smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCCC[N@@H+](Cc1c([O-])c(Cl)cc2c3c(c(=O)oc21)CCCC3)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524730032 1069828941 /nfs/dbraw/zinc/82/89/41/1069828941.db2.gz RWHDVPZNMAAEMA-UQBPGWFLSA-N 1 0 503.083 5.134 50 10 KKCARO COCCC[N@@H+](Cc1c([O-])c(Cl)cc2c(C)c(Cc3ccccc3)c(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524730077 1069829101 /nfs/dbraw/zinc/82/91/01/1069829101.db2.gz UWDWHQIBJYUYBQ-PWUYWRBVSA-N 1 0 553.143 6.154 50 10 KKCARO CCN1c2cc(-c3nc4ccccc4o3)ccc2N(c2ccccc2)/C1=C\C=C\c1n(-c2ccccc2)c2ccc(-c3ccc4ccccc4n3)cc2[n+]1CC ZINC000685944573 1070943873 /nfs/dbraw/zinc/94/38/73/1070943873.db2.gz NQTPWQGJVWAXDW-UHFFFAOYSA-N 1 0 727.892 11.494 50 10 KKCARO COc1cccc(Nc2cc(N3CC[NH+](C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000003741827 552412776 /nfs/dbraw/zinc/41/27/76/552412776.db2.gz HHQSBKXCJZZTCX-UHFFFAOYSA-N 1 0 508.622 6.246 50 10 KKCARO Cc1cc(CN2CC[NH+](Cc3cc(C)cc([C@H](C)c4ccccc4)c3O)CC2)c(O)c([C@H](C)c2ccccc2)c1 ZINC000020075899 553676352 /nfs/dbraw/zinc/67/63/52/553676352.db2.gz AASJIJNARSKYDR-VSGBNLITSA-N 1 0 534.744 7.336 50 10 KKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3cccc(Cl)c3C)ccc21 ZINC000020731677 553692202 /nfs/dbraw/zinc/69/22/02/553692202.db2.gz HSIIHFZLUCNZSJ-UHFFFAOYSA-N 1 0 501.184 6.742 50 10 KKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3ccc(C)c(Cl)c3)ccc21 ZINC000020731725 553692236 /nfs/dbraw/zinc/69/22/36/553692236.db2.gz BKXQSFDXZOUBHV-UHFFFAOYSA-N 1 0 501.184 6.742 50 10 KKCARO CCCCCCN1C(=O)/C(=C/c2c(=O)n3cc(C)ccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000097947715 553788309 /nfs/dbraw/zinc/78/83/09/553788309.db2.gz QQCGVVAXVKCAKE-PLRJNAJWSA-N 1 0 561.777 5.107 50 10 KKCARO CC(C)(C)c1cc(C[N@H+](Cc2ccccc2)[C@@H](c2ccccc2)[C@H](O)c2ccccc2)c(O)c(C(C)(C)C)c1 ZINC000036030373 554143012 /nfs/dbraw/zinc/14/30/12/554143012.db2.gz FRMFSZJHVBUNHA-UZNNEEJFSA-N 1 0 521.745 8.464 50 10 KKCARO O=C(CN1CC[NH+](Cc2c(O)ccc3cc(Br)ccc32)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1 ZINC000102990884 555192274 /nfs/dbraw/zinc/19/22/74/555192274.db2.gz PERLKFAFDZVAGY-UHFFFAOYSA-N 1 0 556.810 5.736 50 10 KKCARO CC(C)c1ccc2c(c1)[C@H]([NH+]1CCN(CCO[C@H]3Cc4ccc(F)cc4Sc4ccc(C(C)C)cc43)CC1)Cc1ccc(F)cc1S2 ZINC000153632923 571529406 /nfs/dbraw/zinc/52/94/06/571529406.db2.gz RTLRVSHZJUJWRW-XDSPJLLDSA-N 1 0 670.935 10.043 50 10 KKCARO CCCCCCc1c(C)c2ccc([O-])c(C[N@H+](CCCOC)C[C@@H]3CCC[NH+]4CCCC[C@H]34)c2oc1=O ZINC000524730290 1069831696 /nfs/dbraw/zinc/83/16/96/1069831696.db2.gz DIOSKTGANLGYOC-RBJSKKJNSA-N 1 0 512.735 6.033 50 10 KKCARO COCCC[N@@H+](Cc1cc2c(-c3ccccc3)cc(=O)oc2c(C)c1[O-])C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524731895 1069835222 /nfs/dbraw/zinc/83/52/22/1069835222.db2.gz OEFBWSHUYGXPCS-RBJSKKJNSA-N 1 0 504.671 5.577 50 10 KKCARO COc1ccc(O)c(C[N@@H+]2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@@H]3CCOC3)C2)c1 ZINC000064045043 1071266939 /nfs/dbraw/zinc/26/69/39/1071266939.db2.gz LONMATFBQYRVEY-HSZRJFAPSA-N 1 0 503.620 5.845 50 10 KKCARO COc1cc(Nc2cc(N3CC[NH+](C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc(OC)c1OC ZINC000003741832 552412709 /nfs/dbraw/zinc/41/27/09/552412709.db2.gz JABDERDNUIOTDP-UHFFFAOYSA-N 1 0 568.674 6.263 50 10 KKCARO COc1ccc(Nc2cc(N3CC[NH+](C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741833 552412795 /nfs/dbraw/zinc/41/27/95/552412795.db2.gz WKVRUHVHOCSAIZ-UHFFFAOYSA-N 1 0 508.622 6.246 50 10 KKCARO CCC[NH+]1CCN(c2cc(Nc3cc(OC)c(OC)c(OC)c3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009780059 553307445 /nfs/dbraw/zinc/30/74/45/553307445.db2.gz MHRBVCIWHVSNOW-UHFFFAOYSA-N 1 0 528.609 5.341 50 10 KKCARO COc1ccc(OC)c(-n2c(C)c(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cc2-c2ccccc2)c1 ZINC000016531819 553567328 /nfs/dbraw/zinc/56/73/28/553567328.db2.gz SXAQMJHGOIBBQF-UHFFFAOYSA-N 1 0 509.650 5.864 50 10 KKCARO O=C1/C(=C\c2cccnc2)c2ccc(Cl)cc2N1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000020624996 553680998 /nfs/dbraw/zinc/68/09/98/553680998.db2.gz PTFIYOXMEURNAG-BRPDVVIDSA-N 1 0 521.064 5.987 50 10 KKCARO CCCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3cccc(Cl)c3)ccc21 ZINC000020729667 553691512 /nfs/dbraw/zinc/69/15/12/553691512.db2.gz KFGVVRJRSCKXHE-UHFFFAOYSA-N 1 0 501.184 6.824 50 10 KKCARO CCCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3ccc(F)c(Cl)c3)ccc21 ZINC000020731884 553692220 /nfs/dbraw/zinc/69/22/20/553692220.db2.gz YGDLVTUKJUZWGG-UHFFFAOYSA-N 1 0 519.174 6.963 50 10 KKCARO O=C1/C(=C/c2cccnc2)c2ccc(Cl)cc2N1CN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000096246540 553731591 /nfs/dbraw/zinc/73/15/91/553731591.db2.gz PTFIYOXMEURNAG-ZTKZIYFRSA-N 1 0 521.064 5.987 50 10 KKCARO Cc1ccccc1[C@@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@@H]1CN(C(=O)c1ccccc1)C1CCCCC1 ZINC000034698858 553991920 /nfs/dbraw/zinc/99/19/20/553991920.db2.gz QYHZWLNQVIHIEP-CYTLCNBWSA-N 1 0 509.738 6.752 50 10 KKCARO COc1cccc([C@H]2C[N@H+](Cc3ccc(N(C)C)cc3)C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000034698908 553992100 /nfs/dbraw/zinc/99/21/00/553992100.db2.gz YVSLMKMPIDMTMM-JTSJOTPCSA-N 1 0 517.689 5.914 50 10 KKCARO Cc1cc([C@@H](C)c2ccccc2)c(O)c(CN2CC[NH+](Cc3c(C)c(C)cc([C@@H](C)c4ccccc4)c3O)CC2)c1C ZINC000098005899 554059158 /nfs/dbraw/zinc/05/91/58/554059158.db2.gz JRWAYNHZXPGVGA-KYJUHHDHSA-N 1 0 562.798 7.953 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(/C=C4/Sc5ccccc5N(Cc5ccccc5F)C4=O)cc3)CC2)cc1 ZINC000101640422 554814270 /nfs/dbraw/zinc/81/42/70/554814270.db2.gz MBMIKTIWDPXFJS-KVQDIILNSA-N 1 0 636.793 6.456 50 10 KKCARO CC(C)CN(C[C@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000102096909 554879736 /nfs/dbraw/zinc/87/97/36/554879736.db2.gz IPCRSQAZPRDKIM-PDDLMNHVSA-N 1 0 555.660 6.925 50 10 KKCARO Cc1ccccc1[C@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000105041675 571390255 /nfs/dbraw/zinc/39/02/55/571390255.db2.gz NLBVZZROUGAGQX-UVMMSNCQSA-N 1 0 527.728 6.891 50 10 KKCARO COc1ccc(N2CCN(C(=O)[C@H]3CCC[N@H+](Cc4nc5ccccc5n4-c4ccc(Br)cc4)C3)CC2)cc1 ZINC000248135005 572254852 /nfs/dbraw/zinc/25/48/52/572254852.db2.gz MOOUIGFQQBJAOV-QHCPKHFHSA-N 1 0 588.550 5.357 50 10 KKCARO [O-]c1c(I)cc(I)cc1C[NH2+]CCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000252572013 572263686 /nfs/dbraw/zinc/26/36/86/572263686.db2.gz YTKYCPCGNVXWNB-UHFFFAOYSA-N 1 0 659.272 5.312 50 10 KKCARO CCOC(=O)c1ccc2c(c1)N(CC)C(=CC=C(C=Cc1ccc3ccccc3[n+]1CC)c1nc3ccccc3s1)N2CC ZINC000685944217 1070939823 /nfs/dbraw/zinc/93/98/23/1070939823.db2.gz BWQYCLFJOLTDJH-UHFFFAOYSA-N 1 0 601.796 8.289 50 10 KKCARO Cc1ccc(C)n1-c1ccc(C(=O)N2CCC[N@H+](Cc3ccncc3)[C@H](c3ccccc3)CC(=O)NCC2)cc1 ZINC000257178578 1070973967 /nfs/dbraw/zinc/97/39/67/1070973967.db2.gz BXBYLPLPJOCJAZ-HKBQPEDESA-N 1 0 535.692 5.085 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc4c(c3)nc3n(c4=O)CC/C3=C/c3ccc(OC)c(OCc4ccccc4)c3)CC2)cc1 