071322061 /nfs/dbraw/zinc/32/20/61/1071322061.db2.gz HZKJVAVYSQGKRS-CQSZACIVSA-N 0 1 390.318 -0.367 20 30 GBEDMN CCOC(=O)c1ccc(S(=O)(=O)NCC(=O)NCC#CCN(C)C)cc1 ZINC001643409708 1071334061 /nfs/dbraw/zinc/33/40/61/1071334061.db2.gz RBNTYBHMXXNZME-UHFFFAOYSA-N 0 1 381.454 -0.177 20 30 GBEDMN C=CCN1C(=O)C(=O)N(CC(=O)Nc2cc(N3CCN(C)CC3)ccn2)C1=O ZINC001643434437 1071335147 /nfs/dbraw/zinc/33/51/47/1071335147.db2.gz AVIRNJOKALADPQ-UHFFFAOYSA-N 0 1 386.412 -0.251 20 30 GBEDMN Cc1c(C#N)c(=O)n(CC(=O)NC[C@H]2CN(CC(C)C)CCO2)c(=O)n1C ZINC001644133706 1071362197 /nfs/dbraw/zinc/36/21/97/1071362197.db2.gz IMDIXWPENDSTNG-AWEZNQCLSA-N 0 1 377.445 -0.800 20 30 GBEDMN Cc1c(C#N)c(=O)n(CC(=O)NC[C@@H]2CN(CC(C)C)CCO2)c(=O)n1C ZINC001644133707 1071362301 /nfs/dbraw/zinc/36/23/01/1071362301.db2.gz IMDIXWPENDSTNG-CQSZACIVSA-N 0 1 377.445 -0.800 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CC[C@@H]2CS(=O)(=O)C[C@@H]2C1)c1cc[nH]n1 ZINC001644151367 1071363790 /nfs/dbraw/zinc/36/37/90/1071363790.db2.gz HOJYBGRHMWWPPQ-NEPJUHHUSA-N 0 1 398.441 -0.413 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CC[C@H]2CS(=O)(=O)C[C@H]2C1)c1cc[nH]n1 ZINC001644151371 1071363733 /nfs/dbraw/zinc/36/37/33/1071363733.db2.gz HOJYBGRHMWWPPQ-NWDGAFQWSA-N 0 1 398.441 -0.413 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CC[C@H]2CS(=O)(=O)C[C@@H]2C1)c1cc[nH]n1 ZINC001644151372 1071363534 /nfs/dbraw/zinc/36/35/34/1071363534.db2.gz HOJYBGRHMWWPPQ-RYUDHWBXSA-N 0 1 398.441 -0.413 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CC[C@@H]2CS(=O)(=O)C[C@H]2C1)c1cc[nH]n1 ZINC001644151373 1071363450 /nfs/dbraw/zinc/36/34/50/1071363450.db2.gz HOJYBGRHMWWPPQ-VXGBXAGGSA-N 0 1 398.441 -0.413 20 30 GBEDMN C#CCNS(=O)(=O)N1CCN(C(=O)c2cn[nH]c2-c2cnn(CC)c2)CC1 ZINC001644285068 1071369424 /nfs/dbraw/zinc/36/94/24/1071369424.db2.gz GTNSWLDESXRXGZ-UHFFFAOYSA-N 0 1 391.457 -0.482 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCC(C)(C)CS(C)(=O)=O)c1ccn[nH]1 ZINC001644333889 1071371750 /nfs/dbraw/zinc/37/17/50/1071371750.db2.gz OPIVOWMOVYFRCN-UHFFFAOYSA-N 0 1 388.446 -0.120 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1C[C@H]2CN(C(C)=O)C[C@H]2C1)c1cc[nH]n1 ZINC001644493453 1071378469 /nfs/dbraw/zinc/37/84/69/1071378469.db2.gz VBBMNSXNDMUZAF-BETUJISGSA-N 0 1 377.401 -0.370 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCC[C@H]1CCCS1(=O)=O)c1ccn[nH]1 ZINC001644593756 1071384290 /nfs/dbraw/zinc/38/42/90/1071384290.db2.gz UXEIHEWWOYQFKP-LLVKDONJSA-N 0 1 386.430 -0.223 20 30 GBEDMN CCOC(=O)CON=C(C(=O)NCC[C@@H]1CCCS1(=O)=O)c1ccn[nH]1 ZINC001644593757 1071383921 /nfs/dbraw/zinc/38/39/21/1071383921.db2.gz UXEIHEWWOYQFKP-NSHDSACASA-N 0 1 386.430 -0.223 20 30 GBEDMN C#CC[N@@H+]1CCC[C@H](NC(=O)c2[n-]n(-c3nc(C)cc(C)n3)c(=O)c2CCO)C1 ZINC001645274685 1071415686 /nfs/dbraw/zinc/41/56/86/1071415686.db2.gz TYKUZCJOHQSMNV-HNNXBMFYSA-N 0 1 398.467 -0.065 20 30 GBEDMN C#CC[N@H+]1CCC[C@H](NC(=O)c2[n-]n(-c3nc(C)cc(C)n3)c(=O)c2CCO)C1 ZINC001645274685 1071415683 /nfs/dbraw/zinc/41/56/83/1071415683.db2.gz TYKUZCJOHQSMNV-HNNXBMFYSA-N 0 1 398.467 -0.065 20 30 GBEDMN C#CC[N@@H+]1CCC[C@@H](NC(=O)c2[n-]n(-c3nc(C)cc(C)n3)c(=O)c2CCO)C1 ZINC001645274686 1071415756 /nfs/dbraw/zinc/41/57/56/1071415756.db2.gz TYKUZCJOHQSMNV-OAHLLOKOSA-N 0 1 398.467 -0.065 20 30 GBEDMN C#CC[N@H+]1CCC[C@@H](NC(=O)c2[n-]n(-c3nc(C)cc(C)n3)c(=O)c2CCO)C1 ZINC001645274686 1071415755 /nfs/dbraw/zinc/41/57/55/1071415755.db2.gz TYKUZCJOHQSMNV-OAHLLOKOSA-N 0 1 398.467 -0.065 20 30 GBEDMN