smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cccc2c1nc1ccccc1c2NCCCCCCCCNc1c2ccccc2[nH+]c2c(OC)cccc12 ZINC000005437297 561695921 /nfs/dbraw/zinc/69/59/21/561695921.db2.gz OEBWTKDJTNTSEZ-UHFFFAOYSA-N 1 1 558.726 8.971 1 10 KKCFMO Oc1ccc(CN2CCC(O)(c3ccc(Cl)cc3)CC2)cc1C[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000027859841 561886905 /nfs/dbraw/zinc/88/69/05/561886905.db2.gz ZZZQHCCBHQUQKU-UHFFFAOYSA-N 1 1 541.519 5.666 1 10 KKCFMO CN(C)c1ccc(C=C2C[N@@H+](Cc3ccccc3)CC3C2=NC(=S)N[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000071341930 562720111 /nfs/dbraw/zinc/72/01/11/562720111.db2.gz MKHMAEFYZRYAFF-LRNOEHBCSA-N 1 1 509.723 5.191 1 10 KKCFMO Cc1c(C[NH+]2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cncn6C)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(C(C)C)cc2)n1-c1ccc(F)cc1F ZINC000096922254 562801733 /nfs/dbraw/zinc/80/17/33/562801733.db2.gz IOANVWASYLHJSU-XIFFEERXSA-N 1 1 749.842 7.333 1 10 KKCFMO Cc1cc(C(=O)N[C@H]2CC[C@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(C[N@@H+]5C[C@@H](C)N[C@@H](C)C5)c4O)c3)CC2)nn1C ZINC000168596631 562851506 /nfs/dbraw/zinc/85/15/06/562851506.db2.gz NHMOUBDVWKKDSJ-FKYXBBJVSA-N 1 1 669.802 5.081 1 10 KKCFMO Cc1cc(C(=O)N[C@H]2CC[C@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(C[N@H+]5C[C@@H](C)N[C@@H](C)C5)c4O)c3)CC2)nn1C ZINC000168596631 562851507 /nfs/dbraw/zinc/85/15/07/562851507.db2.gz NHMOUBDVWKKDSJ-FKYXBBJVSA-N 1 1 669.802 5.081 1 10 KKCFMO COc1ccc(N2CC[NH+](CCOC(=O)c3ccccc3Nc3ccnc4cc(Cl)ccc43)CC2)cc1 ZINC000169333336 562859285 /nfs/dbraw/zinc/85/92/85/562859285.db2.gz XBOZBOXPTZBTTR-UHFFFAOYSA-N 1 1 517.029 5.619 1 10 KKCFMO CCCN(CCC)c1ccc2c(c1)CC[N@H+](CC(=O)NCc1ccccc1)[C@H]2Cc1ccc(OC)c(OC)c1 ZINC000474607991 562905466 /nfs/dbraw/zinc/90/54/66/562905466.db2.gz LBEUMXICJZRBGZ-PMERELPUSA-N 1 1 529.725 5.789 1 10 KKCFMO CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(OCCCC)cccc23)c(OC)c1 ZINC000026938683 561827942 /nfs/dbraw/zinc/82/79/42/561827942.db2.gz BQEQHPINYSYRKS-UHFFFAOYSA-N 1 1 521.683 7.251 1 10 KKCFMO [O-]c1c(F)cc(C[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)c(F)c1C[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000027863562 561887423 /nfs/dbraw/zinc/88/74/23/561887423.db2.gz KSHHVVSGFPMUMG-UHFFFAOYSA-N 1 1 577.499 5.944 1 10 KKCFMO COc1ccc(N2CCN(c3nc(Nc4cc(C(C)(C)C)ccc4C)cc(OCC[C@@H]4CCC[N@H+]4C)n3)CC2(C)C)cc1 ZINC000049745968 562674163 /nfs/dbraw/zinc/67/41/63/562674163.db2.gz UFYPMSAITIKVJI-MHZLTWQESA-N 1 1 586.825 6.803 1 10 KKCFMO C[n+]1ccccc1C=Cc1cc2[nH]c1c(-c1ccccc1)c1ccc(n1)c(-c1ccccc1)c1ccc(n1)c(-c1ccccc1)c1ccc([nH]1)c2-c1ccccc1 ZINC000049769931 562677895 /nfs/dbraw/zinc/67/78/95/562677895.db2.gz SEPRJGIGRPSUKG-UHFFFAOYSA-O 1 1 732.911 12.533 1 10 KKCFMO CC[NH+](CC)CCNc1nc(Nc2ccccc2)nc(Nc2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc43)cc2)n1 ZINC000049780249 562681496 /nfs/dbraw/zinc/68/14/96/562681496.db2.gz LDWZGDZYRPAAAZ-UHFFFAOYSA-N 1 1 634.188 8.220 1 10 KKCFMO COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCNc1c3ccccc3[nH+]c3cccc([N+](=O)[O-])c31)C(=O)OC2 ZINC000084727897 562751426 /nfs/dbraw/zinc/75/14/26/562751426.db2.gz WXBUYSYYLNGIGP-XDHOZWIPSA-N 1 1 598.656 5.877 1 10 KKCFMO CN1CC[NH+](CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)Nc3ccc(N)c4c3C(=O)c3ccccc3C4=O)c2)CC1 ZINC000095540669 562755902 /nfs/dbraw/zinc/75/59/02/562755902.db2.gz MGMIEHCUSMUFDU-UHFFFAOYSA-N 1 1 811.803 7.062 1 10 KKCFMO COc1ccc(C[N@@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@@H]3CCCO3)C2)c(O)c1 ZINC000095570778 562768510 /nfs/dbraw/zinc/76/85/10/562768510.db2.gz KOYUSQKPNMWLLG-QFIPXVFZSA-N 1 1 564.988 6.087 1 10 KKCFMO COc1ccc(C[N@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@@H]3CCCO3)C2)c(O)c1 ZINC000095570778 562768511 /nfs/dbraw/zinc/76/85/11/562768511.db2.gz KOYUSQKPNMWLLG-QFIPXVFZSA-N 1 1 564.988 6.087 1 10 KKCFMO Cc1cc(C(=O)N[C@H]2CC[C@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(C[N@@H+]5C[C@@H](C)N[C@@H](C)C5)c(O)c4)c3)CC2)nn1C ZINC000167458092 562850866 /nfs/dbraw/zinc/85/08/66/562850866.db2.gz YMDDNHVKLZLDFS-JFAUGGILSA-N 1 1 669.802 5.081 1 10 KKCFMO Cc1cc(C(=O)N[C@H]2CC[C@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(C[N@H+]5C[C@@H](C)N[C@@H](C)C5)c(O)c4)c3)CC2)nn1C ZINC000167458092 562850867 /nfs/dbraw/zinc/85/08/67/562850867.db2.gz YMDDNHVKLZLDFS-JFAUGGILSA-N 1 1 669.802 5.081 1 10 KKCFMO COc1ccc([C@@H]2Sc3ccccc3-n3c(C[N@@H+](C)CCc4ccc(OC)c(OC)c4)ccc32)c(OC)c1 ZINC000013651958 561723068 /nfs/dbraw/zinc/72/30/68/561723068.db2.gz CBYMXYAXIYJQBO-HKBQPEDESA-N 1 1 530.690 6.381 1 10 KKCFMO CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(C(N)=O)cccc23)c(OC)c1 ZINC000026841561 561825835 /nfs/dbraw/zinc/82/58/35/561825835.db2.gz BKVUSYZWVKQBJR-UHFFFAOYSA-N 1 1 506.628 5.561 1 10 KKCFMO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Br)cc2[nH+]c2cc(Br)ccc21 ZINC000026848492 561826888 /nfs/dbraw/zinc/82/68/88/561826888.db2.gz UPBNXMBXHNJGGD-UHFFFAOYSA-N 1 1 551.260 6.037 1 10 KKCFMO COc1cc(/C=C2\SC(=S)N(CCCNc3cc[nH+]c4cc(Cl)ccc34)C2=O)cc(OC)c1OC ZINC000095587538 562774375 /nfs/dbraw/zinc/77/43/75/562774375.db2.gz OXOMKWNLCYPMJN-XKZIYDEJSA-N 1 1 530.071 5.617 1 10 KKCFMO CCCCCCN(C)c1ccc2c(c1)CC[N@H+](CC(=O)NCc1ccccc1)[C@H]2Cc1ccc(OC)c(OC)c1 ZINC000473092268 562897715 /nfs/dbraw/zinc/89/77/15/562897715.db2.gz RZVYXFRTYHKSFN-HKBQPEDESA-N 1 1 543.752 6.179 1 10 KKCFMO CN1CC[NH+](CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(Br)cc5)cc4)SC3=S)cc2)CC1 ZINC000653700314 562907331 /nfs/dbraw/zinc/90/73/31/562907331.db2.gz YTUVLTBJIMTVBQ-HFTWOUSFSA-N 1 1 624.626 6.664 1 10 KKCFMO COc1cccc2c(Nc3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c3ccccc3[nH+]c12 ZINC000653776591 562911989 /nfs/dbraw/zinc/91/19/89/562911989.db2.gz YXZXATDCQSYAIQ-UHFFFAOYSA-N 1 1 502.496 7.803 1 10 KKCFMO NCOc1cc(CCC(=O)C[C@H](O)C[C@H]2c3cc(O)c(O)c(OC4CC[NH2+]CC4)c3CC[C@@H]2C2(c3ccccc3)CCCCC2)ccc1O ZINC000085625369 565159110 /nfs/dbraw/zinc/15/91/10/565159110.db2.gz KKBBGFUFPWZTLP-RQBSCEBTSA-N 1 1 672.863 6.120 1 