smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C(C[N+](C)(C)C)N/N=C\c1oc(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)c1[N+](=O)[O-] ZINC000005824202 552510402 /nfs/dbraw/zinc/51/04/02/552510402.db2.gz HDWCNESLFHUFHZ-MBTHVWNTSA-N 1 0 525.582 4.700 40 30 KJEBRO C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NC[C@H]1CCC[N@H+]1CC)c(=O)c1ccccc14 ZINC000008792523 553147704 /nfs/dbraw/zinc/14/77/04/553147704.db2.gz VBZUJQKOZMSTLZ-HXUWFJFHSA-N 1 0 508.622 4.690 40 30 biogenic KJEBRO C=C(C)Cc1c2c3ccnc4c3n(c2ccc1OCC(=O)NC[C@@H]1CCC[N@H+]1CC)c(=O)c1ccccc14 ZINC000008792525 553147752 /nfs/dbraw/zinc/14/77/52/553147752.db2.gz VBZUJQKOZMSTLZ-FQEVSTJZSA-N 1 0 508.622 4.690 40 30 biogenic KJEBRO Cc1ccc(S(=O)(=O)NC2=C([n+]3ccc(CCCc4ccccc4)cc3)C(=O)c3ccccc3C2=O)cc1 ZINC000011851714 553343796 /nfs/dbraw/zinc/34/37/96/553343796.db2.gz LDZDLXMZVYVDGB-UHFFFAOYSA-O 1 0 523.634 4.684 40 30 KJEBRO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@@H+]1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1 ZINC000012883089 553425760 /nfs/dbraw/zinc/42/57/60/553425760.db2.gz LQHLZZKYYXMPRY-YHRZKWCGSA-N 1 0 501.667 4.914 40 30 KJEBRO C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@@H+]1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1 ZINC000012883100 553425746 /nfs/dbraw/zinc/42/57/46/553425746.db2.gz LQHLZZKYYXMPRY-JRMWZFOSSA-N 1 0 501.667 4.914 40 30 KJEBRO C[C@]12CCC[C@]3(CO3)[C@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@@H+]1CCC[C@@H]1C(O)(c1ccccc1)c1ccccc1 ZINC000012883108 553425795 /nfs/dbraw/zinc/42/57/95/553425795.db2.gz LQHLZZKYYXMPRY-OYZBTBPNSA-N 1 0 501.667 4.914 40 30 KJEBRO C=C(C[N+](C)(C)C)N/N=C/c1oc(-c2ccc(OC)c(OC)c2)c(-c2ccc(OC)c(OC)c2)c1[N+](=O)[O-] ZINC000016958084 553585419 /nfs/dbraw/zinc/58/54/19/553585419.db2.gz HDWCNESLFHUFHZ-RWPZCVJISA-N 1 0 525.582 4.700 40 30 KJEBRO Cn1c(-c2ccc(C=NNc3n[n-]c(=S)n3N=Cc3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)c[n+]2ccccc12 ZINC000018127332 553605429 /nfs/dbraw/zinc/60/54/29/553605429.db2.gz MYXAMECHSLWVMV-BEVQKJOZSA-O 1 0 584.713 4.757 40 30 KJEBRO O=C(C[n+]1nc(CNc2ccc(Br)cc2)n2c1CCCCC2)c1ccc(Br)cc1 ZINC000026441530 553818135 /nfs/dbraw/zinc/81/81/35/553818135.db2.gz DAOUAGYECSBXSM-UHFFFAOYSA-N 1 0 519.261 4.917 40 30 KJEBRO O=C(C[n+]1nc(CNc2ccc(Br)cc2)n2c1CCCCC2)c1ccccc1OC(F)F ZINC000026441699 553818168 /nfs/dbraw/zinc/81/81/68/553818168.db2.gz FGNRHNMBRCGXIO-UHFFFAOYSA-N 1 0 506.371 4.756 40 30 KJEBRO C[C@@H]1C[C@@H](OC[C@@H](S)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)CC(C)(C)C1 ZINC000033532821 553962009 /nfs/dbraw/zinc/96/20/09/553962009.db2.gz ZPMAWOUOEWBKPI-JRFVFWCSSA-N 1 0 523.743 4.583 40 30 