smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(CCCCC[NH+]2CCC(C#N)(c3ccccc3)CC2)C(C)=[NH+]1 ZINC000014096346 561736548 /nfs/dbraw/zinc/73/65/48/561736548.db2.gz JCTVCYAMDFKFLR-PMERELPUSA-N 2 1 564.677 5.541 1 30 KKEFMP CC[NH+](CC)CCCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(NC(=S)NCCC[NH+]3CCOCC3)nc2n1 ZINC000014944281 561742357 /nfs/dbraw/zinc/74/23/57/561742357.db2.gz HDKFOWNECFEDEY-UHFFFAOYSA-N 2 1 619.667 5.762 1 30 KKEFMP CC[NH+](CC)CCC[C@H](C)[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027085719 561836152 /nfs/dbraw/zinc/83/61/52/561836152.db2.gz HSYRGALWEJNIRW-DKHFCPMUSA-N 2 1 532.050 7.230 1 30 KKEFMP CC[NH+](CC)CCC/[NH+]=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027098733 561838389 /nfs/dbraw/zinc/83/83/89/561838389.db2.gz NXXMCNDRLHEIMO-VMRBLXROSA-N 2 1 520.888 6.450 1 30 KKEFMP C[NH+](CC(=O)Nc1nc2cc3nc(NC(=O)C[N@H+](C)C4CCCCCCC4)sc3cc2s1)C1CCCCCCC1 ZINC000027184142 561842326 /nfs/dbraw/zinc/84/23/26/561842326.db2.gz DYGSHOXYCQLVGS-UHFFFAOYSA-N 2 1 584.856 8.171 1 30 KKEFMP CC[NH+](CC)CCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(C[N@@H+](C)Cc3ccccc3)cc1)C2 ZINC000045366304 562662057 /nfs/dbraw/zinc/66/20/57/562662057.db2.gz BHEFQVICVNMJDR-DFKUXCBWSA-N 2 1 510.722 7.032 1 30 KKEFMP C[N@H+](Cc1ccccc1)Cc1ccc(C#Cc2cc(-c3nn(CCC[NH+]4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1 ZINC000049695477 562670583 /nfs/dbraw/zinc/67/05/83/562670583.db2.gz CXCDLXPYSUCCLQ-UHFFFAOYSA-N 2 1 672.295 5.275 1 30 KKEFMP C[N@@H+](Cc1ccccc1)Cc1ccc(C#Cc2cc(-c3nn(CCC[NH+]4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1 ZINC000049695477 562670584 /nfs/dbraw/zinc/67/05/84/562670584.db2.gz CXCDLXPYSUCCLQ-UHFFFAOYSA-N 2 1 672.295 5.275 1 30 KKEFMP C[C@H]([NH2+]Cc1ccc(C#Cc2cc(-c3nn(CCC[NH+]4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1)c1ccccc1 ZINC000049695508 562670671 /nfs/dbraw/zinc/67/06/71/562670671.db2.gz BBVCFWJIGUDZPJ-NDEPHWFRSA-N 2 1 672.295 5.494 1 30 KKEFMP COc1ccc(/C=C2/CC[N@@H+]3[C@@H]4[C@@]5(C[C@@H]3CCC2=O)C[NH+]2CC[C@H]5C(c3nccc5c6cccc(O)c6[nH]c53)=C[C@@]4(O)CC/C=C\CCCC2)cc1OC ZINC000049710002 562671528 /nfs/dbraw/zinc/67/15/28/562671528.db2.gz PIEBCUIAMJMPER-KARWPXHQSA-N 2 1 728.934 7.675 1 30 KKEFMP COc1ccc(/C=C2/CC[NH+]3[C@@H]4[C@@]5(C[C@@H]3CCC2=O)C[N@@H+]2CC[C@H]5C(c3nccc5c6cccc(O)c6[nH]c53)=C[C@@]4(O)CC/C=C\CCCC2)cc1OC ZINC000049710002 562671529 /nfs/dbraw/zinc/67/15/29/562671529.db2.gz PIEBCUIAMJMPER-KARWPXHQSA-N 2 1 728.934 7.675 1 30 KKEFMP COc1ccc(/C=C2/CC[NH+]3[C@@H]4[C@@]5(C[C@@H]3CCC2=O)C[N@H+]2CC[C@H]5C(c3nccc5c6cccc(O)c6[nH]c53)=C[C@@]4(O)CC/C=C\CCCC2)cc1OC ZINC000049710002 562671530 /nfs/dbraw/zinc/67/15/30/562671530.db2.gz PIEBCUIAMJMPER-KARWPXHQSA-N 2 1 728.934 7.675 1 30 KKEFMP O=C1CC[C@H]2C[C@]34C[N@@H+]5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[NH+]2CC/C1=C/c1c(Cl)cccc1Cl ZINC000049710150 562671609 /nfs/dbraw/zinc/67/16/09/562671609.db2.gz IAHQSZBOMPDYFS-PPLJFVSWSA-N 2 1 737.772 8.965 1 30 KKEFMP O=C1CC[C@H]2C[C@]34C[NH+]5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[N@H+]2CC/C1=C/c1c(Cl)cccc1Cl ZINC000049710150 562671610 /nfs/dbraw/zinc/67/16/10/562671610.db2.gz IAHQSZBOMPDYFS-PPLJFVSWSA-N 2 1 737.772 8.965 1 30 KKEFMP O=C1CC[C@H]2C[C@]34C[NH+]5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[N@@H+]2CC/C1=C/c1c(Cl)cccc1Cl ZINC000049710150 562671611 /nfs/dbraw/zinc/67/16/11/562671611.db2.gz IAHQSZBOMPDYFS-PPLJFVSWSA-N 2 1 737.772 8.965 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@@H+]2CCC[C@H](C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049748222 562674720 /nfs/dbraw/zinc/67/47/20/562674720.db2.gz ASXZZPJDUJGTRI-TYDCLHAFSA-N 2 1 711.575 7.386 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@H+]2CCC[C@H](C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049748222 562674721 /nfs/dbraw/zinc/67/47/21/562674721.db2.gz ASXZZPJDUJGTRI-TYDCLHAFSA-N 2 1 711.575 7.386 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC([N@@H+]2CC[C@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049902494 562693323 /nfs/dbraw/zinc/69/33/23/562693323.db2.gz HLLXSXCPLYJSSX-SNFVSFKRSA-N 2 1 670.522 7.255 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC([N@H+]2CC[C@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049902494 562693324 /nfs/dbraw/zinc/69/33/24/562693324.db2.gz HLLXSXCPLYJSSX-SNFVSFKRSA-N 2 1 670.522 7.255 1 30 KKEFMP CCOC(=O)[C@H]1CCC[N@@H+](C2CC[NH+](CC[C@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000049902351 562693346 /nfs/dbraw/zinc/69/33/46/562693346.db2.gz DIISULLEIDDLEJ-LMQXDLELSA-N 2 1 740.613 8.463 1 30 KKEFMP CCOC(=O)[C@H]1CCC[N@H+](C2CC[NH+](CC[C@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000049902351 562693347 /nfs/dbraw/zinc/69/33/47/562693347.db2.gz DIISULLEIDDLEJ-LMQXDLELSA-N 2 1 740.613 8.463 1 30 KKEFMP COc1ccc2c(c1OC(=O)CCCCCC(=O)Oc1c(OC)ccc3c1[C@@]14CC[N@@H+](C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CC[NH+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000095550201 562760013 /nfs/dbraw/zinc/76/00/13/562760013.db2.gz FNFFHKIIVSQELF-ODDJTSCWSA-N 2 1 782.931 5.400 1 30 KKEFMP CC(=O)NCC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)cc5)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000095596638 562777022 /nfs/dbraw/zinc/77/70/22/562777022.db2.gz ALAGUVDTKNSBJJ-UHFFFAOYSA-N 2 1 713.710 5.290 1 30 KKEFMP COc1cc(/C=C2\CC/C(=C\c3ccc(OCCn4cc[nH+]c4C)c(OC)c3)C2=O)ccc1OCCn1cc[nH+]c1C ZINC000095596927 562777127 /nfs/dbraw/zinc/77/71/27/562777127.db2.gz HGKLZAITUMTTJD-MKYUKRCKSA-N 2 1 568.674 5.702 1 30 KKEFMP C[C@H]1/C(=[NH+]\CCC[NH+](C)C)c2c(=O)c3cc(Cl)ccc3n(O)c2C[C@@H]1c1ccc(Cl)cc1Cl ZINC000100884437 562808420 /nfs/dbraw/zinc/80/84/20/562808420.db2.gz HWFIHJYSLNQOAT-XXJZPHQBSA-N 2 1 506.861 5.916 1 30 KKEFMP CC[NH+](CCCCCCNC1=CC(=O)C(NCCCCCC[N@H+](CC)Cc2ccccc2)=CC1=O)Cc1ccccc1 ZINC000101069766 562809006 /nfs/dbraw/zinc/80/90/06/562809006.db2.gz KBWUBMMFRHZIRD-UHFFFAOYSA-N 2 1 572.838 6.250 1 30 KKEFMP CC[NH+](CCCCCCNC1=CC(=O)C(NCCCCCC[N@H+](CC)Cc2ccccc2Cl)=CC1=O)Cc1ccccc1Cl ZINC000101109300 562809234 /nfs/dbraw/zinc/80/92/34/562809234.db2.gz NDXMYEYXNUVGFB-UHFFFAOYSA-N 2 1 641.728 7.557 1 30 KKEFMP CCC1=C[C@@H]2C[N@@H+](C1)CCc1c3ccccc3[nH]c1[C@@](C#N)(c1cc3c(cc1OC)N(C)[C@H]1[C@]34CC[NH+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000169296847 562852481 /nfs/dbraw/zinc/85/24/81/562852481.db2.gz SDGCXPZEYBHPAE-QYFVRUCASA-N 2 1 759.948 5.147 1 30 KKEFMP CCC1=C[C@@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C#N)(c1cc3c(cc1OC)N(C)[C@H]1[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000169296847 562852482 /nfs/dbraw/zinc/85/24/82/562852482.db2.gz SDGCXPZEYBHPAE-QYFVRUCASA-N 2 1 759.948 5.147 1 30 KKEFMP CCC1=C[C@@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C#N)(c1cc3c(cc1OC)N(C)[C@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000169296847 562852483 /nfs/dbraw/zinc/85/24/83/562852483.db2.gz SDGCXPZEYBHPAE-QYFVRUCASA-N 2 1 759.948 5.147 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(C[N@H+]2CCC[C@@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000169317730 562855999 /nfs/dbraw/zinc/85/59/99/562855999.db2.gz QKDREOIGKWPZQZ-PMDGCZDBSA-N 2 1 783.682 9.035 1 30 KKEFMP C=C[C@@H]1C[NH+]2CC[C@H]1C[C@H]2[C@H](OCC(=O)OCCC[N@@H+](C)CCCOC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccnc2ccc(OC)cc21 ZINC000299826600 562883913 /nfs/dbraw/zinc/88/39/13/562883913.db2.gz NUDXKXVBWYDILJ-OZCODRHQSA-N 2 1 731.887 5.735 1 30 KKEFMP C=CC[N+]1(C)CCN(c2ccc(C=CC(=O)C=C(O)C=Cc3ccc(N4CC[N+](C)(CC=C)CC4)cc3)cc2)CC1 ZINC000653784988 562912331 /nfs/dbraw/zinc/91/23/31/562912331.db2.gz OUJPAZQFNWMJLK-JYFOCSDGSA-O 2 1 554.779 5.329 1 30 KKEFMP C=CC[N+]12CC[C@H]3[C@@H]1C[C@H]1C(=CCO[C@@H]4[C@H]1[C@@H]3N(c1ccccc1)[C@@H]1OCC=C3C[N@H+]5CC[C@]67c8ccccc8N4[C@H]6[C@H]1[C@H]3C[C@H]57)C2 ZINC000049946998 717130537 /nfs/dbraw/zinc/13/05/37/717130537.db2.gz SQFWNWHBBKLBMR-YUIDAARSSA-N 2 1 627.853 5.332 1 30 KKEFMP C=CC[N@+]12CC[C@H]3[C@@H]1C[C@H]1C(=CCO[C@@H]4[C@H]1[C@@H]3N(c1ccccc1)[C@@H]1OCC=C3C[N@H+]5CC[C@]67c8ccccc8N4[C@H]6[C@H]1[C@H]3C[C@H]57)C2 ZINC000253660853 717167037 /nfs/dbraw/zinc/16/70/37/717167037.db2.gz SQFWNWHBBKLBMR-BHOBTELBSA-N 2 1 627.853 5.332 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](Cc3ccoc3)CC2)c1 ZINC000014191792 561737567 /nfs/dbraw/zinc/73/75/67/561737567.db2.gz XOTSHFHJEWOEMY-UMSFTDKQSA-N 2 1 599.562 7.575 1 30 KKEFMP CC(C)C[NH+](CC/[NH+]=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)C ZINC000027083966 561835801 /nfs/dbraw/zinc/83/58/01/561835801.db2.gz KLAPLCPWZFUGGD-CIWKOQQESA-N 2 1 562.969 7.332 1 30 KKEFMP CC[N@H+](CCO)CCC/[NH+]=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096418 561838001 /nfs/dbraw/zinc/83/80/01/561838001.db2.gz JNVKEZOPFMTHSA-VMRBLXROSA-N 2 1 536.887 5.422 1 30 KKEFMP CC[N@@H+](CCO)CCC/[NH+]=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096418 561838002 /nfs/dbraw/zinc/83/80/02/561838002.db2.gz JNVKEZOPFMTHSA-VMRBLXROSA-N 2 1 536.887 5.422 1 30 KKEFMP CC[N@H+](CCC[C@@H](C)Nc1cc[nH+]c2cc(Cl)ccc12)CCOC(=O)CCCCCC1=C(C)C(=O)c2ccccc2C1=O ZINC000027425298 561858220 /nfs/dbraw/zinc/85/82/20/561858220.db2.gz IGJNWMKEARZYGQ-XMMPIXPASA-N 2 1 604.191 7.680 1 30 KKEFMP CC[N@@H+](CCC[C@@H](C)Nc1cc[nH+]c2cc(Cl)ccc12)CCOC(=O)CCCCCC1=C(C)C(=O)c2ccccc2C1=O ZINC000027425298 561858222 /nfs/dbraw/zinc/85/82/22/561858222.db2.gz IGJNWMKEARZYGQ-XMMPIXPASA-N 2 1 604.191 7.680 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(C[N@H+]2CCCC[C@@H]2CCO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027550484 561867931 /nfs/dbraw/zinc/86/79/31/561867931.db2.gz AUQCRJDJIAOZCU-ZIBWAFEGSA-N 2 1 726.630 8.673 1 30 KKEFMP CCOC(=O)[C@@H]1CCC[N@@H+](C2CC[NH+](CC[C@@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000027553157 561868676 /nfs/dbraw/zinc/86/86/76/561868676.db2.gz DIISULLEIDDLEJ-WJZBHWCMSA-N 2 1 740.613 8.463 1 30 KKEFMP CCOC(=O)[C@@H]1CCC[N@H+](C2CC[NH+](CC[C@@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000027553157 561868678 /nfs/dbraw/zinc/86/86/78/561868678.db2.gz DIISULLEIDDLEJ-WJZBHWCMSA-N 2 1 740.613 8.463 1 30 KKEFMP CO/N=C(\C[N@H+](C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029240899 562010014 /nfs/dbraw/zinc/01/00/14/562010014.db2.gz POAWUKKCNDHCML-DLQAREQWSA-N 2 1 690.556 8.623 1 30 KKEFMP CO/N=C(\C[N@@H+](C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029240899 562010016 /nfs/dbraw/zinc/01/00/16/562010016.db2.gz POAWUKKCNDHCML-DLQAREQWSA-N 2 1 690.556 8.623 1 30 KKEFMP O=C1CC[C@H]2C[C@]34C[N@@H+]5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[NH+]2CC/C1=C/c1ccc(F)cc1 ZINC000049710491 562671675 /nfs/dbraw/zinc/67/16/75/562671675.db2.gz AYPVEURVAMUPDW-RXCVRYRWSA-N 2 1 686.872 7.797 1 30 KKEFMP O=C1CC[C@H]2C[C@]34C[NH+]5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[N@H+]2CC/C1=C/c1ccc(F)cc1 ZINC000049710491 562671676 /nfs/dbraw/zinc/67/16/76/562671676.db2.gz AYPVEURVAMUPDW-RXCVRYRWSA-N 2 1 686.872 7.797 1 30 KKEFMP O=C1CC[C@H]2C[C@]34C[NH+]5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[N@@H+]2CC/C1=C/c1ccc(F)cc1 ZINC000049710491 562671677 /nfs/dbraw/zinc/67/16/77/562671677.db2.gz AYPVEURVAMUPDW-RXCVRYRWSA-N 2 1 686.872 7.797 1 30 KKEFMP CCC1=C[C@@H]2C[N@@H+](C1)CCc1c3ccccc3[nH]c1[C@@](C#N)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[NH+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095544813 562757858 /nfs/dbraw/zinc/75/78/58/562757858.db2.gz SDGCXPZEYBHPAE-FTJSZWTNSA-N 2 1 759.948 5.147 1 30 KKEFMP CCC1=C[C@@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C#N)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095544813 562757859 /nfs/dbraw/zinc/75/78/59/562757859.db2.gz SDGCXPZEYBHPAE-FTJSZWTNSA-N 2 1 759.948 5.147 1 30 KKEFMP CCC1=C[C@@H]2C[NH+](C1)CCc1c3ccccc3[nH]c1[C@@](C#N)(c1cc3c(cc1OC)N(C)[C@@H]1[C@]34CC[N@H+]3CC=C[C@](CC)([C@H]34)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC)C2 ZINC000095544813 562757860 /nfs/dbraw/zinc/75/78/60/562757860.db2.gz SDGCXPZEYBHPAE-FTJSZWTNSA-N 2 1 759.948 5.147 1 30 KKEFMP COc1ccc2c(c1OCc1cccc(COc3c(OC)ccc4c3[C@@]35CC[N@@H+](C)[C@@H](C4)[C@H]3C=C(OC)C(=O)C5)c1)[C@@]13CC[NH+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000095550163 562759946 /nfs/dbraw/zinc/75/99/46/562759946.db2.gz JCNDHWNQFLATCE-KBNPVKTLSA-N 2 1 760.928 6.096 1 30 KKEFMP CCCCCCCCCCc1c[nH+]c(Cn2c3c(c(=O)nc2SCc2ccc(F)cc2)CCC3)n1CC[NH+](CC)CC ZINC000095587500 562774319 /nfs/dbraw/zinc/77/43/19/562774319.db2.gz LBKVPVWOYJPTPQ-UHFFFAOYSA-N 2 1 595.873 7.433 1 30 