10 biogenic,in-vitro KKCFMO CC[NH+](CC)CCN(C(=O)c1ccc(CN2CCCCC2)o1)[C@H](C(=O)NC1CCCCC1)c1ccc(N(C)C)cc1 ZINC000028459328 561924761 /nfs/dbraw/zinc/92/47/61/561924761.db2.gz YSXCBSOXVLCKAC-HKBQPEDESA-N 1 1 565.803 5.306 1 10 KKCFMO C[NH+]1CCN(Cc2cc(Nc3cc(C(F)(F)F)nc(Nc4nc5cc(C(=O)c6ccccc6)ccc5[nH]4)n3)ccc2O)CC1 ZINC000028759800 561957667 /nfs/dbraw/zinc/95/76/67/561957667.db2.gz VMJUZOUCOQDSCL-UHFFFAOYSA-N 1 1 602.621 5.543 1 10 KKCFMO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NC3CCCCCCCCCCC3)cccc12 ZINC000029484830 562028007 /nfs/dbraw/zinc/02/80/07/562028007.db2.gz HNSZZHDLJWSBFS-UHFFFAOYSA-N 1 1 602.801 7.915 1 10 KKCFMO C[NH2+]Cc1cc(CCC(O)=CC(=O)C2=CCc3[nH]ccc3[C@H]2CCCCc2cccc(O)c2)cc(OC2CCCC2)c1O ZINC000085626979 560068979 /nfs/dbraw/zinc/06/89/79/560068979.db2.gz ZSADJBMLXHBJQE-XLJNKUFUSA-N 1 1 583.749 6.553 1 10 biogenic,in-vitro KKCFMO C[NH2+]Cc1cc(CCC(=O)C=C(O)C2=CCc3[nH]ccc3[C@H]2CCCCc2cccc(O)c2)cc(OC2CCCC2)c1O ZINC000085626979 560068981 /nfs/dbraw/zinc/06/89/81/560068981.db2.gz ZSADJBMLXHBJQE-XLJNKUFUSA-N 1 1 583.749 6.553 1 10 biogenic,in-vitro KKCFMO COc1c(C)c(OC)c2c(c1O)[C@H](CNC(=O)c1cc3cc(OC4CCOCC4)ccc3o1)N1C[C@@H]3Cc4c(OC)c(C)c(OC)c(O)c4[C@H]([C@@H]1C2)[N@H+]3C ZINC000049938436 562695338 /nfs/dbraw/zinc/69/53/38/562695338.db2.gz DAZXMIQVNWLJOO-UNLAJSRQSA-N 1 1 743.854 5.362 1 10 KKCFMO CC[N@@H+](CCCC[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-])Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000071341817 562720033 /nfs/dbraw/zinc/72/00/33/562720033.db2.gz CXCPYOFEHPZVGC-FQEVSTJZSA-N 1 1 533.969 5.115 1 10 KKCFMO Nc1sc(-c2ccccc2)c(C[NH+]2CCN(c3ccc(OC(F)(F)F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1 ZINC000095556654 562761843 /nfs/dbraw/zinc/76/18/43/562761843.db2.gz SQAFUVHRNWJUTI-UHFFFAOYSA-N 1 1 572.052 7.103 1 10 KKCFMO Cc1cc(=NCC[NH+]=c2cc(C)c3c(o2)C(=NNc2ccncc2)C(=O)C=C3)oc2c1C=CC(=O)C2=NNc1ccncc1 ZINC000098083964 562805528 /nfs/dbraw/zinc/80/55/28/562805528.db2.gz PHGGKZMZFBTQFK-HKTOSYHJSA-N 1 1 586.612 7.329 1 10 KKCFMO CN1CC[NH+](CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(N)cc5)cc4)SC3=S)cc2)CC1 ZINC000653794468 562912905 /nfs/dbraw/zinc/91/29/05/562912905.db2.gz AEOLEJJNIKDERV-HFTWOUSFSA-N 1 1 560.745 5.483 1 10 KKCFMO NCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(O[C@@H]3CC4(CCCC4)[NH2+]CC34CCCC4)c2)ccc1O ZINC000085625392 565158884 /nfs/dbraw/zinc/15/88/84/565158884.db2.gz JQYUBIGQWRVGCL-NNLAASJASA-N 1 1 686.890 6.772 1 10 biogenic,in-vitro KKCFMO CS(=O)(=O)Nc1ccc(Nc2c3ccc(Br)cc3[nH+]c3cc(Br)ccc32)cc1 ZINC000026842372 561825931 /nfs/dbraw/zinc/82/59/31/561825931.db2.gz AAJVUDYSJCBNEE-UHFFFAOYSA-N 1 1 521.234 6.028 1 10 KKCFMO C[NH+]1CCN(Cc2cc(Nc3nc(Nc4nc5cc(Cl)c(Cl)cc5[nH]4)nc4c3CCCC4)ccc2O)CC1 ZINC000028758978 561957504 /nfs/dbraw/zinc/95/75/04/561957504.db2.gz VIMPFSCHGNBSJX-UHFFFAOYSA-N 1 1 553.498 5.479 1 10 KKCFMO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NC34CC5CC(CC(C5)C3)C4)cccc12 ZINC000029481535 562027470 /nfs/dbraw/zinc/02/74/70/562027470.db2.gz PJYPOBSWWOMNSY-UHFFFAOYSA-N 1 1 570.715 6.210 1 10 KKCFMO C[NH2+]Cc1cc(CCC(=O)C=C(O)CCCCCCc2cccc(O)c2-c2ccc3cc(O)ccc3c2)cc(OC)c1O ZINC000085627062 560069025 /nfs/dbraw/zinc/06/90/25/560069025.db2.gz BUECFMJZAUHUQL-UHFFFAOYSA-N 1 1 583.725 7.006 1 10 biogenic,in-vitro KKCFMO CN(C)c1ccc(C[N@H+]2CCC[C@H](CNC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)C2)cc1 ZINC000045167340 562658026 /nfs/dbraw/zinc/65/80/26/562658026.db2.gz BHCISHNPDMDPJO-HXUWFJFHSA-N 1 1 501.618 6.142 1 10 KKCFMO CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@H]6C[C@]7(CC)CCCN8CCc9c%10ccccc%10n6c9[C@@H]87)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000049807824 562686483 /nfs/dbraw/zinc/68/64/83/562686483.db2.gz JLWUAVMKUSVYBM-DOOJHXRUSA-N 1 1 630.833 6.964 1 10 KKCFMO COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCC[NH+](C)C)nc(Nc5ccccc5)n4)cc3)c2c1 ZINC000049832503 562687200 /nfs/dbraw/zinc/68/72/00/562687200.db2.gz VZFJFSZCBBXKCG-UHFFFAOYSA-N 1 1 606.134 7.439 1 10 KKCFMO Cc1ccc2ccc(C[NH2+]CCCCCCCCCNc3c4ccccc4[nH+]c4c3CCCC4)c([O-])c2n1 ZINC000053246957 562696899 /nfs/dbraw/zinc/69/68/99/562696899.db2.gz JJHPYTGZLSKTNZ-UHFFFAOYSA-N 1 1 510.726 7.608 1 10 KKCFMO [O-]c1c(C[NH2+]CCCCCCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)ccc2cccnc21 ZINC000053297509 562697453 /nfs/dbraw/zinc/69/74/53/562697453.db2.gz SNVBZYHONRLDCQ-UHFFFAOYSA-N 1 1 538.780 8.470 1 10 KKCFMO C[C@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000072136494 562727994 /nfs/dbraw/zinc/72/79/94/562727994.db2.gz ZFFZXEWYNKASTE-YTNVWYNJSA-N 1 1 593.731 5.699 3 10 KKCFMO O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1cccnc1Oc1cccc2c1CC[N@H+](Cc1ccccc1O)C2 ZINC000103239099 562819269 /nfs/dbraw/zinc/81/92/69/562819269.db2.gz DWAKQNBLHMBOPL-UHFFFAOYSA-N 1 1 550.537 6.680 1 10 KKCFMO CN1CC[NH+](CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(Cl)cc5)cc4)SC3=S)cc2)CC1 ZINC000205103285 562874955 /nfs/dbraw/zinc/87/49/55/562874955.db2.gz OVPSFMYXDSBQNT-HFTWOUSFSA-N 1 1 580.175 6.554 1 10 KKCFMO Fc1ccc(N2CCN(CCOc3ccc4c(c3)CN3CN4Cc4cc(OCC[NH+]5CCN(c6ccc(F)cc6)CC5)ccc43)CC2)cc1 ZINC000299824553 562883356 /nfs/dbraw/zinc/88/33/56/562883356.db2.gz HRYLIIWYGATYQR-UHFFFAOYSA-N 1 1 666.817 5.665 1 10 KKCFMO CC(C)CC[N@H+](c1ccc(NCc2ccc(N(C)C)cc2)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1 ZINC000026492247 561793495 /nfs/dbraw/zinc/79/34/95/561793495.db2.gz ZAIAXAOQBPUDGF-BHVANESWSA-N 1 1 632.938 7.209 1 10 KKCFMO COc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc(-c2cc(Cl)ccc2F)cc1 ZINC000029125313 561997475 /nfs/dbraw/zinc/99/74/75/561997475.db2.gz TUOZPETXJLHSTG-CALCHBBNSA-N 1 1 504.027 5.142 1 10 KKCFMO CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(O)c(O)ccc3C[C@H]5[N@H+](C)CC4)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000044306425 562653706 /nfs/dbraw/zinc/65/37/06/562653706.db2.gz GJLNFWNMAQBYPC-LOYHVIPDSA-N 1 1 636.745 5.488 1 10 in-vivo KKCFMO CN1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(O)c(O)ccc3C[C@H]5[N@@H+](C)CC4)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000044306425 