smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(C(=O)NCC2CCN(C(N)=[NH2+])CC2)cc1OCCc1ccc(Cl)cc1Cl ZINC000000595115 562918309 /nfs/dbraw/zinc/91/83/09/562918309.db2.gz DIBNTRMJSBDGEX-UHFFFAOYSA-N 1 0 479.408 3.959 1 0 JHAFRO COc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000003780119 562927764 /nfs/dbraw/zinc/92/77/64/562927764.db2.gz NBWSZUBDTQVNLG-RBBKRZOGSA-N 1 0 464.484 3.880 1 0 JHAFRO CCCCNC(=O)[C@@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](Cc1ccc(C(C)(C)C)c(OCC(N)=O)c1)C(C)C ZINC000003960684 562930997 /nfs/dbraw/zinc/93/09/97/562930997.db2.gz PJHHGAVXRVNVSH-OHCFRWENSA-N 1 0 491.717 3.684 1 0 JHAFRO CC[NH+](CC)CCCn1c(-c2ccccc2)nc2c1nc(C)nc2N(CCOC)CCOC ZINC000008017602 562938483 /nfs/dbraw/zinc/93/84/83/562938483.db2.gz UQEVNHDGPHNMHO-UHFFFAOYSA-N 1 0 454.619 3.633 1 0 JHAFRO Cc1c(F)c(Oc2cccc(N(C)C)c2)nc(Oc2cc(C(N)=[NH2+])ccc2NS(C)(=O)=O)c1F ZINC000013474059 562966637 /nfs/dbraw/zinc/96/66/37/562966637.db2.gz ZUWOHLACCFNSLD-UHFFFAOYSA-N 1 0 491.520 3.974 1 0 JHAFRO Cn1cnnc1-c1ccc2c(c1)c(C1CC[NH+](CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 ZINC000013493006 562970078 /nfs/dbraw/zinc/97/00/78/562970078.db2.gz FGCMVLRDXLMALY-UHFFFAOYSA-N 1 0 487.583 3.770 1 0 JHAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2nc3ccccc3n3cccc23)CC1 ZINC000013525819 562971426 /nfs/dbraw/zinc/97/14/26/562971426.db2.gz KWGKDFPPFUUSKQ-UHFFFAOYSA-N 1 0 457.578 3.828 1 0 JHAFRO NC(=[NH2+])c1ccc(CNC(=O)Cn2c(=O)c(NC3CCCCC3)nc(Cl)c2-c2ccccc2)cc1 ZINC000013527025 562971666 /nfs/dbraw/zinc/97/16/66/562971666.db2.gz PRABLKQOJPKXPH-UHFFFAOYSA-N 1 0 493.011 3.909 1 0 JHAFRO COc1ccc(C(=O)N[C@@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2ccnc3ccccc32)cc1 ZINC000013534891 562972592 /nfs/dbraw/zinc/97/25/92/562972592.db2.gz UMLJXOFHKMQVES-AREMUKBSSA-N 1 0 474.605 3.951 1 0 JHAFRO C[C@@H](NC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CC[NH+](C)C)c1ccccc1 ZINC000013557187 562973951 /nfs/dbraw/zinc/97/39/51/562973951.db2.gz JSBLJFPGKGASNL-GOSISDBHSA-N 1 0 489.620 3.636 1 0 JHAFRO COc1cc2ccn([C@H]3CCC[N@H+](CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC ZINC000013558911 562974443 /nfs/dbraw/zinc/97/44/43/562974443.db2.gz IIYXXSYZNDBPEY-IBGZPJMESA-N 1 0 466.534 3.853 1 0 JHAFRO [NH3+]CCc1c[nH]c2ccc(C[C@@H]3NC(=O)N(Cc4cccc(C(=O)Nc5ccccc5)c4)C3=O)cc12 ZINC000013603494 562978544 /nfs/dbraw/zinc/97/85/44/562978544.db2.gz SRIUFSJBXOVUBJ-VWLOTQADSA-N 1 0 481.556 3.585 1 0 JHAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3CCc3ccccc32)CC1 ZINC000013766199 562990609 /nfs/dbraw/zinc/99/06/09/562990609.db2.gz YFANKMUKNLRNPB-ONHYFPECSA-N 1 0 459.634 3.932 1 0 JHAFRO C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)CC[NH2+]1 ZINC000013796252 562993112 /nfs/dbraw/zinc/99/31/12/562993112.db2.gz QYPFPYWPJZLAOL-ZDUSSCGKSA-N 1 0 465.476 3.580 1 0 JHAFRO C[NH+](C)CCCNC(=O)/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1 ZINC000013861829 563002637 /nfs/dbraw/zinc/00/26/37/563002637.db2.gz JKAXXKYYTNYYGM-MDZDMXLPSA-N 1 0 497.397 3.699 1 0 JHAFRO Cc1nc2cc(-c3c[nH]c(=O)c(C(=O)Nc4ccc(CN5CC[NH+](C)CC5)cc4)c3)ccc2s1 ZINC000022935287 563018932 /nfs/dbraw/zinc/01/89/32/563018932.db2.gz BWPDVSFMPUAKCS-UHFFFAOYSA-N 1 0 473.602 3.960 1 0 JHAFRO CN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)OCC(C)(C)C)C(=[NH2+])N2)C1CCCCC1 ZINC000026252613 563024533 /nfs/dbraw/zinc/02/45/33/563024533.db2.gz OYOKUCRYUNATTC-UHFFFAOYSA-N 1 0 472.630 3.988 1 0 JHAFRO COc1cccc(COc2ccc([C@@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)c1 ZINC000027211469 563042031 /nfs/dbraw/zinc/04/20/31/563042031.db2.gz COJSZUJTKLRWGI-QGZVFWFLSA-N 1 0 475.549 3.557 1 0 JHAFRO NC(=[NH2+])c1ccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3c(F)ccc(F)c3F)cc2)cc1 ZINC000028108652 563056416 /nfs/dbraw/zinc/05/64/16/563056416.db2.gz CVEUDLKBSNVVRZ-UHFFFAOYSA-N 1 0 477.468 3.510 1 0 JHAFRO CNC(=[NH2+])c1cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c(C)c1 ZINC000028703715 563075087 /nfs/dbraw/zinc/07/50/87/563075087.db2.gz WGPYWDLNUPWWNN-GOSISDBHSA-N 1 0 450.930 3.570 1 0 JHAFRO CCN1C(=O)N(Cc2ccccc2F)C2(CC[NH+](Cc3ccc(-n4ccnc4)cc3)CC2)C1=O ZINC000028704466 563075143 /nfs/dbraw/zinc/07/51/43/563075143.db2.gz MTRPUUNNZYWHTB-UHFFFAOYSA-N 1 0 461.541 3.830 1 0 JHAFRO O=C(NCCC1CCN(c2cc[nH+]cc2)CC1)c1[nH]nc(NC(=O)c2ccccc2Cl)c1F ZINC000028711969 563076648 /nfs/dbraw/zinc/07/66/48/563076648.db2.gz KUEYVSCPUYPBRM-UHFFFAOYSA-N 1 0 470.936 3.886 1 0 JHAFRO Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CN6CCC[NH2+]CC6)c45)ccc32)c1 ZINC000028817168 563079643 /nfs/dbraw/zinc/07/96/43/563079643.db2.gz ZMUYXYMWLSIFRR-UHFFFAOYSA-N 1 0 470.556 3.805 1 0 JHAFRO O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OCCC[NH+]3CCCCC3)cc2)C(=O)C1 ZINC000028870231 563084162 /nfs/dbraw/zinc/08/41/62/563084162.db2.gz FGGCGPLSTQDAGY-UHFFFAOYSA-N 1 0 457.521 3.709 1 0 JHAFRO CN1Cc2cc(OCCC[NH+]3CCC(F)CC3)ccc2[C@@H](c2ccc(S(C)(=O)=O)cc2)C1 ZINC000028893169 563085372 /nfs/dbraw/zinc/08/53/72/563085372.db2.gz QRFMINZAYREUQJ-RUZDIDTESA-N 1 0 460.615 3.870 1 0 JHAFRO [NH3+]C1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 ZINC000028902971 563086273 /nfs/dbraw/zinc/08/62/73/563086273.db2.gz WDJUUISIVREQHL-UHFFFAOYSA-N 1 0 470.556 3.933 1 0 JHAFRO O=S(=O)(NCCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Br ZINC000029125551 563094827 /nfs/dbraw/zinc/09/48/27/563094827.db2.gz CZLHNSIYJXDSCN-UHFFFAOYSA-N 1 0 487.847 3.755 1 0 JHAFRO COc1ccc([C@@H](c2cccs2)c2ccc(OC[C@H](O)C[NH2+]CCCN3CCOCC3)cc2)cc1 ZINC000029130395 563096992 /nfs/dbraw/zinc/09/69/92/563096992.db2.gz BFPQFNGSWKFGBF-UFHPHHKVSA-N 1 0 496.673 3.989 1 0 JHAFRO C[C@H](Cc1cccc(CC(=O)NCC2CCCCCC2)c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1 ZINC000029131108 563097099 /nfs/dbraw/zinc/09/70/99/563097099.db2.gz JJXUFDHQIOWCIN-HRFSGMKKSA-N 1 0 468.638 3.768 1 0 JHAFRO Cc1noc(C)c1C(=O)N1C[C@@H]2C[N@@H+](CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 ZINC000035783877 563120275 /nfs/dbraw/zinc/12/02/75/563120275.db2.gz GCVTWZLIFHQGCQ-VXNXHJTFSA-N 1 0 464.610 3.733 1 0 JHAFRO Cn1c(-c2ccc(C(F)(F)F)cc2)cc2cnn(-c3ccc(N4CC[C@H]([NH+](C)C)C4)nc3)c(=O)c21 ZINC000035985443 563121679 /nfs/dbraw/zinc/12/16/79/563121679.db2.gz NZDZGLHHMZPWFD-FQEVSTJZSA-N 1 0 482.510 3.945 1 0 JHAFRO Cn1c(=O)nc(NC2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccc3c(c2)OCO3)c2cc(Cl)ccc21 ZINC000036126657 563122513 /nfs/dbraw/zinc/12/25/13/563122513.db2.gz HKBQLXYNZOLAHS-AYHJJNSGSA-N 1 0 452.942 3.923 1 0 JHAFRO CC(C)(C)OC(=O)N1CCC(C[NH2+]C[C@@](O)(Cn2cncn2)c2ccc(Cl)cc2Cl)CC1 ZINC000040392625 563138011 /nfs/dbraw/zinc/13/80/11/563138011.db2.gz FXTVTBCEETWCEK-JOCHJYFZSA-N 1 0 484.428 3.709 1 0 JHAFRO C[C@@H](c1nc(-c2ccc(S(C)(=O)=O)cc2Cl)no1)[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000040421238 563141516 /nfs/dbraw/zinc/14/15/16/563141516.db2.gz OTZXRISPQCJEIY-VVVCHXIZSA-N 1 0 459.877 3.884 1 0 JHAFRO O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1 ZINC000040429324 563143353 /nfs/dbraw/zinc/14/33/53/563143353.db2.gz XZQMGGFIVXLGME-MFYRZQASSA-N 1 0 496.607 3.908 1 0 JHAFRO OC[C@@]1(CCCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H](O5)[C@@H]1O ZINC000040631834 563147143 /nfs/dbraw/zinc/14/71/43/563147143.db2.gz OWQDJHTYJXDHSA-UWGZYQFOSA-N 1 0 475.629 3.814 1 0 JHAFRO CN(C(=O)c1cc2n(n1)CCN(CCc1ccc(C[NH+]3CCCCC3)cc1)C2=O)c1ccccc1 ZINC000040764282 563148199 /nfs/dbraw/zinc/14/81/99/563148199.db2.gz FJWKOGQDJWCCEF-UHFFFAOYSA-N 1 0 471.605 3.844 1 0 JHAFRO COCCN(C(=O)COc1ccc(Cl)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[C@@H]1[NH+](C)C ZINC000040865726 563150993 /nfs/dbraw/zinc/15/09/93/563150993.db2.gz URNXZPMTXANSSI-OFVILXPXSA-N 1 0 477.001 3.829 1 0 JHAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(CNC(=O)CCCc2ccccc2)CC1 ZINC000040951823 563159728 /nfs/dbraw/zinc/15/97/28/563159728.db2.gz WMVUIFFSYBXFRY-UHFFFAOYSA-N 1 0 488.028 3.939 1 0 JHAFRO O=C(Cc1ccccc1Cl)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1 ZINC000043014168 563164448 /nfs/dbraw/zinc/16/44/48/563164448.db2.gz VQBWWRUMDKMYBR-QFIPXVFZSA-N 1 0 454.954 3.799 1 0 JHAFRO O=C(NCCc1ccc(OCC[NH+]2CCCC2)c(Br)c1)c1cc(Br)c[nH]1 ZINC000043078443 563166895 /nfs/dbraw/zinc/16/68/95/563166895.db2.gz ZTYKAZHGHHZJJO-UHFFFAOYSA-N 1 0 485.220 3.987 1 0 JHAFRO COc1ccc(C[NH2+]C2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NC2CCC2)c(C)c1 ZINC000045168354 563173654 /nfs/dbraw/zinc/17/36/54/563173654.db2.gz LDWYCIPJDAANQS-UHFFFAOYSA-N 1 0 457.640 3.685 1 0 JHAFRO Cc1cc(NC(=O)NCC[NH+]2CCC(NC(=O)c3ccc(C(F)(F)F)cc3)CC2)c2ccccc2n1 ZINC000045187174 563174319 /nfs/dbraw/zinc/17/43/19/563174319.db2.gz FYFRUEXDABZCIV-UHFFFAOYSA-N 1 0 499.537 4.000 1 0 JHAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc5c(c4)NC(=O)C(C)(C)O5)CC3)c2c1 ZINC000045201408 563178235 /nfs/dbraw/zinc/17/82/35/563178235.db2.gz PKUIATJULABSFZ-VWLOTQADSA-N 1 0 490.604 3.641 1 0 JHAFRO Cc1cc(-c2cccc(C[NH2+]C3CCN(C)CC3)c2)ccc1S(=O)(=O)NCCc1ccccn1 ZINC000045228088 563180352 /nfs/dbraw/zinc/18/03/52/563180352.db2.gz KRJVBHJASHGXMT-UHFFFAOYSA-N 1 0 478.662 3.762 1 0 JHAFRO CNC(=O)c1cnc(N2CCN(C3CC[NH+](Cc4ccc(Cl)cc4)CC3)CC2)c(Cl)c1 ZINC000045244947 563181434 /nfs/dbraw/zinc/18/14/34/563181434.db2.gz NPUSBVULRVXZBZ-UHFFFAOYSA-N 1 0 462.425 3.535 1 0 JHAFRO [NH2+]=C1N[C@](c2ccc3c(c2)OC(F)(F)O3)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12 ZINC000045245377 563181748 /nfs/dbraw/zinc/18/17/48/563181748.db2.gz MMUYGEDDWAWBAB-QHCPKHFHSA-N 1 0 465.435 3.885 1 0 JHAFRO Cc1nc(SCc2cc(N3CCS(=O)(=O)CC3)cc(NCc3cccc(C)n3)[nH+]2)oc1C ZINC000045245714 563181768 /nfs/dbraw/zinc/18/17/68/563181768.db2.gz DLJVHOHIVQJGAG-UHFFFAOYSA-N 1 0 473.624 3.529 1 0 JHAFRO CNC(=O)c1cnc(N2CCN([C@H]3CC[N@H+](Cc4ccc(Cl)cc4)[C@@H](C)C3)CC2)c(Cl)c1 ZINC000045254744 563182397 /nfs/dbraw/zinc/18/23/97/563182397.db2.gz JFLKYMMSUKNRQT-UWJYYQICSA-N 1 0 476.452 3.923 1 0 JHAFRO C[C@@H]1CCCC[N@@H+]1CCCNc1ncc(C(=O)NC[C@@H]2CCCO2)c(NCCc2ccccc2)n1 ZINC000045317323 563187555 /nfs/dbraw/zinc/18/75/55/563187555.db2.gz OBFLKUHVJKMSEP-GGAORHGYSA-N 1 0 480.657 3.716 1 0 JHAFRO C[N@@H+]1CCC[C@H](CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3SC4)c2C2CC2)C1 ZINC000045369408 563193623 /nfs/dbraw/zinc/19/36/23/563193623.db2.gz GXHZLBMKWXGGOS-MRXNPFEDSA-N 1 0 460.607 3.884 1 0 JHAFRO COc1ccc2cc3[n+](cc2c1OCCCOn1nnc2ccccc21)CCc1cc2c(cc1-3)OCO2 ZINC000045388323 563194797 /nfs/dbraw/zinc/19/47/97/563194797.db2.gz PCTZSDXYRFTDPX-UHFFFAOYSA-N 1 0 497.531 3.730 1 0 JHAFRO OC[C@@]1(CCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CCC2)[C@@H](O5)[C@@H]1O ZINC000058482391 563206609 /nfs/dbraw/zinc/20/66/09/563206609.db2.gz HPOFBTJVKIPQOL-UHTUKGRDSA-N 1 0 475.629 3.814 1 0 JHAFRO OC[C@@]1(CCCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@@H](O5)[C@@H]1O ZINC000058500470 563206673 /nfs/dbraw/zinc/20/66/73/563206673.db2.gz OWQDJHTYJXDHSA-UHTUKGRDSA-N 1 0 475.629 3.814 1 0 JHAFRO CC(C)NC(=O)Cn1c(=O)c2cc(OC[C@H]3CCC[N@H+](C)C3)cn2cc1-c1cccc(Cl)c1 ZINC000058583299 563207905 /nfs/dbraw/zinc/20/79/05/563207905.db2.gz MVFHCGZNTFNKJF-SFHVURJKSA-N 1 0 471.001 3.667 1 0 JHAFRO c1snnc1-c1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000058591622 563208158 /nfs/dbraw/zinc/20/81/58/563208158.db2.gz DPEPLUFCOTXIJN-VWLOTQADSA-N 1 0 486.649 3.890 1 0 JHAFRO COc1cccc(C[NH+]2CCC(C(=O)N[C@@H](c3ccc4c(c3)OCO4)c3ccccn3)CC2)c1 ZINC000061905627 563210334 /nfs/dbraw/zinc/21/03/34/563210334.db2.gz BYALIGMEKWWECW-SANMLTNESA-N 1 0 459.546 3.937 3 0 JHAFRO CCc1nc2ccc(C(=O)NCCc3ccccn3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061907766 563210685 /nfs/dbraw/zinc/21/06/85/563210685.db2.gz FHLHBBQVOUTBSZ-UHFFFAOYSA-N 1 0 450.631 3.678 3 0 JHAFRO CCc1nc2ccc(C(=O)Nc3ccc(C(N)=O)cc3)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061908897 563210831 /nfs/dbraw/zinc/21/08/31/563210831.db2.gz LYTBECYTMHIMJP-UHFFFAOYSA-N 1 0 464.614 3.662 3 0 JHAFRO CC[C@H](O)[C@@H]1C[C@H](Cc2ccccc2)C[C@H]2[C@@H]3C(=CCC[N@H+]12)O/C(=C1/OC(=O)C(CO)=C1OC)[C@H]3C ZINC000085532435 560072810 /nfs/dbraw/zinc/07/28/10/560072810.db2.gz NGTUMELONWMGOS-UVZXOZJMSA-N 1 0 495.616 3.681 1 0 biogenic,in-vitro JHAFRO Cc1cc(CCCCOCCCCCC[NH2+]C[C@H](O)c2ccc(O)c(CO)c2)cc(NC(N)=O)c1 ZINC000003817599 562929042 /nfs/dbraw/zinc/92/90/42/562929042.db2.gz DBESJEGRRAZRSW-SANMLTNESA-N 1 0 487.641 3.906 1 0 JHAFRO NC(=O)Nc1cccc(CCCCOCCCCCC[NH2+]C[C@H](O)c2ccc(O)c(CO)c2)c1 ZINC000003817602 562929063 /nfs/dbraw/zinc/92/90/63/562929063.db2.gz SMATUXQRFZGOCR-VWLOTQADSA-N 1 0 473.614 3.598 1 0 JHAFRO COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCC[NH+]2CCCC2)[C@H]1c1c[nH]c2ccccc21 ZINC000003957823 562930921 /nfs/dbraw/zinc/93/09/21/562930921.db2.gz XNKBTTRVIUAKCQ-CLJLJLNGSA-N 1 0 474.605 3.697 3 0 JHAFRO CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CC[NH+](Cc1ccc3c(c1)OCCO3)CC2 ZINC000003965128 562931148 /nfs/dbraw/zinc/93/11/48/562931148.db2.gz VBONNDPACFTZMX-QHCPKHFHSA-N 1 0 483.653 3.890 1 0 in-vitro JHAFRO CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3)nc2N1C1CCCC1 ZINC000003986141 562931535 /nfs/dbraw/zinc/93/15/35/562931535.db2.gz MOIBHLHUAXJLCW-JOCHJYFZSA-N 1 0 491.640 3.548 1 0 JHAFRO Cc1ccc(CNC(=O)Cc2cccc(C[C@@H](C)[NH2+]C[C@H](O)c3ccc(O)c(CO)c3)c2)cc1C ZINC000006718006 562938152 /nfs/dbraw/zinc/93/81/52/562938152.db2.gz DPFWSIICNUMXEQ-PIKZIKFNSA-N 1 0 476.617 3.614 1 0 JHAFRO C[C@@H](NC(=O)c1cccnc1)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000012022612 562958418 /nfs/dbraw/zinc/95/84/18/562958418.db2.gz WKJQEXUBNVOJRD-HXUWFJFHSA-N 1 0 452.562 3.889 1 0 JHAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccc(OC)cc2CC3)c1C1CC1 ZINC000012130172 562959299 /nfs/dbraw/zinc/95/92/99/562959299.db2.gz AZMWBGQGKRRJNK-HXUWFJFHSA-N 1 0 472.593 3.528 1 0 JHAFRO Cn1ncnc1-c1ccc2c(c1)c(C1CC[NH+](CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 ZINC000013493007 562970090 /nfs/dbraw/zinc/97/00/90/562970090.db2.gz CLSRMUGSDHADPG-UHFFFAOYSA-N 1 0 487.583 3.770 1 0 JHAFRO Cc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC[NH+](C)C)C2=O)c1 ZINC000013732702 562985525 /nfs/dbraw/zinc/98/55/25/562985525.db2.gz WHGIYSAHSDUFNI-RUZDIDTESA-N 1 0 455.562 3.888 1 0 JHAFRO [NH3+]CCCCNC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1 ZINC000013779779 562991508 /nfs/dbraw/zinc/99/15/08/562991508.db2.gz XSTKTMFJIRQIMS-AREMUKBSSA-N 1 0 485.632 3.704 1 0 JHAFRO Oc1ccc2c3c1O[C@H]1c4ncnc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000013800215 562993911 /nfs/dbraw/zinc/99/39/11/562993911.db2.gz IYCXSNQPBFJUDA-OZBXUNDUSA-N 1 0 453.542 3.548 1 0 JHAFRO O=C(NC1CC[NH+](Cc2cccc(CO)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 ZINC000013835847 563001534 /nfs/dbraw/zinc/00/15/34/563001534.db2.gz DOPPWUHKJURUAH-GJZUVCINSA-N 1 0 458.549 3.583 1 0 JHAFRO CN(C(=O)[C@H](Cc1ccc(CC[NH3+])cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 ZINC000013862397 563002804 /nfs/dbraw/zinc/00/28/04/563002804.db2.gz ONZJLWKBZFXGMH-SANMLTNESA-N 1 0 479.646 3.632 1 0 JHAFRO COc1cc2c(cc1OC)C1=[NH+]O[C@@H](CN3CCN(C/C=C(\C)c4ccccc4)CC3)[C@@H]1CN2 ZINC000022933259 563018679 /nfs/dbraw/zinc/01/86/79/563018679.db2.gz MNYRTHFYWWGGTK-WDAWEKNVSA-N 1 0 462.594 3.570 1 0 JHAFRO O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1)C1CC[NH2+]CC1 ZINC000026272155 563025097 /nfs/dbraw/zinc/02/50/97/563025097.db2.gz GHMCJJWIKXYQQK-HHHXNRCGSA-N 1 0 484.644 3.701 1 0 JHAFRO COc1cc2oc(=O)cc(COC(=O)/C=C/c3ccc(OCC[NH+](C)C)cc3)c2cc1OC ZINC000026393763 563027301 /nfs/dbraw/zinc/02/73/01/563027301.db2.gz CLBPARPNOOPCTN-JXMROGBWSA-N 1 0 453.491 3.507 1 0 JHAFRO CCOC(=O)C1=C(COC[C@](C)(O)C[NH3+])NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000026479070 563028246 /nfs/dbraw/zinc/02/82/46/563028246.db2.gz CPOJOHOXFOAJAM-ICZBMXHDSA-N 1 0 487.380 3.511 1 0 JHAFRO COc1ccc2cc(S(=O)(=O)N[C@@H](Cc3ccc(C[NH3+])cc3)C(=O)N(C)C3CCCC3)ccc2c1 ZINC000026575595 563030421 /nfs/dbraw/zinc/03/04/21/563030421.db2.gz BDMUHVMXOXBHES-SANMLTNESA-N 1 0 495.645 3.598 1 0 JHAFRO COc1cc2c(cc1OC)C1=NO[C@H](CN3CC[NH+](Cc4cc5ccccc5s4)CC3)[C@@H]1CO2 ZINC000026655862 563032399 /nfs/dbraw/zinc/03/23/99/563032399.db2.gz IHCKEJIXIYLTFT-GBXCKJPGSA-N 1 0 479.602 3.848 1 0 JHAFRO COc1cc2c(cc1OC)C1=NO[C@H](CN3CC[NH+](Cc4csc5ccccc45)CC3)[C@H]1CO2 ZINC000026657469 563032479 /nfs/dbraw/zinc/03/24/79/563032479.db2.gz SNKCREOVGWDJDI-HYBUGGRVSA-N 1 0 479.602 3.848 1 0 JHAFRO C[n+]1cccc(C(=O)OCCOCCOCCn2ccc3cc(OCc4ccccc4)ccc32)c1 ZINC000026996179 563038836 /nfs/dbraw/zinc/03/88/36/563038836.db2.gz YKUXOFRMRNLOJO-UHFFFAOYSA-N 1 0 475.565 3.935 1 0 JHAFRO COc1ccc(S(=O)(=O)N2CCCc3c(Cl)cc(Cl)cc32)cc1N1CC[NH2+]CC1 ZINC000027640007 563048034 /nfs/dbraw/zinc/04/80/34/563048034.db2.gz BPIIEZVZIXRCMW-UHFFFAOYSA-N 1 0 456.395 3.553 1 0 JHAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCSc2nnc(C(F)(F)F)n2C)CC1 ZINC000027986781 563053796 /nfs/dbraw/zinc/05/37/96/563053796.db2.gz ITRIISXCJKRREA-UHFFFAOYSA-N 1 0 485.576 3.850 1 0 JHAFRO CO[C@@H](C)C(=O)OCC1(N(C(=O)[C@H](C)OC)c2ccccc2)CC[NH+](CCc2cccs2)CC1 ZINC000028016784 563055074 /nfs/dbraw/zinc/05/50/74/563055074.db2.gz CDHJITUHOCSPJU-SFTDATJTSA-N 1 0 488.650 3.771 1 0 JHAFRO [NH3+]Cc1ccc(Cl)cc1CNC(=O)Cc1c(Cl)ccc(NCC(F)(F)c2ccccn2)[n+]1[O-] ZINC000028524898 563067399 /nfs/dbraw/zinc/06/73/99/563067399.db2.gz VJQIKUGGCYINJF-UHFFFAOYSA-N 1 0 496.345 3.543 1 0 JHAFRO COc1ccccc1N1CC[NH+](CC[C@H](O)CNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1 ZINC000028711346 563076381 /nfs/dbraw/zinc/07/63/81/563076381.db2.gz DFRZQKVBIWCZAV-DEOSSOPVSA-N 1 0 471.601 3.569 1 0 JHAFRO COc1ccc([C@@H]2C[N@H+](C)Cc3cc(OCCCN4CCN(C(=O)C(C)C)CC4)ccc32)cc1 ZINC000028818170 563080034 /nfs/dbraw/zinc/08/00/34/563080034.db2.gz IHQGRRRYHOHPFV-MHZLTWQESA-N 1 0 465.638 3.842 1 0 JHAFRO CC(C)CCn1c2ccc(C[NH3+])cc2nc1CN1c2ccccc2S(=O)(=O)N(C2CC2)C1=O ZINC000028824561 563081965 /nfs/dbraw/zinc/08/19/65/563081965.db2.gz HNHATTVHBPHBOG-UHFFFAOYSA-N 1 0 467.595 3.834 1 0 JHAFRO [NH3+][C@H]1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1 ZINC000028903025 563086416 /nfs/dbraw/zinc/08/64/16/563086416.db2.gz VSXDSBHUFXBAHM-NRFANRHFSA-N 1 0 456.529 3.543 1 0 JHAFRO CC(=O)N1CC[C@H](c2ccc(F)cc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H]([NH3+])C(C)C)CC1 ZINC000029041122 563091604 /nfs/dbraw/zinc/09/16/04/563091604.db2.gz BNWZLYBYTDGSQA-DURWQBQJSA-N 1 0 480.628 3.843 1 0 JHAFRO COc1cccc(C[NH+](C)C)c1OCC(=O)Nc1cc(-n2nc(C)cc2C)nc(-c2ccc(C)o2)n1 ZINC000029041698 563091698 /nfs/dbraw/zinc/09/16/98/563091698.db2.gz VXQXNOLFVCYRIO-UHFFFAOYSA-N 1 0 490.564 3.935 1 0 JHAFRO C[NH2+]Cc1ccc(-c2ccc(OC[C@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 ZINC000029047484 563092619 /nfs/dbraw/zinc/09/26/19/563092619.db2.gz OMINASKMSNCOJO-RUZDIDTESA-N 1 0 