Cc1nc(C#N)c(N2CCN(C(=O)CN3C[C@@H](C)N(CCO)[C@@H](C)C3)CC2)o1 ZINC001645689738 1071429241 /nfs/dbraw/zinc/42/92/41/1071429241.db2.gz ZSYSWQRPVJEXHP-GASCZTMLSA-N 0 1 390.488 -0.110 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1C[C@@H]2CS(=O)(=O)C[C@@H]2C1)c1cc[nH]n1 ZINC001645789941 1071432489 /nfs/dbraw/zinc/43/24/89/1071432489.db2.gz KHRBPFMPXLMEGP-PHIMTYICSA-N 0 1 384.414 -0.804 20 30 GBEDMN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2C[C@@H](O)[C@H](CO)C2)CC1 ZINC001646102258 1071440597 /nfs/dbraw/zinc/44/05/97/1071440597.db2.gz WNVKTNGAVMNKTO-CGTJXYLNSA-N 0 1 376.432 -0.180 20 30 GBEDMN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2C[C@H](O)[C@H](CO)C2)CC1 ZINC001646102259 1071440972 /nfs/dbraw/zinc/44/09/72/1071440972.db2.gz WNVKTNGAVMNKTO-JQHSSLGASA-N 0 1 376.432 -0.180 20 30 GBEDMN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2C[C@H](CO)[C@H](O)C2)CC1 ZINC001646102260 1071440912 /nfs/dbraw/zinc/44/09/12/1071440912.db2.gz WNVKTNGAVMNKTO-KBAYOESNSA-N 0 1 376.432 -0.180 20 30 GBEDMN N#C[C@H](c1ccc(F)cc1)N1CCN(C(=O)CN2C[C@H](O)[C@@H](CO)C2)CC1 ZINC001646102261 1071440883 /nfs/dbraw/zinc/44/08/83/1071440883.db2.gz WNVKTNGAVMNKTO-NXHRZFHOSA-N 0 1 376.432 -0.180 20 30 GBEDMN C[NH+](C)[C@]1(C(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)COc2ccccc2C1 ZINC001646147489 1071441684 /nfs/dbraw/zinc/44/16/84/1071441684.db2.gz JHAGBIYWADIDDJ-IBGZPJMESA-N 0 1 383.408 -0.128 20 30 GBEDMN C[NH+](C)[C@@]1(C(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)COc2ccccc2C1 ZINC001646147490 1071441822 /nfs/dbraw/zinc/44/18/22/1071441822.db2.gz JHAGBIYWADIDDJ-LJQANCHMSA-N 0 1 383.408 -0.128 20 30 GBEDMN CN1CCN(c2cc(C(=O)N3C[C@H]4CS(=O)(=O)C[C@@]4(C#N)C3)ccn2)CC1 ZINC001648155890 1071471649 /nfs/dbraw/zinc/47/16/49/1071471649.db2.gz QMYYKSISFJZQKS-MAUKXSAKSA-N 0 1 389.481 -0.156 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCC([C@@H](F)C(N)=O)CC1)c1cc[nH]n1 ZINC001648205787 1071474408 /nfs/dbraw/zinc/47/44/08/1071474408.db2.gz BHYMRQXIRXQJKY-CYBMUJFWSA-N 0 1 383.380 -0.245 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCC([C@H](F)C(N)=O)CC1)c1cc[nH]n1 ZINC001648205791 1071474438 /nfs/dbraw/zinc/47/44/38/1071474438.db2.gz BHYMRQXIRXQJKY-ZDUSSCGKSA-N 0 1 383.380 -0.245 20 30 GBEDMN N#Cc1cn(C2CN(C(=O)[C@]3(O)CC[N@@H+](Cc4ccccc4)C3)C2)c(=O)[n-]c1=O ZINC001648787009 1072141950 /nfs/dbraw/zinc/14/19/50/1072141950.db2.gz FYYIVKMXEGBVSX-FQEVSTJZSA-N 0 1 395.419 -0.159 20 30 GBEDMN N#Cc1cn(C2CN(C(=O)[C@@]3(O)CC[N@@H+](Cc4ccccc4)C3)C2)c(=O)[n-]c1=O ZINC001648787010 1072141931 /nfs/dbraw/zinc/14/19/31/1072141931.db2.gz FYYIVKMXEGBVSX-HXUWFJFHSA-N 0 1 395.419 -0.159 20 30 GBEDMN CCOC(=O)[C@@H]1CCC[N@@H+](CC(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)C1 ZINC001648790911 1072235955 /nfs/dbraw/zinc/23/59/55/1072235955.db2.gz YWGXNCZAXSBOFH-GFCCVEGCSA-N 0 1 389.412 -0.521 20 30 GBEDMN CCOC(=O)[C@@H]1CCC[N@H+](CC(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)C1 ZINC001648790911 1072235947 /nfs/dbraw/zinc/23/59/47/1072235947.db2.gz YWGXNCZAXSBOFH-GFCCVEGCSA-N 0 1 389.412 -0.521 20 30 GBEDMN CCOC(=O)[C@H]1CCC[N@@H+](CC(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)C1 ZINC001648790912 1072235596 /nfs/dbraw/zinc/23/55/96/1072235596.db2.gz YWGXNCZAXSBOFH-LBPRGKRZSA-N 0 1 389.412 -0.521 20 30 GBEDMN CCOC(=O)[C@H]1CCC[N@H+](CC(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)C1 ZINC001648790912 1072235592 /nfs/dbraw/zinc/23/55/92/1072235592.db2.gz YWGXNCZAXSBOFH-LBPRGKRZSA-N 0 