562653707 /nfs/dbraw/zinc/65/37/07/562653707.db2.gz GJLNFWNMAQBYPC-LOYHVIPDSA-N 1 1 636.745 5.488 1 10 in-vivo KKCFMO C[NH+](C)Cc1cc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)ccc1O ZINC000049599750 562664984 /nfs/dbraw/zinc/66/49/84/562664984.db2.gz TXZMCOVMODLOBB-UHFFFAOYSA-N 1 1 687.847 11.305 1 10 KKCFMO C[C@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000072137837 562728464 /nfs/dbraw/zinc/72/84/64/562728464.db2.gz HDXBPNDJZFTSGZ-JONNCTARSA-N 1 1 594.624 5.987 3 10 KKCFMO COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCNc1c3ccccc3[nH+]c3cccc([N+](=O)[O-])c31)C(=O)OC2 ZINC000084704851 562749845 /nfs/dbraw/zinc/74/98/45/562749845.db2.gz NXPZNQFAJBEBLH-WOJGMQOQSA-N 1 1 584.629 5.487 1 10 KKCFMO COc1cc(/C=C2\SC(=S)N(CCNc3cc[nH+]c4cc(Cl)ccc34)C2=O)cc(OC)c1OC ZINC000095587679 562774426 /nfs/dbraw/zinc/77/44/26/562774426.db2.gz XXFWELDTVKKGHM-MTJSOVHGSA-N 1 1 516.044 5.227 1 10 KKCFMO C[C@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095753094 562788808 /nfs/dbraw/zinc/78/88/08/562788808.db2.gz ZFFZXEWYNKASTE-PUMORYBASA-N 1 1 593.731 5.699 1 10 KKCFMO Cc1c(C[NH+]2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccn6)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(Cl)c(F)c2)n1-c1ccc(OC(F)(F)F)cc1 ZINC000096922250 562801714 /nfs/dbraw/zinc/80/17/14/562801714.db2.gz PNYXYOCRLJKHBD-HKBQPEDESA-N 1 1 805.208 8.284 1 10 KKCFMO CCCCCCN(C)c1ccc2c(c1)CC[N@H+](CC(=O)NCc1ccccc1)[C@@H]2Cc1ccc(OC)c(OC)c1 ZINC000473092269 562897724 /nfs/dbraw/zinc/89/77/24/562897724.db2.gz RZVYXFRTYHKSFN-WJOKGBTCSA-N 1 1 543.752 6.179 1 10 KKCFMO CCCN(C)c1ccc2c(c1)CC[N@H+](CC(=O)NCc1ccccc1)[C@@H]2Cc1ccc(OC)c(OC)c1 ZINC000474609961 562905763 /nfs/dbraw/zinc/90/57/63/562905763.db2.gz YCGLNKCGBBJNAY-MUUNZHRXSA-N 1 1 501.671 5.008 1 10 KKCFMO CN1CC[NH+](CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(NS(C)(=O)=O)cc5)cc4)SC3=S)cc2)CC1 ZINC000653794514 562912955 /nfs/dbraw/zinc/91/29/55/562912955.db2.gz PKBQASYHKROUFI-IADYIPOJSA-N 1 1 638.837 5.273 1 10 KKCFMO Cc1ccc(-c2c3ccc(n3)c(-c3ccc(C)cc3)c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3ccc(n3)c(-c3ccc(C)cc3)c3ccc2[nH]3)cc1 ZINC000027522011 561864321 /nfs/dbraw/zinc/86/43/21/561864321.db2.gz ZALHIVSNPXFIDV-UHFFFAOYSA-O 1 1 672.856 11.288 1 10 KKCFMO CC[NH+](CC)CCN(C(=O)c1ccc(CN2CCCCC2)o1)[C@@H](C(=O)NC1CCCCC1)c1ccc(N(C)C)cc1 ZINC000028459325 561924807 /nfs/dbraw/zinc/92/48/07/561924807.db2.gz YSXCBSOXVLCKAC-WJOKGBTCSA-N 1 1 565.803 5.306 1 10 KKCFMO CC1(CCCCN2CC[NH+](Cc3ccccc3)CC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 ZINC000029221171 562007190 /nfs/dbraw/zinc/00/71/90/562007190.db2.gz BTVAXISHIKIWBV-UHFFFAOYSA-N 1 1 550.747 6.784 1 10 KKCFMO CN(C)c1ccc(/C=C2\OC(=O)C=C2C[NH+]2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)cc1 ZINC000049762767 562676715 /nfs/dbraw/zinc/67/67/15/562676715.db2.gz HNZUNHPXKQCSTQ-YKQZZPSBSA-N 1 1 538.091 6.322 1 10 KKCFMO [O-]c1c(C[NH2+]CCCCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)ccc2cccnc21 ZINC000053243887 562696833 /nfs/dbraw/zinc/69/68/33/562696833.db2.gz ZVZBTSRMSDMCLW-UHFFFAOYSA-N 1 1 510.726 7.690 1 10 KKCFMO CN(C)c1ccc(/C=C2\C[N@@H+](C)CC3=C2OC(N)=C(c2nc(-c4ccc(Cl)cc4)no2)[C@H]3c2ccc(N(C)C)cc2)cc1 ZINC000071334783 562719629 /nfs/dbraw/zinc/71/96/29/562719629.db2.gz BGYBIHYGAMQNDU-CUPRHGITSA-N 1 1 595.147 6.246 1 10 KKCFMO CC[N@@H+](CCOc1no[n+]([O-])c1-c1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000071359435 562720088 /nfs/dbraw/zinc/72/00/88/562720088.db2.gz NFFNDYMGLTYYDL-UHFFFAOYSA-N 1 1 532.000 5.527 1 10 KKCFMO COc1ccc2nc3cc(Cl)ccc3c(Nc3ccccc3-c3ccccc3Nc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)c2c1 ZINC000082185175 562742233 /nfs/dbraw/zinc/74/22/33/562742233.db2.gz WAONKDINIIPATP-UHFFFAOYSA-N 1 1 667.596 11.568 1 10 KKCFMO Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4[nH+]c4ccc(C(=O)Nc5ccc(S(N)(=O)=O)cc5)cc43)cc2)n1 ZINC000082190807 562742630 /nfs/dbraw/zinc/74/26/30/562742630.db2.gz DCBWYWAFMKJOMT-UHFFFAOYSA-N 1 1 653.746 5.239 1 10 KKCFMO C[NH+]1CCN(CCCCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1 ZINC000084688386 562749182 /nfs/dbraw/zinc/74/91/82/562749182.db2.gz OFPUGBCEJZJYJD-WMMMYUQOSA-N 1 1 616.809 5.780 1 10 KKCFMO C[NH+]1CCN(CCCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(N)=O)cc5)cc4)SC3=S)cc2)CC1 ZINC000084703523 562749773 /nfs/dbraw/zinc/74/97/73/562749773.db2.gz OVHBVEUVOCMYEV-IADYIPOJSA-N 1 1 602.782 5.390 1 10 KKCFMO Cc1c(C[NH+]2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccn6)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(F)cc2F)n1-c1cc(F)ccc1Br ZINC000096922253 562801748 /nfs/dbraw/zinc/80/17/48/562801748.db2.gz ODYSNHNPXSWSRI-LJAQVGFWSA-N 1 1 801.643 7.773 1 10 KKCFMO Cc1c(C[NH+]2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccc6)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(Cl)c(F)c2)n1-c1ccc(OC(F)(F)F)cc1 ZINC000096922244 562801752 /nfs/dbraw/zinc/80/17/52/562801752.db2.gz WAAUCDPRJLOMFH-XIFFEERXSA-N 1 1 804.220 8.889 1 10 KKCFMO CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4cc(-c5ccc(F)cc5F)n(-c5cc(F)ccc5Br)c4C)CC3)c(F)c2)C(=O)O1 ZINC000096922248 562801760 /nfs/dbraw/zinc/80/17/60/562801760.db2.gz GWFGVZWQCNQKHY-SANMLTNESA-N 1 1 714.558 6.555 1 10 KKCFMO CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@H]6C[C@]7(CC)C=CCN8CCc9c%10ccccc%10n6c9[C@@H]87)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000103240073 562819344 /nfs/dbraw/zinc/81/93/44/562819344.db2.gz XHINMKYMJPJTSG-DOOJHXRUSA-N 1 1 628.817 6.740 1 10 KKCFMO COc1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCC[NH+]5CCN(C)CC5)cc4)C3=O)cc2)cc1 ZINC000205105548 562874967 /nfs/dbraw/zinc/87/49/67/562874967.db2.gz SHCXHKHACONKEG-IADYIPOJSA-N 1 1 575.756 5.910 1 10 KKCFMO CN1CC[NH+](CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(C)(C)C)cc5)cc4)SC3=S)cc2)CC1 ZINC000205105699 562874992 /nfs/dbraw/zinc/87/49/92/562874992.db2.gz IGIIDZQPOADMJM-QLTSDVKISA-N 1 1 601.838 7.199 1 10 KKCFMO