KKEFMP C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)CCC[NH+]3CCCCC3)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000095695982 562788541 /nfs/dbraw/zinc/78/85/41/562788541.db2.gz PZWAMLJMRJINKY-HHHXNRCGSA-N 2 1 586.792 7.387 1 30 KKEFMP C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)CCC[NH+]3CCCCC3)cc([C@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000095695982 562788542 /nfs/dbraw/zinc/78/85/42/562788542.db2.gz PZWAMLJMRJINKY-HHHXNRCGSA-N 2 1 586.792 7.387 1 30 KKEFMP C=C[C@]12C=CC[N@H+]3[C@@H](c4cc5c(cc4O)NC4=C(C(=O)OC)C[C@]6(CC)C=CC[NH+]7CC[C@]54[C@@H]76)C[C@@]4(c5ccccc5NC(=O)[C@]4(C(=O)OC)C1)[C@@H]32 ZINC000150596040 562846673 /nfs/dbraw/zinc/84/66/73/562846673.db2.gz WWPFJILTZSGXBH-UKBNPBOMSA-N 2 1 700.836 5.238 1 30 KKEFMP C=C[C@]12C=CC[NH+]3[C@@H](c4cc5c(cc4O)NC4=C(C(=O)OC)C[C@]6(CC)C=CC[N@H+]7CC[C@]54[C@@H]76)C[C@@]4(c5ccccc5NC(=O)[C@]4(C(=O)OC)C1)[C@@H]32 ZINC000150596040 562846674 /nfs/dbraw/zinc/84/66/74/562846674.db2.gz WWPFJILTZSGXBH-UKBNPBOMSA-N 2 1 700.836 5.238 1 30 KKEFMP C=C[C@]12C=CC[NH+]3[C@@H](c4cc5c(cc4O)NC4=C(C(=O)OC)C[C@]6(CC)C=CC[N@@H+]7CC[C@]54[C@@H]76)C[C@@]4(c5ccccc5NC(=O)[C@]4(C(=O)OC)C1)[C@@H]32 ZINC000150596040 562846675 /nfs/dbraw/zinc/84/66/75/562846675.db2.gz WWPFJILTZSGXBH-UKBNPBOMSA-N 2 1 700.836 5.238 1 30 KKEFMP N#Cc1ccc(-c2ccc(OC[C@H](O)C[N@H+]3CCCN(C(=O)[C@@H](c4ccc5c(c4)OCO5)N4CCN(C/C=C/c5ccccc5)CC4)CC3)cc2)cc1 ZINC000169294088 562852217 /nfs/dbraw/zinc/85/22/17/562852217.db2.gz JVHITIMLGAKDTF-LTTJZRQYSA-N 2 1 713.879 5.300 1 30 KKEFMP C[n+]1cccc(NC(=O)C2=CCC(=NC(=O)c3ccc(C(=O)Nc4ccc(N=C5C=C[N@@H+](C)c6ccc(N)cc65)cc4)cc3)C=C2)c1 ZINC000377848913 562896458 /nfs/dbraw/zinc/89/64/58/562896458.db2.gz CCJSPGKPRWGFBP-UHFFFAOYSA-O 2 1 622.709 5.659 1 30 KKEFMP C[n+]1cccc(NC(=O)C2=CCC(=NC(=O)c3ccc(C(=O)Nc4ccc(N=C5C=C[N@H+](C)c6ccc(N)cc65)cc4)cc3)C=C2)c1 ZINC000377848913 562896459 /nfs/dbraw/zinc/89/64/59/562896459.db2.gz CCJSPGKPRWGFBP-UHFFFAOYSA-O 2 1 622.709 5.659 1 30 KKEFMP C[NH2+]C[C@H](CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)c(Cc2cc(C)cc(C)c2)c1)CCc1ccccc1 ZINC000085630582 565163015 /nfs/dbraw/zinc/16/30/15/565163015.db2.gz ILCKLEZFONGYHW-CVWSBYINSA-N 2 1 675.914 8.137 1 30 biogenic,in-vitro KKEFMP CC[NH+](CC)CCOc1cc2c(cc1Br)-c1cc(Br)c(OCC[NH+](CC)CC)cc1C2=NO ZINC000001883932 561679931 /nfs/dbraw/zinc/67/99/31/561679931.db2.gz PDDRANPFKCAWLJ-UHFFFAOYSA-N 2 1 583.365 5.860 1 30 KKEFMP C=CCN(C(=O)OCc1ccc([N+](=O)[O-])cc1)C1CC[NH+](C[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2ccccc2)CC1 ZINC000026663869 561810680 /nfs/dbraw/zinc/81/06/80/561810680.db2.gz HTRMKVILHUDNAN-BZKUTMRRSA-N 2 1 568.718 6.100 1 30 KKEFMP CC[NH+](CC)CCCCCCC[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027083864 561835888 /nfs/dbraw/zinc/83/58/88/561835888.db2.gz SUDWSBHKEIIOCM-AOEWLBCDSA-N 2 1 560.997 8.300 1 30 KKEFMP CCCC[NH+](CCCC)CC/[NH+]=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027093036 561837556 /nfs/dbraw/zinc/83/75/56/561837556.db2.gz ZXCWSEMIMWWUJQ-ANUODEFXSA-N 2 1 562.076 7.332 1 30 KKEFMP C[NH+](CC(=O)Nc1nc2cc3nc(NC(=O)C[N@H+](C)C4CCCCC4)sc3cc2s1)C1CCCCC1 ZINC000027183888 561842107 /nfs/dbraw/zinc/84/21/07/561842107.db2.gz AHPHYTWVDMTUKF-UHFFFAOYSA-N 2 1 528.748 6.611 1 30 KKEFMP CC[N@H+](CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12)CCOC(=O)CCCCCC1=C(C)C(=O)c2ccccc2C1=O ZINC000027425303 561858243 /nfs/dbraw/zinc/85/82/43/561858243.db2.gz IGJNWMKEARZYGQ-DEOSSOPVSA-N 2 1 604.191 7.680 1 30 KKEFMP CC[N@@H+](CCC[C@H](C)Nc1cc[nH+]c2cc(Cl)ccc12)CCOC(=O)CCCCCC1=C(C)C(=O)c2ccccc2C1=O ZINC000027425303 561858245 /nfs/dbraw/zinc/85/82/45/561858245.db2.gz IGJNWMKEARZYGQ-DEOSSOPVSA-N 2 1 604.191 7.680 1 30 KKEFMP CCOC(=O)[C@H]1CCC[N@@H+](C2CC[NH+](CC[C@@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000027553160 561868616 /nfs/dbraw/zinc/86/86/16/561868616.db2.gz DIISULLEIDDLEJ-VPJSIXLPSA-N 2 1 740.613 8.463 1 30 KKEFMP CCOC(=O)[C@H]1CCC[N@H+](C2CC[NH+](CC[C@@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000027553160 561868618 /nfs/dbraw/zinc/86/86/18/561868618.db2.gz DIISULLEIDDLEJ-VPJSIXLPSA-N 2 1 740.613 8.463 1 30 KKEFMP C[NH2+]C[C@H](C)CC1(CCCC(=O)C=C(O)C=Cc2cc(OC)c(O)cc2Cc2ccc(N)[nH+]c2)CCCC1 ZINC000085630650 560068245 /nfs/dbraw/zinc/06/82/45/560068245.db2.gz LWJMOMRQOVCODW-DGSRBQDKSA-N 2 1 521.702 5.487 1 30 biogenic,in-vitro KKEFMP C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085630575 560068249 /nfs/dbraw/zinc/06/82/49/560068249.db2.gz LTBAHHMILMNLBZ-UWHSVAFCSA-N 2 1 585.789 6.524 1 30 biogenic,in-vitro KKEFMP COc1cc(/C=C2\CC/C(=C\c3ccc(OCCCn4cc[nH+]c4C)c(OC)c3)C2=O)ccc1OCCCn1cc[nH+]c1C ZINC000095593102 562776131 /nfs/dbraw/zinc/77/61/31/562776131.db2.gz NOKSNBYUVDIRGR-VFIVCBTMSA-N 2 1 596.728 6.482 1 30 KKEFMP CC[NH+](CCCCCNC1=CC(=O)C(NCCCCC[N@H+](CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC ZINC000101087379 562809084 /nfs/dbraw/zinc/80/90/84/562809084.db2.gz QBDPPJAQPGYPIJ-UHFFFAOYSA-N 2 1 604.836 5.487 1 30 KKEFMP C=C[C@]12C=C[C@@H](c3cc4c(cc3O)NC3=C(C(=O)OC)C[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)[N@H+]3CC[C@@]4(c5ccccc5NC(=O)[C@]4(C(=O)OC)C1)[C@@H]32 ZINC000150596034 562846653 /nfs/dbraw/zinc/84/66/53/562846653.db2.gz AXXGCYQJMBDANR-WWVBXWHSSA-N 2 1 700.836 5.238 1 30 KKEFMP C=C[C@]12C=C[C@@H](c3cc4c(cc3O)NC3=C(C(=O)OC)C[C@]5(CC)C=CC[N@H+]6CC[C@]43[C@@H]65)[NH+]3CC[C@@]4(c5ccccc5NC(=O)[C@]4(C(=O)OC)C1)[C@@H]32 ZINC000150596034 562846654 /nfs/dbraw/zinc/84/66/54/562846654.db2.gz AXXGCYQJMBDANR-WWVBXWHSSA-N 2 1 700.836 5.238 1 30 KKEFMP C=C[C@]12C=C[C@@H](c3cc4c(cc3O)NC3=C(C(=O)OC)C[C@]5(CC)C=CC[N@@H+]6CC[C@]43[C@@H]65)[NH+]3CC[C@@]4(c5ccccc5NC(=O)[C@]4(C(=O)OC)C1)[C@@H]32 ZINC000150596034 562846655 /nfs/dbraw/zinc/84/66/55/562846655.db2.gz AXXGCYQJMBDANR-WWVBXWHSSA-N 2 1 700.836 5.238 1 30 KKEFMP CCOC(=O)[C@H]1CCC[N@@H+](CC2CC[NH+](CC[C@@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000169327440 562858077 /nfs/dbraw/zinc/85/80/77/562858077.db2.gz DLNVCYVSPSXJST-NPJZXICKSA-N 2 1 754.640 8.711 1 30 KKEFMP C#CC[N@H+](C)Cc1cc2cc(OCCCC3CC[NH+](Cc4ccc(OC)c5ncccc45)CC3)ccc2n1C ZINC000299862673 562893637 /nfs/dbraw/zinc/89/36/37/562893637.db2.gz KAMCYDVYIMMVEU-UHFFFAOYSA-N 2 1 524.709 5.871 1 30 KKEFMP C#CC[N@H+](C)Cc1cc2cc(OCCCC3CC[NH+](Cc4ccc(OC(=O)N(C)C)c5ncccc45)CC3)ccc2n1C ZINC000299867112 562894820 /nfs/dbraw/zinc/89/48/20/562894820.db2.gz PXAIJXLXGTZZNP-UHFFFAOYSA-N 2 1 581.761 5.923 1 30 KKEFMP CCn1c2ccc3cc2c2cc(ccc21)C(=O)c1ccc(cc1)C[n+]1ccn(c1)Cc1cc([N+](=O)[O-])cc(c1O)Cn1cc[n+](c1)Cc1ccc(cc1)C3=O ZINC000377819911 562896111 /nfs/dbraw/zinc/89/61/11/562896111.db2.gz CTWIBDMGHBXHBT-UHFFFAOYSA-N 2 1 728.809 5.341 1 30 KKEFMP CNC(=[NH2+])Nc1cc(C2(C=CCC(=O)CCc3ccc(O)c(OC)c3)CCCC2)cc2c1OC#CC[C@H]1C[C@](C[NH2+]C)(C[C@H]1C[C@H](O)OC)O2 ZINC000085596944 565156670 /nfs/dbraw/zinc/15/66/70/565156670.db2.gz NPPPVEUQCKZTLF-DRNQCTEESA-N 2 1 688.866 5.388 1 30 biogenic,in-vitro KKEFMP CC[NH+](CC)CC(C)(C)C/[NH+]=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027090494 561837159 /nfs/dbraw/zinc/83/71/59/561837159.db2.gz VYZQLZKVCPPAOL-AVWJOMLHSA-N 2 1 548.049 6.798 1 30 KKEFMP O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/CCC[NH+]1CCCCC1)C[C@H](c1ccc(Cl)c(Cl)c1)C2 ZINC000027091598 561837329 /nfs/dbraw/zinc/83/73/29/561837329.db2.gz QJPGIDVTIDRRCB-LNQVIWEKSA-N 2 1 532.899 6.594 1 30 KKEFMP CC[NH+](CC)CCCC[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027096717 561838095 /nfs/dbraw/zinc/83/80/95/561838095.db2.gz KOMMHJQWWJLEMM-UBUDYSEMSA-N 2 1 518.916 7.129 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(C[N@H+]2CCC[C@@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027554704 561869087 /nfs/dbraw/zinc/86/90/87/561869087.db2.gz PNFHNRJQQVSHOG-UAYKIUSHSA-N 2 1 698.576 7.893 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(C[N@H+]2CCCC[C@@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027550488 561867914 /nfs/dbraw/zinc/86/79/14/561867914.db2.gz VHRZZRMHNFWXJO-OILVNLEUSA-N 2 1 712.603 8.283 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(C[N@H+]2CCC[C@@H](C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027552796 561868540 /nfs/dbraw/zinc/86/85/40/561868540.db2.gz UFUOAMPDHLOAIL-AGBILMCSSA-N 2 1 725.602 7.633 1 30 KKEFMP CS(=O)(=O)O[C@H](c1ccc(C[NH2+]CCCN2CC[NH+](CCCNc3cc[nH+]c4cc(Cl)ccc34)CC2)cc1)c1cccc(Cl)c1 ZINC000028822341 561966854 /nfs/dbraw/zinc/96/68/54/561966854.db2.gz TTXXRKZONXXSJF-UUWRZZSWSA-N 3 1 670.707 6.207 1 30 KKEFMP C[C@@H]1C[N@@H+](CC[C@H](C[NH2+]Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@@H]1c1ccccc1 ZINC000034804269 562043060 /nfs/dbraw/zinc/04/30/60/562043060.db2.gz ZMMQSBUIFMJUKH-HWOONTJSSA-N 2 1 566.605 8.252 1 30 KKEFMP CC(C)[NH+]1CCC([C@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351789 562059108 /nfs/dbraw/zinc/05/91/08/562059108.db2.gz QPKIOUVNRZQJNY-YTTGMZPUSA-N 2 1 561.557 7.190 1 30 KKEFMP CC(C)[NH+]1CCC([C@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351789 562059111 /nfs/dbraw/zinc/05/91/11/562059111.db2.gz QPKIOUVNRZQJNY-YTTGMZPUSA-N 2 1 561.557 7.190 1 30 KKEFMP CC[NH+](CC)CCCCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(C[N@@H+](C)Cc3ccccc3)cc1)C2 ZINC000045355547 562661827 /nfs/dbraw/zinc/66/18/27/562661827.db2.gz JVWBHMCLFOYJGN-IWBSIUBASA-N 2 1 538.776 7.812 1 30 KKEFMP CC[NH+](CC)CCCCCOc1ccc2c(c1)CC/C(=C\c1ccc(C[N@@H+](C)Cc3ccccc3)cc1)C2=O ZINC000045365514 562662054 /nfs/dbraw/zinc/66/20/54/562662054.db2.gz AQOBTKMEQOANSS-FEZSWGLMSA-N 2 1 524.749 7.422 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC([N@@H+]2CCC[C@H](C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049748225 562674708 /nfs/dbraw/zinc/67/47/08/562674708.db2.gz ASXZZPJDUJGTRI-HULRFVPGSA-N 2 1 711.575 7.386 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC([N@H+]2CCC[C@H](C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049748225 562674709 /nfs/dbraw/zinc/67/47/09/562674709.db2.gz ASXZZPJDUJGTRI-HULRFVPGSA-N 2 1 711.575 7.386 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(C[N@H+]2CCC[C@H](C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049765575 562676989 /nfs/dbraw/zinc/67/69/89/562676989.db2.gz UFUOAMPDHLOAIL-AQUGLQFRSA-N 2 1 725.602 7.633 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(C[N@H+]2CCC[C@H](C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049765576 562677011 /nfs/dbraw/zinc/67/70/11/562677011.db2.gz UFUOAMPDHLOAIL-YFNYLPRZSA-N 2 1 725.602 7.633 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(C[N@H+]2CCC[C@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049902560 562693386 /nfs/dbraw/zinc/69/33/86/562693386.db2.gz PNFHNRJQQVSHOG-ZELQJMHMSA-N 2 1 698.576 7.893 1 30 KKEFMP CC[C@H](C)NC(=[NH2+])c1ccc2[nH]c(-c3ccc(Oc4ccc(-c5nc6ccc(C(=[NH2+])N[C@@H](C)CC)cc6[nH]5)cc4)cc3)nc2c1 ZINC000139832875 562832785 /nfs/dbraw/zinc/83/27/85/562832785.db2.gz OIYDUEJDAGOPOS-VXKWHMMOSA-N 2 1 598.755 7.573 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC([N@@H+]2CC[C@@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000169327845 562858185 /nfs/dbraw/zinc/85/81/85/562858185.db2.gz KEIDAWJRPFNTCH-PFIWKXKCSA-N 2 1 755.628 8.397 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC([N@H+]2CC[C@@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000169327845 562858186 /nfs/dbraw/zinc/85/81/86/562858186.db2.gz KEIDAWJRPFNTCH-PFIWKXKCSA-N 2 1 755.628 8.397 1 30 KKEFMP COC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@H]4[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](OC(=O)[C@@H]([NH3+])CCC[NH3+])CC[C@@]34C)[C@@H]2C1 ZINC000169350663 562862880 /nfs/dbraw/zinc/86/28/80/562862880.db2.gz QFSOXYNEEKGOEZ-YCUVPHTGSA-N 2 1 598.869 6.118 1 30 KKEFMP C=C[C@@H]1C[NH+]2CC[C@H]1C[C@H]2[C@@H](OCC(=O)OCCC[N@@H+](C)CCCOC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccnc2ccc(OC)cc21 ZINC000299826594 562883948 /nfs/dbraw/zinc/88/39/48/562883948.db2.gz NUDXKXVBWYDILJ-FKAGPILVSA-N 2 1 731.887 5.735 1 30 KKEFMP C=C[C@@H]1C[N@H+]2CC[C@H]1C[C@H]2[C@@H](OCC(=O)OCCC[NH+](C)CCCOC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)c1ccnc2ccc(OC)cc21 ZINC000299826594 562883949 /nfs/dbraw/zinc/88/39/49/562883949.db2.gz NUDXKXVBWYDILJ-FKAGPILVSA-N 2 1 731.887 5.735 1 30 KKEFMP COc1cc(C=CC(=O)C=C(O)C=Cc2ccc(OCCCCC[n+]3ccccc3)c(OC)c2)ccc1OCCCCC[n+]1ccccc1 ZINC000299828541 562884510 /nfs/dbraw/zinc/88/45/10/562884510.db2.gz RPZOHFLNSQKKCW-MXWIWYRXSA-N 2 1 664.843 7.032 1 30 KKEFMP C[N@@H+](Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCC[NH+]4CCC(=C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)cc3C2=O)cc1 