KJEBRO C[C@@H]1C[C@H](OC[C@@H](S)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)CC(C)(C)C1 ZINC000033532826 553962024 /nfs/dbraw/zinc/96/20/24/553962024.db2.gz ZPMAWOUOEWBKPI-NHTMILBNSA-N 1 0 523.743 4.583 40 30 KJEBRO C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@@H]12 ZINC000036507495 554225048 /nfs/dbraw/zinc/22/50/48/554225048.db2.gz VPSXFBMPWJDTHT-LGYWSLSYSA-N 1 0 526.718 4.542 40 30 KJEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@@H]12 ZINC000036507496 554225014 /nfs/dbraw/zinc/22/50/14/554225014.db2.gz VPSXFBMPWJDTHT-KJULBAGWSA-N 1 0 526.718 4.542 40 30 KJEBRO C=C1CCC[C@@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@H]12 ZINC000036507497 554224988 /nfs/dbraw/zinc/22/49/88/554224988.db2.gz VPSXFBMPWJDTHT-COLZSVSVSA-N 1 0 526.718 4.542 40 30 KJEBRO C=C1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@@H+](CCCN4CCOCC4)Cc4cccc(OC)c4OC)[C@@H]3C[C@H]12 ZINC000036507499 554225003 /nfs/dbraw/zinc/22/50/03/554225003.db2.gz VPSXFBMPWJDTHT-GQINNTFPSA-N 1 0 526.718 4.542 40 30 KJEBRO C=C[C@@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@@H]([NH3+])C(C)C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@@H]2C)[C@H](C)[C@H]1O ZINC000038143489 554265422 /nfs/dbraw/zinc/26/54/22/554265422.db2.gz LLYYNOVSVPBRGV-AOMCZXHESA-N 1 0 564.833 4.504 40 30 KJEBRO C=C[C@@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@@H]([NH3+])C(C)C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@H]1O ZINC000038143490 554265374 /nfs/dbraw/zinc/26/53/74/554265374.db2.gz LLYYNOVSVPBRGV-NJDJHSKTSA-N 1 0 564.833 4.504 40 30 KJEBRO CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@@H](c1ccc(O)cc1)N[C@@H]1C2=C(C)[NH2+]N1c1ccccc1 ZINC000059662872 554421105 /nfs/dbraw/zinc/42/11/05/554421105.db2.gz TYFGCUCVYPVXBR-YLRSQZEOSA-N 1 0 593.680 4.897 40 30 KJEBRO CCOC(=O)[C@@H]1C(=O)C2=C(C3=C(C)[NH2+]N(c4ccccc4)[C@@H]3N[C@@H]2c2ccc(O)cc2)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1 ZINC000059662874 554421014 /nfs/dbraw/zinc/42/10/14/554421014.db2.gz TYFGCUCVYPVXBR-MFNMSPHUSA-N 1 0 593.680 4.897 40 30 KJEBRO CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@@H]1c1ccccc1)[C@@H](c1ccc(O)cc1)N[C@@H]1C2=C(C)[NH2+]N1c1ccccc1 ZINC000059662879 554421077 /nfs/dbraw/zinc/42/10/77/554421077.db2.gz TYFGCUCVYPVXBR-SWKAHMKMSA-N 1 0 593.680 4.897 40 30 KJEBRO CCOC(=O)[C@@H]1C(=O)C2=C(C3=C(C)[NH2+]N(c4ccccc4)[C@@H]3N[C@@H]2c2ccc(O)cc2)[C@@H](C(=O)OCC)[C@H]1c1ccccc1 ZINC000059662883 554421073 /nfs/dbraw/zinc/42/10/73/554421073.db2.gz TYFGCUCVYPVXBR-UWICFKMASA-N 1 0 593.680 4.897 40 30 KJEBRO C[C@@H]1C[C@H](OC[C@H](S)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)CC(C)(C)C1 ZINC000095532710 