CC[NH2+][C@@H]1C=C2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O ZINC000085592601 565147989 /nfs/dbraw/zinc/14/79/89/565147989.db2.gz QYJKVJJDDBNHEJ-UVXBWMKASA-N 1 1 667.847 5.515 1 10 biogenic,in-vitro KKCFMO NCOc1cc(CCC(=O)C[C@H](O)C[C@H](CC2(c3ccccc3)CCCCC2)c2cc(O)c(O)c(OC3CC[NH2+]CC3)c2)ccc1O ZINC000085625428 565158986 /nfs/dbraw/zinc/15/89/86/565158986.db2.gz GRRUUTDFASWPQM-GRKNLSHJSA-N 1 1 646.825 5.948 1 10 biogenic,in-vitro KKCFMO NCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(O[C@@H]3CC[NH2+]CC34CCCC4)c2)ccc1O ZINC000085625404 565159076 /nfs/dbraw/zinc/15/90/76/565159076.db2.gz OHBRWRLFPZUTLS-YWGNDTQSSA-N 1 1 632.798 5.459 1 10 biogenic,in-vitro KKCFMO CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](NCc1ccc(O)c(C[NH+](C)C)c1)c1ccccc1 ZINC000013737283 561725715 /nfs/dbraw/zinc/72/57/15/561725715.db2.gz IONCYNUDOKQVJT-NDEPHWFRSA-N 1 1 502.703 6.353 1 10 KKCFMO CC[N@@H+](CCNC(=S)Nc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000045287427 562660256 /nfs/dbraw/zinc/66/02/56/562660256.db2.gz RLLMVIXWAAPCMT-UHFFFAOYSA-N 1 1 506.075 6.146 1 10 KKCFMO CC(C)[NH+]1CCN(c2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)c(C(F)(F)F)c2)CC1 ZINC000049626809 562667409 /nfs/dbraw/zinc/66/74/09/562667409.db2.gz VIAXTWXGUBRPEL-UHFFFAOYSA-N 1 1 573.531 6.524 1 10 KKCFMO Cc1cccc([C@@H]2C[N@H+](CCCc3cn(CCCN4CCN(c5nsc6ccccc65)CC4)nn3)CCc3cc(O)c(O)cc32)c1 ZINC000049744848 562673531 /nfs/dbraw/zinc/67/35/31/562673531.db2.gz DQLPWXJRZDXPLZ-YTTGMZPUSA-N 1 1 637.854 5.443 1 10 KKCFMO Cc1cccc([C@@H]2C[N@@H+](CCCc3cn(CCCN4CCN(c5nsc6ccccc65)CC4)nn3)CCc3cc(O)c(O)cc32)c1 ZINC000049744848 562673532 /nfs/dbraw/zinc/67/35/32/562673532.db2.gz DQLPWXJRZDXPLZ-YTTGMZPUSA-N 1 1 637.854 5.443 1 10 KKCFMO CC[NH+](CC)CCNc1nc(Nc2ccc(F)cc2)nc(Nc2ccc(Nc3c4ccc(Cl)cc4nc4ccc(OC)cc43)cc2)n1 ZINC000049775479 562679121 /nfs/dbraw/zinc/67/91/21/562679121.db2.gz XZEPWKNEULYDEN-UHFFFAOYSA-N 1 1 652.178 8.359 1 10 KKCFMO C[C@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)Cc2ccc3c(c2)OCCN3C)OCc2ccccc2-c2c3ccccc3n(C)c2C1=O ZINC000095868981 562789914 /nfs/dbraw/zinc/78/99/14/562789914.db2.gz MCGBAAIIZRDNLV-WTBTXGFSSA-N 1 1 596.772 5.164 1 10 KKCFMO Cc1c(C[NH+]2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccc6)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(F)cc2F)n1-c1cc(F)ccc1Br ZINC000096922246 562801728 /nfs/dbraw/zinc/80/17/28/562801728.db2.gz TUULNMYHKPXXFN-HKBQPEDESA-N 1 1 800.655 8.378 1 10 KKCFMO O=C(c1ccc(-n2c(=O)c3ccccc3nc2-c2ccccc2)cc1)[N+]1=NC(=S)SC1c1ccc([N+](=O)[O-])cc1 ZINC000103203054 562816201 /nfs/dbraw/zinc/81/62/01/562816201.db2.gz VCHZAAMXZOLMSZ-UHFFFAOYSA-O 1 1 564.628 5.349 1 10 KKCFMO Clc1ccc(Cn2c(/C=C/[C@@H]3CC[N@@H+](CC4CCCCC4)C3)nc3cc(Br)ccc32)cc1 ZINC000140352981 562833007 /nfs/dbraw/zinc/83/30/07/562833007.db2.gz XDLPKLHZFXXHFQ-MKGTUJQCSA-N 1 1 512.923 7.416 1 10 KKCFMO CN1CC[NH+](CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)SC3=S)cc2)CC1 ZINC000205105676 562874970 /nfs/dbraw/zinc/87/49/70/562874970.db2.gz NNKNPEWLVHBFPG-HFTWOUSFSA-N 1 1 613.727 6.920 1 10 KKCFMO [O-]c1c2cc(I)cc1C[NH+]=C1C=CN(CCCCCN3C=CC(=[NH+]C2)c2ccccc23)c2ccccc21 ZINC000377845667 562896330 /nfs/dbraw/zinc/89/63/30/562896330.db2.gz NKBVTOJGFPNPAT-UHFFFAOYSA-N 1 1 600.504 6.827 1 10 KKCFMO C/C(CC1(c2cc[nH+]c(N)c2)CCCCC1)=C(/CO)C[C@@]12O[C@]1(C(=O)OC[C@H](O)CCc1ccccc1)C(=O)c1ccccc1C2=O ZINC000085592639 565148550 /nfs/dbraw/zinc/14/85/50/565148550.db2.gz VPEXSCBJRYCXBM-DDWNOUCBSA-N 1 1 638.761 5.079 1 10 biogenic,in-vitro KKCFMO CCCCOc1cccc2c1nc1ccccc1c2NCCCCCCCCNc1c2ccccc2[nH+]c2c(OCCCC)cccc12 ZINC000005410972 561695823 /nfs/dbraw/zinc/69/58/23/561695823.db2.gz HXWHDLGFZHJTQF-UHFFFAOYSA-N 1 1 642.888 11.312 1 10 KKCFMO COc1ccc([C@@]2(Cc3ccncc3)C(=O)c3ccc(OC4CC[NH+](C)CC4)cc3C2=O)cc1OC1CCCC1 ZINC000027420860 561857659 /nfs/dbraw/zinc/85/76/59/561857659.db2.gz GQQDNANWGCICSG-XIFFEERXSA-N 1 1 540.660 5.444 1 10 KKCFMO CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H](NCc1ccc(O)c(C[NH+](C)C)c1)c1ccccc1 ZINC000029482421 562027630 /nfs/dbraw/zinc/02/76/30/562027630.db2.gz IONCYNUDOKQVJT-MUUNZHRXSA-N 1 1 502.703 6.353 1 10 KKCFMO COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCC[NH+](C)C)nc(Nc5ccccc5)n4)cc3)c2c1 ZINC000049775473 562679078 /nfs/dbraw/zinc/67/90/78/562679078.db2.gz KPABZGMYVOPXDS-UHFFFAOYSA-N 1 1 620.161 7.829 1 10 KKCFMO COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCCCCNc1c3ccccc3[nH+]c3cccc([N+](=O)[O-])c31)C(=O)OC2 ZINC000084710181 562750459 /nfs/dbraw/zinc/75/04/59/562750459.db2.gz YKAUDICJCDCEGN-PXLXIMEGSA-N 1 1 640.737 7.047 1 10 KKCFMO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccc3c(c2)OCCN3C)OCc2ccccc2-c2c3ccccc3n(C)c2C1=O ZINC000095795943 562789132 /nfs/dbraw/zinc/78/91/32/562789132.db2.gz MCGBAAIIZRDNLV-SQJKUQPUSA-N 1 1 596.772 5.164 1 10 KKCFMO CC(=O)N1CCN(c2ccc(CN(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)[C@@H](Cc3ccccc3)C(=O)N3CC[NH+](Cc4ccc(N(C)CCO)cc4)CC3)cc2)CC1 ZINC000096929511 562803100 /nfs/dbraw/zinc/80/31/00/562803100.db2.gz JOODDBZFOAVHIT-AFSOEPDBSA-N 1 1 810.962 5.800 1 10 KKCFMO CN(C)C(=O)c1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCC[NH+]5CCN(C)CC5)cc4)C3=O)cc2)cc1 ZINC000205105481 562874963 /nfs/dbraw/zinc/87/49/63/562874963.db2.gz VNQDDDXWQSBTRK-WMMMYUQOSA-N 1 1 616.809 5.603 1 10 KKCFMO COc1ccccc1N1CCN(CCOc2ccc3c(c2)CN2CN3Cc3cc(OCC[NH+]4CCN(c5ccccc5OC)CC4)ccc32)CC1 ZINC000299832821 562885971 /nfs/dbraw/zinc/88/59/71/562885971.db2.gz WIALNHNSZWARRM-UHFFFAOYSA-N 1 1 690.889 5.404 1 10 KKCFMO COc1ccc(C[C@@H]2c3ccc(N(C)Cc4ccccc4)cc3CC[N@@H+]2CC(=O)NCc2ccccc2)cc1OC ZINC000474609999 562905797 /nfs/dbraw/zinc/90/57/97/562905797.db2.gz YVYAVDPMYGWSTE-JGCGQSQUSA-N 1 1 549.715 5.799 1 10 KKCFMO COc1cc2c3cc1-c1c(O)c4c(cc1OC)CC[N@@H+](C)[C@@H]4Cc1ccc(O)c(c1)Oc1ccc(cc1)C[C@@H]3N(C=O)C=C2OC ZINC000095912497 565181934 /nfs/dbraw/zinc/18/19/34/565181934.db2.gz ANFCLBKOBMSSLU-URLMMPGGSA-N 1 1 620.702 6.360 1 10 biogenic,in-vitro KKCFMO CC(C)C[NH+]1CCC(c2nc(-c3ccccc3)c(-c3ccc4nc(N)n(S(=O)(=O)C(C)C)c4c3)[nH]2)CC1 