450.489 3.910 1 0 JHAFRO COc1ccc([C@H](c2cccs2)c2ccc(OC[C@H](O)CN3CC[NH+](C)CC3)cc2)cc1 ZINC000029130301 563096933 /nfs/dbraw/zinc/09/69/33/563096933.db2.gz ARDUZGNKOIJBPK-GJZUVCINSA-N 1 0 452.620 3.924 1 0 JHAFRO CN(C(=O)CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2cc[nH+]c(N)c2)CC1 ZINC000029131764 563097241 /nfs/dbraw/zinc/09/72/41/563097241.db2.gz PDIYLGYZWUIGJD-UHFFFAOYSA-N 1 0 487.025 3.762 1 0 JHAFRO NC(=O)c1ccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)cc1 ZINC000034013707 563111730 /nfs/dbraw/zinc/11/17/30/563111730.db2.gz NRSWDNMMJZYTGV-UHFFFAOYSA-N 1 0 458.497 3.962 1 0 JHAFRO [NH3+]CCNc1nnc(-c2ccc(F)c(F)c2Nc2ccc(I)cc2F)o1 ZINC000034285190 563112939 /nfs/dbraw/zinc/11/29/39/563112939.db2.gz FPDWDLAITHFTTP-UHFFFAOYSA-N 1 0 475.212 3.873 1 0 in-vivo JHAFRO C[NH+](C)[C@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc21 ZINC000034643282 563114440 /nfs/dbraw/zinc/11/44/40/563114440.db2.gz DVYGPZVASBLCGL-OCSRFSMESA-N 1 0 466.028 3.646 1 0 JHAFRO O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+]CCSCCC[NH2+]CCc1ccccc1Cl)ccc2[O-] ZINC000034946327 563117580 /nfs/dbraw/zinc/11/75/80/563117580.db2.gz OSNANICDBBZIMG-IBGZPJMESA-N 1 0 482.071 3.527 1 0 JHAFRO CCC[C@H](O)[C@H](C[NH2+]Cc1ccc(C)cc1C)NC(=O)CC(=O)Nc1cc(N)cc(C(F)(F)F)c1 ZINC000038336491 563133859 /nfs/dbraw/zinc/13/38/59/563133859.db2.gz WUKMKDNVSITAED-VXKWHMMOSA-N 1 0 494.558 3.669 1 0 JHAFRO [NH3+][C@H](COc1cncc(-c2ccc3[nH]nc(N4CCOCC4)c3c2)c1)Cc1c[nH]c2ccccc12 ZINC000038413280 563134375 /nfs/dbraw/zinc/13/43/75/563134375.db2.gz NGPZTKSXKYXUFA-NRFANRHFSA-N 1 0 468.561 3.892 1 0 JHAFRO Cc1csc(NC(=O)N[C@]2(C)CN(C)C(=O)O[C@H]2C[N@@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)n1 ZINC000040395690 563139312 /nfs/dbraw/zinc/13/93/12/563139312.db2.gz PUMZOGIVDCNTEI-VAXXYWNWSA-N 1 0 489.617 3.876 1 0 JHAFRO Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CC[N@H+](CCO)C3)CC2)nc1 ZINC000040406896 563140283 /nfs/dbraw/zinc/14/02/83/563140283.db2.gz JXONLPOCIBGKJY-UHFFFAOYSA-N 1 0 477.634 3.929 1 0 JHAFRO CCN(CC(=O)N1CCN(c2cc[nH+]cc2)CC1)Cc1nc2ccccc2n1Cc1ccccc1 ZINC000040414431 563141252 /nfs/dbraw/zinc/14/12/52/563141252.db2.gz ZAWHVIATEKHWAO-UHFFFAOYSA-N 1 0 468.605 3.650 1 0 JHAFRO COc1cc2c(cc1OCC[NH+]1CCC(O)CC1)ncc(C(N)=O)c2Nc1ccc(F)c(Cl)c1 ZINC000040421066 563141474 /nfs/dbraw/zinc/14/14/74/563141474.db2.gz AJNJSFFOYCPZNE-UHFFFAOYSA-N 1 0 488.947 3.714 1 0 JHAFRO CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCC[N@H+](C)CC1 ZINC000040934597 563157470 /nfs/dbraw/zinc/15/74/70/563157470.db2.gz CEGMRCDIICJVRP-UHFFFAOYSA-N 1 0 455.509 3.896 1 0 JHAFRO CC(C)(O)Cn1c(NC(=O)c2ccc(-c3cn[nH]c3)s2)nc2cc(C[NH+]3CCCCC3)ccc21 ZINC000040957327 563161078 /nfs/dbraw/zinc/16/10/78/563161078.db2.gz GOIGYVCVLJOCLG-UHFFFAOYSA-N 1 0 478.622 4.497 1 0 JHAFRO COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CC[N@H+](C)CCc2c[nH]c3ccccc23)CC1 ZINC000042964874 563163848 /nfs/dbraw/zinc/16/38/48/563163848.db2.gz VXWHRINFFXWLFZ-UHFFFAOYSA-N 1 0 484.044 3.781 1 0 JHAFRO CCC[N@H+](CCN1CCN(C(=O)c2c[nH]c3ccccc23)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000043060010 563165609 /nfs/dbraw/zinc/16/56/09/563165609.db2.gz RMHOFEFHGRLHFR-QFIPXVFZSA-N 1 0 460.622 3.901 1 0 JHAFRO C[NH+]1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(Br)cc23)CC1 ZINC000043176083 563168141 /nfs/dbraw/zinc/16/81/41/563168141.db2.gz CCAKTJSSELVUBW-UHFFFAOYSA-N 1 0 452.349 3.532 1 0 JHAFRO C/C=C(\C)C(=O)N[C@@H]1[C@H](O)[C@H]2CC[C@H]3C4=CC[C@H]([C@H](C)[NH+](C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O ZINC000043889120 563171319 /nfs/dbraw/zinc/17/13/19/563171319.db2.gz QVNOTNUGUHMPDI-FDCOIEIWSA-N 1 0 458.687 3.908 1 0 JHAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)/C=C/c4cccc(NC(C)=O)c4)CC3)c2c1 ZINC000045187756 563174527 /nfs/dbraw/zinc/17/45/27/563174527.db2.gz JVJUKXYXUDKUKQ-DIPPXIFJSA-N 1 0 488.588 3.529 1 0 JHAFRO COCc1cccc(CNc2cc(N3CCOCC3)cc(CSc3nc(C)c(C)o3)[nH+]2)n1 ZINC000045244990 563181510 /nfs/dbraw/zinc/18/15/10/563181510.db2.gz VDMGQNAZWGZLSQ-UHFFFAOYSA-N 1 0 455.584 3.969 1 0 JHAFRO CC[C@H](C)[C@@H]([NH3+])C(=O)N1CC(=O)N(CCC[C@@H](C)Nc2cc(OC)cc3cccnc32)C1(C)C ZINC000045254590 563182392 /nfs/dbraw/zinc/18/23/92/563182392.db2.gz DZAYSNMORFTPOY-YZZKKUAISA-N 1 0 469.630 3.604 1 0 JHAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@]1(c2cccc(C(C)(C)C)c2)CCCN(O)C1 ZINC000045287257 563184231 /nfs/dbraw/zinc/18/42/31/563184231.db2.gz XWEJEFXIDWSXKS-ZWEKWIFMSA-N 1 0 489.607 3.641 1 0 JHAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CC[C@H](C)[NH2+]C1 ZINC000045303345 563187185 /nfs/dbraw/zinc/18/71/85/563187185.db2.gz HOYROTIEWOWVBR-JXRAHNLSSA-N 1 0 487.635 3.927 1 0 JHAFRO C[NH+]1CCN(c2nc3cc(Cl)c(Cl)cc3c(NCCS(=O)(=O)Nc3ccccc3)n2)CC1 ZINC000045337998 563190724 /nfs/dbraw/zinc/19/07/24/563190724.db2.gz OXPWRNJNHCXVJF-UHFFFAOYSA-N 1 0 495.436 3.542 1 0 JHAFRO CN(C(=O)[C@@H]1CN(S(=O)(=O)c2ccc3ccccc3c2)c2ccccc21)C1CC[NH+](C)CC1 ZINC000049125529 563202969 /nfs/dbraw/zinc/20/29/69/563202969.db2.gz PRFSOMOJBAKDBH-XMMPIXPASA-N 1 0 463.603 3.685 1 0 JHAFRO Cc1ccccc1N1CC[NH+](C[C@@H](O)CN2CCC(c3ccccc3)(c3ccccc3)C2=O)CC1 ZINC000053151141 563205017 /nfs/dbraw/zinc/20/50/17/563205017.db2.gz PMNUNIWMBSNCGQ-HHHXNRCGSA-N 1 0 469.629 3.697 1 0 JHAFRO CN1C(=O)[C@H]2[C@@H](Cc3ccccc3)[NH2+][C@]3(c4ccccc4N(Cc4ccccc4Cl)C3=O)[C@@H]2C1=O ZINC000012416583 523726216 /nfs/dbraw/zinc/72/62/16/523726216.db2.gz VZVLDZHHXJSNSA-QTRWAJEPSA-N 1 0 485.971 3.528 2 0 JHAFRO CNc1cc(OC)c(C(=O)NCC[N@H+](C)Cc2ccc(I)cc2)cc1Cl ZINC000014953604 560227797 /nfs/dbraw/zinc/22/77/97/560227797.db2.gz SSXZAENYAVXXOA-UHFFFAOYSA-N 1 0 487.769 3.857 1 0 in-vitro JHAFRO COc1cccc(C[N@@H+]2CC[C@H](NC(=O)c3cc(Cl)c(NC(=O)C4CC4)cc3OC)C2)c1 ZINC000000602171 562918513 /nfs/dbraw/zinc/91/85/13/562918513.db2.gz GQJLMYRAPOPGKD-KRWDZBQOSA-N 1 0 457.958 3.710 1 0 JHAFRO COC(=O)C[C@@]1(C(=O)Nc2ccc(-c3ccccc3)cc2)CC(c2cccc(C(N)=[NH2+])c2)=NO1 ZINC000001486900 562920289 /nfs/dbraw/zinc/92/02/89/562920289.db2.gz JWZYFMFPLDIMGY-AREMUKBSSA-N 1 0 456.502 3.703 1 0 JHAFRO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2CCCC2)[C@H]1c1c[nH]c2ccccc21 ZINC000003957828 562930929 /nfs/dbraw/zinc/93/09/29/562930929.db2.gz XNKBTTRVIUAKCQ-IZZNHLLZSA-N 1 0 474.605 3.697 3 0 JHAFRO COC(=O)c1ccc([C@H](/C=C/[C@@H](C)C(=O)NCC[NH+]2CCCC2)NC(=O)OCc2ccccc2)cc1 ZINC000008020977 562938640 /nfs/dbraw/zinc/93/86/40/562938640.db2.gz IMAYAYIEWCZMPI-ABAGBSDESA-N 1 0 493.604 3.845 1 0 JHAFRO CC(C)[N@H+](CCNC(=O)[C@@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)Cc1ccccc1 ZINC000009211140 562955695 /nfs/dbraw/zinc/95/56/95/562955695.db2.gz POXDKIBVWUQNDS-HSZRJFAPSA-N 1 0 489.668 3.796 3 0 JHAFRO Cc1c(-c2ccccc2)c(=O)n(CC[N@@H+](C)CCc2ccccn2)c(=O)n1Cc1c(F)cccc1F ZINC000013519312 562970707 /nfs/dbraw/zinc/97/07/07/562970707.db2.gz GVKQLQJVOANAGO-UHFFFAOYSA-N 1 0 490.554 3.881 1 0 JHAFRO CCc1cc(Nc2cc(=O)n(CCCC[NH+]3CCN(c4ccc(F)cc4)CC3)c(=O)[nH]2)ccc1C ZINC000013522449 562971052 /nfs/dbraw/zinc/97/10/52/562971052.db2.gz IATHLVLOUBBAJT-UHFFFAOYSA-N 1 0 479.600 3.893 1 0 JHAFRO CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC[NH+]1CCC(O)CC1)CCCC3)C(=O)N2 ZINC000013588493 562977582 /nfs/dbraw/zinc/97/75/82/562977582.db2.gz VJMLVRWRSSMUGF-QJOMJCCJSA-N 1 0 497.661 3.569 1 0 JHAFRO COc1ccc([C@H]2Cc3cc(C(F)(F)F)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013650831 562981628 /nfs/dbraw/zinc/98/16/28/562981628.db2.gz NBWSZUBDTQVNLG-IFMALSPDSA-N 1 0 464.484 3.880 1 0 JHAFRO O=S(=O)(c1ccc(Cl)c(Cl)c1)N1CCC(C[NH2+]Cc2cccc(-n3cccn3)n2)CC1 ZINC000013782321 562992518 /nfs/dbraw/zinc/99/25/18/562992518.db2.gz QULOUYMPQMKBPJ-UHFFFAOYSA-N 1 0 480.421 3.765 1 0 JHAFRO NC(=O)OC[C@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013802540 562994523 /nfs/dbraw/zinc/99/45/23/562994523.db2.gz ZHGLEKXSQXRAFZ-SANMLTNESA-N 1 0 487.608 3.572 1 0 JHAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](Cc1ccc(C(C)(C)C)c(OCC(N)=O)c1)C(C)C ZINC000013911478 563004512 /nfs/dbraw/zinc/00/45/12/563004512.db2.gz PJHHGAVXRVNVSH-NMTNEYKDSA-N 1 0 491.717 3.684 1 0 JHAFRO COc1ccc(Oc2ccc([C@@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)cc1 ZINC000013919335 563004679 /nfs/dbraw/zinc/00/46/79/563004679.db2.gz MYZCPKDNZHBRTN-MRXNPFEDSA-N 1 0 461.522 3.770 1 0 JHAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](Cc1ccc(OC)c(OCCOCC)c1)C(C)C ZINC000014967503 563009365 /nfs/dbraw/zinc/00/93/65/563009365.db2.gz MQDKZJRKRITDHE-KAMZKSLDSA-N 1 0 480.690 3.946 1 0 JHAFRO C=CC(=O)Nc1cc2c(cc1OCCCN1CC[NH+](C)CC1)ncnc2Nc1cccc(C)c1 ZINC000022939590 563019449 /nfs/dbraw/zinc/01/94/49/563019449.db2.gz YGLXIEDANXSHCZ-UHFFFAOYSA-N 1 0 460.582 3.823 1 0 JHAFRO CCC[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCCCC[NH3+])N(Cc2ccccc2)C1=O ZINC000026384713 563027027 /nfs/dbraw/zinc/02/70/27/563027027.db2.gz JFTCJTKOKHKLFF-DNQXCXABSA-N 1 0 464.610 3.824 1 0 JHAFRO COCCC[NH2+]CC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 ZINC000026498164 563028970 /nfs/dbraw/zinc/02/89/70/563028970.db2.gz LSUURUVYLQJSHE-UHFFFAOYSA-N 1 0 460.619 3.715 1 0 JHAFRO CCC(=O)Nc1ccc(OC[C@H](O)C[NH2+]CCNC(=O)Cc2ccccc2)c(C2CCCCC2)c1 ZINC000027181754 563040774 /nfs/dbraw/zinc/04/07/74/563040774.db2.gz DZESAYXZXIKJSS-XMMPIXPASA-N 1 0 481.637 3.771 1 0 JHAFRO C[C@@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)C(=O)Nc1ccccc1 ZINC000027555570 563046391 /nfs/dbraw/zinc/04/63/91/563046391.db2.gz RZPCRDAETGUIHA-HXUWFJFHSA-N 1 0 471.609 3.762 1 0 JHAFRO O=C1CC[C@@](CC[NH+]2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 ZINC000027622370 563047320 /nfs/dbraw/zinc/04/73/20/563047320.db2.gz LMKMRFFYQLXLLE-VWLOTQADSA-N 1 0 480.480 3.795 1 0 JHAFRO CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2conc2-c2cccc(C(N)=[NH2+])c2)cc1 ZINC000027758557 563051414 /nfs/dbraw/zinc/05/14/14/563051414.db2.gz GBHRGFDZVUNZDA-UHFFFAOYSA-N 1 0 460.515 3.948 1 0 JHAFRO CN(C(=O)CNC(=O)[C@H]([NH3+])Cc1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl ZINC000027866921 563052410 /nfs/dbraw/zinc/05/24/10/563052410.db2.gz AQLNUGXATVURJG-OAQYLSRUSA-N 1 0 484.383 3.873 1 0 JHAFRO CCc1cc(OCC2CCN(C(N)=[NH2+])CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1 ZINC000027977359 563053502 /nfs/dbraw/zinc/05/35/02/563053502.db2.gz QTZNPBXRWVBBON-UHFFFAOYSA-N 1 0 451.976 3.654 1 0 JHAFRO CO[C@H](C)C(=O)OCC1(N(C(=O)[C@H](C)OC)c2ccccc2)CC[NH+](CCc2cccs2)CC1 ZINC000028016785 563055099 /nfs/dbraw/zinc/05/50/99/563055099.db2.gz CDHJITUHOCSPJU-LEWJYISDSA-N 1 0 488.650 3.771 1 0 JHAFRO CO[C@@H](C)C(=O)OCC1(N(C(=O)[C@H](C)OC)c2ccccc2)CC[NH+](CCc2ccccc2)CC1 ZINC000028103150 563056127 /nfs/dbraw/zinc/05/61/27/563056127.db2.gz KOOSDBJQDYAFAS-GOTSBHOMSA-N 1 0 482.621 3.710 1 0 JHAFRO CO[C@H](C)C(=O)OCC1(N(C(=O)[C@@H](C)OC)c2ccccc2)CC[NH+](CCc2ccccc2)CC1 ZINC000028103144 563056133 /nfs/dbraw/zinc/05/61/33/563056133.db2.gz KOOSDBJQDYAFAS-DHIUTWEWSA-N 1 0 482.621 3.710 1 0 JHAFRO COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CC[N@H+](C)C4)C3)cc2)c(C)c1 ZINC000028463966 563064849 /nfs/dbraw/zinc/06/48/49/563064849.db2.gz UNYWHGUXRKLPLU-PKTZIBPZSA-N 1 0 464.610 3.573 1 0 JHAFRO C[N@@H+]1CCC[C@H](C(=O)NCCCNc2nccc(OCc3ccc(Cl)cc3Cl)n2)C1 ZINC000028565995 563069566 /nfs/dbraw/zinc/06/95/66/563069566.db2.gz AZHLRQZEGDQSJG-HNNXBMFYSA-N 1 0 452.386 3.622 1 0 JHAFRO COc1ccc([C@H](c2cccs2)c2ccc(OC[C@H](O)C[NH2+]CCCN3CCOCC3)cc2)cc1 ZINC000029130393 563097009 /nfs/dbraw/zinc/09/70/09/563097009.db2.gz BFPQFNGSWKFGBF-YWEHKCAJSA-N 1 0 496.673 3.989 1 0 JHAFRO CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CN1CCc2cc(O)ccc2C1 ZINC000029134051 563097653 /nfs/dbraw/zinc/09/76/53/563097653.db2.gz YDPFWSMNIFWCDO-PLVCOEKASA-N 1 0 479.665 3.896 1 0 JHAFRO COc1ccc2c(c1)CN[C@@H](C(=O)N[C@H](C[N@@H+]1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)C2 ZINC000029134431 563097916 /nfs/dbraw/zinc/09/79/16/563097916.db2.gz QLGHXIKDHMFEIR-XAOJMSMDSA-N 1 0 479.665 3.856 1 0 JHAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc5c(c4)NC(=O)[C@@H](C)S5)CC3)c2c1 ZINC000034250183 563112702 /nfs/dbraw/zinc/11/27/02/563112702.db2.gz FWFZRZFZWHSMNO-NSYGIPOTSA-N 1 0 492.645 3.964 1 0 JHAFRO Cc1cccc(C)c1C(=O)N1C[C@@H]2C[N@@H+](CC[C@H](NC(=O)[C@@H]3CCOC3)c3ccccc3)C[C@@H]2C1 ZINC000034632636 563114156 /nfs/dbraw/zinc/11/41/56/563114156.db2.gz QMEBBFPAAQCYOC-XPGKHFPBSA-N 1 0 475.633 3.591 1 0 JHAFRO CCOC(=O)N[C@@H](CCCC[NH3+])C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1 ZINC000034803967 563116298 /nfs/dbraw/zinc/11/62/98/563116298.db2.gz PQVCEZVKPWHTFF-QFIPXVFZSA-N 1 0 480.565 3.708 1 0 JHAFRO COc1cccc([C@]2(O)CCCC[C@H]2[NH+]2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)c1 ZINC000038147499 563131816 /nfs/dbraw/zinc/13/18/16/563131816.db2.gz OVDBMYJIRRBBKC-CLCZQPDDSA-N 1 0 452.570 3.960 1 0 JHAFRO CSc1ccc(C[NH2+][C@H]2CCCC[C@H]2NC(=O)CNC(=O)c2cc(C(F)(F)F)ccc2N)cc1 ZINC000038403877 563134391 /nfs/dbraw/zinc/13/43/91/563134391.db2.gz WBPSLXPFDYXHRH-LEWJYISDSA-N 1 0 494.583 3.957 1 0 JHAFRO CN(CC[NH2+]C/C=C/c1ccc(Br)cc1)S(=O)(=O)c1cccc2cnccc21 ZINC000040394340 563138723 /nfs/dbraw/zinc/13/87/23/563138723.db2.gz GEOOHIQBQVMRHI-ONEGZZNKSA-N 1 0 460.397 3.921 1 0 JHAFRO C[NH+]1CCC2(CCN(C(=O)CCNC(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)CC1 ZINC000040421359 563141560 /nfs/dbraw/zinc/14/15/60/563141560.db2.gz HWZDSHWAPUQVMF-UHFFFAOYSA-N 1 0 473.621 3.539 1 0 JHAFRO [NH2+]=C(NCCCc1c[nH]cn1)NC(=O)C[C@H](c1nccn1Cc1ccccc1)c1ccc(F)c(F)c1 ZINC000040894072 563153631 /nfs/dbraw/zinc/15/36/31/563153631.db2.gz HDDMVAQKQDEVQJ-NRFANRHFSA-N 1 0 491.546 3.728 1 0 JHAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(CNC(=O)CCc2ccccc2)CC1 ZINC000040950693 563159510 /nfs/dbraw/zinc/15/95/10/563159510.db2.gz HMNSIYZLLSHPIE-UHFFFAOYSA-N 1 0 474.001 3.549 1 0 JHAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(CNC(=O)c2c[nH]c3ccccc32)CC1 ZINC000040951509 563159634 /nfs/dbraw/zinc/15/96/34/563159634.db2.gz SNPLHLWWTKAUCZ-UHFFFAOYSA-N 1 0 484.984 3.711 1 0 JHAFRO O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5)c1ccc2ccccc2c1 ZINC000040972533 563161304 /nfs/dbraw/zinc/16/13/04/563161304.db2.gz XZQMGGFIVXLGME-PTSROERVSA-N 1 0 496.607 3.908 1 0 JHAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc5sc(=O)[nH]c5c4)CC3)c2c1 ZINC000045195441 563177623 /nfs/dbraw/zinc/17/76/23/563177623.db2.gz VDPRFTYKQXLQJI-QHCPKHFHSA-N 1 0 464.591 3.846 1 0 JHAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]CCOc4cccc(F)c4F)CC3)c2c1 ZINC000045201446 563178194 /nfs/dbraw/zinc/17/81/94/563178194.db2.gz LULLCOWMTOZKOY-QHCPKHFHSA-N 1 0 457.521 3.688 1 0 JHAFRO O=C(NCCN1CCOCC1)c1ccc(-c2ccc(C[NH2+]CCCc3ccccc3)cc2)nc1 ZINC000045201505 563178241 /nfs/dbraw/zinc/17/82/41/563178241.db2.gz NJFFMQJSKGLUBV-UHFFFAOYSA-N 1 0 458.606 3.533 1 0 JHAFRO Cn1ncc2c1ccc1ncc(Cl)c(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c21 ZINC000045229112 563180632 /nfs/dbraw/zinc/18/06/32/563180632.db2.gz IFZMFGQKQQOBFJ-UHFFFAOYSA-N 1 0 493.011 3.738 1 0 JHAFRO Cn1nccc1-c1cc(NC(=O)Nc2ccc(Cl)cc2)ccc1OCCN1CC[NH2+]CC1 ZINC000045252923 563181968 /nfs/dbraw/zinc/18/19/68/563181968.db2.gz ITXDGLKMXBLEGI-UHFFFAOYSA-N 1 0 454.962 3.669 1 0 JHAFRO COc1cc2cccnc2c(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@H]([NH3+])CC(C)C)C2(C)C)c1 ZINC000045289674 563184753 /nfs/dbraw/zinc/18/47/53/563184753.db2.gz HBFCERFDHZLEFB-WIYYLYMNSA-N 1 0 469.630 3.604 1 0 JHAFRO CC(C)(C)OC(=O)n1ccc2cc(C[NH2+]C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)ccc21 ZINC000045301323 563185786 /nfs/dbraw/zinc/18/57/86/563185786.db2.gz BEGNUDOBMBZOAF-RUZDIDTESA-N 1 0 483.519 3.972 1 0 JHAFRO O=C(c1ccc(I)s1)C1CC[NH+]([C@@H]2Cc3ccccc3C[C@H]2O)CC1 ZINC000049072064 563201473 /nfs/dbraw/zinc/20/14/73/563201473.db2.gz HCBFOCKPCRRNTE-IAGOWNOFSA-N 1 0 467.372 3.776 1 0 JHAFRO CNC(=O)c1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(OC(C)C)c1 ZINC000052996103 563204927 /nfs/dbraw/zinc/20/49/27/563204927.db2.gz JPZMFVIUNFOJPS-UHFFFAOYSA-N 1 0 475.597 3.862 1 0 JHAFRO Cc1sc2nc(SCCC[NH+]3CCN(c4nc5ccccc5s4)CC3)n(N)c(=O)c2c1C ZINC000059855844 563209325 /nfs/dbraw/zinc/20/93/25/563209325.db2.gz YZHWETPHARDZQM-UHFFFAOYSA-N 1 0 486.692 3.703 1 0 JHAFRO C[NH2+]Cc1cc2c(cc1OC)[C@H](O)[C@H]([C@H]1COc3ccc(OC4CCCC4)cc3[C@H]1O)CO2 ZINC000085593004 291510172 /nfs/dbraw/zinc/51/01/72/291510172.db2.gz YZSHRIDQLYHLRR-DYCBMTEISA-N 1 0 455.551 3.520 1 0 biogenic,in-vitro JHAFRO C[NH2+]COc1cc(OC)c2c(c1)-c1ccc3c(c1CC2)[C@@H](O)[C@H](c1cc(OC)c(O)c(OC)c1)CO3 ZINC000085567632 560070376 /nfs/dbraw/zinc/07/03/76/560070376.db2.gz VRRCMSFFKZUYDL-IDISGSTGSA-N 1 0 493.556 3.949 1 0 biogenic,in-vitro JHAFRO COC(=O)C[C@]1(C(=O)Nc2ccc(-c3ccccc3)cc2)CC(c2cccc(C(N)=[NH2+])c2)=NO1 ZINC000003952616 562930721 /nfs/dbraw/zinc/93/07/21/562930721.db2.gz JWZYFMFPLDIMGY-SANMLTNESA-N 1 0 456.502 3.703 1 0 JHAFRO COC(=O)C1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2cc4ccccc4n2C)CCO3)CC1 ZINC000011971653 562958064 /nfs/dbraw/zinc/95/80/64/562958064.db2.gz NSVUWYRUQLYPSJ-UHFFFAOYSA-N 1 0 461.562 3.598 1 0 JHAFRO [NH3+][C@H](Cc1cccc2ccccc21)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444805 562963988 /nfs/dbraw/zinc/96/39/88/562963988.db2.gz BWVYMOZIPOAYMY-MUUNZHRXSA-N 1 0 485.628 3.916 1 0 JHAFRO CC[C@H](C)[NH2+][C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000013473819 562966458 /nfs/dbraw/zinc/96/64/58/562966458.db2.gz PDUNJMPPBZALJV-JRQOHJIESA-N 1 0 455.507 3.502 1 0 JHAFRO COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@@H](C)C[NH2+]CC3CC3)c2=O)c1 ZINC000013553292 562973279 /nfs/dbraw/zinc/97/32/79/562973279.db2.gz UUOQULXFEYRBEL-INIZCTEOSA-N 1 0 469.532 3.881 1 0 JHAFRO C[C@H](NC(=O)c1[nH]c2ccc(CCN3C(=O)NC(C)(C)C3=O)cc2c1CC[NH+](C)C)c1ccccc1 ZINC000013557188 562973988 /nfs/dbraw/zinc/97/39/88/562973988.db2.gz JSBLJFPGKGASNL-SFHVURJKSA-N 1 0 489.620 3.636 1 0 JHAFRO COc1ccccc1Cn1c(C)c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c1=O ZINC000013609704 562979160 /nfs/dbraw/zinc/97/91/60/562979160.db2.gz LUSVRJUVWGOGKU-QHCPKHFHSA-N 1 0 459.521 3.881 1 0 JHAFRO COc1ccc2onc(N3CC[NH+](CCCCNC(=O)c4cccc(-c5ncccn5)c4)CC3)c2c1 ZINC000013679106 562983924 /nfs/dbraw/zinc/98/39/24/562983924.db2.gz BPMOXLBZGFFVMW-UHFFFAOYSA-N 1 0 486.576 3.626 1 0 JHAFRO CC(=O)Nc1ccccc1C(=O)NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013747147 562988339 /nfs/dbraw/zinc/98/83/39/562988339.db2.gz QGXSAIRCYXCNNU-UHFFFAOYSA-N 1 0 451.596 3.587 1 0 JHAFRO C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3cccc(Cl)c32)C[C@H](C)[N@H+]1C ZINC000013795997 562993092 /nfs/dbraw/zinc/99/30/92/562993092.db2.gz UMDKHDBSGCSBSG-GASCZTMLSA-N 1 0 459.978 3.945 1 0 JHAFRO COC(=O)C[C@@]1(C(=O)Nc2ccc(-c3cccc(OC)c3)cc2)CC(c2cccc(C(N)=[NH2+])c2)=NO1 ZINC000013799270 562993639 /nfs/dbraw/zinc/99/36/39/562993639.db2.gz