ZINC000159022458 1071185630 /nfs/dbraw/zinc/18/56/30/1071185630.db2.gz DDFRXZUFXWMXBH-GDWJVWIDSA-N 1 0 685.825 5.879 50 10 KKCARO Cc1ccc(S(=O)(=O)/C(=C/C=C2/N(C)c3ccccc3C2(C)C)c2sc3ccccc3[n+]2C)cc1 ZINC000002897490 552212239 /nfs/dbraw/zinc/21/22/39/552212239.db2.gz WNLBZLKCQJOWJT-UHFFFAOYSA-N 1 0 501.697 6.161 50 10 KKCARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)S/C(=C/c3ccccc3)C2=S)cc1 ZINC000006143096 552544892 /nfs/dbraw/zinc/54/48/92/552544892.db2.gz IJGGGBBSBXIOKB-NJNXFGOHSA-N 1 0 553.750 6.221 50 10 KKCARO O=C1c2ccccc2-c2onc3c2c1c(N1CCc2ccccc21)cc3N1CC[NH+](C2CCCCC2)CC1 ZINC000009612346 553289590 /nfs/dbraw/zinc/28/95/90/553289590.db2.gz FWCSLMGVZTYXAX-UHFFFAOYSA-N 1 0 504.634 6.188 50 10 KKCARO CSc1ccc2c(c1)[C@@H](N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)Cc1ccccc1S2 ZINC000019370791 553614110 /nfs/dbraw/zinc/61/41/10/553614110.db2.gz CJJODPBCSUJPDK-LJAQVGFWSA-N 1 0 508.756 7.564 50 10 KKCARO Cc1cc(CN2CC[NH+](Cc3cc(C)cc([C@@H](C)c4ccccc4)c3O)CC2)c(O)c([C@H](C)c2ccccc2)c1 ZINC000020075893 553676370 /nfs/dbraw/zinc/67/63/70/553676370.db2.gz AASJIJNARSKYDR-HNRBIFIRSA-N 1 0 534.744 7.336 50 10 KKCARO CCCC[C@H](CC)CN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100884290 554508023 /nfs/dbraw/zinc/50/80/23/554508023.db2.gz DHQHBKRQCVCDHT-XCQFTPQJSA-N 1 0 575.804 5.434 50 10 KKCARO O=C1c2ccccc2-c2onc3c2c1c(Nc1ccc2c(c1)OCCO2)cc3N1CC[NH+](C2CCCCC2)CC1 ZINC000101217142 554684483 /nfs/dbraw/zinc/68/44/83/554684483.db2.gz GPWBUZNYIVUHGX-UHFFFAOYSA-N 1 0 536.632 6.009 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)CN3C(=O)/C(=C/c4ccc(Cl)cc4)Sc4ccccc43)CC2)cc1 ZINC000101688655 554830250 /nfs/dbraw/zinc/83/02/50/554830250.db2.gz XIMWVBOEDWICNY-ANYBSYGZSA-N 1 0 577.150 5.157 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)CN3C(=O)/C(=C/c4cccc(Cl)c4)Sc4ccccc43)CC2)cc1 ZINC000102765595 555054736 /nfs/dbraw/zinc/05/47/36/555054736.db2.gz GQWYTYKEEPEOOX-ANYBSYGZSA-N 1 0 577.150 5.157 50 10 KKCARO COc1ccc(N2CCN(C(=O)[C@H]3CCC[N@H+](Cc4nc5ccccc5n4Cc4ccc(Cl)cc4)C3)CC2)cc1 ZINC000248137403 572255054 /nfs/dbraw/zinc/25/50/54/572255054.db2.gz NTUINQMCJJQGSP-VWLOTQADSA-N 1 0 558.126 5.307 50 10 KKCARO COCCC[N@@H+](Cc1c(C)cc2oc(=O)c(Cc3ccccc3)c(C)c2c1[O-])C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524729713 1069826460 /nfs/dbraw/zinc/82/64/60/1069826460.db2.gz GDNFDQQCYDNJBY-LITSAYRRSA-N 1 0 532.725 5.809 50 10 KKCARO CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2=C(/C=C/c1ccc2ccccc2[n+]1C)/C=C/[C@@H]1C=Cc2ccccc2N1C ZINC000685944384 1070940503 /nfs/dbraw/zinc/94/05/03/1070940503.db2.gz GKLBAYJPYOLNHK-MYTKEWQOSA-N 1 0 673.925 10.066 50 10 KKCARO CCn1c(/C=C/C=C2/N(CC)c3cc(Cl)c(Cl)cc3N2c2ccccc2)[n+](CC)c2ccc(Oc3nc4ccccc4s3)cc21 ZINC000685944754 1070945663 /nfs/dbraw/zinc/94/56/63/1070945663.db2.gz VHYKKUANXTXUQK-UHFFFAOYSA-N 1 0 653.659 10.210 50 10 KKCARO CCn1c2cc(Cl)c(Cl)cc2[n+](CC)c1/C=C/C=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC ZINC000003872976 552421070 /nfs/dbraw/zinc/42/10/70/552421070.db2.gz XKWQNWOHLZAFPS-UHFFFAOYSA-N 1 0 525.331 7.803 50 10 in-vitro KKCARO O=[N+]([O-])c1cc([C@H]2[NH2+]C[C@H](c3ccc(Cl)cc3Cl)c3c4ccccc4[nH]c32)ccc1N1CCCC1 ZINC000012554441 553393166 /nfs/dbraw/zinc/39/31/66/553393166.db2.gz ZBLFRDYLSJPRPI-FQRUVTKNSA-N 1 0 507.421 6.808 50 10 KKCARO Cc1oc2ccc(O)c(CN3CC[NH+](Cc4ccccc4)CC3)c2c1C(=O)Nc1cccc(Cl)c1C ZINC000019794048 553616902 /nfs/dbraw/zinc/61/69/02/553616902.db2.gz KWBQOGGOQFQZEE-UHFFFAOYSA-N 1 0 504.030 5.979 50 10 KKCARO COCCC[N@H+](CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(C(C)(C)C)cc1)Cc1ccccc1O ZINC000035842741 554081733 /nfs/dbraw/zinc/08/17/33/554081733.db2.gz KZNNUKAWXZPSJT-UHFFFAOYSA-N 1 0 541.736 6.281 50 10 KKCARO Cc1ccc(CN2C(=O)/C(=C/c3c(=O)n4cccc(C)c4nc3N3CC[NH+](Cc4ccccc4)CC3)SC2=S)cc1 ZINC000100763197 554469101 /nfs/dbraw/zinc/46/91/01/554469101.db2.gz YVBOLTMWBYOHFR-DIBXZPPDSA-N 1 0 581.767 5.035 50 10 KKCARO Cc1ccc(CN2C(=O)/C(=C\c3c(=O)n4cccc(C)c4nc3N3CC[NH+](Cc4ccccc4)CC3)SC2=S)cc1 ZINC000100884433 554508325 /nfs/dbraw/zinc/50/83/25/554508325.db2.gz YVBOLTMWBYOHFR-ZXVVBBHZSA-N 1 0 581.767 5.035 50 10 KKCARO CC1(C)CC(NC=C2C(=O)N(c3nc4ccccc4s3)N=C2CSc2ccc(Cl)cc2)CC(C)(C)[NH2+]1 ZINC000101385965 554750783 /nfs/dbraw/zinc/75/07/83/554750783.db2.gz WSPLQNLBKZPUCV-HMMYKYKNSA-N 1 0 540.158 6.227 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(/C=C4\Sc5ccccc5N(Cc5ccc(F)cc5)C4=O)cc3)CC2)cc1 ZINC000101687048 554829717 /nfs/dbraw/zinc/82/97/17/554829717.db2.gz WSIGAAUNMWMRQF-CKWSZQMZSA-N 1 0 636.793 6.456 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)CN3C(=O)/C(=C/c4ccc(C(F)(F)F)cc4)Sc4ccccc43)CC2)cc1 ZINC000101686959 554829767 /nfs/dbraw/zinc/82/97/67/554829767.db2.gz ZDTSUPPQFMCDGN-ANYBSYGZSA-N 1 0 610.702 5.522 50 10 KKCARO CC(C)CN(C[C@@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000102096905 554879745 /nfs/dbraw/zinc/87/97/45/554879745.db2.gz IPCRSQAZPRDKIM-FREGXXQWSA-N 1 0 555.660 6.925 50 10 KKCARO C[N@H+](CCc1ccccn1)Cc1ccc(N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)c(NC(=O)c2ccc(C(C)(C)C)cc2)c1 ZINC000102769937 555057122 /nfs/dbraw/zinc/05/71/22/555057122.db2.gz DOVOXQLJDQJMHI-PXJZQJOASA-N 1 0 589.784 6.091 50 10 KKCARO COc1ccc(N2CC[NH+](CCc3c[nH]c4ccc(NC(=O)c5c(F)c(F)c(F)c(F)c5F)cc34)CC2)cc1 ZINC000103176342 555327198 /nfs/dbraw/zinc/32/71/98/555327198.db2.gz RGUBHMGNDWBWLC-UHFFFAOYSA-N 1 0 544.524 5.489 50 10 KKCARO COc1ccc(C[N@H+]2C[C@@H](c3cccc(C(F)(F)F)c3)[C@@H](CN(CC(C)C)C(=O)c3ccc(C)cc3)C2)c(O)c1 ZINC000105042614 571390424 /nfs/dbraw/zinc/39/04/24/571390424.db2.gz MLYGPPXWVSMZID-UHSQPCAPSA-N 1 0 554.653 6.742 50 10 KKCARO CCCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000150396120 571476287 /nfs/dbraw/zinc/47/62/87/571476287.db2.gz SVQIBCVSSBRPSK-WJOKGBTCSA-N 1 0 680.271 5.689 50 10 KKCARO CC(C)c1ccc2c(c1)[C@H](OCCN1CC[NH+]([C@@H]3Cc4ccc(F)cc4Sc4ccc(C(C)C)cc43)CC1)Cc1ccc(F)cc1S2 ZINC000153632729 571529523 /nfs/dbraw/zinc/52/95/23/571529523.db2.gz RTLRVSHZJUJWRW-LQFQNGICSA-N 1 0 670.935 10.043 50 10 KKCARO COCC[N@@H+](Cc1c([O-])ccc2c(C)c(Cc3ccccc3)c(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524729112 1069826262 /nfs/dbraw/zinc/82/62/62/1069826262.db2.gz DFIIHXOHEZLPJN-RBJSKKJNSA-N 1 0 504.671 5.111 50 10 KKCARO COCCC[N@@H+](Cc1cc2c(C)c(Cc3ccccc3)c(=O)oc2c(C)c1[O-])C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524729914 1069827979 /nfs/dbraw/zinc/82/79/79/1069827979.db2.gz OEOZUAHTYWQVCC-FREGXXQWSA-N 1 0 532.725 5.809 50 10 KKCARO COCCC[N@@H+](Cc1c(C)cc2oc(=O)cc(-c3ccccc3)c2c1[O-])C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524730639 1069830489 /nfs/dbraw/zinc/83/04/89/1069830489.db2.gz QIGCXNSRTAVUER-RPLLCQBOSA-N 1 0 504.671 5.577 50 10 KKCARO CCCC1=Nc2cc(C(=O)NCCC[NH+]3CCN(c4ccc(OC)cc4)CC3)ccc2Sc2ccccc21 ZINC000009561599 553281337 /nfs/dbraw/zinc/28/13/37/553281337.db2.gz DFBDFOFPIRGWPE-UHFFFAOYSA-N 1 0 528.722 6.023 50 10 KKCARO