ZINC000013641303 561722168 /nfs/dbraw/zinc/72/21/68/561722168.db2.gz REKGBSFMGZYROU-UHFFFAOYSA-N 1 1 520.703 5.097 1 10 KKCFMO COc1ccc([C@H]2Sc3ccccc3-n3c(C[N@@H+](C)CCc4ccc(OC)c(OC)c4)ccc32)c(OC)c1 ZINC000013651959 561723077 /nfs/dbraw/zinc/72/30/77/561723077.db2.gz CBYMXYAXIYJQBO-WJOKGBTCSA-N 1 1 530.690 6.381 1 10 KKCFMO CC1(CCCC[N@H+]2CCc3ccccc3C2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 ZINC000013755459 561727101 /nfs/dbraw/zinc/72/71/01/561727101.db2.gz LSAGISHFMIGCGN-UHFFFAOYSA-N 1 1 507.678 7.024 1 10 KKCFMO CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(C(=O)NCCCC)cccc23)c(OC)c1 ZINC000026850348 561827142 /nfs/dbraw/zinc/82/71/42/561827142.db2.gz NJQOJGVRUHQQDR-UHFFFAOYSA-N 1 1 548.709 6.602 1 10 KKCFMO COc1cccc2c1nc1ccccc1c2NCCCCCCNc1c2ccccc2[nH+]c2c(OC)cccc12 ZINC000031343417 562036005 /nfs/dbraw/zinc/03/60/05/562036005.db2.gz WYYMASKCCMDWMN-UHFFFAOYSA-N 1 1 530.672 8.191 1 10 KKCFMO CC[NH+](CC)c1ccc(Nc2cc(N(Cc3ccc(N(C)C)cc3)C(=O)Nc3ccccc3Cl)ncn2)cc1 ZINC000053275003 562697008 /nfs/dbraw/zinc/69/70/08/562697008.db2.gz WSFDOKWKPQCETA-UHFFFAOYSA-N 1 1 544.103 7.025 1 10 KKCFMO Nc1sc(-c2ccc(Cl)cc2)c(C[NH+]2CCN(c3ccc(OC(F)(F)F)cc3)CC2)c1C(=O)c1ccc(Cl)cc1 ZINC000095557327 562762095 /nfs/dbraw/zinc/76/20/95/562762095.db2.gz GUUXTQKCXGDBQQ-UHFFFAOYSA-N 1 1 606.497 7.756 1 10 KKCFMO COc1cc2c3c(n(CCNCCC[NH2+]CCn4c5c(c6cc(OC)c(OC)cc6c4=O)C(=O)c4ccccc4-5)c(=O)c2cc1OC)-c1ccccc1C3=O ZINC000095608064 562783323 /nfs/dbraw/zinc/78/33/23/562783323.db2.gz DKVWONSQRZCQDD-UHFFFAOYSA-N 1 1 740.813 5.043 1 10 KKCFMO C[C@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095753098 562788905 /nfs/dbraw/zinc/78/89/05/562788905.db2.gz ZFFZXEWYNKASTE-NULUGNBJSA-N 1 1 593.731 5.699 1 10 KKCFMO Cc1c(C[NH+]2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccn6)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(F)cc2F)n1-c1ccc(F)cc1 ZINC000096922251 562801721 /nfs/dbraw/zinc/80/17/21/562801721.db2.gz GGEJLTWTGNPFFA-HKBQPEDESA-N 1 1 722.747 7.010 1 10 KKCFMO CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4cc(-c5ccc(C(C)C)cc5)n(-c5ccc(F)cc5F)c4C)CC3)c(F)c2)C(=O)O1 ZINC000096922240 562801743 /nfs/dbraw/zinc/80/17/43/562801743.db2.gz QNWMVTVJCCIMFY-HKBQPEDESA-N 1 1 659.753 6.777 1 10 KKCFMO CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4cc(-c5cccc(Cl)c5)n(-c5ccccc5F)c4C)CC3)c(F)c2)C(=O)O1 ZINC000096929368 562803072 /nfs/dbraw/zinc/80/30/72/562803072.db2.gz ZNBGMORGBNPPMG-NDEPHWFRSA-N 1 1 634.127 6.168 1 10 KKCFMO O=C(c1ccc(Nc2nc(-c3ccccc3)nc3ccccc32)cc1)[N+]1=NC(=S)SC1c1ccc([N+](=O)[O-])cc1 ZINC000103201700 562816126 /nfs/dbraw/zinc/81/61/26/562816126.db2.gz XGPYZKAOAKQFPL-UHFFFAOYSA-O 1 1 563.644 6.337 1 10 KKCFMO COc1ccc(CC[N@@H+](C)CCOc2ccc(NC(=O)c3cccc4c3C(=O)c3ccccc3C4=O)cc2)cc1OC ZINC000137393128 562831448 /nfs/dbraw/zinc/83/14/48/562831448.db2.gz OYNLGCAQMCPMDH-UHFFFAOYSA-N 1 1 564.638 5.285 1 10 KKCFMO CCCOc1cccc2c1nc1ccccc1c2NCCCCNc1c2ccccc2[nH+]c2c(OCCC)cccc12 ZINC000138411793 562831852 /nfs/dbraw/zinc/83/18/52/562831852.db2.gz SSXYIHAYDHYEJR-UHFFFAOYSA-N 1 1 558.726 8.971 1 10 KKCFMO Cc1cc(C(=O)N[C@H]2CC[C@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)c(C[N@@H+]5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)nn1C ZINC000168624746 562851489 /nfs/dbraw/zinc/85/14/89/562851489.db2.gz GMTGEEMBGWOFAJ-JFAUGGILSA-N 1 1 669.802 5.081 1 10 KKCFMO Cc1cc(C(=O)N[C@H]2CC[C@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)c(C[N@H+]5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)nn1C ZINC000168624746 562851490 /nfs/dbraw/zinc/85/14/90/562851490.db2.gz GMTGEEMBGWOFAJ-JFAUGGILSA-N 1 1 669.802 5.081 1 10 KKCFMO Cc1cc(C[N@@H+]2CCc3cc(S(=O)(=O)Nc4ccc(CCCC5CCCC5)cc4F)ccc3C2)c(C)n1-c1cccc(C(F)(F)F)c1 ZINC000203662693 562874014 /nfs/dbraw/zinc/87/40/14/562874014.db2.gz NALUHFIXAFGMBH-UHFFFAOYSA-N 1 1 667.813 9.124 1 10 KKCFMO COc1ccc(C[C@H]2c3ccc(N4CCCCC4)cc3CC[N@@H+]2CC(=O)NCc2ccccc2)cc1OC ZINC000474602417 562905176 /nfs/dbraw/zinc/90/51/76/562905176.db2.gz BHKCPSGYZVNRJN-LJAQVGFWSA-N 1 1 513.682 5.152 1 10 KKCFMO CCCN(CCC)c1ccc2c(c1)CC[N@H+](CC(=O)NCc1ccccc1)[C@@H]2Cc1ccc(OC)c(OC)c1 ZINC000474607992 562905463 /nfs/dbraw/zinc/90/54/63/562905463.db2.gz LBEUMXICJZRBGZ-SSEXGKCCSA-N 1 1 529.725 5.789 1 10 KKCFMO CCCN(C)c1ccc2c(c1)CC[N@H+](CC(=O)NCc1ccccc1)[C@H]2Cc1ccc(OC)c(OC)c1 ZINC000474609962 562905745 /nfs/dbraw/zinc/90/57/45/562905745.db2.gz YCGLNKCGBBJNAY-NDEPHWFRSA-N 1 1 501.671 5.008 1 10 KKCFMO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NC3CCCCC3)cccc12 ZINC000029546950 562030069 /nfs/dbraw/zinc/03/00/69/562030069.db2.gz VWCDGCJWZWJPJS-UHFFFAOYSA-N 1 1 518.639 5.574 1 10 KKCFMO C[C@H]1CN(c2ccc(Cl)cc2)CC[N@H+]1C[C@H](O)COc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000040846827 562080479 /nfs/dbraw/zinc/08/04/79/562080479.db2.gz HPWUXBOOEFNNHT-FIPFOOKPSA-N 1 1 506.090 5.243 1 10 KKCFMO CN(C)c1ccc(C[N@H+]2CCC[C@@H](CNC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)C2)cc1 ZINC000045167342 562658036 /nfs/dbraw/zinc/65/80/36/562658036.db2.gz BHCISHNPDMDPJO-FQEVSTJZSA-N 1 1 501.618 6.142 1 10 KKCFMO Cc1cccc([C@H]2C[N@H+](CCCc3cn(CCCN4CCN(c5nsc6ccccc65)CC4)nn3)CCc3cc(O)c(O)cc32)c1 ZINC000049744850 562673561 /nfs/dbraw/zinc/67/35/61/562673561.db2.gz DQLPWXJRZDXPLZ-JGCGQSQUSA-N 1 1 637.854 5.443 1 10 KKCFMO Cc1cccc([C@H]2C[N@@H+](CCCc3cn(CCCN4CCN(c5nsc6ccccc65)CC4)nn3)CCc3cc(O)c(O)cc32)c1 ZINC000049744850 562673562 /nfs/dbraw/zinc/67/35/62/562673562.db2.gz DQLPWXJRZDXPLZ-JGCGQSQUSA-N 1 1 637.854 5.443 1 10 KKCFMO COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCCC[NH+](C)C)nc(Nc5ccc(F)cc5)n4)cc3)c2c1 ZINC000049780335 562681625 /nfs/dbraw/zinc/68/16/25/562681625.db2.gz QLRAIPMVEIYDJA-UHFFFAOYSA-N 1 1 638.151 7.969 1 10 KKCFMO Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccccc4nc4c(C(=O)NCC[NH+](C)C)ccc(Cl)c43)cc2)n1 ZINC000073333350 562738172 /nfs/dbraw/zinc/73/81/72/562738172.db2.gz ZPXXUTUFRQQFJK-UHFFFAOYSA-N 1 1 604.136 5.284 1 10 KKCFMO Clc1ccc(Cn2c(/C=C/[C@H]3CC[N@@H+](CC4CCCCC4)C3)nc3cc(Br)ccc32)cc1 ZINC000140353138 