HRMHANGEGOZDTQ-HHHXNRCGSA-N 1 0 486.528 3.711 1 0 JHAFRO CCC[N@H+](CCCCN1C(=O)CC(C)(C)CC1=O)[C@@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1 ZINC000013832103 562999484 /nfs/dbraw/zinc/99/94/84/562999484.db2.gz FBQVSOZYMOLIKP-LJQANCHMSA-N 1 0 466.626 3.792 1 0 JHAFRO COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(-c4ccccc4C[NH+](C)C)cc2)CC3)cc1 ZINC000014969467 563009524 /nfs/dbraw/zinc/00/95/24/563009524.db2.gz WDTKVYDFBNLOOJ-UHFFFAOYSA-N 1 0 495.583 3.911 1 0 JHAFRO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](Cc4ccc5ccccc5c4)CC3)[C@H]1CO2 ZINC000022930675 563018311 /nfs/dbraw/zinc/01/83/11/563018311.db2.gz XHLHZPFSBCZVEA-KCWPFWIISA-N 1 0 473.573 3.786 1 0 JHAFRO O=c1[nH]c2ccccc2c(=O)n1CCN1CC[NH+]([C@H]2C[C@@H](c3ccc(F)cc3)c3ccccc32)CC1 ZINC000026375921 563026116 /nfs/dbraw/zinc/02/61/16/563026116.db2.gz XJMYQSULBMVILP-BDYUSTAISA-N 1 0 484.575 3.723 1 0 JHAFRO O=C(CC1CC[NH2+]CC1)N1CCN([C@H]2c3ccc(Cl)cc3SCc3cccnc32)CC1 ZINC000026568606 563029840 /nfs/dbraw/zinc/02/98/40/563029840.db2.gz URIAEERZIAFNMX-DEOSSOPVSA-N 1 0 457.043 3.964 1 0 JHAFRO CC(C)([NH3+])CNC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C ZINC000028332140 563059593 /nfs/dbraw/zinc/05/95/93/563059593.db2.gz RDISDCOXVWGLGR-QFIPXVFZSA-N 1 0 453.583 3.953 1 0 JHAFRO CC(C)([NH3+])CNC(=O)[C@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C ZINC000028332131 563059617 /nfs/dbraw/zinc/05/96/17/563059617.db2.gz RDISDCOXVWGLGR-JOCHJYFZSA-N 1 0 453.583 3.953 1 0 JHAFRO CS(=O)(=O)c1ccc(CN2CCC[N@H+](CCC(O)(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000028362793 563061861 /nfs/dbraw/zinc/06/18/61/563061861.db2.gz QAPLCKNMNLMQBE-UHFFFAOYSA-N 1 0 478.658 3.924 1 0 JHAFRO CCOc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CC[N@H+](C)C4)C3)s2)cc1 ZINC000028457282 563064216 /nfs/dbraw/zinc/06/42/16/563064216.db2.gz XQYRZJRJIFRNGI-UXHICEINSA-N 1 0 470.639 3.716 1 0 JHAFRO O=C(NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1cscn1 ZINC000028525793 563067714 /nfs/dbraw/zinc/06/77/14/563067714.db2.gz RGUHVPHGUPECBL-UHFFFAOYSA-N 1 0 485.997 3.927 1 0 JHAFRO C[NH+](C)[C@H]1C[C@@]23CC[C@@]4(O2)C(=CC[C@@]2(C)[C@H]4CC(=O)[C@@H]2c2cccc4ccncc42)C=C3[C@@H](O)[C@@H]1O ZINC000028872511 563084216 /nfs/dbraw/zinc/08/42/16/563084216.db2.gz DNEZXQNZBCOZCO-HIGLSOHYSA-N 1 0 486.612 3.528 1 0 JHAFRO COc1cc(C[NH+](C)C)ccc1OCC(=O)Nc1cc(-n2nc(C)cc2C)nc(-c2ccc(C)o2)n1 ZINC000029041704 563091752 /nfs/dbraw/zinc/09/17/52/563091752.db2.gz VDDMGPIPCZFWJX-UHFFFAOYSA-N 1 0 490.564 3.935 1 0 JHAFRO Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)co1 ZINC000029332940 563100678 /nfs/dbraw/zinc/10/06/78/563100678.db2.gz MZHAYCRBGOSXAA-VWLOTQADSA-N 1 0 478.574 3.712 1 0 JHAFRO CCn1nnnc1-c1cccc(NC(=O)NCCC[N@@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)c1 ZINC000029395246 563102161 /nfs/dbraw/zinc/10/21/61/563102161.db2.gz QJKNUMHHRFDALQ-FQEVSTJZSA-N 1 0 465.577 3.965 1 0 JHAFRO C[C@H]([NH2+]CCc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 ZINC000029557918 563106780 /nfs/dbraw/zinc/10/67/80/563106780.db2.gz CVEMWPNQHFKFCM-DWACAAAGSA-N 1 0 482.628 3.775 1 0 JHAFRO O[C@@H](COc1ccccc1)C[NH+]1CCC(Nc2nc3cccnc3n2Cc2ccccc2)CC1 ZINC000029568361 563107546 /nfs/dbraw/zinc/10/75/46/563107546.db2.gz CGYQPWOEGMAZMS-HSZRJFAPSA-N 1 0 457.578 3.796 1 0 JHAFRO CCC[NH+](CCC)CCCCNC(=O)c1ccc(CN(Cc2ncc[nH]2)Cc2ncc[nH]2)cc1 ZINC000034048920 563111892 /nfs/dbraw/zinc/11/18/92/563111892.db2.gz LRNKZUGRIWCCJC-UHFFFAOYSA-N 1 0 465.646 3.967 1 0 JHAFRO CCCc1c(C(=O)NCCCC[NH+]2CCN(c3ccccc3OC)CC2)nnn1Cc1ccccc1 ZINC000034643768 563114408 /nfs/dbraw/zinc/11/44/08/563114408.db2.gz UTJCXDMLSWYEJA-UHFFFAOYSA-N 1 0 490.652 3.620 1 0 JHAFRO C[NH2+][C@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21 ZINC000035821247 563120491 /nfs/dbraw/zinc/12/04/91/563120491.db2.gz KYECAPPDCLIEEJ-GOTSBHOMSA-N 1 0 469.994 3.784 1 0 JHAFRO CC(C)[NH+]1CCC(Oc2ccc3c(cc(C(=O)N4CCC(F)(F)CC4)n3S(C)(=O)=O)c2)CC1 ZINC000035850673 563120776 /nfs/dbraw/zinc/12/07/76/563120776.db2.gz LYADNSNBFMPRRX-UHFFFAOYSA-N 1 0 483.581 3.572 1 0 JHAFRO CC(=O)OC[C@@H](CCn1ccc(=O)[nH]c1=O)C[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000035953216 563121513 /nfs/dbraw/zinc/12/15/13/563121513.db2.gz HOBHLVNTLDSDAT-DEOSSOPVSA-N 1 0 497.595 3.688 1 0 JHAFRO CN(C[C@@](C)(CC[N@@H+]1CC[C@@H]2[C@H](CCC(=O)N2C)C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000038152409 563132462 /nfs/dbraw/zinc/13/24/62/563132462.db2.gz QPHAZZUHBRVUDC-AVPJRLCVSA-N 1 0 483.678 3.598 1 0 JHAFRO COc1cc(C(=O)OCCn2c3ccccc3c3c2CC[C@H]([NH+](C)C)C3)cc(OC)c1OC ZINC000039214084 563136482 /nfs/dbraw/zinc/13/64/82/563136482.db2.gz BHRQDCAZOJXVTK-SFHVURJKSA-N 1 0 452.551 3.943 1 0 JHAFRO COCCN(C(=O)Cc1ccc(Cl)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[C@@H]1[NH+](C)C ZINC000040393404 563138446 /nfs/dbraw/zinc/13/84/46/563138446.db2.gz RMMUDGAIHYRSFJ-SQJMNOBHSA-N 1 0 461.002 3.992 1 0 JHAFRO COc1cc2nc(-c3cccnc3N3CCN(C4CC[NH+](C)CC4)CC3)oc(=O)c2c(C(C)C)c1 ZINC000043022618 563165104 /nfs/dbraw/zinc/16/51/04/563165104.db2.gz XLVSUPNJFAEBJI-UHFFFAOYSA-N 1 0 477.609 3.598 1 0 JHAFRO CO[C@H]1COCC[C@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1 ZINC000043103444 563167202 /nfs/dbraw/zinc/16/72/02/563167202.db2.gz VBMPRCMEFUCQPO-SRTADBNSSA-N 1 0 497.602 3.942 1 0 JHAFRO C/C=C(\C)C(=O)N[C@@H]1[C@H](O)[C@@H]2CC[C@H]3C4=CC[C@H]([C@H](C)[NH+](C)C)[C@@]4(C)CC[C@@H]3[C@@]2(C)C[C@@H]1O ZINC000043889123 563171349 /nfs/dbraw/zinc/17/13/49/563171349.db2.gz QVNOTNUGUHMPDI-KTURLATBSA-N 1 0 458.687 3.908 1 0 JHAFRO CCCNc1ccc2nccc(CC[NH+]3CCC(NCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000045191921 563176055 /nfs/dbraw/zinc/17/60/55/563176055.db2.gz FJJYJUNWRFKDMC-UHFFFAOYSA-N 1 0 491.665 3.688 1 0 JHAFRO CN(c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1)C1CC[NH+](Cc2ccccc2)CC1 ZINC000045195887 563177682 /nfs/dbraw/zinc/17/76/82/563177682.db2.gz MXZVSROWRFKHQX-UHFFFAOYSA-N 1 0 465.623 3.866 1 0 JHAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc5c(c4)nnn5C(C)C)CC3)c2c1 ZINC000045226477 563179594 /nfs/dbraw/zinc/17/95/94/563179594.db2.gz UPTANJRGGSADPR-MHZLTWQESA-N 1 0 474.609 3.857 1 0 JHAFRO COc1ccc2ncc(F)c([C@H](O)CN3CCC([NH2+]Cc4ccc5c(c4)NC(=O)CS5)CC3)c2c1 ZINC000045227849 563180133 /nfs/dbraw/zinc/18/01/33/563180133.db2.gz AIMWEXZDOWGNME-HSZRJFAPSA-N 1 0 496.608 3.714 1 0 JHAFRO [NH3+][C@@H](CC(=O)N1CCC[C@H]1c1nc(C2(C(F)(F)F)CC2)no1)Cc1cc(F)c(F)cc1F ZINC000045244951 563181487 /nfs/dbraw/zinc/18/14/87/563181487.db2.gz ZZLPVDNDSHNNIW-ABAIWWIYSA-N 1 0 462.394 3.704 1 0 JHAFRO CC[NH+]1CCN(c2c3cccc(C(F)(F)F)c3ncc2C2N=NC(=S)N2CCOC)CC1 ZINC000045256669 563182814 /nfs/dbraw/zinc/18/28/14/563182814.db2.gz JEQMWUJIVLHXIM-UHFFFAOYSA-N 1 0 466.533 3.589 1 0 JHAFRO Nc1nonc1-c1nc2c(c(OCCC[NH3+])cnc2-c2ccccc2)n1CCc1ccccc1 ZINC000045318274 563187728 /nfs/dbraw/zinc/18/77/28/563187728.db2.gz VRNUOJIOMWUSHA-UHFFFAOYSA-N 1 0 455.522 3.701 1 0 JHAFRO CNC(=O)CN1c2ccccc2N(C2CC[NH+](C3CCCCCCCCC3)CC2)S1(=O)=O ZINC000049793124 563203957 /nfs/dbraw/zinc/20/39/57/563203957.db2.gz DWNXBBYXVSGXIV-UHFFFAOYSA-N 1 0 462.660 3.661 1 0 JHAFRO C[NH+]1CCN(Cc2ccc(C(=O)Nc3ccc(OCCN4CCOCC4)c4ccccc34)cc2)CC1 ZINC000058563907 563207419 /nfs/dbraw/zinc/20/74/19/563207419.db2.gz XIWBIVHGXQNDRO-UHFFFAOYSA-N 1 0 488.632 3.551 1 0 JHAFRO COc1cccc(-c2cn3cc(OCCC[NH+]4CCCCC4)cc3c(=O)n2CC(=O)NC(C)C)c1 ZINC000058583512 563207920 /nfs/dbraw/zinc/20/79/20/563207920.db2.gz CKFALHWLBDUMCP-UHFFFAOYSA-N 1 0 480.609 3.556 1 0 JHAFRO CC(C)NC(=O)Cn1c(=O)c2cc(OCCC[NH+]3CCCCC3)cn2cc1-c1cccc(F)c1 ZINC000058584018 563207992 /nfs/dbraw/zinc/20/79/92/563207992.db2.gz VCVMGJBANYHHBK-UHFFFAOYSA-N 1 0 468.573 3.687 1 0 JHAFRO C[C@H](c1ccc(C=O)cc1)[C@H]1[C@@H]2CC[C@@H]3[C@H]4CC[C@H]5CCC[C@]56[C@H](O)C[C@H]4[C@@H]6[NH2+][C@@H]3[C@@H]2[C@]2(O)CN12 ZINC000085547674 291514857 /nfs/dbraw/zinc/51/48/57/291514857.db2.gz QVDOAUMOORHANP-HRHHYXFXSA-N 1 0 476.661 3.549 1 0 biogenic,in-vitro JHAFRO COC1=C(CO)C(=O)O/C1=C1/OC2=CC[C@@H]3CC[C@](O)([C@@H]4C=CC[C@@H](C)C4)[C@@H]4CCC[C@@H]([C@H]2[C@@H]1C)[N@H+]34 ZINC000085532316 560073026 /nfs/dbraw/zinc/07/30/26/560073026.db2.gz SKLICQNSXZSCEO-AODUZEQTSA-N 1 0 497.632 3.937 1 0 biogenic,in-vitro JHAFRO CN(C(=O)c1ccc(Cl)c(S(=O)(=O)N(C)c2ccc(Cl)cc2)c1)C1CC[NH+](C)CC1 ZINC000003367932 562927021 /nfs/dbraw/zinc/92/70/21/562927021.db2.gz LEHUMZYQWSCVKG-UHFFFAOYSA-N 1 0 470.422 3.985 3 0 JHAFRO CN(CCC[NH+]1CCC2(CC1)OCc1ccccc12)C(=O)[C@@H](c1ccc(F)c(F)c1)n1ccnn1 ZINC000003963242 562931140 /nfs/dbraw/zinc/93/11/40/562931140.db2.gz SYXYFNLGUUQTIU-XMMPIXPASA-N 1 0 481.547 3.516 1 0 JHAFRO [NH3+]Cc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1 ZINC000003992184 562931757 /nfs/dbraw/zinc/93/17/57/562931757.db2.gz SQJJYHFSTOCHPK-RUZDIDTESA-N 1 0 470.573 3.562 1 0 JHAFRO O=C(c1cn2ccccc2n1)N1CCOc2ccc(C[N@@H+]3CCC[C@@H](C(=O)c4cccnc4)C3)cc2C1 ZINC000011784628 562957592 /nfs/dbraw/zinc/95/75/92/562957592.db2.gz MJXBAFPVBAJEIQ-HSZRJFAPSA-N 1 0 495.583 3.859 1 0 JHAFRO CC[C@@]1(C2CC[NH+](Cc3ccc(C)s3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O ZINC000012025679 562958531 /nfs/dbraw/zinc/95/85/31/562958531.db2.gz NJHAXDGJFZQSOI-DFBJGRDBSA-N 1 0 469.607 3.809 1 0 JHAFRO CCC(CC)Nc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000013526975 562971696 /nfs/dbraw/zinc/97/16/96/562971696.db2.gz MMGHHQMLYUHLGS-UHFFFAOYSA-N 1 0 481.000 3.765 1 0 JHAFRO [NH3+]CCc1c[nH]c2ccc(C[C@H]3NC(=O)N(Cc4ccc(C(=O)Nc5ccccc5)cc4)C3=O)cc12 ZINC000013603514 562978531 /nfs/dbraw/zinc/97/85/31/562978531.db2.gz CENVHPPLFNHJGV-RUZDIDTESA-N 1 0 481.556 3.585 1 0 JHAFRO CC[NH+](CC)CCn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(CCCO)sc21 ZINC000013672769 562982729 /nfs/dbraw/zinc/98/27/29/562982729.db2.gz MWEOQVUEFLSQKE-UHFFFAOYSA-N 1 0 476.042 3.913 1 0 JHAFRO CC(C)([NH3+])C(=O)N[C@H](CCc1ccccc1)C(=O)N1CCC2(CSc3ccccc32)CC1 ZINC000013687645 562984577 /nfs/dbraw/zinc/98/45/77/562984577.db2.gz PGJMHAKZBJVAEO-OAQYLSRUSA-N 1 0 451.636 3.507 1 0 JHAFRO CN(C)C(=O)c1cccnc1NCCC[NH+]1CCN(c2ccccc2Cc2ccccc2)CC1 ZINC000013764543 562990412 /nfs/dbraw/zinc/99/04/12/562990412.db2.gz XDVGOGLXTJWEQW-UHFFFAOYSA-N 1 0 457.622 3.998 1 0 JHAFRO COC(=O)C[C@@]1(C(=O)Nc2ccc(-c3ccccc3OC)cc2)CC(c2cccc(C(N)=[NH2+])c2)=NO1 ZINC000013799279 562993659 /nfs/dbraw/zinc/99/36/59/562993659.db2.gz PXTNTPBGYHDLNV-HHHXNRCGSA-N 1 0 486.528 3.711 1 0 JHAFRO CNC(=O)c1cccc2c1C[C@H]([N@H+](CCCCN1C(=O)CC3(CCCC3)CC1=O)CC(C)C)CO2 ZINC000013809348 562995695 /nfs/dbraw/zinc/99/56/95/562995695.db2.gz JEHAVWRAHFVKIW-NRFANRHFSA-N 1 0 483.653 3.797 1 0 JHAFRO COc1cc(Br)cc(C(=O)NC2CC[NH+](Cc3ccc(F)cc3)CC2)c1OC ZINC000013834040 563000768 /nfs/dbraw/zinc/00/07/68/563000768.db2.gz ZDZVACBBQOTFIS-UHFFFAOYSA-N 1 0 451.336 4.000 1 0 JHAFRO CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CC[N@H+](C)C4)C3)s2)cc1 ZINC000013981372 563005207 /nfs/dbraw/zinc/00/52/07/563005207.db2.gz YRYMNUWIOHEDMZ-RTWAWAEBSA-N 1 0 454.640 3.880 1 0 JHAFRO CC(C)c1cnn2c1nc(N[C@H]1CCC[C@@H]([NH3+])C1)cc2Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000014948065 563006842 /nfs/dbraw/zinc/00/68/42/563006842.db2.gz GOXWKSGPJSRKKD-AEFFLSMTSA-N 1 0 471.631 3.528 1 0 JHAFRO CCOC(=O)N1CCC(NC(=O)[C@@H]2CCC[N@H+](Cc3nc(-c4cccc(C)c4)oc3C)C2)CC1 ZINC000015879147 563011710 /nfs/dbraw/zinc/01/17/10/563011710.db2.gz QOMBVOFZPURYGG-OAQYLSRUSA-N 1 0 468.598 3.908 3 0 JHAFRO O=C1CC[C@](CC[NH+]2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 ZINC000022927851 563017931 /nfs/dbraw/zinc/01/79/31/563017931.db2.gz OMVAUXCXIPKTJF-XMMPIXPASA-N 1 0 466.453 3.670 1 0 JHAFRO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](Cc4cccc5ccccc54)CC3)[C@@H]1CO2 ZINC000022930635 563018282 /nfs/dbraw/zinc/01/82/82/563018282.db2.gz JNMSRIDVZNTYJE-HOFKKMOUSA-N 1 0 473.573 3.786 1 0 JHAFRO C[N@H+](CCOCCNC(=S)NC(=O)c1ccc2c(c1)-c1ccccc1C2=O)Cc1ccccc1 ZINC000026749326 563035161 /nfs/dbraw/zinc/03/51/61/563035161.db2.gz XSNGHMYVAVSAGU-UHFFFAOYSA-N 1 0 473.598 3.651 1 0 JHAFRO COc1ccc(S(=O)(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1N1CC[NH2+]CC1 ZINC000027650042 563048493 /nfs/dbraw/zinc/04/84/93/563048493.db2.gz JFOODCMHJBJBFA-UHFFFAOYSA-N 1 0 450.775 3.866 1 0 JHAFRO COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Cl)cc1N1CC[NH2+]CC1 ZINC000027656681 563049212 /nfs/dbraw/zinc/04/92/12/563049212.db2.gz ILTMQKYWOPLCSC-UHFFFAOYSA-N 1 0 450.775 3.866 1 0 JHAFRO COc1cc(C)c(CC[N@H+](C)CCOc2ccc(NS(C)(=O)=O)cc2Cl)cc1OC ZINC000027988773 563053915 /nfs/dbraw/zinc/05/39/15/563053915.db2.gz FXRKWCUKVZCRPR-UHFFFAOYSA-N 1 0 456.992 3.590 1 0 JHAFRO COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(C(F)(F)F)c[nH]3)cc2)cc1OC ZINC000028014666 563055012 /nfs/dbraw/zinc/05/50/12/563055012.db2.gz BPDMHTWYCOENTL-KRWDZBQOSA-N 1 0 465.472 3.685 1 0 JHAFRO CCNc1nc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H]([NH3+])c3ccccc3)c2=O)cs1 ZINC000028372408 563062339 /nfs/dbraw/zinc/06/23/39/563062339.db2.gz RGNMFHPLISZYLE-FQEVSTJZSA-N 1 0 497.571 3.900 1 0 JHAFRO COc1ccc2nccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(c3)NC(=O)CS5)C4)c2n1 ZINC000028703214 563074832 /nfs/dbraw/zinc/07/48/32/563074832.db2.gz QLPCUGFCMMHTOH-QGZVFWFLSA-N 1 0 472.574 3.515 1 0 JHAFRO Cc1cc(C2=[NH+]C[C@@H](C)N2)cc2nc(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000028703703 563075058 /nfs/dbraw/zinc/07/50/58/563075058.db2.gz QQDQTWDEUJPACU-VLIAUNLRSA-N 1 0 476.968 3.764 1 0 JHAFRO OC1CC[NH+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 ZINC000028817136 563079671 /nfs/dbraw/zinc/07/96/71/563079671.db2.gz ISWJWVDIXBDXGN-UHFFFAOYSA-N 1 0 471.540 3.967 1 0 JHAFRO CS(=O)(=O)N[C@@H](Cc1ccc(NC(N)=[NH2+])cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028869481 563083957 /nfs/dbraw/zinc/08/39/57/563083957.db2.gz IBIDHFLEIDMKCW-OAQYLSRUSA-N 1 0 488.506 3.761 1 0 JHAFRO [NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccccc1)Cc1cc(F)c(F)cc1F ZINC000028967888 563089534 /nfs/dbraw/zinc/08/95/34/563089534.db2.gz QTVNDHFXVZVLIP-BEFAXECRSA-N 1 0 497.443 3.800 1 0 JHAFRO Cc1cc2ncc(=O)n(CC(=O)N3CCC[C@@H](c4ccccc4)[C@@H]3C[NH+]3CCCC3)c2cc1C ZINC000029044977 563092272 /nfs/dbraw/zinc/09/22/72/563092272.db2.gz HRYXMTQIDOBCMH-OZXSUGGESA-N 1 0 458.606 3.884 1 0 JHAFRO Cc1cc2ncc(=O)n(CC(=O)N3CCC[C@@H](c4ccccc4)[C@H]3C[NH+]3CCCC3)c2cc1C ZINC000029044983 563092275 /nfs/dbraw/zinc/09/22/75/563092275.db2.gz HRYXMTQIDOBCMH-JYFHCDHNSA-N 1 0 458.606 3.884 1 0 JHAFRO CC1([NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)CCN(S(=O)(=O)c2cccs2)CC1 ZINC000029125371 563094746 /nfs/dbraw/zinc/09/47/46/563094746.db2.gz UWJUTWPLYJXYLV-UHFFFAOYSA-N 1 0 455.045 3.928 1 0 JHAFRO C[C@H](Cc1cccc(CC(=O)NC2CCCCCCC2)c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1 ZINC000029131110 563097036 /nfs/dbraw/zinc/09/70/36/563097036.db2.gz JNIZPGPDAMGVQP-HRFSGMKKSA-N 1 0 468.638 3.910 1 0 JHAFRO Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)C(C)(C)[NH3+])c(C)c34)c2F)[nH]1 ZINC000029134383 563097868 /nfs/dbraw/zinc/09/78/68/563097868.db2.gz DCAYLEMIOBABRN-CYBMUJFWSA-N 1 0 455.490 3.807 1 0 JHAFRO CCC[N@H+](CCCN1CCc2cc(OC)c(OC)cc2CC1=O)CCc1ccc(OC)c(OC)c1 ZINC000029313735 563099893 /nfs/dbraw/zinc/09/98/93/563099893.db2.gz JMDSHZUUFBPHLT-UHFFFAOYSA-N 1 0 484.637 3.993 1 0 JHAFRO C[NH2+][C@@H](C)CCCC[C@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)N1CCCCC1 ZINC000029569023 563107625 /nfs/dbraw/zinc/10/76/25/563107625.db2.gz SOYZYYKXBLBUDR-REWPJTCUSA-N 1 0 488.698 3.734 1 0 JHAFRO CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@@](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)(C(C)C)C1 ZINC000034663234 563114599 /nfs/dbraw/zinc/11/45/99/563114599.db2.gz VBMPRCMEFUCQPO-SJHORNLWSA-N 1 0 497.602 3.942 1 0 JHAFRO O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+]CCCSCC[NH2+]CCc1cccc(Cl)c1)ccc2[O-] ZINC000034946550 563117605 /nfs/dbraw/zinc/11/76/05/563117605.db2.gz JNRWMDWBIFENSQ-IBGZPJMESA-N 1 0 482.071 3.527 1 0 JHAFRO C[NH+]1CCN(c2cccc3nc(CN(CC(F)(F)F)[C@@H]4CCCc5cccnc54)cn32)CC1 ZINC000035801798 563120356 /nfs/dbraw/zinc/12/03/56/563120356.db2.gz YFHHDEUDFFNCEW-HXUWFJFHSA-N 1 0 458.532 3.923 1 0 JHAFRO CC(C)(C)NC(=O)NCCCC[NH+]1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1 ZINC000036089325 563121934 /nfs/dbraw/zinc/12/19/34/563121934.db2.gz RRNLVYSLHABLSU-UHFFFAOYSA-N 1 0 458.573 3.793 1 0 JHAFRO C[NH2+][C@@H](C)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC[C@@H]4[C@@H](CC[C@H](NC(=O)C(C)C)[C@@]4(C)CO)C[C@H]3C(=O)C[C@]12C ZINC000036287166 563125458 /nfs/dbraw/zinc/12/54/58/563125458.db2.gz YYHDFFKKPLCFHT-OSTWMFIYSA-N 1 0 490.729 3.542 1 0 JHAFRO COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000036476002 563130391 /nfs/dbraw/zinc/13/03/91/563130391.db2.gz QWWMIXXQNLRXIB-ATTGEPADSA-N 1 0 484.596 3.666 1 0 JHAFRO CCCC1=C(C(=O)OCc2ccc(C(=O)NCCC[NH+](C)C)cc2)[C@@H](c2cccc(C)c2)NC(=O)N1 ZINC000038803797 563135556 /nfs/dbraw/zinc/13/55/56/563135556.db2.gz LCZKVJIWEXBETM-RUZDIDTESA-N 1 0 492.620 3.828 1 0 JHAFRO O=C(NC1CC1)c1ccc(F)cc1OC[C@@H](O)C[NH+]1CCC2(Cc3cc(Cl)ccc3O2)CC1 ZINC000038802926 563135559 /nfs/dbraw/zinc/13/55/59/563135559.db2.gz SXFCZOCWXLILSQ-FQEVSTJZSA-N 1 0 474.960 3.581 1 0 JHAFRO COc1cc(C(=O)OCCn2c3ccccc3c3c2CC[C@@H]([NH+](C)C)C3)cc(OC)c1OC ZINC000039214083 563136489 /nfs/dbraw/zinc/13/64/89/563136489.db2.gz BHRQDCAZOJXVTK-GOSISDBHSA-N 1 0 452.551 3.943 1 0 JHAFRO O=C(O[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@@H+](CC1CC1)CC[C@]532)c1cnc2ccccc2c1 ZINC000040403020 563139632 /nfs/dbraw/zinc/13/96/32/563139632.db2.gz LSUKIFCNOSCSGZ-BJXGRRSKSA-N 1 0 496.563 3.938 1 0 JHAFRO CCNC(=[NH2+])SCCCN1C(=O)C2=C(C1=O)N1c3ccccc3C[C@H]1c1cccc3ccn2c31 ZINC000040409277 563140539 /nfs/dbraw/zinc/14/05/39/563140539.db2.gz WTNLCQZGISMWKP-FQEVSTJZSA-N 1 0 471.586 3.964 1 0 JHAFRO C[N@H+](Cc1ccc(NC(=O)c2ccccc2)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040565063 563145463 /nfs/dbraw/zinc/14/54/63/563145463.db2.gz XXMOELLDJIUFFS-SANMLTNESA-N 1 0 477.515 3.828 1 0 JHAFRO O=C(c1ccco1)N1CC[C@](CC[NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccccc2)C1 ZINC000040955730 563160792 /nfs/dbraw/zinc/16/07/92/563160792.db2.gz IUQZDMXIGQOETI-LJAQVGFWSA-N 1 0 498.627 3.882 1 0 JHAFRO COc1nc2c(cc1F)ncc(Cl)c2CCN1CCC([NH2+]Cc2ccc3c(c2)NC(=O)CO3)CC1 ZINC000045201142 563178036 /nfs/dbraw/zinc/17/80/36/563178036.db2.gz QQVWMPSRDRAOSY-UHFFFAOYSA-N 1 0 499.974 3.559 1 0 JHAFRO COc1cccc([C@]2(C)CC[N@H+](C[C@@H](NC(=O)[C@H]3Cc4ccc(O)cc4CN3)C(C)C)C[C@@H]2C)c1 ZINC000045289016 563184588 /nfs/dbraw/zinc/18/45/88/563184588.db2.gz DXQSWBPXHPUDDS-XAOJMSMDSA-N 1 0 479.665 3.856 1 0 JHAFRO C[NH+](C)CCc1ccc(OCCCNC(=O)c2cc(Br)c[nH]2)c(Br)c1 ZINC000045358743 563192772 /nfs/dbraw/zinc/19/27/72/563192772.db2.gz OKRQYCNXUDRKKP-UHFFFAOYSA-N 