Cc1cc(C[NH+](Cc2cc(C)cc(C3(C)CCCCC3)c2O)CC(C)C)c(O)c(C2(C)CCCCC2)c1 ZINC000012445133 553366429 /nfs/dbraw/zinc/36/64/29/553366429.db2.gz CBRYBMOQMOCFPQ-UHFFFAOYSA-N 1 0 505.787 8.816 50 10 KKCARO CC(C)(C)CC(C)(C)c1ccc(O)c(CN2CC[NH+](Cc3cc(C(C)(C)CC(C)(C)C)ccc3O)CC2)c1 ZINC000019359948 553613707 /nfs/dbraw/zinc/61/37/07/553613707.db2.gz VIFJFXWZDWEVQJ-UHFFFAOYSA-N 1 0 522.818 7.843 50 10 KKCARO CSc1ccc2c(c1)[C@H](N1CC[NH+](C(c3ccccc3)c3ccccc3)CC1)Cc1ccccc1S2 ZINC000019370794 553614651 /nfs/dbraw/zinc/61/46/51/553614651.db2.gz CJJODPBCSUJPDK-GDLZYMKVSA-N 1 0 508.756 7.564 50 10 KKCARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(C)cc3)SC2=S)cc1 ZINC000097945911 553775410 /nfs/dbraw/zinc/77/54/10/553775410.db2.gz LYQWRIDOBBFKFX-CLCOLTQESA-N 1 0 539.723 5.114 50 10 KKCARO CCN1c2ccccc2S/C1=C\C=C\c1n(-c2ccccc2)c2ccccc2[n+]1Cc1csc(C)n1 ZINC000027987924 553836689 /nfs/dbraw/zinc/83/66/89/553836689.db2.gz DKYLNBGJRGDZIB-UHFFFAOYSA-N 1 0 507.708 7.218 50 10 KKCARO O=C(c1ccco1)N1CCN(c2cc(N3CC[NH+](C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)CC1 ZINC000029749485 553852196 /nfs/dbraw/zinc/85/21/96/553852196.db2.gz VSIMXZVDEJCXJO-UHFFFAOYSA-N 1 0 565.674 5.049 50 10 KKCARO Cc1ccccc1[C@@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000034698816 553991533 /nfs/dbraw/zinc/99/15/33/553991533.db2.gz NLBVZZROUGAGQX-LHXZUMEBSA-N 1 0 527.728 6.891 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(/C=C4/Oc5ccccc5N(Cc5ccc(C)cc5)C4=O)cc3)CC2)cc1 ZINC000102771052 555059341 /nfs/dbraw/zinc/05/93/41/555059341.db2.gz ADPQKFMSJFXJPV-LZBRRTOVSA-N 1 0 616.762 5.912 50 10 KKCARO COc1ccc(N2CC[NH+](CCc3c[nH]c4ccc(NC(=O)CO[C@@H]5C[C@H](C)CC[C@H]5C(C)C)cc34)CC2)cc1 ZINC000103176312 555327176 /nfs/dbraw/zinc/32/71/76/555327176.db2.gz RONPBOMIAGRMJT-HYBKPFBVSA-N 1 0 546.756 5.957 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)CN3C(=O)/C(=C\c4ccc(OC)c(Br)c4)Sc4ccccc43)CC2)cc1 ZINC000150387276 571469968 /nfs/dbraw/zinc/46/99/68/571469968.db2.gz YKRXGHQPEBZQBL-MWAVMZGNSA-N 1 0 651.627 5.275 50 10 KKCARO CC(C)N(C[C@@H]1C[N@H+](Cc2ccccc2O)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000247992878 572251590 /nfs/dbraw/zinc/25/15/90/572251590.db2.gz LEHRNBWLPFTONZ-OZXSUGGESA-N 1 0 514.563 6.317 50 10 KKCARO COc1ccc(N2CCN(C(=O)[C@H]3CCC[N@H+](Cc4nc5ccccc5n4-c4cccc(Br)c4)C3)CC2)cc1 ZINC000248127098 572254623 /nfs/dbraw/zinc/25/46/23/572254623.db2.gz IHROTGCIXZFFKE-QHCPKHFHSA-N 1 0 588.550 5.357 50 10 KKCARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3ccc4ccccc4c3)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000101075049 1069769737 /nfs/dbraw/zinc/76/97/37/1069769737.db2.gz XDMJDBBUEJVPDD-CDZUIXILSA-N 1 0 521.709 5.130 50 10 KKCARO CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2=C(/C=C/c1ccc2ccccc2[n+]1C)/C=C/[C@H]1C=Cc2ccccc2N1C ZINC000685944385 1070942539 /nfs/dbraw/zinc/94/25/39/1070942539.db2.gz GKLBAYJPYOLNHK-UEJGTNMRSA-N 1 0 673.925 10.066 50 10 KKCARO CCN1c2cc(-c3nc4ccccc4o3)ccc2N(c2ccccc2)/C1=C\C=C\c1n(-c2nc3ccccc3s2)c2ccccc2[n+]1C ZINC000685944577 1070943726 /nfs/dbraw/zinc/94/37/26/1070943726.db2.gz OHYMSSQXFOJOFF-UHFFFAOYSA-N 1 0 643.796 9.406 50 10 KKCARO CCN1c2ccccc2S/C1=C\C=C(\C=C\c1sc2ccccc2[n+]1CC)c1nc2ccccc2s1 ZINC000685944441 1070943794 /nfs/dbraw/zinc/94/37/94/1070943794.db2.gz MIWIXDJBISQHMY-UHFFFAOYSA-N 1 0 524.760 8.389 50 10 KKCARO CCn1c(/C=C/C=C2/N(CC)c3cc(-c4nc5ccccc5o4)ccc3N2c2ccccc2)[n+](CC)c2ccc(Cl)cc21 ZINC000685944812 1070946932 /nfs/dbraw/zinc/94/69/32/1070946932.db2.gz ZVWZKYUDVIEHDD-UHFFFAOYSA-N 1 0 587.147 8.963 50 10 KKCARO COc1ccc2c3c(n(CCC4CC[NH+](Cc5ccccc5)CC4)c(=O)c2c1OC)-c1ccccc1C3=O ZINC000604404945 1071271065 /nfs/dbraw/zinc/27/10/65/1071271065.db2.gz JYHWYTVGWDBUOI-UHFFFAOYSA-N 1 0 508.618 5.532 50 10 KKCARO COc1ccc(-c2oc3c(oc(C)cc3=O)c2CC(=O)NC[C@H](c2ccc(N(C)C)cc2)[NH+]2CCCCC2)cc1 ZINC000824692122 1071285298 /nfs/dbraw/zinc/28/52/98/1071285298.db2.gz PCPNHLJOEKUNCR-HHHXNRCGSA-N 1 0 543.664 5.322 50 10 KKCARO CC(C)(C)c1cc(C[N@H+](Cc2ccccc2)[C@H](c2ccccc2)[C@@H](O)c2ccccc2)c(O)c(C(C)(C)C)c1 ZINC000017241717 553590890 /nfs/dbraw/zinc/59/08/90/553590890.db2.gz FRMFSZJHVBUNHA-CWTKIQHKSA-N 1 0 521.745 8.464 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc4c(c3)nc3n(c4=O)CC/C3=C\c3ccc(OC)c(OCc4ccccc4)c3)CC2)cc1 ZINC000097981150 553991847 /nfs/dbraw/zinc/99/18/47/553991847.db2.gz DDFRXZUFXWMXBH-QCKNELIISA-N 1 0 685.825 5.879 50 10 KKCARO Cc1ccccc1[C@H]1C[N@H+](Cc2ccccc2O)C[C@@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000034698851 553991901 /nfs/dbraw/zinc/99/19/01/553991901.db2.gz HSIWFKABJMHFHI-VIZCGCQYSA-N 1 0 500.658 6.530 50 10 KKCARO CC(C)N(C[C@H]1C[N@H+](Cc2ccccc2O)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000034699167 553992313 /nfs/dbraw/zinc/99/23/13/553992313.db2.gz LEHRNBWLPFTONZ-ZEQKJWHPSA-N 1 0 514.563 6.317 50 10 KKCARO Cc1cc([C@H](C)c2ccccc2)c(O)c(CN2CC[NH+](Cc3c(C)c(C)cc([C@@H](C)c4ccccc4)c3O)CC2)c1C ZINC000098005900 554059243 /nfs/dbraw/zinc/05/92/43/554059243.db2.gz JRWAYNHZXPGVGA-RNPORBBMSA-N 1 0 562.798 7.953 50 10 KKCARO CCC(NCCc1c[nH]cn1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(C)cc1 ZINC000100432850 554392400 /nfs/dbraw/zinc/39/24/00/554392400.db2.gz WKOLZLGRWGZEHH-GFMRDNFCSA-N 1 0 502.669 5.319 50 10 KKCARO Cc1ccc(CN2C(=O)/C(=C\c3c(=O)n4cc(C)ccc4nc3N3CC[NH+](Cc4ccccc4)CC3)SC2=S)cc1 ZINC000100884436 554508363 /nfs/dbraw/zinc/50/83/63/554508363.db2.gz DKMVIUSHCPKBBA-OVVQPSECSA-N 1 0 581.767 5.035 50 10 KKCARO O=C(Nc1ccc(N=Nc2ccc([N+](=O)Nc3ccc(NC(=O)c4ccccc4)cc3)cc2)cc1)c1ccccc1 ZINC000368085317 572155629 /nfs/dbraw/zinc/15/56/29/572155629.db2.gz OKZAAFZZQSOANJ-UHFFFAOYSA-O 1 0 541.591 8.044 50 10 KKCARO Cc1ccccc1[C@@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000230155374 572184375 /nfs/dbraw/zinc/18/43/75/572184375.db2.gz NLBVZZROUGAGQX-QPQHGXMVSA-N 1 0 527.728 6.891 50 10 KKCARO COCCC[N@@H+](Cc1c([O-])c(Cl)cc2c(-c3ccccc3)cc(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524731467 1069833797 /nfs/dbraw/zinc/83/37/97/1069833797.db2.gz ZEJLFAVILJAFJO-WXVAWEFUSA-N 1 0 525.089 5.922 50 10 KKCARO CCN(CC)c1ccc(C[NH2+][C@H]2C[C@@H](C(=O)NCCc3ccc4c(c3)OCO4)N(Cc3ccc(Cl)cc3)C2)cc1 ZINC000102437373 1069858216 /nfs/dbraw/zinc/85/82/16/1069858216.db2.gz APIOAAYCNLGMHV-YTMVLYRLSA-N 1 0 563.142 5.007 50 10 KKCARO OCCN1c2cc(-c3nc4ccccc4s3)ccc2N(c2ccccc2)/C1=C\C=C\c1n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc2[n+]1CCO ZINC000685944629 1070944987 /nfs/dbraw/zinc/94/49/87/1070944987.db2.gz XVWYMDUKPJGESL-UHFFFAOYSA-N 1 0 781.987 9.969 50 10 KKCARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccccc3)SC2=S)cc1 ZINC000006511883 552597464 /nfs/dbraw/zinc/59/74/64/552597464.db2.gz VWROMSXJXHXTJX-DAFNUICNSA-N 1 0 553.750 5.586 50 10 KKCARO CCC[NH+]1CCN(c2cc(Nc3cccc(C(=O)OCC)c3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009780051 553307422 /nfs/dbraw/zinc/30/74/22/553307422.db2.gz KBCHXMKREJKVNK-UHFFFAOYSA-N 1 0 510.594 5.492 50 10 KKCARO