562833020 /nfs/dbraw/zinc/83/30/20/562833020.db2.gz XDLPKLHZFXXHFQ-SYZXBLONSA-N 1 1 512.923 7.416 1 10 KKCFMO CN1CC[NH+](CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc([N+](=O)[O-])cc5)cc4)SC3=S)cc2)CC1 ZINC000205105946 562874950 /nfs/dbraw/zinc/87/49/50/562874950.db2.gz IPXRZZWLNNGCCT-HFTWOUSFSA-N 1 1 590.727 5.809 1 10 KKCFMO COc1ccc2c(c1)nc1c(OC)cccc1c2NCCCCCCCCNc1c2ccc(OC)cc2[nH+]c2c(OC)cccc12 ZINC000005439272 561695905 /nfs/dbraw/zinc/69/59/05/561695905.db2.gz ZJROZYNOKFRVAP-UHFFFAOYSA-N 1 1 618.778 8.988 1 10 KKCFMO CCCCNC(=O)c1cccc2c(Nc3ccc(NS(=O)(=O)CCC)cc3OC)c3ccccc3[nH+]c12 ZINC000026839594 561825427 /nfs/dbraw/zinc/82/54/27/561825427.db2.gz MJZRXMLQDWEIOE-UHFFFAOYSA-N 1 1 520.655 5.822 1 10 KKCFMO COc1ccc([C@]2(Cc3ccncc3)C(=O)c3ccc(OC4CC[NH+](C)CC4)cc3C2=O)cc1OC1CCCC1 ZINC000027420865 561857730 /nfs/dbraw/zinc/85/77/30/561857730.db2.gz GQQDNANWGCICSG-MGBGTMOVSA-N 1 1 540.660 5.444 1 10 KKCFMO COc1cc2ccnc3c2cc1Oc1cc(ccc1O)C[C@H]1c2c(cc(OC)c(c2O)OCc2ccc(cc2)C3)CC[N@@H+]1C ZINC000042806405 562089524 /nfs/dbraw/zinc/08/95/24/562089524.db2.gz JDQUPOMQSBZZHW-NDEPHWFRSA-N 1 1 590.676 6.710 1 10 KKCFMO CCCCCCOC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CC1(c3cc[nH+]c(N)c3)CCCCC1)C(=O)c1ccccc1C2=O ZINC000085592661 560065700 /nfs/dbraw/zinc/06/57/00/560065700.db2.gz IEIITNGBXPOEQE-VICYJXBOSA-N 1 1 574.718 5.665 1 10 biogenic,in-vitro KKCFMO COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Nc4nc(NCC[NH+](C)C)nc(Nc5ccc(F)cc5)n4)cc3)c2c1 ZINC000049780333 562681610 /nfs/dbraw/zinc/68/16/10/562681610.db2.gz GMSIIPQALCIBFL-UHFFFAOYSA-N 1 1 624.124 7.578 1 10 KKCFMO Cc1c(C(=O)NCCC[NH+]2CCN(c3cccc(Cl)c3Cl)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1 ZINC000049793471 562684885 /nfs/dbraw/zinc/68/48/85/562684885.db2.gz HUDVPJBZHXPMCT-UHFFFAOYSA-N 1 1 565.520 6.841 1 10 KKCFMO C[C@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)Cc2ccc3c(c2)OCCN3C)OCc2ccccc2-c2c3ccccc3n(C)c2C1=O ZINC000095567174 562765568 /nfs/dbraw/zinc/76/55/68/562765568.db2.gz MCGBAAIIZRDNLV-PHLCOOFXSA-N 1 1 596.772 5.164 3 10 KKCFMO COc1ccc(C[N@@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@H]3CCCO3)C2)c(O)c1 ZINC000095570779 562768530 /nfs/dbraw/zinc/76/85/30/562768530.db2.gz KOYUSQKPNMWLLG-JOCHJYFZSA-N 1 1 564.988 6.087 1 10 KKCFMO COc1ccc(C[N@H+]2CCOc3c(cc(-c4ncc(C(F)(F)F)cc4Cl)cc3OC[C@H]3CCCO3)C2)c(O)c1 ZINC000095570779 562768531 /nfs/dbraw/zinc/76/85/31/562768531.db2.gz KOYUSQKPNMWLLG-JOCHJYFZSA-N 1 1 564.988 6.087 1 10 KKCFMO COc1ccc(/C=C2\SC(=S)N(CCCCNc3cc[nH+]c4cc(Cl)ccc34)C2=O)c2ccccc12 ZINC000095587670 562774414 /nfs/dbraw/zinc/77/44/14/562774414.db2.gz FFDPOHVIJOPCIN-QQXSKIMKSA-N 1 1 534.106 7.144 1 10 KKCFMO Cc1c(C[NH+]2CCN(c3ccc(N4C[C@H](Cn5cc(-c6cncn6C)nn5)OC4=O)cc3F)CC2)cc(-c2ccc(F)cc2F)n1-c1ccc(F)cc1 ZINC000096922255 562801725 /nfs/dbraw/zinc/80/17/25/562801725.db2.gz CRIWRKJJCGNXQP-PMERELPUSA-N 1 1 725.751 6.349 1 10 KKCFMO CCCC[C@H](C[NH2+]CC)COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O ZINC000085592643 565148473 /nfs/dbraw/zinc/14/84/73/565148473.db2.gz RWNALMGDSUIKJM-QMPIGUFHSA-N 1 1 619.803 5.040 1 10 biogenic,in-vitro KKCFMO NCOc1cc(CCC(=O)C[C@H](O)C[C@@H]2c3cc(O)c(O)c(O[C@@H]4CC[NH2+]CC45CCCC5)c3CC[C@H]2Cc2ccccc2)ccc1O ZINC000085625342 565158329 /nfs/dbraw/zinc/15/83/29/565158329.db2.gz ZABTWRKXUACHQZ-VLCKYGRASA-N 1 1 658.836 5.631 1 10 biogenic,in-vitro KKCFMO NCOc1cc(CCC(=O)C[C@H](O)C[C@H]2c3cc(O)c(O)c(O[C@@H]4CC[NH2+][C@H](Cc5ccccc5)C4)c3CC[C@H]2Cc2ccccc2)ccc1O ZINC000085625372 565159129 /nfs/dbraw/zinc/15/91/29/565159129.db2.gz HECNASVVTOCPPC-QSLTWHKWSA-N 1 1 694.869 6.072 1 10 biogenic,in-vitro KKCFMO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(C(=O)NC3CCCCCCC3)cccc12 ZINC000029486689 562028485 /nfs/dbraw/zinc/02/84/85/562028485.db2.gz WWEQFJLQOVRRHB-UHFFFAOYSA-N 1 1 546.693 6.354 1 10 KKCFMO CN1CCc2cc(OCCOc3cc4c5c(c3)-c3c(O)c(O)ccc3C[C@H]5[N@H+](C)CC4)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000044280648 562652899 /nfs/dbraw/zinc/65/28/99/562652899.db2.gz KWKONXOZQQYOJW-VSGBNLITSA-N 1 1 592.692 5.471 1 10 in-vivo KKCFMO CN1CCc2cc(OCCOc3cc4c5c(c3)-c3c(O)c(O)ccc3C[C@H]5[N@@H+](C)CC4)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000044280648 562652900 /nfs/dbraw/zinc/65/29/00/562652900.db2.gz KWKONXOZQQYOJW-VSGBNLITSA-N 1 1 592.692 5.471 1 10 in-vivo KKCFMO COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCCNc1c3ccccc3[nH+]c3cccc([N+](=O)[O-])c31)C(=O)OC2 ZINC000084672015 562748729 /nfs/dbraw/zinc/74/87/29/562748729.db2.gz CGWKRTBKMBHEEO-DEDYPNTBSA-N 1 1 612.683 6.267 1 10 KKCFMO NC(=O)c1cccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCC[NH+]5CCOCC5)cc4)C3=O)cc2)c1 ZINC000084705099 562749881 /nfs/dbraw/zinc/74/98/81/562749881.db2.gz AWPABIGHRUBRAT-DIBXZPPDSA-N 1 1 575.712 5.085 1 10 KKCFMO COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)NCCCCCNc1c3ccccc3[nH+]c3cccc([N+](=O)[O-])c31)C(=O)OC2 ZINC000084729535 562751586 /nfs/dbraw/zinc/75/15/86/562751586.db2.gz WHFLINLTLAKRCH-KGENOOAVSA-N 1 1 626.710 6.657 1 10 KKCFMO Cc1c(C[NH+]2CCN(c3ccc(N4C[C@H](Cn5cc(-c6ccccc6)nn5)OC4=O)cc3F)CC2)cc(-c2cccc(Cl)c2)n1-c1ccccc1F ZINC000096922243 562801750 /nfs/dbraw/zinc/80/17/50/562801750.db2.gz XTYNTZGDHOHWLR-XIFFEERXSA-N 1 1 720.224 7.990 1 10 KKCFMO CC[C@H]1C[N@H+]2CC[C@H]3c4ccc(O)c([C@@H]5CCC[NH+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000169291243 562851903 /nfs/dbraw/zinc/85/19/03/562851903.db2.gz MHIOYLXTHAIJLU-FDXOGDAKSA-N 1 1 553.795 6.258 1 10 KKCFMO CC[C@H]1C[NH+]2CC[C@H]3c4ccc(O)c([C@@H]5CCC[N@@H+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000169291243 562851904 /nfs/dbraw/zinc/85/19/04/562851904.db2.gz MHIOYLXTHAIJLU-FDXOGDAKSA-N 1 1 553.795 6.258 1 10 KKCFMO CC[C@H]1C[NH+]2CC[C@H]3c4ccc(O)c([C@@H]5CCC[N@H+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000169291243 562851905 /nfs/dbraw/zinc/85/19/05/562851905.db2.gz MHIOYLXTHAIJLU-FDXOGDAKSA-N 1 1 553.795 6.258 1 10 KKCFMO C[C@H]1CN(c2ccc(Cl)cc2)CC[N@H+]1C[C@@H](O)COc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000169369712 