1 0 473.209 3.843 1 0 JHAFRO C[NH+]1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3ccc(Cl)c(Cl)c3n2)CC1 ZINC000045371287 563193748 /nfs/dbraw/zinc/19/37/48/563193748.db2.gz UASNYVKNGFKWEQ-UHFFFAOYSA-N 1 0 495.436 3.542 1 0 JHAFRO CCNC(=O)NCc1ccccc1-c1cc(-c2cnc(NC(C)C)s2)nc(NCC[NH+](C)C)n1 ZINC000058650329 563208574 /nfs/dbraw/zinc/20/85/74/563208574.db2.gz JQWPDTBHOVYRPB-UHFFFAOYSA-N 1 0 482.658 3.880 1 0 in-vitro JHAFRO CCc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cn2c1N(CCC(C)C)CC[NH+](C)C ZINC000061897222 563209844 /nfs/dbraw/zinc/20/98/44/563209844.db2.gz WSDHKWLZHXKIIW-UHFFFAOYSA-N 1 0 479.625 3.970 3 0 JHAFRO NC(=[NH2+])c1ccc(NC(=O)c2ccc3c(c2)N[C@@H](CC(=O)[O-])C[N@@H+](CCc2ccccc2)C3)cc1 ZINC000000598995 562918444 /nfs/dbraw/zinc/91/84/44/562918444.db2.gz LTQLHHJBHMSIOH-QHCPKHFHSA-N 1 0 471.561 3.536 1 0 JHAFRO Cc1oc(-c2ccc(Cl)cc2)nc1C[N@@H+]1CCC[C@@H](C(=O)NCCCN2CCCC2=O)C1 ZINC000006577734 562937855 /nfs/dbraw/zinc/93/78/55/562937855.db2.gz XXSVGJLZKRTMFB-LJQANCHMSA-N 1 0 458.990 3.644 3 0 JHAFRO Cc1ccc(C[NH+]2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)cc1C ZINC000011913542 562957951 /nfs/dbraw/zinc/95/79/51/562957951.db2.gz BFDRCBJTQBCSMH-YIXXDRMTSA-N 1 0 462.594 3.537 1 0 JHAFRO COc1ccc(C[NH+]2CCC3(CC2)c2ccccc2[C@@H](NC(=O)c2ccccc2)[C@@H]3O)cc1O ZINC000011978211 562958128 /nfs/dbraw/zinc/95/81/28/562958128.db2.gz LXVMOEQLWXXMDI-FTJBHMTQSA-N 1 0 458.558 3.780 1 0 JHAFRO C[NH+](C)CC(C)(C)CNC(=O)c1cnn(-c2nccc(-c3ccc4c(c3)OCO4)n2)c1-c1ccco1 ZINC000012048701 562958988 /nfs/dbraw/zinc/95/89/88/562958988.db2.gz ZIKIROUEJNNXCV-UHFFFAOYSA-N 1 0 488.548 3.636 1 0 JHAFRO CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@@H]2CC[N@H+](Cc3ccccc3)C2)c1=O ZINC000012053940 562958993 /nfs/dbraw/zinc/95/89/93/562958993.db2.gz GDAJOVQPNLRNIY-OAQYLSRUSA-N 1 0 478.637 3.886 1 0 JHAFRO O=C(C[NH2+]Cc1ccc(Cl)cc1)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 ZINC000013518533 562970664 /nfs/dbraw/zinc/97/06/64/562970664.db2.gz OQMVEWCTQRVEHK-AREMUKBSSA-N 1 0 489.019 3.997 1 0 JHAFRO Cc1ccc(CCN2C3=[NH+]C[C@H](Cc4ccc(O)cc4)N3C[C@@H]2CCCNC(=O)C2CCC2)cc1 ZINC000013545610 562973193 /nfs/dbraw/zinc/97/31/93/562973193.db2.gz MULFGPIFJIFKFH-UIOOFZCWSA-N 1 0 474.649 3.907 3 0 JHAFRO C[NH2+]Cc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1 ZINC000013588664 562977692 /nfs/dbraw/zinc/97/76/92/562977692.db2.gz ABSGECIJVBAYGR-SANMLTNESA-N 1 0 484.600 3.823 1 0 JHAFRO CC(=O)c1c(C)c2cnc(Nc3ccc(N4C[C@@H](C)[NH2+][C@@H](C)C4)cn3)nc2n(C2CCCC2)c1=O ZINC000013641687 562980322 /nfs/dbraw/zinc/98/03/22/562980322.db2.gz PIIDNGITKPNUBR-IYBDPMFKSA-N 1 0 475.597 3.743 1 0 JHAFRO COC(=O)C[C@]1(C(=O)Nc2ccc(-c3ccccc3OC)cc2)CC(c2cccc(C(N)=[NH2+])c2)=NO1 ZINC000013799283 562993646 /nfs/dbraw/zinc/99/36/46/562993646.db2.gz PXTNTPBGYHDLNV-MHZLTWQESA-N 1 0 486.528 3.711 1 0 JHAFRO C[NH2+]Cc1ccccc1-c1ccc(N2CCc3c(C(N)=O)nn(-c4ccc(OC)cc4)c3C2=O)cc1 ZINC000014969463 563009583 /nfs/dbraw/zinc/00/95/83/563009583.db2.gz WBJAPJNKSSQXAT-UHFFFAOYSA-N 1 0 481.556 3.569 1 0 JHAFRO COc1cc2c(cc1OC)CN([C@H]1CCC[N@H+](CCCOc3ccc4c(c3)OCO4)C1)CC2 ZINC000022930503 563018148 /nfs/dbraw/zinc/01/81/48/563018148.db2.gz NVIVNAFZSPJJAX-NRFANRHFSA-N 1 0 454.567 3.724 1 0 JHAFRO Fc1ccc(CC[NH+]2CCN(C[C@H](F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000022930985 563018444 /nfs/dbraw/zinc/01/84/44/563018444.db2.gz VFHKZPKYRSMQOV-JOCHJYFZSA-N 1 0 450.537 3.629 1 0 JHAFRO C[NH+]1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(NC(N)=O)nc3n2)CC1 ZINC000022941826 563019857 /nfs/dbraw/zinc/01/98/57/563019857.db2.gz TWSKIHWXLLKVLC-UHFFFAOYSA-N 1 0 489.411 3.539 1 0 JHAFRO CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@@](CCC)([NH2+]CCCC2CCCCC2)C1=O ZINC000026186048 563024050 /nfs/dbraw/zinc/02/40/50/563024050.db2.gz UIIXBVIBMYKPTA-VMODYCNZSA-N 1 0 478.722 3.893 1 0 JHAFRO CCC(=O)N(c1ccccc1Cl)C1(c2ccccc2)CC[NH+](CCn2nnn(CC)c2=O)CC1 ZINC000026570514 563030001 /nfs/dbraw/zinc/03/00/01/563030001.db2.gz XPLYNNUFCSAYSB-UHFFFAOYSA-N 1 0 483.016 3.548 1 0 JHAFRO CN(C(=O)[C@@H](Cc1ccc(C[NH3+])cc1)NS(=O)(=O)c1ccc2c(c1)CCCCC2)C1CCCC1 ZINC000027105135 563040213 /nfs/dbraw/zinc/04/02/13/563040213.db2.gz FRWGOOHSKJKRKQ-AREMUKBSSA-N 1 0 483.678 3.705 1 0 JHAFRO O=C1NC(=O)[C@@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)c4cccc(Cl)c4)CC3)cc2)S1 ZINC000027856009 563052091 /nfs/dbraw/zinc/05/20/91/563052091.db2.gz WDFPMDURAIDMJI-LEWJYISDSA-N 1 0 459.999 3.526 1 0 JHAFRO Cc1cc(OCC2CCN(C(N)=[NH2+])CC2)cc(OS(=O)(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000027888179 563052845 /nfs/dbraw/zinc/05/28/45/563052845.db2.gz LTPWKMKZBSODOB-UHFFFAOYSA-N 1 0 471.501 3.766 1 0 JHAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCN2c3ccccc3C3(CC3)C2=O)CC1 ZINC000027902084 563053434 /nfs/dbraw/zinc/05/34/34/563053434.db2.gz MAEFVDDMOZESKZ-UHFFFAOYSA-N 1 0 461.606 3.989 1 0 JHAFRO CC(=O)N1CCc2ccc(N(C(=O)/C=C/c3cc[n+]([O-])cc3)C3CC[NH+](Cc4ccccc4)CC3)cc21 ZINC000028245193 563058775 /nfs/dbraw/zinc/05/87/75/563058775.db2.gz RSKYYZVFQNZCRU-JXMROGBWSA-N 1 0 496.611 3.940 1 0 JHAFRO Cn1c(Cc2c[nH]c3ccccc23)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)[NH3+] ZINC000028636269 563071731 /nfs/dbraw/zinc/07/17/31/563071731.db2.gz ZYIOQMMUZFYJNO-JOCHJYFZSA-N 1 0 455.566 3.506 1 0 JHAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc5ccccc5n4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950335 563087035 /nfs/dbraw/zinc/08/70/35/563087035.db2.gz LVHUMTFXKYMKOO-JQYIIUTOSA-N 1 0 470.617 3.627 1 0 JHAFRO C[N@@H+]1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(Br)c(c43)C[C@H]21 ZINC000029038621 563090795 /nfs/dbraw/zinc/09/07/95/563090795.db2.gz JNZBHFXHCIXBOM-HGHGUNKESA-N 1 0 494.437 3.634 1 0 JHAFRO Cn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2C[NH2+]CCCc2ccc(F)cc2)c1 ZINC000029039101 563091040 /nfs/dbraw/zinc/09/10/40/563091040.db2.gz BIHUZMHUADUJOS-NZQKXSOJSA-N 1 0 465.577 3.919 1 0 JHAFRO CC[NH2+]Cc1cccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c1 ZINC000029041666 563091722 /nfs/dbraw/zinc/09/17/22/563091722.db2.gz JBRWEJMXORBYNB-UHFFFAOYSA-N 1 0 460.538 3.975 1 0 JHAFRO Cc1cc2c(cc1C)N(CC(=O)N1CCC[C@@H](c3ccccc3)[C@H]1C[NH+]1CCCC1)C(=O)CO2 ZINC000029045418 563092354 /nfs/dbraw/zinc/09/23/54/563092354.db2.gz BZSFGIPFIXKNRM-UKILVPOCSA-N 1 0 461.606 3.899 1 0 JHAFRO O=S(=O)(NCCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1OC(F)(F)F ZINC000029125372 563094738 /nfs/dbraw/zinc/09/47/38/563094738.db2.gz QCOHFDCKNXXYHU-UHFFFAOYSA-N 1 0 492.947 3.891 1 0 JHAFRO O=S(=O)(c1ccccc1Cl)N1CCC([NH+]2CCC(O)(c3cc(F)c(F)c(F)c3)CC2)CC1 ZINC000029125776 563094930 /nfs/dbraw/zinc/09/49/30/563094930.db2.gz GOLXJWPUEROZEO-UHFFFAOYSA-N 1 0 488.959 3.894 1 0 JHAFRO C[NH2+]Cc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1 ZINC000029128233 563096129 /nfs/dbraw/zinc/09/61/29/563096129.db2.gz VMQFSSFLJLPVQF-UHFFFAOYSA-N 1 0 482.495 3.536 1 0 JHAFRO COc1ccc(CCC[N@H+](C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029311623 563099886 /nfs/dbraw/zinc/09/98/86/563099886.db2.gz YRLKEKWJRPBWQO-UHFFFAOYSA-N 1 0 470.610 3.603 1 0 JHAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]21 ZINC000029344182 563101270 /nfs/dbraw/zinc/10/12/70/563101270.db2.gz JSVIAXKQDMQOAP-JXFKEZNVSA-N 1 0 461.587 3.965 1 0 JHAFRO CC(=O)c1c(=O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1SCCN1CCOCC1 ZINC000031901411 563109001 /nfs/dbraw/zinc/10/90/01/563109001.db2.gz KMLFGRLWEBHUFT-UHFFFAOYSA-N 1 0 467.616 3.985 1 0 JHAFRO Cc1ccc2c(=O)c(C(=O)NC3CCCCC3)cn(CC[NH+]3CCN(c4ccccc4)CC3)c2n1 ZINC000035050293 563118532 /nfs/dbraw/zinc/11/85/32/563118532.db2.gz QLAITGAXZUUTPC-UHFFFAOYSA-N 1 0 473.621 3.590 1 0 JHAFRO Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@H]([NH+](C)C)C4)cc3)ncc2F)n1C(C)C ZINC000035261946 563119578 /nfs/dbraw/zinc/11/95/78/563119578.db2.gz BACSZMCLZIDTIO-IBGZPJMESA-N 1 0 451.550 3.888 1 0 in-vivo JHAFRO O=C(NC1CC[NH+]([C@H]2CCc3cc4c(cc32)OCO4)CC1)c1cc(=O)c2cc(F)ccc2o1 ZINC000036126699 563122522 /nfs/dbraw/zinc/12/25/22/563122522.db2.gz BMVVLXNEZZJMOQ-IBGZPJMESA-N 1 0 450.466 3.543 1 0 JHAFRO [NH3+][C@@H](Cc1ccc(CO)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1 ZINC000036216164 563124257 /nfs/dbraw/zinc/12/42/57/563124257.db2.gz VKWOCVJTQUKHNU-AHWVRZQESA-N 1 0 452.558 3.765 1 0 JHAFRO COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(Cl)cc5)[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000036221604 563124360 /nfs/dbraw/zinc/12/43/60/563124360.db2.gz LCRBGGVXFPUISF-UXWNPHPLSA-N 1 0 478.976 3.539 1 0 JHAFRO C[NH+](C)[C@@H]1CCN(c2ccc(-c3coc4cc(C5=CC[C@H]6OCCO[C@@H]6C5)ccc4c3=O)cn2)C1 ZINC000036351609 563126954 /nfs/dbraw/zinc/12/69/54/563126954.db2.gz MXYLYLDLHACXFI-YMVVMYQSSA-N 1 0 473.573 3.957 1 0 JHAFRO O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCCN1C(=O)c1ccccc1 ZINC000036435477 563130172 /nfs/dbraw/zinc/13/01/72/563130172.db2.gz HCIIIHBTLQASRG-DEOSSOPVSA-N 1 0 469.029 3.663 1 0 in-vitro JHAFRO CCNC(=O)c1cc2c(nc(N)nc2-c2cc(OCC[NH2+]CCOC)c(Cl)cc2Cl)s1 ZINC000037246102 563130904 /nfs/dbraw/zinc/13/09/04/563130904.db2.gz SZHAICFRANHMKQ-UHFFFAOYSA-N 1 0 484.409 3.612 1 0 JHAFRO COc1ccc([C@]2(O)CCCC[C@@H]2[NH+]2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1 ZINC000038147493 563131794 /nfs/dbraw/zinc/13/17/94/563131794.db2.gz ZYEFPZVKGCDVEY-NLJOTIRTSA-N 1 0 452.570 3.960 1 0 JHAFRO C[C@H](Nc1c(-c2c(F)cc(OCCC[NH3+])cc2F)c(Cl)nc2ncnn21)C(F)(F)F ZINC000040764289 563148252 /nfs/dbraw/zinc/14/82/52/563148252.db2.gz LZZPXHJWPSSTMF-QMMMGPOBSA-N 1 0 450.799 3.813 1 0 JHAFRO Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)c(F)c3)n2)n1C(C)C ZINC000040846214 563149257 /nfs/dbraw/zinc/14/92/57/563149257.db2.gz AEZMHSFAAKOLNC-UHFFFAOYSA-N 1 0 451.550 3.936 1 0 JHAFRO O=C(O[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@@H+](CC1CC1)CC[C@]532)c1ccc2ccccc2n1 ZINC000040914385 563155175 /nfs/dbraw/zinc/15/51/75/563155175.db2.gz YJAZHMHKHAZEMM-BJXGRRSKSA-N 1 0 496.563 3.938 1 0 JHAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(CNC(=O)CC2CCCCC2)CC1 ZINC000040950469 563159425 /nfs/dbraw/zinc/15/94/25/563159425.db2.gz KCDAAARENXDVSY-UHFFFAOYSA-N 1 0 466.022 3.886 1 0 JHAFRO CC[C@H](C)[NH2+]Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O ZINC000040955232 563160731 /nfs/dbraw/zinc/16/07/31/563160731.db2.gz IUPOUNFOIQBJFD-HNNXBMFYSA-N 1 0 466.611 4.399 1 0 JHAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5cccc6c5n(c4=O)CCC6)CC3)c2c1 ZINC000045192532 563176449 /nfs/dbraw/zinc/17/64/49/563176449.db2.gz BQCAGILNYZWPKG-NDEPHWFRSA-N 1 0 498.627 3.792 1 0 JHAFRO COc1cccc(C[N@@H+]2CC[C@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)c1OC ZINC000045193363 563176599 /nfs/dbraw/zinc/17/65/99/563176599.db2.gz QCSOJRBGKOQXLE-NRFANRHFSA-N 1 0 462.550 3.890 1 0 JHAFRO CO[C@]12C=C[C@@]3(C[C@@H]1[C@@](C)(O)CCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1C)[C@H]2O5 ZINC000045291324 563185088 /nfs/dbraw/zinc/18/50/88/563185088.db2.gz ALOSAFNTVICCGI-GVOMISRNSA-N 1 0 473.613 3.996 1 0 JHAFRO [NH3+][C@H](COc1cncc(-c2ccc3c(c2)[C@@H](c2ncc[nH]2)C(=O)N3)c1)Cc1c[nH]c2ccccc12 ZINC000045303170 563187049 /nfs/dbraw/zinc/18/70/49/563187049.db2.gz IPSDVNHSWVWWKS-DFBJGRDBSA-N 1 0 464.529 3.986 1 0 JHAFRO Cc1[nH]nc2ncc(-c3cc(OC[C@@H]([NH3+])Cc4ccccc4)c(N)nc3-c3ccoc3C)nc12 ZINC000045352391 563192007 /nfs/dbraw/zinc/19/20/07/563192007.db2.gz SSMMEOSYEUOMIT-KRWDZBQOSA-N 1 0 455.522 3.823 1 0 JHAFRO Cn1c(=O)cccc1N1CCN(C(=O)CC[N@H+](C)CCC2c3ccccc3-c3ccccc32)CC1 ZINC000045506051 563196408 /nfs/dbraw/zinc/19/64/08/563196408.db2.gz MMJXGCWIYPSJMX-UHFFFAOYSA-N 1 0 470.617 3.558 1 0 JHAFRO C[NH2+]CCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCCc2c[nH]c3ccccc23)c1 ZINC000049051515 563200128 /nfs/dbraw/zinc/20/01/28/563200128.db2.gz CTIJHIXSHKHOPF-UHFFFAOYSA-N 1 0 484.526 3.654 1 0 JHAFRO CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@H]1Cc2ccc(O)cc2CO1 ZINC000049111698 563202338 /nfs/dbraw/zinc/20/23/38/563202338.db2.gz VUCUGZSKBWVGSF-XIFUISQJSA-N 1 0 466.622 3.980 1 0 JHAFRO O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1C[NH2+]CCCn1ccnc1)OCO3 ZINC000058541765 563207204 /nfs/dbraw/zinc/20/72/04/563207204.db2.gz HFEVGMWSJZFLRW-UHFFFAOYSA-N 1 0 465.513 3.684 1 0 JHAFRO O=C1[C@H]2[C@@H](c3ccccc3)[NH2+][C@]3(CCCN(Cc4ccccc4)C3=O)[C@H]2C(=O)N1Cc1ccccc1 ZINC000061921255 563211044 /nfs/dbraw/zinc/21/10/44/563211044.db2.gz KFWNEDVZXVXVTQ-VIDGLSEISA-N 1 0 479.580 3.694 3 0 JHAFRO Cc1cc(OCC2CCN(C(N)=[NH2+])CC2)cc(OS(=O)(=O)c2ccccc2C(F)(F)F)c1 ZINC000001893795 562923972 /nfs/dbraw/zinc/92/39/72/562923972.db2.gz HAPGDUVAROLCSP-UHFFFAOYSA-N 1 0 471.501 3.766 1 0 JHAFRO O=C(NCc1ccc2c(c1)OCO2)C1CC[NH+](Cc2cnn(-c3ccccc3)c2-n2cccc2)CC1 ZINC000002960435 562926450 /nfs/dbraw/zinc/92/64/50/562926450.db2.gz OSEXQBXDAZKUNR-UHFFFAOYSA-N 1 0 483.572 3.920 3 0 JHAFRO CC(C)([NH3+])CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3C(N)=O)cc2)C1=O ZINC000003783539 562927911 /nfs/dbraw/zinc/92/79/11/562927911.db2.gz ONKLONLCAMAVMQ-XMMPIXPASA-N 1 0 484.600 3.544 1 0 JHAFRO CCC(CC)C[NH+]1CCC(S(=O)(=O)CCCCOc2ccc3[nH]c4nc(=O)[nH]c-4cc3c2)CC1 ZINC000003783609 562927972 /nfs/dbraw/zinc/92/79/72/562927972.db2.gz LYRHDYQTICWWLS-UHFFFAOYSA-N 1 0 488.654 3.879 1 0 JHAFRO OC[C@H]([NH2+]C1CCN(C[C@@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 ZINC000003827602 562929370 /nfs/dbraw/zinc/92/93/70/562929370.db2.gz VPZGVIBJHBLZSH-LVXARBLLSA-N 1 0 480.563 3.556 1 0 JHAFRO Cc1ccc(C[NH+]2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@H]4CCCO4)C3=O)CC2)cc1C ZINC000011913541 562957957 /nfs/dbraw/zinc/95/79/57/562957957.db2.gz BFDRCBJTQBCSMH-KCWPFWIISA-N 1 0 462.594 3.537 1 0 JHAFRO Cc1ccc(C[NH+]2CCC([C@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)cc1C ZINC000011913540 562957978 /nfs/dbraw/zinc/95/79/78/562957978.db2.gz BFDRCBJTQBCSMH-WNCULLNHSA-N 1 0 462.594 3.537 1 0 JHAFRO Cc1ccc2c(c1)C[C@@H]([NH2+]CC1CN(CCNS(=O)(=O)c3cccc4ccccc43)C1)CCC2 ZINC000013439535 562962854 /nfs/dbraw/zinc/96/28/54/562962854.db2.gz AMQSYOMODAGIDR-SANMLTNESA-N 1 0 477.674 3.896 1 0 JHAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N[C@@H](COCCCc1ccccc1)COC(C)(C)C ZINC000013447999 562964467 /nfs/dbraw/zinc/96/44/67/562964467.db2.gz VPGFGOKAQKDDNQ-DHLKQENFSA-N 1 0 456.627 3.828 1 0 JHAFRO COc1cc2c(cc1OCCC[NH3+])ncnc2N1CCN(C(=O)Nc2ccc(OC(C)C)cc2)CC1 ZINC000013475694 562967046 /nfs/dbraw/zinc/96/70/46/562967046.db2.gz UZBPWWSSGCWVFM-UHFFFAOYSA-N 1 0 494.596 3.507 1 0 JHAFRO O=C1NCCN1CC[NH+]1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4c[nH]nn4)cc23)CC1 ZINC000013493016 562970149 /nfs/dbraw/zinc/97/01/49/562970149.db2.gz TZCZMKAONNBNIA-UHFFFAOYSA-N 1 0 473.556 3.759 1 0 JHAFRO COc1cccc(OCCC[N@@H+]2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)c1 ZINC000013558924 562974479 /nfs/dbraw/zinc/97/44/79/562974479.db2.gz CEWRMCPTHVCUHF-HXUWFJFHSA-N 1 0 454.567 3.644 1 0 JHAFRO [NH3+]CCCN1C(=O)[C@H](CCc2ccccc2)N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O ZINC000013588719 562977737 /nfs/dbraw/zinc/97/77/37/562977737.db2.gz PFINALOXYBWKEC-VWLOTQADSA-N 1 0 495.587 3.648 1 0 JHAFRO [NH3+]Cc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)CC(c3ccccc3)c3ccccc3)C2=O)c1 ZINC000013588689 562977746 /nfs/dbraw/zinc/97/77/46/562977746.db2.gz XLHDYTQMNPVLMS-MHZLTWQESA-N 1 0 498.627 3.803 1 0 JHAFRO CC(C)OCCNc1ncc(Cl)cc1C(=O)NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013685213 562984457 /nfs/dbraw/zinc/98/44/57/562984457.db2.gz RWCFUFFRGAMLIQ-UHFFFAOYSA-N 1 0 474.989 3.695 1 0 JHAFRO COc1cccc2sc3c([nH]c(=O)n(CC[N@@H+]4C[C@@H]5CCc6c(OC)cccc6[C@@H]5C4)c3=O)c21 ZINC000013807884 562995461 /nfs/dbraw/zinc/99/54/61/562995461.db2.gz VDWLXTZJSKQKLN-MAUKXSAKSA-N 1 0 477.586 3.584 1 0 JHAFRO CCC[N@H+](CCCCN1C(=O)CC(C)(C)CC1=O)[C@H]1CCc2ccc3[nH]c(C(N)=O)cc3c2C1 ZINC000013832104 562999525 /nfs/dbraw/zinc/99/95/25/562999525.db2.gz FBQVSOZYMOLIKP-IBGZPJMESA-N 1 0 466.626 3.792 1 0 JHAFRO C[NH+]1CCN(c2ccc(Nc3ncc(C(=O)c4cccc(C(F)(F)F)c4)c(N)n3)cc2)CC1 ZINC000014950212 563007163 /nfs/dbraw/zinc/00/71/63/563007163.db2.gz JZQTULHGDHUQDF-UHFFFAOYSA-N 1 0 456.472 3.804 1 0 JHAFRO CCn1c2cc(Oc3cccc(NC(=O)c4ccc(C[NH3+])cc4)c3)ncc2nc1-c1nonc1N ZINC000014954318 563007336 /nfs/dbraw/zinc/00/73/36/563007336.db2.gz GEUNAFQIZOWNSN-UHFFFAOYSA-N 1 0 470.493 3.587 1 0 JHAFRO COc1cc2c(cc1OC)C1=NO[C@H](CN3CC[NH+](Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2 ZINC000022930672 563018248 /nfs/dbraw/zinc/01/82/48/563018248.db2.gz XHLHZPFSBCZVEA-WNCULLNHSA-N 1 0 473.573 3.786 1 0 JHAFRO CN1CC[NH+](CCCNc2ccc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1 ZINC000022939630 563019469 /nfs/dbraw/zinc/01/94/69/563019469.db2.gz ALESBZWZJZPACS-UHFFFAOYSA-N 1 0 460.409 3.957 1 0 JHAFRO CCCC[N@H+](C)CCCCNC(=O)c1cc(I)c(NC(C)=O)cc1OC ZINC000028702522 563074630 /nfs/dbraw/zinc/07/46/30/563074630.db2.gz SSZFGJAQGRGINE-UHFFFAOYSA-N 1 0 475.371 3.500 1 0 JHAFRO C[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2ccc(Cl)c(N)c2)=[NH+]O1 ZINC000025975345 563020751 /nfs/dbraw/zinc/02/07/51/563020751.db2.gz YBRYARGLQPBMTO-QHCPKHFHSA-N 1 0 484.965 3.758 1 0 JHAFRO COc1ccc(OC[C@@H](O)CN2CC[NH+](C3c4ccccc4CCc4ccccc43)CC2)cc1 ZINC000026143325 563022233 /nfs/dbraw/zinc/02/22/33/563022233.db2.gz WFTZGKHFAXEEJA-DEOSSOPVSA-N 1 0 458.602 3.941 1 0 JHAFRO [NH3+]CCCC[C@H]1NC(=O)N([C@H](CC2CCCCC2)C(=O)N2CCC3(CCc4ccccc43)CC2)C1=O ZINC000026271800 563025116 /nfs/dbraw/zinc/02/51/16/563025116.db2.gz RKPBQBYHWRMMNA-JWQCQUIFSA-N 1 0 494.680 3.881 1 0 JHAFRO CC[C@@H](C)[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCCC[NH3+])N(Cc2ccccc2)C1=O ZINC000026377528 563026408 /nfs/dbraw/zinc/02/64/08/563026408.db2.gz SAVHGCYQWSETAM-AGILITTLSA-N 1 0 464.610 3.680 1 0 JHAFRO CCOc1ccccc1[C@H](NC(=O)c1ccc(OC)cc1)C(=O)NCC1CC[NH+](C(C)C)CC1 ZINC000026379208 563026497 /nfs/dbraw/zinc/02/64/97/563026497.db2.gz MXJFDILILGAHTH-VWLOTQADSA-N 1 0 467.610 3.802 1 0 JHAFRO CCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H]([NH3+])CCc3ccccc3)cc2)cc1 ZINC000026938588 563037653 /nfs/dbraw/zinc/03/76/53/563037653.db2.gz OVCNOIHPNADPMG-AQOFXNMISA-N 1 0 473.573 3.997 1 0 JHAFRO CNC(=[NH2+])c1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCC2)cc1 ZINC000027862723 563052191 /nfs/dbraw/zinc/05/21/91/563052191.db2.gz AUHFJIQKRJVGEH-VWLOTQADSA-N 1 0 492.645 3.677 1 0 JHAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCn2c3ccccc3n(CC)c2=O)CC1 ZINC000027901025 563053346 /nfs/dbraw/zinc/05/33/46/563053346.db2.gz RQWQCGOPJISAFT-UHFFFAOYSA-N 1 0 464.610 3.747 1 0 JHAFRO COc1cc(Cl)c(CC[N@H+](C)CCOc2ccc(NS(C)(=O)=O)cc2Cl)cc1OC ZINC000027991486 563053983 /nfs/dbraw/zinc/05/39/83/563053983.db2.gz MZZBSTGGDUQDAN-UHFFFAOYSA-N 1 0 477.410 3.935 1 0 JHAFRO