CCOC(=O)c1c(C[NH+]2CCCCC2)n(-c2ccccc2)c2cc(Br)c([O-])c(C[NH+](C)C)c21 ZINC000020290312 553635042 /nfs/dbraw/zinc/63/50/42/553635042.db2.gz TZBZGAIEKHHODS-UHFFFAOYSA-N 1 0 514.464 5.323 50 10 biogenic KKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3cccc(C(F)(F)F)c3)ccc21 ZINC000020731712 553692205 /nfs/dbraw/zinc/69/22/05/553692205.db2.gz SSJKOKTUFGHANM-UHFFFAOYSA-N 1 0 520.709 6.799 50 10 KKCARO Oc1c(C[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)cc(COCc2ccccc2)c2cccnc12 ZINC000027570038 553834844 /nfs/dbraw/zinc/83/48/44/553834844.db2.gz ZYYMZFFDFDEPFY-UHFFFAOYSA-N 1 0 507.556 5.998 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@H](C)[C@@H]3Sc4ccccc4N(Cc4cccc(Cl)c4)C3=O)CC2)cc1 ZINC000033357412 553948092 /nfs/dbraw/zinc/94/80/92/553948092.db2.gz ZGWZPUIXNXOHQR-DJUQAAIZSA-N 1 0 593.193 5.321 50 10 KKCARO O=S(=O)(c1ccc(Cl)cc1)N(c1ccc(F)cc1)C1CC[NH+](Cc2cc(Cl)ccc2O)CC1 ZINC000034683907 553986414 /nfs/dbraw/zinc/98/64/14/553986414.db2.gz MNKCVBUYJADWGR-UHFFFAOYSA-N 1 0 509.430 5.698 50 10 KKCARO Cc1ccccc1[C@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000034698817 553991471 /nfs/dbraw/zinc/99/14/71/553991471.db2.gz NLBVZZROUGAGQX-YDYNHKSESA-N 1 0 527.728 6.891 50 10 KKCARO CC(C)N(C[C@@H]1C[N@H+](Cc2ccccc2O)C[C@@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000034699166 553992253 /nfs/dbraw/zinc/99/22/53/553992253.db2.gz LEHRNBWLPFTONZ-JYFHCDHNSA-N 1 0 514.563 6.317 50 10 KKCARO Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000100642352 554436674 /nfs/dbraw/zinc/43/66/74/554436674.db2.gz CTUUNUZDDDOSEO-OKRIBVEGSA-N 1 0 581.767 5.288 50 10 KKCARO CC(NC1CC(C)(C)[NH2+]C(C)(C)C1)=C1C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1 ZINC000101385957 554750757 /nfs/dbraw/zinc/75/07/57/554750757.db2.gz MXBYSYLZTJZQGA-JJIBRWJFSA-N 1 0 554.185 6.617 50 10 KKCARO COc1ccc(C[N@@H+]2C[C@@H](CN(CC(C)C)C(=O)c3ccc(C)cc3)[C@@H](c3cccc(C(F)(F)F)c3)C2)c(O)c1 ZINC000102663495 555001261 /nfs/dbraw/zinc/00/12/61/555001261.db2.gz MLYGPPXWVSMZID-LITSAYRRSA-N 1 0 554.653 6.742 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)CN3C(=O)/C(=C\c4ccccc4Cl)Sc4ccccc43)CC2)cc1 ZINC000102774425 555062434 /nfs/dbraw/zinc/06/24/34/555062434.db2.gz TYGIRIMODIKPSB-XHLNEMQHSA-N 1 0 577.150 5.157 50 10 KKCARO CCOC(=CC=c1sc(=Cc2sc(-c3ccccc3)c(-c3ccccc3)[n+]2CC)n(CC)c1=O)C=C1Sc2ccc(C)cc2N1CC ZINC000159952813 571530485 /nfs/dbraw/zinc/53/04/85/571530485.db2.gz PRJLLVXPRYGHBA-UNPPOTTHSA-N 1 0 678.969 9.713 50 10 KKCARO COCCC[N@@H+](Cc1c([O-])ccc2cc(-c3ccc(OC)cc3)c(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524729177 1069826057 /nfs/dbraw/zinc/82/60/57/1069826057.db2.gz HFUAJEGNPHFTCI-RBJSKKJNSA-N 1 0 520.670 5.277 50 10 KKCARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3cccc(Oc4ccccc4)c3)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000102636350 1069861607 /nfs/dbraw/zinc/86/16/07/1069861607.db2.gz UEKHERSYLODPDJ-NHZFLZHXSA-N 1 0 563.746 5.769 50 10 KKCARO CN1c2ccccc2C(C)(C)/C1=C\C=C(\C=C\C1=[N+](C)c2ccccc2C1(C)C)c1nc2ccccc2s1 ZINC000685944199 1070939282 /nfs/dbraw/zinc/93/92/82/1070939282.db2.gz AAIFKMXQQMWDCQ-UHFFFAOYSA-N 1 0 516.734 8.254 50 10 KKCARO CCn1c2cc(-c3nc4ccccc4s3)ccc2[n+](-c2ccccc2)c1C=CC=C1N(c2ccccn2)c2ccc(Cl)cc2N1c1ccccn1 ZINC000685944420 1070943010 /nfs/dbraw/zinc/94/30/10/1070943010.db2.gz JPAIPPKBDBHYTD-UHFFFAOYSA-N 1 0 701.279 10.503 50 10 KKCARO CN(C)c1ccc(/C=C2\CCC[C@@H]3C2=[NH+]N(c2nc(-c4ccccc4)cs2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000004255037 552452586 /nfs/dbraw/zinc/45/25/86/552452586.db2.gz SWAOGJLGEZMPGX-GTODVMOISA-N 1 0 533.745 7.743 50 10 KKCARO CN1c2ccccc2C(C)(C)/C1=C/C=C/C1=[N+](C)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2C1(C)C ZINC000012524067 553383193 /nfs/dbraw/zinc/38/31/93/553383193.db2.gz AGDMGYXXBTUNHW-UHFFFAOYSA-N 1 0 516.665 6.357 50 10 KKCARO Cc1c(CN(C)CC[N@H+](C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)cc(C(C)(C)C)cc1C(C)(C)C ZINC000020247024 553628873 /nfs/dbraw/zinc/62/88/73/553628873.db2.gz RCASTSOEBPOFOS-UHFFFAOYSA-N 1 0 522.862 8.454 50 10 KKCARO COc1cc(C(=O)OCCN2CC[NH+]([C@H]3Cc4ccc(F)cc4Sc4ccc(C(C)C)cc43)CC2)cc(OC)c1OC ZINC000022789216 553750180 /nfs/dbraw/zinc/75/01/80/553750180.db2.gz NITNSLFCGVGFSH-MHZLTWQESA-N 1 0 594.749 6.198 50 10 KKCARO CCn1c2ccc(C(=O)Nc3ccccc3)cc2[n+](CC)c1/C=C/C=C1N(CC)c2cc(Cl)c(Cl)cc2N1CC ZINC000097955904 553834957 /nfs/dbraw/zinc/83/49/57/553834957.db2.gz HNLFPVXJBNGTAX-UHFFFAOYSA-O 1 0 575.564 7.749 50 10 KKCARO CCN1c2cc(-c3nc4ccc5ccccc5c4s3)ccc2S/C1=C\C=C\c1sc2ccc(-c3nc4ccc5ccccc5c4s3)cc2[n+]1CC ZINC000097981023 553991549 /nfs/dbraw/zinc/99/15/49/553991549.db2.gz WJLWJTIJHURTRH-UHFFFAOYSA-N 1 0 732.017 12.555 50 10 KKCARO CCN1c2cc(-c3nc4ccccc4s3)ccc2N(c2ccccc2)/C1=C\C=C/c1n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc2[n+]1CC ZINC000097983138 554007725 /nfs/dbraw/zinc/00/77/25/554007725.db2.gz XSBFPUVILZTRSY-UHFFFAOYSA-N 1 0 749.989 12.024 50 10 KKCARO Cc1cc([C@H](C)c2ccccc2)c(O)c(CN2CC[NH+](Cc3c(C)c(C)cc([C@H](C)c4ccccc4)c3O)CC2)c1C ZINC000098005901 554059556 /nfs/dbraw/zinc/05/95/56/554059556.db2.gz JRWAYNHZXPGVGA-LOYHVIPDSA-N 1 0 562.798 7.953 50 10 KKCARO Cc1ccc(Cc2nc3c(cnn3-c3ccccc3)c(N3CCC[N@H+](Cc4ccccc4O)CC3)n2)cc1 ZINC000035927812 554101145 /nfs/dbraw/zinc/10/11/45/554101145.db2.gz SPDBMDSDUXLOBX-UHFFFAOYSA-N 1 0 504.638 5.133 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(/C=C4/Oc5ccccc5N(Cc5cccc(C)c5)C4=O)cc3)CC2)cc1 ZINC000101506649 554790696 /nfs/dbraw/zinc/79/06/96/554790696.db2.gz SDMJWVZBKJYYIN-LZBRRTOVSA-N 1 0 616.762 5.912 50 10 KKCARO C/C(=C1/C(=O)N(c2nc3ccccc3s2)N=C1CSc1ccc(Cl)cc1)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000150346688 571460535 /nfs/dbraw/zinc/46/05/35/571460535.db2.gz KRABHNCWHQDOBL-IVQJCJPDSA-N 1 0 650.273 8.126 50 10 KKCARO COc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@H+](Cc4nc5ccccc5n4Cc4ccc(Cl)cc4)C3)CC2)cc1 ZINC000248137398 572255146 /nfs/dbraw/zinc/25/51/46/572255146.db2.gz NTUINQMCJJQGSP-RUZDIDTESA-N 1 0 558.126 5.307 50 10 KKCARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3cccc4ccccc43)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000101072163 1069769488 /nfs/dbraw/zinc/76/94/88/1069769488.db2.gz JUPXNGKOFHTKOO-NYDCQLBNSA-N 1 0 521.709 5.130 50 10 KKCARO CCn1c(/C=C/C=C2/N(CC)c3cc(-c4nc5ccccc5s4)ccc3N2c2ccccc2)[n+](CC)c2ccc(Oc3nc4ccccc4s3)cc21 ZINC000685944218 1070939964 /nfs/dbraw/zinc/93/99/64/1070939964.db2.gz CDAFRGTXMLEUNS-UHFFFAOYSA-N 1 0 717.944 11.180 50 10 KKCARO CCN1c2cc(-c3nc4ccccc4o3)ccc2N(c2ccccc2)/C1=C\C=C\c1n(-c2ccccc2)c2ccc(-c3nc4ccccc4o3)cc2[n+]1CC ZINC000685944597 1070944369 /nfs/dbraw/zinc/94/43/69/1070944369.db2.gz DNOQGGPDAFWWOQ-UHFFFAOYSA-N 1 0 717.853 11.087 50 10 KKCARO CCN1c2ccc(C=Cc3ccccc3)cc2SC1=CC(=c1sc(=Cc2sc(-c3ccccc3)c(-c3ccccc3)[n+]2CC)n(CC)c1=O)c1ccccc1 ZINC000162636333 1070985158 /nfs/dbraw/zinc/98/51/58/1070985158.db2.gz OPWWRGCGDTXENT-PEGVKWEZSA-N 1 0 773.085 