ZINC000473249913 562905137 /nfs/dbraw/zinc/90/51/37/562905137.db2.gz YZNLRUIIKCLAJC-OJZPPULMSA-N 2 1 722.920 10.566 1 30 KKEFMP C[N@@H+](Cc1ccccc1)Cc1ccc(C=C2Cc3ccc(OCCCCC[NH+]4CCC(n5c(=O)[nH]c6ccccc65)CC4)cc3C2=O)cc1 ZINC000473249679 562905151 /nfs/dbraw/zinc/90/51/51/562905151.db2.gz YAXDIFQKOLGQGI-MDAYZVFASA-N 2 1 654.855 8.083 1 30 KKEFMP C[NH2+]C[C@H](CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1cnc(N)cc1CCc1ccccc1)C1CC[NH2+]CC1 ZINC000085630532 565163173 /nfs/dbraw/zinc/16/31/73/565163173.db2.gz ZCESODYEYPICIY-KEUGXXJBSA-N 2 1 640.869 6.081 1 30 biogenic,in-vitro KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](Cc3ccoc3)CC2)c1 ZINC000003987159 561692877 /nfs/dbraw/zinc/69/28/77/561692877.db2.gz XOTSHFHJEWOEMY-UUWRZZSWSA-N 2 1 599.562 7.575 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](CCCCCO)CC2)c1 ZINC000014191784 561737573 /nfs/dbraw/zinc/73/75/73/561737573.db2.gz PAKQKODTRSUOFG-UUWRZZSWSA-N 2 1 605.610 6.945 1 30 KKEFMP CC(=NNC(N)=[NH2+])c1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000026939254 561827937 /nfs/dbraw/zinc/82/79/37/561827937.db2.gz CAKHSCOAOFPVHD-VHFSBPNMSA-N 2 1 502.582 5.773 1 30 KKEFMP CCCC[NH2+][C@H](CC)C/[NH+]=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086806 561836483 /nfs/dbraw/zinc/83/64/83/561836483.db2.gz VDTAXQXKCJJTLG-NRNGFNKTSA-N 2 1 534.022 6.598 1 30 KKEFMP CCCC[NH2+][C@H](CC)C/[NH+]=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027098766 561838409 /nfs/dbraw/zinc/83/84/09/561838409.db2.gz GRISEQYIRIRORG-HBOOJQJESA-N 2 1 534.022 6.598 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC([N@@H+]2CCCC[C@@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027546596 561866899 /nfs/dbraw/zinc/86/68/99/561866899.db2.gz SDIARYHLHLQDHS-IJBIQLPJSA-N 2 1 698.576 8.035 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC([N@H+]2CCCC[C@@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027546596 561866900 /nfs/dbraw/zinc/86/69/00/561866900.db2.gz SDIARYHLHLQDHS-IJBIQLPJSA-N 2 1 698.576 8.035 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@@H+]2CCCC[C@@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027546593 561866916 /nfs/dbraw/zinc/86/69/16/561866916.db2.gz SDIARYHLHLQDHS-UAYKIUSHSA-N 2 1 698.576 8.035 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@H+]2CCCC[C@@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027546593 561866917 /nfs/dbraw/zinc/86/69/17/561866917.db2.gz SDIARYHLHLQDHS-UAYKIUSHSA-N 2 1 698.576 8.035 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(C[N@H+]2CCC[C@@H](CO)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027551929 561868141 /nfs/dbraw/zinc/86/81/41/561868141.db2.gz IEBPGZDVZLOWFP-DCKSCVIDSA-N 2 1 712.603 8.140 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@@H+]2CCC[C@@H](C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027552789 561868476 /nfs/dbraw/zinc/86/84/76/561868476.db2.gz ASXZZPJDUJGTRI-UVFWRSLZSA-N 2 1 711.575 7.386 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@H+]2CCC[C@@H](C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027552789 561868478 /nfs/dbraw/zinc/86/84/78/561868478.db2.gz ASXZZPJDUJGTRI-UVFWRSLZSA-N 2 1 711.575 7.386 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC([N@@H+]2CC[C@@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027553662 561868797 /nfs/dbraw/zinc/86/87/97/561868797.db2.gz HLLXSXCPLYJSSX-VGMGDSLCSA-N 2 1 670.522 7.255 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC([N@H+]2CC[C@@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027553662 561868798 /nfs/dbraw/zinc/86/87/98/561868798.db2.gz HLLXSXCPLYJSSX-VGMGDSLCSA-N 2 1 670.522 7.255 1 30 KKEFMP CC[NH+](CC)CCC[C@@H](C)NC(=[NH2+])NC(=O)c1cccc(Cl)c1CCc1cc(Br)ccc1OC ZINC000036284539 562053201 /nfs/dbraw/zinc/05/32/01/562053201.db2.gz AQAXYNVATGCPNT-GOSISDBHSA-N 2 1 551.957 5.451 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](Cc2nc4cc(Cl)c(Cl)cc4[nH]2)[C@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351738 562059184 /nfs/dbraw/zinc/05/91/84/562059184.db2.gz WLEPXFAEZWYFFN-XIFFEERXSA-N 2 1 570.568 7.630 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](Cc2nc4cc(Cl)c(Cl)cc4[nH]2)[C@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351738 562059186 /nfs/dbraw/zinc/05/91/86/562059186.db2.gz WLEPXFAEZWYFFN-XIFFEERXSA-N 2 1 570.568 7.630 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](Cc2nc4cc(F)c(Cl)cc4[nH]2)[C@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351837 562059441 /nfs/dbraw/zinc/05/94/41/562059441.db2.gz AKISUPSPJIOWRG-XIFFEERXSA-N 2 1 554.113 7.115 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](Cc2nc4cc(F)c(Cl)cc4[nH]2)[C@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351837 562059442 /nfs/dbraw/zinc/05/94/42/562059442.db2.gz AKISUPSPJIOWRG-XIFFEERXSA-N 2 1 554.113 7.115 1 30 KKEFMP CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)c(Cl)c5)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049695506 562670674 /nfs/dbraw/zinc/67/06/74/562670674.db2.gz KJJHOXYCRFSKEX-UHFFFAOYSA-N 2 1 727.158 6.240 1 30 KKEFMP C=C1[C@@H]2Nc3c(cccc3C[C@@H]3C4=Nc5ccccc5[C@@]45CC[N@@H+]4C[C@@H](CC)[C@@H]3C[C@H]45)[C@@]23CC[NH+]2C[C@@H](CC)[C@@H]1C[C@H]23 ZINC000049807456 562686363 /nfs/dbraw/zinc/68/63/63/562686363.db2.gz ZOKATMGICWFWCT-SYZQWITBSA-N 2 1 558.814 6.726 1 30 KKEFMP C=C1[C@@H]2Nc3c(cccc3C[C@@H]3C4=Nc5ccccc5[C@@]45CC[NH+]4C[C@@H](CC)[C@@H]3C[C@H]45)[C@@]23CC[N@@H+]2C[C@@H](CC)[C@@H]1C[C@H]23 ZINC000049807456 562686364 /nfs/dbraw/zinc/68/63/64/562686364.db2.gz ZOKATMGICWFWCT-SYZQWITBSA-N 2 1 558.814 6.726 1 30 KKEFMP C=C1[C@@H]2Nc3c(cccc3C[C@@H]3C4=Nc5ccccc5[C@@]45CC[NH+]4C[C@@H](CC)[C@@H]3C[C@H]45)[C@@]23CC[N@H+]2C[C@@H](CC)[C@@H]1C[C@H]23 ZINC000049807456 562686365 /nfs/dbraw/zinc/68/63/65/562686365.db2.gz ZOKATMGICWFWCT-SYZQWITBSA-N 2 1 558.814 6.726 1 30 KKEFMP CCOC(=O)[C@@H]1CCC[N@@H+](C2CC[NH+](CC[C@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000049902349 562693311 /nfs/dbraw/zinc/69/33/11/562693311.db2.gz DIISULLEIDDLEJ-AIAROPHDSA-N 2 1 740.613 8.463 1 30 KKEFMP CCOC(=O)[C@@H]1CCC[N@H+](C2CC[NH+](CC[C@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000049902349 562693312 /nfs/dbraw/zinc/69/33/12/562693312.db2.gz DIISULLEIDDLEJ-AIAROPHDSA-N 2 1 740.613 8.463 1 30 KKEFMP CC1=CCC[NH+](CCCC#Cc2cc(C#CCCC[NH+]3CCC=C(C)C3)cc(C#CCCC[N@@H+]3CCC=C(C)C3)c2)C1 ZINC000066100791 562711296 /nfs/dbraw/zinc/71/12/96/562711296.db2.gz DWFYNNQWDXKIDX-UHFFFAOYSA-N 3 1 561.858 7.038 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@@H+]2CC[C@@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095558058 562762334 /nfs/dbraw/zinc/76/23/34/562762334.db2.gz KEIDAWJRPFNTCH-AGPALHORSA-N 2 1 755.628 8.397 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@H+]2CC[C@@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095558058 562762335 /nfs/dbraw/zinc/76/23/35/562762335.db2.gz KEIDAWJRPFNTCH-AGPALHORSA-N 2 1 755.628 8.397 1 30 KKEFMP C#CC[N@H+](C)[C@H](C)Cc1ccc(OCCCCCCNc2c3ccc(Cl)cc3[nH+]c3c2CCCC3)cc1 ZINC000095587176 562774217 /nfs/dbraw/zinc/77/42/17/562774217.db2.gz GHBNZZGMFQJJER-XMMPIXPASA-N 2 1 518.145 7.314 1 30 KKEFMP [NH3+]CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)cc5)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000095593888 562776364 /nfs/dbraw/zinc/77/63/64/562776364.db2.gz MHRQKUPRIQUCFQ-UHFFFAOYSA-N 3 1 671.673 5.112 1 30 KKEFMP CC[NH+](CCCCCCNC1=CC(=O)C(NCCCCCC[N@H+](CC)Cc2ccccc2C)=CC1=O)Cc1ccccc1C ZINC000101110559 562809299 /nfs/dbraw/zinc/80/92/99/562809299.db2.gz FJCJZHJMWARDKI-UHFFFAOYSA-N 2 1 600.892 6.867 1 30 KKEFMP CC[C@H](C)NC(=[NH2+])c1ccc2[nH]c(-c3ccc(CCc4ccc(-c5nc6ccc(C(=[NH2+])N[C@@H](C)CC)cc6[nH]5)cc4)cc3)nc2c1 ZINC000142670352 562834275 /nfs/dbraw/zinc/83/42/75/562834275.db2.gz VUGDEHFWTAZJIC-ZEQRLZLVSA-N 2 1 610.810 7.566 1 30 KKEFMP C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)[C@H](C)CC[NH+]3CCCCC3)cc([C@H](C)[C@H](C)CCCCC)cc1OC2(C)C ZINC000299847014 562889805 /nfs/dbraw/zinc/88/98/05/562889805.db2.gz PNZIPFKTILSTEY-JCYYIGJDSA-N 2 1 562.839 7.688 1 30 KKEFMP C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)[C@H](C)CC[NH+]3CCCCC3)cc([C@H](C)[C@H](C)CCCCC)cc1OC2(C)C ZINC000299847014 562889806 /nfs/dbraw/zinc/88/98/06/562889806.db2.gz PNZIPFKTILSTEY-JCYYIGJDSA-N 2 1 562.839 7.688 1 30 KKEFMP C[NH2+]CCCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC(=O)c3cc[nH]c3)c3ccc(C(N)[NH3+])cc3)c2)c1 ZINC000085629829 565162079 /nfs/dbraw/zinc/16/20/79/565162079.db2.gz VGPRNGMISXGXAZ-HRKKBXAXSA-N 2 1 665.855 6.382 1 30 biogenic,in-vitro KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCCCC3)CC2)c1 ZINC000003987164 561692868 /nfs/dbraw/zinc/69/28/68/561692868.db2.gz XNQJWPUOMWMKRZ-PGUFJCEWSA-N 2 1 601.622 8.115 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCCCC3)CC2)c1 ZINC000003987164 561692869 /nfs/dbraw/zinc/69/28/69/561692869.db2.gz XNQJWPUOMWMKRZ-PGUFJCEWSA-N 2 1 601.622 8.115 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH2+]CC2)c1 ZINC000013977822 561735898 /nfs/dbraw/zinc/73/58/98/561735898.db2.gz HXOUWMDPXDNCQD-GDLZYMKVSA-N 2 1 519.476 6.070 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCCC3)CC2)c1 ZINC000014191774 561737550 /nfs/dbraw/zinc/73/75/50/561737550.db2.gz UERFBWQPEHZSPN-UMSFTDKQSA-N 2 1 587.595 7.725 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCCC3)CC2)c1 ZINC000014191774 561737551 /nfs/dbraw/zinc/73/75/51/561737551.db2.gz UERFBWQPEHZSPN-UMSFTDKQSA-N 2 1 587.595 7.725 1 30 KKEFMP C=CCNc1nc(N2CCC([NH2+]CC(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)nc(NCC=C)[nH+]1 ZINC000026567974 561797560 /nfs/dbraw/zinc/79/75/60/561797560.db2.gz BIFHVBJKBSMTIJ-UHFFFAOYSA-N 2 1 545.735 5.660 1 30 KKEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]CC(c3ccccc3)(c3ccccc3)c3ccccc3)CC2)n1 ZINC000026567974 561797561 /nfs/dbraw/zinc/79/75/61/561797561.db2.gz BIFHVBJKBSMTIJ-UHFFFAOYSA-N 2 1 545.735 5.660 1 30 KKEFMP CCCCNC(Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5)=[NH+]CCCC ZINC000027632516 561873972 /nfs/dbraw/zinc/87/39/72/561873972.db2.gz MWZUYJCNRGOMSC-XCQSDYEBSA-N 2 1 583.777 5.530 1 30 KKEFMP CO/N=C(\C[N@H+](C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029240907 562010054 /nfs/dbraw/zinc/01/00/54/562010054.db2.gz POAWUKKCNDHCML-ZZICDDFFSA-N 2 1 690.556 8.623 1 30 KKEFMP CO/N=C(\C[N@@H+](C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029240907 562010056 /nfs/dbraw/zinc/01/00/56/562010056.db2.gz POAWUKKCNDHCML-ZZICDDFFSA-N 2 1 690.556 8.623 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](Cc2nc4cc(F)c(Cl)cc4[nH]2)[C@@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351836 562059353 /nfs/dbraw/zinc/05/93/53/562059353.db2.gz AKISUPSPJIOWRG-MGBGTMOVSA-N 2 1 554.113 7.115 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](Cc2nc4cc(F)c(Cl)cc4[nH]2)[C@@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351836 562059356 /nfs/dbraw/zinc/05/93/56/562059356.db2.gz AKISUPSPJIOWRG-MGBGTMOVSA-N 2 1 554.113 7.115 1 30 KKEFMP C=C[C@@H]1C[N@@H+]2CC[C@@]3(CNc4c3ccc(O)c4[C@H]3CCC[NH+]3C)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000058541817 562698972 /nfs/dbraw/zinc/69/89/72/562698972.db2.gz LLNJYWAPDLBDRC-DKNITUKRSA-N 2 1 551.779 5.819 1 30 KKEFMP C=C[C@@H]1C[NH+]2CC[C@@]3(CNc4c3ccc(O)c4[C@H]3CCC[N@@H+]3C)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000058541817 562698973 /nfs/dbraw/zinc/69/89/73/562698973.db2.gz LLNJYWAPDLBDRC-DKNITUKRSA-N 2 1 551.779 5.819 1 30 KKEFMP C=C[C@@H]1C[NH+]2CC[C@@]3(CNc4c3ccc(O)c4[C@H]3CCC[N@H+]3C)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000058541817 562698974 /nfs/dbraw/zinc/69/89/74/562698974.db2.gz LLNJYWAPDLBDRC-DKNITUKRSA-N 2 1 551.779 5.819 1 30 KKEFMP C=C[C@@H]1C[NH+]2CC[C@@]3(CNc4c3ccc(O)c4[C@H]3CCC[N@H+]3C)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000058541817 562698975 /nfs/dbraw/zinc/69/89/75/562698975.db2.gz LLNJYWAPDLBDRC-DKNITUKRSA-N 3 1 551.779 5.819 1 30 KKEFMP C=C[C@@H]1C[NH+]2CC[C@@]3(CNc4c3ccc(O)c4[C@H]3CCC[N@@H+]3C)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000058541817 562698976 /nfs/dbraw/zinc/69/89/76/562698976.db2.gz LLNJYWAPDLBDRC-DKNITUKRSA-N 3 1 551.779 5.819 1 30 KKEFMP C=C[C@@H]1C[N@H+]2CC[C@@]3(CNc4c3ccc(O)c4[C@H]3CCC[NH+]3C)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000058541817 562698977 /nfs/dbraw/zinc/69/89/77/562698977.db2.gz LLNJYWAPDLBDRC-DKNITUKRSA-N 3 1 551.779 5.819 1 30 KKEFMP