1 389.412 -0.521 20 30 GBEDMN O=C(CCNC(=O)C1N=CC=CC1=O)NC[C@@]1(CO)COC[C@@H]2CCCN21 ZINC001648908679 1072390463 /nfs/dbraw/zinc/39/04/63/1072390463.db2.gz QQDWWYNTZIKKRA-UICXSKTBSA-N 0 1 378.429 -0.755 20 30 GBEDMN O=C(CCNC(=O)C1N=CC=CC1=O)NC[C@@]1(CO)COC[C@@H]2CCCN21 ZINC001648908681 1072389442 /nfs/dbraw/zinc/38/94/42/1072389442.db2.gz QQDWWYNTZIKKRA-WSSIYCQZSA-N 0 1 378.429 -0.755 20 30 GBEDMN C#CCNS(=O)(=O)N1CCN(C(=O)c2ccc(Cc3nc[nH]n3)cc2)CC1 ZINC001650845974 1071506751 /nfs/dbraw/zinc/50/67/51/1071506751.db2.gz CWMONMWBAXUJET-UHFFFAOYSA-N 0 1 388.453 -0.379 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCC2(CCNC2=O)CC1)c1cc[nH]n1 ZINC001651364583 1071522787 /nfs/dbraw/zinc/52/27/87/1071522787.db2.gz CLHMHVGGNYZAAA-UHFFFAOYSA-N 0 1 377.401 -0.178 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCC[C@@H](NC(=O)NC)C1)c1cc[nH]n1 ZINC001651738457 1071527518 /nfs/dbraw/zinc/52/75/18/1071527518.db2.gz JQGZQHMPQJVNTO-LLVKDONJSA-N 0 1 380.405 -0.387 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CCC[C@H](NC(=O)NC)C1)c1cc[nH]n1 ZINC001651738458 1071527696 /nfs/dbraw/zinc/52/76/96/1071527696.db2.gz JQGZQHMPQJVNTO-NSHDSACASA-N 0 1 380.405 -0.387 20 30 GBEDMN CCN(CC)C(=O)CN1CCC(Nc2c(C#N)c(=O)n(C)c(=O)n2C)CC1 ZINC001651977958 1071532599 /nfs/dbraw/zinc/53/25/99/1071532599.db2.gz JYYFGLVGKUCYFU-UHFFFAOYSA-N 0 1 376.461 -0.300 20 30 GBEDMN CCOC(=O)CON=C(C(=O)N1CC(N2CCN(CC)CC2)C1)c1ccn[nH]1 ZINC001652628417 1071542701 /nfs/dbraw/zinc/54/27/01/1071542701.db2.gz CDFWMNGKLAGBHS-UHFFFAOYSA-N 0 1 392.460 -0.458 20 30 GBEDMN C#CCNS(=O)(=O)c1cccc(C(=O)N[C@H](Cc2cnc[nH]2)C(=O)OC)c1 ZINC001652702588 1071544603 /nfs/dbraw/zinc/54/46/03/1071544603.db2.gz FMJSVLHFSJUXDA-OAHLLOKOSA-N 0 1 390.421 -0.165 20 30 GBEDMN N#Cc1ccccc1NC(=O)CCN[C@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC001653728146 1071564471 /nfs/dbraw/zinc/56/44/71/1071564471.db2.gz PGNUGLYXTADPJY-DLBZAZTESA-N 0 1 392.481 -0.026 20 30 GBEDMN N#Cc1ccccc1NC(=O)CCN[C@@H]1CS(=O)(=O)C[C@H]1N1CCOCC1 ZINC001653728147 1071564542 /nfs/dbraw/zinc/56/45/42/1071564542.db2.gz PGNUGLYXTADPJY-IAGOWNOFSA-N 0 1 392.481 -0.026 20 30 GBEDMN N#Cc1ccccc1NC(=O)CCN[C@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC001653728148 1071564533 /nfs/dbraw/zinc/56/45/33/1071564533.db2.gz PGNUGLYXTADPJY-IRXDYDNUSA-N 0 1 392.481 -0.026 20 30 GBEDMN N#Cc1ccccc1NC(=O)CCN[C@@H]1CS(=O)(=O)C[C@@H]1N1CCOCC1 ZINC001653728149 1071564447 /nfs/dbraw/zinc/56/44/47/1071564447.db2.gz PGNUGLYXTADPJY-SJORKVTESA-N 0 1 392.481 -0.026 20 30 GBEDMN N#C[C@H](c1cccs1)N1CCN(C(=O)CN2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)CC1 ZINC001654514548 1071578280 /nfs/dbraw/zinc/57/82/80/1071578280.db2.gz NGTGJSQZCRTHOZ-HZSPNIEDSA-N 0 1 387.465 -0.339 20 30 GBEDMN N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)CC1 ZINC001654514549 1071578667 /nfs/dbraw/zinc/57/86/67/1071578667.db2.gz NGTGJSQZCRTHOZ-MJBXVCDLSA-N 0 1 387.465 -0.339 20 30 GBEDMN Cc1nc(C#N)c(N2CCN(C(=O)CN3C[C@@H]4C(=O)N(C)C(=O)[C@@H]4C3)CC2)o1 ZINC001654538207 1071578646 /nfs/dbraw/zinc/57/86/46/1071578646.db2.gz PXIUJZQHFQUCAI-BETUJISGSA-N 0 1 386.412 -0.950 20 30 GBEDMN CNC(=O)C1(NCC(=O)N2CCN(c3oc(C)nc3C#N)CC2)CCOCC1 ZINC001654805551 1071585323 /nfs/dbraw/zinc/58/53/23/1071585323.db2.gz VQYFESYKAKCNPL-UHFFFAOYSA-N 0 1 390.444 -0.612 20 30 GBEDMN C#CC1(O)CCN([C@@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1 ZINC001655172603 1071590642 /nfs/dbraw/zinc/59/06/42/1071590642.db2.gz LHKOCIUBLWPDAQ-AWEZNQCLSA-N 0 