smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1CCC([NH2+][C@@H]2CCC[C@H]3CN(Cc4ccccc4)C[C@H]32)CC1 ZINC000248411097 938576625 /nfs/dbraw/zinc/57/66/25/938576625.db2.gz YSNUNYGOJDDAIJ-MDNUFGMLSA-N 1 3 353.554 3.527 20 30 FHEDHO C[C@H](NC[C@H]1CC[N@H+](C)[C@@H]1c1cccs1)c1ccc(OCC#N)cc1 ZINC000375812626 939927860 /nfs/dbraw/zinc/92/78/60/939927860.db2.gz RIUPMCLWNYYDDR-VPWXQRGCSA-N 1 3 355.507 3.994 20 30 FHEDHO C[C@H](NC[C@H]1CC[N@@H+](C)[C@@H]1c1cccs1)c1ccc(OCC#N)cc1 ZINC000375812626 939927861 /nfs/dbraw/zinc/92/78/61/939927861.db2.gz RIUPMCLWNYYDDR-VPWXQRGCSA-N 1 3 355.507 3.994 20 30 FHEDHO C[C@H](CC1(C#N)CCOCC1)[NH2+]CC1CCN(Cc2cccs2)CC1 ZINC000602529323 567988160 /nfs/dbraw/zinc/98/81/60/567988160.db2.gz AVZPHEORALBURH-QGZVFWFLSA-N 1 3 361.555 3.649 20 30 FHEDHO C[C@@H]1CN(CCCC[NH2+][C@H]2CCCCc3cc(C#N)ccc32)C[C@H](C)O1 ZINC000481665170 568083695 /nfs/dbraw/zinc/08/36/95/568083695.db2.gz XIKPLECXOYXHPC-SVMVAKDDSA-N 1 3 355.526 3.805 20 30 FHEDHO CN1CCC2(CC1)C[C@H]([NH2+]CCc1cccc(C#N)c1)c1ccccc1O2 ZINC000366516012 942487237 /nfs/dbraw/zinc/48/72/37/942487237.db2.gz FFYZFDBBIGXMRI-NRFANRHFSA-N 1 3 361.489 3.679 20 30 FHEDHO CC1(C#N)CCN(Cc2ccc(C[NH+]3CCC(C)(C#N)CC3)cc2)CC1 ZINC000272551773 943175810 /nfs/dbraw/zinc/17/58/10/943175810.db2.gz KSYBREBPWYDVAV-UHFFFAOYSA-N 1 3 350.510 3.938 20 30 FHEDHO C#CCOc1ccc(C[NH2+]C2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1 ZINC000236694759 943627639 /nfs/dbraw/zinc/62/76/39/943627639.db2.gz JRKQJUOMUAMHIB-NOTZXAQLSA-N 1 3 360.501 3.984 20 30 FHEDHO Cc1nc2c(n1[C@@H]1CC[N@@H+](CC(=O)N[C@@H]3CCCC[C@@H]3C)C1)CCCC2 ZINC000330355910 945660723 /nfs/dbraw/zinc/66/07/23/945660723.db2.gz RBFKAQSHEQEMNS-CGTJXYLNSA-N 1 3 358.530 3.852 20 30 FHEDHO Cc1nc2c(n1[C@@H]1CC[N@H+](CC(=O)N[C@@H]3CCCC[C@@H]3C)C1)CCCC2 ZINC000330355910 945660726 /nfs/dbraw/zinc/66/07/26/945660726.db2.gz RBFKAQSHEQEMNS-CGTJXYLNSA-N 1 3 358.530 3.852 20 30 FHEDHO C=CCC[C@H](NCC1(O)CC[NH+](Cc2ccccc2)CC1)c1ccco1 ZINC000414309457 940932530 /nfs/dbraw/zinc/93/25/30/940932530.db2.gz RRCJPOQGUDMPJH-FQEVSTJZSA-N 1 3 354.494 3.904 20 30 FHEDHO C=CCC[C@H]([NH2+]CC1(O)CCN(Cc2ccccc2)CC1)c1ccco1 ZINC000414309457 940932534 /nfs/dbraw/zinc/93/25/34/940932534.db2.gz RRCJPOQGUDMPJH-FQEVSTJZSA-N 1 3 354.494 3.904 20 30 FHEDHO CN1CC[C@@]2(CC[N@H+](Cc3cccc(OCc4cccc(C#N)c4)c3)C2)C1 ZINC000430127107 943221612 /nfs/dbraw/zinc/22/16/12/943221612.db2.gz OPQWZRSUXKDROU-HSZRJFAPSA-N 1 3 361.489 3.665 20 30 FHEDHO CN1CC[C@@]2(CC[N@@H+](Cc3cccc(OCc4cccc(C#N)c4)c3)C2)C1 ZINC000430127107 943221613 /nfs/dbraw/zinc/22/16/13/943221613.db2.gz OPQWZRSUXKDROU-HSZRJFAPSA-N 1 3 361.489 3.665 20 30 FHEDHO C[C@H]1CN(CCCC[NH2+]C2CCC(C#N)(c3ccccc3)CC2)C[C@H](C)O1 ZINC000507659003 945430669 /nfs/dbraw/zinc/43/06/69/945430669.db2.gz IRLHJZZPLWGVII-LHAJZYKRSA-N 1 3 369.553 3.870 20 30 FHEDHO C=CCOc1cccc(CN2CCC(C[N@@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)c1 ZINC000512177590 948666415 /nfs/dbraw/zinc/66/64/15/948666415.db2.gz FPTUUBBRLGDWNF-KDURUIRLSA-N 1 3 358.526 3.573 20 30 FHEDHO C=CCOc1cccc(CN2CCC(C[N@H+]3C[C@@H](C)O[C@@H](C)C3)CC2)c1 ZINC000512177590 948666418 /nfs/dbraw/zinc/66/64/18/948666418.db2.gz FPTUUBBRLGDWNF-KDURUIRLSA-N 1 3 358.526 3.573 20 30 FHEDHO C=CCOc1cccc(C[NH+]2CCC(CN3C[C@@H](C)O[C@@H](C)C3)CC2)c1 ZINC000512177590 948666426 /nfs/dbraw/zinc/66/64/26/948666426.db2.gz FPTUUBBRLGDWNF-KDURUIRLSA-N 1 3 358.526 3.573 20 30 FHEDHO N#CC1CCC([NH2+]C[C@H]2CN(Cc3ccccc3)CC23CCOCC3)CC1 ZINC000602678014 568009485 /nfs/dbraw/zinc/00/94/85/568009485.db2.gz ZQHURQYKOAESHH-IRQNMHNUSA-N 1 3 367.537 3.587 20 30 FHEDHO CC[C@H]([NH2+]CC1(O)CCN(Cc2ccccc2)CC1)c1ccc(C#N)cc1 ZINC000414312158 940939015 /nfs/dbraw/zinc/93/90/15/940939015.db2.gz WEWJEEKDZRZGNC-QFIPXVFZSA-N 1 3 363.505 3.626 20 30 FHEDHO C[C@@H]1C[C@@H](N2CCC3SC(=O)C=C3C2)C[C@H](C)[N@H+]1Cc1ccccc1 ZINC001168047576 945370681 /nfs/dbraw/zinc/37/06/81/945370681.db2.gz QUKRMIKBSQRRHK-JSJNYSNDSA-N 1 3 356.535 3.702 20 30 FHEDHO C[C@@H]1C[C@@H](N2CCC3SC(=O)C=C3C2)C[C@H](C)[N@@H+]1Cc1ccccc1 ZINC001168047576 945370688 /nfs/dbraw/zinc/37/06/88/945370688.db2.gz QUKRMIKBSQRRHK-JSJNYSNDSA-N 1 3 356.535 3.702 20 30 FHEDHO N#CCc1ccc(CNC2CC[NH+](CCc3ccc(F)cc3)CC2)cc1 ZINC000519399658 945377540 /nfs/dbraw/zinc/37/75/40/945377540.db2.gz ZYCNKBLBQSXTOV-UHFFFAOYSA-N 1 3 351.469 3.688 20 30 FHEDHO CC[C@H](NCc1ccccc1C[NH+]1CCC(O)CC1)c1ccc(C#N)cc1 ZINC000278906438 948063272 /nfs/dbraw/zinc/06/32/72/948063272.db2.gz ZTDXWXKPBAONPS-QHCPKHFHSA-N 1 3 363.505 3.756 20 30 FHEDHO N#CCCC[C@@H](NC[C@]1(O)CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000601966661 