C=C[C@@H]1C[N@@H+]2CC[C@@]3(CNc4c3ccc(O)c4[C@H]3CCC[NH+]3C)[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000058541817 562698978 /nfs/dbraw/zinc/69/89/78/562698978.db2.gz LLNJYWAPDLBDRC-DKNITUKRSA-N 3 1 551.779 5.819 1 30 KKEFMP CCOC(=O)[C@H]1CCC[N@@H+](CC2CC[NH+](CC[C@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000095558044 562762321 /nfs/dbraw/zinc/76/23/21/562762321.db2.gz DLNVCYVSPSXJST-MQCBUDDBSA-N 2 1 754.640 8.711 1 30 KKEFMP COc1cc(/C=C2\CC/C(=C\c3ccc(OCCCCn4cc[nH+]c4C)c(OC)c3)C2=O)ccc1OCCCCn1cc[nH+]c1C ZINC000095596775 562777064 /nfs/dbraw/zinc/77/70/64/562777064.db2.gz WCLBSNKMISCCEK-QBRCKEFASA-N 2 1 624.782 7.262 1 30 KKEFMP CC[NH+](CCCCCCNC1=CC(=O)C(NCCCCCC[N@H+](CC)Cc2ccncc2)=CC1=O)Cc1ccncc1 ZINC000100068895 562806571 /nfs/dbraw/zinc/80/65/71/562806571.db2.gz PBZSJALBPJPRTC-UHFFFAOYSA-N 2 1 574.814 5.040 1 30 KKEFMP C[C@H]1/C(=[NH+]\CCC[NH+](C)C)c2c(=O)c3cc(Cl)ccc3n(O)c2C[C@H]1c1ccc(Cl)cc1Cl ZINC000100884426 562808415 /nfs/dbraw/zinc/80/84/15/562808415.db2.gz HWFIHJYSLNQOAT-ZFPUCERHSA-N 2 1 506.861 5.916 1 30 KKEFMP C[N@@H+](Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCC[NH+]4CCN(c5ccccc5)CC4)cc3C2=O)cc1 ZINC000473248085 562905042 /nfs/dbraw/zinc/90/50/42/562905042.db2.gz LJRJTSOGRMZITN-KJFHWCLQSA-N 2 1 599.819 7.512 1 30 KKEFMP C[NH2+]CCCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3c4ccc(C(N)[NH3+])cc4CC[C@H]3C(=O)c3cc[nH]c3)c2)c1 ZINC000085629768 565162122 /nfs/dbraw/zinc/16/21/22/565162122.db2.gz DIHDJEPTHUNPCE-RMZQGTOWSA-N 2 1 691.893 6.554 1 30 biogenic,in-vitro KKEFMP COc1ccccc1C[NH+]1CCC([C@@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000003987161 561692971 /nfs/dbraw/zinc/69/29/71/561692971.db2.gz KVIOSCVDMHFZSC-DIPNUNPCSA-N 2 1 639.627 7.991 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCCCCC3)CC2)c1 ZINC000003987156 561692975 /nfs/dbraw/zinc/69/29/75/561692975.db2.gz SDCCZLAUOPATRC-PSXMRANNSA-N 2 1 615.649 8.505 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCCCCC3)CC2)c1 ZINC000003987156 561692976 /nfs/dbraw/zinc/69/29/76/561692976.db2.gz SDCCZLAUOPATRC-PSXMRANNSA-N 2 1 615.649 8.505 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+]([C@@H]3CCSC3)CC2)c1 ZINC000014191790 561737614 /nfs/dbraw/zinc/73/76/14/561737614.db2.gz BWOQYUBQTJIHJV-LXANVCGNSA-N 2 1 605.635 7.287 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+]([C@@H]3CCSC3)CC2)c1 ZINC000014191790 561737616 /nfs/dbraw/zinc/73/76/16/561737616.db2.gz BWOQYUBQTJIHJV-LXANVCGNSA-N 2 1 605.635 7.287 1 30 KKEFMP CC(C)C[NH+](CC/[NH+]=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O)CC(C)C ZINC000027083960 561835901 /nfs/dbraw/zinc/83/59/01/561835901.db2.gz KLAPLCPWZFUGGD-ICLDTRDNSA-N 2 1 562.969 7.332 1 30 KKEFMP CC[NH+](CC)CC(C)(C)C/[NH+]=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027090501 561837146 /nfs/dbraw/zinc/83/71/46/561837146.db2.gz VYZQLZKVCPPAOL-NDMRSNMMSA-N 2 1 548.049 6.798 1 30 KKEFMP CC[N@H+](CCO)CCC/[NH+]=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096411 561837950 /nfs/dbraw/zinc/83/79/50/561837950.db2.gz JNVKEZOPFMTHSA-XKXFLAFKSA-N 2 1 536.887 5.422 1 30 KKEFMP CC[N@@H+](CCO)CCC/[NH+]=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027096411 561837951 /nfs/dbraw/zinc/83/79/51/561837951.db2.gz JNVKEZOPFMTHSA-XKXFLAFKSA-N 2 1 536.887 5.422 1 30 KKEFMP COCC1=C(C(=O)OC)[C@@H](c2ccc(F)c(F)c2)N(CCCCC[NH+]2CCC(C#N)(c3ccccc3)CC2)C(C)=[NH+]1 ZINC000027526622 561866379 /nfs/dbraw/zinc/86/63/79/561866379.db2.gz JCTVCYAMDFKFLR-SSEXGKCCSA-N 2 1 564.677 5.541 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC([NH+]2CCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027553001 561868527 /nfs/dbraw/zinc/86/85/27/561868527.db2.gz PMZARHVVWDLWAC-TYAKAQFNSA-N 2 1 654.523 8.284 1 30 KKEFMP C=CC[N@H+](CCCNc1c2ccccc2[nH+]c2ccccc21)CCCNc1c2ccccc2[nH+]c2c1CCCC2 ZINC000028116375 561903750 /nfs/dbraw/zinc/90/37/50/561903750.db2.gz FHSBQSAFCXMGMH-UHFFFAOYSA-N 3 1 529.732 7.607 1 30 KKEFMP COc1ccc(CC[NH2+]C2CC[NH+](CCC[C@@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)CC2)cc1OC ZINC000028397989 561923431 /nfs/dbraw/zinc/92/34/31/561923431.db2.gz ZUGLUUKFYZRMCN-HKBQPEDESA-N 2 1 523.718 5.215 1 30 KKEFMP COc1ccc(CC[NH2+]C2CC[NH+](CCC[C@](C#N)(c3ccc(OC)c(OC)c3)C(C)C)CC2)cc1OC ZINC000028397984 561923452 /nfs/dbraw/zinc/92/34/52/561923452.db2.gz ZUGLUUKFYZRMCN-WJOKGBTCSA-N 2 1 523.718 5.215 1 30 KKEFMP CO/N=C(\C[NH2+]Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029240574 562010038 /nfs/dbraw/zinc/01/00/38/562010038.db2.gz JDZPZWKVNPKOCW-BVZFTRBUSA-N 2 1 676.529 8.281 1 30 KKEFMP COc1cccc(/C=C2/CC[N@@H+]3[C@@H]4[C@@]5(C[C@@H]3CCC2=O)C[NH+]2CC[C@H]5C(c3nccc5c6cccc(O)c6[nH]c53)=C[C@@]4(O)CC/C=C\CCCC2)c1 ZINC000049757258 562675770 /nfs/dbraw/zinc/67/57/70/562675770.db2.gz UWDQWPUNSFOJTG-GMQHPUEGSA-N 2 1 698.908 7.667 1 30 KKEFMP COc1cccc(/C=C2/CC[NH+]3[C@@H]4[C@@]5(C[C@@H]3CCC2=O)C[N@@H+]2CC[C@H]5C(c3nccc5c6cccc(O)c6[nH]c53)=C[C@@]4(O)CC/C=C\CCCC2)c1 ZINC000049757258 562675771 /nfs/dbraw/zinc/67/57/71/562675771.db2.gz UWDQWPUNSFOJTG-GMQHPUEGSA-N 2 1 698.908 7.667 1 30 KKEFMP COc1cccc(/C=C2/CC[NH+]3[C@@H]4[C@@]5(C[C@@H]3CCC2=O)C[N@H+]2CC[C@H]5C(c3nccc5c6cccc(O)c6[nH]c53)=C[C@@]4(O)CC/C=C\CCCC2)c1 ZINC000049757258 562675772 /nfs/dbraw/zinc/67/57/72/562675772.db2.gz UWDQWPUNSFOJTG-GMQHPUEGSA-N 2 1 698.908 7.667 1 30 KKEFMP CCCCCCC[N@@H+]1CC[C@@H](CCCc2ccnc3ccc(OCCCCN/C(N)=[NH+]/O)cc23)[C@@H](CC)C1 ZINC000049917936 562694181 /nfs/dbraw/zinc/69/41/81/562694181.db2.gz ADDUKHLRYXHCHW-IZZNHLLZSA-N 2 1 525.782 6.329 1 30 KKEFMP CCCCCCC[N@H+]1CC[C@@H](CCCc2ccnc3ccc(OCCCCN/C(N)=[NH+]/O)cc23)[C@@H](CC)C1 ZINC000049917936 562694182 /nfs/dbraw/zinc/69/41/82/562694182.db2.gz ADDUKHLRYXHCHW-IZZNHLLZSA-N 2 1 525.782 6.329 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+]([C@H]3CCSC3)CC2)c1 ZINC000058669432 562701488 /nfs/dbraw/zinc/70/14/88/562701488.db2.gz BWOQYUBQTJIHJV-BZKUTMRRSA-N 2 1 605.635 7.287 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+]([C@H]3CCSC3)CC2)c1 ZINC000058669432 562701489 /nfs/dbraw/zinc/70/14/89/562701489.db2.gz BWOQYUBQTJIHJV-BZKUTMRRSA-N 2 1 605.635 7.287 1 30 KKEFMP COc1ccc2c(c1OCCCCCOc1c(OC)ccc3c1[C@@]14CC[N@@H+](C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CC[NH+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000082178719 562741780 /nfs/dbraw/zinc/74/17/80/562741780.db2.gz FRLZLQBIKJNINF-IRKKXWSFSA-N 2 1 726.911 5.567 1 30 KKEFMP N#Cc1ccc(-c2ccc3c(c2)CC[N@@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCCC3)CC2)cc1 ZINC000084597556 562743966 /nfs/dbraw/zinc/74/39/66/562743966.db2.gz DFKKUJNCEIXICW-UUWRZZSWSA-N 2 1 587.595 7.725 1 30 KKEFMP N#Cc1ccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCCC3)CC2)cc1 ZINC000084597556 562743967 /nfs/dbraw/zinc/74/39/67/562743967.db2.gz DFKKUJNCEIXICW-UUWRZZSWSA-N 2 1 587.595 7.725 1 30 KKEFMP COc1ccc2c(c1OCCCCCCCOc1c(OC)ccc3c1[C@@]14CC[N@@H+](C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CC[NH+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000095550020 562759921 /nfs/dbraw/zinc/75/99/21/562759921.db2.gz MGAKKJOXVXCWGS-QWOVNLMKSA-N 2 1 754.965 6.347 1 30 KKEFMP COc1ccc2c(c1OC(=O)CCCCC(=O)Oc1c(OC)ccc3c1[C@@]14CC[N@@H+](C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CC[NH+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000095550200 562759983 /nfs/dbraw/zinc/75/99/83/562759983.db2.gz DXYHFTJNRUUOSG-WKKPYYBCSA-N 2 1 768.904 5.010 1 30 KKEFMP COc1ccc2c(c1OCc1ccc(COc3c(OC)ccc4c3[C@@]35CC[N@@H+](C)[C@@H](C4)[C@H]3C=C(OC)C(=O)C5)cc1)[C@@]13CC[NH+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000095550252 562760057 /nfs/dbraw/zinc/76/00/57/562760057.db2.gz NULTWVHGWKZDNG-KBNPVKTLSA-N 2 1 760.928 6.096 1 30 KKEFMP Cc1[nH+]ccn1CCOc1ccc(/C=C2\CC/C(=C\c3ccc(OCCn4cc[nH+]c4C)cc3)C2=O)cc1 ZINC000095595376 562776720 /nfs/dbraw/zinc/77/67/20/562776720.db2.gz QAXVCLYTOWKDSA-GPAWKIAZSA-N 2 1 508.622 5.684 1 30 KKEFMP c1ccc(C[NH+](CCOc2ccc(NC(=[NH+]c3ccccc3)c3ccccc3)cc2)Cc2ccccc2)cc1 ZINC000096901236 562797021 /nfs/dbraw/zinc/79/70/21/562797021.db2.gz BAWCJDUPKRRSAI-UHFFFAOYSA-N 2 1 511.669 7.958 1 30 KKEFMP CC[NH+](CCCCCCNC1=CC(=O)C(NCCCCCC[N@H+](CC)Cc2cccnc2)=CC1=O)Cc1cccnc1 ZINC000100068890 562806545 /nfs/dbraw/zinc/80/65/45/562806545.db2.gz VKEXSSDEPPNXTH-UHFFFAOYSA-N 2 1 574.814 5.040 1 30 KKEFMP Cc1ccc(/C=C2\CN(C(=O)[C@@H]3CCN(C)[C@]34C(=O)Nc3ccccc34)C[C@]3(C2=O)[C@H](c2ccc(C)cc2)C[N@H+](C)[C@]32C(=O)Nc3ccccc32)cc1 ZINC000150603187 562847369 /nfs/dbraw/zinc/84/73/69/562847369.db2.gz SYIJWEUVZBXTSK-KHBLXWHLSA-N 2 1 705.859 5.461 1 30 KKEFMP Cc1ccc(/C=C2\CN(C(=O)[C@@H]3CCN(C)[C@]34C(=O)Nc3ccccc34)C[C@]3(C2=O)[C@H](c2ccc(C)cc2)C[N@@H+](C)[C@]32C(=O)Nc3ccccc32)cc1 ZINC000150603187 562847370 /nfs/dbraw/zinc/84/73/70/562847370.db2.gz SYIJWEUVZBXTSK-KHBLXWHLSA-N 2 1 705.859 5.461 1 30 KKEFMP CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+]CCCCCCCCC[NH+]2CCC(OC(=O)Nc3ccccc3-c3cc(C#N)ccc3O)CC2)ccc1O ZINC000169321644 562856727 /nfs/dbraw/zinc/85/67/27/562856727.db2.gz DCLLCRKTECSOJS-BHVANESWSA-N 2 1 707.894 6.075 1 30 KKEFMP C=C[C@@H]1C[N@@H+](C)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](/C=C3\c4[nH]c5ccccc5c4C[NH+]4CC[C@H]3/C(=C\C)C4)C[C@@H]1[C@@H]2C(=O)OC ZINC000169357583 562863928 /nfs/dbraw/zinc/86/39/28/562863928.db2.gz GYWVPEGPVGUBPJ-ALFIHALESA-N 2 1 600.807 7.066 1 30 KKEFMP C=C[C@@H]1C[N@H+](C)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](/C=C3\c4[nH]c5ccccc5c4C[NH+]4CC[C@H]3/C(=C\C)C4)C[C@@H]1[C@@H]2C(=O)OC ZINC000169357583 562863929 /nfs/dbraw/zinc/86/39/29/562863929.db2.gz GYWVPEGPVGUBPJ-ALFIHALESA-N 2 1 600.807 7.066 1 30 KKEFMP C=C[C@H]1C[N@H+](C)[C@@H]2Cc3c4ccccc4[nH]c3[C@@H](/C=C3\c4[nH]c5ccccc5c4C[NH+]4CC[C@H]3/C(=C\C)C4)C[C@@H]1[C@@H]2C(=O)OC ZINC000169357582 562863938 /nfs/dbraw/zinc/86/39/38/562863938.db2.gz GYWVPEGPVGUBPJ-ZPGFSIJMSA-N 2 1 600.807 7.066 1 30 KKEFMP CN1CCCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@H]4S3)cc2)CC1 ZINC000474602258 562905204 /nfs/dbraw/zinc/90/52/04/562905204.db2.gz AVLCUFPPWRWCMG-HVNZXBJASA-N 2 1 640.206 5.776 1 30 KKEFMP C=CCNc1nc(N2CCC([NH2+]C[C@H]3c4ccccc4CSc4ccccc43)CC2)nc(NCC=C)[nH+]1 ZINC000013650754 561722925 /nfs/dbraw/zinc/72/29/25/561722925.db2.gz JBSZZINACLWGQJ-VWLOTQADSA-N 2 1 513.715 5.064 1 30 KKEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]C[C@H]3c4ccccc4CSc4ccccc43)CC2)n1 ZINC000013650754 561722927 /nfs/dbraw/zinc/72/29/27/561722927.db2.gz JBSZZINACLWGQJ-VWLOTQADSA-N 2 1 513.715 5.064 1 30 KKEFMP C=CCNc1nc(NCC=C)[nH+]c(NCC2CC[NH+](CC3c4ccccc4CCc4ccccc43)CC2)n1 ZINC000013650773 561722976 /nfs/dbraw/zinc/72/29/76/561722976.db2.gz MDUQQCALHQWYHR-UHFFFAOYSA-N 2 1 509.702 5.122 1 30 KKEFMP C=CCNc1[nH+]c(N2CCC([NH2+]CC3c4ccccc4CCc4ccccc43)CC2)nc2c1ccn2CC=C ZINC000013759616 561727534 /nfs/dbraw/zinc/72/75/34/561727534.db2.gz CJLPRNJUYPOWJT-UHFFFAOYSA-N 2 1 518.709 5.704 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+]([C@@H]3CCSC3)CC2)c1 ZINC000014191788 561737540 /nfs/dbraw/zinc/73/75/40/561737540.db2.gz BWOQYUBQTJIHJV-NDKRRWIDSA-N 2 1 605.635 7.287 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+]([C@@H]3CCSC3)CC2)c1 ZINC000014191788 561737541 /nfs/dbraw/zinc/73/75/41/561737541.db2.gz BWOQYUBQTJIHJV-NDKRRWIDSA-N 2 1 605.635 7.287 1 30 KKEFMP COc1ccc([C@@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OCC[NH+](C)C)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026269334 561776832 /nfs/dbraw/zinc/77/68/32/561776832.db2.gz PVITUUCIOROYKQ-BHVANESWSA-N 2 1 617.856 7.091 1 30 KKEFMP CC[NH+](CC)CCC[C@@H](C)[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027084125 561835890 /nfs/dbraw/zinc/83/58/90/561835890.db2.gz XVEKKCWHXJKEBY-WXYQASCMSA-N 2 1 532.943 7.518 1 30 KKEFMP CC[NH+](CC)CCCC[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027096724 561838120 /nfs/dbraw/zinc/83/81/20/561838120.db2.gz KOMMHJQWWJLEMM-LWUOUJJJSA-N 2 1 518.916 7.129 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(C[N@H+]2CCCC[C@@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027550492 561867900 /nfs/dbraw/zinc/86/79/00/561867900.db2.gz VHRZZRMHNFWXJO-GJADYBSRSA-N 2 1 712.603 8.283 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC([N@@H+]2CCC[C@@H](C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027552792 561868444 /nfs/dbraw/zinc/86/84/44/561868444.db2.gz ASXZZPJDUJGTRI-ZKQPHZKISA-N 2 1 711.575 7.386 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC([N@H+]2CCC[C@@H](C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027552792 561868446 /nfs/dbraw/zinc/86/84/46/561868446.db2.gz