1 379.482 -0.159 20 30 GBEDMN C#CC1(O)CCN([C@H](C)C(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1 ZINC001655172604 1071590326 /nfs/dbraw/zinc/59/03/26/1071590326.db2.gz LHKOCIUBLWPDAQ-CQSZACIVSA-N 0 1 379.482 -0.159 20 30 GBEDMN N#CCCN1CCN(CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1 ZINC001655363749 1071593759 /nfs/dbraw/zinc/59/37/59/1071593759.db2.gz ZCWDQVSZJAJJHL-UHFFFAOYSA-N 0 1 393.513 -0.086 20 30 GBEDMN N#C[C@]12CN(CC3=Nc4ccccc4S(=O)(=O)N3)C[C@H]1CS(=O)(=O)C2 ZINC001655770535 1071600425 /nfs/dbraw/zinc/60/04/25/1071600425.db2.gz INHLBZOPYGJCFZ-XHDPSFHLSA-N 0 1 380.451 -0.121 20 30 GBEDMN C=C[C@@H]1OCC[C@H]1C(=O)N1C[C@@H](c2cnn(C)c2)[C@H](NCC(=O)NCC#N)C1 ZINC001656412102 1071607331 /nfs/dbraw/zinc/60/73/31/1071607331.db2.gz MTIFZJDQLZAURK-TWMKSMIVSA-N 0 1 386.456 -0.465 20 30 GBEDMN COCC#CCN[C@@H]1CN(C(=O)[C@H]2CC[C@@H](C(N)=O)C2)C[C@H]1c1cnn(C)c1 ZINC001656412189 1071607428 /nfs/dbraw/zinc/60/74/28/1071607428.db2.gz QAKXHUDDTHRRMV-MXSMSXNCSA-N 0 1 387.484 -0.145 20 30 GBEDMN C=CCNC(=O)c1cccc(S(=O)(=O)N[C@@H](Cc2cnc[nH]2)C(=O)NC)c1 ZINC001656953836 1071615994 /nfs/dbraw/zinc/61/59/94/1071615994.db2.gz RBCKFOCSFLLAIU-HNNXBMFYSA-N 0 1 391.453 -0.039 20 30 GBEDMN NC(=O)[C@H]1CN(CC(=O)NCC#Cc2cccc(C(F)(F)F)c2)C[C@@H]1C(N)=O ZINC001659417505 1071631241 /nfs/dbraw/zinc/63/12/41/1071631241.db2.gz OSNRBZVAZJXDCP-KBPBESRZSA-N 0 1 396.369 -0.308 20 30 GBEDMN NC(=O)[C@H]1CN(CC(=O)NCC#Cc2cccc(C(F)(F)F)c2)C[C@H]1C(N)=O ZINC001659417506 1071631180 /nfs/dbraw/zinc/63/11/80/1071631180.db2.gz OSNRBZVAZJXDCP-OKILXGFUSA-N 0 1 396.369 -0.308 20 30 GBEDMN NC(=O)[C@@H]1CN(CC(=O)NCC#Cc2cccc(C(F)(F)F)c2)C[C@H]1C(N)=O ZINC001659417507 1071630952 /nfs/dbraw/zinc/63/09/52/1071630952.db2.gz OSNRBZVAZJXDCP-ZIAGYGMSSA-N 0 1 396.369 -0.308 20 30 GBEDMN N#C[C@@]12CN(CC3=Nc4ccccc4S(=O)(=O)N3)C[C@H]1CS(=O)(=O)C2 ZINC001660309648 1071641176 /nfs/dbraw/zinc/64/11/76/1071641176.db2.gz INHLBZOPYGJCFZ-NHYWBVRUSA-N 0 1 380.451 -0.121 20 30 GBEDMN N#Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ncc[nH]3)CC2)cc1 ZINC001660629248 1071645434 /nfs/dbraw/zinc/64/54/34/1071645434.db2.gz VYPIPUDJKVWSHP-UHFFFAOYSA-N 0 1 381.439 -0.023 20 30 GBEDMN CN(C)CC(=O)N1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2C#N)CC1 ZINC001660814255 1071646820 /nfs/dbraw/zinc/64/68/20/1071646820.db2.gz PPVXWEKBQHPZEZ-UHFFFAOYSA-N 0 1 381.414 -0.139 20 30 GBEDMN CN(CC(=O)NCC#N)C[C@H]1CCCN(C(=O)[C@@H]2OC[C@@H]3COCC[C@H]23)C1 ZINC001661221618 1071653345 /nfs/dbraw/zinc/65/33/45/1071653345.db2.gz YPQZVOYGBWVRMZ-MUQADHOPSA-N 0 1 378.473 -0.152 20 30 GBEDMN CN(CC(=O)NCC#N)C[C@@H]1CCCN(C(=O)[C@@H]2OC[C@@H]3COCC[C@H]23)C1 ZINC001661221619 1071653583 /nfs/dbraw/zinc/65/35/83/1071653583.db2.gz YPQZVOYGBWVRMZ-NBOOPKSLSA-N 0 1 378.473 -0.152 20 30 GBEDMN CN1CCN(CCCS(=O)(=O)NCCNC(=O)C2N=CC=CC2=O)CC1 ZINC001662000988 1071663428 /nfs/dbraw/zinc/66/34/28/1071663428.db2.gz JHODHCQGGXYTIS-FOCLMDBBSA-N 0 1 385.490 -0.930 20 30 GBEDMN CN1CCN(CCCS(=O)(=O)NCCNC(=O)C2N=CC=CC2=O)CC1 ZINC001662000989 1071663568 /nfs/dbraw/zinc/66/35/68/1071663568.db2.gz JHODHCQGGXYTIS-NXVVXOECSA-N 0 1 385.490 -0.930 20 30 GBEDMN C#CCN(C1CCN(C)CC1)S(=O)(=O)c1ccc2[nH]c(=O)c(=O)[nH]c2c1 ZINC001666340250 1071745470 /nfs/dbraw/zinc/74/54/70/1071745470.db2.gz PQHUWNLIDGYMAG-UHFFFAOYSA-N 0 1 376.438 -0.066 20 30 GBEDMN CN1CCN(C(C)(C)CNC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)CC1 ZINC001666489090 1071749289 /nfs/dbraw/zinc/74/92/89/1071749289.db2.gz UJGVIUUTNOWZQU-WMLDXEAASA-N 