CO[C@H](C)C(=O)OCC1(N(C(=O)[C@H](C)OC)c2ccccc2)CC[NH+](CCc2ccccc2)CC1 ZINC000028103156 563056166 /nfs/dbraw/zinc/05/61/66/563056166.db2.gz KOOSDBJQDYAFAS-XZOQPEGZSA-N 1 0 482.621 3.710 1 0 JHAFRO CC(=O)N1CCc2ccc(N(C(=O)/C=C/C3N=CC=N3)C3CC[NH+](Cc4ccccc4)CC3)cc21 ZINC000028245652 563058907 /nfs/dbraw/zinc/05/89/07/563058907.db2.gz PZPRARUTCOBCOY-MDZDMXLPSA-N 1 0 469.589 3.631 1 0 JHAFRO C/C=C/CNc1cccc([C@@H](O)C[NH2+][C@H](C)Cc2c[nH]c3c2cccc3OS(C)(=O)=O)c1 ZINC000028335090 563059852 /nfs/dbraw/zinc/05/98/52/563059852.db2.gz MAHXPPTYZZUPIK-SALYICCVSA-N 1 0 457.596 3.749 1 0 JHAFRO O=C(C[NH+]1CCCC1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(Cl)s1 ZINC000028348881 563060971 /nfs/dbraw/zinc/06/09/71/563060971.db2.gz JSKRBVNGOUHWRN-MFEFFIJZSA-N 1 0 494.082 3.908 1 0 JHAFRO COc1cc2c(cc1OC)C1=[NH+]O[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@H]1CN2 ZINC000028654956 563074315 /nfs/dbraw/zinc/07/43/15/563074315.db2.gz JODRRUQCPGURFJ-JYLBGEBTSA-N 1 0 462.594 3.570 1 0 JHAFRO COc1cnc(-c2cc(Cl)ccc2F)nc1Nc1ccncc1C(=O)NCCC[NH+](C)C ZINC000028822223 563081002 /nfs/dbraw/zinc/08/10/02/563081002.db2.gz AUXRKQGJBCSZEG-UHFFFAOYSA-N 1 0 458.925 3.765 1 0 JHAFRO CC(C)c1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000028895340 563085597 /nfs/dbraw/zinc/08/55/97/563085597.db2.gz WMTXYZYNWQVETD-VWLOTQADSA-N 1 0 469.651 3.744 1 0 JHAFRO Cn1c2c(nc1C(F)(F)F)[C@@H](C1CC1)N(C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F)CC2 ZINC000028956780 563088354 /nfs/dbraw/zinc/08/83/54/563088354.db2.gz PAHQIDQIWNHKDU-CWTRNNRKSA-N 1 0 460.422 3.652 1 0 JHAFRO COc1ccc(CC[N@H+](C)CCCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029319469 563100165 /nfs/dbraw/zinc/10/01/65/563100165.db2.gz JZMDVYDXXKFKSO-UHFFFAOYSA-N 1 0 470.610 3.603 1 0 JHAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](c1ccccc1)c1ccc(Cl)cc1)C(=O)NCc1ccccc1 ZINC000029341361 563101036 /nfs/dbraw/zinc/10/10/36/563101036.db2.gz YXEWOFIFVMEZPI-ZEQRLZLVSA-N 1 0 492.023 3.536 1 0 JHAFRO NC(=[NH2+])NCCC[C@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCCc2ccccc2C1 ZINC000029391117 563101702 /nfs/dbraw/zinc/10/17/02/563101702.db2.gz OIGFCGJPRIEMEC-MHZLTWQESA-N 1 0 497.643 3.619 1 0 JHAFRO Cc1noc2c1c(=O)n(CCC[NH+]1CCN(c3cccc(Cl)c3)CC1)nc2-c1ccccc1N ZINC000035080172 563119041 /nfs/dbraw/zinc/11/90/41/563119041.db2.gz QAEWDZPFGWXERV-UHFFFAOYSA-N 1 0 478.984 3.808 1 0 JHAFRO Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CCC[N@H+](C)CC4)cc3)ncc2F)n1C(C)C ZINC000035261947 563119602 /nfs/dbraw/zinc/11/96/02/563119602.db2.gz ZJJZCHNTRMUXMT-UHFFFAOYSA-N 1 0 451.550 3.890 1 0 JHAFRO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@]1(C(=O)OC)CCCC[N@H+]1[C@@H]2c1ccc(-c2ccc(C(C)=O)cc2)cc1 ZINC000036386475 563128745 /nfs/dbraw/zinc/12/87/45/563128745.db2.gz LYDAVVHINZSXHK-MUCKBHKGSA-N 1 0 474.557 3.630 3 0 JHAFRO O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)cc2ncn(CCCC[NH+]3CCOCC3)c21 ZINC000038389737 563134161 /nfs/dbraw/zinc/13/41/61/563134161.db2.gz XUPRTACGNDLHQD-UHFFFAOYSA-N 1 0 450.370 3.756 1 0 JHAFRO CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCCC[NH3+])C(=O)c1nc2ccccc2o1 ZINC000040380790 563137745 /nfs/dbraw/zinc/13/77/45/563137745.db2.gz DDNZWQHJGNKVPL-VXKWHMMOSA-N 1 0 494.592 3.965 1 0 JHAFRO COCCN(C(=O)Cc1ccc(Cl)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[C@@H]1[NH+](C)C ZINC000040393402 563138469 /nfs/dbraw/zinc/13/84/69/563138469.db2.gz RMMUDGAIHYRSFJ-OFVILXPXSA-N 1 0 461.002 3.992 1 0 JHAFRO C[C@H]([NH3+])C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1 ZINC000040395132 563139016 /nfs/dbraw/zinc/13/90/16/563139016.db2.gz KRZYPYCEMGWWDP-ZDUSSCGKSA-N 1 0 456.428 3.572 1 0 JHAFRO CC(=O)OCC(=O)NC1CC[NH+](CCc2ccc(Oc3nc4ccccc4s3)cc2)CC1 ZINC000040412450 563140966 /nfs/dbraw/zinc/14/09/66/563140966.db2.gz UNNDDWDUVLBXRL-UHFFFAOYSA-N 1 0 453.564 3.775 1 0 JHAFRO COCCN(C(=O)COc1ccc(Cl)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[C@@H]1[NH+](C)C ZINC000040865730 563151006 /nfs/dbraw/zinc/15/10/06/563151006.db2.gz URNXZPMTXANSSI-SQJMNOBHSA-N 1 0 477.001 3.829 1 0 JHAFRO Cc1ccc2c(cccc2N2CC[NH+](CCc3cccc4c3OCC(=O)N4CC(F)F)CC2)n1 ZINC000040891807 563153168 /nfs/dbraw/zinc/15/31/68/563153168.db2.gz BILQJDKHRSUCQZ-UHFFFAOYSA-N 1 0 466.532 3.898 1 0 JHAFRO COc1ccccc1N1CC[NH+]([C@H](C)CCN2C(=O)[C@H]3Sc4ccccc4[C@H]3N(C)C2=O)CC1 ZINC000040940625 563158944 /nfs/dbraw/zinc/15/89/44/563158944.db2.gz TVEHCRLWSLJRHO-QFWMQHCXSA-N 1 0 480.634 3.705 1 0 JHAFRO CCCN(CC(=O)N1CCN(c2cc[nH+]cc2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1 ZINC000040949301 563159121 /nfs/dbraw/zinc/15/91/21/563159121.db2.gz ILAQQJWJVACKMN-UHFFFAOYSA-N 1 0 496.615 3.681 1 0 JHAFRO O=C(Cn1c2ccccc2nc1C(F)(F)F)N1CCN(c2ccccc2)C[C@H]1C[NH+]1CCCC1 ZINC000040980342 563162403 /nfs/dbraw/zinc/16/24/03/563162403.db2.gz MWNBQEPXIHQATN-HXUWFJFHSA-N 1 0 471.527 3.868 1 0 JHAFRO [NH3+][C@@H](CC(=O)N1CCC[C@H]1CNc1ccc(C(F)(F)F)nc1)Cc1cc(F)c(F)cc1F ZINC000043123536 563167838 /nfs/dbraw/zinc/16/78/38/563167838.db2.gz JUMMJPACZXTMNS-HIFRSBDPSA-N 1 0 460.422 3.881 1 0 JHAFRO CCC[N@H+](CCN1CCN(c2cccc3ncccc32)CC1)[C@H]1CCc2nc(N)sc2C1 ZINC000045260843 563183269 /nfs/dbraw/zinc/18/32/69/563183269.db2.gz JULCETCXZSSJNN-IBGZPJMESA-N 1 0 450.656 3.665 1 0 JHAFRO C[NH2+][C@H](C)c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 ZINC000045352214 563191948 /nfs/dbraw/zinc/19/19/48/563191948.db2.gz VKEZOKHYPKKLIV-SZNDQCEHSA-N 1 0 475.973 3.997 1 0 JHAFRO O=C(NCc1ccccc1)c1cnc(NCCC[NH+]2CCCC2)nc1NCCc1ccccc1 ZINC000045365181 563192909 /nfs/dbraw/zinc/19/29/09/563192909.db2.gz XRKJPLHJXITHMR-UHFFFAOYSA-N 1 0 458.610 3.959 1 0 JHAFRO Cn1c2ccc(Oc3ccnc(C(=O)NCCO)c3)cc2[nH+]c1Nc1ccc(Br)cc1 ZINC000045484949 563195435 /nfs/dbraw/zinc/19/54/35/563195435.db2.gz DMCSEJJVWUBBBX-UHFFFAOYSA-N 1 0 482.338 3.989 1 0 JHAFRO c1c2ccccn2c2c1c(NCCC[NH+]1CCN(c3ncccn3)CC1)nnc2-c1ccccc1 ZINC000049073008 563201510 /nfs/dbraw/zinc/20/15/10/563201510.db2.gz FGKURLWZQBUPOB-UHFFFAOYSA-N 1 0 464.577 3.964 1 0 JHAFRO O=C1N[C@]2(CCCc3ccccc32)C(=O)N1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000049114249 563202777 /nfs/dbraw/zinc/20/27/77/563202777.db2.gz NKVHCNUWDQBXDY-VWLOTQADSA-N 1 0 452.986 3.636 1 0 JHAFRO NC(=[NH2+])NCCC[C@H](NC(=O)[C@H](c1ccccc1)c1ccc(Cl)cc1)C(=O)NCc1ccccc1 ZINC000058533017 563206900 /nfs/dbraw/zinc/20/69/00/563206900.db2.gz YXEWOFIFVMEZPI-BJKOFHAPSA-N 1 0 492.023 3.536 1 0 JHAFRO COc1ccccc1N1CC[NH+](CCCCNS(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000058590751 563208091 /nfs/dbraw/zinc/20/80/91/563208091.db2.gz AUMIZIKCBYPWJM-UHFFFAOYSA-N 1 0 453.608 3.729 1 0 JHAFRO COc1nc2ccccc2cc1-c1c[nH]c([C@H](CCCCCC(C)=O)NC(=O)C2C[NH+](C)C2)n1 ZINC000040876154 581100759 /nfs/dbraw/zinc/10/07/59/581100759.db2.gz TZDWXEFTYSLGGT-QFIPXVFZSA-N 1 0 463.582 3.892 1 0 JHAFRO Cc1c(C(=O)N2CCc3cc4ccnc(N5CC[NH+](C)CC5)c4cc32)cnn1-c1ccccc1 ZINC000001494085 562920444 /nfs/dbraw/zinc/92/04/44/562920444.db2.gz TXRGJNXLUOJBIV-UHFFFAOYSA-N 1 0 452.562 3.684 1 0 JHAFRO COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)N(C)C3CC[NH+](C)CC3)c3ccccc32)c2ccccc12 ZINC000003816875 562929008 /nfs/dbraw/zinc/92/90/08/562929008.db2.gz WCMJQWVGKBVEQR-HSZRJFAPSA-N 1 0 493.629 3.694 1 0 JHAFRO C[N@@H+]1CC[C@H](c2cn(S(=O)(=O)c3ccc(I)cc3)c3ccccc23)C1 ZINC000006013361 562936399 /nfs/dbraw/zinc/93/63/99/562936399.db2.gz DAUBLWHUGYHXTF-AWEZNQCLSA-N 1 0 466.344 3.902 1 0 JHAFRO CN(C(=O)[C@H](Cc1ccc(C[NH3+])cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1 ZINC000013440095 562962861 /nfs/dbraw/zinc/96/28/61/562962861.db2.gz IECQKBVHIONTKP-VWLOTQADSA-N 1 0 465.619 3.589 1 0 JHAFRO C[NH2+]CCN1c2ccc(C(F)(F)F)cc2C[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000013450596 562964636 /nfs/dbraw/zinc/96/46/36/562964636.db2.gz MFPBOAKXFBKYLA-PZJWPPBQSA-N 1 0 450.457 3.538 1 0 JHAFRO CC[C@@H](C)[NH2+][C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000013473818 562966467 /nfs/dbraw/zinc/96/64/67/562966467.db2.gz PDUNJMPPBZALJV-IYHSWLRQSA-N 1 0 455.507 3.502 1 0 JHAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2cccc(I)c2)CC1 ZINC000013526191 562971492 /nfs/dbraw/zinc/97/14/92/562971492.db2.gz ZTGGPHRIDWWDQW-UHFFFAOYSA-N 1 0 493.389 3.632 1 0 JHAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccccc2I)CC1 ZINC000013526198 562971572 /nfs/dbraw/zinc/97/15/72/562971572.db2.gz BRNFEWAEDMSDHL-UHFFFAOYSA-N 1 0 493.389 3.632 1 0 JHAFRO O=C(N[C@H]1C[NH+]2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc5ccccc54)CC3)nc21 ZINC000013539247 562973014 /nfs/dbraw/zinc/97/30/14/562973014.db2.gz JWBXTIIPMUTQEG-SANMLTNESA-N 1 0 494.643 3.862 1 0 JHAFRO Cc1ccc(C(=O)NCCN2C3=[NH+]C[C@H](C(C)C)N3C[C@H]2Cc2ccc(O)cc2)cc1Br ZINC000013545629 562973199 /nfs/dbraw/zinc/97/31/99/562973199.db2.gz DYLZQNQRNPSTPO-NFBKMPQASA-N 1 0 499.453 3.816 3 0 JHAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CSc3ccccc32)CC1 ZINC000013687577 562984606 /nfs/dbraw/zinc/98/46/06/562984606.db2.gz PGRDLOCHNYIVFO-JOCHJYFZSA-N 1 0 476.646 3.599 1 0 JHAFRO C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)CC[NH2+]1 ZINC000013796255 562993103 /nfs/dbraw/zinc/99/31/03/562993103.db2.gz QYPFPYWPJZLAOL-CYBMUJFWSA-N 1 0 465.476 3.580 1 0 JHAFRO CN(C)S(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(N)=[NH2+])cc23)cc1 ZINC000013835127 563001254 /nfs/dbraw/zinc/00/12/54/563001254.db2.gz OODKCJDFANDMGY-UHFFFAOYSA-N 1 0 475.574 3.550 1 0 JHAFRO Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2cccc(C(N)=[NH2+])c2)n1 ZINC000013861913 563002682 /nfs/dbraw/zinc/00/26/82/563002682.db2.gz WQBWJCOPHBBJEE-UHFFFAOYSA-N 1 0 473.558 3.788 1 0 JHAFRO CC(C)[N@@H+]1C[C@H](C(=O)Nc2ccc(Cl)cn2)[C@@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1 ZINC000013983947 563005368 /nfs/dbraw/zinc/00/53/68/563005368.db2.gz IIBIFVJQAPYTPR-OALUTQOASA-N 1 0 497.958 3.559 1 0 JHAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCCO)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966434 563009311 /nfs/dbraw/zinc/00/93/11/563009311.db2.gz NAJFOBIBNBUZAN-VWLOTQADSA-N 1 0 483.519 3.562 1 0 JHAFRO C[NH+]1CCN(CCCNc2cc3ncnc(Nc4cccc(Br)c4)c3cn2)CC1 ZINC000021289276 563016672 /nfs/dbraw/zinc/01/66/72/563016672.db2.gz AEPFNBDPODWKEH-UHFFFAOYSA-N 1 0 456.392 3.580 1 0 JHAFRO Fc1ccc(CCN2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1F ZINC000022446259 563017067 /nfs/dbraw/zinc/01/70/67/563017067.db2.gz SGMZXGQIMCPURW-UHFFFAOYSA-N 1 0 450.537 3.820 1 0 JHAFRO C[C@@H](CN1CCN(C[C@@H](c2cccc(Cl)c2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927938 563018015 /nfs/dbraw/zinc/01/80/15/563018015.db2.gz YHDSDSYGZUMRGB-NVQXNPDNSA-N 1 0 469.073 3.765 1 0 JHAFRO C[C@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccc(Cl)cc1 ZINC000022928040 563018183 /nfs/dbraw/zinc/01/81/83/563018183.db2.gz ZRDZWAODNISQMA-RLWLMLJZSA-N 1 0 487.063 3.904 1 0 JHAFRO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](Cc4cc5ccccc5s4)CC3)[C@@H]1CO2 ZINC000022930628 563018300 /nfs/dbraw/zinc/01/83/00/563018300.db2.gz IHCKEJIXIYLTFT-RDPSFJRHSA-N 1 0 479.602 3.848 1 0 JHAFRO COc1cc(Nc2nccc(-c3ccc(N4CC[NH2+][C@@H](C(C)C)C4)nc3)n2)cc(OC)c1OC ZINC000026993373 563038832 /nfs/dbraw/zinc/03/88/32/563038832.db2.gz CJLJEGRZOFWVRO-HXUWFJFHSA-N 1 0 464.570 3.742 1 0 JHAFRO CC(C)C[C@H](NC(=O)[C@H](CCCCCCCCC[NH3+])[NH2+][C@H](C)C(=O)[O-])C(=O)Nc1ccccc1 ZINC000027625782 563047413 /nfs/dbraw/zinc/04/74/13/563047413.db2.gz BJHMYZYTJBIHAQ-PUHATCMVSA-N 1 0 476.662 3.667 1 0 JHAFRO [NH3+][C@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@@H](c1ccccc1F)CO2)c1ccccc1 ZINC000028128440 563057120 /nfs/dbraw/zinc/05/71/20/563057120.db2.gz SZPPHNMVCBJCRW-FGZHOGPDSA-N 1 0 461.468 3.637 1 0 JHAFRO CC(=O)N1CCc2cc(OCc3ccccc3)ccc2[C@@H]1C(=O)NCC[NH+](C(C)C)C(C)C ZINC000028341805 563060427 /nfs/dbraw/zinc/06/04/27/563060427.db2.gz PQLFOYJTEWVCHN-AREMUKBSSA-N 1 0 451.611 3.946 1 0 JHAFRO O=CNc1cc([C@@H](O)C[NH2+]CCc2cccc(OCCCOc3ccccc3)c2)ccc1O ZINC000028382854 563063028 /nfs/dbraw/zinc/06/30/28/563063028.db2.gz BBSLSOKVEMCSEB-SANMLTNESA-N 1 0 450.535 3.674 1 0 JHAFRO CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3ccccc3Cl)s2)C1)[C@@H]1CC[N@H+](C)C1 ZINC000028461274 563064667 /nfs/dbraw/zinc/06/46/67/563064667.db2.gz MHTQBXQOUGXETQ-SJORKVTESA-N 1 0 461.031 3.971 1 0 JHAFRO COc1ccc(C(=O)N2CC[NH2+]CC2)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ccc21 ZINC000028565357 563069368 /nfs/dbraw/zinc/06/93/68/563069368.db2.gz MMPZXHFLUCMNOG-UHFFFAOYSA-N 1 0 464.476 3.701 1 0 JHAFRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1Cl)c2=O ZINC000028641328 563072572 /nfs/dbraw/zinc/07/25/72/563072572.db2.gz LAMNZJRTWLWIOA-FQEVSTJZSA-N 1 0 483.012 3.776 1 0 JHAFRO CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CC[NH+](Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000028817814 563079930 /nfs/dbraw/zinc/07/99/30/563079930.db2.gz WUTCDIFLPLKLBC-CLJLJLNGSA-N 1 0 493.648 3.958 1 0 JHAFRO O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OC3CC[NH+](C4CCC4)CC3)cc2)C(=O)C1 ZINC000028870373 563084115 /nfs/dbraw/zinc/08/41/15/563084115.db2.gz UTCMKQSVFASCHU-UHFFFAOYSA-N 1 0 469.532 3.850 1 0 JHAFRO O=S(=O)(NCCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(OC(F)(F)F)cc1 ZINC000029125373 563094701 /nfs/dbraw/zinc/09/47/01/563094701.db2.gz YKCNWJADCVOOPO-UHFFFAOYSA-N 1 0 492.947 3.891 1 0 JHAFRO O=S(=O)(c1ccccc1Cl)N1CCC([N@@H+]2CC[C@@](O)(c3ccc(Cl)cc3)C2)CC1 ZINC000029126025 563095032 /nfs/dbraw/zinc/09/50/32/563095032.db2.gz UKBMMFIGTSZCLE-NRFANRHFSA-N 1 0 455.407 3.740 1 0 JHAFRO CC(C)[NH+]1CCC(Oc2ccc3c(cc(C(=O)N4CCOCC4)n3CC(F)(F)F)c2)CC1 ZINC000034597984 563113955 /nfs/dbraw/zinc/11/39/55/563113955.db2.gz JMMPWIMTSLNDKB-UHFFFAOYSA-N 1 0 453.505 3.928 1 0 JHAFRO C[NH+]1CCN(c2cccc3nc(CN(CC(F)(F)F)[C@H]4CCCc5cccnc54)cn32)CC1 ZINC000035801799 563120350 /nfs/dbraw/zinc/12/03/50/563120350.db2.gz YFHHDEUDFFNCEW-FQEVSTJZSA-N 1 0 458.532 3.923 1 0 JHAFRO C[NH+]1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(C(=O)NCc5ccccc5)sc43)cc2)CC1 ZINC000036473580 563130329 /nfs/dbraw/zinc/13/03/29/563130329.db2.gz PNCYEXRWXPIGPC-UHFFFAOYSA-N 1 0 474.590 3.559 1 0 JHAFRO O=C1/C(=C/N2CC[NH+](CC3CC3)CC2)N=C2CN=C(c3ccccc3)c3cc(Cl)ccc3N12 ZINC000039215747 563136501 /nfs/dbraw/zinc/13/65/01/563136501.db2.gz JTQHLLFLHQKKJN-XLNRJJMWSA-N 1 0 459.981 3.805 1 0 JHAFRO CC(C)(C)OC(=O)N1CCC(C[NH2+]C[C@](O)(Cn2cncn2)c2ccc(Cl)cc2Cl)CC1 ZINC000040392626 563138009 /nfs/dbraw/zinc/13/80/09/563138009.db2.gz FXTVTBCEETWCEK-QFIPXVFZSA-N 1 0 484.428 3.709 1 0 JHAFRO Nc1[nH]c(CCCNC(=O)c2cc(Br)c(Br)n2-c2ccccc2)c[nH+]1 ZINC000040395803 563139368 /nfs/dbraw/zinc/13/93/68/563139368.db2.gz ATVBUAYDHJLEHV-UHFFFAOYSA-N 1 0 467.165 3.670 1 0 JHAFRO COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)[C@@H]1CCC[NH2+]1 ZINC000040413543 563141173 /nfs/dbraw/zinc/14/11/73/563141173.db2.gz MKIWPZCSVGPVQY-KRWDZBQOSA-N 1 0 459.909 3.882 1 0 JHAFRO COc1cc2cccnc2c(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@@H]([NH3+])CC(C)C)C2(C)C)c1 ZINC000040422073 563141798 /nfs/dbraw/zinc/14/17/98/563141798.db2.gz HBFCERFDHZLEFB-NQIIRXRSSA-N 1 0 469.630 3.604 1 0 JHAFRO CC(C)OC(=O)c1c(=O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1NCC[NH+](C)C ZINC000040875025 563152096 /nfs/dbraw/zinc/15/20/96/563152096.db2.gz JJYWKYDFAWBSCJ-UHFFFAOYSA-N 1 0 452.580 3.896 1 0 JHAFRO Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2cccc(Cl)c2)c(C)c1 ZINC000040875463 563152228 /nfs/dbraw/zinc/15/22/28/563152228.db2.gz UVMOSTGNAOREDN-UHFFFAOYSA-O 1 0 469.974 3.732 1 0 JHAFRO CN(C(=O)Cc1nccn1Cc1ccccc1)c1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1 ZINC000040879262 563152761 /nfs/dbraw/zinc/15/27/61/563152761.db2.gz FLMNFZLPIOZTQJ-MHZLTWQESA-N 1 0 498.627 3.709 1 0 JHAFRO O=C(/C=C/c1ccccc1)O[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@@H+](CC1CC1)CC[C@]532 ZINC000040913485 563154933 /nfs/dbraw/zinc/15/49/33/563154933.db2.gz JGNAFYMWPWRALJ-QGCOSWPOSA-N 1 0 471.553 3.790 1 0 JHAFRO CN(C(=O)/C=C/c1cccs1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000040943064 563158946 /nfs/dbraw/zinc/15/89/46/563158946.db2.gz CREYUPGJHVPMCU-NUINQRJCSA-N 1 0 492.641 3.558 1 0 JHAFRO C[NH+](C)CCNC(=O)c1cnn2c1nccc2-c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000043059782 563165613 /nfs/dbraw/zinc/16/56/13/563165613.db2.gz LBMOATDHLVFWMQ-UHFFFAOYSA-N 1 0 496.493 3.959 1 0 JHAFRO C[C@H](C[NH+](C)C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 ZINC000043075140 563166596 /nfs/dbraw/zinc/16/65/96/563166596.db2.gz ZKNHNSUTNUCHID-OAHLLOKOSA-N 1 0 475.592 3.920 1 0 JHAFRO COc1cc2nc(-c3cccnc3N3CCN(C4CC[NH+](C)CC4)CC3)oc(=O)c2c(C2CCC2)c1 ZINC000043077262 563166782 /nfs/dbraw/zinc/16/67/82/563166782.db2.gz CFOAWNKMMBOXJJ-UHFFFAOYSA-N 1 0 489.620 3.742 1 0 JHAFRO O=C(NC1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCC[C@H](CO)C1 ZINC000043119465 563167276 /nfs/dbraw/zinc/16/72/76/563167276.db2.gz HOTDCTULQONLKR-IBGZPJMESA-N 1 0 464.532 3.874 1 0 JHAFRO CCC[N@H+](CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000043120183 563167355 /nfs/dbraw/zinc/16/73/55/563167355.db2.gz KPYXPLTZRLPUAS-RUZDIDTESA-N 1 0 460.622 3.901 1 0 JHAFRO C[C@@H]1CN(Cc2ccn(-c3cccnc3N3CCC(Oc4ccccc4F)CC3)n2)C[C@H](C)[NH2+]1 ZINC000043153736 563168047 /nfs/dbraw/zinc/16/80/47/563168047.db2.gz UTYHBMHIEFMPCP-BGYRXZFFSA-N 1 0 464.589 3.636 1 0 JHAFRO O=S(=O)(Nc1cccc(CCN2CCC([NH+]3CCCCC3)CC2)c1)c1ccc2c(c1)OCCO2 ZINC000045194806 563177267 /nfs/dbraw/zinc/17/72/67/563177267.db2.gz WXIJVZTUCZFTAB-UHFFFAOYSA-N 1 0 485.650 3.751 1 0 JHAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4nc5cc(F)c(F)cc5[nH]4)CC3)c2c1 ZINC000045202708 563178940 /nfs/dbraw/zinc/17/89/40/563178940.db2.gz UZCBCCDRSMJUOD-DEOSSOPVSA-N 1 0 467.520 3.686 1 0 JHAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4nc5cc(F)ccc5o4)CC3)c2c1 ZINC000045210115 563179266 /nfs/dbraw/zinc/17/92/66/563179266.db2.gz QKBDCYVUOYNBLR-QHCPKHFHSA-N 1 0 450.514 3.811 1 0 JHAFRO O=C(N[C@@H](C[NH+]1CCCC1)c1ccccc1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000045300728 563185656 /nfs/dbraw/zinc/18/56/56/563185656.db2.gz DCWFFAOCHUXWAD-XZOQPEGZSA-N 1 0 476.042 3.837 1 0 JHAFRO C[C@H]1CCCC[N@@H+]1CCCNc1ncc(C(=O)NC[C@@H]2CCCO2)c(NCCc2ccccc2)n1 ZINC000045317327 563187632 /nfs/dbraw/zinc/18/76/32/563187632.db2.gz OBFLKUHVJKMSEP-GMAHTHKFSA-N 1 0 480.657 3.716 1 0 JHAFRO COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)C[N@@H+](C)CC4)c2)cc1OC ZINC000045374674 563194084 /nfs/dbraw/zinc/19/40/84/563194084.db2.gz RUVNTEGYLMYXCF-UHFFFAOYSA-N 1 0 459.546 3.874 1 0 JHAFRO C[N@H+](CCCCOc1ccc(Cl)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000048998899 563196804 /nfs/dbraw/zinc/19/68/04/563196804.db2.gz FVAQEQAOWYTQQW-QFIPXVFZSA-N 1 0 450.917 3.889 1 0 JHAFRO