562864719 /nfs/dbraw/zinc/86/47/19/562864719.db2.gz HPWUXBOOEFNNHT-NEKDWFFYSA-N 1 1 506.090 5.243 1 10 KKCFMO Cn1ccc2c3ccccc3nc-2c1C1=C[C@@]2(O)CC/C=C\CCCC[NH+]3CC[C@H]1[C@]1(C[C@@H]4C=CCCCC[N@@H+]4[C@H]12)C3 ZINC000377820938 562896185 /nfs/dbraw/zinc/89/61/85/562896185.db2.gz XSWRGRVWQZJKQT-XTQDWNIJSA-N 1 1 562.802 6.818 1 10 KKCFMO Cn1ccc2c3ccccc3nc-2c1C1=C[C@@]2(O)CC/C=C\CCCC[NH+]3CC[C@H]1[C@]1(C[C@@H]4C=CCCCC[N@H+]4[C@H]12)C3 ZINC000377820938 562896186 /nfs/dbraw/zinc/89/61/86/562896186.db2.gz XSWRGRVWQZJKQT-XTQDWNIJSA-N 1 1 562.802 6.818 1 10 KKCFMO COc1ccc(C[C@@H]2c3ccc(N4CCCCC4)cc3CC[N@@H+]2CC(=O)NCc2ccccc2)cc1OC ZINC000474602409 562905172 /nfs/dbraw/zinc/90/51/72/562905172.db2.gz BHKCPSGYZVNRJN-GDLZYMKVSA-N 1 1 513.682 5.152 1 10 KKCFMO NCOc1cc(CCC(=O)C[C@H](O)C[C@H](CCc2ccccc2)c2cc(O)c(O)c(O[C@@H]3CC[NH2+][C@H](Cc4ccccc4)C3)c2)ccc1O ZINC000085625437 565159172 /nfs/dbraw/zinc/15/91/72/565159172.db2.gz ZDGULSIYSGGBMD-ZHADSICRSA-N 1 1 668.831 5.900 1 10 biogenic,in-vitro KKCFMO C[n+]1ccc(-c2c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1 ZINC000027522013 561864330 /nfs/dbraw/zinc/86/43/30/561864330.db2.gz DEHMLCFONJQJNV-UHFFFAOYSA-O 1 1 630.775 10.363 1 10 KKCFMO C[n+]1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1 ZINC000027522013 561864331 /nfs/dbraw/zinc/86/43/31/561864331.db2.gz DEHMLCFONJQJNV-UHFFFAOYSA-O 1 1 630.775 10.363 1 10 KKCFMO COc1cccc2c(-c3cc(C[NH2+]CCCCCCNS(=O)(=O)c4cccc5c4cccc5N(C)C)c4c(c3[O-])[C@@H](C)[NH2+][C@H](C)C4)c(C)cc(OC)c12 ZINC000028862009 561971836 /nfs/dbraw/zinc/97/18/36/561971836.db2.gz SJNGVZUPVUYETL-FQLXRVMXSA-N 1 1 738.995 7.981 1 10 KKCFMO C[NH2+]Cc1cc(CCC(O)=CC(=O)C2=CCc3[nH]ccc3[C@H]2CCCCc2cccc(O)c2)cc(OC)c1O ZINC000085627041 560068923 /nfs/dbraw/zinc/06/89/23/560068923.db2.gz NLVPKQGXOLILLL-IXCJQBJRSA-N 1 1 529.657 5.240 1 10 biogenic,in-vitro KKCFMO C[NH2+]Cc1cc(CCC(=O)C=C(O)C2=CCc3[nH]ccc3[C@H]2CCCCc2cccc(O)c2)cc(OC)c1O ZINC000085627041 560068925 /nfs/dbraw/zinc/06/89/25/560068925.db2.gz NLVPKQGXOLILLL-IXCJQBJRSA-N 1 1 529.657 5.240 1 10 biogenic,in-vitro KKCFMO CC(C)(C)[NH2+]Cc1c([O-])cc(Nc2ccnc3cc(Cl)ccc32)c(C[NH2+]C(C)(C)C)c1-c1ccc(C(F)(F)F)cc1 ZINC000043552509 562649608 /nfs/dbraw/zinc/64/96/08/562649608.db2.gz XEFQAYVEJPBWOO-UHFFFAOYSA-N 1 1 585.114 8.799 1 10 KKCFMO c1ccc2c(c1)[nH+]c1ccccc1c2NCCN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1 ZINC000044053433 562652037 /nfs/dbraw/zinc/65/20/37/562652037.db2.gz QTVVESVDWWBSFB-UHFFFAOYSA-N 1 1 545.756 7.111 1 10 KKCFMO COc1ccc2cc1Oc1cc3c(cc1OC)CCN=C3Cc1ccc(cc1)COc1c(O)c3c(cc1OC)CC[N@H+](C)[C@H]3C2 ZINC000044281145 562653055 /nfs/dbraw/zinc/65/30/55/562653055.db2.gz CTTKZVMGWIDGEO-LJAQVGFWSA-N 1 1 606.719 6.462 1 10 KKCFMO COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Oc4ccc(Nc5c6ccc(Cl)cc6[nH+]c6ccc(OC)cc65)cc4)cc3)c2c1 ZINC000049918076 562694364 /nfs/dbraw/zinc/69/43/64/562694364.db2.gz ABLUHHXWUKLWJZ-UHFFFAOYSA-N 1 1 683.595 11.693 1 10 KKCFMO C[C@@H]1CN(c2ccc(Cl)cc2)CC[N@H+]1C[C@@H](O)COc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000058536427 562698738 /nfs/dbraw/zinc/69/87/38/562698738.db2.gz HPWUXBOOEFNNHT-QDPGVEIFSA-N 1 1 506.090 5.243 1 10 KKCFMO CN(C)c1ccc(/C=C2\C[N@@H+](C)CC3=C2OC(N)=C(c2nc(-c4ccc(Cl)cc4)no2)[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000071334787 562719635 /nfs/dbraw/zinc/71/96/35/562719635.db2.gz BGYBIHYGAMQNDU-DCJXEWPGSA-N 1 1 595.147 6.246 1 10 KKCFMO CC[N@@H+](CCCC[C@H](CO[N+](=O)[O-])O[N+](=O)[O-])Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000071341818 562720058 /nfs/dbraw/zinc/72/00/58/562720058.db2.gz CXCPYOFEHPZVGC-HXUWFJFHSA-N 1 1 533.969 5.115 1 10 KKCFMO CN(C)c1ccc(C=C2C[N@@H+](Cc3ccccc3)CC3C2=NC(=S)N[C@@H]3c2ccc(N(C)C)cc2)cc1 ZINC000071341929 562720100 /nfs/dbraw/zinc/72/01/00/562720100.db2.gz MKHMAEFYZRYAFF-LTHLYLQDSA-N 1 1 509.723 5.191 1 10 KKCFMO C[C@@H](CO)N1C[C@@H](C)[C@H](C[N@@H+](C)CC2CCCCC2)OCCCC[C@@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095783466 562789091 /nfs/dbraw/zinc/78/90/91/562789091.db2.gz ZLENGYFIORRHPU-ZXPXOXBPSA-N 1 1 531.782 5.060 1 10 KKCFMO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc(Cl)c(Cl)c2)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095835616 562789466 /nfs/dbraw/zinc/78/94/66/562789466.db2.gz HDXBPNDJZFTSGZ-GDCCIXDYSA-N 1 1 594.624 5.987 1 10 KKCFMO Oc1cc(F)c(CN2CCN(c3ccc(Cl)cc3)CC2)cc1C[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000096903334 562797911 /nfs/dbraw/zinc/79/79/11/562797911.db2.gz MRQKYKRXBVKEBG-UHFFFAOYSA-N 1 1 529.487 5.483 1 10 KKCFMO COc1ccc(C[C@H]2c3ccc(N(C)Cc4ccccc4)cc3CC[N@@H+]2CC(=O)NCc2ccccc2)cc1OC ZINC000474610000 562905794 /nfs/dbraw/zinc/90/57/94/562905794.db2.gz YVYAVDPMYGWSTE-YTTGMZPUSA-N 1 1 549.715 5.799 1 10 KKCFMO CC(=O)Nc1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCC[NH+]5CCN(C)CC5)cc4)C3=O)cc2)cc1 ZINC000653794528 562912952 /nfs/dbraw/zinc/91/29/52/562912952.db2.gz SFPDRNYPUILMPY-SWKFRHMKSA-N 1 1 602.782 5.859 1 10 KKCFMO C[N+](C)(C)Cc1cc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)ccc1O ZINC000049853468 717130462 /nfs/dbraw/zinc/13/04/62/717130462.db2.gz CPWQBANISSZEBK-UHFFFAOYSA-O 1 1 702.882 11.450 1 10 KKCFMO CCCCOc1cccc2c1nc1ccccc1c2NCCCCCCNc1c2ccccc2[nH+]c2c(OCCCC)cccc12 ZINC000005409514 561695732 /nfs/dbraw/zinc/69/57/32/561695732.db2.gz NZXVALHCRPCTQU-UHFFFAOYSA-N 1 1 614.834 10.532 1 10 KKCFMO COc1ccc([C@H]2Sc3ccccc3-n3c(C[N@@H+](C)CCc4ccc(OC)c(OC)c4)ccc32)cc1 ZINC000013651957 561723123 /nfs/dbraw/zinc/72/31/23/561723123.db2.gz KIYASJXFIUZQLU-SSEXGKCCSA-N 1 1 500.664 6.373 1 10 KKCFMO COC(=O)c1c2c(oc3c2C(=O)c2ccccc2C3=O)c2ccccc2c1OCCN1CC[NH+](Cc2ccc(C(F)(F)F)cc2)CC1 ZINC000028569291 561938006 /nfs/dbraw/zinc/93/80/06/561938006.db2.gz KFVUUCJHSYFHQN-UHFFFAOYSA-N 1 1 642.630 6.363 1 10 KKCFMO CCCCCc1ccc(C(=O)N(CC[NH+](CCCC)CCCC)Cc2ccc(N3CCN(C)CC3)cc2)cc1 ZINC000028604454 561940666 /nfs/dbraw/zinc/94/06/66/561940666.db2.gz IEHQTICWOKKGOQ-UHFFFAOYSA-N 1 1 534.833 6.716 1 10 KKCFMO CCOC(=O)N1CC[NH+](Cc2cc(Nc3cc(C(F)(F)F)nc(Nc4nc5cc(Cl)c(Cl)cc5[nH]4)n3)cc(-c3ccccc3)c2O)CC1 