0 1 383.518 -0.408 20 30 GBEDMN C#CCNS(=O)(=O)N1CCN(C(=O)Nc2cnn(-c3ccncc3)c2)CC1 ZINC001667389164 1071759280 /nfs/dbraw/zinc/75/92/80/1071759280.db2.gz SYKQZMQKDIAIMT-UHFFFAOYSA-N 0 1 389.441 -0.116 20 30 GBEDMN COC(=O)C1(C#N)CCN(C(=O)N[C@H]2CCN(CCN3CCOCC3)C2)CC1 ZINC001668778176 1071772406 /nfs/dbraw/zinc/77/24/06/1071772406.db2.gz GFEKVYWCKQMSPC-INIZCTEOSA-N 0 1 393.488 -0.119 20 30 GBEDMN COC(=O)C1(C#N)CCN(C(=O)N[C@@H]2CCN(CCN3CCOCC3)C2)CC1 ZINC001668778177 1071772480 /nfs/dbraw/zinc/77/24/80/1071772480.db2.gz GFEKVYWCKQMSPC-MRXNPFEDSA-N 0 1 393.488 -0.119 20 30 GBEDMN C[C@H]1[C@@H](NC(=O)C(F)(F)F)CCCN1S(=O)(=O)N1CCO[C@H](C#N)C1 ZINC001670029706 1071788524 /nfs/dbraw/zinc/78/85/24/1071788524.db2.gz AKMBVQYRPAHIAE-AXFHLTTASA-N 0 1 384.380 -0.013 20 30 GBEDMN C[C@H]1[C@@H](NC(=O)C(F)(F)F)CCCN1S(=O)(=O)N1CCO[C@@H](C#N)C1 ZINC001670029707 1071788220 /nfs/dbraw/zinc/78/82/20/1071788220.db2.gz AKMBVQYRPAHIAE-DCAQKATOSA-N 0 1 384.380 -0.013 20 30 GBEDMN C#CCNS(=O)(=O)N1CCN(S(=O)(=O)c2cc(O)cc(F)c2)CC1 ZINC001671154906 1070967445 /nfs/dbraw/zinc/96/74/45/1070967445.db2.gz SQTWMTKLNRDSLP-UHFFFAOYSA-N 0 1 377.419 -0.695 20 30 GBEDMN CC(C)CN1CCO[C@@H](CNC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)C1 ZINC001674394553 1071825726 /nfs/dbraw/zinc/82/57/26/1071825726.db2.gz BMMXBDZGZSSRMB-YQQAZPJKSA-N 0 1 384.502 -0.077 20 30 GBEDMN CC(C)CN1CCO[C@H](CNC(=O)N2C[C@H]3CS(=O)(=O)C[C@@]3(C#N)C2)C1 ZINC001674394554 1071825848 /nfs/dbraw/zinc/82/58/48/1071825848.db2.gz BMMXBDZGZSSRMB-ZMSDIMECSA-N 0 1 384.502 -0.077 20 30 GBEDMN CN(C)CC#CCNC(=O)NCCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC001675858886 1071841335 /nfs/dbraw/zinc/84/13/35/1071841335.db2.gz RDVLVFNNPVIRII-UHFFFAOYSA-N 0 1 383.430 -0.263 20 30 GBEDMN C#CCN1CCC(NC(=O)NCC(=O)NCC(=O)NCc2ccccc2)CC1 ZINC001675944875 1071841992 /nfs/dbraw/zinc/84/19/92/1071841992.db2.gz JLPVAGYKGILKQY-UHFFFAOYSA-N 0 1 385.468 -0.184 20 30 GBEDMN C#CCn1ccc(CN(CC)C(=O)NCc2n[nH]c(CS(C)(=O)=O)n2)n1 ZINC001676353714 1071850783 /nfs/dbraw/zinc/85/07/83/1071850783.db2.gz UKEKYKJNTDLQEP-UHFFFAOYSA-N 0 1 379.446 -0.089 20 30 GBEDMN CC(C)[C@H](CNC(=O)NCCn1cc(C#N)c(=O)[n-]c1=O)N1CC[NH+](C)CC1 ZINC001676465112 1071852860 /nfs/dbraw/zinc/85/28/60/1071852860.db2.gz GXYDJPMYRJAPBL-HNNXBMFYSA-N 0 1 391.476 -0.608 20 30 GBEDMN CC(C)[C@@H](CNC(=O)NCCn1cc(C#N)c(=O)[n-]c1=O)N1CC[NH+](C)CC1 ZINC001676465113 1071852771 /nfs/dbraw/zinc/85/27/71/1071852771.db2.gz GXYDJPMYRJAPBL-OAHLLOKOSA-N 0 1 391.476 -0.608 20 30 GBEDMN CC(C)[C@@H](CNC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1)N1CCN(C)CC1 ZINC001676466826 1071852665 /nfs/dbraw/zinc/85/26/65/1071852665.db2.gz VSMWRXGPQLXCHK-LZLYRXPVSA-N 0 1 397.545 -0.162 20 30 GBEDMN CC(C)[C@H](CNC(=O)N1C[C@H]2CS(=O)(=O)C[C@@]2(C#N)C1)N1CCN(C)CC1 ZINC001676466827 1071852569 /nfs/dbraw/zinc/85/25/69/1071852569.db2.gz VSMWRXGPQLXCHK-XYJFISCASA-N 0 1 397.545 -0.162 20 30 GBEDMN COCCNS(=O)(=O)c1cccc(CNC(=O)NCC#CCN(C)C)c1 ZINC001677898973 1071868431 /nfs/dbraw/zinc/86/84/31/1071868431.db2.gz ICELQVROETZKQH-UHFFFAOYSA-N 0 1 382.486 -0.025 20 30 GBEDMN CN(C)CC#CCNC(=O)NCCNS(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC001678024873 1071869947 /nfs/dbraw/zinc/86/99/47/1071869947.db2.gz ROTWXZXWKJYPDF-UHFFFAOYSA-N 0 1 383.430 -0.263 20 30 GBEDMN CN(C)CC#CCNC(=O)NC1CCN(S(=O)(=O)c2cnn(C)c2)CC1 ZINC001679246202 1071887689 /nfs/dbraw/zinc/88/76/89/1071887689.db2.gz QTJDJGMTBKAITD-UHFFFAOYSA-N 0 1 382.490 -0.563 20 30 GBEDMN