12.182 50 10 KKCARO Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc2c(CCCOc3cccc4ccccc43)c(C)n(CC[NH+]3CCOCC3)c21 ZINC001501061112 1072922805 /nfs/dbraw/zinc/92/28/05/1072922805.db2.gz OYLNBKAUYSJSCW-UHFFFAOYSA-N 1 0 820.073 6.663 50 10 KKCARO CN(C)c1ccc(/C=C2\CCC[C@H]3C2=[NH+]N(c2nc(-c4ccccc4)cs2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000004255027 552452625 /nfs/dbraw/zinc/45/26/25/552452625.db2.gz SWAOGJLGEZMPGX-JQFXWYHNSA-N 1 0 533.745 7.743 50 10 KKCARO CCOC(=O)c1cc(N2CC[NH+]([C@@H]3Cc4ccccc4Sc4ccc(SC)cc43)CC2)c2c(Cl)cc(Cl)cc2n1 ZINC000008385776 552991325 /nfs/dbraw/zinc/99/13/25/552991325.db2.gz ZFXNOKRUMIVUTC-AREMUKBSSA-N 1 0 610.632 8.011 50 10 KKCARO O=C1c2ccccc2-c2onc3c2c1c(Nc1ccc2c(c1)OCO2)cc3N1CC[NH+](C2CCCCC2)CC1 ZINC000009780002 553307466 /nfs/dbraw/zinc/30/74/66/553307466.db2.gz GKEVFAPOGOIJFI-UHFFFAOYSA-N 1 0 522.605 5.966 50 10 KKCARO O=S(=O)([N-]c1ccccn1)c1ccc(/N=N/c2ccc(NCCCN3CCOCC3)c3ccccc23)cc1 ZINC000097943420 553768572 /nfs/dbraw/zinc/76/85/72/553768572.db2.gz QZAYAWBNHDWLNL-QNEJGDQOSA-N 1 0 530.654 5.585 50 10 KKCARO CCc1ccc(/C=C2\Sc3ccccc3N(CC(=O)NCCC[NH+]3CCN(c4ccc(OC)cc4)CC3)C2=O)cc1 ZINC000101630098 554811491 /nfs/dbraw/zinc/81/14/91/554811491.db2.gz DLUXBIWFXCOOCL-SXBRIOAWSA-N 1 0 570.759 5.066 50 10 KKCARO COc1ccc(C[N@@H+]2C[C@@H](CN(CC(C)C)C(=O)c3ccc(C)cc3)[C@H](c3cccc(C(F)(F)F)c3)C2)c(O)c1 ZINC000105042616 571390391 /nfs/dbraw/zinc/39/03/91/571390391.db2.gz MLYGPPXWVSMZID-WNJJXGMVSA-N 1 0 554.653 6.742 50 10 KKCARO CC(C)(C)CC(C)(C)c1cc(C[NH+]2CCN(c3ccccc3)CC2)c([O-])c(C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000106970619 571418794 /nfs/dbraw/zinc/41/87/94/571418794.db2.gz YZZODXBOABVLTI-UHFFFAOYSA-N 1 0 554.823 6.750 50 10 KKCARO CC(=O)OCCn1c2cc(Cl)c(Cl)cc2[n+](CCOC(C)=O)c1/C=C/C=C1N(CCOC(C)=O)c2cc(Cl)c(Cl)cc2N1CCOC(C)=O ZINC000150412684 571484593 /nfs/dbraw/zinc/48/45/93/571484593.db2.gz VYNMNXJRZOPMTO-UHFFFAOYSA-N 1 0 757.475 5.976 50 10 KKCARO COc1cc2c(c(Oc3c([O-])c4c(cc3OC)CC[NH+](C)[C@H]4CC(C)C)c1O)[C@H](CC(C)C)[N@H+](C)CC2 ZINC000245239408 572213085 /nfs/dbraw/zinc/21/30/85/572213085.db2.gz IPLGVBFSYLBXEF-VXKWHMMOSA-N 1 0 512.691 6.058 50 10 KKCARO CC(C)CN(C[C@@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245343220 572237745 /nfs/dbraw/zinc/23/77/45/572237745.db2.gz IPCRSQAZPRDKIM-YZNIXAGQSA-N 1 0 555.660 6.925 50 10 KKCARO CC[C@@H]1CCCC[NH+]1Cc1c([O-])c(C[N@H+]2CCCC[C@H]2CC)c([O-])c2c(=O)cc(-c3ccccc3)oc12 ZINC000251619849 572259523 /nfs/dbraw/zinc/25/95/23/572259523.db2.gz DYXAVASMACJLPD-DHIUTWEWSA-N 1 0 504.671 6.400 50 10 KKCARO CCN1c2ccc(C=Cc3ccccc3)cc2SC1=CC(=c1sc(=Cc2sc(-c3ccccc3)c(-c3ccccc3)[n+]2CC)n(CC)c1=O)c1ccccc1 ZINC000886010540 1071314817 /nfs/dbraw/zinc/31/48/17/1071314817.db2.gz OPWWRGCGDTXENT-PWIXSVDXSA-N 1 0 773.085 12.182 50 10 KKCARO CN(C)c1ccc([C@@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000002667840 552151964 /nfs/dbraw/zinc/15/19/64/552151964.db2.gz QJUUPWYDHZUNDY-LJAQVGFWSA-N 1 0 500.731 6.360 50 10 KKCARO CCN1c2ccccc2S/C1=C\C(C)=C\c1sc2ccc(/C=C/c3ccc(OC)cc3)cc2[n+]1CC ZINC000003214012 552306314 /nfs/dbraw/zinc/30/63/14/552306314.db2.gz PXMNAMLGRUILRI-VAWYXSNFSA-N 1 0 511.736 8.265 50 10 KKCARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)S/C(=C/c3ccc(OC)cc3)C2=S)cc1 ZINC000006143092 552544801 /nfs/dbraw/zinc/54/48/01/552544801.db2.gz XHCFDKWXERFUAI-LYBHJNIJSA-N 1 0 555.722 5.450 50 10 KKCARO Cc1ccc(C)c(Nc2cc(N3CC[NH+](C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000009612317 553289583 /nfs/dbraw/zinc/28/95/83/553289583.db2.gz XJFNJAOGMUIPPK-UHFFFAOYSA-N 1 0 506.650 6.854 50 10 KKCARO COc1cc2c(c(OC)c1OC)-c1ccc(NCCc3ccc(F)cc3)c(=O)cc1[C@@H]([N@H+](C)Cc1ccccc1O)CC2 ZINC000070670209 553600970 /nfs/dbraw/zinc/60/09/70/553600970.db2.gz FWQHBCFALBURAG-LJAQVGFWSA-N 1 0 584.688 6.358 50 10 biogenic KKCARO Cc1cc(CN2CC[NH+](Cc3cc(C)cc(C4(C)CCCCC4)c3O)CC2)c(O)c(C2(C)CCCCC2)c1 ZINC000019848949 553623911 /nfs/dbraw/zinc/62/39/11/553623911.db2.gz DKHGGZCJZYXXPW-UHFFFAOYSA-N 1 0 518.786 7.476 50 10 KKCARO Cc1ccccc1N1C(=O)C(=CNC2CC[NH+](Cc3ccccc3)CC2)C(=O)N(c2ccccc2C)C1=S ZINC000020025761 553663518 /nfs/dbraw/zinc/66/35/18/553663518.db2.gz HXPXHBDQGRPNTH-UHFFFAOYSA-N 1 0 524.690 5.106 50 10 KKCARO CCC(=C\c1sc2ccc(C(=O)OC)cc2[n+]1CC)/C=C1\Sc2ccc(C(=O)OC)cc2N1CC ZINC000085391528 553678814 /nfs/dbraw/zinc/67/88/14/553678814.db2.gz QGFASKMDATYGRT-UHFFFAOYSA-N 1 0 509.673 6.049 50 10 KKCARO COc1cc(C(=O)OCCN2CC[NH+]([C@@H]3Cc4ccc(F)cc4Sc4ccc(C(C)C)cc43)CC2)cc(OC)c1OC ZINC000022789209 553750303 /nfs/dbraw/zinc/75/03/03/553750303.db2.gz NITNSLFCGVGFSH-HHHXNRCGSA-N 1 0 594.749 6.198 50 10 KKCARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1 ZINC000097945917 553775443 /nfs/dbraw/zinc/77/54/43/553775443.db2.gz SQNOSJLIWZRNLV-NKFKGCMQSA-N 1 0 560.141 5.459 50 10 KKCARO COc1ccc(-c2ccc(CCC(=O)N3CCC([NH+]4CCCC4)CC3)n2-c2ccc(SC)cc2)cc1 ZINC000023448518 553781383 /nfs/dbraw/zinc/78/13/83/553781383.db2.gz NAVZSBQRVVSLOP-UHFFFAOYSA-N 1 0 503.712 5.894 50 10 KKCARO CCC(=C\c1sc2cc(Br)ccc2[n+]1CC)/C=C1\Sc2cc(Br)ccc2N1CC ZINC000100557227 554416745 /nfs/dbraw/zinc/41/67/45/554416745.db2.gz JOMZZSRHTUEAAG-UHFFFAOYSA-N 1 0 551.393 8.001 50 10 KKCARO CCOc1ccc(NC(=O)C[C@@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000150396094 571476236 /nfs/dbraw/zinc/47/62/36/571476236.db2.gz GICXVBQCZYRTGT-SSEXGKCCSA-N 1 0 666.244 5.299 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(/C=C4\Sc5ccccc5N(Cc5cc(C)ccc5C)C4=O)cc3)CC2)cc1 ZINC000150446853 571501168 /nfs/dbraw/zinc/50/11/68/571501168.db2.gz BRGXZUFPFDTZBN-UOZKZNBHSA-N 1 0 646.857 6.934 50 10 KKCARO Cc1ccccc1[C@@H]1C[N@H+](Cc2ccccc2O)C[C@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000248073840 572253106 /nfs/dbraw/zinc/25/31/06/572253106.db2.gz HSIWFKABJMHFHI-FREGXXQWSA-N 1 0 500.658 6.530 50 10 KKCARO CCCCc1cc(=O)oc2c1cc(Cl)c([O-])c2C[N@H+](CCCOC)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524730553 1069830682 /nfs/dbraw/zinc/83/06/82/1069830682.db2.gz NDSOYYWKCKOYEC-SQJMNOBHSA-N 1 0 505.099 5.598 50 10 KKCARO CCCCn1c2cccc3cccc(c23)c1=CC=C(C=Cc1n(CC)c2ccc(C(=O)OCC)cc2[n+]1CC)c1nc2ccccc2s1 ZINC000685944304 1070941272 /nfs/dbraw/zinc/94/12/72/1070941272.db2.gz JFQPRANAUYWXBE-UHFFFAOYSA-N 1 0 653.872 8.959 50 10 KKCARO CCOC(=O)c1ccc2c(c1)N(CC)C(=CC=C(C=Cc1n(CC)c3ccc(C(=O)OCC)cc3[n+]1CC)c1nc3ccccc3o1)N2CC ZINC000685944467 1070941830 /nfs/dbraw/zinc/94/18/30/1070941830.db2.gz PAAYMBAFBUXVNI-UHFFFAOYSA-N 1 0 674.822 7.768 50 10 KKCARO CCn1c(/C=C/C=C2/N(CC)c3cc(-c4nc5ccccc5o4)ccc3N2c2ccccc2)[n+](C)c2cc(Oc3nc4ccccc4s3)ccc21 ZINC000685944453 1070941910 /nfs/dbraw/zinc/94/19/10/1070941910.db2.gz NWSICDSUOIONLN-UHFFFAOYSA-N 1 0 687.849 10.229 50 10 KKCARO COc1ccc(O)c(C[N@@H+]2CCOc3c(cc(-c4csc5ccccc45)cc3O[C@H]3CCOC3)C2)c1 ZINC000064045044 1071267050 /nfs/dbraw/zinc/26/70/50/1071267050.db2.gz LONMATFBQYRVEY-QHCPKHFHSA-N 1 0 503.620 5.845 50 10 KKCARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3ccc(C(C)C)cc3)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000020999129 1072898690 /nfs/dbraw/zinc/89/86/90/1072898690.db2.gz FMGPHCUJOMWPFL-SMCANUKXSA-N 1 0 513.730 5.100 50 10 KKCARO CCN1c2ccc3ccccc3c2SC1=CC=Cc1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CC ZINC000001950521 551735084 /nfs/dbraw/zinc/73/50/84/551735084.db2.gz IWXQOLGOBSGSDG-UHFFFAOYSA-N 1 0 517.743 8.811 50 10 KKCARO CN(C)c1ccc([C@H](c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)[NH+]2CCN(c3ccccn3)CC2)cc1 ZINC000002667839 552152022 /nfs/dbraw/zinc/15/20/22/552152022.db2.gz QJUUPWYDHZUNDY-GDLZYMKVSA-N 1 0 500.731 6.360 50 10 KKCARO CCOC(=O)c1cc(N2CC[NH+]([C@H]3Cc4ccccc4Sc4ccc(SC)cc43)CC2)c2c(Cl)cc(Cl)cc2n1 ZINC000008385778 552991344 /nfs/dbraw/zinc/99/13/44/552991344.db2.gz ZFXNOKRUMIVUTC-SANMLTNESA-N 1 0 610.632 8.011 50 10 KKCARO O=[N+]([O-])c1cc([C@@H]2[NH2+]C[C@@H](c3ccc(Cl)cc3Cl)c3c4ccccc4[nH]c32)ccc1N1CCCC1 ZINC000012554438 553393172 /nfs/dbraw/zinc/39/31/72/553393172.db2.gz ZBLFRDYLSJPRPI-FNZWTVRRSA-N 1 0 507.421 6.808 50 10 KKCARO COc1ccc(NC(=O)c2c(C)oc3ccc(O)c(CN4CC[NH+](Cc5ccccc5)CC4)c32)cc1Cl ZINC000019794040 553616800 /nfs/dbraw/zinc/61/68/00/553616800.db2.gz LSULVCNQIJRSJO-UHFFFAOYSA-N 1 0 520.029 5.679 50 10 KKCARO COC(=O)c1ccccc1Sc1ccccc1N[N+](=O)c1ccccc1Sc1ccccc1C(=O)OC ZINC000097943424 553768671 /nfs/dbraw/zinc/76/86/71/553768671.db2.gz OUXWDWYSDBNGJK-FLWNBWAVSA-N 1 0 530.627 7.488 50 10 KKCARO CCCC[C@H](CC)CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000097946308 553778420 /nfs/dbraw/zinc/77/84/20/553778420.db2.gz DHQHBKRQCVCDHT-RKZIHRPTSA-N 1 0 575.804 5.434 50 10 KKCARO CCCC/N=c1\ccc2c(cc1O)[C@@H]([N@H+](C)Cc1ccccc1O)CCc1cc(OC)c(OC)c(OC)c1-2 ZINC000025073411 553792783 /nfs/dbraw/zinc/79/27/83/553792783.db2.gz XRBZZHNXVCAUGZ-VWLOTQADSA-N 1 0 518.654 5.611 50 10 biogenic KKCARO Cc1ccc2nc(NC3CC(C)(C)[NH2+]C(C)(C)C3)c(/C=C3\SC(=S)N(Cc4ccccc4)C3=O)c(=O)n2c1 ZINC000097957672 553847469 /nfs/dbraw/zinc/84/74/69/553847469.db2.gz CIIOPNBITQWGJX-XKZIYDEJSA-N 1 0 547.750 5.125 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H](C)[C@@H]3Sc4ccccc4N(Cc4cccc(Cl)c4)C3=O)CC2)cc1 ZINC000033357410 553948046 /nfs/dbraw/zinc/94/80/46/553948046.db2.gz ZGWZPUIXNXOHQR-JHOBJCJYSA-N 1 0 593.193 5.321 50 10 KKCARO CC(C)(C)c1cc(C[N@H+](Cc2ccccc2)[C@H](c2ccccc2)[C@H](O)c2ccccc2)c(O)c(C(C)(C)C)c1 ZINC000036030374 554143060 /nfs/dbraw/zinc/14/30/60/554143060.db2.gz FRMFSZJHVBUNHA-ZFEZZJPFSA-N 1 0 521.745 8.464 50 10 KKCARO Cc1ccc(CN2C(=O)/C(=C/c3c(=O)n4cc(C)ccc4nc3N3CC[NH+](Cc4ccccc4)CC3)SC2=S)cc1 ZINC000100763249 554469154 /nfs/dbraw/zinc/46/91/54/554469154.db2.gz DKMVIUSHCPKBBA-IMRQLAEWSA-N 1 0 581.767 5.035 50 10 KKCARO C[NH+](C)CCCNc1cc(N2CCN(CCOc3ccc(Cl)cc3)CC2)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000101432895 554771472 /nfs/dbraw/zinc/77/14/72/554771472.db2.gz XZOSOHOTCTWDRE-UHFFFAOYSA-N 1 0 560.098 5.257 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc4c(c3)N(C)C(=O)/C(=C\c3cccc(C)c3)S4)CC2)cc1 ZINC000102791195 555069062 /nfs/dbraw/zinc/06/90/62/555069062.db2.gz QORCZMIQDJEZEF-MWAVMZGNSA-N 1 0 556.732 5.055 50 10 KKCARO CCN1c2ccc(OC)cc2SC1=CC(=c1sc(=Cc2sc(-c3ccccc3)c(-c3ccccc3)[n+]2CC)n(CC)c1=O)c1ccccc1 ZINC000160954283 1069792979 /nfs/dbraw/zinc/79/29/79/1069792979.db2.gz NDDKIPZEVLSXAJ-BPOGBGICSA-N 1 0 700.975 10.020 50 10 KKCARO COCCC[N@@H+](Cc1c([O-])ccc2c(C)c(Cc3ccccc3)c(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524730738 1069831318 /nfs/dbraw/zinc/83/13/18/1069831318.db2.gz VQQKTHAQJRMBKX-ABYGYWHVSA-N 1 0 518.698 5.501 50 10 KKCARO CCn1c(/C=C/C=C2/N(CC)c3cc(-c4nc5ccccc5o4)ccc3N2c2ccccc2)[n+](C)c2cc(Oc3nc4ccccc4o3)ccc21 ZINC000685944209 1070939784 /nfs/dbraw/zinc/93/97/84/1070939784.db2.gz AZFQZYBQVKKJGL-UHFFFAOYSA-N 1 0 671.781 9.760 50 10 KKCARO CCC(=C\c1sc2c3ccoc3c(OC)cc2[n+]1CCO)/C=C1\Sc2c3ccoc3c(OC)cc2N1CCO ZINC000104919973 1071054495 /nfs/dbraw/zinc/05/44/95/1071054495.db2.gz DZQDYLBFZIXKEG-UHFFFAOYSA-N 1 0 565.693 5.930 50 10 KKCARO CCC(=C\c1sc2cc(OC)c3occc3c2[n+]1CCO)/C=C1\Sc2cc(OC)c3ccoc3c2N1CCO ZINC000110259166 1071157881 /nfs/dbraw/zinc/15/78/81/1071157881.db2.gz ZYEZLAFUAUEIRW-UHFFFAOYSA-N 1 0 565.693 5.930 50 10 KKCARO CCN1c2ccc(C=O)cc2N(C)/C1=C\C=C\c1n(-c2ccccc2)c2ccc(-c3nc4ccccc4s3)cc2[n+]1CC ZINC000001804150 551704101 /nfs/dbraw/zinc/70/41/01/551704101.db2.gz AHUSJSRRSJRTIK-UHFFFAOYSA-N 1 0 582.753 7.858 50 10 KKCARO CN(C)c1ccc(/C=C2\CCC[C@H]3C2=[NH+]N(c2nc(-c4ccccc4)cs2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000004255046 552452655 /nfs/dbraw/zinc/45/26/55/552452655.db2.gz SWAOGJLGEZMPGX-HYUBJDBESA-N 1 0 533.745 7.743 50 10 KKCARO CCN1c2cc(Cl)ccc2S/C1=C/C=C1\CCC(/C=C/c2sc3ccc(Cl)cc3[n+]2CC)=C1N(c1ccccc1)c1ccccc1 ZINC000004272036 552455398 /nfs/dbraw/zinc/45/53/98/552455398.db2.gz ODXKVQKYWCBUDK-UHFFFAOYSA-N 1 0 679.762 11.815 50 10 KKCARO CC(C)(c1ccccc1)c1cc(C[NH+]2CCN(c3ccccc3)CC2)c([O-])c(C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000006076882 552527679 /nfs/dbraw/zinc/52/76/79/552527679.db2.gz UTJMXZFNNMBXAV-UHFFFAOYSA-N 1 0 560.786 6.363 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3cc(Nc4ccc(C)c(C)c4)nc4ccccc43)CC2)cc1 ZINC000008814222 553151324 /nfs/dbraw/zinc/15/13/24/553151324.db2.gz UJTZJMMKGYAMMG-UHFFFAOYSA-N 1 0 523.681 5.546 50 10 KKCARO CCCC[C@@H](CC)CN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000097946307 553778427 /nfs/dbraw/zinc/77/84/27/553778427.db2.gz DHQHBKRQCVCDHT-BDPHVXEFSA-N 1 0 575.804 5.434 50 10 KKCARO Cc1ccccc1[C@@H]1C[N@H+](Cc2ccccc2O)C[C@@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000034698850 553991819 /nfs/dbraw/zinc/99/18/19/553991819.db2.gz HSIWFKABJMHFHI-PDDLMNHVSA-N 1 0 500.658 6.530 50 10 KKCARO Cc1cccn2c(=O)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(N3CC[NH+](Cc4ccccc4)CC3)nc12 ZINC000100642354 554436539 /nfs/dbraw/zinc/43/65/39/554436539.db2.gz CTUUNUZDDDOSEO-CPUZRTFYSA-N 1 0 581.767 5.288 50 10 KKCARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1 ZINC000100805467 554474849 /nfs/dbraw/zinc/47/48/49/554474849.db2.gz OWRVECPGFNPHIR-XLNRJJMWSA-N 1 0 546.114 5.069 50 10 KKCARO COC(=O)CC[C@H]1C[N@H+](Cc2c(O)ccc3ccccc32)CC[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000102712758 555017298 /nfs/dbraw/zinc/01/72/98/555017298.db2.gz CESIGJNZFMDTNX-NEKDWFFYSA-N 1 0 555.641 5.530 50 10 KKCARO CCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000150396097 571476224 /nfs/dbraw/zinc/47/62/24/571476224.db2.gz GICXVBQCZYRTGT-PMERELPUSA-N 1 0 666.244 5.299 50 10 KKCARO C[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1N(C)C(=O)c1c(OC)c2c(c(OC)c1N(C)C)OCO2 ZINC000252488429 572261625 /nfs/dbraw/zinc/26/16/25/572261625.db2.gz IRRMFGDVTNGTKO-UHFFFAOYSA-N 1 0 553.659 5.286 50 10 KKCARO COCC[N@@H+](Cc1c([O-])c(Cl)cc2c(-c3ccccc3)cc(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524731465 1069834253 /nfs/dbraw/zinc/83/42/53/1069834253.db2.gz ZDGYITOJBJDIGW-HFZDXXHNSA-N 1 0 511.062 5.532 