553702725 /nfs/dbraw/zinc/70/27/25/553702725.db2.gz ZPMAWOUOEWBKPI-YFNKSVMNSA-N 1 0 523.743 4.583 40 30 KJEBRO C[C@H]1C[C@H](OC[C@H](S)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)CC(C)(C)C1 ZINC000095532712 553702761 /nfs/dbraw/zinc/70/27/61/553702761.db2.gz ZPMAWOUOEWBKPI-OEMFJLHTSA-N 1 0 523.743 4.583 40 30 KJEBRO C[C@@H]1C[C@@H](OC[C@H](S)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)CC(C)(C)C1 ZINC000095532715 553702825 /nfs/dbraw/zinc/70/28/25/553702825.db2.gz ZPMAWOUOEWBKPI-GMKZXUHWSA-N 1 0 523.743 4.583 40 30 KJEBRO C[C@H]1C[C@@H](OC[C@H](S)C[NH+]2CCN(CCN3C(=O)c4cccc5cccc(c54)C3=O)CC2)CC(C)(C)C1 ZINC000095532717 553702791 /nfs/dbraw/zinc/70/27/91/553702791.db2.gz ZPMAWOUOEWBKPI-QPTUXGOLSA-N 1 0 523.743 4.583 40 30 KJEBRO O=C(CN1CC[n+]2c(-c3ccc(I)cc3)csc21)c1ccc(I)cc1 ZINC000097965438 553904501 /nfs/dbraw/zinc/90/45/01/553904501.db2.gz FVZFGNQCVDKGSQ-UHFFFAOYSA-N 1 0 573.217 4.508 40 30 KJEBRO O=C(CN1CC[n+]2c(-c3ccc(Br)cc3)csc21)c1ccc(I)cc1 ZINC000097972255 553966429 /nfs/dbraw/zinc/96/64/29/553966429.db2.gz IZNJECNKPYLHQA-UHFFFAOYSA-N 1 0 526.217 4.666 40 30 KJEBRO N#Cc1nc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)oc1N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000101214571 554680740 /nfs/dbraw/zinc/68/07/40/554680740.db2.gz SAJVYIXXCCUCTD-UHFFFAOYSA-N 1 0 553.688 4.909 40 30 KJEBRO Cc1sc(=[N+]2CCCCC2)sc1SC(=N\[O-])/C(=N/O)Sc1sc(=[N+]2CCCCC2)sc1C ZINC000101463521 554779472 /nfs/dbraw/zinc/77/94/72/554779472.db2.gz RATKAODNQMJKOO-BMJUYKDLSA-P 1 0 548.872 4.921 40 30 KJEBRO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CC[NH2+]CC3)[C@@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102192753 1067211927 /nfs/dbraw/zinc/21/19/27/1067211927.db2.gz GBRPKOOENVNLLU-XMMPIXPASA-N 1 0 532.468 4.656 40 30 KJEBRO CCCOc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CC[NH2+]CC3)[C@H]2c2ccc(Cl)c(Cl)c2)cc1 ZINC000102192759 1067211911 /nfs/dbraw/zinc/21/19/11/1067211911.db2.gz GBRPKOOENVNLLU-DEOSSOPVSA-N 1 0 532.468 4.656 40 30 KJEBRO Nn1c(SCC(=O)Nc2c(Cl)cccc2Cl)nnc1-c1cccc[n+]1CC(=O)Nc1c(Cl)cccc1Cl ZINC000102595929 554976805 /nfs/dbraw/zinc/97/68/05/554976805.db2.gz DQGWNXVKFGPYIF-UHFFFAOYSA-O 1 0 598.323 4.930 40 30 KJEBRO N#CCOc1ccccc1C(=O)[C@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2c3ccccc3C=CN12 ZINC000103535253 555435042 /nfs/dbraw/zinc/43/50/42/555435042.db2.gz XUPCNGKJFFMIDV-HQMQMYHNSA-N 1 0 552.590 4.966 40 30 KJEBRO N#CCOc1ccccc1C(=O)[C@H]1[C@@H](C(=O)c2cccnc2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2c3ccccc3C=CN12 ZINC000103535262 555434990 /nfs/dbraw/zinc/43/49/90/555434990.db2.gz XUPCNGKJFFMIDV-KHLUAOTOSA-N 1 0 552.590 4.966 40 