C[N@H+](CCCCOc1cccc(Br)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049013666 563197097 /nfs/dbraw/zinc/19/70/97/563197097.db2.gz DYBGUUNVWVQPKR-JOCHJYFZSA-N 1 0 495.368 3.998 1 0 JHAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc([C@]3(C)CCCO3)c2)CC1 ZINC000058512257 563206823 /nfs/dbraw/zinc/20/68/23/563206823.db2.gz MPYBDRDFSBFESO-GVAUOCQISA-N 1 0 458.549 3.677 1 0 JHAFRO c1cnn(Cc2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)cc2)c1 ZINC000058583941 563207966 /nfs/dbraw/zinc/20/79/66/563207966.db2.gz XZALYZZHWXOXQO-HHHXNRCGSA-N 1 0 482.636 3.616 1 0 JHAFRO CN(C(=O)Cc1ccc(C(F)(F)F)cc1)[C@H](C[NH+]1CCCC1)c1cccc(NS(C)(=O)=O)c1 ZINC000006718448 562938164 /nfs/dbraw/zinc/93/81/64/562938164.db2.gz RAWMDYPMBWXMLV-OAQYLSRUSA-N 1 0 483.556 3.915 1 0 JHAFRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)Cn1cc2c(n1)-c1c(C)c(C(=O)N3CCCC3)oc1CC2 ZINC000009441731 562956195 /nfs/dbraw/zinc/95/61/95/562956195.db2.gz GEVXYWRDDOGZJE-NRFANRHFSA-N 1 0 481.641 3.557 3 0 JHAFRO COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3ccc4c(c3)OCO4)CC2)[C@H]1O ZINC000011972356 562958035 /nfs/dbraw/zinc/95/80/35/562958035.db2.gz DAOJXIKYZBBTFG-SXOMAYOGSA-N 1 0 486.568 3.803 1 0 JHAFRO CSc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)N5CCOCC5)cc4)c31)NC2=[NH2+] ZINC000013450152 562964517 /nfs/dbraw/zinc/96/45/17/562964517.db2.gz FDVVNKILNKIAOR-UHFFFAOYSA-N 1 0 482.631 3.569 1 0 JHAFRO COc1cccc(OC)c1OCC[NH2+]C[C@H]1CCc2c(N)c3cc(OC)c(OC)cc3nc2C1 ZINC000013528649 562971913 /nfs/dbraw/zinc/97/19/13/562971913.db2.gz VVVAWPJJUKGKGT-INIZCTEOSA-N 1 0 467.566 3.625 1 0 JHAFRO C[NH+](C)CCc1c2cc(CCN3C(=O)NC(C)(C)C3=O)ccc2[nH]c1C(=O)OC1CCCCC1 ZINC000013605897 562978737 /nfs/dbraw/zinc/97/87/37/562978737.db2.gz OJKJEDWPFGUDMJ-UHFFFAOYSA-N 1 0 468.598 3.634 1 0 JHAFRO CC(=O)c1c(C)c2cnc(Nc3ccc(N4C[C@H](C)[NH2+][C@@H](C)C4)cn3)nc2n(C2CCCC2)c1=O ZINC000013641690 562980305 /nfs/dbraw/zinc/98/03/05/562980305.db2.gz PIIDNGITKPNUBR-HOTGVXAUSA-N 1 0 475.597 3.743 1 0 JHAFRO CCCC(CCC)C[NH+]1CCN(C(=O)CCCOc2ccc3[nH]c4nc(=O)[nH]c-4cc3c2)CC1 ZINC000013725837 562984749 /nfs/dbraw/zinc/98/47/49/562984749.db2.gz JJJXUOUQDVSTMK-UHFFFAOYSA-N 1 0 467.614 3.924 1 0 JHAFRO COc1ccccc1N1CC[NH+](CCCSc2nc3sc(C)c(C)c3c(=O)n2C)CC1 ZINC000013761032 562989775 /nfs/dbraw/zinc/98/97/75/562989775.db2.gz ILDZMVWPLWDXRZ-UHFFFAOYSA-N 1 0 458.653 3.925 1 0 JHAFRO Cc1nc(-c2ccccc2)c2c(n1)[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000013800217 562993878 /nfs/dbraw/zinc/99/38/78/562993878.db2.gz ZNRRBJWDMTUOSW-KZNIJNHCSA-N 1 0 467.569 3.857 1 0 JHAFRO C[N@@H+](C/C=C/C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)CCO ZINC000013863677 563003510 /nfs/dbraw/zinc/00/35/10/563003510.db2.gz UFLUWNRWPWDTEF-ZZXKWVIFSA-N 1 0 456.344 3.555 1 0 JHAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966349 563009208 /nfs/dbraw/zinc/00/92/08/563009208.db2.gz UAXNNGUDPWZOKX-VWLOTQADSA-N 1 0 483.519 3.826 1 0 in-vitro JHAFRO CCc1cc(Nc2cc(=O)n(CCCC[NH+]3CCN(Cc4ccccc4)CC3)c(=O)[nH]2)ccc1C ZINC000022930246 563018202 /nfs/dbraw/zinc/01/82/02/563018202.db2.gz APZSVJYVZHEMJV-UHFFFAOYSA-N 1 0 475.637 3.749 1 0 JHAFRO COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(C(C)(C)C)c[nH]3)cc2)cc1OC ZINC000026014711 563021792 /nfs/dbraw/zinc/02/17/92/563021792.db2.gz XOVWJSJPGSUEGT-FQEVSTJZSA-N 1 0 453.583 3.963 1 0 JHAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(C)c[nH]3)cc2Br)cc1OC ZINC000026015016 563021805 /nfs/dbraw/zinc/02/18/05/563021805.db2.gz ULEVZZLJFVSWGE-GOSISDBHSA-N 1 0 490.398 3.737 1 0 JHAFRO COc1ccc(OC[C@H](O)CN2CC[NH+](C3c4ccccc4CCc4ccccc43)CC2)cc1 ZINC000026143331 563022261 /nfs/dbraw/zinc/02/22/61/563022261.db2.gz WFTZGKHFAXEEJA-XMMPIXPASA-N 1 0 458.602 3.941 1 0 JHAFRO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](Cc4cccc5ccccc54)CC3)[C@H]1CO2 ZINC000026644039 563031668 /nfs/dbraw/zinc/03/16/68/563031668.db2.gz JNMSRIDVZNTYJE-KCWPFWIISA-N 1 0 473.573 3.786 1 0 JHAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(OC(F)F)cc2)ccc1O ZINC000026830561 563036223 /nfs/dbraw/zinc/03/62/23/563036223.db2.gz XWLVOJZVWRCRMD-OFNKIYASSA-N 1 0 492.544 3.972 1 0 JHAFRO COc1cc2c(cc1OC)CN(C(=O)CCC[N@@H+]1CCC[C@H](COc3ccc4c(c3)OCO4)C1)CC2 ZINC000026832634 563036340 /nfs/dbraw/zinc/03/63/40/563036340.db2.gz BUQBKNJDQDVQKU-FQEVSTJZSA-N 1 0 496.604 3.888 1 0 JHAFRO COC(=O)/C=C/c1cn(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(C(N)=[NH2+])cc12 ZINC000028013166 563054889 /nfs/dbraw/zinc/05/48/89/563054889.db2.gz GJAVWABPSVJBPB-CSKARUKUSA-N 1 0 458.562 3.593 1 0 JHAFRO CN(C[C@@](C)(CC[N@@H+]1CC[C@@H]2[C@@H](CCC(=O)N2C)C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000028129205 563057211 /nfs/dbraw/zinc/05/72/11/563057211.db2.gz QPHAZZUHBRVUDC-GEWUYGHSSA-N 1 0 483.678 3.598 1 0 JHAFRO CN(C#N)c1nc(Cl)c(-c2c(F)cc(OCC[NH+](C)C)cc2F)c(NCC(F)(F)F)n1 ZINC000028703525 563074954 /nfs/dbraw/zinc/07/49/54/563074954.db2.gz UGCOTKFGCFLGSC-UHFFFAOYSA-N 1 0 464.826 3.907 1 0 JHAFRO Cc1cccc(C)c1NC(=O)C[NH2+]CCCC(=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000028706798 563075694 /nfs/dbraw/zinc/07/56/94/563075694.db2.gz BLLHYECRSGPVDO-UHFFFAOYSA-N 1 0 476.543 3.979 1 0 JHAFRO C[NH+]1CCC(CCNC(=O)c2[nH]nc(NC(=O)c3ccccc3Cl)c2Br)CC1 ZINC000028711957 563076653 /nfs/dbraw/zinc/07/66/53/563076653.db2.gz PRHXIRZWLRLTQL-UHFFFAOYSA-N 1 0 468.783 3.540 1 0 JHAFRO O=C(NCCC1CCN(c2cc[nH+]cc2)CC1)c1cc(NC(=O)c2ccccc2Cl)n[nH]1 ZINC000028711967 563076672 /nfs/dbraw/zinc/07/66/72/563076672.db2.gz PVZCAMQXLYHGIF-UHFFFAOYSA-N 1 0 452.946 3.747 1 0 JHAFRO CC[N@H+](CCOCCOC(=O)c1ccc(OC)c(OC)c1)[C@@H]1CCc2cc(OC)ccc2C1 ZINC000028766571 563078798 /nfs/dbraw/zinc/07/87/98/563078798.db2.gz WXDWHNFXRKMQND-JOCHJYFZSA-N 1 0 457.567 3.765 1 0 JHAFRO CC(C)C[C@@H]1NC(=O)C2(CC[NH+](Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC[C@H](C)O)C1=O ZINC000028817807 563079897 /nfs/dbraw/zinc/07/98/97/563079897.db2.gz OJHDBBXDBNHARM-NVQXNPDNSA-N 1 0 493.648 3.958 1 0 JHAFRO O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OCCC[NH+]3CCCCC3)cc2)C(=O)C1 ZINC000028870226 563084154 /nfs/dbraw/zinc/08/41/54/563084154.db2.gz SJDGJJBCJRAOQW-UHFFFAOYSA-N 1 0 457.521 3.709 1 0 JHAFRO Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(C[NH+](C)C)c3)nc(-c3ccc(C)o3)n2)n1 ZINC000029041664 563091725 /nfs/dbraw/zinc/09/17/25/563091725.db2.gz IGEDPAQDLDJKOH-UHFFFAOYSA-N 1 0 460.538 3.927 1 0 JHAFRO Cc1cc2ncc(=O)n(CC(=O)N3CCC[C@H](c4ccccc4)[C@H]3C[NH+]3CCCC3)c2cc1C ZINC000029044986 563092283 /nfs/dbraw/zinc/09/22/83/563092283.db2.gz HRYXMTQIDOBCMH-ZEQKJWHPSA-N 1 0 458.606 3.884 1 0 JHAFRO C[C@H](CC[N@@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1 ZINC000029129262 563096734 /nfs/dbraw/zinc/09/67/34/563096734.db2.gz RRHZFCXDULLQHS-QUCCMNQESA-N 1 0 465.577 3.871 1 0 JHAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCc2ccccc2C1 ZINC000029392069 563101769 /nfs/dbraw/zinc/10/17/69/563101769.db2.gz XARICALEJWBUDM-AREMUKBSSA-N 1 0 497.643 3.542 1 0 JHAFRO O=C1O[C@@H](C[NH+]2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(OCC2CC2)cc1 ZINC000029417011 563103735 /nfs/dbraw/zinc/10/37/35/563103735.db2.gz CQXUMMHWSSOPOB-QFIPXVFZSA-N 1 0 466.534 3.513 1 0 JHAFRO C[NH2+][C@H](C)CCCC[C@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)N1CCCCC1 ZINC000029569026 563107672 /nfs/dbraw/zinc/10/76/72/563107672.db2.gz SOYZYYKXBLBUDR-OFNKIYASSA-N 1 0 488.698 3.734 1 0 JHAFRO Cc1ccc2ncc(Cl)c(CCN3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000036415461 563130148 /nfs/dbraw/zinc/13/01/48/563130148.db2.gz SZXYFQNESVFLEF-UHFFFAOYSA-N 1 0 483.041 3.828 1 0 JHAFRO O=C(Nc1cccc(F)c1)c1cc2n(n1)CCN(CCc1ccc(C[NH+]3CCCCC3)cc1)C2=O ZINC000038149867 563132304 /nfs/dbraw/zinc/13/23/04/563132304.db2.gz MXBZZAGUSBOBTP-UHFFFAOYSA-N 1 0 475.568 3.959 1 0 JHAFRO CC(C)CC[N@H+](C)CC(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C ZINC000038150647 563132305 /nfs/dbraw/zinc/13/23/05/563132305.db2.gz PLFVTFAUAOWBAE-DEOSSOPVSA-N 1 0 481.637 3.826 1 0 JHAFRO COc1ccc(NS(=O)(=O)c2ccc(Br)c(C)c2)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000038217356 563133317 /nfs/dbraw/zinc/13/33/17/563133317.db2.gz IAAHOBVHBHRXHC-GASCZTMLSA-N 1 0 468.417 3.754 1 0 JHAFRO O=C(Cc1cn(Cc2ccccc2)cn1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1 ZINC000040891515 563152990 /nfs/dbraw/zinc/15/29/90/563152990.db2.gz UEJDWANQDHVOHZ-MHZLTWQESA-N 1 0 484.600 3.685 1 0 JHAFRO C[C@H]([NH3+])C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2NC(=O)OCc2ccccc2)c1 ZINC000040918366 563156261 /nfs/dbraw/zinc/15/62/61/563156261.db2.gz IYQKIGHXOHWEHK-AWEZNQCLSA-N 1 0 461.444 3.603 1 0 JHAFRO CC[NH2+]C1(C(N)=O)CCN(c2cnc(-c3ccc(Cl)cc3)c(-c3ccnc(Cl)c3)n2)CC1 ZINC000040972954 563161405 /nfs/dbraw/zinc/16/14/05/563161405.db2.gz SQNFNQMIUOAVRI-UHFFFAOYSA-N 1 0 471.392 3.946 1 0 JHAFRO O=C(Cc1c[nH]c2ccccc12)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1 ZINC000043058880 563165446 /nfs/dbraw/zinc/16/54/46/563165446.db2.gz RAOYUDCALMAIKA-OFNKIYASSA-N 1 0 459.546 3.793 1 0 JHAFRO CCC[NH2+]CC1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3 ZINC000045283753 563183453 /nfs/dbraw/zinc/18/34/53/563183453.db2.gz YKTIJFIMVPEJID-DNQXCXABSA-N 1 0 469.534 3.759 1 0 JHAFRO c1nn(C2CC[NH+](Cc3ccccc3)CC2)c2nc(-c3ccncc3)nc(N3CCOCC3)c12 ZINC000045284514 563183697 /nfs/dbraw/zinc/18/36/97/563183697.db2.gz IDAUJEVADRLCHP-UHFFFAOYSA-N 1 0 455.566 3.562 1 0 JHAFRO C[N@H+](Cc1ccc2[nH]cc(C(=O)C(F)(F)F)c2c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000045314752 563187316 /nfs/dbraw/zinc/18/73/16/563187316.db2.gz IHDQEIVAVYPVRH-JOCHJYFZSA-N 1 0 493.436 3.802 1 0 JHAFRO OCc1cc([C@@H](O)C[NH2+]CCCCCCOCCOCc2ccc(Cl)cc2)ccc1O ZINC000049035938 563198858 /nfs/dbraw/zinc/19/88/58/563198858.db2.gz FHBTZIMKHULVJR-DEOSSOPVSA-N 1 0 451.991 3.955 1 0 JHAFRO C[NH+](C)CCn1ccc2c1nc(-c1ccc(NC(=O)Nc3cccnc3)cc1)nc2N1CCOCC1 ZINC000049087795 563201598 /nfs/dbraw/zinc/20/15/98/563201598.db2.gz WGUCCSGXIHCOJQ-UHFFFAOYSA-N 1 0 486.580 3.536 1 0 JHAFRO C=CN(C=C)C(=O)c1cc(OCC(=O)NCCCCC[NH3+])cc(C(=O)N[C@H](C)c2ccccc2)c1 ZINC000049772272 563203521 /nfs/dbraw/zinc/20/35/21/563203521.db2.gz RLNWQVWXGJPQAO-HXUWFJFHSA-N 1 0 478.593 3.531 1 0 JHAFRO COc1cc2c(cc1N1CC[NH2+]C(C)(C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2 ZINC000052637060 563204831 /nfs/dbraw/zinc/20/48/31/563204831.db2.gz MFAQXHQVWNJIMD-UHFFFAOYSA-N 1 0 484.647 3.758 1 0 JHAFRO COc1ccc(C[C@@H]([NH3+])c2csc(NC(=O)NCCc3ccc(OC)c(OC)c3)n2)cc1 ZINC000061907104 563210577 /nfs/dbraw/zinc/21/05/77/563210577.db2.gz CAPJNBWREHDGBW-GOSISDBHSA-N 1 0 456.568 3.776 3 0 JHAFRO CCc1nc2ccc(C(=O)NC3CC[NH+](Cc4ccccc4)CC3)cn2c1N(CC)CCOC ZINC000061907375 563210657 /nfs/dbraw/zinc/21/06/57/563210657.db2.gz IXRSBYXSCYJVBH-UHFFFAOYSA-N 1 0 463.626 3.764 3 0 JHAFRO CCN1C(=O)[C@H]2[C@@H](c3ccc(C(F)(F)F)cc3)[NH2+][C@]3(CCCN(CC4CCCCC4)C3=O)[C@H]2C1=O ZINC000061921187 563210892 /nfs/dbraw/zinc/21/08/92/563210892.db2.gz CEIAZAFITYLATJ-QTDDQOEGSA-N 1 0 491.554 3.912 3 0 JHAFRO CNC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)NS(=O)(=O)c1c(C(C)C)cc(C(C)C)cc1C(C)C ZINC000003834181 562929662 /nfs/dbraw/zinc/92/96/62/562929662.db2.gz HEMMOZDTACJPMR-QHCPKHFHSA-N 1 0 486.682 3.976 1 0 JHAFRO NC(=[NH2+])c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccccc3)CC2)c2ccccc2)c1 ZINC000003870904 562929715 /nfs/dbraw/zinc/92/97/15/562929715.db2.gz SEXVRUMCMJFNTJ-XMMPIXPASA-N 1 0 468.557 3.563 1 0 in-vitro JHAFRO COC(=O)[C@H](CCSC)NC(=O)c1ccc(C[NH2+]Cc2cnc[nH]2)cc1-c1ccccc1C ZINC000003933043 562930137 /nfs/dbraw/zinc/93/01/37/562930137.db2.gz KZCMMZOLCBZLNG-QHCPKHFHSA-N 1 0 466.607 3.699 1 0 JHAFRO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2CCCC2)[C@@H]1c1c[nH]c2ccccc21 ZINC000003957829 562930924 /nfs/dbraw/zinc/93/09/24/562930924.db2.gz XNKBTTRVIUAKCQ-UIOOFZCWSA-N 1 0 474.605 3.697 3 0 JHAFRO COC[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccccc4)n[nH]2)CCO3)C1 ZINC000011974830 562958029 /nfs/dbraw/zinc/95/80/29/562958029.db2.gz VAAQKTAWVWLRBZ-NRFANRHFSA-N 1 0 460.578 3.970 1 0 JHAFRO COc1c(Br)cc(Br)c(CC[N@H+](C)C[C@@H](C)O)c1Br ZINC000013407381 562962298 /nfs/dbraw/zinc/96/22/98/562962298.db2.gz FLXJEWXCEATYOS-MRVPVSSYSA-N 1 0 460.004 3.838 1 0 JHAFRO Cc1ccc(-c2ccc(C(=O)N[C@H]3CCCCN(CC(=O)Nc4cccc(C[NH3+])c4)C3=O)cc2)cc1 ZINC000013588672 562977782 /nfs/dbraw/zinc/97/77/82/562977782.db2.gz LAUMXWXWFPYGQQ-SANMLTNESA-N 1 0 484.600 3.870 1 0 JHAFRO COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1CCCCC1)C(C)=O ZINC000013746494 562988107 /nfs/dbraw/zinc/98/81/07/562988107.db2.gz IUIUBUZQXJCBDQ-XMMPIXPASA-N 1 0 476.621 3.738 1 0 JHAFRO C[C@H](O)[C@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013802551 562994532 /nfs/dbraw/zinc/99/45/32/562994532.db2.gz AMZZHMUOOCFWEG-DCFHFQCYSA-N 1 0 458.610 3.857 1 0 JHAFRO COc1cccc2c1ccc(=O)n2CCC[NH+]1CCN(c2cccc(Br)c2)CC1 ZINC000013803894 562994813 /nfs/dbraw/zinc/99/48/13/562994813.db2.gz KECHNCCVTCFJHA-UHFFFAOYSA-N 1 0 456.384 3.985 1 0 JHAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c(sc5cccc(C)c54)c3=O)C[C@@H]21 ZINC000013807887 562995444 /nfs/dbraw/zinc/99/54/44/562995444.db2.gz WILFKKPCOOPYST-QFBILLFUSA-N 1 0 461.587 3.883 1 0 JHAFRO O=c1oc2ccccc2n1C1CC[NH+](CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1 ZINC000013819796 562997217 /nfs/dbraw/zinc/99/72/17/562997217.db2.gz VRHQGOAVVGUACS-HXUWFJFHSA-N 1 0 494.617 3.956 1 0 JHAFRO COc1sc2c([nH]c(=O)n(CC[N@@H+]3C[C@@H]4CCc5c(OC)cccc5[C@@H]4C3)c2=O)c1C(C)C ZINC000013863020 563003275 /nfs/dbraw/zinc/00/32/75/563003275.db2.gz KHIULIFNYWCVQZ-MAUKXSAKSA-N 1 0 469.607 3.554 1 0 JHAFRO CC[C@H](c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCC[NH3+])C(=O)c1ccc(C)cc1 ZINC000013978340 563005152 /nfs/dbraw/zinc/00/51/52/563005152.db2.gz IAQKENGIPCFHRW-JOCHJYFZSA-N 1 0 473.577 3.992 1 0 JHAFRO COc1ccc2cnc(Nc3ccc(N4CCN(C(=O)C[NH3+])CC4)cc3)nc2c1C1CCCC1 ZINC000014945410 563006604 /nfs/dbraw/zinc/00/66/04/563006604.db2.gz OKBXSVAJDPTECF-UHFFFAOYSA-N 1 0 460.582 3.647 1 0 JHAFRO CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(OCc2cccc(C(=O)N3CCCCC3)c2)c(Cl)c1 ZINC000016955419 563013239 /nfs/dbraw/zinc/01/32/39/563013239.db2.gz UQCDVHTWFMVDTR-UHFFFAOYSA-N 1 0 468.989 3.731 1 0 JHAFRO O=C1CC[C@](CC[NH+]2CC(N3CCC(O)CC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 ZINC000022927874 563017939 /nfs/dbraw/zinc/01/79/39/563017939.db2.gz LMKMRFFYQLXLLE-RUZDIDTESA-N 1 0 480.480 3.795 1 0 JHAFRO O=C(CCc1ccccc1)c1cc(O)ccc1OC[C@H](O)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000022930349 563018074 /nfs/dbraw/zinc/01/80/74/563018074.db2.gz PSWWQPWWEQLNIU-AREMUKBSSA-N 1 0 474.601 3.765 1 0 JHAFRO COc1ccc(C(=O)N[C@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2ccnc3ccccc32)cc1 ZINC000026384506 563026894 /nfs/dbraw/zinc/02/68/94/563026894.db2.gz UMLJXOFHKMQVES-SANMLTNESA-N 1 0 474.605 3.951 1 0 JHAFRO Cc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1C ZINC000026825853 563035907 /nfs/dbraw/zinc/03/59/07/563035907.db2.gz CGQZKFYVAINFRN-RCZVLFRGSA-N 1 0 454.592 3.988 1 0 JHAFRO COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Br)c2Cl)cc1N1CC[NH2+]CC1 ZINC000027654564 563048920 /nfs/dbraw/zinc/04/89/20/563048920.db2.gz SWYUHORONVNNJC-UHFFFAOYSA-N 1 0 495.226 3.975 1 0 JHAFRO COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2Br)cc1N1CC[NH2+]CC1 ZINC000027654568 563048938 /nfs/dbraw/zinc/04/89/38/563048938.db2.gz RPKLCSFXSWUCLJ-UHFFFAOYSA-N 1 0 495.226 3.975 1 0 JHAFRO Cc1nc(-c2cccc(C(N)=[NH2+])c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)o1 ZINC000027719385 563050103 /nfs/dbraw/zinc/05/01/03/563050103.db2.gz SEYJVIVXNXMXPF-UHFFFAOYSA-N 1 0 475.530 3.501 1 0 JHAFRO CC(=O)Nc1cccc(N2CC[NH+](CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1C ZINC000027730018 563050652 /nfs/dbraw/zinc/05/06/52/563050652.db2.gz MBOXDQDWMNAVJD-UHFFFAOYSA-N 1 0 450.583 3.819 1 0 JHAFRO C[NH2+]CCN1c2cccc(C(F)(F)F)c2C[C@@H](c2ccc(OCCOC)cc2)[C@@H](OC(C)=O)C1=O ZINC000027869202 563052394 /nfs/dbraw/zinc/05/23/94/563052394.db2.gz GTMGOTXHOFKPGL-WMZHIEFXSA-N 1 0 494.510 3.555 1 0 JHAFRO COc1ccc2c(CC[N@H+](C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)coc2c1 ZINC000028011651 563054820 /nfs/dbraw/zinc/05/48/20/563054820.db2.gz HPFPKXJJZPMDMC-UHFFFAOYSA-N 1 0 466.578 3.950 1 0 JHAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(C(F)(F)F)c[nH]3)cc2)cc1OC ZINC000028014662 563054972 /nfs/dbraw/zinc/05/49/72/563054972.db2.gz BPDMHTWYCOENTL-QGZVFWFLSA-N 1 0 465.472 3.685 1 0 JHAFRO CC(=O)Nc1ccc(I)c2c1C[C@H]([NH+]1CCC(c3ccccc3)CC1)[C@H](O)C2 ZINC000028234179 563058345 /nfs/dbraw/zinc/05/83/45/563058345.db2.gz MOUUGNUWHFATKV-XZOQPEGZSA-N 1 0 490.385 3.957 1 0 JHAFRO CCCCOc1cc2cnc(Nc3ccc(N4CC[NH2+]CC4)cn3)nc2n(C2CCCC2)c1=O ZINC000028471445 563065455 /nfs/dbraw/zinc/06/54/55/563065455.db2.gz RKVACNZUJHMULO-UHFFFAOYSA-N 1 0 463.586 3.634 1 0 JHAFRO O=c1ccn([C@@H]2C[C@@H](F)[C@@H](C[NH2+]C(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 ZINC000028528781 563068322 /nfs/dbraw/zinc/06/83/22/563068322.db2.gz YQCHGQGDXXQRSN-MZKUHISZSA-N 1 0 471.532 3.744 1 0 JHAFRO Nc1cc(N2CC[N@@H+]3[C@@H](COc4ccc5cccnc5c4)CCC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000028635438 563071759 /nfs/dbraw/zinc/07/17/59/563071759.db2.gz CWSLUZVZYCYUDL-VQTJNVASSA-N 1 0 496.575 3.637 1 0 JHAFRO Cc1cc(C2=[NH+]CCCN2)cc2nc(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000028703713 563075076 /nfs/dbraw/zinc/07/50/76/563075076.db2.gz OPICGPYWGONRDP-FQEVSTJZSA-N 1 0 476.968 3.765 1 0 JHAFRO CC(C)C[C@H]1NC(=O)C2(CC[NH+](Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC[C@H](C)O)C1=O ZINC000028817808 563079903 /nfs/dbraw/zinc/07/99/03/563079903.db2.gz OJHDBBXDBNHARM-BKMJKUGQSA-N 1 0 493.648 3.958 1 0 JHAFRO Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@H]6C[NH2+]CCO6)c45)ccc32)c1 ZINC000028901108 563086107 /nfs/dbraw/zinc/08/61/07/563086107.db2.gz UEJUKJJOSDYORR-HSZRJFAPSA-N 1 0 487.539 3.515 1 0 JHAFRO C[C@H](c1ccccc1)n1ncc2cc(Nc3ncnn4ccc(COC[C@@H]5C[NH2+]CCO5)c34)ccc21 ZINC000028901162 563086172 /nfs/dbraw/zinc/08/61/72/563086172.db2.gz CJHNARCORXPMOD-DVECYGJZSA-N 1 0 483.576 3.937 1 0 JHAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(O)Cc1c2cc(Br)ccc2[nH]c1[C@@H]3O5 ZINC000028955459 563088284 /nfs/dbraw/zinc/08/82/84/563088284.db2.gz XIWWCBHODSBFOV-LMDOGRNLSA-N 1 0 453.336 3.555 1 0 JHAFRO COc1cc2c(cc1N1C[C@@H](C)[NH2+][C@@H](C)C1)N(S(=O)(=O)c1ccc3ccccc3c1)CC2 ZINC000028960701 563088951 /nfs/dbraw/zinc/08/89/51/563088951.db2.gz BNKVPWMJJFBOMX-HDICACEKSA-N 1 0 451.592 3.786 1 0 JHAFRO Nc1ccccc1NC(=O)c1cc2ccc([C@H]([NH2+]CCO)C(=O)NCc3ccccc3)cc2s1 ZINC000028976315 563090195 /nfs/dbraw/zinc/09/01/95/563090195.db2.gz DMXRAAPBIZGHSD-DEOSSOPVSA-N 1 0 474.586 3.675 1 0 JHAFRO