50 10 KKCARO Cc1ccc(C)n1-c1ccc(C(=O)N2CCC[N@H+](Cc3ccncc3)[C@@H](c3ccccc3)CC(=O)NCC2)cc1 ZINC000257178579 1070973997 /nfs/dbraw/zinc/97/39/97/1070973997.db2.gz BXBYLPLPJOCJAZ-WJOKGBTCSA-N 1 0 535.692 5.085 50 10 KKCARO CN(C)c1ccc([C@H]2C3=C(N=C4N=CNN42)c2ccccc2O[C@@H]3c2ccc(Br)cc2)cc1 ZINC000002915181 552216268 /nfs/dbraw/zinc/21/62/68/552216268.db2.gz SVIMQBZYCZJVES-LOSJGSFVSA-N 1 0 500.400 5.319 50 10 KKCARO COC(=O)c1ccc(Nc2cc(N3CC[NH+](C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741835 552412742 /nfs/dbraw/zinc/41/27/42/552412742.db2.gz MEHKXGDAMQKVMG-UHFFFAOYSA-N 1 0 536.632 6.024 50 10 KKCARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)S/C(=C/c3ccc(OC)cc3)C2=S)cc1 ZINC000006143100 552544918 /nfs/dbraw/zinc/54/49/18/552544918.db2.gz SKFDEXCTPCPJFG-YYADALCUSA-N 1 0 583.776 6.230 50 10 KKCARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccc(OC)cc3)SC2=S)cc1 ZINC000006511880 552597512 /nfs/dbraw/zinc/59/75/12/552597512.db2.gz WQNCDGBJGAFNDT-QLYXXIJNSA-N 1 0 583.776 5.594 50 10 KKCARO CCc1ccccc1Nc1cc(C(=O)NCCC[NH+]2CCN(c3ccc(OC)cc3)CC2)c2ccccc2n1 ZINC000008814239 553151366 /nfs/dbraw/zinc/15/13/66/553151366.db2.gz HALSQUKBBTWYME-UHFFFAOYSA-N 1 0 523.681 5.492 50 10 KKCARO CC(C)(C)c1cc(C[N@H+](Cc2ccccc2)[C@@H](c2ccccc2)[C@@H](O)c2ccccc2)c(O)c(C(C)(C)C)c1 ZINC000017241721 553590989 /nfs/dbraw/zinc/59/09/89/553590989.db2.gz FRMFSZJHVBUNHA-TWJUONSBSA-N 1 0 521.745 8.464 50 10 KKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3cc(Cl)ccc3OC)ccc21 ZINC000020731762 553692212 /nfs/dbraw/zinc/69/22/12/553692212.db2.gz CRRYZFLDPZEVNW-UHFFFAOYSA-N 1 0 517.183 6.442 50 10 KKCARO Cc1ccc(NC(=S)NCC[NH+](CCNC(=S)Nc2ccc(C)cc2C)Cc2ccccc2O)c(C)c1 ZINC000023936681 553787524 /nfs/dbraw/zinc/78/75/24/553787524.db2.gz PPMIWVHAZNMHPR-UHFFFAOYSA-N 1 0 535.783 5.401 50 10 KKCARO Cc1ccccc1[C@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@@H]1CN(C(=O)c1ccccc1)C1CCCCC1 ZINC000034698859 553992083 /nfs/dbraw/zinc/99/20/83/553992083.db2.gz QYHZWLNQVIHIEP-CPBHLAHYSA-N 1 0 509.738 6.752 50 10 KKCARO Cc1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)c(/C=C3\SC(=S)N([C@@H](C)c4ccccc4)C3=O)c(=O)n2c1 ZINC000100762030 554467752 /nfs/dbraw/zinc/46/77/52/554467752.db2.gz DMRQFIZEEYVIHV-HMFVREHESA-N 1 0 581.767 5.288 50 10 KKCARO COc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@H+](Cc4nc5ccccc5n4-c4ccc(Br)cc4)C3)CC2)cc1 ZINC000248134996 572254962 /nfs/dbraw/zinc/25/49/62/572254962.db2.gz MOOUIGFQQBJAOV-HSZRJFAPSA-N 1 0 588.550 5.357 50 10 KKCARO CCOC(=O)c1cccc(Nc2cc(N3CC[NH+](C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)c1 ZINC000003741828 552412801 /nfs/dbraw/zinc/41/28/01/552412801.db2.gz QXXYHKGBBVBLDG-UHFFFAOYSA-N 1 0 550.659 6.414 50 10 KKCARO CN(C)c1ccc(/C=C2\CCC[C@@H]3C2=[NH+]N(c2nc(-c4ccccc4)cs2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000004255017 552452651 /nfs/dbraw/zinc/45/26/51/552452651.db2.gz SWAOGJLGEZMPGX-CPZMPABESA-N 1 0 533.745 7.743 50 10 KKCARO CN(C)c1ccc(/C=C/c2cc(/C=C/c3ccc(N(C)C)cc3)[n+](-c3ccccc3)c3c4c(nn32)CCC4)cc1 ZINC000012524314 553383383 /nfs/dbraw/zinc/38/33/83/553383383.db2.gz GQPSGPDBDFZNGI-UHFFFAOYSA-N 1 0 526.708 6.573 50 10 KKCARO CCCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3ccc(C)c(Cl)c3)ccc21 ZINC000020729671 553691437 /nfs/dbraw/zinc/69/14/37/553691437.db2.gz OGSRTRICMCGZBY-UHFFFAOYSA-N 1 0 515.211 7.132 50 10 KKCARO C(=C/c1sc2ccc3ccccc3c2[n+]1CCOc1ccccc1)\C=C1/Sc2ccc3ccccc3c2N1CCOc1ccccc1 ZINC000097955898 553834941 /nfs/dbraw/zinc/83/49/41/553834941.db2.gz NDMTUQSOVNZZKT-UHFFFAOYSA-N 1 0 649.861 10.120 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H](C)[C@H]3Sc4ccccc4N(Cc4cccc(Cl)c4)C3=O)CC2)cc1 ZINC000033357415 553948028 /nfs/dbraw/zinc/94/80/28/553948028.db2.gz ZGWZPUIXNXOHQR-YUDQIZAISA-N 1 0 593.193 5.321 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)[C@H](C)[C@H]3Sc4ccccc4N(Cc4cccc(Cl)c4)C3=O)CC2)cc1 ZINC000033357417 553948055 /nfs/dbraw/zinc/94/80/55/553948055.db2.gz ZGWZPUIXNXOHQR-WVXBCFDCSA-N 1 0 593.193 5.321 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc(/C=C4/Sc5ccccc5N(Cc5ccc(C)cc5)C4=O)cc3)CC2)cc1 ZINC000101633848 554812123 /nfs/dbraw/zinc/81/21/23/554812123.db2.gz VLJWMOHTHSOGFV-LZBRRTOVSA-N 1 0 632.830 6.626 50 10 KKCARO COc1ccc(C[N@@H+]2C[C@H](CN(CC(C)C)C(=O)c3ccc(C)cc3)[C@@H](c3cccc(C(F)(F)F)c3)C2)c(O)c1 ZINC000102663497 555001228 /nfs/dbraw/zinc/00/12/28/555001228.db2.gz MLYGPPXWVSMZID-GGXMVOPNSA-N 1 0 554.653 6.742 50 10 KKCARO Cc1ccccc1[C@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@H]1CN(C(=O)c1ccccc1)C1CCCCC1 ZINC000245329134 572235561 /nfs/dbraw/zinc/23/55/61/572235561.db2.gz QYHZWLNQVIHIEP-ZQAZVOLISA-N 1 0 509.738 6.752 50 10 KKCARO CC(C)CN(C[C@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000245343219 572237697 /nfs/dbraw/zinc/23/76/97/572237697.db2.gz IPCRSQAZPRDKIM-VIZCGCQYSA-N 1 0 555.660 6.925 50 10 KKCARO COc1ccc(N2CCN(C(=O)[C@@H]3CCC[N@H+](Cc4nc5ccccc5n4-c4cccc(Br)c4)C3)CC2)cc1 ZINC000248127093 572254533 /nfs/dbraw/zinc/25/45/33/572254533.db2.gz IHROTGCIXZFFKE-HSZRJFAPSA-N 1 0 588.550 5.357 50 10 KKCARO COc1cccc([C@@H]2C[N@H+](Cc3ccc(N(C)C)cc3)C[C@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000248155259 572256016 /nfs/dbraw/zinc/25/60/16/572256016.db2.gz YVSLMKMPIDMTMM-DHIFEGFHSA-N 1 0 517.689 5.914 50 10 KKCARO CCN1c2ccc(OC)cc2SC1=CC(=c1sc(=Cc2sc(-c3ccccc3)c(-c3ccccc3)[n+]2CC)n(CC)c1=O)c1ccccc1 ZINC000160954132 1069793022 /nfs/dbraw/zinc/79/30/22/1069793022.db2.gz NDDKIPZEVLSXAJ-FBEPCBMZSA-N 1 0 700.975 10.020 50 10 KKCARO COCC[N@@H+](Cc1c([O-])c(Cl)cc2c(C)c(Cc3ccccc3)c(=O)oc21)C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524729687 1069824834 /nfs/dbraw/zinc/82/48/34/1069824834.db2.gz FBTWTQGHBJQKBD-NEKDWFFYSA-N 1 0 539.116 5.764 50 10 KKCARO COCC[N@@H+](Cc1cc2c(C)c(Cc3ccccc3)c(=O)oc2c(C)c1[O-])C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524729818 1069829488 /nfs/dbraw/zinc/82/94/88/1069829488.db2.gz KJMLANPYRLEICF-ABYGYWHVSA-N 1 0 518.698 5.419 50 10 KKCARO COCC[N@@H+](Cc1c(C)cc2oc(=O)c(Cc3ccccc3)c(C)c2c1[O-])C[C@@H]1CCC[NH+]2CCCC[C@H]12 ZINC000524731808 1069834667 /nfs/dbraw/zinc/83/46/67/1069834667.db2.gz KYAGWBTWNCTHTG-LBNVMWSVSA-N 1 0 518.698 5.419 50 10 KKCARO CCN(CC)c1ccc(CN2C[C@@H]([NH2+]Cc3ccc(OC)c4ccccc34)C[C@H]2C(=O)NCc2cccnc2)cc1 ZINC000102702179 1069864007 /nfs/dbraw/zinc/86/40/07/1069864007.db2.gz SOPATXGEKHVFAR-IUDBTDONSA-N 1 0 551.735 5.139 50 10 KKCARO CCOC(=O)c1ccc2c(c1)N(CC)C(=CC=Cc1n(CC)c3cc(C(=O)OCC)ccc3[n+]1-c1ccccc1)N2c1ccccc1 ZINC000685944404 1070943125 /nfs/dbraw/zinc/94/31/25/1070943125.db2.gz HZOHCNBGAHQBBQ-UHFFFAOYSA-N 1 0 627.765 7.824 50 10 KKCARO O=[N+]([O-])c1cc([C@@H]2[NH2+]C[C@H](c3ccc(Cl)cc3Cl)c3c4ccccc4[nH]c32)ccc1N1CCCC1 ZINC000012554439 553393119 /nfs/dbraw/zinc/39/31/19/553393119.db2.gz ZBLFRDYLSJPRPI-IBVKSMDESA-N 1 0 507.421 6.808 50 10 KKCARO O=[N+]([O-])c1cc([C@H]2[NH2+]C[C@@H](c3ccc(Cl)cc3Cl)c3c4ccccc4[nH]c32)ccc1N1CCCC1 ZINC000012554440 