30 KJEBRO Cn1c(-c2ccc(C=NNc3n[n-]c(=S)n3N=Cc3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)c[n+]2ccccc12 ZINC000104242494 571377805 /nfs/dbraw/zinc/37/78/05/571377805.db2.gz MYXAMECHSLWVMV-NBDJWBGESA-O 1 0 584.713 4.757 40 30 KJEBRO Cn1c(-c2ccc(C=NNc3n[n-]c(=S)n3N=Cc3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)c[n+]2ccccc12 ZINC000104242504 571377798 /nfs/dbraw/zinc/37/77/98/571377798.db2.gz MYXAMECHSLWVMV-SMVCDFMASA-O 1 0 584.713 4.757 40 30 KJEBRO Cn1c(-c2ccc(C=NNc3n[n-]c(=S)n3N=Cc3ccc(-c4cn5ccccc5[n+]4C)cc3)cc2)c[n+]2ccccc12 ZINC000104242510 571377781 /nfs/dbraw/zinc/37/77/81/571377781.db2.gz MYXAMECHSLWVMV-ZXHXELASSA-O 1 0 584.713 4.757 40 30 KJEBRO C[n+]1c(-c2ccc(/C=N\Nc3n[n-]c(=S)n3/N=C\c3ccc(-c4cn5ccsc5[n+]4C)cc3)cc2)cn2ccsc21 ZINC000104266248 571378119 /nfs/dbraw/zinc/37/81/19/571378119.db2.gz PUIJAUUYEFGTDW-VHUXLRGGSA-O 1 0 596.771 4.880 40 30 KJEBRO C[n+]1c(-c2ccc(/C=N/Nc3n[n-]c(=S)n3/N=C\c3ccc(-c4cn5ccsc5[n+]4C)cc3)cc2)cn2ccsc21 ZINC000104266253 571378074 /nfs/dbraw/zinc/37/80/74/571378074.db2.gz PUIJAUUYEFGTDW-SKBQDIHHSA-O 1 0 596.771 4.880 40 30 KJEBRO C[n+]1c(-c2ccc(/C=N/n3c(=S)[n-]nc3N/N=C\c3ccc(-c4cn5ccsc5[n+]4C)cc3)cc2)cn2ccsc21 ZINC000104266258 571378056 /nfs/dbraw/zinc/37/80/56/571378056.db2.gz PUIJAUUYEFGTDW-CBTGBURPSA-O 1 0 596.771 4.880 40 30 KJEBRO C[n+]1c(-c2ccc(/C=N/Nc3n[n-]c(=S)n3/N=C/c3ccc(-c4cn5ccsc5[n+]4C)cc3)cc2)cn2ccsc21 ZINC000104266262 571378092 /nfs/dbraw/zinc/37/80/92/571378092.db2.gz PUIJAUUYEFGTDW-CMNXJCJSSA-O 1 0 596.771 4.880 40 30 KJEBRO C[C@]12CCC[C@@]3(CO3)[C@@H]1C[C@H]1[C@@H](C2)OC(=O)[C@@H]1C[N@@H+]1CCC[C@H]1C(O)(c1ccccc1)c1ccccc1 ZINC000217492930 1066506203 /nfs/dbraw/zinc/50/62/03/1066506203.db2.gz LQHLZZKYYXMPRY-URZTXAICSA-N 1 0 501.667 4.914 40 30 KJEBRO C=C[C@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@H]([NH3+])C(C)C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@@H]1O ZINC000242548450 572198250 /nfs/dbraw/zinc/19/82/50/572198250.db2.gz LLYYNOVSVPBRGV-AYDHHEBPSA-N 1 0 564.833 4.504 40 30 in-vitro KJEBRO C=C[C@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@H]([NH3+])C(C)C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@H]1O ZINC000242548451 572198222 /nfs/dbraw/zinc/19/82/22/572198222.db2.gz LLYYNOVSVPBRGV-PFCJBGAKSA-N 1 0 564.833 4.504 40 30 KJEBRO C=C[C@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@H]([NH3+])C(C)C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O ZINC000242548452 572198298 /nfs/dbraw/zinc/19/82/98/572198298.db2.gz LLYYNOVSVPBRGV-SZHCHQNFSA-N 1 0 564.833 4.504 40 30 KJEBRO C=C[C@]1(C)C[C@H](OC(=O)CSC(C)(C)CNC(=O)[C@H]([NH3+])C(C)C)[C@]2(C)[C@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@H](C)[C@H]1O