ZINC000028758565 561957219 /nfs/dbraw/zinc/95/72/19/561957219.db2.gz NUPLNAIXQYEFOJ-UHFFFAOYSA-N 1 1 701.537 7.812 1 10 KKCFMO C[C@@H]1CN(c2ccc(Cl)cc2)CC[N@H+]1C[C@H](O)COc1ccc2c(c1)CCCN2Cc1ccccc1 ZINC000040846825 562080318 /nfs/dbraw/zinc/08/03/18/562080318.db2.gz HPWUXBOOEFNNHT-LXFBAYGMSA-N 1 1 506.090 5.243 1 10 KKCFMO O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCNCCC[NH2+]CCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000044032091 562651754 /nfs/dbraw/zinc/65/17/54/562651754.db2.gz YXAFYQMDPYIMIP-UHFFFAOYSA-N 1 1 620.709 5.009 1 10 KKCFMO CC(C)(C)[NH2+]Cc1c([O-])cc(Nc2ccnc3cc(Cl)ccc32)c(C[NH2+]C(C)(C)C)c1-c1ccc(Cl)cc1 ZINC000044265381 562652807 /nfs/dbraw/zinc/65/28/07/562652807.db2.gz JUUFKFAPSBOAHD-UHFFFAOYSA-N 1 1 551.562 8.434 1 10 KKCFMO COc1ccc2nc3cc(Cl)ccc3c(Nc3ccc(Sc4ccc(Nc5c6ccc(Cl)cc6[nH+]c6ccc(OC)cc65)cc4)cc3)c2c1 ZINC000049722853 562672610 /nfs/dbraw/zinc/67/26/10/562672610.db2.gz MVJVLTYYCZCGGF-UHFFFAOYSA-N 1 1 699.663 12.052 1 10 KKCFMO COc1ccc2cc1Oc1cc3c(ccnc3Cc3ccc(cc3)COc3c(O)c4c(cc3OC)CC[N@H+](C)[C@H]4C2)cc1OC ZINC000049877638 562690223 /nfs/dbraw/zinc/69/02/23/562690223.db2.gz CDOJYPOTMCBEQY-LJAQVGFWSA-N 1 1 604.703 7.013 1 10 KKCFMO Cc1ccc2ccc(C[NH2+]CCCCCCCCCCNc3c4ccccc4[nH+]c4c3CCCC4)c([O-])c2n1 ZINC000053226585 562696543 /nfs/dbraw/zinc/69/65/43/562696543.db2.gz MRVWXRPDQGSSNS-UHFFFAOYSA-N 1 1 524.753 7.998 1 10 KKCFMO COc1cc(/C=C2\SC(=S)N(CCCCNc3cc[nH+]c4cc(Cl)ccc34)C2=O)cc(OC)c1OC ZINC000095591482 562775679 /nfs/dbraw/zinc/77/56/79/562775679.db2.gz UEHKPDIVNLPDJM-UCQKPKSFSA-N 1 1 544.098 6.008 1 10 KKCFMO C[C@@H](CO)N1C[C@H](C)[C@@H](C[N@@H+](C)Cc2ccc3c(c2)OCCN3C)OCc2ccccc2-c2c3ccccc3n(C)c2C1=O ZINC000095796141 562789147 /nfs/dbraw/zinc/78/91/47/562789147.db2.gz MCGBAAIIZRDNLV-UTKFAANNSA-N 1 1 596.772 5.164 1 10 KKCFMO CC[NH2+][C@@H]1C=C[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O ZINC000085592619 565148458 /nfs/dbraw/zinc/14/84/58/565148458.db2.gz IXNOSAQQAQLTSW-SPKFZPJQSA-N 1 1 643.825 5.204 1 10 biogenic,in-vitro KKCFMO CC[NH2+][C@@H]1CC[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O ZINC000085592620 565148521 /nfs/dbraw/zinc/14/85/21/565148521.db2.gz HSJNWMKPKKLGOD-SPKFZPJQSA-N 1 1 645.841 5.428 1 10 biogenic,in-vitro KKCFMO NCOc1cc(CCC(=O)C[C@H](O)[C@@H]2CC[C@H]3C[C@H](Cc4ccccc4)[C@@H]2c2cc(O)c(O)c(OC4CC[NH2+]CC4)c23)ccc1O ZINC000085625338 565158289 /nfs/dbraw/zinc/15/82/89/565158289.db2.gz QSDFOLZSMBXDJI-CKRVWVQXSA-N 1 1 630.782 5.022 1 10 biogenic,in-vitro KKCFMO NCOc1cc(CCC(=O)C[C@H](O)[C@@H]2C=C[C@H]3C[C@H](C4(c5ccccc5)CCCCC4)[C@@H]2c2cc(O)c(O)c(OC4CC[NH2+]CC4)c23)ccc1O ZINC000085625326 565158318 /nfs/dbraw/zinc/15/83/18/565158318.db2.gz DRWLXKBQQCAPKB-ZHRTZPMUSA-N 1 1 696.885 6.457 1 10 biogenic,in-vitro KKCFMO NCOc1cc(CCC(=O)C[C@H](O)[C@@H]2C=C[C@H]3C[C@H](Cc4ccccc4)[C@@H]2c2cc(O)c(O)c(O[C@@H]4CC[NH2+]CC45CCCC5)c23)ccc1O ZINC000085625289 565158320 /nfs/dbraw/zinc/15/83/20/565158320.db2.gz VMUOZUXHMIPEML-BNWWEMNUSA-N 1 1 682.858 5.968 1 10 biogenic,in-vitro KKCFMO CCCCCCOC(=O)[C@]12O[C@@]1(C/C=C(\C)C[C@H](Cc1ccc(O)cc1)c1cc[nH+]c(N)c1)C(=O)c1ccccc1C2=O ZINC000085592692 291927635 /nfs/dbraw/zinc/92/76/35/291927635.db2.gz PKLRLUPUGKLTEO-NZSBRXCESA-N 1 1 582.697 6.133 1 10 biogenic,in-vitro KKCFMO CC[NH2+][C@H]1C[C@H]2C=CCC[C@H]2C[C@@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CCc1ccnc(N)c1)C(=O)c1cccc(CC(C)C)c1C2=O ZINC000085592602 291942041 /nfs/dbraw/zinc/94/20/41/291942041.db2.gz SDFYSYXFAQETSX-UBJNBFJTSA-N 1 1 669.863 5.595 1 10 biogenic,in-vitro KKCFMO CCOc1cccc2c1nc1ccccc1c2NCCCCCCCCNc1c2ccccc2[nH+]c2c(OCC)cccc12 ZINC000005437502 561695911 /nfs/dbraw/zinc/69/59/11/561695911.db2.gz XXKWDHCVPGIHMF-UHFFFAOYSA-N 1 1 586.780 9.751 1 10 KKCFMO COc1ccc([C@@H]2Sc3ccccc3-n3c(C[N@@H+](C)CCc4ccc(OC)c(OC)c4)ccc32)cc1 ZINC000013651956 561723165 /nfs/dbraw/zinc/72/31/65/561723165.db2.gz KIYASJXFIUZQLU-PMERELPUSA-N 1 1 500.664 6.373 1 10 KKCFMO CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)[N@@H+](C)Cc1ccc(N(C)C)cc1 ZINC000026282524 561779310 /nfs/dbraw/zinc/77/93/10/561779310.db2.gz MQCXCVXRRAKLPR-ACHIHNKUSA-N 1 1 600.804 5.461 1 10 KKCFMO Cc1c(C[N@@H+](CCc2ccc(Cl)cc2)C2CCN(C(=O)c3c(F)cccc3F)CC2)c(=O)n(-c2ccc(N)cc2)n1C ZINC000028897778 561979363 /nfs/dbraw/zinc/97/93/63/561979363.db2.gz AQIPJIQPPWTJAY-UHFFFAOYSA-N 1 1 594.106 5.348 1 10 KKCFMO C[C@H]1CCCCCCC[N@@H+](CCCn2cc(-c3c(O)c(=O)cc4[nH]cccc3-4)c(-c3c(O)c(=O)cc4[nH]cccc3-4)c2)C1 ZINC000049804022 562686351 /nfs/dbraw/zinc/68/63/51/562686351.db2.gz LGDWVQUZDQKWEQ-QHCPKHFHSA-N 1 1 580.729 7.423 1 10 KKCFMO Cc1cc(C)nc(NS(=O)(=O)c2ccc(Nc3c4ccc(Cl)cc4nc4c(C(=O)NCC[NH+](C)C)cccc43)cc2)n1 ZINC000073241238 562736931 /nfs/dbraw/zinc/73/69/31/562736931.db2.gz ZCFBPOGNDPZKBT-UHFFFAOYSA-N 1 1 604.136 5.284 1 10 KKCFMO O=C(CNCc1cccc(C(F)(F)F)c1)Nc1cccc2c1C(=O)c1c(NC(=O)C[NH2+]Cc3cccc(C(F)(F)F)c3)cccc1C2=O ZINC000082175668 562741677 /nfs/dbraw/zinc/74/16/77/562741677.db2.gz ILAWSRJDOMLSSS-UHFFFAOYSA-N 1 1 668.594 5.956 1 10 KKCFMO Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3ccc4[nH+]c5ccccc5c(Nc5ccc(S(N)(=O)=O)cc5)c4c3)cc2)n1 ZINC000082182194 562742161 /nfs/dbraw/zinc/74/21/61/562742161.db2.gz MAPBZANUHODCPE-UHFFFAOYSA-N 1 1 653.746 5.239 1 10 KKCFMO COc1ccc(/C=C2\SC(=S)N(CCCNc3cc[nH+]c4cc(Cl)ccc34)C2=O)c2ccccc12 ZINC000095589178 562774912 /nfs/dbraw/zinc/77/49/12/562774912.db2.gz NMYABONWEJFWOZ-MYYYXRDXSA-N 1 1 520.079 6.753 1 10 KKCFMO C[C@@H](CO)N1C[C@@H](C)[C@@H](C[N@@H+](C)Cc2ccc(C(F)(F)F)cc2)OCCCC[C@H](C)Oc2ccc(N(C)C)cc2C1=O ZINC000095773679 562788984 /nfs/dbraw/zinc/78/89/84/562788984.db2.gz ZFFZXEWYNKASTE-DLWGQWRRSA-N 1 1 593.731 5.699 1 10 KKCFMO CN1CC[NH+](CCCOc2ccc(N3C(=O)/C(=C/c4ccc(Oc5ccc(S(C)(=O)=O)cc5)cc4)SC3=S)cc2)CC1 ZINC000205105725 562874973 /nfs/dbraw/zinc/87/49/73/562874973.db2.gz UOOWTBGFMRENNI-IADYIPOJSA-N 1 1 623.822 5.305 1 10 KKCFMO Cc1ccc(Oc2ccc(/C=C3\SC(=S)N(c4ccc(OCCC[NH+]5CCN(C)CC5)cc4)C3=O)cc2)cc1 ZINC000205105651 562874980 /nfs/dbraw/zinc/87/49/80/562874980.db2.gz BZOUUBIRKYGNHF-IADYIPOJSA-N 1 1 559.757 6.209 1 10 KKCFMO