553393214 /nfs/dbraw/zinc/39/32/14/553393214.db2.gz ZBLFRDYLSJPRPI-RXFWQSSRSA-N 1 0 507.421 6.808 50 10 KKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3ccc(OC)c(Cl)c3)ccc21 ZINC000020731657 553692146 /nfs/dbraw/zinc/69/21/46/553692146.db2.gz CYISRVKNZGTCCA-UHFFFAOYSA-N 1 0 517.183 6.442 50 10 KKCARO CCn1c2ccc(S(=O)(=O)C(F)(F)F)cc2[n+](CC)c1/C=C/C=C1\N(CC)c2ccc(S(=O)(=O)C(F)(F)F)cc2N1CC ZINC000097960735 553873334 /nfs/dbraw/zinc/87/33/34/553873334.db2.gz WHYLIAUADLNDCZ-UHFFFAOYSA-N 1 0 651.675 5.777 50 10 KKCARO COc1cccc([C@H]2C[N@H+](Cc3ccc(N(C)C)cc3)C[C@@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000034698909 553991972 /nfs/dbraw/zinc/99/19/72/553991972.db2.gz YVSLMKMPIDMTMM-DLFZDVPBSA-N 1 0 517.689 5.914 50 10 KKCARO CCCC[C@@H](CC)CN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2N2CC[NH+](Cc3ccccc3)CC2)SC1=S ZINC000100884289 554508092 /nfs/dbraw/zinc/50/80/92/554508092.db2.gz DHQHBKRQCVCDHT-SLSCBCEPSA-N 1 0 575.804 5.434 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc4c(c3)N(C)C(=O)/C(=C\c3ccccc3Cl)S4)CC2)cc1 ZINC000101640523 554814285 /nfs/dbraw/zinc/81/42/85/554814285.db2.gz SUUHWCQSWNQATR-XHLNEMQHSA-N 1 0 577.150 5.400 50 10 KKCARO Cc1ccccc1[C@H]1C[N@H+](Cc2ccccc2O)C[C@H]1CN(C(=O)c1ccc(F)cc1)C1CCCCC1 ZINC000105041706 571390159 /nfs/dbraw/zinc/39/01/59/571390159.db2.gz HSIWFKABJMHFHI-YZNIXAGQSA-N 1 0 500.658 6.530 50 10 KKCARO Cc1ccccc1[C@@H]1C[N@H+](Cc2ccc(N(C)C)cc2)C[C@H]1CN(C(=O)c1ccccc1)C1CCCCC1 ZINC000105041714 571390234 /nfs/dbraw/zinc/39/02/34/571390234.db2.gz QYHZWLNQVIHIEP-RYCFQHDISA-N 1 0 509.738 6.752 50 10 KKCARO COc1ccc(N2CC[NH+](CCCN3C(=S)N(c4ccc(OC)c(Cl)c4)C(=O)[C@@H]3CC(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000150396259 571476422 /nfs/dbraw/zinc/47/64/22/571476422.db2.gz FPVSPCDYAOFYDD-NDEPHWFRSA-N 1 0 640.181 5.040 50 10 KKCARO COc1cc(Nc2cc(N3CCN(CCOc4ccc(Cl)cc4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc(OC)c1OC ZINC000150418612 571486708 /nfs/dbraw/zinc/48/67/08/571486708.db2.gz CECITXSEISUPAS-UHFFFAOYSA-N 1 0 641.124 6.663 50 10 KKCARO CC(C)c1ccc2c(c1)[C@H](OCCN1CC[NH+]([C@H]3Cc4ccc(F)cc4Sc4ccc(C(C)C)cc43)CC1)Cc1ccc(F)cc1S2 ZINC000153632817 571529476 /nfs/dbraw/zinc/52/94/76/571529476.db2.gz RTLRVSHZJUJWRW-MPQUPPDSSA-N 1 0 670.935 10.043 50 10 KKCARO CC(C)c1ccc2c(c1)[C@@H](OCCN1CC[NH+]([C@H]3Cc4ccc(F)cc4Sc4ccc(C(C)C)cc43)CC1)Cc1ccc(F)cc1S2 ZINC000153633036 571529543 /nfs/dbraw/zinc/52/95/43/571529543.db2.gz RTLRVSHZJUJWRW-ZPGRZCPFSA-N 1 0 670.935 10.043 50 10 KKCARO CN(C)c1ccc(/C=C/C[NH2+][C@H]2C[C@@H](C(=O)NCCc3ccccc3F)N(Cc3cccc(Cl)c3)C2)cc1 ZINC000102662984 1069861709 /nfs/dbraw/zinc/86/17/09/1069861709.db2.gz PWSGCTYOBQKVMZ-BMDOVCALSA-N 1 0 535.107 5.150 50 10 KKCARO CCn1c(/C=C/C=C2/N(CC)c3cc(-c4nc5ccccc5o4)ccc3N2c2ccccc2)[n+](C)c2ccc(-c3nc4ccccc4o3)cc21 ZINC000685944210 1070939815 /nfs/dbraw/zinc/93/98/15/1070939815.db2.gz BAAZRVBVAQIYMX-UHFFFAOYSA-N 1 0 655.782 9.635 50 10 KKCARO CCn1c(/C=C/C(=C/C=C2/N(CC)c3ccc(S(=O)(=O)C(F)(F)F)cc3N2CC)c2nc3ccccc3s2)[n+](CC)c2ccc(S(=O)(=O)C(F)(F)F)cc21 ZINC000685944326 1070941183 /nfs/dbraw/zinc/94/11/83/1070941183.db2.gz KKDFWTIPPTVQSL-UHFFFAOYSA-N 1 0 810.888 8.470 50 10 KKCARO CCn1c(/C=C/C=C2/N(CC)c3cc(-c4nc5ccccc5o4)ccc3N2c2ccccc2)[n+](C)c2cc(C=O)ccc21 ZINC000685944300 1070941228 /nfs/dbraw/zinc/94/12/28/1070941228.db2.gz BZRKRJZKZJTPRS-UHFFFAOYSA-N 1 0 566.685 7.639 50 10 KKCARO COc1ccc(-c2oc3c(oc(C)cc3=O)c2CC(=O)NC[C@@H](c2ccc(N(C)C)cc2)[NH+]2CCCCC2)cc1 ZINC000824692123 1071285393 /nfs/dbraw/zinc/28/53/93/1071285393.db2.gz PCPNHLJOEKUNCR-MHZLTWQESA-N 1 0 543.664 5.322 50 10 KKCARO CCOc1ccc(Nc2cc(N3CC[NH+](C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741831 552412813 /nfs/dbraw/zinc/41/28/13/552412813.db2.gz ZAXKZPFPODNMKP-UHFFFAOYSA-N 1 0 522.649 6.636 50 10 KKCARO CN(C)c1ccc(Nc2cc(N3CC[NH+](C4CCCCC4)CC3)c3noc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003741834 552412829 /nfs/dbraw/zinc/41/28/29/552412829.db2.gz LWINAZQLHUXHJV-UHFFFAOYSA-N 1 0 521.665 6.304 50 10 KKCARO CC[NH+](CC)CCOC(=O)c1ccc(NC(=O)CCN2C(=O)S/C(=C/c3ccc(OC)cc3)C2=S)cc1 ZINC000006143085 552544851 /nfs/dbraw/zinc/54/48/51/552544851.db2.gz XMVGRIZKOKKLBR-PTGBLXJZSA-N 1 0 541.695 5.060 50 10 KKCARO Cc1oc2ccc(O)c(CN3CC[NH+](Cc4ccccc4)CC3)c2c1C(=O)Nc1cccc(C(F)(F)F)c1 ZINC000019794042 553616875 /nfs/dbraw/zinc/61/68/75/553616875.db2.gz PTQNDXJBEWNYAJ-UHFFFAOYSA-N 1 0 523.555 6.036 50 10 KKCARO CC(C)(C)c1cc(CN2CC[NH+](Cc3cc(C(C)(C)C)cc(C(C)(C)C)c3O)CC2)c(O)c(C(C)(C)C)c1 ZINC000072284167 553646804 /nfs/dbraw/zinc/64/68/04/553646804.db2.gz LAVRPTJDIGXPLJ-UHFFFAOYSA-N 1 0 522.818 7.606 50 10 KKCARO Cc1cc(CN2CC[NH+](Cc3cc(C)cc([C@@H](C)c4ccccc4)c3O)CC2)c(O)c([C@@H](C)c2ccccc2)c1 ZINC000020075889 553676341 /nfs/dbraw/zinc/67/63/41/553676341.db2.gz AASJIJNARSKYDR-NSOVKSMOSA-N 1 0 534.744 7.336 50 10 KKCARO CCCN1CCCc2cc(CN(CCC[NH+](CC)CC)C(=S)Nc3ccc(C(=O)OCC)cc3)ccc21 ZINC000020731700 553692135 /nfs/dbraw/zinc/69/21/35/553692135.db2.gz OQWLHTJSBBJBNO-UHFFFAOYSA-N 1 0 524.775 5.957 50 10 KKCARO Clc1cc(Nc2c3ccccc3[nH+]c3ccccc32)ccc1Oc1ccc2ccccc2c1Br ZINC000042878225 554297099 /nfs/dbraw/zinc/29/70/99/554297099.db2.gz XVWHNMYHZWXSSD-UHFFFAOYSA-N 1 0 525.833 9.493 50 10 KKCARO Cc1ccc2nc(N3CC[NH+](Cc4ccccc4)CC3)c(/C=C3\SC(=S)N([C@H](C)c4ccccc4)C3=O)c(=O)n2c1 ZINC000100762035 554467644 /nfs/dbraw/zinc/46/76/44/554467644.db2.gz DMRQFIZEEYVIHV-NRUOGFOHSA-N 1 0 581.767 5.288 50 10 KKCARO COc1ccc(N2CC[NH+](CCCNC(=O)c3ccc4c(c3)N(Cc3cccc(C)c3)C(=O)/C(=C/c3ccccc3)S4)CC2)cc1 ZINC000102787840 555068345 /nfs/dbraw/zinc/06/83/45/555068345.db2.gz OZNJSWHDZNJELJ-LAKKEJQSSA-N 1 0 632.830 6.626 50 10 KKCARO COc1cccc([C@@H]2C[N@H+](Cc3ccc(N(C)C)cc3)C[C@@H]2CN(CC(C)C)C(=O)c2ccc(F)cc2)c1 ZINC000105042085 571390230 /nfs/dbraw/zinc/39/02/30/571390230.db2.gz YVSLMKMPIDMTMM-JOMNFKBKSA-N 1 0 517.689 5.914 50 10 KKCARO CCCOc1ccc(NC(=O)C[C@H]2C(=O)N(c3ccc(OC)c(Cl)c3)C(=S)N2CCC[NH+]2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000150396123 571476303 /nfs/dbraw/zinc/47/63/03/571476303.db2.gz SVQIBCVSSBRPSK-HKBQPEDESA-N 1 0 680.271 5.689 50 10 KKCARO COc1ccc(N2CC[NH+](CCCN3C(=S)N(c4ccc(OC)c(Cl)c4)C(=O)[C@H]3CC(=O)Nc3ccc(F)cc3)CC2)cc1 ZINC000150396257 571476349 /nfs/dbraw/zinc/47/63/49/571476349.db2.gz FPVSPCDYAOFYDD-MUUNZHRXSA-N 1 0 640.181 5.040 50 10 KKCARO CCN1c2ccc(Oc3nc4ccccc4o3)cc2N(CC)/C1=C\C=C/c1n(-c2ccccc2)c2cc(Cl)c(Cl)cc2[n+]1CC ZINC000150552264 571520798 /nfs/dbraw/zinc/52/07/98/571520798.db2.gz IPXZJAJUKRJGDQ-UHFFFAOYSA-N 1 0 637.591 9.399 50 10 KKCARO CCN1c2cc(-c3nc4ccccc4o3)ccc2N(c2ccccc2)C1=CC=Cc1n(-c2ccccc2)c2ccc(C(C)=O)cc2[n+]1CC ZINC000201739485 571569241 /nfs/dbraw/zinc/56/92/41/571569241.db2.gz QCHDKDWTBNXQCY-UHFFFAOYSA-N 1 0 642.783 9.482 50 10 KKCARO CC(C)N(C[C@H]1C[N@H+](Cc2ccccc2O)C[C@H]1c1cccc(C(F)(F)F)c1)C(=O)c1ccc(F)cc1 ZINC000247992872 572251489 /nfs/dbraw/zinc/25/14/89/572251489.db2.gz LEHRNBWLPFTONZ-BVAGGSTKSA-N 1 0 514.563 6.317 50 10 KKCARO