ZINC000242548453 572198269 /nfs/dbraw/zinc/19/82/69/572198269.db2.gz LLYYNOVSVPBRGV-ZLNJRVBDSA-N 1 0 564.833 4.504 40 30 in-vitro KJEBRO CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@H](c1ccc(O)cc1)N[C@H]1C2=C(C)[NH2+]N1c1ccccc1 ZINC000254449681 572302758 /nfs/dbraw/zinc/30/27/58/572302758.db2.gz TYFGCUCVYPVXBR-GWNZIREJSA-N 1 0 593.680 4.897 40 30 KJEBRO CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@@H](c1ccc(O)cc1)N[C@@H]1C2=C(C)[NH2+]N1c1ccccc1 ZINC000254449688 572302762 /nfs/dbraw/zinc/30/27/62/572302762.db2.gz TYFGCUCVYPVXBR-KUFKCKEISA-N 1 0 593.680 4.897 40 30 KJEBRO CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@H](c1ccc(O)cc1)N[C@@H]1C2=C(C)[NH2+]N1c1ccccc1 ZINC000254449694 572302764 /nfs/dbraw/zinc/30/27/64/572302764.db2.gz TYFGCUCVYPVXBR-YTSBAIOESA-N 1 0 593.680 4.897 40 30 KJEBRO CCOC(=O)[C@H]1C2=C(C(=O)[C@@H](C(=O)OCC)[C@H]1c1ccccc1)[C@@H](c1ccc(O)cc1)N[C@H]1C2=C(C)[NH2+]N1c1ccccc1 ZINC000254449702 572302728 /nfs/dbraw/zinc/30/27/28/572302728.db2.gz TYFGCUCVYPVXBR-ZNOLEVQNSA-N 1 0 593.680 4.897 40 30 KJEBRO CCc1ccc(C(=O)Nc2cc(CN3CC[NH+](C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1ccn2nccc2n1 ZINC000299754516 572133605 /nfs/dbraw/zinc/13/36/05/572133605.db2.gz BOJRSKLFROTVJW-UHFFFAOYSA-N 1 0 546.597 4.710 40 30 KJEBRO C[NH+](C)CCNc1nc(Nc2c(F)cccc2C(F)(F)F)cc(-c2cccc(OC(F)(F)F)c2)n1 ZINC000328988277 572148244 /nfs/dbraw/zinc/14/82/44/572148244.db2.gz IFTLDCDVSBTAOW-UHFFFAOYSA-N 1 0 503.422 4.761 40 30 KJEBRO C[NH+](C)CCCNc1nc(-c2cccc(OC(F)(F)F)c2)cc(=NNc2c(F)c(F)cc(F)c2F)[nH]1 ZINC000329024919 572149632 /nfs/dbraw/zinc/14/96/32/572149632.db2.gz PDOQVDGZGVBUFA-UHFFFAOYSA-N 1 0 518.437 5.401 40 30 KJEBRO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OCc1ccccc1 ZINC000408959230 1066738372 /nfs/dbraw/zinc/73/83/72/1066738372.db2.gz YVPSGHVTTQPXJY-ARZGBXFFSA-N 1 0 645.757 4.632 40 30 KJEBRO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OCc1ccccc1 ZINC000408959231 1066738266 /nfs/dbraw/zinc/73/82/66/1066738266.db2.gz YVPSGHVTTQPXJY-CEBGIIHXSA-N 1 0 645.757 4.632 40 30 KJEBRO CCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OCc1ccccc1 ZINC000408959232 1066289458 /nfs/dbraw/zinc/28/94/58/1066289458.db2.gz YVPSGHVTTQPXJY-GTUFHIIPSA-N 1 0 645.757 4.632 40 30 KJEBRO CCOc1cc([C@@H]2NC(=O)NC(C)=C2C(=O)OC)ccc1OC[C@@H](O)N[NH+]=Cc1ccc(N(CC)CC)cc1OCc1ccccc1 ZINC000408959233 1066738412 /nfs/dbraw/zinc/73/84/12/1066738412.db2.gz YVPSGHVTTQPXJY-GXVABATESA-N 1 0 645.757 4.632 40 30 KJEBRO CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2N2CC[NH+](C)CC2)S/C1=N\c1ccc(Br)c(Cl)c1 ZINC000409002813 1066765205 /nfs/dbraw/zinc/76/52/05/1066765205.db2.gz