567889187 /nfs/dbraw/zinc/88/91/87/567889187.db2.gz SRUMUEASYKBKOI-DHIUTWEWSA-N 1 3 363.505 3.648 20 30 FHEDHO N#CCCC[C@@H](NC[C@]1(O)CC[N@@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000601966661 567889189 /nfs/dbraw/zinc/88/91/89/567889189.db2.gz SRUMUEASYKBKOI-DHIUTWEWSA-N 1 3 363.505 3.648 20 30 FHEDHO CN(CCC#N)c1ccc(CNC[C@@H]2CC[N@H+](C)[C@H]2c2ccccc2)cc1 ZINC000377761742 941973572 /nfs/dbraw/zinc/97/35/72/941973572.db2.gz NGZKPXRJSLGOCA-GMAHTHKFSA-N 1 3 362.521 3.819 20 30 FHEDHO CN(CCC#N)c1ccc(CNC[C@@H]2CC[N@@H+](C)[C@H]2c2ccccc2)cc1 ZINC000377761742 941973578 /nfs/dbraw/zinc/97/35/78/941973578.db2.gz NGZKPXRJSLGOCA-GMAHTHKFSA-N 1 3 362.521 3.819 20 30 FHEDHO N#CCCC[C@@H](NC[C@@]1(O)CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000601966663 567889137 /nfs/dbraw/zinc/88/91/37/567889137.db2.gz SRUMUEASYKBKOI-PKTZIBPZSA-N 1 3 363.505 3.648 20 30 FHEDHO N#CCCC[C@@H](NC[C@@]1(O)CC[N@@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000601966663 567889138 /nfs/dbraw/zinc/88/91/38/567889138.db2.gz SRUMUEASYKBKOI-PKTZIBPZSA-N 1 3 363.505 3.648 20 30 FHEDHO CCOCCC[N@@H+]1CC[C@H](N[C@@H]2CCCc3cc(C#N)ccc32)[C@@H](C)C1 ZINC000561130789 937099794 /nfs/dbraw/zinc/09/97/94/937099794.db2.gz HZCBRPFSPPHNLH-BULFRSBZSA-N 1 3 355.526 3.662 20 30 FHEDHO CCOCCC[N@H+]1CC[C@H](N[C@@H]2CCCc3cc(C#N)ccc32)[C@@H](C)C1 ZINC000561130789 937099798 /nfs/dbraw/zinc/09/97/98/937099798.db2.gz HZCBRPFSPPHNLH-BULFRSBZSA-N 1 3 355.526 3.662 20 30 FHEDHO C[NH+](C)Cc1ccc(NC2CCN(Cc3ccc(C#N)cc3)CC2)c(F)c1 ZINC000414500228 941373041 /nfs/dbraw/zinc/37/30/41/941373041.db2.gz PYIYPOGUBFTJAH-UHFFFAOYSA-N 1 3 366.484 3.835 20 30 FHEDHO C=CCOc1ccccc1CN1CCC(C[N@@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000512188212 948748574 /nfs/dbraw/zinc/74/85/74/948748574.db2.gz WZTGATMKKZPADO-KDURUIRLSA-N 1 3 358.526 3.573 20 30 FHEDHO C=CCOc1ccccc1CN1CCC(C[N@H+]2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000512188212 948748582 /nfs/dbraw/zinc/74/85/82/948748582.db2.gz WZTGATMKKZPADO-KDURUIRLSA-N 1 3 358.526 3.573 20 30 FHEDHO Cc1cccc(N2CCN(CCCC[NH2+]Cc3cc(C#N)cs3)CC2)c1 ZINC000177683625 930109784 /nfs/dbraw/zinc/10/97/84/930109784.db2.gz UYSKJORSSOKZCY-UHFFFAOYSA-N 1 3 368.550 3.620 20 30 FHEDHO C[NH+]=C(NCc1ccco1)NCC1CCN(Cc2ccccc2Cl)CC1 ZINC000303993429 946754908 /nfs/dbraw/zinc/75/49/08/946754908.db2.gz NTZQAYLFHTUESF-UHFFFAOYSA-N 1 3 374.916 3.510 20 30 FHEDHO COc1cc(C[NH2+][C@@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)ccc1C#N ZINC000583234464 937264657 /nfs/dbraw/zinc/26/46/57/937264657.db2.gz RJUPPBXTSSSLRU-DKUWSORSSA-N 1 3 361.489 3.852 20 30 FHEDHO C=CCOc1ccccc1C[NH2+]CC1CCN(Cc2ccncc2)CC1 ZINC000657612002 936092397 /nfs/dbraw/zinc/09/23/97/936092397.db2.gz IDKVTDDZDFKNPX-UHFFFAOYSA-N 1 3 351.494 3.648 20 30 FHEDHO CC[C@H](NCc1ccccc1C[N@@H+]1CCC[C@@H]1CO)c1ccc(C#N)cc1 ZINC000278752843 938799392 /nfs/dbraw/zinc/79/93/92/938799392.db2.gz NXURNTPEPGQXLR-PKTZIBPZSA-N 1 3 363.505 3.756 20 30 FHEDHO CC[C@H](NCc1ccccc1C[N@H+]1CCC[C@@H]1CO)c1ccc(C#N)cc1 ZINC000278752843 938799394 /nfs/dbraw/zinc/79/93/94/938799394.db2.gz NXURNTPEPGQXLR-PKTZIBPZSA-N 1 3 363.505 3.756 20 30 FHEDHO CN(CCC#N)c1ccc(CNC[C@H]2CC[N@H+](C)[C@@H]2c2ccccc2)cc1 ZINC000377761740 941973867 /nfs/dbraw/zinc/97/38/67/941973867.db2.gz NGZKPXRJSLGOCA-FYYLOGMGSA-N 1 3 362.521 3.819 20 30 FHEDHO CN(CCC#N)c1ccc(CNC[C@H]2CC[N@@H+](C)[C@@H]2c2ccccc2)cc1 ZINC000377761740 941973870 /nfs/dbraw/zinc/97/38/70/941973870.db2.gz NGZKPXRJSLGOCA-FYYLOGMGSA-N 1 3 362.521 3.819 20 30 FHEDHO C[C@@H]1CN(CCCC[NH2+]C2CCC(C#N)(c3ccccc3)CC2)C[C@H](C)O1 ZINC000507659004 945430534 /nfs/dbraw/zinc/43/05/34/945430534.db2.gz IRLHJZZPLWGVII-QTBVYMFASA-N 1 3 369.553 3.870 20 30 FHEDHO C=CCOc1ccccc1CN1CCC(C[NH+]2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000512188214 948748948 /nfs/dbraw/zinc/74/89/48/948748948.db2.gz WZTGATMKKZPADO-RTBURBONSA-N 1 3 358.526 3.573 20 30 FHEDHO CCC1([NH+]2CCCC2)CCN(C(=O)C(C#N)CCc2ccccc2)CC1 ZINC000601743684 567833556 /nfs/dbraw/zinc/83/35/56/567833556.db2.gz DYRADNQFGYMJRU-HXUWFJFHSA-N 1 3 353.510 3.626 20 30 FHEDHO C[C@@H](CC1(C#N)CCOCC1)[NH2+]C[C@H]1CCCCN(Cc2ccccc2)C1 ZINC000602665908 568013633 /nfs/dbraw/zinc/01/36/33/568013633.db2.gz DSMMWMHISFKEEU-RBBKRZOGSA-N 1 3 369.553 3.977 20 30 FHEDHO C[C@@H](CC1(C#N)CCOCC1)NC[C@H]1CCCC[N@H+](Cc2ccccc2)C1 ZINC000602665908 568013634 /nfs/dbraw/zinc/01/36/34/568013634.db2.gz DSMMWMHISFKEEU-RBBKRZOGSA-N 1 3 369.553 3.977 20 30 FHEDHO C[C@@H](CC1(C#N)CCOCC1)NC[C@H]1CCCC[N@@H+](Cc2ccccc2)C1 ZINC000602665908 568013635 /nfs/dbraw/zinc/01/36/35/568013635.db2.gz DSMMWMHISFKEEU-RBBKRZOGSA-N 1 3 369.553 3.977 20 30 FHEDHO C=CCOc1ccc(CN2CCC[C@H]([C@@H]3C[C@H]([NH3+])CCO3)C2)cc1Cl ZINC000650706737 938286598 /nfs/dbraw/zinc/28/65/98/938286598.db2.gz RQBHQJJRPHRYCV-QKLQHJQFSA-N 1 3 364.917 3.623 20 30 FHEDHO COc1cc(C#N)ccc1CN1CCC(C[N@H+](C)Cc2ccccc2)CC1 ZINC000501205280 942352208 /nfs/dbraw/zinc/35/22/08/942352208.db2.gz NQDSXXKVLCCTJE-UHFFFAOYSA-N 1 3 363.505 3.911 20 30 FHEDHO COc1cc(C#N)ccc1CN1CCC(C[N@@H+](C)Cc2ccccc2)CC1 ZINC000501205280 942352211 /nfs/dbraw/zinc/35/22/11/942352211.db2.gz NQDSXXKVLCCTJE-UHFFFAOYSA-N 1 3 363.505 3.911 20 30 FHEDHO CN1CC[C@@]2(CC[N@H+](Cc3cccc(OCc4ccccc4C#N)c3)C2)C1 ZINC000430120143 942917434 /nfs/dbraw/zinc/91/74/34/942917434.db2.gz LPHVFRTWIPQHRU-HSZRJFAPSA-N 1 3 361.489 3.665 20 30 FHEDHO CN1CC[C@@]2(CC[N@@H+](Cc3cccc(OCc4ccccc4C#N)c3)C2)C1 ZINC000430120143 942917438 /nfs/dbraw/zinc/91/74/38/942917438.db2.gz LPHVFRTWIPQHRU-HSZRJFAPSA-N 1 3 361.489 3.665 20 30 FHEDHO CN1CC[C@]2(CC[N@H+](Cc3cccc(OCc4cccc(C#N)c4)c3)C2)C1 ZINC000430127108 943221998 /nfs/dbraw/zinc/22/19/98/943221998.db2.gz OPQWZRSUXKDROU-QHCPKHFHSA-N 1 3 361.489 3.665 20 30 FHEDHO CN1CC[C@]2(CC[N@@H+](Cc3cccc(OCc4cccc(C#N)c4)c3)C2)C1 ZINC000430127108 943222006 /nfs/dbraw/zinc/22/20/06/943222006.db2.gz OPQWZRSUXKDROU-QHCPKHFHSA-N 1 3 361.489 3.665 20 30 FHEDHO C[C@@H]1CN(CCCC[NH2+][C@@H]2CCCCc3cc(C#N)ccc32)C[C@H](C)O1 ZINC000481665169 568083907 /nfs/dbraw/zinc/08/39/07/568083907.db2.gz XIKPLECXOYXHPC-KGVIQGDOSA-N 1 3 355.526 3.805 20 30 FHEDHO C=CCOc1c(Cl)cc(C[N@H+](C)C[C@@H]2CCCN(C)C2)cc1OC ZINC000628140405 936033255 /nfs/dbraw/zinc/03/32/55/936033255.db2.gz JOXJLUZSPTYWDK-OAHLLOKOSA-N 1 3 352.906 3.687 20 30 FHEDHO C=CCOc1c(Cl)cc(C[N@@H+](C)C[C@@H]2CCCN(C)C2)cc1OC ZINC000628140405 936033258 /nfs/dbraw/zinc/03/32/58/936033258.db2.gz JOXJLUZSPTYWDK-OAHLLOKOSA-N 1 3 352.906 3.687 20 30 FHEDHO C[C@H](NC[C@@H]1CC[N@H+](C)[C@H]1c1cccs1)c1ccc(OCC#N)cc1 ZINC000375812624 939927999 /nfs/dbraw/zinc/92/79/99/939927999.db2.gz RIUPMCLWNYYDDR-RIFZZMRRSA-N 1 3 355.507 3.994 20 30 FHEDHO C[C@H](NC[C@@H]1CC[N@@H+](C)[C@H]1c1cccs1)c1ccc(OCC#N)cc1 ZINC000375812624 939928003 /nfs/dbraw/zinc/92/80/03/939928003.db2.gz RIUPMCLWNYYDDR-RIFZZMRRSA-N 1 3 355.507 3.994 20 30 FHEDHO CC[NH+](CC)CCOc1ccc(CNCc2ccc(C#N)c(F)c2)cc1 ZINC000421321224 942481450 /nfs/dbraw/zinc/48/14/50/942481450.db2.gz BMXQJPASSKHYCE-UHFFFAOYSA-N 1 3 355.457 3.708 20 30 FHEDHO C=CCC[C@@H](NCC1([NH3+])CCN(Cc2ccccc2)CC1)c1ccco1 ZINC000423564230 943557733 /nfs/dbraw/zinc/55/77/33/943557733.db2.gz LHBQPBJOLNUVCM-HXUWFJFHSA-N 1 3 353.510 3.870 20 30 FHEDHO CCC1([NH+]2CCCC2)CCN(C(=O)C(C#N)CCc2ccccc2)CC1 ZINC000601743677 567833657 /nfs/dbraw/zinc/83/36/57/567833657.db2.gz DYRADNQFGYMJRU-FQEVSTJZSA-N 1 3 353.510 3.626 20 30 FHEDHO CN(CCC1CCN(c2cc[nH+]cc2)CC1)Cc1ccc(C#N)cc1F ZINC000179390955 939139801 /nfs/dbraw/zinc/13/98/01/939139801.db2.gz DZCZLELZISREJF-UHFFFAOYSA-N 1 3 352.457 3.831 20 30 FHEDHO Cc1cccc(NC(=[NH2+])NC2CC(N3CCC(C(F)(F)F)CC3)C2)c1 ZINC000262422366 946314928 /nfs/dbraw/zinc/31/49/28/946314928.db2.gz BORUJNNEDNQRTC-UHFFFAOYSA-N 1 3 354.420 3.527 20 30 FHEDHO N#Cc1ccccc1COc1cccc(C[NH2+]C[C@H]2CCN(C3CC3)C2)c1 ZINC000066905269 946588420 /nfs/dbraw/zinc/58/84/20/946588420.db2.gz KPCNELHBTFRPEF-LJQANCHMSA-N 1 3 361.489 3.711 20 30 FHEDHO C=CCOc1cccc(C[NH2+]CC2CCN(Cc3ccncc3)CC2)c1 ZINC000657612681 936098587 /nfs/dbraw/zinc/09/85/87/936098587.db2.gz OUXYHGZWFMGZRM-UHFFFAOYSA-N 1 3 351.494 3.648 20 30 FHEDHO C=CCOc1ccc(C[NH2+]CCCCN2C[C@@H](C)O[C@@H](C)C2)cc1Cl ZINC000237668431 936188954 /nfs/dbraw/zinc/18/89/54/936188954.db2.gz KXKQVMLSGIQOQF-CALCHBBNSA-N 1 3 366.933 3.884 20 30 FHEDHO CN(CCCOc1cccc(C#N)c1)C[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000383105250 945247186 /nfs/dbraw/zinc/24/71/86/945247186.db2.gz HDGXMULYRACXQK-JOCHJYFZSA-N 1 3 363.505 3.781 20 30 FHEDHO CN(CCCOc1cccc(C#N)c1)C[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000383105250 945247192 /nfs/dbraw/zinc/24/71/92/945247192.db2.gz HDGXMULYRACXQK-JOCHJYFZSA-N 1 3 363.505 3.781 20 30 FHEDHO CCN1CCN(c2ccccc2C[NH2+][C@H]2CCCc3cc(C#N)ccc32)CC1 ZINC000418146170 944208320 /nfs/dbraw/zinc/20/83/20/944208320.db2.gz PERDENQLUXZCJV-QHCPKHFHSA-N 1 3 374.532 3.867 20 30 FHEDHO C[C@@H]1CN(CCCC[NH2+]C2CCC(C#N)(c3ccccc3)CC2)C[C@@H](C)O1 ZINC000507659002 945430843 /nfs/dbraw/zinc/43/08/43/945430843.db2.gz IRLHJZZPLWGVII-FDIHYXAFSA-N 1 3 369.553 3.870 20 30 FHEDHO C[C@@H](CC1(C#N)CCOCC1)NCc1ccccc1C[NH+]1CCCCC1 ZINC000602514672 567989753 /nfs/dbraw/zinc/98/97/53/567989753.db2.gz