COc1ccc(S(=O)(=O)N2CC(NC(=O)NCC#CCN(C)C)C2)cc1 ZINC001680951961 1071914532 /nfs/dbraw/zinc/91/45/32/1071914532.db2.gz OLKVOWAWVKILAW-UHFFFAOYSA-N 0 1 380.470 -0.068 20 30 GBEDMN N#Cc1ncn(CCNC(=O)N[C@H]2CCCN(CCN3CCOCC3)C2)n1 ZINC001680972911 1071914862 /nfs/dbraw/zinc/91/48/62/1071914862.db2.gz IZBULEBSZOXMES-HNNXBMFYSA-N 0 1 376.465 -0.754 20 30 GBEDMN N#Cc1ncn(CCNC(=O)N[C@@H]2CCCN(CCN3CCOCC3)C2)n1 ZINC001680972912 1071914848 /nfs/dbraw/zinc/91/48/48/1071914848.db2.gz IZBULEBSZOXMES-OAHLLOKOSA-N 0 1 376.465 -0.754 20 30 GBEDMN C[C@@H]1C[N@@H+](CCCNC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)CCCO1 ZINC001681356478 1071920219 /nfs/dbraw/zinc/92/02/19/1071920219.db2.gz YOOMTNIDTGOXEY-CYBMUJFWSA-N 0 1 378.433 -0.379 20 30 GBEDMN C[C@H]1C[N@@H+](CCCNC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)CCCO1 ZINC001681356479 1071920381 /nfs/dbraw/zinc/92/03/81/1071920381.db2.gz YOOMTNIDTGOXEY-ZDUSSCGKSA-N 0 1 378.433 -0.379 20 30 GBEDMN CN1CC[NH+](C(C)(C)CNC(=O)N2CC(n3cc(C#N)c(=O)[n-]c3=O)C2)CC1 ZINC001682300025 1071931497 /nfs/dbraw/zinc/93/14/97/1071931497.db2.gz ASOISGBPLQVQNK-UHFFFAOYSA-N 0 1 389.460 -0.587 20 30 GBEDMN C=C[C@@H]1OCC[C@H]1C(=O)N[C@@H]1CN(C(=O)CCCCc2cn[nH]n2)C[C@H]1O ZINC001682670738 1071938548 /nfs/dbraw/zinc/93/85/48/1071938548.db2.gz YGTDIOBEYBVPPA-FPCVCCKLSA-N 0 1 377.445 -0.204 20 30 GBEDMN CN(C)CC#CCNC(=O)NCC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC001682841674 1071940793 /nfs/dbraw/zinc/94/07/93/1071940793.db2.gz CLMXNXVRPZNIFR-UHFFFAOYSA-N 0 1 381.477 -0.070 20 30 GBEDMN O=C(NCCNC(=O)C1N=CC=CC1=O)NC[C@@]1(CO)COC[C@@H]2CCCN21 ZINC001683960519 1071963785 /nfs/dbraw/zinc/96/37/85/1071963785.db2.gz HRUYGZJQYKBAFT-LPDVDTIWSA-N 0 1 393.444 -0.962 20 30 GBEDMN O=C(NCCNC(=O)C1N=CC=CC1=O)NC[C@@]1(CO)COC[C@@H]2CCCN21 ZINC001683960520 1071963816 /nfs/dbraw/zinc/96/38/16/1071963816.db2.gz HRUYGZJQYKBAFT-SFWWKFLBSA-N 0 1 393.444 -0.962 20 30 GBEDMN C=C[C@@H]1OCC[C@H]1C(=O)N1C[C@@H](CNC(=O)Cc2nnc[nH]2)[C@H](OCC)C1 ZINC001684666002 1071984721 /nfs/dbraw/zinc/98/47/21/1071984721.db2.gz HLZDXQNSNNXGMT-APIJFGDWSA-N 0 1 377.445 -0.082 20 30 GBEDMN CNS(=O)(=O)c1ccccc1N1CCN(C(=O)NCC#CCN(C)C)CC1 ZINC001684869681 1071990318 /nfs/dbraw/zinc/99/03/18/1071990318.db2.gz PEOITBOQPMKQCP-UHFFFAOYSA-N 0 1 393.513 -0.009 20 30 GBEDMN Cc1nc(S(=O)(=O)N2CCN(C(=O)NCC#CCN(C)C)CC2)cn1C ZINC001684871205 1071990365 /nfs/dbraw/zinc/99/03/65/1071990365.db2.gz CBKCAPUGADPAEK-UHFFFAOYSA-N 0 1 382.490 -0.691 20 30 GBEDMN C#CCNC(=O)CC(=O)N1CC[C@@H]2CN(C(=O)[C@@H]3C[C@H]3c3cnc[nH]3)C[C@@H]2C1 ZINC001685082752 1071994485 /nfs/dbraw/zinc/99/44/85/1071994485.db2.gz GBOMQQUDRGEFDA-QKPAOTATSA-N 0 1 383.452 -0.040 20 30 GBEDMN N#Cc1cn(CCNC(=O)N[C@@H]2CCC[N@H+]3CCSC[C@H]23)c(=O)[n-]c1=O ZINC001685273326 1071999396 /nfs/dbraw/zinc/99/93/96/1071999396.db2.gz CRJJSDIACBEJLX-CHWSQXEVSA-N 0 1 378.458 -0.300 20 30 GBEDMN N#Cc1cn(CCNC(=O)N[C@@H]2CCC[N@H+]3CCSC[C@@H]23)c(=O)[n-]c1=O ZINC001685273327 1071999317 /nfs/dbraw/zinc/99/93/17/1071999317.db2.gz CRJJSDIACBEJLX-OLZOCXBDSA-N 0 1 378.458 -0.300 20 30 GBEDMN N#Cc1cn(CCNC(=O)N[C@H]2CCC[N@H+]3CCSC[C@H]23)c(=O)[n-]c1=O ZINC001685273328 1071999154 /nfs/dbraw/zinc/99/91/54/1071999154.db2.gz CRJJSDIACBEJLX-QWHCGFSZSA-N 0 1 378.458 -0.300 20 30 GBEDMN N#Cc1cn(CCNC(=O)N[C@H]2CCC[N@H+]3CCSC[C@@H]23)c(=O)[n-]c1=O ZINC001685273329 1071999192 /nfs/dbraw/zinc/99/91/92/1071999192.db2.gz CRJJSDIACBEJLX-STQMWFEESA-N 0 1 378.458 -0.300 20 30 GBEDMN N#Cc1cn(CCNC(=O)N[C@@H]2CCCC[C@@H]2[NH+]2CCOCC2)c(=O)[n-]c1=O