ASXZZPJDUJGTRI-ZKQPHZKISA-N 2 1 711.575 7.386 1 30 KKEFMP [NH3+]CCCCC[NH+]=C1Nc2ccccc2[C@H](CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1 ZINC000028363104 561917167 /nfs/dbraw/zinc/91/71/67/561917167.db2.gz PHOBNPDRNIKURV-YTTGMZPUSA-N 2 1 531.704 6.518 1 30 in-vivo KKEFMP [NH3+]CCCCC[NH+]=C1Nc2ccccc2[C@@H](CC(=O)NCc2ccccc2)N1c1ccc(-c2ccccc2)cc1 ZINC000028363095 561917230 /nfs/dbraw/zinc/91/72/30/561917230.db2.gz PHOBNPDRNIKURV-JGCGQSQUSA-N 2 1 531.704 6.518 1 30 in-vivo KKEFMP C[N@@H+](Cc1ccccc1)Cc1ccc(/C=C2\CCc3cc(OCCCCC[NH+]4CCCCC4)ccc3C2=O)cc1 ZINC000045368110 562662159 /nfs/dbraw/zinc/66/21/59/562662159.db2.gz YEUHJVFRRWHHMS-INKHBPHZSA-N 2 1 536.760 7.566 1 30 KKEFMP C[N@@H+](Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCC[NH+]4CCCCC4)cc3C2=O)cc1 ZINC000045385120 562662315 /nfs/dbraw/zinc/66/23/15/562662315.db2.gz MUBGEWUJBWWEGW-AWSUPERCSA-N 2 1 522.733 7.176 1 30 KKEFMP C=C(C)C(=O)Oc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@@H+]1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[NH+](C)CC3 ZINC000049615958 562666746 /nfs/dbraw/zinc/66/67/46/562666746.db2.gz GDYIRJLGRNXUAE-AJQTZOPKSA-N 2 1 676.810 7.635 1 30 KKEFMP C=C(C)C(=O)Oc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N@H+](C)CC3 ZINC000049615958 562666747 /nfs/dbraw/zinc/66/67/47/562666747.db2.gz GDYIRJLGRNXUAE-AJQTZOPKSA-N 2 1 676.810 7.635 1 30 KKEFMP C=C(C)C(=O)Oc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[NH+]1C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N@@H+](C)CC3 ZINC000049615958 562666748 /nfs/dbraw/zinc/66/67/48/562666748.db2.gz GDYIRJLGRNXUAE-AJQTZOPKSA-N 2 1 676.810 7.635 1 30 KKEFMP CS(=O)(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)cc5)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000049695238 562670327 /nfs/dbraw/zinc/67/03/27/562670327.db2.gz KAXBWGISEAJMID-UHFFFAOYSA-N 2 1 692.713 5.587 1 30 KKEFMP COc1ccc(/C=C2/CC[N@@H+]3[C@@H]4[C@@]5(C[C@@H]3CCC2=O)C[NH+]2CC[C@H]5C(c3nccc5c6cccc(O)c6[nH]c53)=C[C@@]4(O)CC/C=C\CCCC2)cc1 ZINC000049722576 562672231 /nfs/dbraw/zinc/67/22/31/562672231.db2.gz KANITSPDRKASSC-BIVSZMAXSA-N 2 1 698.908 7.667 1 30 KKEFMP COc1ccc(/C=C2/CC[NH+]3[C@@H]4[C@@]5(C[C@@H]3CCC2=O)C[N@@H+]2CC[C@H]5C(c3nccc5c6cccc(O)c6[nH]c53)=C[C@@]4(O)CC/C=C\CCCC2)cc1 ZINC000049722576 562672232 /nfs/dbraw/zinc/67/22/32/562672232.db2.gz KANITSPDRKASSC-BIVSZMAXSA-N 2 1 698.908 7.667 1 30 KKEFMP COc1ccc(/C=C2/CC[NH+]3[C@@H]4[C@@]5(C[C@@H]3CCC2=O)C[N@H+]2CC[C@H]5C(c3nccc5c6cccc(O)c6[nH]c53)=C[C@@]4(O)CC/C=C\CCCC2)cc1 ZINC000049722576 562672233 /nfs/dbraw/zinc/67/22/33/562672233.db2.gz KANITSPDRKASSC-BIVSZMAXSA-N 2 1 698.908 7.667 1 30 KKEFMP CCCCCCC[N@H+]1CC[C@@H](CCCc2ccnc3ccc(OCCC4CC[NH2+]CC4)cc23)[C@@H](CC)C1 ZINC000055780051 562697766 /nfs/dbraw/zinc/69/77/66/562697766.db2.gz AVBPCGJZVLJGHU-URLMMPGGSA-N 2 1 507.807 7.645 1 30 KKEFMP C#CC[N@H+](C)[C@H](C)Cc1ccc(OCCCCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc1 ZINC000095590990 562775421 /nfs/dbraw/zinc/77/54/21/562775421.db2.gz WQOUNYVRWYXXHY-GDLZYMKVSA-N 2 1 539.808 8.221 1 30 KKEFMP O=C(N1CCOCC1)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)cc5)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000095597995 562777323 /nfs/dbraw/zinc/77/73/23/562777323.db2.gz SJCOTXJODIABSS-UHFFFAOYSA-N 2 1 727.737 6.079 1 30 KKEFMP CC[NH+](CCCCCCNC1=CC(=O)C(NCCCCCC[N@H+](CC)Cc2ccccc2[N+](=O)[O-])=CC1=O)Cc1ccccc1[N+](=O)[O-] ZINC000150568796 562845033 /nfs/dbraw/zinc/84/50/33/562845033.db2.gz YKPZRVJZMVTFRH-UHFFFAOYSA-N 2 1 662.832 6.067 1 30 KKEFMP CN1CCCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@H]4S3)cc2)CC1 ZINC000474602270 562905208 /nfs/dbraw/zinc/90/52/08/562905208.db2.gz AVLCUFPPWRWCMG-NEEKEDPPSA-N 2 1 640.206 5.776 1 30 KKEFMP C[NH2+]C[C@H](CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)c(Cc2cc(C)cc(C)c2)c1)C1CC[NH2+]CC1 ZINC000085630513 565162886 /nfs/dbraw/zinc/16/28/86/565162886.db2.gz LAZLREASRNAUMA-OWXWMANNSA-N 3 1 654.896 6.504 1 30 biogenic,in-vitro KKEFMP C[NH+]1CCC([C@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000003987151 561692936 /nfs/dbraw/zinc/69/29/36/561692936.db2.gz GMWCXTSFJIOEQL-PMERELPUSA-N 2 1 533.503 6.412 1 30 KKEFMP C[NH+]1CCC([C@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000003987151 561692938 /nfs/dbraw/zinc/69/29/38/561692938.db2.gz GMWCXTSFJIOEQL-PMERELPUSA-N 2 1 533.503 6.412 1 30 KKEFMP C=CCNc1nc(N2CCC([NH2+]CC(c3c(C)cccc3C)c3c(C)cccc3C)CC2)nc(NCC=C)[nH+]1 ZINC000013650733 561722994 /nfs/dbraw/zinc/72/29/94/561722994.db2.gz JVTJIZVWBVLJGO-UHFFFAOYSA-N 2 1 525.745 5.692 1 30 KKEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]CC(c3c(C)cccc3C)c3c(C)cccc3C)CC2)n1 ZINC000013650733 561722996 /nfs/dbraw/zinc/72/29/96/561722996.db2.gz JVTJIZVWBVLJGO-UHFFFAOYSA-N 2 1 525.745 5.692 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCOCC3)CC2)c1 ZINC000014191771 561737579 /nfs/dbraw/zinc/73/75/79/561737579.db2.gz FUOCNLBPSJDGTJ-UMSFTDKQSA-N 2 1 603.594 6.961 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCOCC3)CC2)c1 ZINC000014191771 561737580 /nfs/dbraw/zinc/73/75/80/561737580.db2.gz FUOCNLBPSJDGTJ-UMSFTDKQSA-N 2 1 603.594 6.961 1 30 KKEFMP CC[NH+](CC)CCCCCCC[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027083871 561835793 /nfs/dbraw/zinc/83/57/93/561835793.db2.gz SUDWSBHKEIIOCM-JFUVUWBESA-N 2 1 560.997 8.300 1 30 KKEFMP CC[NH+](CC)CC/[NH+]=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027094398 561837690 /nfs/dbraw/zinc/83/76/90/561837690.db2.gz GSKGFFZWGVNVNJ-PYEKGPHISA-N 2 1 505.968 5.772 1 30 KKEFMP CC[NH+](CC)CC/[NH+]=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027094407 561837709 /nfs/dbraw/zinc/83/77/09/561837709.db2.gz GSKGFFZWGVNVNJ-VGLOAYCVSA-N 2 1 505.968 5.772 1 30 KKEFMP CCCC[NH2+][C@@H](CC)C/[NH+]=C1\C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027098759 561838399 /nfs/dbraw/zinc/83/83/99/561838399.db2.gz GRISEQYIRIRORG-FADKWBLSSA-N 2 1 534.022 6.598 1 30 KKEFMP CCCC[NH2+][C@@H](CC)C/[NH+]=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027098774 561838413 /nfs/dbraw/zinc/83/84/13/561838413.db2.gz GRISEQYIRIRORG-RMHZRDKWSA-N 2 1 534.022 6.598 1 30 KKEFMP C[NH+](CC(=O)Nc1nc2cc3nc(NC(=O)C[N@H+](C)C4CCCC4)sc3cc2s1)C1CCCC1 ZINC000027110040 561841376 /nfs/dbraw/zinc/84/13/76/561841376.db2.gz YLLXYNCHXDXKTM-UHFFFAOYSA-N 2 1 500.694 5.831 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(C[N@H+]2CCC[C@@H](C(N)=O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027552799 561868435 /nfs/dbraw/zinc/86/84/35/561868435.db2.gz UFUOAMPDHLOAIL-ZNLXRFIGSA-N 2 1 725.602 7.633 1 30 KKEFMP Oc1ccc2c3c1O[C@H]1c4[nH]c5ccc(NC(NCc6ccccc6)=[NH+]CC6CC6)cc5c4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000027635249 561874286 /nfs/dbraw/zinc/87/42/86/561874286.db2.gz VYGKEOJOVOFPGO-DAZROVDTSA-N 2 1 615.778 5.540 1 30 KKEFMP CC[NH+](CC)CCC[C@@H](C)NC(=[NH2+])NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1Cl ZINC000036284655 562053304 /nfs/dbraw/zinc/05/33/04/562053304.db2.gz GDKSAZLODYQUIN-QGZVFWFLSA-N 2 1 539.921 5.582 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](Cc2nc4cc(Cl)c(Cl)cc4[nH]2)[C@@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351737 562059192 /nfs/dbraw/zinc/05/91/92/562059192.db2.gz WLEPXFAEZWYFFN-MGBGTMOVSA-N 2 1 570.568 7.630 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](Cc2nc4cc(Cl)c(Cl)cc4[nH]2)[C@@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000036351737 562059193 /nfs/dbraw/zinc/05/91/93/562059193.db2.gz WLEPXFAEZWYFFN-MGBGTMOVSA-N 2 1 570.568 7.630 1 30 KKEFMP Cc1cc(C[n+]2cnn(C[C@](O)(c3ccc(F)cc3F)[C@@H](C)c3nc(-c4ccc(C#N)cc4)cs3)c2)cc(C)c1OC(=O)[C@@H]1CCC[NH2+]1 ZINC000058559072 562699314 /nfs/dbraw/zinc/69/93/14/562699314.db2.gz RNKQHSLJQJTZDC-YLOQYSGWSA-N 2 1 669.778 5.458 1 30 KKEFMP C[NH+](C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C[N@@H+](C)CCC[C@@]3(c4ccc(F)cc4)OCc4cc(C#N)ccc43)ccc21 ZINC000103245758 562819818 /nfs/dbraw/zinc/81/98/18/562819818.db2.gz PVWATSQEKUHFAQ-YDAXCOIMSA-N 2 1 621.772 7.638 1 30 KKEFMP CCCCCCCCN(C)/C=[NH+]/c1ccc2c(c1)C(=O)c1ccc(/[NH+]=C/N(C)CCCCCCCC)cc1C2=O ZINC000169319745 562856296 /nfs/dbraw/zinc/85/62/96/562856296.db2.gz NPFQLMBCJKQASB-DKKRNIPZSA-N 2 1 544.784 8.366 1 30 KKEFMP C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)[C@H](C)CC[NH+]3CCCCC3)cc([C@H](C)[C@@H](C)CCCCC)cc1OC2(C)C ZINC000299847016 562889798 /nfs/dbraw/zinc/88/97/98/562889798.db2.gz PNZIPFKTILSTEY-UPRLRBBYSA-N 2 1 562.839 7.688 1 30 KKEFMP C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)[C@H](C)CC[NH+]3CCCCC3)cc([C@H](C)[C@@H](C)CCCCC)cc1OC2(C)C ZINC000299847016 562889799 /nfs/dbraw/zinc/88/97/99/562889799.db2.gz PNZIPFKTILSTEY-UPRLRBBYSA-N 2 1 562.839 7.688 1 30 KKEFMP CCCCCCCCCCCCN1C(=O)c2cccc3c(NCC[N@@H+]4CCCNCC[NH2+]CCCNCC4)ccc(c32)C1=O ZINC000474605102 562905265 /nfs/dbraw/zinc/90/52/65/562905265.db2.gz FVIKOIVOIFAZRT-UHFFFAOYSA-N 2 1 606.900 5.633 1 30 KKEFMP CCCCCCCCCCCCN1C(=O)c2cccc3c(NCC[N@H+]4CCCNCC[NH2+]CCCNCC4)ccc(c32)C1=O ZINC000474605102 562905266 /nfs/dbraw/zinc/90/52/66/562905266.db2.gz FVIKOIVOIFAZRT-UHFFFAOYSA-N 2 1 606.900 5.633 1 30 KKEFMP C[NH2+]Cc1c(C)cc(C)cc1Cc1cc(Cc2cc(O)c(OC)cc2C=CC(O)=CC(=O)CCCCC[C@@H](C)C[NH2+]C)c[nH+]c1N ZINC000085630535 565162941 /nfs/dbraw/zinc/16/29/41/565162941.db2.gz NURJRSRSIWGUCK-ZOGNMOHXSA-N 3 1 628.858 6.243 1 30 biogenic,in-vitro KKEFMP CC[NH+](CC)CCC[C@H](C)[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027084118 561835883 /nfs/dbraw/zinc/83/58/83/561835883.db2.gz XVEKKCWHXJKEBY-QZOYGCMDSA-N 2 1 532.943 7.518 1 30 KKEFMP CC[NH+](CC)CC(C)(C)C/[NH+]=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086179 561836279 /nfs/dbraw/zinc/83/62/79/561836279.db2.gz WPOGBNFWYQLRKL-LCYGGINZSA-N 2 1 548.942 7.086 1 30 KKEFMP CCCC[NH2+]CCC/[NH+]=C1\C[C@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027094819 561837889 /nfs/dbraw/zinc/83/78/89/561837889.db2.gz ZSSLLJOWAOKLSG-ZWGGWCRMSA-N 2 1 520.888 6.498 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(C[N@H+]2CCC[C@@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027554706 561869043 /nfs/dbraw/zinc/86/90/43/561869043.db2.gz PNFHNRJQQVSHOG-IJBIQLPJSA-N 2 1 698.576 7.893 1 30 KKEFMP CCCCNC(NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5)=[NH+]CCCC ZINC000027630971 561873750 /nfs/dbraw/zinc/87/37/50/561873750.db2.gz ZRUAIILLUMGCGM-XRQFBBPYSA-N 2 1 611.831 5.251 1 30 KKEFMP CC(C)NC(=[NH2+])c1ccc2[nH]c(-c3ccc(C#Cc4ccc(-c5nc6ccc(C(=[NH2+])NC(C)C)cc6[nH]5)cc4)cc3)nc2c1 ZINC000044281735 562653258 /nfs/dbraw/zinc/65/32/58/562653258.db2.gz CUSIOSIOAYWTBT-UHFFFAOYSA-N 2 1 578.724 6.820 1 30 KKEFMP NC(=[NH2+])c1ccc2cc(-c3ccc(Oc4ccc(C(=[NH2+])NCCCNc5cc[nH+]c6cc(Cl)ccc56)cc4)cc3)[nH]c2c1 ZINC000049678831 562668648 /nfs/dbraw/zinc/66/86/48/562668648.db2.gz MDTYSJZUNSQCOW-UHFFFAOYSA-N 3 1 588.115 7.320 1 30 KKEFMP COC(=O)CCCCn1c2ccccc2c2ccnc(C3=C[C@@]4(O)CC/C=C\CCCC[N@H+]5CC[C@@H]3[C@]3(C[C@@H]6C=CC(=O)CCC[NH+]6[C@H]34)C5)c21 ZINC000049722672 562672395 /nfs/dbraw/zinc/67/23/95/562672395.db2.gz OAKXOCKVQUIGSF-BUPWABOPSA-N 2 1 676.902 6.852 1 30 KKEFMP COC(=O)CCCCn1c2ccccc2c2ccnc(C3=C[C@@]4(O)CC/C=C\CCCC[NH+]5CC[C@@H]3[C@]3(C[C@@H]6C=CC(=O)CCC[N@@H+]6[C@H]34)C5)c21 ZINC000049722672 562672396 /nfs/dbraw/zinc/67/23/96/562672396.db2.gz OAKXOCKVQUIGSF-BUPWABOPSA-N 2 1 676.902 6.852 1 30 KKEFMP COC(=O)CCCCn1c2ccccc2c2ccnc(C3=C[C@@]4(O)CC/C=C\CCCC[NH+]5CC[C@@H]3[C@]3(C[C@@H]6C=CC(=O)CCC[N@H+]6[C@H]34)C5)c21 ZINC000049722672 562672397 /nfs/dbraw/zinc/67/23/97/562672397.db2.gz OAKXOCKVQUIGSF-BUPWABOPSA-N 2 1 676.902 6.852 1 30 KKEFMP O=C1CC[C@H]2C[C@]34C[N@@H+]5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[NH+]2CC/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000049756509 562675048 /nfs/dbraw/zinc/67/50/48/562675048.db2.gz KJVQFYJJMRSIAM-RXCVRYRWSA-N 2 1 713.879 7.566 1 30 KKEFMP O=C1CC[C@H]2C[C@]34C[NH+]5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[N@H+]2CC/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000049756509 562675049 /nfs/dbraw/zinc/67/50/49/562675049.db2.gz KJVQFYJJMRSIAM-RXCVRYRWSA-N 2 1 713.879 7.566 1 30 KKEFMP O=C1CC[C@H]2C[C@]34C[NH+]5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[N@@H+]2CC/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000049756509 562675050 /nfs/dbraw/zinc/67/50/50/562675050.db2.gz KJVQFYJJMRSIAM-RXCVRYRWSA-N 2 1 713.879 7.566 1 30 KKEFMP COc1ccc([C@](C#N)(CCC[N@H+](CCc2ccc(C)c(OC)c2)CC2=CC(C)(C)[NH2+]C2(C)C)C(C)C)cc1OC ZINC000049793604 562685014 /nfs/dbraw/zinc/68/50/14/562685014.db2.gz OJBLWTBFVWJEGT-DHUJRADRSA-N 2 1 561.811 6.850 1 30 KKEFMP N#Cc1ccc(-c2ccc3c(c2)CC[N@@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCCC3)CC2)cc1 ZINC000084597557 562743960 /nfs/dbraw/zinc/74/39/60/562743960.db2.gz DFKKUJNCEIXICW-UMSFTDKQSA-N 2 1 587.595 7.725 1 30 KKEFMP N#Cc1ccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCCC3)CC2)cc1 ZINC000084597557 562743961 /nfs/dbraw/zinc/74/39/61/562743961.db2.gz DFKKUJNCEIXICW-UMSFTDKQSA-N 2 1 587.595 7.725 1 30 KKEFMP C#CC[N@H+](C)[C@H](C)Cc1ccc(OCCCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc1 ZINC000095590623 562775306 /nfs/dbraw/zinc/77/53/06/562775306.db2.gz NQGQWZLZLZBCGY-MUUNZHRXSA-N 2 1 525.781 7.831 1 30 KKEFMP CC[NH+](CCCCCCNC1=CC(=O)C(NCCCCCC[N@H+](CC)Cc2ccccn2)=CC1=O)Cc1ccccn1 ZINC000100068886 562806557 /nfs/dbraw/zinc/80/65/57/562806557.db2.gz ZQZXUEWGYNOIRY-UHFFFAOYSA-N 2 1 574.814 5.040 1 30 KKEFMP CCN(CC)c1ccc(/C=[NH+]/CC(C)(C)C[NH2+]CCNCC(C)(C)C/[NH+]=C\c2ccc(N(CC)CC)cc2O)c(O)c1 ZINC000102334811 562813183 /nfs/dbraw/zinc/81/31/83/562813183.db2.gz CZMANBZIXXNOFQ-NSQVWVJGSA-N 3 1 580.862 5.560 1 30 KKEFMP COc1cc(NC(=O)c2sc(-c3ccc(Cl)cc3)cc2/[NH+]=C2/CCCCN2C)ccc1OCC[NH+]1CCCC1 ZINC000103001073 562814002 /nfs/dbraw/zinc/81/40/02/562814002.db2.gz WQSLOQNEFVRBIN-MDVFONAFSA-N 2 1 567.155 6.950 1 30 KKEFMP C[N@@H+](Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCC[NH+]4CCN(Cc5ccc(F)cc5)CC4)cc3C2=O)cc1 ZINC000473247511 562904970 /nfs/dbraw/zinc/90/49/70/562904970.db2.gz DUESVKHRCXGTCB-AVLPFNLUSA-N 2 1 631.836 7.647 1 30 KKEFMP CN1CCCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@@H]4S3)cc2)CC1 ZINC000474602268 562905217 /nfs/dbraw/zinc/90/52/17/562905217.db2.gz AVLCUFPPWRWCMG-MXBOTTGLSA-N 2 1 640.206 5.776 1 30 KKEFMP C=CC[NH+](C)CCCCCCCCOc1ccc2c(c1)C(=O)c1cc(OCCCCCCCC[N@H+](C)CC=C)ccc1-2 ZINC000653742666 562910242 /nfs/dbraw/zinc/91/02/42/562910242.db2.gz MIMZYKCSWZYEBF-UHFFFAOYSA-N 2 1 574.850 8.572 1 30 KKEFMP C=C1C[NH+](C)C[C@@H]2[C@H]1C[C@@H](OC(=O)[C@H]1[C@H](c3ccc(O)c(OC)c3)[C@H](C(=O)O[C@@H]3C[C@H]4C(=C)C[N@H+](C)C[C@H]4[C@@H]3C)[C@H]1c1ccc(O)c(OC)c1)[C@H]2C ZINC000653837650 562914759 /nfs/dbraw/zinc/91/47/59/562914759.db2.gz KIJUSQFNWHRYIR-WHHFFDCSSA-N 2 1 714.900 5.600 1 30 KKEFMP C=C1C[NH+](C)C[C@@H]2[C@H]1C[C@@H](OC(=O)[C@H]1[C@@H](c3ccc(O)c(OC)c3)[C@H](C(=O)O[C@@H]3C[C@H]4C(=C)C[N@@H+](C)C[C@H]4[C@@H]3C)[C@@H]1c1ccc(O)c(OC)c1)[C@H]2C ZINC000653837650 562914760 /nfs/dbraw/zinc/91/47/60/562914760.db2.gz KIJUSQFNWHRYIR-WHHFFDCSSA-N 2 1 714.900 5.600 1 30 KKEFMP C=C1C[NH+](C)C[C@@H]2[C@H]1C[C@@H](OC(=O)[C@H]1[C@@H](c3ccc(O)c(OC)c3)[C@H](C(=O)O[C@@H]3C[C@H]4C(=C)C[N@H+](C)C[C@H]4[C@@H]3C)[C@@H]1c1ccc(O)c(OC)c1)[C@H]2C ZINC000653837650 562914761 /nfs/dbraw/zinc/91/47/61/562914761.db2.gz KIJUSQFNWHRYIR-WHHFFDCSSA-N 2 1 714.900 5.600 1 30 KKEFMP COc1cc(C=CC(O)=CC(=O)CCCCCCC2CC[NH2+]CC2)c(Cc2c[nH+]c(N)c(Cc3cc(C)cc(C)c3)c2)cc1O ZINC000085630603 565162988 /nfs/dbraw/zinc/16/29/88/565162988.db2.gz UZRBOYBEOHECOR-ZHACJKMWSA-N 2 1 611.827 7.058 1 30 biogenic,in-vitro KKEFMP COc1cc2c(cc1OC)[C@@H](Cc1ccc(OC3=C[C@@]4(C=CC3=O)C[C@@H]3c5c4c(OC)c(OC)cc5CC[N@@H+]3C)cc1)[NH+](C)CC2 ZINC000086033245 565171376 /nfs/dbraw/zinc/17/13/76/565171376.db2.gz IAFYZOROUCWFHK-CZVCVAAJSA-N 2 1 622.762 5.765 1 30 biogenic,in-vitro KKEFMP COc1cc2c(cc1OC)[C@@H](Cc1ccc(OC3=C[C@@]4(C=CC3=O)C[C@@H]3c5c4c(OC)c(OC)cc5CC[NH+]3C)cc1)[N@H+](C)CC2 ZINC000086033245 565171385 /nfs/dbraw/zinc/17/13/85/565171385.db2.gz IAFYZOROUCWFHK-CZVCVAAJSA-N 2 1 622.762 5.765 1 30 biogenic,in-vitro KKEFMP COc1cc2c(cc1OC)[C@@H](Cc1ccc(OC3=C[C@@]4(C=CC3=O)C[C@@H]3c5c4c(OC)c(OC)cc5CC[NH+]3C)cc1)[N@@H+](C)CC2 ZINC000086033245 565171391 /nfs/dbraw/zinc/17/13/91/565171391.db2.gz IAFYZOROUCWFHK-CZVCVAAJSA-N 2 1 622.762 5.765 1 30 biogenic,in-vitro KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000003987162 561692958 /nfs/dbraw/zinc/69/29/58/561692958.db2.gz RJRDIIPUSBRZHK-XIFFEERXSA-N 2 1 573.568 7.192 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000003987162 561692959 /nfs/dbraw/zinc/69/29/59/561692959.db2.gz RJRDIIPUSBRZHK-XIFFEERXSA-N 2 1 573.568 7.192 1 30 KKEFMP CC[NH+](CC)CC(C)(C)C[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027089124 561836918 /nfs/dbraw/zinc/83/69/18/561836918.db2.gz ACSYANGSAFFAGW-XNZVTIHPSA-N 2 1 532.050 7.087 1 30 KKEFMP CC[NH+](CC)CCC/[NH+]=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027098727 561838436 /nfs/dbraw/zinc/83/84/36/561838436.db2.gz NXXMCNDRLHEIMO-XKXFLAFKSA-N 2 1 520.888 6.450 1 30 KKEFMP COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(Cl)c(Cl)c1)[N@H+]2CCNC(=O)CCC[N+]1=c2cc3c(cc2CCC1)=Cc1ccc(N(C)C)cc1C3(C)C ZINC000028530320 561934776 /nfs/dbraw/zinc/93/47/76/561934776.db2.gz HYQGUXVDIWGTKN-NPQCAVDXSA-O 2 1 730.801 7.336 1 30 KKEFMP CO/N=C(\C[NH2+]Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000029240582 562010068 /nfs/dbraw/zinc/01/00/68/562010068.db2.gz JDZPZWKVNPKOCW-JOYRINLYSA-N 2 1 676.529 8.281 1 30 KKEFMP CC[NH+](CC)CCC[C@H](C)NC(=[NH2+])NC(=O)c1cccc(Cl)c1CCc1cc(Br)ccc1OC ZINC000036284544 562053207 /nfs/dbraw/zinc/05/32/07/562053207.db2.gz AQAXYNVATGCPNT-SFHVURJKSA-N 2 1 551.957 5.451 1 30 KKEFMP C=C(Cc1ccccc1)[C@@H](C1CCCCC1)[N@H+]1C[C@H](C[NH+]2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1 ZINC000044406011 562656757 /nfs/dbraw/zinc/65/67/57/562656757.db2.gz NZJRJRHYDNPSFZ-UHULTCERSA-N 2 1 590.896 8.300 1 30 KKEFMP OCCC[NH2+]CCN(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C[NH+](Cc2cccc(C(F)(F)F)c2)Cc2cccc(C(F)(F)F)c2)n1 ZINC000049759837 562676124 /nfs/dbraw/zinc/67/61/24/562676124.db2.gz VPZIBBIYRYRHRW-UHFFFAOYSA-N 2 1 712.701 8.315 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(C[N@H+]2CCC[C@H](CO)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049902384 562693336 /nfs/dbraw/zinc/69/33/36/562693336.db2.gz IEBPGZDVZLOWFP-BRUCSRHUSA-N 2 1 712.603 8.140 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@@H+]2CCCC[C@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000058513312 562698484 /nfs/dbraw/zinc/69/84/84/562698484.db2.gz SDIARYHLHLQDHS-ZELQJMHMSA-N 2 1 698.576 8.035 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@H+]2CCCC[C@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000058513312 562698485 /nfs/dbraw/zinc/69/84/85/562698485.db2.gz SDIARYHLHLQDHS-ZELQJMHMSA-N 2 1 698.576 8.035 1 30 KKEFMP O=C1CC[C@H]2C[C@]34C[N@@H+]5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[NH+]2CC/C1=C/c1ccc(Br)cc1 ZINC000095537383 562754358 /nfs/dbraw/zinc/75/43/58/562754358.db2.gz LJMKLSURHJEQGQ-RXCVRYRWSA-N 2 1 747.778 8.420 1 30 KKEFMP O=C1CC[C@H]2C[C@]34C[NH+]5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[N@H+]2CC/C1=C/c1ccc(Br)cc1 ZINC000095537383 562754359 /nfs/dbraw/zinc/75/43/59/562754359.db2.gz LJMKLSURHJEQGQ-RXCVRYRWSA-N 2 1 747.778 8.420 1 30 KKEFMP O=C1CC[C@H]2C[C@]34C[NH+]5CC[C@H]3C(c3nccc6c7cccc(O)c7[nH]c63)=C[C@@](O)(CC/C=C\CCCC5)[C@@H]4[N@@H+]2CC/C1=C/c1ccc(Br)cc1 ZINC000095537383 562754360 /nfs/dbraw/zinc/75/43/60/562754360.db2.gz LJMKLSURHJEQGQ-RXCVRYRWSA-N 2 1 747.778 8.420 1 30 KKEFMP C[C@@H]1/C(=[NH+]\CCC[NH+](C)C)c2c(=O)c3cc(Cl)ccc3n(O)c2C[C@@H]1c1ccc(Cl)cc1Cl ZINC000100884439 562808427 /nfs/dbraw/zinc/80/84/27/562808427.db2.gz HWFIHJYSLNQOAT-DRZASHEJSA-N 2 1 506.861 5.916 1 30 KKEFMP C[C@@H]1/C(=[NH+]\CCC[NH+](C)C)c2c(=O)c3cc(Cl)ccc3n(O)c2C[C@H]1c1ccc(Cl)cc1Cl ZINC000100884432 562808397 /nfs/dbraw/zinc/80/83/97/562808397.db2.gz HWFIHJYSLNQOAT-ZWEAPURASA-N 2 1 506.861 5.916 1 30 KKEFMP C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)[C@H](C)CC[NH+]3CCCCC3)cc([C@@H](C)[C@H](C)CCCCC)cc1OC2(C)C ZINC000299847012 562889814 /nfs/dbraw/zinc/88/98/14/562889814.db2.gz PNZIPFKTILSTEY-FCEKVYKBSA-N 2 1 562.839 7.688 1 30 KKEFMP C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)[C@H](C)CC[NH+]3CCCCC3)cc([C@@H](C)[C@H](C)CCCCC)cc1OC2(C)C ZINC000299847012 562889815 /nfs/dbraw/zinc/88/98/15/562889815.db2.gz PNZIPFKTILSTEY-FCEKVYKBSA-N 2 1 562.839 7.688 1 30 KKEFMP Cc1cc(F)ccc1[C@H]1C[C@@H]([NH2+]CC[NH3+])CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000299853148 562891087 /nfs/dbraw/zinc/89/10/87/562891087.db2.gz GODSBGCJNBWFHI-XORNHQRDSA-N 2 1 548.547 6.039 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH2+]CC2)c1 ZINC000003987153 561692885 /nfs/dbraw/zinc/69/28/85/561692885.db2.gz HXOUWMDPXDNCQD-LJAQVGFWSA-N 2 1 519.476 6.070 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCC3)CC2)c1 ZINC000003987163 561692897 /nfs/dbraw/zinc/69/28/97/561692897.db2.gz MAJDKJZESLYDHP-MGBGTMOVSA-N 2 1 573.568 7.334 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCC3)CC2)c1 ZINC000003987163 561692899 /nfs/dbraw/zinc/69/28/99/561692899.db2.gz MAJDKJZESLYDHP-MGBGTMOVSA-N 2 1 573.568 7.334 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(C[N@H+]2CCCC[C@H]2CCO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000003994920 561693643 /nfs/dbraw/zinc/69/36/43/561693643.db2.gz AUQCRJDJIAOZCU-IINNRZRWSA-N 2 1 726.630 8.673 1 30 KKEFMP C=CCNc1nc(N2CCC([N@H+](CC)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650727 561722897 /nfs/dbraw/zinc/72/28/97/561722897.db2.gz HNMLUXJPEHEMSL-UHFFFAOYSA-N 2 1 519.644 5.426 1 30 KKEFMP C=CCNc1nc(N2CCC([N@@H+](CC)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650727 561722899 /nfs/dbraw/zinc/72/28/99/561722899.db2.gz HNMLUXJPEHEMSL-UHFFFAOYSA-N 2 1 519.644 5.426 1 30 KKEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([N@H+](CC)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000013650727 561722901 /nfs/dbraw/zinc/72/29/01/561722901.db2.gz HNMLUXJPEHEMSL-UHFFFAOYSA-N 2 1 519.644 5.426 1 30 KKEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([N@@H+](CC)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n1 ZINC000013650727 561722903 /nfs/dbraw/zinc/72/29/03/561722903.db2.gz HNMLUXJPEHEMSL-UHFFFAOYSA-N 2 1 519.644 5.426 1 30 KKEFMP C=CCNc1nc(N2CCC([NH2+]C[C@@H]3c4ccccc4CSc4ccccc43)CC2)nc(NCC=C)[nH+]1 ZINC000013650753 561722910 /nfs/dbraw/zinc/72/29/10/561722910.db2.gz JBSZZINACLWGQJ-RUZDIDTESA-N 2 1 513.715 5.064 1 30 KKEFMP C=CCNc1nc(NCC=C)[nH+]c(N2CCC([NH2+]C[C@@H]3c4ccccc4CSc4ccccc43)CC2)n1 ZINC000013650753 561722912 /nfs/dbraw/zinc/72/29/12/561722912.db2.gz JBSZZINACLWGQJ-RUZDIDTESA-N 2 1 513.715 5.064 1 30 KKEFMP C=CCNc1nc(N2CCC([N@@H+](CC=C)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650780 561723041 /nfs/dbraw/zinc/72/30/41/561723041.db2.gz PFCBRVSMTGOLRZ-UHFFFAOYSA-N 2 1 531.655 5.592 1 30 KKEFMP C=CCNc1nc(N2CCC([N@H+](CC=C)C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc(NCC=C)[nH+]1 ZINC000013650780 561723042 /nfs/dbraw/zinc/72/30/42/561723042.db2.gz PFCBRVSMTGOLRZ-UHFFFAOYSA-N 2 1 531.655 5.592 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000014191782 561737558 /nfs/dbraw/zinc/73/75/58/561737558.db2.gz IDIWZIDMIGABIO-PSXMRANNSA-N 2 1 609.601 7.982 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCCCCC3)CC2)c1 ZINC000014191786 561737586 /nfs/dbraw/zinc/73/75/86/561737586.db2.gz SDCCZLAUOPATRC-BHVANESWSA-N 2 1 615.649 8.505 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCCCCC3)CC2)c1 ZINC000014191786 561737588 /nfs/dbraw/zinc/73/75/88/561737588.db2.gz SDCCZLAUOPATRC-BHVANESWSA-N 2 1 615.649 8.505 1 30 KKEFMP CCCC[NH2+][C@@H](CC)C/[NH+]=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086789 561836458 /nfs/dbraw/zinc/83/64/58/561836458.db2.gz VDTAXQXKCJJTLG-FADKWBLSSA-N 2 1 534.022 6.598 1 30 KKEFMP CC[NH+](CC)CCCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027087827 561836737 /nfs/dbraw/zinc/83/67/37/561836737.db2.gz KUUXXRZDVKLMRD-JEFHBXFJSA-N 2 1 518.023 6.841 1 30 KKEFMP CC[NH+](CC)CC(C)(C)C[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027089129 561836928 /nfs/dbraw/zinc/83/69/28/561836928.db2.gz ACSYANGSAFFAGW-VFOIEQTOSA-N 2 1 532.050 7.087 1 30 KKEFMP CCCC[NH+](CCCC)CC/[NH+]=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027093032 561837526 /nfs/dbraw/zinc/83/75/26/561837526.db2.gz ZXCWSEMIMWWUJQ-VJTOTOFYSA-N 2 1 562.076 7.332 1 30 KKEFMP CCCC[NH2+][C@H](CC)C/[NH+]=C1\C[C@H](c2ccc(C(F)(F)F)cc2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027098782 561838365 /nfs/dbraw/zinc/83/83/65/561838365.db2.gz GRISEQYIRIRORG-NRNGFNKTSA-N 2 1 534.022 6.598 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([NH+]2CCCC2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027552997 561868428 /nfs/dbraw/zinc/86/84/28/561868428.db2.gz PMZARHVVWDLWAC-DLDDKWEXSA-N 2 1 654.523 8.284 1 30 KKEFMP [NH2+]=C(NCc1ccc(Cl)cc1)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5 ZINC000027630127 561873696 /nfs/dbraw/zinc/87/36/96/561873696.db2.gz OAEPINWNHRSASK-ZLFJBEIYSA-N 2 1 596.131 5.153 1 30 KKEFMP C[C@H]1C[N@@H+](CC[C@H](C[NH2+]Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccc(F)cc2)CC[C@@H]1c1ccccc1 ZINC000034804220 562043085 /nfs/dbraw/zinc/04/30/85/562043085.db2.gz ZMMQSBUIFMJUKH-TXOCWCCNSA-N 2 1 566.605 8.252 1 30 KKEFMP NC(=[NH2+])c1ccc(Oc2ccc(-c3cc4ccc(C(=[NH2+])NCCCNc5cc[nH+]c6cc(Cl)ccc56)cc4[nH]3)cc2)cc1 ZINC000049678836 562668654 /nfs/dbraw/zinc/66/86/54/562668654.db2.gz WMPILZNEMXEORR-UHFFFAOYSA-N 3 1 588.115 7.320 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC(C[N@H+]2CCC[C@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049902561 562693368 /nfs/dbraw/zinc/69/33/68/562693368.db2.gz PNFHNRJQQVSHOG-SGLBNIPSSA-N 2 1 698.576 7.893 1 30 KKEFMP COc1ccc2c(c1OCCCCCCOc1c(OC)ccc3c1[C@@]14CC[N@@H+](C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CC[NH+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000082178721 562741741 /nfs/dbraw/zinc/74/17/41/562741741.db2.gz LCPCLDLSIATUIF-CNJGMTGTSA-N 2 1 740.938 5.957 1 30 KKEFMP C#CC[N@H+](C)[C@H](C)Cc1ccc(OCCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc1 ZINC000095591245 562775568 /nfs/dbraw/zinc/77/55/68/562775568.db2.gz UHBQVRDIKUXATE-HHHXNRCGSA-N 2 1 511.754 7.441 1 30 KKEFMP CN(C)C(=O)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)cc5)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000095593196 562776139 /nfs/dbraw/zinc/77/61/39/562776139.db2.gz XDHDZGUKYKDTIV-UHFFFAOYSA-N 2 1 713.710 5.242 1 30 KKEFMP CN(C)C(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)cc5)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000095597704 562777280 /nfs/dbraw/zinc/77/72/80/562777280.db2.gz JFSHMNWNAXBGLQ-UHFFFAOYSA-N 2 1 685.700 6.309 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC([N@@H+]2CCCC[C@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000253638674 562882503 /nfs/dbraw/zinc/88/25/03/562882503.db2.gz SDIARYHLHLQDHS-SGLBNIPSSA-N 2 1 698.576 8.035 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC[NH+]1CCC([N@H+]2CCCC[C@H]2CO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000253638674 562882504 /nfs/dbraw/zinc/88/25/04/562882504.db2.gz SDIARYHLHLQDHS-SGLBNIPSSA-N 2 1 698.576 8.035 1 30 KKEFMP C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C[N@@H+](C)CCC[C@]3(c4ccc(F)cc4)OCc4cc(C#N)ccc43)ccc21 ZINC000299845956 562889574 /nfs/dbraw/zinc/88/95/74/562889574.db2.gz PVWATSQEKUHFAQ-LJEWAXOPSA-N 2 1 621.772 7.638 1 30 KKEFMP C[NH+](C)CCC[C@@]1(c2ccc(F)cc2)OCc2cc(C[N@@H+](C)CCC[C@]3(c4ccc(F)cc4)OCc4cc(C#N)ccc43)ccc21 ZINC000299845957 562889578 /nfs/dbraw/zinc/88/95/78/562889578.db2.gz PVWATSQEKUHFAQ-ZESVVUHVSA-N 2 1 621.772 7.638 1 30 KKEFMP CN1CCCN(S(=O)(=O)c2ccc(C3C=C4C(=[NH+]c5ccc(OCc6cccc(F)c6)c(Cl)c5)NC=N[C@@H]4S3)cc2)CC1 ZINC000474602271 562905199 /nfs/dbraw/zinc/90/51/99/562905199.db2.gz AVLCUFPPWRWCMG-SUYBVONHSA-N 2 1 640.206 5.776 1 30 KKEFMP C[N+]1(Cc2ccccc2)CCN(c2ccc(C=CC(=O)C=C(O)C=Cc3ccc(N4CC[N+](C)(Cc5ccccc5)CC4)cc3)cc2)CC1 ZINC000653784963 562912337 /nfs/dbraw/zinc/91/23/37/562912337.db2.gz ICLYJTHGJRUFEL-GJHDBBOXSA-O 2 1 654.899 7.358 1 30 KKEFMP C[NH2+]C[C@H](C)CC1(CCCC(=O)C=C(O)C=Cc2cc(OC)c(O)cc2Cc2c[nH+]c(N)c(Cc3cc(C)cc(C)c3)c2)CCCC1 ZINC000085630558 565162822 /nfs/dbraw/zinc/16/28/22/565162822.db2.gz LZTUXOHRBPRKLZ-WBKPCLEFSA-N 2 1 639.881 7.694 1 30 biogenic,in-vitro KKEFMP C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OCO)c(O)cc1Cc1c[nH+]c(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085630554 565163036 /nfs/dbraw/zinc/16/30/36/565163036.db2.gz HDRRFGVRXFNQRT-NFPSEPLVSA-N 2 1 601.788 5.844 1 30 biogenic,in-vitro KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000014191794 561737536 /nfs/dbraw/zinc/73/75/36/561737536.db2.gz RJRDIIPUSBRZHK-MGBGTMOVSA-N 2 1 573.568 7.192 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](CC3CC3)CC2)c1 ZINC000014191794 561737537 /nfs/dbraw/zinc/73/75/37/561737537.db2.gz RJRDIIPUSBRZHK-MGBGTMOVSA-N 2 1 573.568 7.192 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCC3)CC2)c1 ZINC000014191796 561737620 /nfs/dbraw/zinc/73/76/20/561737620.db2.gz MAJDKJZESLYDHP-XIFFEERXSA-N 2 1 573.568 7.334 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCC3)CC2)c1 ZINC000014191796 561737622 /nfs/dbraw/zinc/73/76/22/561737622.db2.gz MAJDKJZESLYDHP-XIFFEERXSA-N 2 1 573.568 7.334 1 30 KKEFMP COc1ccc([C@](C#N)(CCCCC[N@H+]2CCc3cc(OC)c(OCC[NH+](C)C)cc3C2)Sc2ccc(C)cc2)cc1OC ZINC000026269341 561776883 /nfs/dbraw/zinc/77/68/83/561776883.db2.gz PVITUUCIOROYKQ-PSXMRANNSA-N 2 1 617.856 7.091 1 30 KKEFMP CC[NH+](CC)CCCCCCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027084209 561835895 /nfs/dbraw/zinc/83/58/95/561835895.db2.gz ORTNCGHUWCNYSF-KTNKZSNCSA-N 2 1 560.104 8.012 1 30 KKEFMP CC[NH+](CC)CCC[C@@H](C)[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027085727 561836337 /nfs/dbraw/zinc/83/63/37/561836337.db2.gz HSYRGALWEJNIRW-FQTXXFOBSA-N 2 1 532.050 7.230 1 30 KKEFMP CCCC[NH2+][C@H](CC)C/[NH+]=C1\C[C@@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086796 561836442 /nfs/dbraw/zinc/83/64/42/561836442.db2.gz VDTAXQXKCJJTLG-HBOOJQJESA-N 2 1 534.022 6.598 1 30 KKEFMP CCCC[NH2+]CCC/[NH+]=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027094816 561837874 /nfs/dbraw/zinc/83/78/74/561837874.db2.gz ZSSLLJOWAOKLSG-NIUAFPNCSA-N 2 1 520.888 6.498 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(C[N@H+]2CCCC[C@@H]2CCO)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027550479 561867907 /nfs/dbraw/zinc/86/79/07/561867907.db2.gz AUQCRJDJIAOZCU-AZDNONFSSA-N 2 1 726.630 8.673 1 30 KKEFMP CC[NH+](CC)CCC[C@H](C)NC(=[NH2+])NC(=O)c1cccc(F)c1CCc1cc(Br)ccc1Cl ZINC000036284659 562053381 /nfs/dbraw/zinc/05/33/81/562053381.db2.gz GDKSAZLODYQUIN-KRWDZBQOSA-N 2 1 539.921 5.582 1 30 KKEFMP CCCCCCCNC(=[NH2+])Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@H+]2CC1CC1)[C@H]3O5 ZINC000038156981 562068499 /nfs/dbraw/zinc/06/84/99/562068499.db2.gz CZMGVJNMEAHBDS-JJVQHPENSA-N 2 1 568.762 5.443 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(C[N@H+]2CCC[C@H](CO)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049902381 562693350 /nfs/dbraw/zinc/69/33/50/562693350.db2.gz IEBPGZDVZLOWFP-XNYSBZOGSA-N 2 1 712.603 8.140 1 30 KKEFMP COc1ccc2c(c1OC(=O)CCCCCCC(=O)Oc1c(OC)ccc3c1[C@@]14CC[N@@H+](C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CC[NH+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000095550166 562759959 /nfs/dbraw/zinc/75/99/59/562759959.db2.gz DGZWWKDGJCYMIG-OQXZIKJGSA-N 2 1 796.958 5.790 1 30 KKEFMP Cc1[nH+]ccn1CCCCOc1ccc(/C=C2\CC/C(=C\c3ccc(OCCCCn4cc[nH+]c4C)cc3)C2=O)cc1 ZINC000095608409 562783505 /nfs/dbraw/zinc/78/35/05/562783505.db2.gz VZRXUBJZTOZFQY-YESHOFFLSA-N 2 1 564.730 7.245 1 30 KKEFMP C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)[C@H](C)CC[NH+]3CCCCC3)cc([C@@H](C)[C@@H](C)CCCCC)cc1OC2(C)C ZINC000169314933 562855759 /nfs/dbraw/zinc/85/57/59/562855759.db2.gz PNZIPFKTILSTEY-IARZGTGTSA-N 2 1 562.839 7.688 1 30 KKEFMP C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)[C@H](C)CC[NH+]3CCCCC3)cc([C@@H](C)[C@@H](C)CCCCC)cc1OC2(C)C ZINC000169314933 562855760 /nfs/dbraw/zinc/85/57/60/562855760.db2.gz PNZIPFKTILSTEY-IARZGTGTSA-N 2 1 562.839 7.688 1 30 KKEFMP CCC[NH+]1C=CC=CC1=C1C=CC(=NC(=O)c2ccc(C(=O)N=C3C=CC(=C4C=CC=C[N@H+]4CCC)C=C3)cc2)C=C1 ZINC000377848838 562896400 /nfs/dbraw/zinc/89/64/00/562896400.db2.gz DESWGSKHXGIWNM-UHFFFAOYSA-N 2 1 554.694 7.200 1 30 KKEFMP CCC[NH+]1C=CC=CC1=C1C=CC(=NC(=O)c2ccc(C(=O)N=C3C=CC(=C4C=CC=C[N@@H+]4CCC)C=C3)cc2)C=C1 ZINC000377848838 562896401 /nfs/dbraw/zinc/89/64/01/562896401.db2.gz DESWGSKHXGIWNM-UHFFFAOYSA-N 2 1 554.694 7.200 1 30 KKEFMP C[N@@H+](Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCC[NH+]4CCC(c5ccccc5)CC4)cc3C2=O)cc1 ZINC000473248038 562905028 /nfs/dbraw/zinc/90/50/28/562905028.db2.gz LFWRLICXQATICR-ACPRRRJJSA-N 2 1 598.831 8.570 1 30 KKEFMP C[N@@H+](Cc1ccccc1)Cc1ccc(/C=C2\CCc3cc(OCCCCC[NH+]4CCN(C(c5ccc(F)cc5)c5ccc(F)cc5)CC4)ccc3C2=O)cc1 ZINC000473249301 562905108 /nfs/dbraw/zinc/90/51/08/562905108.db2.gz UFQHMWJWRXIYJX-ULIXHMOOSA-N 2 1 739.951 9.766 1 30 KKEFMP C=CC[N@@+]12CC[C@H]3[C@@H]1C[C@H]1C(=CCO[C@@H]4[C@H]1[C@@H]3N(c1ccccc1)[C@@H]1OCC=C3C[N@H+]5CC[C@]67c8ccccc8N4[C@H]6[C@H]1[C@H]3C[C@H]57)C2 ZINC000253660847 717166985 /nfs/dbraw/zinc/16/69/85/717166985.db2.gz SQFWNWHBBKLBMR-BFGADDJESA-N 2 1 627.853 5.332 1 30 KKEFMP [NH3+]CCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc(Cl)c(C#CC[NH+]3CCCCC3)cc21 ZINC000002006214 561680353 /nfs/dbraw/zinc/68/03/53/561680353.db2.gz YGVRAWMLGAHWMI-UHFFFAOYSA-N 2 1 564.915 5.325 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCCC3)CC2)c1 ZINC000003987148 561692919 /nfs/dbraw/zinc/69/29/19/561692919.db2.gz UERFBWQPEHZSPN-UUWRZZSWSA-N 2 1 587.595 7.725 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCCC3)CC2)c1 ZINC000003987148 561692921 /nfs/dbraw/zinc/69/29/21/561692921.db2.gz UERFBWQPEHZSPN-UUWRZZSWSA-N 2 1 587.595 7.725 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](Cc3ccccc3)CC2)c1 ZINC000003987152 561692953 /nfs/dbraw/zinc/69/29/53/561692953.db2.gz IDIWZIDMIGABIO-BHVANESWSA-N 2 1 609.601 7.982 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCOCC3)CC2)c1 ZINC000003987147 561692961 /nfs/dbraw/zinc/69/29/61/561692961.db2.gz FUOCNLBPSJDGTJ-UUWRZZSWSA-N 2 1 603.594 6.961 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@@H]3C2CC[NH+](C3CCOCC3)CC2)c1 ZINC000003987147 561692962 /nfs/dbraw/zinc/69/29/62/561692962.db2.gz FUOCNLBPSJDGTJ-UUWRZZSWSA-N 2 1 603.594 6.961 1 30 KKEFMP C[NH+]1CCC([C@@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000014191780 561737543 /nfs/dbraw/zinc/73/75/43/561737543.db2.gz GMWCXTSFJIOEQL-SSEXGKCCSA-N 2 1 533.503 6.412 1 30 KKEFMP C[NH+]1CCC([C@@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000014191780 561737544 /nfs/dbraw/zinc/73/75/44/561737544.db2.gz GMWCXTSFJIOEQL-SSEXGKCCSA-N 2 1 533.503 6.412 1 30 KKEFMP CC[NH+](CC)CCC[C@@H](C)[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027085715 561836140 /nfs/dbraw/zinc/83/61/40/561836140.db2.gz HSYRGALWEJNIRW-QYKUAONMSA-N 2 1 532.050 7.230 1 30 KKEFMP CC[NH+](CC)CCC[C@H](C)[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027085734 561836378 /nfs/dbraw/zinc/83/63/78/561836378.db2.gz HSYRGALWEJNIRW-BQMMVTPUSA-N 2 1 532.050 7.230 1 30 KKEFMP CC[NH+](CC)CCCC[NH+]=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027087834 561836755 /nfs/dbraw/zinc/83/67/55/561836755.db2.gz KUUXXRZDVKLMRD-QURABUFOSA-N 2 1 518.023 6.841 1 30 KKEFMP CCOC(=O)c1c2nc(NC(=O)C[NH+](CC)CC)sc2c(Cl)c2sc(NC(=O)C[NH+](CC)CC)nc21 ZINC000027106849 561840305 /nfs/dbraw/zinc/84/03/05/561840305.db2.gz KGKBOKUHHLWSQP-UHFFFAOYSA-N 2 1 555.126 5.596 1 30 KKEFMP CCCCCCC[NH+](CCCCCCC)CCCN1CC[NH+](CCCNc2cc[nH+]c3cc(Cl)ccc23)CC1 ZINC000038158058 562070030 /nfs/dbraw/zinc/07/00/30/562070030.db2.gz VCWKVINQNPCMNX-UHFFFAOYSA-N 3 1 558.299 7.941 1 30 KKEFMP CN(Cc1ccccc1)Cc1ccc(/C=C2\Cc3ccc(OCCCCN4CCOCC4)cc3C2=O)cc1 ZINC000045358947 562662012 /nfs/dbraw/zinc/66/20/12/562662012.db2.gz KXGKXFKSSKOSEP-MWAVMZGNSA-N 2 1 510.678 5.632 1 30 KKEFMP CC[NH+](CC)CCCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(C[N@@H+](C)Cc3ccccc3)cc1)C2 ZINC000045366306 562662078 /nfs/dbraw/zinc/66/20/78/562662078.db2.gz XZXLYGGNQBZOND-AWSUPERCSA-N 2 1 524.749 7.422 1 30 KKEFMP COc1ccc([C@@](C#N)(CCC[N@H+](CCc2ccc(C)c(OC)c2)CC2=CC(C)(C)[NH2+]C2(C)C)C(C)C)cc1OC ZINC000049793605 562684991 /nfs/dbraw/zinc/68/49/91/562684991.db2.gz OJBLWTBFVWJEGT-PGUFJCEWSA-N 2 1 561.811 6.850 1 30 KKEFMP COc1ccc2c(c1OC(=O)CCCCCCCC(=O)Oc1c(OC)ccc3c1[C@@]14CC[N@@H+](C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CC[NH+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000095550182 562759996 /nfs/dbraw/zinc/75/99/96/562759996.db2.gz XRFQIWFPICZYDD-WVLBPAQXSA-N 2 1 810.985 6.180 1 30 KKEFMP C#CC[N@H+](C)[C@H](C)Cc1ccc(OCCCCCCCCNc2c3ccc(Cl)cc3[nH+]c3c2CCCC3)cc1 ZINC000095586535 562773987 /nfs/dbraw/zinc/77/39/87/562773987.db2.gz NXNSSEKZKUPRMX-AREMUKBSSA-N 2 1 546.199 8.095 1 30 KKEFMP CC[NH+](CCCCCCNC1=CC(=O)C(NCCCCCC[N@H+](CC)Cc2ccc(OC)cc2)=CC1=O)Cc1ccc(OC)cc1 ZINC000101107561 562809209 /nfs/dbraw/zinc/80/92/09/562809209.db2.gz KJZRQUDVRXBXSS-UHFFFAOYSA-N 2 1 632.890 6.267 1 30 KKEFMP c1ccc2c(c1)[nH]c1c2ccnc1[C@@H]1[C@@H]2O[C@@]23CC/C=C\CCCC[N@H+]2CC[C@@H]1[C@@]1(C2)CC/C=C\CCCC[NH2+][C@@H]31 