BBLCKFZKNWHCFK-UZGKJVJGSA-N 1 0 550.866 4.996 40 30 KJEBRO C[NH2+]Cc1cc(C)nc(SC2=N[C@H](c3cc(OC)c(OC)c(OC)c3)C(C(=O)Nc3ccccc3)=C(C)N2)c1C#N ZINC000409334903 1067051279 /nfs/dbraw/zinc/05/12/79/1067051279.db2.gz JCGRJNAEDHHQSJ-AREMUKBSSA-N 1 0 572.691 4.712 40 30 KJEBRO C[NH2+]Cc1cc(C)nc(SC2=N[C@@H](c3cc(OC)c(OC)c(OC)c3)C(C(=O)Nc3ccccc3)=C(C)N2)c1C#N ZINC000409334909 1067051312 /nfs/dbraw/zinc/05/13/12/1067051312.db2.gz JCGRJNAEDHHQSJ-SANMLTNESA-N 1 0 572.691 4.712 40 30 KJEBRO C[NH2+]Cc1cc(C)nc(SC2=NC(C)=C(C(=O)Nc3ccccc3)[C@@H](c3ccc(OC)cc3OC)N2)c1C#N ZINC000409336696 1067049924 /nfs/dbraw/zinc/04/99/24/1067049924.db2.gz PKFAMTWSFNOKPK-AREMUKBSSA-N 1 0 542.665 4.704 40 30 KJEBRO C[NH2+]Cc1cc(C)nc(SC2=NC(C)=C(C(=O)Nc3ccccc3)[C@H](c3ccc(OC)cc3OC)N2)c1C#N ZINC000409336699 1067050150 /nfs/dbraw/zinc/05/01/50/1067050150.db2.gz PKFAMTWSFNOKPK-SANMLTNESA-N 1 0 542.665 4.704 40 30 KJEBRO CCOC(=O)C1=C(C)NC(Sc2nc(C)cc(C[NH2+]C)c2C#N)=N[C@H]1c1cccc(Cl)c1Cl ZINC000409336777 1067056367 /nfs/dbraw/zinc/05/63/67/1067056367.db2.gz QHEAOFNOOIJYDB-FQEVSTJZSA-N 1 0 504.443 4.918 40 30 KJEBRO CCOC(=O)C1=C(C)NC(Sc2nc(C)cc(C[NH2+]C)c2C#N)=N[C@@H]1c1cccc(Cl)c1Cl ZINC000409336780 1067056306 /nfs/dbraw/zinc/05/63/06/1067056306.db2.gz QHEAOFNOOIJYDB-HXUWFJFHSA-N 1 0 504.443 4.918 40 30 KJEBRO C=C[C@]1(C)C[C@@H](OC(=O)CSC(C)(C)CNC(=O)[C@H]([NH3+])C(C)C)[C@]2(C)[C@@H]3C(=O)CC[C@]3(CC[C@H]2C)[C@@H](C)[C@H]1O ZINC000521824652 1067171414 /nfs/dbraw/zinc/17/14/14/1067171414.db2.gz LLYYNOVSVPBRGV-FCLPWDIESA-N 1 0 564.833 4.504 40 30 KJEBRO COc1ccc(CCN2C[C@H](O)C(C)(C)COCCC[C@H]3C[N@H+](Cc4cccc(C#N)c4)CC[C@H]3CC2=O)cc1 ZINC001534612062 1067200046 /nfs/dbraw/zinc/20/00/46/1067200046.db2.gz DXZMAHMVURZPGV-QMOZSOIISA-N 1 0 547.740 4.664 40 30 KJEBRO CC1(C)COCCC[C@H]2C[N@H+](Cc3cccc(C#N)c3)CC[C@H]2CC(=O)N(Cc2ccccc2)C[C@@H]1O ZINC001534612584 1067200645 /nfs/dbraw/zinc/20/06/45/1067200645.db2.gz ISUAAAHVYSMPCA-AWCRTANDSA-N 1 0 503.687 4.613 40 30 KJEBRO N#Cc1ccnc(N2C(=O)CCC2C(=O)[N+](=C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c2cncc(F)c2)c1 ZINC001560406171 1067205820 /nfs/dbraw/zinc/20/58/20/1067205820.db2.gz KMOAADSMTBUBIM-PZEAAJNHSA-O 1 0 581.962 4.742 40 30 KJEBRO N#Cc1ccnc(N2C(=O)CCC2C(=O)[N+](=C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c2cncc(F)c2)c1 ZINC001560406173 1067206028 /nfs/dbraw/zinc/20/60/28/1067206028.db2.gz KMOAADSMTBUBIM-XDQOUEDFSA-O 1 0 581.962 4.742 40 30 KJEBRO Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1C1=CN(C)C(O)=C([NH+]=C2C=CC(=C3C(=O)N(C)CCN3C)C=C2)N1 ZINC001560411820 1067206277 /nfs/dbraw/zinc/20/62/77/1067206277.db2.gz GGBYOZMNKUDHLY-UHFFFAOYSA-N 1 0 595.749 4.803 40 30 KJEBRO