ZINC001685384456 1072002857 /nfs/dbraw/zinc/00/28/57/1072002857.db2.gz GKQWNJGXMUZNDY-CABCVRRESA-N 0 1 390.444 -0.237 20 30 GBEDMN N#Cc1cn(CCNC(=O)N[C@H]2CCCC[C@@H]2[NH+]2CCOCC2)c(=O)[n-]c1=O ZINC001685384457 1072002882 /nfs/dbraw/zinc/00/28/82/1072002882.db2.gz GKQWNJGXMUZNDY-GJZGRUSLSA-N 0 1 390.444 -0.237 20 30 GBEDMN N#Cc1cn(CCNC(=O)N[C@@H]2CCCC[C@H]2[NH+]2CCOCC2)c(=O)[n-]c1=O ZINC001685384458 1072002979 /nfs/dbraw/zinc/00/29/79/1072002979.db2.gz GKQWNJGXMUZNDY-HUUCEWRRSA-N 0 1 390.444 -0.237 20 30 GBEDMN N#Cc1cn(CCNC(=O)N[C@H]2CCCC[C@H]2[NH+]2CCOCC2)c(=O)[n-]c1=O ZINC001685384459 1072003103 /nfs/dbraw/zinc/00/31/03/1072003103.db2.gz GKQWNJGXMUZNDY-LSDHHAIUSA-N 0 1 390.444 -0.237 20 30 GBEDMN CN(C)CC#CCNC(=O)N1CCN(S(=O)(=O)NCc2ccccc2)CC1 ZINC001685831765 1072014074 /nfs/dbraw/zinc/01/40/74/1072014074.db2.gz BNXUODRGYIWXHL-UHFFFAOYSA-N 0 1 393.513 -0.087 20 30 GBEDMN C#CCN1CCC(C(=O)N2[C@@H]3CC[C@H]2[C@@H](NC(=O)CNC(=O)OC)C3)CC1 ZINC001685968163 1072018768 /nfs/dbraw/zinc/01/87/68/1072018768.db2.gz GVXOWBLODHFXQG-PMPSAXMXSA-N 0 1 376.457 -0.064 20 30 GBEDMN C#CCNC(=O)CC(=O)N1[C@@H]2CC[C@H]1[C@@H](NC(=O)c1ccc3[nH]nnc3c1)C2 ZINC001686002379 1072021125 /nfs/dbraw/zinc/02/11/25/1072021125.db2.gz HXPNAHINIXWIBR-KCXAZCMYSA-N 0 1 380.408 -0.041 20 30 GBEDMN C#CCNC(=O)CC(=O)N1[C@@H]2CC[C@H]1[C@@H](NC(=O)c1cncc3nc[nH]c31)C2 ZINC001686026314 1072023938 /nfs/dbraw/zinc/02/39/38/1072023938.db2.gz CMTULDLQCJVMIM-ZLDLUXBVSA-N 0 1 380.408 -0.041 20 30 GBEDMN C#CCNC(=O)CC(=O)N1[C@@H]2CC[C@H]1[C@H](NC(=O)c1ccc3[nH]nnc3c1)C2 ZINC001686158745 1072035236 /nfs/dbraw/zinc/03/52/36/1072035236.db2.gz HXPNAHINIXWIBR-WQVCFCJDSA-N 0 1 380.408 -0.041 20 30 GBEDMN C[N@H+]1CCN(CCNC(=O)NCCn2cc(C#N)c(=O)[n-]c2=O)CC1(C)C ZINC001686255999 1072044085 /nfs/dbraw/zinc/04/40/85/1072044085.db2.gz ZYOYNKNQLPJDLS-UHFFFAOYSA-N 0 1 377.449 -0.854 20 30 GBEDMN C[C@@H](CNC(=O)NCCn1cc(C#N)c(=O)[n-]c1=O)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC001686905281 1072051859 /nfs/dbraw/zinc/05/18/59/1072051859.db2.gz XSHHMNGKZQYOAP-RWMBFGLXSA-N 0 1 378.433 -0.383 20 30 GBEDMN C[C@@H](CNC(=O)NCCn1cc(C#N)c(=O)[n-]c1=O)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC001686905281 1072051851 /nfs/dbraw/zinc/05/18/51/1072051851.db2.gz XSHHMNGKZQYOAP-RWMBFGLXSA-N 0 1 378.433 -0.383 20 30 GBEDMN C[C@H](CNC(=O)NCCn1cc(C#N)c(=O)[n-]c1=O)[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC001686905282 1072051368 /nfs/dbraw/zinc/05/13/68/1072051368.db2.gz XSHHMNGKZQYOAP-UPJWGTAASA-N 0 1 378.433 -0.383 20 30 GBEDMN C[C@H](CNC(=O)NCCn1cc(C#N)c(=O)[n-]c1=O)[N@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC001686905282 1072051362 /nfs/dbraw/zinc/05/13/62/1072051362.db2.gz XSHHMNGKZQYOAP-UPJWGTAASA-N 0 1 378.433 -0.383 20 30 GBEDMN C#CCN(CC(=O)OC(C)(C)C)C(=O)NCc1n[nH]c(CS(C)(=O)=O)n1 ZINC001687716469 1072056345 /nfs/dbraw/zinc/05/63/45/1072056345.db2.gz RXZHFFXAEQADPW-UHFFFAOYSA-N 0 1 385.446 -0.164 20 30 GBEDMN CNS(=O)(=O)c1ccc(N2CCN(C(=O)NCC#CCN(C)C)CC2)cc1 ZINC001687889362 1071866588 /nfs/dbraw/zinc/86/65/88/1071866588.db2.gz VDJRWFGSSWDCRX-UHFFFAOYSA-N 0 1 393.513 -0.009 20 30 GBEDMN C#CCN1CCC(C(=O)N(C)CCNC(=O)[C@@H]2OC[C@@H]3COCC[C@H]23)CC1 ZINC001688362592 1072061821 /nfs/dbraw/zinc/06/18/21/1072061821.db2.gz AMAHHKBTVOKKSL-OKZBNKHCSA-N 0 1 377.485 -0.042 20 30 GBEDMN C#CCNC(=O)CN[C@@H]1CN(C(=O)[C@@H]2C[C@H]3CC[C@@H]2O3)C[C@H]1c1cnn(C)c1 ZINC001689034390 1072066082 /nfs/dbraw/zinc/06/60/82/1072066082.db2.gz VFTAKTOBLJYTJX-SFFUCWETSA-N 