UIGGAZVHOCHFSU-IBGZPJMESA-N 1 3 355.526 3.861 20 30 FHEDHO CC[C@H](NCc1ccccc1C[N@@H+]1CCC[C@H]1CO)c1ccc(C#N)cc1 ZINC000278752833 938799417 /nfs/dbraw/zinc/79/94/17/938799417.db2.gz NXURNTPEPGQXLR-GOTSBHOMSA-N 1 3 363.505 3.756 20 30 FHEDHO CC[C@H](NCc1ccccc1C[N@H+]1CCC[C@H]1CO)c1ccc(C#N)cc1 ZINC000278752833 938799418 /nfs/dbraw/zinc/79/94/18/938799418.db2.gz NXURNTPEPGQXLR-GOTSBHOMSA-N 1 3 363.505 3.756 20 30 FHEDHO CN(CCC#N)c1ccc(CNC[C@@H]2CC[N@H+](C)[C@@H]2c2ccccc2)cc1 ZINC000377761743 941973754 /nfs/dbraw/zinc/97/37/54/941973754.db2.gz NGZKPXRJSLGOCA-JTHBVZDNSA-N 1 3 362.521 3.819 20 30 FHEDHO CN(CCC#N)c1ccc(CNC[C@@H]2CC[N@@H+](C)[C@@H]2c2ccccc2)cc1 ZINC000377761743 941973757 /nfs/dbraw/zinc/97/37/57/941973757.db2.gz NGZKPXRJSLGOCA-JTHBVZDNSA-N 1 3 362.521 3.819 20 30 FHEDHO C=CCC[C@H](NCC1([NH3+])CCN(Cc2ccccc2)CC1)c1ccco1 ZINC000423564218 943557846 /nfs/dbraw/zinc/55/78/46/943557846.db2.gz LHBQPBJOLNUVCM-FQEVSTJZSA-N 1 3 353.510 3.870 20 30 FHEDHO C=CCOc1cccc(CN2CCC(C[NH+]3C[C@@H](C)O[C@H](C)C3)CC2)c1 ZINC000512177592 948666353 /nfs/dbraw/zinc/66/63/53/948666353.db2.gz FPTUUBBRLGDWNF-RTBURBONSA-N 1 3 358.526 3.573 20 30 FHEDHO C=CCOc1cccc(C[NH+]2CCC(CN3C[C@@H](C)O[C@H](C)C3)CC2)c1 ZINC000512177592 948666357 /nfs/dbraw/zinc/66/63/57/948666357.db2.gz FPTUUBBRLGDWNF-RTBURBONSA-N 1 3 358.526 3.573 20 30 FHEDHO C#CCOc1ccc(CNC[C@H]2CCC[N@H+](Cc3cccs3)C2)cc1 ZINC000236693403 943464005 /nfs/dbraw/zinc/46/40/05/943464005.db2.gz HNQVXLYESVGNJN-LJQANCHMSA-N 1 3 354.519 3.762 20 30 FHEDHO C#CCOc1ccc(CNC[C@H]2CCC[N@@H+](Cc3cccs3)C2)cc1 ZINC000236693403 943464009 /nfs/dbraw/zinc/46/40/09/943464009.db2.gz HNQVXLYESVGNJN-LJQANCHMSA-N 1 3 354.519 3.762 20 30 FHEDHO CCN1CCN(c2ccccc2C[NH2+][C@@H]2CCCc3cc(C#N)ccc32)CC1 ZINC000418146169 944208339 /nfs/dbraw/zinc/20/83/39/944208339.db2.gz PERDENQLUXZCJV-HSZRJFAPSA-N 1 3 374.532 3.867 20 30 FHEDHO C[C@H](CC1(C#N)CCOCC1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000602512643 567989233 /nfs/dbraw/zinc/98/92/33/567989233.db2.gz LCBPJXZIADGUHU-LJQANCHMSA-N 1 3 355.526 3.861 20 30 FHEDHO C[C@@H](CC1(C#N)CCOCC1)NCc1ccc(C[NH+]2CCCCC2)cc1 ZINC000602511815 567989316 /nfs/dbraw/zinc/98/93/16/567989316.db2.gz LCBPJXZIADGUHU-IBGZPJMESA-N 1 3 355.526 3.861 20 30 FHEDHO C[C@@H](CC1(C#N)CCOCC1)[NH2+]C[C@@H]1CCCCN(Cc2ccccc2)C1 ZINC000602665909 568013605 /nfs/dbraw/zinc/01/36/05/568013605.db2.gz DSMMWMHISFKEEU-UNMCSNQZSA-N 1 3 369.553 3.977 20 30 FHEDHO C[C@@H](CC1(C#N)CCOCC1)NC[C@@H]1CCCC[N@H+](Cc2ccccc2)C1 ZINC000602665909 568013606 /nfs/dbraw/zinc/01/36/06/568013606.db2.gz DSMMWMHISFKEEU-UNMCSNQZSA-N 1 3 369.553 3.977 20 30 FHEDHO C[C@@H](CC1(C#N)CCOCC1)NC[C@@H]1CCCC[N@@H+](Cc2ccccc2)C1 ZINC000602665909 568013607 /nfs/dbraw/zinc/01/36/07/568013607.db2.gz DSMMWMHISFKEEU-UNMCSNQZSA-N 1 3 369.553 3.977 20 30 FHEDHO C=CCN1CCC([NH2+][C@@H]2CCC[C@@H]3CN(Cc4ccccc4)C[C@H]32)CC1 ZINC000248411099 938576475 /nfs/dbraw/zinc/57/64/75/938576475.db2.gz YSNUNYGOJDDAIJ-YMPZKCBVSA-N 1 3 353.554 3.527 20 30 FHEDHO C[C@H](CC1(C#N)CCOCC1)NCc1ccccc1C[NH+]1CCCCC1 ZINC000602514673 567989792 /nfs/dbraw/zinc/98/97/92/567989792.db2.gz UIGGAZVHOCHFSU-LJQANCHMSA-N 1 3 355.526 3.861 20 30 FHEDHO N#CC1CCC([NH2+]C[C@@H]2CN(Cc3ccccc3)CC23CCOCC3)CC1 ZINC000602678015 568009429 /nfs/dbraw/zinc/00/94/29/568009429.db2.gz ZQHURQYKOAESHH-NJEKYYFSSA-N 1 3 367.537 3.587 20 30 FHEDHO Cc1nc(CN)ccc1[C@@H](C)[NH2+]C1CCC(Oc2ccccc2C#N)CC1 ZINC000422984880 943358601 /nfs/dbraw/zinc/35/86/01/943358601.db2.gz BNJQKONJZGAXPA-MYWSLZCHSA-N 1 3 364.493 3.761 20 30 FHEDHO C[C@@H]1CC(N2CCC3SC(=O)C=C3C2)C[C@@H](C)[NH+]1Cc1ccccc1 ZINC001168047579 945371312 /nfs/dbraw/zinc/37/13/12/945371312.db2.gz QUKRMIKBSQRRHK-JXXFODFXSA-N 1 3 356.535 3.702 20 30 FHEDHO CC[C@@H](NCc1ccccc1C[NH+]1CCC(O)CC1)c1ccc(C#N)cc1 ZINC000278906434 948062956 /nfs/dbraw/zinc/06/29/56/948062956.db2.gz ZTDXWXKPBAONPS-HSZRJFAPSA-N 1 3 363.505 3.756 20 30 FHEDHO C=CCOc1ccc(CN[C@@H]2C[C@@]3(CC[NH2+]C3)Oc3ccccc32)cc1 ZINC000423099566 943393505 /nfs/dbraw/zinc/39/35/05/943393505.db2.gz FNISYSBJZRPZTC-IFMALSPDSA-N 1 3 350.462 3.597 20 30 FHEDHO C[C@@H](c1cccc(C#N)c1)[NH+]1CCC(CCN2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000187711122 934857123 /nfs/dbraw/zinc/85/71/23/934857123.db2.gz XEGPDXULHQYSJP-QRVBRYPASA-N 1 3 355.526 3.831 20 30 FHEDHO N#Cc1ccc(N2CCC([NH2+]C3CCN(CC4CCCC4)CC3)CC2)cc1 ZINC000375896075 940029639 /nfs/dbraw/zinc/02/96/39/940029639.db2.gz SOIGIRGSTZYNBM-UHFFFAOYSA-N 1 3 366.553 3.771 20 30 FHEDHO Cc1nc(CN)ccc1[C@H](C)[NH2+]C1CCC(Oc2ccccc2C#N)CC1 ZINC000422984879 943358542 /nfs/dbraw/zinc/35/85/42/943358542.db2.gz