CC[C@@H](C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 ZINC000029134485 563097944 /nfs/dbraw/zinc/09/79/44/563097944.db2.gz TVSAIJHIWGSNAM-XGPUAACZSA-N 1 0 479.665 3.943 1 0 JHAFRO CC[NH+](CC)CCOC(=O)C(C)(c1ccc(OC(=O)N(C)C)cc1)c1ccc(OC(=O)N(C)C)cc1 ZINC000029326193 563100420 /nfs/dbraw/zinc/10/04/20/563100420.db2.gz RLHGSWGTSDGUJR-UHFFFAOYSA-N 1 0 499.608 3.998 1 0 JHAFRO CC(C)(Cc1ccc(I)cc1)[NH2+]C[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12 ZINC000029339290 563100928 /nfs/dbraw/zinc/10/09/28/563100928.db2.gz ZTJVIQDVUHZCCL-SFHVURJKSA-N 1 0 478.330 3.895 1 0 JHAFRO C[C@H]([NH2+]Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 ZINC000029555001 563106534 /nfs/dbraw/zinc/10/65/34/563106534.db2.gz DBFWHAOBJXLIKL-IDISGSTGSA-N 1 0 468.601 3.732 1 0 JHAFRO COc1ccc2ncc(F)c(CCN3CCC([NH2+]Cc4cnc5c(c4)NC(=O)CS5)CC3)c2c1 ZINC000034211193 563112606 /nfs/dbraw/zinc/11/26/06/563112606.db2.gz PKNDKEPXOXQZNM-UHFFFAOYSA-N 1 0 481.597 3.618 1 0 JHAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc5cccc(O)c5n4)CC3)c2c1 ZINC000034310044 563113001 /nfs/dbraw/zinc/11/30/01/563113001.db2.gz VTONXJDVHFBPOK-SANMLTNESA-N 1 0 458.562 3.785 1 0 JHAFRO O=C(NCc1cccc2cc(C[N@H+]3CC[C@H](O)C3)cnc21)c1ccc(-c2ccc(F)cc2)nc1 ZINC000036351695 563126999 /nfs/dbraw/zinc/12/69/99/563126999.db2.gz ZCSQWNKUXLAGAZ-DEOSSOPVSA-N 1 0 456.521 3.933 1 0 JHAFRO CCNC(=O)c1cc2c(nc(N)nc2-c2cc(OCC[NH+](C)C)c(Cl)cc2Cl)s1 ZINC000037246115 563130939 /nfs/dbraw/zinc/13/09/39/563130939.db2.gz FFCLCTHAQCJCLU-UHFFFAOYSA-N 1 0 454.383 3.937 1 0 JHAFRO CN(CCC[NH+]1CCC2(CC1)OCc1cc(F)ncc12)C(=O)[C@@H](c1ccc(F)c(F)c1)n1cccn1 ZINC000038578346 563135126 /nfs/dbraw/zinc/13/51/26/563135126.db2.gz AIRCJEQVEFTOIQ-XMMPIXPASA-N 1 0 499.537 3.655 1 0 JHAFRO OC[C@@]1(CCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CCC2)[C@H](O5)[C@@H]1O ZINC000040368893 563137065 /nfs/dbraw/zinc/13/70/65/563137065.db2.gz HPOFBTJVKIPQOL-UWGZYQFOSA-N 1 0 475.629 3.814 1 0 JHAFRO [NH3+][C@@H](CC(=O)NC1(c2nc3c(cccc3Cl)s2)CCS(=O)(=O)CC1)Cc1ccccc1F ZINC000040395435 563139183 /nfs/dbraw/zinc/13/91/83/563139183.db2.gz MCUQQWQJTSQJPK-OAHLLOKOSA-N 1 0 496.029 3.569 1 0 JHAFRO Cc1csc(NC(=O)N[C@@]2(C)CN(C)C(=O)O[C@@H]2C[N@@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)n1 ZINC000040395689 563139287 /nfs/dbraw/zinc/13/92/87/563139287.db2.gz PUMZOGIVDCNTEI-NRYAXDJKSA-N 1 0 489.617 3.876 1 0 JHAFRO CN1CCN(CC(=O)O[C@@H]2CC3([NH+](C)C)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000040401413 563139505 /nfs/dbraw/zinc/13/95/05/563139505.db2.gz VANYNAYYQKUCBP-IEVNGSTESA-N 1 0 461.650 3.827 1 0 JHAFRO O=C(Nc1ccc(CN2CC[NH2+]CC2)cc1-c1nc2ccccc2[nH]1)c1cnc2ccccc2n1 ZINC000040409453 563140510 /nfs/dbraw/zinc/14/05/10/563140510.db2.gz LDIGPCXXSLJKMC-UHFFFAOYSA-N 1 0 463.545 3.831 1 0 JHAFRO Cc1ccc(CN[C@@H]2C[C@@H]([NH+](C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000040411305 563140772 /nfs/dbraw/zinc/14/07/72/563140772.db2.gz NLONFJGNHQMKBJ-RJGXRXQPSA-N 1 0 490.570 3.501 1 0 JHAFRO C[N@@H+](CCC(=O)N1CCN(c2ccc3nccn3n2)CC1)CCC1c2ccccc2-c2ccccc21 ZINC000040423176 563142267 /nfs/dbraw/zinc/14/22/67/563142267.db2.gz AIJUDCDMORQVND-UHFFFAOYSA-N 1 0 480.616 3.902 1 0 JHAFRO Nc1cccc([C@]2(C3CC[NH+](Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1 ZINC000040430226 563143533 /nfs/dbraw/zinc/14/35/33/563143533.db2.gz TWEFZNCEITTXAD-HSZRJFAPSA-N 1 0 456.384 3.618 1 0 JHAFRO CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1CC1CC1)[C@H]2O5 ZINC000040763994 563148058 /nfs/dbraw/zinc/14/80/58/563148058.db2.gz YWGWPMPUZNGACH-DPJBPYIISA-N 1 0 451.607 3.778 1 0 JHAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(NC(=O)Cc2ccccc2Cl)CC1 ZINC000040950391 563159407 /nfs/dbraw/zinc/15/94/07/563159407.db2.gz BMOODWZWOWBVJA-UHFFFAOYSA-N 1 0 480.392 3.564 1 0 JHAFRO CC(C)C[NH2+]Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O ZINC000040957568 563161165 /nfs/dbraw/zinc/16/11/65/563161165.db2.gz GKYYNGUNIGRDPF-UHFFFAOYSA-N 1 0 466.611 4.257 1 0 JHAFRO COc1ccccc1C[NH2+]CCc1cccc(CC[NH2+]C[C@H](O)c2ccc([O-])c3[nH]c(=O)sc32)c1 ZINC000043171435 563168131 /nfs/dbraw/zinc/16/81/31/563168131.db2.gz PLQWTOQXQJAHBY-QHCPKHFHSA-N 1 0 493.629 3.502 1 0 JHAFRO O=C1COc2cc(Cl)c(CNC3CC[NH+](CCc4ccnc5c(F)cc(F)cc45)CC3)nc2N1 ZINC000045167257 563173002 /nfs/dbraw/zinc/17/30/02/563173002.db2.gz UQEWAHTXYDCLNJ-UHFFFAOYSA-N 1 0 487.938 3.689 1 0 JHAFRO CCCOc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2cccc(OC)c2)c1 ZINC000045168960 563174119 /nfs/dbraw/zinc/17/41/19/563174119.db2.gz HTPHKURJXXXLJA-RRPNLBNLSA-N 1 0 462.590 3.976 1 0 JHAFRO Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@H]2CC[N@H+](Cc3ccc4nsnc4c3)C2)no1 ZINC000045195157 563177421 /nfs/dbraw/zinc/17/74/21/563177421.db2.gz RWCJJIFZYJOHPT-IBGZPJMESA-N 1 0 460.563 3.877 1 0 JHAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4cc5oc(=O)[nH]c5cc4Cl)CC3)c2c1 ZINC000045210125 563179380 /nfs/dbraw/zinc/17/93/80/563179380.db2.gz ZJHNAHJSTJXOQR-QHCPKHFHSA-N 1 0 482.968 3.619 1 0 JHAFRO [NH3+][C@@H](CC(=O)N1CCC[C@H]1c1noc(C2(C(F)(F)F)CC2)n1)Cc1cc(F)c(F)cc1F ZINC000045303341 563187210 /nfs/dbraw/zinc/18/72/10/563187210.db2.gz UYZZZJUQEBZGOB-ABAIWWIYSA-N 1 0 462.394 3.704 1 0 JHAFRO C[N@H+](Cc1ccc2[nH]cc(C(=O)C(F)(F)F)c2c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000045314757 563187345 /nfs/dbraw/zinc/18/73/45/563187345.db2.gz IHDQEIVAVYPVRH-QFIPXVFZSA-N 1 0 493.436 3.802 1 0 JHAFRO O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n32)ccc1F)N1CCC2(CC[NH2+]2)CC1 ZINC000045338913 563190925 /nfs/dbraw/zinc/19/09/25/563190925.db2.gz JVAQCWQFAYIGHQ-UHFFFAOYSA-N 1 0 463.340 3.632 1 0 JHAFRO OCc1cccc(-c2nc3c(ncn3CC3CC[NH+](Cc4ccccc4)CC3)c(N3CCOCC3)n2)c1 ZINC000045350243 563191648 /nfs/dbraw/zinc/19/16/48/563191648.db2.gz OMHJCIKDJWLJRR-UHFFFAOYSA-N 1 0 498.631 3.734 1 0 JHAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)C[C@H](c3ccccc3C(F)(F)F)C2=O)CC1 ZINC000045497136 563196040 /nfs/dbraw/zinc/19/60/40/563196040.db2.gz HDNXRJMDAZQDFT-LJQANCHMSA-N 1 0 475.511 3.769 1 0 JHAFRO C[NH+](C)CCn1ccc2c1nc(-c1ccc(NC(=O)Nc3ccccn3)cc1)nc2N1CCOCC1 ZINC000049087792 563201622 /nfs/dbraw/zinc/20/16/22/563201622.db2.gz ILDGVCRMTNZWCO-UHFFFAOYSA-N 1 0 486.580 3.536 1 0 JHAFRO Nc1ccc(-c2nc3c(cnn3C3CC[NH+](Cc4ccccc4)CC3)c(N3CCOCC3)n2)cc1 ZINC000049112042 563202347 /nfs/dbraw/zinc/20/23/47/563202347.db2.gz WQGKKKXVLJUOHD-UHFFFAOYSA-N 1 0 469.593 3.749 1 0 JHAFRO CN(C(=O)[C@H]1CN(S(=O)(=O)c2ccc3ccccc3c2)c2ccccc21)C1CC[NH+](C)CC1 ZINC000049125533 563202981 /nfs/dbraw/zinc/20/29/81/563202981.db2.gz PRFSOMOJBAKDBH-DEOSSOPVSA-N 1 0 463.603 3.685 1 0 JHAFRO O=C(NCc1cc(-c2ccc(=O)n(CCC[NH+]3CCCC3)n2)ccc1Cl)c1ccccc1 ZINC000053297641 563205705 /nfs/dbraw/zinc/20/57/05/563205705.db2.gz YKFRPLLGVLWXCN-UHFFFAOYSA-N 1 0 450.970 3.980 1 0 JHAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc([C@@H]3CCCCO3)c2)CC1 ZINC000058523534 563206883 /nfs/dbraw/zinc/20/68/83/563206883.db2.gz OPNYLVKDDWJTDR-GVAUOCQISA-N 1 0 458.549 3.893 1 0 JHAFRO FC(F)Oc1ccccc1[C@@H](c1nnnn1Cc1ccccc1)N1CCC[N@@H+](C2CCC2)CC1 ZINC000058582029 563207810 /nfs/dbraw/zinc/20/78/10/563207810.db2.gz KDPARHGIXGQWED-QHCPKHFHSA-N 1 0 468.552 3.972 1 0 JHAFRO COc1ccc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)NCC[NH+](C)C)c4)n3c2)cc1 ZINC000061896163 563209799 /nfs/dbraw/zinc/20/97/99/563209799.db2.gz XFOKAXDYYBBYGJ-UHFFFAOYSA-N 1 0 457.534 3.537 3 0 JHAFRO CC[C@H](CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CCCC2)c1)OC(C)=O)CNC(=[NH2+])NC ZINC000085628360 291509814 /nfs/dbraw/zinc/50/98/14/291509814.db2.gz MHSNCGDXKBLXNC-UNWVZKJWSA-N 1 0 477.646 3.879 1 0 biogenic,in-vitro JHAFRO O=Cc1ccc([C@@H](C2CCCC2)[C@H]2C[C@@H](C[NH2+][C@H]3CC[C@@H](O)C34CCCC4)[C@@]3(O)CN23)cc1 ZINC000085547755 291517068 /nfs/dbraw/zinc/51/70/68/291517068.db2.gz ZJWZLBREFXSBBT-OEZPIYRSSA-N 1 0 452.639 3.839 1 0 biogenic,in-vitro JHAFRO C[C@H](Cc1ccc2[nH]c(C(=O)N(C)Cc3ccccc3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1 ZINC000003948350 562930564 /nfs/dbraw/zinc/93/05/64/562930564.db2.gz RZCRNBCQXAJCNN-GDJIYFAZSA-N 1 0 487.600 3.892 1 0 JHAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C ZINC000004393139 562933301 /nfs/dbraw/zinc/93/33/01/562933301.db2.gz HMXUWQWZWZLSAO-KAMZKSLDSA-N 1 0 480.690 3.946 1 0 in-vitro JHAFRO COc1ccccc1N1CCN(C(=O)c2cnn(-c3ccc(F)cc3F)c2C2CC[NH2+]CC2)CC1 ZINC000008595057 562943668 /nfs/dbraw/zinc/94/36/68/562943668.db2.gz PMHZJBMTXFJSII-UHFFFAOYSA-N 1 0 481.547 3.589 1 0 JHAFRO COC(=O)C1CC[NH+](Cc2ccc3c(c2)CN(C(=O)c2cc4cc(F)ccc4[nH]2)CCO3)CC1 ZINC000012028475 562958674 /nfs/dbraw/zinc/95/86/74/562958674.db2.gz VMDKSSMWTMYEMJ-UHFFFAOYSA-N 1 0 465.525 3.727 1 0 JHAFRO CN(Cc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1ccc2c3c(ccc(Cl)c31)C(=[NH2+])N2 ZINC000013450145 562964584 /nfs/dbraw/zinc/96/45/84/562964584.db2.gz BBBROVNIBRYDRU-UHFFFAOYSA-N 1 0 470.982 3.501 1 0 JHAFRO Cn1ncc(-c2ccc3c(c2)c(C2CC[NH+](CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1 ZINC000013493000 562970048 /nfs/dbraw/zinc/97/00/48/562970048.db2.gz WOYBCGRCOVCAFT-UHFFFAOYSA-N 1 0 487.583 3.770 1 0 JHAFRO [NH3+]CCc1ccc(Oc2ccc(O)c(I)c2)c(I)c1 ZINC000013681013 562984106 /nfs/dbraw/zinc/98/41/06/562984106.db2.gz RKRRCKUQQDVLGU-UHFFFAOYSA-N 1 0 481.071 3.895 1 0 in-vitro JHAFRO O=C1N[C@@H](Cc2ccc3[nH]cc(CCC[NH+]4CCC(N[C@@H](CO)c5ccccc5)CC4)c3c2)CO1 ZINC000013802578 562994551 /nfs/dbraw/zinc/99/45/51/562994551.db2.gz DQJKSFYXHBCHPB-IGKIAQTJSA-N 1 0 476.621 3.539 1 0 JHAFRO C[NH+]1CCN(c2ccc(Nc3ncc4ccc(=O)n(CCOCc5ccccc5)c4n3)cc2)CC1 ZINC000013835447 563001409 /nfs/dbraw/zinc/00/14/09/563001409.db2.gz GKQSKZCNRVZXNQ-UHFFFAOYSA-N 1 0 470.577 3.504 1 0 JHAFRO COc1ccccc1N1CC[NH+](CCCCn2c(=O)c3ccccc3c(=O)n2-c2ccccc2)CC1 ZINC000013839383 563001554 /nfs/dbraw/zinc/00/15/54/563001554.db2.gz SKHNQZNMIQHFQP-UHFFFAOYSA-N 1 0 484.600 3.763 1 0 JHAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@H](c1ccc(F)cc1)O2 ZINC000014966306 563009174 /nfs/dbraw/zinc/00/91/74/563009174.db2.gz ZUQMZSORYMKWIZ-OAQYLSRUSA-N 1 0 451.502 3.513 1 0 JHAFRO C[NH+](C)CCCOc1ccc(CCNC(=O)c2cc(Br)c[nH]2)cc1Br ZINC000015122204 563011200 /nfs/dbraw/zinc/01/12/00/563011200.db2.gz MOWCGUQGNSAZSR-UHFFFAOYSA-N 1 0 473.209 3.843 1 0 JHAFRO CN(C)c1ccc(-c2nc3ccccc3c(=O)n2CCN2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000022924440 563017330 /nfs/dbraw/zinc/01/73/30/563017330.db2.gz FYNPNAQICGVBPO-UHFFFAOYSA-N 1 0 467.617 3.947 1 0 JHAFRO O=C1CC[C@](c2ccccc2)(C2CC[NH+](Cc3ccccc3I)CC2)C(=O)N1 ZINC000026005190 563021500 /nfs/dbraw/zinc/02/15/00/563021500.db2.gz NEJXUHQUNXXYQT-QHCPKHFHSA-N 1 0 488.369 3.878 1 0 JHAFRO CCC[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@@](CCC)([NH2+]CCCC2CCCCC2)C1=O ZINC000026247988 563024335 /nfs/dbraw/zinc/02/43/35/563024335.db2.gz UIIXBVIBMYKPTA-QHWMMSMNSA-N 1 0 478.722 3.893 1 0 JHAFRO CCN(C(=O)NC)C1CC[NH+](CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026503667 563029369 /nfs/dbraw/zinc/02/93/69/563029369.db2.gz LNVYOJZDFJEMLZ-HSZRJFAPSA-N 1 0 486.682 3.607 1 0 JHAFRO CS(=O)(=O)N(c1ccc(CC[NH+](Cc2ccccc2)Cc2ccccc2)cc1)S(C)(=O)=O ZINC000026745180 563034948 /nfs/dbraw/zinc/03/49/48/563034948.db2.gz WERNHHURRIAGLG-UHFFFAOYSA-N 1 0 472.632 3.657 1 0 JHAFRO COc1ccc(S(=O)(=O)Nc2cc(Br)cc(Cl)c2Cl)cc1N1CC[NH2+]CC1 ZINC000027648537 563048440 /nfs/dbraw/zinc/04/84/40/563048440.db2.gz MNVBYOALLQVEHY-UHFFFAOYSA-N 1 0 495.226 3.975 1 0 JHAFRO C[N@@H+]1CCC[C@@H](CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027993829 563054125 /nfs/dbraw/zinc/05/41/25/563054125.db2.gz UQCMBBXOLPQEEA-AFMDSPMNSA-N 1 0 453.030 3.799 1 0 JHAFRO COC(=O)c1ccc(Cn2c3ccccc3n(Cc3nc4ccccc4n3CC[NH+](C)C)c2=O)cc1 ZINC000028570664 563070826 /nfs/dbraw/zinc/07/08/26/563070826.db2.gz QRVULZQESGCSSM-UHFFFAOYSA-N 1 0 483.572 3.598 1 0 JHAFRO COc1ccc2nccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(c3)NC(=O)CS5)C4)c2n1 ZINC000028703212 563074862 /nfs/dbraw/zinc/07/48/62/563074862.db2.gz QLPCUGFCMMHTOH-KRWDZBQOSA-N 1 0 472.574 3.515 1 0 JHAFRO COc1ccccc1N1CC[NH+](C[C@H](O)CCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1 ZINC000028711338 563076376 /nfs/dbraw/zinc/07/63/76/563076376.db2.gz TUZMIWVHPWQEBK-XMMPIXPASA-N 1 0 471.601 3.569 1 0 JHAFRO COc1ccc2nccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(c3)NCCS5)C4)c2n1 ZINC000028817439 563079714 /nfs/dbraw/zinc/07/97/14/563079714.db2.gz WFOYAANQGHZATP-GOSISDBHSA-N 1 0 458.591 3.989 1 0 JHAFRO C[NH+](C)CCCOc1ccc(CN2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1F ZINC000028884102 563084818 /nfs/dbraw/zinc/08/48/18/563084818.db2.gz CNUSBABIJFXEFH-UHFFFAOYSA-N 1 0 499.558 3.796 1 0 JHAFRO CC(C)[N@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3Cn3ccnn3)CC2)C1 ZINC000028959666 563088840 /nfs/dbraw/zinc/08/88/40/563088840.db2.gz PZQFUMFNMKPOJL-LOSJGSFVSA-N 1 0 493.055 3.752 1 0 JHAFRO C[N@@H+]1C[C@H](C(=O)N2CCN(c3ccc4nonc4c3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c43)C[C@H]21 ZINC000029038754 563090878 /nfs/dbraw/zinc/09/08/78/563090878.db2.gz YCNYZBALHNTBHN-OMXJDXKCSA-N 1 0 490.995 3.666 1 0 JHAFRO Cc1cc2c(cc1C)N(CC(=O)N1CCC[C@H](c3ccccc3)[C@@H]1C[NH+]1CCCC1)C(=O)CO2 ZINC000029045415 563092336 /nfs/dbraw/zinc/09/23/36/563092336.db2.gz BZSFGIPFIXKNRM-NOZRDPDXSA-N 1 0 461.606 3.899 1 0 JHAFRO CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2CC[NH2+]2)c1 ZINC000029128562 563096312 /nfs/dbraw/zinc/09/63/12/563096312.db2.gz WULLYSXEDSDDPT-DSNGMDLFSA-N 1 0 487.591 3.599 1 0 JHAFRO C[C@H](Cc1cccc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1 ZINC000029131023 563097101 /nfs/dbraw/zinc/09/71/01/563097101.db2.gz AKGAYMDCLUSCDA-QLYZNEQGSA-N 1 0 492.660 3.766 1 0 JHAFRO CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3C[NH2+]Cc3ccccc3)cc2)cc1 ZINC000036349118 563126548 /nfs/dbraw/zinc/12/65/48/563126548.db2.gz VXFFYUQBOHHCAS-UHFFFAOYSA-N 1 0 488.617 3.613 1 0 JHAFRO C[NH2+][C@@H]1CCN(C(=O)N2CC[C@H](N(C)C(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)C2)C1 ZINC000036351562 563126998 /nfs/dbraw/zinc/12/69/98/563126998.db2.gz XQZWPMYUOSDHHR-YADHBBJMSA-N 1 0 474.527 3.932 1 0 JHAFRO CCCC1=C(C(=O)OCc2ccc(C(=O)NCCC[NH+](C)C)cc2)[C@H](c2cccc(C)c2)NC(=O)N1 ZINC000038803795 563135566 /nfs/dbraw/zinc/13/55/66/563135566.db2.gz LCZKVJIWEXBETM-VWLOTQADSA-N 1 0 492.620 3.828 1 0 JHAFRO Cc1csc(NC(=O)N[C@@]2(C)CN(C)C(=O)O[C@H]2C[N@@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)n1 ZINC000040395691 563139278 /nfs/dbraw/zinc/13/92/78/563139278.db2.gz PUMZOGIVDCNTEI-WXVUKLJWSA-N 1 0 489.617 3.876 1 0 JHAFRO CN(C)C(=[NH2+])c1ccc(C(=O)Nc2ccc(S(C)(=O)=O)cc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000040409096 563140482 /nfs/dbraw/zinc/14/04/82/563140482.db2.gz HYPPABYEHFZYGO-UHFFFAOYSA-N 1 0 499.980 3.530 1 0 JHAFRO CC(C)CC(=O)N1CC[NH+]([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 ZINC000040429484 563143331 /nfs/dbraw/zinc/14/33/31/563143331.db2.gz PEDPGNNQVODCFO-ADWUDYDCSA-N 1 0 460.703 3.920 1 0 JHAFRO CCCN1CC[N@H+](CCCCN2C(=O)CC3(CCCC3)CC2=O)C[C@]12COc1cccc(OC)c1C2 ZINC000040464948 563143991 /nfs/dbraw/zinc/14/39/91/563143991.db2.gz OKHZLUNVXJPWKS-GDLZYMKVSA-N 1 0 497.680 3.886 1 0 JHAFRO CCC[N@H+](CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000043010610 563164118 /nfs/dbraw/zinc/16/41/18/563164118.db2.gz WPHMPNDBLUZOLV-DEOSSOPVSA-N 1 0 460.622 3.901 1 0 JHAFRO CCC[N@H+](CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000043021310 563165072 /nfs/dbraw/zinc/16/50/72/563165072.db2.gz HMYBAZWTOQSPCY-DEOSSOPVSA-N 1 0 460.622 3.901 1 0 JHAFRO CC[NH+]1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3ccccc3Br)c2)CC1 ZINC000043196750 563168436 /nfs/dbraw/zinc/16/84/36/563168436.db2.gz LKWNMPNQULFQLQ-UHFFFAOYSA-N 1 0 462.413 3.778 1 0 JHAFRO CNC(=O)[C@H]1Cc2c3cc(Br)ccc3[nH]c2C2(CC[NH+](CCc3ccccc3)CC2)N1 ZINC000045196454 563177924 /nfs/dbraw/zinc/17/79/24/563177924.db2.gz QBRNJDCQVTUABQ-JOCHJYFZSA-N 1 0 481.438 3.725 1 0 JHAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]CCOc4cc(F)cc(F)c4)CC3)c2c1 ZINC000045228827 563180543 /nfs/dbraw/zinc/18/05/43/563180543.db2.gz PVNBYTCUJXJQFD-VWLOTQADSA-N 1 0 457.521 3.688 1 0 JHAFRO CCn1c(=O)/c(=C/C=C2\Sc3ccccc3N2C)s/c1=C\c1sc2ccccc2[n+]1C ZINC000045253128 563181945 /nfs/dbraw/zinc/18/19/45/563181945.db2.gz PLSJMEAFJJRTRK-NMGXZBPKSA-N 1 0 464.661 3.662 1 0 JHAFRO O=C(N[C@H](C[NH+]1CCCC1)c1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000045300722 563185597 /nfs/dbraw/zinc/18/55/97/563185597.db2.gz DCWFFAOCHUXWAD-PKTZIBPZSA-N 1 0 476.042 3.837 1 0 JHAFRO C[N@@H+]1CCC[C@H](OC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000058533588 563206944 /nfs/dbraw/zinc/20/69/44/563206944.db2.gz FKAFLSFFJLHFQK-URXFXBBRSA-N 1 0 455.002 3.771 1 0 JHAFRO COc1ccc(C[NH+]2CCC(C(=O)N[C@H](c3ccc4c(c3)OCO4)c3ccccn3)CC2)cc1 ZINC000061907531 563210644 /nfs/dbraw/zinc/21/06/44/563210644.db2.gz MFOJGSXZAIDLFU-AREMUKBSSA-N 1 0 459.546 3.937 3 0 JHAFRO COc1ccc(CNC(=O)c2cc3c(cccc3O)n2Cc2cccc(C(N)=[NH2+])c2)cc1OC ZINC000003831837 562929529 /nfs/dbraw/zinc/92/95/29/562929529.db2.gz BYJOJJLFQJBUAV-UHFFFAOYSA-N 1 0 458.518 3.626 1 0 JHAFRO [NH3+]Cc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)CC(c3ccccc3)c3ccccc3)C2=O)c1 ZINC000003992187 562931788 /nfs/dbraw/zinc/93/17/88/562931788.db2.gz XLHDYTQMNPVLMS-HHHXNRCGSA-N 1 0 498.627 3.803 1 0 JHAFRO CC[NH+](CC)CCN1c2cc(C(N)=O)cc(C(F)(F)F)c2[C@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471162 562965527 /nfs/dbraw/zinc/96/55/27/562965527.db2.gz QCQVGWLAWRECNZ-RUZDIDTESA-N 1 0 485.506 3.882 1 0 JHAFRO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc(C(=O)N3CCN(C)CC3)c2)c1F ZINC000013473994 562966557 /nfs/dbraw/zinc/96/65/57/562966557.db2.gz SYCCFLRCHIVQTH-UHFFFAOYSA-N 1 0 481.503 3.924 1 0 JHAFRO COc1c(O)cc(C(N)=[NH2+])cc1Oc1nc(Oc2cccc(C(=O)N(C)C)c2)c(F)c(C)c1F ZINC000013474052 562966590 /nfs/dbraw/zinc/96/65/90/562966590.db2.gz ONOANIQOXJFWMK-UHFFFAOYSA-N 1 0 472.448 3.953 1 0 JHAFRO O=c1ccc(-n2cnc3ccccc32)nn1CCCC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000013475435 562966934 /nfs/dbraw/zinc/96/69/34/562966934.db2.gz MFIVWQCUICGTSI-UHFFFAOYSA-N 1 0 462.985 3.838 1 0 JHAFRO Cn1nnc(-c2ccc3c(c2)c(C2CC[NH+](CCN4CCOC4=O)CC2)cn3-c2ccc(F)cc2)n1 ZINC000013493017 562970115 /nfs/dbraw/zinc/97/01/15/562970115.db2.gz SPHRCFFKJXRWLW-UHFFFAOYSA-N 1 0 489.555 3.592 1 0 JHAFRO [NH3+]CCc1c[nH]c2ccc(C[C@H]3NC(=O)N(Cc4cccc(NC(=O)c5ccccc5)c4)C3=O)cc12 ZINC000013603484 562978555 /nfs/dbraw/zinc/97/85/55/562978555.db2.gz JQRGFXOHNIOGFA-RUZDIDTESA-N 1 0 481.556 3.585 1 0 JHAFRO [NH3+]CCc1c[nH]c2ccc(OCC(=O)N3CCN(c4ccc(NC(=O)c5ccccc5)cc4)CC3)cc12 ZINC000013743219 562987646 /nfs/dbraw/zinc/98/76/46/562987646.db2.gz WVHUWFFMJSENNI-UHFFFAOYSA-N 1 0 497.599 3.649 1 0 JHAFRO COc1cc(OC2CC[NH2+]CC2)ccc1C(=O)N1CCC(N2c3ccccc3COC2=O)CC1 ZINC000013779778 