0 1 385.468 -0.379 20 30 GBEDMN C=CCNC(=O)CN1CC[C@@H]2CN(C(=O)CC[C@H]3CC[C@@H](C(N)=O)O3)C[C@@H]2C1 ZINC001689226093 1072068104 /nfs/dbraw/zinc/06/81/04/1072068104.db2.gz GXUVBHNPZRRWGA-TWMKSMIVSA-N 0 1 392.500 -0.118 20 30 GBEDMN C#CCNC(=O)CN1CC[C@@H]2CN(C(=O)[C@@H]3OC[C@@H]4COCC[C@H]34)C[C@@H]2C1 ZINC001689226309 1072068482 /nfs/dbraw/zinc/06/84/82/1072068482.db2.gz OICVCTMARIFIDM-NLEPDTAZSA-N 0 1 375.469 -0.432 20 30 GBEDMN C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@@H](C)N(C)C)CC1 ZINC001690124553 1072073782 /nfs/dbraw/zinc/07/37/82/1072073782.db2.gz NZXRDFJIFHVLPK-CVEARBPZSA-N 0 1 394.545 -0.115 20 30 GBEDMN C#CCN1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2C[C@H](C)N(C)C)CC1 ZINC001690124554 1072073966 /nfs/dbraw/zinc/07/39/66/1072073966.db2.gz NZXRDFJIFHVLPK-HOTGVXAUSA-N 0 1 394.545 -0.115 20 30 GBEDMN C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@@H](C)N(C)C)CC1 ZINC001690124555 1072074219 /nfs/dbraw/zinc/07/42/19/1072074219.db2.gz NZXRDFJIFHVLPK-HZPDHXFCSA-N 0 1 394.545 -0.115 20 30 GBEDMN C#CCN1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2C[C@H](C)N(C)C)CC1 ZINC001690124556 1072074114 /nfs/dbraw/zinc/07/41/14/1072074114.db2.gz NZXRDFJIFHVLPK-JKSUJKDBSA-N 0 1 394.545 -0.115 20 30 GBEDMN C=CCNC(=O)NC(=O)CN1CC[C@H](CNC(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)C1 ZINC001691152069 1072207214 /nfs/dbraw/zinc/20/72/14/1072207214.db2.gz ZSSPRZRLFWJYDX-HLUFSKSISA-N 0 1 376.457 -0.140 20 30 GBEDMN C=CCNC(=O)NC(=O)CN1CC[C@@H](CNC(=O)[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)C1 ZINC001691152070 1072207395 /nfs/dbraw/zinc/20/73/95/1072207395.db2.gz ZSSPRZRLFWJYDX-UZVBGSJOSA-N 0 1 376.457 -0.140 20 30 GBEDMN Cn1cc([C@@H]2CN(C(=O)[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)C[C@H]2NCC(=O)NCC#N)cn1 ZINC001691281893 1072234991 /nfs/dbraw/zinc/23/49/91/1072234991.db2.gz XOQKPRXELARMNJ-DDVYYSQMSA-N 0 1 398.467 -0.633 20 30 GBEDMN C=C[C@@H]1OCC[C@H]1C(=O)N1C[C@@H](c2cnn(C)c2)[C@H](NCC(=O)NC(N)=O)C1 ZINC001691283459 1072236143 /nfs/dbraw/zinc/23/61/43/1072236143.db2.gz BCOLJPWMCWOZRD-BARDWOONSA-N 0 1 390.444 -0.910 20 30 GBEDMN COCC#CCN(CCO)[C@H]1CCCN(C(=O)[C@@H]2OC[C@@H]3COCC[C@H]23)C1 ZINC001692040473 1072078882 /nfs/dbraw/zinc/07/88/82/1072078882.db2.gz SQTDMFBCEKZZOA-CADBVGFASA-N 0 1 380.485 -0.027 20 30 GBEDMN COCC#CCN(CCO)[C@@H]1CCCN(C(=O)[C@@H]2OC[C@@H]3COCC[C@H]23)C1 ZINC001692040492 1072079018 /nfs/dbraw/zinc/07/90/18/1072079018.db2.gz SQTDMFBCEKZZOA-ZSYWTGECSA-N 0 1 380.485 -0.027 20 30 GBEDMN C=CCNC(=O)NC(=O)CN1CC[C@@H]2CN(C(=O)[C@]34C[C@H]3COC4)C[C@@H]2C1 ZINC001692262400 1072081390 /nfs/dbraw/zinc/08/13/90/1072081390.db2.gz WHFMTMJEKUMOAM-QZNHQWIBSA-N 0 1 376.457 -0.185 20 30 GBEDMN Cc1nnc(N2CCc3[nH]c(=O)c(C#N)cc3C2)n1CCNS(C)(=O)=O ZINC001693488656 1072089908 /nfs/dbraw/zinc/08/99/08/1072089908.db2.gz FYYYWRZMBNUDRE-UHFFFAOYSA-N 0 1 377.430 -0.329 20 30 GBEDMN Cc1nnc(N2CCc3[nH]c(=O)c(C#N)cc3C2)n1CC(=O)N1CCOCC1 ZINC001693489830 1072089656 /nfs/dbraw/zinc/08/96/56/1072089656.db2.gz NMNZFRPCLRCQQT-UHFFFAOYSA-N 0 1 383.412 -0.020 20 30 GBEDMN COCCN(C)CCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@@H](C#N)C1 ZINC001698027924 1072123427 /nfs/dbraw/zinc/12/34/27/1072123427.db2.gz WXBFRMNVCKKBGR-HNNXBMFYSA-N 0 1 391.476 -0.179 20 30 GBEDMN COCCN(C)CCn1c(C(=O)N2CCCC2)nnc1N1CCO[C@H](C#N)C1 ZINC001698027929 1072123352 /nfs/dbraw/zinc/12/33/52/1072123352.db2.gz WXBFRMNVCKKBGR-OAHLLOKOSA-N 0 1 391.476 -0.179 20 30 GBEDMN