BNJQKONJZGAXPA-IJNIYJAUSA-N 1 3 364.493 3.761 20 30 FHEDHO C[C@H](NC[C@@H]1CC[N@H+](C)[C@@H]1c1cccs1)c1ccc(OCC#N)cc1 ZINC000375812621 939927791 /nfs/dbraw/zinc/92/77/91/939927791.db2.gz RIUPMCLWNYYDDR-KNBMTAEXSA-N 1 3 355.507 3.994 20 30 FHEDHO C[C@H](NC[C@@H]1CC[N@@H+](C)[C@@H]1c1cccs1)c1ccc(OCC#N)cc1 ZINC000375812621 939927795 /nfs/dbraw/zinc/92/77/95/939927795.db2.gz RIUPMCLWNYYDDR-KNBMTAEXSA-N 1 3 355.507 3.994 20 30 FHEDHO CC[N@H+](C)Cc1cccc(CNCc2cn(C)nc2-c2ccc(C#N)cc2)c1 ZINC000180171388 940739120 /nfs/dbraw/zinc/73/91/20/940739120.db2.gz PBDGUMZITXQJJX-UHFFFAOYSA-N 1 3 373.504 3.700 20 30 FHEDHO CC[N@@H+](C)Cc1cccc(CNCc2cn(C)nc2-c2ccc(C#N)cc2)c1 ZINC000180171388 940739122 /nfs/dbraw/zinc/73/91/22/940739122.db2.gz PBDGUMZITXQJJX-UHFFFAOYSA-N 1 3 373.504 3.700 20 30 FHEDHO CN1CC[C@]2(CC[N@H+](Cc3cccc(OCc4ccccc4C#N)c3)C2)C1 ZINC000430120152 942917294 /nfs/dbraw/zinc/91/72/94/942917294.db2.gz LPHVFRTWIPQHRU-QHCPKHFHSA-N 1 3 361.489 3.665 20 30 FHEDHO CN1CC[C@]2(CC[N@@H+](Cc3cccc(OCc4ccccc4C#N)c3)C2)C1 ZINC000430120152 942917300 /nfs/dbraw/zinc/91/73/00/942917300.db2.gz LPHVFRTWIPQHRU-QHCPKHFHSA-N 1 3 361.489 3.665 20 30 FHEDHO C#CCCOc1ccc(C[NH2+]C[C@@H]2CCN(CCc3ccccc3)C2)cc1 ZINC000236685430 942987540 /nfs/dbraw/zinc/98/75/40/942987540.db2.gz BURRHFJNDIHXSH-QHCPKHFHSA-N 1 3 362.517 3.743 20 30 FHEDHO C[C@H](CC1(C#N)CCOCC1)[NH2+]C[C@H]1CCCCN(Cc2ccccc2)C1 ZINC000602665906 568013662 /nfs/dbraw/zinc/01/36/62/568013662.db2.gz DSMMWMHISFKEEU-IFMALSPDSA-N 1 3 369.553 3.977 20 30 FHEDHO C[C@H](CC1(C#N)CCOCC1)NC[C@H]1CCCC[N@H+](Cc2ccccc2)C1 ZINC000602665906 568013663 /nfs/dbraw/zinc/01/36/63/568013663.db2.gz DSMMWMHISFKEEU-IFMALSPDSA-N 1 3 369.553 3.977 20 30 FHEDHO C[C@H](CC1(C#N)CCOCC1)NC[C@H]1CCCC[N@@H+](Cc2ccccc2)C1 ZINC000602665906 568013665 /nfs/dbraw/zinc/01/36/65/568013665.db2.gz DSMMWMHISFKEEU-IFMALSPDSA-N 1 3 369.553 3.977 20 30 FHEDHO N#Cc1ccc2c(c1)CCCC[C@@H]2NCC1([NH+]2CCCC2)CCOCC1 ZINC000481914452 568182101 /nfs/dbraw/zinc/18/21/01/568182101.db2.gz ALELXHPJYDNPPK-NRFANRHFSA-N 1 3 353.510 3.560 20 30 FHEDHO CC[C@@H](NCc1ccccc1C[N@@H+]1CCC[C@H]1CO)c1ccc(C#N)cc1 ZINC000278752853 938799733 /nfs/dbraw/zinc/79/97/33/938799733.db2.gz NXURNTPEPGQXLR-XZOQPEGZSA-N 1 3 363.505 3.756 20 30 FHEDHO CC[C@@H](NCc1ccccc1C[N@H+]1CCC[C@H]1CO)c1ccc(C#N)cc1 ZINC000278752853 938799735 /nfs/dbraw/zinc/79/97/35/938799735.db2.gz NXURNTPEPGQXLR-XZOQPEGZSA-N 1 3 363.505 3.756 20 30 FHEDHO CN(CCC#N)c1ccc(CNC[C@H]2CC[N@H+](C)[C@H]2c2ccccc2)cc1 ZINC000377761741 941973704 /nfs/dbraw/zinc/97/37/04/941973704.db2.gz NGZKPXRJSLGOCA-GGAORHGYSA-N 1 3 362.521 3.819 20 30 FHEDHO CN(CCC#N)c1ccc(CNC[C@H]2CC[N@@H+](C)[C@H]2c2ccccc2)cc1 ZINC000377761741 941973706 /nfs/dbraw/zinc/97/37/06/941973706.db2.gz NGZKPXRJSLGOCA-GGAORHGYSA-N 1 3 362.521 3.819 20 30 FHEDHO CN(CCC#N)c1ccc(CNC[C@H]2CC[N@H+](Cc3ccccc3)C2)cc1 ZINC000192933686 944422485 /nfs/dbraw/zinc/42/24/85/944422485.db2.gz HEUKIYCZCZKDPT-JOCHJYFZSA-N 1 3 362.521 3.648 20 30 FHEDHO CN(CCC#N)c1ccc(CNC[C@H]2CC[N@@H+](Cc3ccccc3)C2)cc1 ZINC000192933686 944422488 /nfs/dbraw/zinc/42/24/88/944422488.db2.gz HEUKIYCZCZKDPT-JOCHJYFZSA-N 1 3 362.521 3.648 20 30 FHEDHO C[C@H](CC1(C#N)CCOCC1)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000602544702 567990042 /nfs/dbraw/zinc/99/00/42/567990042.db2.gz JNZXKZFOZHOHKX-VEEZFSHISA-N 1 3 367.537 3.871 20 30 FHEDHO C[C@H](CC1(C#N)CCOCC1)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1 ZINC000602544702 567990043 /nfs/dbraw/zinc/99/00/43/567990043.db2.gz JNZXKZFOZHOHKX-VEEZFSHISA-N 1 3 367.537 3.871 20 30 FHEDHO C[C@@H]1C[C@@H](N2CCC3SC(=O)C=C3C2)C[C@H](C)[N@H+]1Cc1ccccc1 ZINC001168047584 945371361 /nfs/dbraw/zinc/37/13/61/945371361.db2.gz QUKRMIKBSQRRHK-WOUAJJJCSA-N 1 3 356.535 3.702 20 30 FHEDHO C[C@@H]1C[C@@H](N2CCC3SC(=O)C=C3C2)C[C@H](C)[N@@H+]1Cc1ccccc1 ZINC001168047584 945371369 /nfs/dbraw/zinc/37/13/69/945371369.db2.gz QUKRMIKBSQRRHK-WOUAJJJCSA-N 1 3 356.535 3.702 20 30 FHEDHO [NH2+]=C(NCCCN(Cc1ccccc1)Cc1ccccc1)Nc1ccccn1 ZINC000178423607 946230510 /nfs/dbraw/zinc/23/05/10/946230510.db2.gz OQPGSJNZFXGLFN-UHFFFAOYSA-N 1 3 373.504 3.901 20 30 FHEDHO CC1(C)C[N@H+](Cc2ccccc2)CC[C@@H]1NCCOc1ccccc1C#N ZINC000549164591 941568536 /nfs/dbraw/zinc/56/85/36/941568536.db2.gz IQPVTSZBWVYUSR-QFIPXVFZSA-N 1 3 363.505 3.827 20 30 FHEDHO CC1(C)C[N@@H+](Cc2ccccc2)CC[C@@H]1NCCOc1ccccc1C#N ZINC000549164591 941568538 /nfs/dbraw/zinc/56/85/38/941568538.db2.gz IQPVTSZBWVYUSR-QFIPXVFZSA-N 1 3 363.505 3.827 20 30 FHEDHO C=C(C)C[NH+]1CCC(N[C@@H](CC)c2cc(OC)c(OC)c(OC)c2)CC1 ZINC000652150946 946385566 /nfs/dbraw/zinc/38/55/66/946385566.db2.gz DGABYWFQDKVSEO-SFHVURJKSA-N 1 3 362.514 3.794 20 30 FHEDHO CCN1CCC[C@@H](C[NH2+]Cc2cccc(OCc3ccccc3C#N)c2)C1 ZINC000066905668 946504587 /nfs/dbraw/zinc/50/45/87/946504587.db2.gz JMVDGQWYOIZRHC-FQEVSTJZSA-N 1 3 363.505 3.959 20 30 FHEDHO CCN1CCC[C@H](C[NH2+]Cc2cccc(OCc3ccccc3C#N)c2)C1 ZINC000066905667 946505292 /nfs/dbraw/zinc/50/52/92/946505292.db2.gz JMVDGQWYOIZRHC-HXUWFJFHSA-N 1 3 363.505 3.959 20 30 FHEDHO C[C@H](c1ccccc1)N1CC[C@@H](NC(=O)NC2CC(C)(C)[NH2+]C(C)(C)C2)C1 ZINC000328699087 946995085 /nfs/dbraw/zinc/99/50/85/946995085.db2.gz VJXQHLGFUMWHPI-SJLPKXTDSA-N 1 3 372.557 3.635 20 30 FHEDHO C=CCOc1ccccc1CN1CCC(C[NH+]2C[C@H](C)O[C@@H](C)C2)CC1 ZINC000512188213 948748758 /nfs/dbraw/zinc/74/87/58/948748758.db2.gz WZTGATMKKZPADO-OALUTQOASA-N 1 3 358.526 3.573 20 30 FHEDHO N#Cc1ccc(CN2CCC([NH2+]C3CCN(C4CCCC4)CC3)CC2)cc1 ZINC000181858314 567966884 /nfs/dbraw/zinc/96/68/84/567966884.db2.gz PSAUYUJNPPEIBF-UHFFFAOYSA-N 1 3 366.553 3.519 20 30 FHEDHO COc1cc(C[NH2+][C@H]2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)ccc1C#N ZINC000583234469 937264609 /nfs/dbraw/zinc/26/46/09/937264609.db2.gz RJUPPBXTSSSLRU-KOUNCHBCSA-N 1 3 361.489 3.852 20 30 FHEDHO C=CCOc1ccc(C[NH2+]CCCCN2C[C@H](C)O[C@@H](C)C2)cc1Cl ZINC000237668463 936189022 /nfs/dbraw/zinc/18/90/22/936189022.db2.gz KXKQVMLSGIQOQF-IRXDYDNUSA-N 1 3 366.933 3.884 20 30 FHEDHO Cc1cccc(N2CCN(CCCC[NH2+]C3CCC(C#N)CC3)CC2)c1 ZINC000602512256 567989370 /nfs/dbraw/zinc/98/93/70/567989370.db2.gz WUVWKXZALGNPAD-UHFFFAOYSA-N 1 3 354.542 3.569 20 30 FHEDHO N#Cc1ccc2c(c1)CCCC[C@H]2NCC1([NH+]2CCCC2)CCOCC1 ZINC000481914453 568182093 /nfs/dbraw/zinc/18/20/93/568182093.db2.gz ALELXHPJYDNPPK-OAQYLSRUSA-N 1 3 353.510 3.560 20 30 FHEDHO C=CCOc1ccc(C[NH2+]CCCCN2C[C@@H](C)O[C@H](C)C2)cc1Cl ZINC000237504311 936095748 /nfs/dbraw/zinc/09/57/48/936095748.db2.gz KXKQVMLSGIQOQF-IAGOWNOFSA-N 1 3 366.933 3.884 20 30 FHEDHO C=C(C)[C@@H]1OCC[C@@H]1C[NH2+][C@@H]1CCC[C@@H]2CN(Cc3ccccc3)C[C@@H]21 ZINC000436295324 944181085 /nfs/dbraw/zinc/18/10/85/944181085.db2.gz GSIPBJVCNOMUOJ-ZQGJOIPISA-N 1 3 354.538 3.858 20 30 FHEDHO C[C@H](CC1(C#N)CCOCC1)[NH2+]C[C@@H]1CCCCN(Cc2ccccc2)C1 ZINC000602665907 568013610 /nfs/dbraw/zinc/01/36/10/568013610.db2.gz DSMMWMHISFKEEU-IRLDBZIGSA-N 1 3 369.553 3.977 20 30 FHEDHO C[C@H](CC1(C#N)CCOCC1)NC[C@@H]1CCCC[N@H+](Cc2ccccc2)C1 ZINC000602665907 568013611 /nfs/dbraw/zinc/01/36/11/568013611.db2.gz DSMMWMHISFKEEU-IRLDBZIGSA-N 1 3 369.553 3.977 20 30 FHEDHO C[C@H](CC1(C#N)CCOCC1)NC[C@@H]1CCCC[N@@H+](Cc2ccccc2)C1 ZINC000602665907 568013612 /nfs/dbraw/zinc/01/36/12/568013612.db2.gz DSMMWMHISFKEEU-IRLDBZIGSA-N 1 3 369.553 3.977 20 30 FHEDHO C#CCOc1ccc(CNC[C@@H]2CCC[N@H+](Cc3cccs3)C2)cc1 ZINC000236693087 943466846 /nfs/dbraw/zinc/46/68/46/943466846.db2.gz HNQVXLYESVGNJN-IBGZPJMESA-N 1 3 354.519 3.762 20 30 FHEDHO C#CCOc1ccc(CNC[C@@H]2CCC[N@@H+](Cc3cccs3)C2)cc1 ZINC000236693087 943466848 /nfs/dbraw/zinc/46/68/48/943466848.db2.gz HNQVXLYESVGNJN-IBGZPJMESA-N 1 3 354.519 3.762 20 30 FHEDHO C=C(C)[C@@H]1OCC[C@@H]1C[NH2+][C@@H]1CCC[C@@H]2CN(Cc3ccccc3)C[C@H]21 ZINC000436295318 944180649 /nfs/dbraw/zinc/18/06/49/944180649.db2.gz GSIPBJVCNOMUOJ-JLMDMGSGSA-N 1 3 354.538 3.858 20 30 FHEDHO C=CCOc1cccc(CN2CCC(C[NH+]3C[C@H](C)O[C@@H](C)C3)CC2)c1 ZINC000512177591 948666125 /nfs/dbraw/zinc/66/61/25/948666125.db2.gz FPTUUBBRLGDWNF-OALUTQOASA-N 1 3 358.526 3.573 20 30 FHEDHO C=CCOc1cccc(C[NH+]2CCC(CN3C[C@H](C)O[C@@H](C)C3)CC2)c1 ZINC000512177591 948666128 /nfs/dbraw/zinc/66/61/28/948666128.db2.gz FPTUUBBRLGDWNF-OALUTQOASA-N 1 3 358.526 3.573 20 30 FHEDHO CC[N@H+](CCC1CCN(Cc2ccc(C#N)cc2OC)CC1)CC1CC1 ZINC000537849189 931337246 /nfs/dbraw/zinc/33/72/46/931337246.db2.gz GZYGAWNCDRJWDF-UHFFFAOYSA-N 1 3 355.526 3.901 20 30 FHEDHO CC[N@@H+](CCC1CCN(Cc2ccc(C#N)cc2OC)CC1)CC1CC1 ZINC000537849189 931337250 /nfs/dbraw/zinc/33/72/50/931337250.db2.gz GZYGAWNCDRJWDF-UHFFFAOYSA-N 1 3 355.526 3.901 20 30 FHEDHO C[C@H]([NH2+]C[C@@H]1CCN(CCc2ccccc2)C1)c1ccc(C#N)c(F)c1 ZINC000538508806 934859535 /nfs/dbraw/zinc/85/95/35/934859535.db2.gz FJFIOCQDGBYBHM-HKUYNNGSSA-N 1 3 351.469 3.913 20 30 FHEDHO C=CCCc1ccccc1NC(=O)C1CCN(C2CC[NH+](CC)CC2)CC1 ZINC000584420511 938846993 /nfs/dbraw/zinc/84/69/93/938846993.db2.gz LFXBGSOTOIHSER-UHFFFAOYSA-N 1 3 369.553 3.940 20 30 FHEDHO N#Cc1ccccc1COc1cccc(C[NH2+]C[C@@H]2CCN(C3CC3)C2)c1 ZINC000066905268 946588738 /nfs/dbraw/zinc/58/87/38/946588738.db2.gz KPCNELHBTFRPEF-IBGZPJMESA-N 1 3 361.489 3.711 20 30 FHEDHO C[C@@H](CC1(C#N)CCOCC1)NC1C[C@H]2CC[C@@H](C1)[N@H+]2Cc1ccccc1 ZINC000602544701 