ZINC000102166063 562812771 /nfs/dbraw/zinc/81/27/71/562812771.db2.gz VLWWSOADVQPMJO-ZOSDTVTQSA-N 2 1 550.791 7.258 1 30 KKEFMP C=C[C@]12C=C[C@H](c3cc4c(cc3O)NC3=C(C(=O)OC)C[C@]5(CC)C=CC[NH+]6CC[C@]43[C@@H]65)[N@H+]3CC[C@@]4(c5ccccc5NC(=O)[C@]4(C(=O)OC)C1)[C@@H]32 ZINC000150596028 562846628 /nfs/dbraw/zinc/84/66/28/562846628.db2.gz AXXGCYQJMBDANR-UKBNPBOMSA-N 2 1 700.836 5.238 1 30 KKEFMP O=C1C=C(NCCC[NH2+]CCCNc2cc[nH+]c3cc(Cl)ccc23)C(=O)C=C1NCCC[NH2+]CCCNc1ccnc2cc(Cl)ccc21 ZINC000150600090 562847087 /nfs/dbraw/zinc/84/70/87/562847087.db2.gz IVITUIZBXHPNDJ-UHFFFAOYSA-N 3 1 689.692 5.452 1 30 KKEFMP CCOC(=O)[C@@H]1CCC[N@@H+](CC2CC[NH+](CC[C@@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000169327437 562858090 /nfs/dbraw/zinc/85/80/90/562858090.db2.gz DLNVCYVSPSXJST-UGZFEBEPSA-N 2 1 754.640 8.711 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](CCCCCO)CC2)c1 ZINC000003987154 561692964 /nfs/dbraw/zinc/69/29/64/561692964.db2.gz PAKQKODTRSUOFG-UMSFTDKQSA-N 2 1 605.610 6.945 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCCCC3)CC2)c1 ZINC000014191798 561737604 /nfs/dbraw/zinc/73/76/04/561737604.db2.gz XNQJWPUOMWMKRZ-DHUJRADRSA-N 2 1 601.622 8.115 1 30 KKEFMP N#Cc1cccc(-c2ccc3c(c2)CC[N@H+](CC(=O)Nc2cc(Cl)cc(Cl)c2)[C@H]3C2CC[NH+](C3CCCCC3)CC2)c1 ZINC000014191798 561737606 /nfs/dbraw/zinc/73/76/06/561737606.db2.gz XNQJWPUOMWMKRZ-DHUJRADRSA-N 2 1 601.622 8.115 1 30 KKEFMP CC[NH+](CC)CCCCCCC[NH+]=C1C[C@@H](c2ccc(C(F)(F)F)cc2)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027084203 561835775 /nfs/dbraw/zinc/83/57/75/561835775.db2.gz ORTNCGHUWCNYSF-NJMLIAEBSA-N 2 1 560.104 8.012 1 30 KKEFMP CC[NH+](CC)CCC[C@@H](C)[NH+]=C1C[C@@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027084111 561835847 /nfs/dbraw/zinc/83/58/47/561835847.db2.gz XVEKKCWHXJKEBY-PGSWWORTSA-N 2 1 532.943 7.518 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC(C[N@H+]2CCC[C@@H](CO)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027551925 561868171 /nfs/dbraw/zinc/86/81/71/561868171.db2.gz IEBPGZDVZLOWFP-AVPZYALRSA-N 2 1 712.603 8.140 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@@H+]2CC[C@@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027553657 561868767 /nfs/dbraw/zinc/86/87/67/561868767.db2.gz HLLXSXCPLYJSSX-DKILBFSYSA-N 2 1 670.522 7.255 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@H+]2CC[C@@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000027553657 561868768 /nfs/dbraw/zinc/86/87/68/561868768.db2.gz HLLXSXCPLYJSSX-DKILBFSYSA-N 2 1 670.522 7.255 1 30 KKEFMP OCCC[NH2+]CCN(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C[N@H+](Cc2cccc(F)c2)Cc2cccc(C(F)(F)F)c2)n1 ZINC000027843374 561885288 /nfs/dbraw/zinc/88/52/88/561885288.db2.gz OQRSMMVPVNKANQ-UHFFFAOYSA-N 2 1 662.694 7.435 1 30 KKEFMP OCCC[NH2+]CCN(Cc1cccc(C(F)(F)F)c1)Cc1cccc(C[N@@H+](Cc2cccc(F)c2)Cc2cccc(C(F)(F)F)c2)n1 ZINC000027843374 561885290 /nfs/dbraw/zinc/88/52/90/561885290.db2.gz OQRSMMVPVNKANQ-UHFFFAOYSA-N 2 1 662.694 7.435 1 30 KKEFMP C[C@@H]([NH2+]Cc1ccc(C#Cc2cc(-c3nn(CCC[NH+]4CCOCC4)c4c3CN(S(C)(=O)=O)CC4)ccc2Cl)cc1)c1ccccc1 ZINC000049695509 562670666 /nfs/dbraw/zinc/67/06/66/562670666.db2.gz BBVCFWJIGUDZPJ-MUUNZHRXSA-N 2 1 672.295 5.494 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@@H+]2CC[C@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049902491 562693341 /nfs/dbraw/zinc/69/33/41/562693341.db2.gz HLLXSXCPLYJSSX-ZVYFXHHISA-N 2 1 670.522 7.255 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@H+]2CC[C@H](O)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000049902491 562693342 /nfs/dbraw/zinc/69/33/42/562693342.db2.gz HLLXSXCPLYJSSX-ZVYFXHHISA-N 2 1 670.522 7.255 1 30 KKEFMP COc1ccc2c(c1OCCCCOc1c(OC)ccc3c1[C@@]14CC[N@@H+](C)[C@@H](C3)[C@H]1C=C(OC)C(=O)C4)[C@@]13CC[NH+](C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3 ZINC000082178713 562741771 /nfs/dbraw/zinc/74/17/71/562741771.db2.gz VWNSBGNNWAMKGF-XLASSFDUSA-N 2 1 712.884 5.176 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@@H+]2CC[C@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095558059 562762313 /nfs/dbraw/zinc/76/23/13/562762313.db2.gz KEIDAWJRPFNTCH-JJZSEPQGSA-N 2 1 755.628 8.397 1 30 KKEFMP CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](CC[NH+]1CCC([N@H+]2CC[C@H](OC(=O)NC(C)C)C2)CC1)c1ccc(Cl)c(Cl)c1 ZINC000095558059 562762314 /nfs/dbraw/zinc/76/23/14/562762314.db2.gz KEIDAWJRPFNTCH-JJZSEPQGSA-N 2 1 755.628 8.397 1 30 KKEFMP CCOC(=O)[C@@H]1CCC[N@@H+](CC2CC[NH+](CC[C@H](/C(COCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1 ZINC000095558043 562762345 /nfs/dbraw/zinc/76/23/45/562762345.db2.gz DLNVCYVSPSXJST-YSWMGILZSA-N 2 1 754.640 8.711 1 30 KKEFMP NC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)cc5)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000095597799 562777271 /nfs/dbraw/zinc/77/72/71/562777271.db2.gz YWWJQVWTTIXPRU-UHFFFAOYSA-N 2 1 657.646 5.706 1 30 KKEFMP COc1ccccc1C[NH+](C)CCCCCCNC1=CC(=O)C(NCCCCCC[N@H+](C)Cc2ccccc2OC)=CC1=O ZINC000101109875 562809243 /nfs/dbraw/zinc/80/92/43/562809243.db2.gz MMZMCKHUJWUWHI-UHFFFAOYSA-N 2 1 604.836 5.487 1 30 KKEFMP CC[NH+](CCCCCCNC1=C(F)C(=O)C(NCCCCCC[N@H+](CC)Cc2ccccc2OC)=C(F)C1=O)Cc1ccccc1OC ZINC000150541839 562844243 /nfs/dbraw/zinc/84/42/43/562844243.db2.gz IXPJIDYZLDKESL-UHFFFAOYSA-N 2 1 668.870 6.862 1 30 KKEFMP C#Cc1ccc2[nH]c3c(c2c1)C[N@@H+]1CC(CC)=C[C@@H](C1)C[C@]3(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]23CC[NH+]2C=CC[C@](CC)([C@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC ZINC000169369300 562864689 /nfs/dbraw/zinc/86/46/89/562864689.db2.gz MJNJPLCWFQEWLY-YXRHGRAISA-N 2 1 802.969 5.083 1 30 KKEFMP C#Cc1ccc2[nH]c3c(c2c1)C[NH+]1CC(CC)=C[C@@H](C1)C[C@]3(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]23CC[N@@H+]2C=CC[C@](CC)([C@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC ZINC000169369300 562864690 /nfs/dbraw/zinc/86/46/90/562864690.db2.gz MJNJPLCWFQEWLY-YXRHGRAISA-N 2 1 802.969 5.083 1 30 KKEFMP C#Cc1ccc2[nH]c3c(c2c1)C[NH+]1CC(CC)=C[C@@H](C1)C[C@]3(C(=O)OC)c1cc2c(cc1OC)N(C)[C@@H]1[C@]23CC[N@H+]2C=CC[C@](CC)([C@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC ZINC000169369300 562864691 /nfs/dbraw/zinc/86/46/91/562864691.db2.gz MJNJPLCWFQEWLY-YXRHGRAISA-N 2 1 802.969 5.083 1 30 KKEFMP C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c2c(c1)[C@@H](c1cc(C)cc(C)c1)CCN2 ZINC000085630518 565162839 /nfs/dbraw/zinc/16/28/39/565162839.db2.gz RISHRXKDXAANQK-IKMRSCSMSA-N 2 1 611.827 7.298 1 30 biogenic,in-vitro KKEFMP C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)c(Cc2cc(C)cc(C)c2CCOC)c1 ZINC000085630510 565163080 /nfs/dbraw/zinc/16/30/80/565163080.db2.gz DZLULTVJUAGIOV-WUZNFDRSSA-N 2 1 643.869 6.713 1 30 biogenic,in-vitro KKEFMP C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=C(CO)c1cc(OC)c(O)cc1Cc1c[nH+]c(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085630498 565163107 /nfs/dbraw/zinc/16/31/07/565163107.db2.gz AGRHJXQPUAIBKZ-CIMVZPIYSA-N 2 1 615.815 5.886 1 30 biogenic,in-vitro KKEFMP CC[NH+](CC)CCC[C@H](C)[NH+]=C1C[C@H](c2ccc(Cl)cc2Cl)Cc2[nH]c3ccc(Cl)cc3c(=O)c21 ZINC000027084130 561835786 /nfs/dbraw/zinc/83/57/86/561835786.db2.gz XVEKKCWHXJKEBY-CFJTZCMQSA-N 2 1 532.943 7.518 1 30 KKEFMP CC[NH+](CC)CC(C)(C)C/[NH+]=C1\C[C@@H](c2ccc(Cl)c(Cl)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086171 561836350 /nfs/dbraw/zinc/83/63/50/561836350.db2.gz WPOGBNFWYQLRKL-WTFZCVHDSA-N 2 1 548.942 7.086 1 30 KKEFMP CCCC[NH2+][C@@H](CC)C/[NH+]=C1\C[C@H](c2cccc(C(F)(F)F)c2)Cc2c1c(=O)c1cc(Cl)ccc1n2O ZINC000027086799 561836505 /nfs/dbraw/zinc/83/65/05/561836505.db2.gz VDTAXQXKCJJTLG-RMHZRDKWSA-N 2 1 534.022 6.598 1 30 KKEFMP O=c1c2cc(Cl)ccc2n(O)c2c1/C(=[NH+]/CCC[NH+]1CCCCC1)C[C@@H](c1ccc(Cl)c(Cl)c1)C2 ZINC000027091605 561837347 /nfs/dbraw/zinc/83/73/47/561837347.db2.gz QJPGIDVTIDRRCB-NTMICLKYSA-N 2 1 532.899 6.594 1 30 KKEFMP CS(=O)(=O)O[C@@H](c1ccc(C[NH2+]CCCN2CC[NH+](CCCNc3cc[nH+]c4cc(Cl)ccc34)CC2)cc1)c1cccc(Cl)c1 ZINC000028822340 561966898 /nfs/dbraw/zinc/96/68/98/561966898.db2.gz TTXXRKZONXXSJF-UMSFTDKQSA-N 3 1 670.707 6.207 1 30 KKEFMP CC(C)[NH+]1CCC([C@@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351788 562059212 /nfs/dbraw/zinc/05/92/12/562059212.db2.gz QPKIOUVNRZQJNY-JGCGQSQUSA-N 2 1 561.557 7.190 1 30 KKEFMP CC(C)[NH+]1CCC([C@@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000036351788 562059213 /nfs/dbraw/zinc/05/92/13/562059213.db2.gz QPKIOUVNRZQJNY-JGCGQSQUSA-N 2 1 561.557 7.190 1 30 KKEFMP C[NH2+]C[C@H](CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1ccc(N)[nH+]c1)CCCC(C)C ZINC000085630690 560068217 /nfs/dbraw/zinc/06/82/17/560068217.db2.gz QYSVSRFNXQYTSN-DKUDOZJNSA-N 2 1 537.745 6.123 1 30 biogenic,in-vitro KKEFMP C[NH2+]C[C@H](C)CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)c(Cc2ccccc2)c1 ZINC000085630596 560068240 /nfs/dbraw/zinc/06/82/40/560068240.db2.gz GZMQOUILVNVOAB-DKUDOZJNSA-N 2 1 557.735 5.907 1 30 biogenic,in-vitro KKEFMP CCCCCCC[N@H+]1CC[C@@H](CCCc2ccnc3ccc(OCCN4CC[NH2+]CC4)cc23)[C@@H](CC)C1 ZINC000049605510 562665951 /nfs/dbraw/zinc/66/59/51/562665951.db2.gz FDSDZGANFALLBA-WUFINQPMSA-N 2 1 508.795 6.160 1 30 KKEFMP COc1ccccc1C[NH+]1CCC([C@H]2c3ccc(-c4cccc(C#N)c4)cc3CC[N@@H+]2CC(=O)Nc2cc(Cl)cc(Cl)c2)CC1 ZINC000049780093 562681376 /nfs/dbraw/zinc/68/13/76/562681376.db2.gz KVIOSCVDMHFZSC-QNGWXLTQSA-N 2 1 639.627 7.991 1 30 KKEFMP C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC2=[NH+]CCO2)C[NH2+]1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000064527034 562706765 /nfs/dbraw/zinc/70/67/65/562706765.db2.gz RCZBGEWMFPGPIF-XORNHQRDSA-N 2 1 515.498 5.425 1 30 KKEFMP CNC(=O)N1CCc2c(c(-c3ccc(Cl)c(C#Cc4ccc(C[NH2+]Cc5ccc(Cl)cc5)cc4)c3)nn2CCC[NH+]2CCOCC2)C1 ZINC000095595702 562776774 /nfs/dbraw/zinc/77/67/74/562776774.db2.gz XJGXNXYBRRLEED-UHFFFAOYSA-N 2 1 671.673 5.966 1 30 KKEFMP C#CC[N@@H+]1CCC2=C(C1)c1c(OC(=O)CCC[NH+]3CCCCC3)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000095695981 562788483 /nfs/dbraw/zinc/78/84/83/562788483.db2.gz PZWAMLJMRJINKY-MHZLTWQESA-N 2 1 586.792 7.387 1 30 KKEFMP C#CC[N@H+]1CCC2=C(C1)c1c(OC(=O)CCC[NH+]3CCCCC3)cc([C@@H](C)CCCc3ccc(F)cc3)cc1OC2(C)C ZINC000095695981 562788484 /nfs/dbraw/zinc/78/84/84/562788484.db2.gz PZWAMLJMRJINKY-MHZLTWQESA-N 2 1 586.792 7.387 1 30 KKEFMP Oc1cccc2c3ccnc([C@@H]4[C@@H]5O[C@@]56CC/C=C\CCCC[N@H+]5CC[C@@H]4[C@@]4(C5)CC/C=C\CCCC[NH2+][C@@H]64)c3[nH]c21 ZINC000102167504 562812821 /nfs/dbraw/zinc/81/28/21/562812821.db2.gz QKBZTZVPMNKKGN-QFQJZDFCSA-N 3 1 566.790 6.964 1 30 KKEFMP Cc1ccc(C(=O)/C=C/c2ccc(C(=O)NCCC[N@H+](C)CCCNc3ccnc4cc(Cl)ccc43)cc2)o1 ZINC000103233327 562818441 /nfs/dbraw/zinc/81/84/41/562818441.db2.gz TZUDBSSKNHTKAI-MDWZMJQESA-N 2 1 545.083 6.240 1 30 KKEFMP Cc1ccc(C(=O)/C=C/c2ccc(C(=O)NCCC[N@@H+](C)CCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)o1 ZINC000103233327 562818442 /nfs/dbraw/zinc/81/84/42/562818442.db2.gz TZUDBSSKNHTKAI-MDWZMJQESA-N 2 1 545.083 6.240 1 30 KKEFMP Cc1ccc(C(=O)/C=C/c2ccc(C(=O)NCCC[N@H+](C)CCCNc3cc[nH+]c4cc(Cl)ccc34)cc2)o1 ZINC000103233327 562818443 /nfs/dbraw/zinc/81/84/43/562818443.db2.gz TZUDBSSKNHTKAI-MDWZMJQESA-N 2 1 545.083 6.240 1 30 KKEFMP C[NH+](C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C[N@@H+](C)CCC[C@@]3(c4ccc(F)cc4)OCc4cc(C#N)ccc43)ccc21 ZINC000103245762 562819804 /nfs/dbraw/zinc/81/98/04/562819804.db2.gz PVWATSQEKUHFAQ-RGULYWFUSA-N 2 1 621.772 7.638 1 30 KKEFMP CC[NH+](CC)CCC/N=C(/N=c1\ccn(CCC[NH+](CC)CC)c2cc(Cl)ccc21)c1cccnc1 ZINC000299856620 562891986 /nfs/dbraw/zinc/89/19/86/562891986.db2.gz CYHRTZHCLMILPI-FQVGSEPMSA-N 2 1 509.142 5.501 1 30 KKEFMP N#CNC(=NCCCCCCOc1ccc(Cl)cc1)[NH+]=c1ccn(COC(=O)OCCCCCCCCC[NH3+])cc1 ZINC000377833738 562896214 /nfs/dbraw/zinc/89/62/14/562896214.db2.gz AADBERPRDIDOFO-UHFFFAOYSA-N 2 1 587.165 5.908 1 30 KKEFMP CCOC(=O)C1(c2ccccc2)CC[NH+](CCCCCOc2ccc3c(c2)C(=O)/C(=C/c2ccc(C[N@@H+](C)Cc4ccccc4)cc2)C3)CC1 ZINC000473247153 562904957 /nfs/dbraw/zinc/90/49/57/562904957.db2.gz ALDRVRZUYXXEDQ-DMFHDPHMSA-N 2 1 670.894 8.287 1 30 KKEFMP C[NH2+]C[C@H](CCCCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)c(Cc2cc(C)cc(C)c2)c1)CCCC(C)C ZINC000085630592 565163167 /nfs/dbraw/zinc/16/31/67/565163167.db2.gz LNAMUPWMSKYDBU-RPUYUSIOSA-N 2 1 655.924 8.330 1 30 biogenic,in-vitro KKEFMP C[NH2+]C[C@H](C)C[C@H](CCCO)CCCC(=O)C=C(O)C=Cc1cc(OC)c(O)cc1Cc1c[nH+]c(N)c(Cc2cc(C)cc(C)c2)c1 ZINC000085630545 565163179 /nfs/dbraw/zinc/16/31/79/565163179.db2.gz PAPIQMDEEHASTB-QDRJUFJZSA-N 2 1 643.869 6.523 1 30 biogenic,in-vitro KKEFMP