567990107 /nfs/dbraw/zinc/99/01/07/567990107.db2.gz JNZXKZFOZHOHKX-BHGTWAMESA-N 1 3 367.537 3.871 20 30 FHEDHO C[C@@H](CC1(C#N)CCOCC1)NC1C[C@H]2CC[C@@H](C1)[N@@H+]2Cc1ccccc1 ZINC000602544701 567990108 /nfs/dbraw/zinc/99/01/08/567990108.db2.gz JNZXKZFOZHOHKX-BHGTWAMESA-N 1 3 367.537 3.871 20 30 FHEDHO C[C@@H]1CN(CCCC[NH2+][C@H]2CCCCc3cc(C#N)ccc32)C[C@@H](C)O1 ZINC000481664460 568081064 /nfs/dbraw/zinc/08/10/64/568081064.db2.gz XIKPLECXOYXHPC-HMFYCAOWSA-N 1 3 355.526 3.805 20 30 FHEDHO C[C@@H](c1ccc(C#N)cc1)[NH+]1CCC(CCN2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000177499473 941129864 /nfs/dbraw/zinc/12/98/64/941129864.db2.gz XTHIGNWQNDRFPH-OTWHNJEPSA-N 1 3 355.526 3.831 20 30 FHEDHO CN(Cc1cn2ccccc2c1C#N)CC1CCN(c2cc[nH+]cc2)CC1 ZINC000501046264 942273632 /nfs/dbraw/zinc/27/36/32/942273632.db2.gz MCPLXKSEYFDBRS-UHFFFAOYSA-N 1 3 359.477 3.554 20 30 FHEDHO C#CCCOc1ccc(C[NH2+]C[C@H]2CCN(CCc3ccccc3)C2)cc1 ZINC000236685682 942987321 /nfs/dbraw/zinc/98/73/21/942987321.db2.gz BURRHFJNDIHXSH-HSZRJFAPSA-N 1 3 362.517 3.743 20 30 FHEDHO C=CCOc1ccc(CN[C@H]2C[C@]3(CC[NH2+]C3)Oc3ccccc32)cc1 ZINC000423099569 943393187 /nfs/dbraw/zinc/39/31/87/943393187.db2.gz FNISYSBJZRPZTC-UNMCSNQZSA-N 1 3 350.462 3.597 20 30 FHEDHO CN(Cc1ccc(C#N)cc1Cl)CC1CCN(c2cc[nH+]cc2)CC1 ZINC000439427966 944622966 /nfs/dbraw/zinc/62/29/66/944622966.db2.gz FGDBEPXYRINMNZ-UHFFFAOYSA-N 1 3 354.885 3.955 20 30 FHEDHO C[C@@H]1CN(CCCC[NH2+][C@@H]2CCCCc3cc(C#N)ccc32)C[C@@H](C)O1 ZINC000481664462 568083700 /nfs/dbraw/zinc/08/37/00/568083700.db2.gz XIKPLECXOYXHPC-JBYIUTFZSA-N 1 3 355.526 3.805 20 30 FHEDHO CC1(C)C[N@H+](Cc2ccccc2)CC[C@H]1NCCOc1ccccc1C#N ZINC000549164590 941568460 /nfs/dbraw/zinc/56/84/60/941568460.db2.gz IQPVTSZBWVYUSR-JOCHJYFZSA-N 1 3 363.505 3.827 20 30 FHEDHO CC1(C)C[N@@H+](Cc2ccccc2)CC[C@H]1NCCOc1ccccc1C#N ZINC000549164590 941568461 /nfs/dbraw/zinc/56/84/61/941568461.db2.gz IQPVTSZBWVYUSR-JOCHJYFZSA-N 1 3 363.505 3.827 20 30 FHEDHO CN1CCC2(CC1)C[C@@H]([NH2+]CCc1cccc(C#N)c1)c1ccccc1O2 ZINC000366516016 942488208 /nfs/dbraw/zinc/48/82/08/942488208.db2.gz FFYZFDBBIGXMRI-OAQYLSRUSA-N 1 3 361.489 3.679 20 30 FHEDHO N#CC1CCC([NH2+]CCCOC2CCN(Cc3ccccc3)CC2)CC1 ZINC000602564626 567995522 /nfs/dbraw/zinc/99/55/22/567995522.db2.gz AWELCBYGEKBWOU-UHFFFAOYSA-N 1 3 355.526 3.730 20 30 FHEDHO CC[N@H+](CCC1CCN(Cc2ccc(OC)c(C#N)c2)CC1)CC1CC1 ZINC000536140929 938438994 /nfs/dbraw/zinc/43/89/94/938438994.db2.gz MEWIAUVODVXVJH-UHFFFAOYSA-N 1 3 355.526 3.901 20 30 FHEDHO CC[N@@H+](CCC1CCN(Cc2ccc(OC)c(C#N)c2)CC1)CC1CC1 ZINC000536140929 938438995 /nfs/dbraw/zinc/43/89/95/938438995.db2.gz MEWIAUVODVXVJH-UHFFFAOYSA-N 1 3 355.526 3.901 20 30 FHEDHO Cc1nc2c(n1[C@@H]1CC[N@@H+](CC(=O)N[C@@H]3CCCC[C@H]3C)C1)CCCC2 ZINC000330355911 945660584 /nfs/dbraw/zinc/66/05/84/945660584.db2.gz RBFKAQSHEQEMNS-KBAYOESNSA-N 1 3 358.530 3.852 20 30 FHEDHO Cc1nc2c(n1[C@@H]1CC[N@H+](CC(=O)N[C@@H]3CCCC[C@H]3C)C1)CCCC2 ZINC000330355911 945660587 /nfs/dbraw/zinc/66/05/87/945660587.db2.gz RBFKAQSHEQEMNS-KBAYOESNSA-N 1 3 358.530 3.852 20 30 FHEDHO C=CCCn1cc(C[NH2+]CC2CCN(Cc3ccccc3Cl)CC2)nn1 ZINC000657354575 935334922 /nfs/dbraw/zinc/33/49/22/935334922.db2.gz SMHOGJUBZPJVLR-UHFFFAOYSA-N 1 3 373.932 3.509 20 30 FHEDHO C=CCCn1cc(CNCC2CC[NH+](Cc3ccccc3Cl)CC2)nn1 ZINC000657354575 935334929 /nfs/dbraw/zinc/33/49/29/935334929.db2.gz SMHOGJUBZPJVLR-UHFFFAOYSA-N 1 3 373.932 3.509 20 30 FHEDHO CC[NH+](CC)CCOc1ccc(CNCc2cccc(C#N)c2)cc1OC ZINC000048748116 935847714 /nfs/dbraw/zinc/84/77/14/935847714.db2.gz YMBVTSOBXDVVKF-UHFFFAOYSA-N 1 3 367.493 3.577 20 30 FHEDHO C=CCOc1ccc(C[NH2+]CC2CCN(Cc3ccncc3)CC2)cc1 ZINC000657611937 936092289 /nfs/dbraw/zinc/09/22/89/936092289.db2.gz FJDDXISXDICRBS-UHFFFAOYSA-N 1 3 351.494 3.648 20 30 FHEDHO CC[C@@H](NCc1ccccc1C[N@@H+]1CCC[C@@H]1CO)c1ccc(C#N)cc1 ZINC000278752825 938799430 /nfs/dbraw/zinc/79/94/30/938799430.db2.gz NXURNTPEPGQXLR-DHIUTWEWSA-N 1 3 363.505 3.756 20 30 FHEDHO CC[C@@H](NCc1ccccc1C[N@H+]1CCC[C@@H]1CO)c1ccc(C#N)cc1 ZINC000278752825 938799431 /nfs/dbraw/zinc/79/94/31/938799431.db2.gz NXURNTPEPGQXLR-DHIUTWEWSA-N 1 3 363.505 3.756 20 30 FHEDHO CC[C@@H]([NH2+]CC1(O)CCN(Cc2ccccc2)CC1)c1ccc(C#N)cc1 ZINC000414312157 940939096 /nfs/dbraw/zinc/93/90/96/940939096.db2.gz WEWJEEKDZRZGNC-JOCHJYFZSA-N 1 3 363.505 3.626 20 30 FHEDHO C=CCOc1ccc(CN[C@H]2C[C@@]3(CC[NH2+]C3)Oc3ccccc32)cc1 ZINC000423099568 943393434 /nfs/dbraw/zinc/39/34/34/943393434.db2.gz FNISYSBJZRPZTC-RBBKRZOGSA-N 1 3 350.462 3.597 20 30 FHEDHO C=C(C)C[NH+]1CCC(N[C@H](CC)c2cc(OC)c(OC)c(OC)c2)CC1 ZINC000652150945 946385298 /nfs/dbraw/zinc/38/52/98/946385298.db2.gz DGABYWFQDKVSEO-GOSISDBHSA-N 1 3 362.514 3.794 20 30 FHEDHO N#CCCC[C@H](NC[C@]1(O)CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000601966664 567889215 /nfs/dbraw/zinc/88/92/15/567889215.db2.gz SRUMUEASYKBKOI-XZOQPEGZSA-N 1 3 363.505 3.648 20 30 FHEDHO N#CCCC[C@H](NC[C@]1(O)CC[N@@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000601966664 567889216 /nfs/dbraw/zinc/88/92/16/567889216.db2.gz SRUMUEASYKBKOI-XZOQPEGZSA-N 1 3 363.505 3.648 20 30 FHEDHO C[C@@H](CC1(C#N)CCOCC1)[NH2+]CC1CCN(Cc2cccs2)CC1 ZINC000602529320 567988139 /nfs/dbraw/zinc/98/81/39/567988139.db2.gz AVZPHEORALBURH-KRWDZBQOSA-N 1 3 361.555 3.649 20 30 FHEDHO C=CCOc1c(Cl)cc(C[N@H+](C)C[C@H]2CCCN(C)C2)cc1OC ZINC000628140404 936033173 /nfs/dbraw/zinc/03/31/73/936033173.db2.gz JOXJLUZSPTYWDK-HNNXBMFYSA-N 1 3 352.906 3.687 20 30 FHEDHO C=CCOc1c(Cl)cc(C[N@@H+](C)C[C@H]2CCCN(C)C2)cc1OC ZINC000628140404 936033176 /nfs/dbraw/zinc/03/31/76/936033176.db2.gz JOXJLUZSPTYWDK-HNNXBMFYSA-N 1 3 352.906 3.687 20 30 FHEDHO CCc1ccc(NC(=[NH2+])NC2CC(N3CCC(C(F)(F)F)CC3)C2)cc1 ZINC000262470036 938976362 /nfs/dbraw/zinc/97/63/62/938976362.db2.gz OPEKRAIZUIRUMA-UHFFFAOYSA-N 1 3 368.447 3.781 20 30 FHEDHO CN(CCCOc1cccc(C#N)c1)C[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000383105253 945247477 /nfs/dbraw/zinc/24/74/77/945247477.db2.gz HDGXMULYRACXQK-QFIPXVFZSA-N 1 3 363.505 3.781 20 30 FHEDHO CN(CCCOc1cccc(C#N)c1)C[C@@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000383105253 945247488 /nfs/dbraw/zinc/24/74/88/945247488.db2.gz HDGXMULYRACXQK-QFIPXVFZSA-N 1 3 363.505 3.781 20 30 FHEDHO C[C@H](NC[C@H]1CC[N@H+](C)[C@H]1c1cccs1)c1ccc(OCC#N)cc1 ZINC000375812629 939928302 /nfs/dbraw/zinc/92/83/02/939928302.db2.gz RIUPMCLWNYYDDR-XAUMDUMWSA-N 1 3 355.507 3.994 20 30 FHEDHO C[C@H](NC[C@H]1CC[N@@H+](C)[C@H]1c1cccs1)c1ccc(OCC#N)cc1 ZINC000375812629 939928306 /nfs/dbraw/zinc/92/83/06/939928306.db2.gz RIUPMCLWNYYDDR-XAUMDUMWSA-N 1 3 355.507 3.994 20 30 FHEDHO CN(C)CC(C)(C)C[NH2+]Cc1cccc(OCc2ccccc2C#N)c1 ZINC000237093884 942662783 /nfs/dbraw/zinc/66/27/83/942662783.db2.gz KWUDTHVLSVJNHI-UHFFFAOYSA-N 1 3 351.494 3.815 20 30 FHEDHO CC(C)(C)N1CCC([NH2+]CC2CCN(c3ccccc3C#N)CC2)CC1 ZINC000378402461 942712377 /nfs/dbraw/zinc/71/23/77/942712377.db2.gz LQVUZCSXQSOFMJ-UHFFFAOYSA-N 1 3 354.542 3.627 20 30 FHEDHO C=CCOc1ccc(CN[C@@H]2C[C@]3(CC[NH2+]C3)Oc3ccccc32)cc1 ZINC000423099567 943393351 /nfs/dbraw/zinc/39/33/51/943393351.db2.gz FNISYSBJZRPZTC-IRLDBZIGSA-N 1 3 350.462 3.597 20 30 FHEDHO C=C(C)[C@@H]1OCC[C@@H]1C[NH2+][C@@H]1CCC[C@H]2CN(Cc3ccccc3)C[C@H]21 ZINC000436295320 944180634 /nfs/dbraw/zinc/18/06/34/944180634.db2.gz GSIPBJVCNOMUOJ-KCSJKLDESA-N 1 3 354.538 3.858 20 30 FHEDHO CCCN1CCN(c2ccccc2C[NH2+]CC2CCC(C#N)CC2)CC1 ZINC000441349318 946503245 /nfs/dbraw/zinc/50/32/45/946503245.db2.gz PFRIYLYNWGLNGA-UHFFFAOYSA-N 1 3 354.542 3.638 20 30 FHEDHO N#CCCC[C@H](NC[C@@]1(O)CC[N@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000601966662 567889145 /nfs/dbraw/zinc/88/91/45/567889145.db2.gz SRUMUEASYKBKOI-GOTSBHOMSA-N 1 3 363.505 3.648 20 30 FHEDHO N#CCCC[C@H](NC[C@@]1(O)CC[N@@H+](Cc2ccccc2)C1)c1ccccc1 ZINC000601966662 567889146 /nfs/dbraw/zinc/88/91/46/567889146.db2.gz SRUMUEASYKBKOI-GOTSBHOMSA-N 1 3 363.505 3.648 20 30 FHEDHO C[C@@H](c1cccc(C#N)c1)[NH+]1CCC(CCN2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000187711082 934856993 /nfs/dbraw/zinc/85/69/93/934856993.db2.gz XEGPDXULHQYSJP-OTWHNJEPSA-N 1 3 355.526 3.831 20 30 FHEDHO C=CCC[C@@H](NCC1(O)CC[NH+](Cc2ccccc2)CC1)c1ccco1 ZINC000414309458 940932609 /nfs/dbraw/zinc/93/26/09/940932609.db2.gz RRCJPOQGUDMPJH-HXUWFJFHSA-N 1 3 354.494 3.904 20 30 FHEDHO C=CCC[C@@H]([NH2+]CC1(O)CCN(Cc2ccccc2)CC1)c1ccco1 ZINC000414309458 940932610 /nfs/dbraw/zinc/93/26/10/940932610.db2.gz RRCJPOQGUDMPJH-HXUWFJFHSA-N 1 3 354.494 3.904 20 30 FHEDHO N#CCOc1ccc(C[NH2+]C2C[C@H]3CC[C@@H](C2)N3Cc2ccccc2)cc1 ZINC000180138046 941353071 /nfs/dbraw/zinc/35/30/71/941353071.db2.gz BGMWCMSWNWIOQD-FRIKZZABSA-N 1 3 361.489 3.874 20 30 FHEDHO C=C(C)[C@@H]1OCC[C@@H]1C[NH2+][C@@H]1CCC[C@H]2CN(Cc3ccccc3)C[C@@H]21 ZINC000436295322 944181215 /nfs/dbraw/zinc/18/12/15/944181215.db2.gz GSIPBJVCNOMUOJ-YSFPZDHXSA-N 1 3 354.538 3.858 20 30 FHEDHO CCC[NH+]1CCN(c2ccccc2CN(C)Cc2ccc(C#N)cc2)CC1 ZINC000507213822 945045525 /nfs/dbraw/zinc/04/55/25/945045525.db2.gz PNBCSMKUDRRVAG-UHFFFAOYSA-N 1 3 362.521 3.722 20 30 FHEDHO C[C@@H]1CC(N2CCC3SC(=O)C=C3C2)C[C@@H](C)[NH+]1Cc1ccccc1 ZINC001168047582 945371007 /nfs/dbraw/zinc/37/10/07/945371007.db2.gz QUKRMIKBSQRRHK-QINHECLXSA-N 1 3 356.535 3.702 20 30 FHEDHO