562991511 /nfs/dbraw/zinc/99/15/11/562991511.db2.gz FSDMSJGUBSBDQM-UHFFFAOYSA-N 1 0 465.550 3.587 1 0 JHAFRO CC(C)n1nc(C(=O)NCC[NH+]2CCC(NC(=O)OCc3ccccc3)CC2)c2ccccc21 ZINC000013779605 562991588 /nfs/dbraw/zinc/99/15/88/562991588.db2.gz FEDKTGOMGVYEHB-UHFFFAOYSA-N 1 0 463.582 3.738 1 0 JHAFRO C[C@H]1C[NH+](C)C[C@H](C)N1C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc21 ZINC000013796189 562993106 /nfs/dbraw/zinc/99/31/06/562993106.db2.gz IMVDPXXBWDTNGY-GJZGRUSLSA-N 1 0 459.978 3.945 1 0 JHAFRO C[C@@H]1C[NH+](C)C[C@@H](C)N1C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc21 ZINC000013796182 562993120 /nfs/dbraw/zinc/99/31/20/562993120.db2.gz IMVDPXXBWDTNGY-HUUCEWRRSA-N 1 0 459.978 3.945 1 0 JHAFRO C[C@@](CO)(NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013802532 562994379 /nfs/dbraw/zinc/99/43/79/562994379.db2.gz MZHNHIDJANIPQX-MHZLTWQESA-N 1 0 458.610 3.643 1 0 JHAFRO CN(CCC[NH+]1CCC2(CC1)OCc1ccccc12)C(=O)[C@H](c1ccc(F)c(F)c1)n1ccnn1 ZINC000013977474 563005038 /nfs/dbraw/zinc/00/50/38/563005038.db2.gz SYXYFNLGUUQTIU-DEOSSOPVSA-N 1 0 481.547 3.516 1 0 JHAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@H](c1cccc(F)c1F)O2 ZINC000014966318 563009193 /nfs/dbraw/zinc/00/91/93/563009193.db2.gz KQGVDKCLJSQXOY-OAQYLSRUSA-N 1 0 469.492 3.652 1 0 JHAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCCO)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966437 563009299 /nfs/dbraw/zinc/00/92/99/563009299.db2.gz NAJFOBIBNBUZAN-RUZDIDTESA-N 1 0 483.519 3.562 1 0 JHAFRO COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CC[N@@H+](Cc1ccnc3ccccc13)CC2 ZINC000019745818 563015161 /nfs/dbraw/zinc/01/51/61/563015161.db2.gz IQIGSNFTMKIWSI-SFHVURJKSA-N 1 0 472.545 3.547 1 0 JHAFRO C[C@H](CN1CCN(C[C@@H](c2cccc(Cl)c2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927942 563017944 /nfs/dbraw/zinc/01/79/44/563017944.db2.gz YHDSDSYGZUMRGB-GJZUVCINSA-N 1 0 469.073 3.765 1 0 JHAFRO Fc1ccc(CC[NH+]2CCN(C[C@@H](F)Cc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000022930988 563018468 /nfs/dbraw/zinc/01/84/68/563018468.db2.gz VFHKZPKYRSMQOV-QFIPXVFZSA-N 1 0 450.537 3.629 1 0 JHAFRO O=C1CC[C@@](c2ccccc2)(C2CC[NH+](Cc3ccccc3I)CC2)C(=O)N1 ZINC000026005196 563021476 /nfs/dbraw/zinc/02/14/76/563021476.db2.gz NEJXUHQUNXXYQT-HSZRJFAPSA-N 1 0 488.369 3.878 1 0 JHAFRO CCC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@](CCC)([NH2+]CCCC2CCCCC2)C1=O ZINC000026263323 563024786 /nfs/dbraw/zinc/02/47/86/563024786.db2.gz UIIXBVIBMYKPTA-WCYRKSIYSA-N 1 0 478.722 3.893 1 0 JHAFRO CC(C)([NH3+])CC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000026267345 563024905 /nfs/dbraw/zinc/02/49/05/563024905.db2.gz LBCLFMRIAIVLQE-RUZDIDTESA-N 1 0 472.633 3.829 1 0 JHAFRO CC(C)(C)NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026509265 563029644 /nfs/dbraw/zinc/02/96/44/563029644.db2.gz VKWFIQOEMOOVBX-HJOGWXRNSA-N 1 0 483.653 3.599 1 0 JHAFRO Cc1cccc(C(=O)Nc2ccc([C@@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)c1 ZINC000027193435 563041080 /nfs/dbraw/zinc/04/10/80/563041080.db2.gz MMILNCNDWFWTQI-QGZVFWFLSA-N 1 0 472.549 3.530 1 0 JHAFRO [NH3+]Cc1ccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)NCc2ccccc2)cc1 ZINC000027855932 563051943 /nfs/dbraw/zinc/05/19/43/563051943.db2.gz QCOOXVOPOLPGRJ-SANMLTNESA-N 1 0 473.598 3.505 1 0 JHAFRO [NH3+]CCCCCCNC(=O)Cn1c(CCc2ccccc2)nc2ccc(Br)cc2c1=O ZINC000027870776 563052422 /nfs/dbraw/zinc/05/24/22/563052422.db2.gz YXWCRRNGSWPPLX-UHFFFAOYSA-N 1 0 485.426 3.580 1 0 JHAFRO C[N@@H+]1CCC[C@H](CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027993836 563054132 /nfs/dbraw/zinc/05/41/32/563054132.db2.gz UQCMBBXOLPQEEA-NIYFSFCBSA-N 1 0 453.030 3.799 1 0 JHAFRO C[NH+]1CCC(CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028001261 563054336 /nfs/dbraw/zinc/05/43/36/563054336.db2.gz FOIATOGDCIIDMZ-SANMLTNESA-N 1 0 453.030 3.799 1 0 JHAFRO COc1cccc(-c2c3n(c(=O)n(C[C@@H]([NH3+])c4ccccc4)c2=O)[C@@H](c2ccccc2)CO3)c1F ZINC000028135299 563057592 /nfs/dbraw/zinc/05/75/92/563057592.db2.gz UHWFKVBMPMUNLY-NHCUHLMSSA-N 1 0 473.504 3.507 1 0 JHAFRO Cn1nnnc1-c1cccc(NC(=O)NC[C@@H]2CCC[N@H+](CCCCc3ccc(F)cc3)C2)c1 ZINC000028338101 563060142 /nfs/dbraw/zinc/06/01/42/563060142.db2.gz NXUCMGITWLTTNJ-FQEVSTJZSA-N 1 0 465.577 3.873 1 0 JHAFRO C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)[C@@H](C)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028366444 563062050 /nfs/dbraw/zinc/06/20/50/563062050.db2.gz UYBMQHXQIGYVDZ-HWETWMPJSA-N 1 0 473.702 3.893 1 0 JHAFRO Cc1cccc(C)c1-c1ccc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@@H]3CC[N@H+](C)C3)C2)s1 ZINC000028456774 563064200 /nfs/dbraw/zinc/06/42/00/563064200.db2.gz JJJBNILCGMIDAN-UXHICEINSA-N 1 0 454.640 3.934 1 0 JHAFRO [NH3+][C@@H](Cn1c(=O)c(-c2cccc(O)c2F)cn(Cc2c(F)cccc2F)c1=O)c1ccccc1 ZINC000028476791 563066077 /nfs/dbraw/zinc/06/60/77/563066077.db2.gz MLXDVFHSAJLTKW-NRFANRHFSA-N 1 0 467.447 3.548 1 0 JHAFRO COc1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1N1CC[NH+](C)CC1 ZINC000028524643 563067183 /nfs/dbraw/zinc/06/71/83/563067183.db2.gz DZKYLEMMURXALW-UHFFFAOYSA-N 1 0 477.531 3.820 1 0 JHAFRO Cc1cc(C2=[NH+]C[C@H](C)N2)cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000028703701 563075032 /nfs/dbraw/zinc/07/50/32/563075032.db2.gz QQDQTWDEUJPACU-VBKZILBWSA-N 1 0 476.968 3.764 1 0 JHAFRO COc1ccccc1N1CC[NH+](CC[C@@H](O)CNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1 ZINC000028711345 563076408 /nfs/dbraw/zinc/07/64/08/563076408.db2.gz DFRZQKVBIWCZAV-XMMPIXPASA-N 1 0 471.601 3.569 1 0 JHAFRO CCCCN1C(=O)[C@H]([C@H](O)C(C)C)NC(=O)C12CC[NH+](Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000028817816 563079935 /nfs/dbraw/zinc/07/99/35/563079935.db2.gz WUTCDIFLPLKLBC-IZZNHLLZSA-N 1 0 493.648 3.958 1 0 JHAFRO COc1ccc(C)c(O[C@@H](CC[NH+]2CCC(n3c4ccccc4n(CC(N)=O)c3=O)CC2)C(C)C)c1 ZINC000028874681 563084344 /nfs/dbraw/zinc/08/43/44/563084344.db2.gz CDYNZSOUMBLDST-VWLOTQADSA-N 1 0 494.636 3.736 1 0 JHAFRO Cc1cc(C)n(-c2cc(NC(=O)COc3ccccc3C[NH+](C)C)nc(-c3ccc(C)o3)n2)n1 ZINC000029041692 563091719 /nfs/dbraw/zinc/09/17/19/563091719.db2.gz XDIDHYHAQWZUJJ-UHFFFAOYSA-N 1 0 460.538 3.927 1 0 JHAFRO Cc1cccc(N2CC[NH+](CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c1C ZINC000029123629 563094283 /nfs/dbraw/zinc/09/42/83/563094283.db2.gz RHGFUVPBEKINNQ-UHFFFAOYSA-N 1 0 495.627 3.831 1 0 JHAFRO CC(C)CN(CC[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)C(=O)[C@H]1Cc2ccc(O)cc2CN1 ZINC000029134489 563097860 /nfs/dbraw/zinc/09/78/60/563097860.db2.gz MMHOVLHNOCDHTK-PLVCOEKASA-N 1 0 479.665 3.896 1 0 JHAFRO CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N2CC[C@@H]([NH3+])C2)C1 ZINC000036351578 563126964 /nfs/dbraw/zinc/12/69/64/563126964.db2.gz GHRDURYEBFOINE-RTWAWAEBSA-N 1 0 460.500 3.672 1 0 JHAFRO COC(=O)[C@@]12CCCC[N@@H+]1[C@H](c1ccc(-c3cccc(Cl)c3)c(OC)c1)[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000036386494 563128834 /nfs/dbraw/zinc/12/88/34/563128834.db2.gz QMBASYLCRSRXFQ-IFOBJOEFSA-N 1 0 482.964 3.699 3 0 JHAFRO CN(C[C@@](C)(CC[N@@H+]1CC[C@H]2[C@H](CCC(=O)N2C)C1)c1ccccc1)S(=O)(=O)c1ccccc1 ZINC000038152410 563132454 /nfs/dbraw/zinc/13/24/54/563132454.db2.gz QPHAZZUHBRVUDC-BUALBWRZSA-N 1 0 483.678 3.598 1 0 JHAFRO COc1cccc(-c2nnc(-c3cc(C(F)(F)F)nn3-c3cccc(CNC(=O)[C@H](C)[NH3+])c3)o2)c1 ZINC000040394726 563138893 /nfs/dbraw/zinc/13/88/93/563138893.db2.gz WPRIRISKDLZIEU-ZDUSSCGKSA-N 1 0 486.454 3.580 1 0 JHAFRO CCC[N@H+](CCCc1ccc(F)cc1)C[C@@H]1OC(=O)N(C)C[C@H]1NC(=O)Nc1nc(C)cs1 ZINC000040395141 563139024 /nfs/dbraw/zinc/13/90/24/563139024.db2.gz IETOCDITJQQYHS-UXHICEINSA-N 1 0 477.606 3.876 1 0 JHAFRO Cc1csc(NC(=O)N[C@]2(C)CN(C)C(=O)O[C@@H]2C[N@@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)n1 ZINC000040395688 563139265 /nfs/dbraw/zinc/13/92/65/563139265.db2.gz PUMZOGIVDCNTEI-MFSJNOQSSA-N 1 0 489.617 3.876 1 0 JHAFRO C[NH+]1CCN(c2ccc(-c3ccnc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)n3)cn2)CC1 ZINC000040919025 563156477 /nfs/dbraw/zinc/15/64/77/563156477.db2.gz FAXVPGVAXAHKSU-UHFFFAOYSA-N 1 0 494.603 3.737 1 0 JHAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(NC(=O)CC2CCCCC2)CC1 ZINC000040950481 563159375 /nfs/dbraw/zinc/15/93/75/563159375.db2.gz JURAATJIXSLACL-UHFFFAOYSA-N 1 0 451.995 3.639 1 0 JHAFRO NS(=O)(=O)N1CCC[C@](c2ccccc2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C1 ZINC000040954341 563160474 /nfs/dbraw/zinc/16/04/74/563160474.db2.gz CQRATEQQEZFVNL-QHCPKHFHSA-N 1 0 492.483 3.898 1 0 JHAFRO COc1ccc(-n2ccnc2)cc1C[NH2+]C1CCN(C[C@@H]2Cn3c4c2c(F)ccc4ccc3=O)CC1 ZINC000045196155 563177812 /nfs/dbraw/zinc/17/78/12/563177812.db2.gz HXVIQJZEOORGRD-OAQYLSRUSA-N 1 0 487.579 3.686 1 0 JHAFRO COc1cc(F)c2ncc(Cl)c(CCN3CCC([NH2+]Cc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000045201024 563177935 /nfs/dbraw/zinc/17/79/35/563177935.db2.gz RZJVKVMPXYDGFR-UHFFFAOYSA-N 1 0 499.974 3.559 1 0 JHAFRO C[N@H+](CCCCOc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049013938 563197068 /nfs/dbraw/zinc/19/70/68/563197068.db2.gz MPIPLJYABZVBNT-QFIPXVFZSA-N 1 0 495.368 3.998 1 0 JHAFRO CNC(=O)Cn1c2ccccc2n(C2CC[NH+](Cc3ccc(OC)c4ccccc34)CC2)c1=O ZINC000049033568 563198206 /nfs/dbraw/zinc/19/82/06/563198206.db2.gz QHRDUVAHHMAWAI-UHFFFAOYSA-N 1 0 458.562 3.548 1 0 JHAFRO COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNC(=S)[C@H](C)[NH3+])c1 ZINC000049089738 563202028 /nfs/dbraw/zinc/20/20/28/563202028.db2.gz HKDKBLKIWFYBEF-AWEZNQCLSA-N 1 0 491.539 3.594 1 0 JHAFRO O=C(Cn1c(=O)c2cc(OCCC[NH+]3CCCCC3)ccc2nc1-c1ccccc1)NCC1CC1 ZINC000058581991 563207785 /nfs/dbraw/zinc/20/77/85/563207785.db2.gz VHWOUBBSAQAJCE-UHFFFAOYSA-N 1 0 474.605 3.845 1 0 JHAFRO COc1ccc(-c2cc(NC=O)c3ncc(-c4cccc(C(=O)NCC[NH+](C)C)c4)n3c2)c(OC)c1 ZINC000061907135 563210554 /nfs/dbraw/zinc/21/05/54/563210554.db2.gz XSMSTHHJLFDYBP-UHFFFAOYSA-N 1 0 487.560 3.545 3 0 JHAFRO O=c1nc2[nH]c3ccc(OCCCc4nnnn4C4CC[NH+](CC5CCCCC5)CC4)cc3cc-2[nH]1 ZINC000001540054 562920772 /nfs/dbraw/zinc/92/07/72/562920772.db2.gz DNOXRPOCJDMZHY-UHFFFAOYSA-N 1 0 490.612 3.620 1 0 JHAFRO O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CCN(S(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000003581069 562927191 /nfs/dbraw/zinc/92/71/91/562927191.db2.gz ZLAKCKVFSRSENR-UHFFFAOYSA-N 1 0 499.036 3.638 1 0 in-vivo JHAFRO COc1ccc(OCCC[N@@H+]2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1 ZINC000004392957 562933278 /nfs/dbraw/zinc/93/32/78/562933278.db2.gz WHYMKNOBMLCARB-HXUWFJFHSA-N 1 0 454.567 3.644 1 0 JHAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cnn(-c2ncc3c(n2)-c2ccc(OC)cc2CC3)c1C1CC1 ZINC000012130178 562959277 /nfs/dbraw/zinc/95/92/77/562959277.db2.gz AZMWBGQGKRRJNK-FQEVSTJZSA-N 1 0 472.593 3.528 1 0 JHAFRO C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc(F)c(C(N)=[NH2+])c1 ZINC000013442396 562963601 /nfs/dbraw/zinc/96/36/01/562963601.db2.gz RUHPHRRRXKVZFX-FYJGNVAPSA-N 1 0 470.501 3.763 1 0 JHAFRO C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cccc(C(N)=[NH2+])c1 ZINC000013442380 562963618 /nfs/dbraw/zinc/96/36/18/562963618.db2.gz ZABMZZGTXQGHII-FYJGNVAPSA-N 1 0 470.501 3.763 1 0 JHAFRO NC(=[NH2+])c1ccc(CNC(=O)Cn2c(=O)c(Nc3ccccc3)nc(Cl)c2-c2ccccc2)cc1 ZINC000013526926 562971588 /nfs/dbraw/zinc/97/15/88/562971588.db2.gz OXNGDCXXOBGZNA-UHFFFAOYSA-N 1 0 486.963 3.908 1 0 JHAFRO COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H]([NH3+])CC(C)C)c2=O)c1F ZINC000013580588 562975750 /nfs/dbraw/zinc/97/57/50/562975750.db2.gz MAXNMKDHPDZTAV-INIZCTEOSA-N 1 0 475.511 3.833 1 0 JHAFRO [NH3+]Cc1ccccc1NC(=O)CN1CCCC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O ZINC000013588651 562977671 /nfs/dbraw/zinc/97/76/71/562977671.db2.gz UXHIDRCQIZSUSM-RUZDIDTESA-N 1 0 470.573 3.562 1 0 JHAFRO Cc1ccc(-c2ccc(C(=O)N[C@@H]3CCCCN(CC(=O)Nc4cccc(C[NH3+])c4)C3=O)cc2)cc1 ZINC000013588671 562977740 /nfs/dbraw/zinc/97/77/40/562977740.db2.gz LAUMXWXWFPYGQQ-AREMUKBSSA-N 1 0 484.600 3.870 1 0 JHAFRO CC(=O)c1c(C)c2cnc(Nc3ccc(N4C[C@@H](C)[NH2+][C@H](C)C4)cn3)nc2n(C2CCCC2)c1=O ZINC000013641680 562980252 /nfs/dbraw/zinc/98/02/52/562980252.db2.gz PIIDNGITKPNUBR-HZPDHXFCSA-N 1 0 475.597 3.743 1 0 JHAFRO COc1cccc2cc(C(=O)NCCCC[NH+]3CCN(c4cccc5nccnc54)CC3)oc21 ZINC000013679081 562983996 /nfs/dbraw/zinc/98/39/96/562983996.db2.gz DTQBVMPAFWTCFE-UHFFFAOYSA-N 1 0 459.550 3.717 1 0 JHAFRO Cc1ccc(S(=O)(=O)NCCCC[NH+]2CCN(c3cccc(NC(=O)C(C)(C)C)c3)CC2)cc1 ZINC000013703843 562984673 /nfs/dbraw/zinc/98/46/73/562984673.db2.gz UGLRCQJFRDUWNZ-UHFFFAOYSA-N 1 0 486.682 3.860 1 0 JHAFRO COc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC[NH+](C)C)C2=O)c1 ZINC000013732708 562985518 /nfs/dbraw/zinc/98/55/18/562985518.db2.gz HJQWPSHCCQIVGY-VWLOTQADSA-N 1 0 471.561 3.589 1 0 JHAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1CNC(=S)Nc1ccccc1 ZINC000013863372 563003374 /nfs/dbraw/zinc/00/33/74/563003374.db2.gz DDDVGFDKIJEQJS-OZXSUGGESA-N 1 0 488.657 3.819 1 0 JHAFRO CS(=O)(=O)Nc1ccccc1N1CC[NH+](CCCCCC(=O)N[C@@H]2CCCc3ccccc32)CC1 ZINC000014976021 563010391 /nfs/dbraw/zinc/01/03/91/563010391.db2.gz PUVLRPJSGDJKOF-XMMPIXPASA-N 1 0 498.693 3.934 1 0 JHAFRO COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(C)c[nH]3)cc2Br)cc1OC ZINC000026015023 563021794 /nfs/dbraw/zinc/02/17/94/563021794.db2.gz ULEVZZLJFVSWGE-SFHVURJKSA-N 1 0 490.398 3.737 1 0 JHAFRO [NH3+]CCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCCc1c[nH]c2ccccc12 ZINC000026144637 563022264 /nfs/dbraw/zinc/02/22/64/563022264.db2.gz NRTXUUJLLCMDIZ-VWLOTQADSA-N 1 0 475.593 3.774 1 0 JHAFRO NC(=[NH2+])Nc1ccc(CNC(=O)N2CCN(C(=O)N(Cc3ccccc3)Cc3ccccc3)CC2)cc1 ZINC000026391086 563027168 /nfs/dbraw/zinc/02/71/68/563027168.db2.gz DWDIHSGNDZCADH-UHFFFAOYSA-N 1 0 499.619 3.642 1 0 JHAFRO NC(=[NH2+])c1cccc(CN2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)c(Cl)cc4c3)C2=O)c1 ZINC000026653322 563032253 /nfs/dbraw/zinc/03/22/53/563032253.db2.gz FFYPRGNZWNKJFT-FQEVSTJZSA-N 1 0 491.400 3.510 1 0 JHAFRO COc1cc(/C=C\c2ccc(OC)c(NC(=O)[C@H]([NH3+])Cc3ccc(O)cc3)c2)cc2c1OCO2 ZINC000027624313 563047325 /nfs/dbraw/zinc/04/73/25/563047325.db2.gz OUUBTOPYBFYWPN-HZQHCPKGSA-N 1 0 462.502 3.817 1 0 JHAFRO CCC(=O)OCC1(N(C(=O)CC)c2ccccc2)CC[NH+](CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000028022336 563055342 /nfs/dbraw/zinc/05/53/42/563055342.db2.gz XIRMYCCTLBAAOI-UHFFFAOYSA-N 1 0 491.588 3.514 1 0 JHAFRO NC(=[NH2+])c1cccc(NC(=O)Nc2cccc(S(=O)(=O)NCc3c(F)ccc(F)c3F)c2)c1 ZINC000028106585 563056221 /nfs/dbraw/zinc/05/62/21/563056221.db2.gz UPADLSKIQNSSDO-UHFFFAOYSA-N 1 0 477.468 3.510 1 0 JHAFRO CC(=O)N1C[C@@H]2C(=NO[C@H]2CN2CC[NH+](CCC/C=C/c3ccccc3)CC2)c2ccccc21 ZINC000028116712 563056689 /nfs/dbraw/zinc/05/66/89/563056689.db2.gz SNBRKKJCZXXNNL-MRGGPSPGSA-N 1 0 458.606 3.883 1 0 JHAFRO [NH3+][C@@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@H](c1ccccc1F)CO2)c1ccccc1 ZINC000028128421 563057096 /nfs/dbraw/zinc/05/70/96/563057096.db2.gz SZPPHNMVCBJCRW-VXKWHMMOSA-N 1 0 461.468 3.637 1 0 JHAFRO O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC[C@H]1CCC[N@@H+]1Cc1ccc(Cl)cc1 ZINC000028392637 563063715 /nfs/dbraw/zinc/06/37/15/563063715.db2.gz XAFZUHZKNKPLQG-LJQANCHMSA-N 1 0 453.892 3.869 1 0 JHAFRO COc1ccc(NCc2ccccn2)c(C(=O)NC2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000028525946 563067706 /nfs/dbraw/zinc/06/77/06/563067706.db2.gz LZUCGDNCEWQATQ-UHFFFAOYSA-N 1 0 474.561 3.825 1 0 JHAFRO COc1ccc(NCc2c[nH]cn2)c(C(=O)NC2CC[NH+](Cc3ccc4ncccc4c3)CC2)c1 ZINC000028525803 563067767 /nfs/dbraw/zinc/06/77/67/563067767.db2.gz DKZLAZLZOMKUAS-UHFFFAOYSA-N 1 0 470.577 3.973 1 0 JHAFRO C[N@@H+]1CCC[C@@H](C(=O)NCCCNc2nccc(OCc3ccc(Cl)cc3Cl)n2)C1 ZINC000028565993 563069555 /nfs/dbraw/zinc/06/95/55/563069555.db2.gz AZHLRQZEGDQSJG-OAHLLOKOSA-N 1 0 452.386 3.622 1 0 JHAFRO COc1ccc2nccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(c3)OCCCO5)C4)c2n1 ZINC000028817432 563079769 /nfs/dbraw/zinc/07/97/69/563079769.db2.gz AMUQZFRESNCNMK-IBGZPJMESA-N 1 0 457.534 3.633 1 0 JHAFRO CN1CCOc2cc(-c3oc4ncnc(NCCN5CC[NH2+]CC5)c4c3-c3ccccc3)ccc21 ZINC000028879257 563084642 /nfs/dbraw/zinc/08/46/42/563084642.db2.gz SWTRMCZKDHCOOZ-UHFFFAOYSA-N 1 0 470.577 3.703 1 0 JHAFRO Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6COCC[NH2+]6)c45)ccc32)c1 ZINC000028901118 563086084 /nfs/dbraw/zinc/08/60/84/563086084.db2.gz VLYYUZFBTALINK-QHCPKHFHSA-N 1 0 487.539 3.515 1 0 JHAFRO CCCN1C(=O)COc2ccc(CN3CC[NH+](CCOc4cccc5nc(C)ccc54)CC3)cc21 ZINC000028954162 563088123 /nfs/dbraw/zinc/08/81/23/563088123.db2.gz VIFANYIGAFDRKU-UHFFFAOYSA-N 1 0 474.605 3.875 1 0 JHAFRO CC(C)[N@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3Cn3cnnc3)CC2)C1 ZINC000028959656 563088857 /nfs/dbraw/zinc/08/88/57/563088857.db2.gz MTQJRLOYMGLQTO-LOSJGSFVSA-N 1 0 493.055 3.752 1 0 JHAFRO COc1cc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)ccc1C[NH+](C)C ZINC000029041706 563091796 /nfs/dbraw/zinc/09/17/96/563091796.db2.gz GIBQHQPXEUZCCB-UHFFFAOYSA-N 1 0 490.564 3.935 1 0 JHAFRO C[NH2+]Cc1ccc(-c2ccc(OC[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)cc2)cc1 ZINC000029047481 563092624 /nfs/dbraw/zinc/09/26/24/563092624.db2.gz OMINASKMSNCOJO-VWLOTQADSA-N 1 0 450.489 3.910 1 0 JHAFRO O=C(CNC(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CC[N@@H+](Cc2ccc(OC(F)(F)F)cc2)C1 ZINC000029125470 563094717 /nfs/dbraw/zinc/09/47/17/563094717.db2.gz KAGIMYDFRQOWJK-QGZVFWFLSA-N 1 0 489.416 3.725 1 0 JHAFRO O=S(=O)(c1ccccc1Cl)N1CCC([NH+]2CCC(O)(c3ccc(F)cc3)CC2)CC1 ZINC000029125881 563095004 /nfs/dbraw/zinc/09/50/04/563095004.db2.gz PVBJUPPSODEUOO-UHFFFAOYSA-N 1 0 452.979 3.616 1 0 JHAFRO COc1ccc([C@H](c2cccs2)c2ccc(OC[C@@H](O)CN3CC[NH+](C)CC3)cc2)cc1 ZINC000029130297 563096938 /nfs/dbraw/zinc/09/69/38/563096938.db2.gz ARDUZGNKOIJBPK-NVQXNPDNSA-N 1 0 452.620 3.924 1 0 JHAFRO CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CN1CCc2ccc(O)cc2C1 ZINC000029134098 563097639 /nfs/dbraw/zinc/09/76/39/563097639.db2.gz SRJPDZMYWFGHHW-PLVCOEKASA-N 1 0 479.665 3.896 1 0 JHAFRO C[NH2+][C@H](C)CCCC[C@@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)N1CCCCC1 ZINC000029569021 563107668 /nfs/dbraw/zinc/10/76/68/563107668.db2.gz SOYZYYKXBLBUDR-NFBKMPQASA-N 1 0 488.698 3.734 1 0 JHAFRO CO[C@@H]1C=C[C@@]23c4cc5c(cc4C[N@@H+](C[C@H]2OC(=O)c2ccc(Br)cc2)[C@H]3C1)OCO5 ZINC000032222368 563109722 /nfs/dbraw/zinc/10/97/22/563109722.db2.gz LZUXXOMZJRJWRV-TYVKFHQSSA-N 1 0 484.346 3.814 1 0 JHAFRO COc1cc(/C=C\c2ccc(OC)c(NC(=O)[C@H](C)[C@@H](OC)[C@@H]3CCC[NH2+]3)c2)cc2c1OCO2 ZINC000034638533 563114343 /nfs/dbraw/zinc/11/43/43/563114343.db2.gz ZAQKNZBWFCEPTK-BIXCQQDXSA-N 1 0 468.550 3.945 1 0 JHAFRO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CC[NH+](C)CC1 ZINC000034800024 563115127 /nfs/dbraw/zinc/11/51/27/563115127.db2.gz XRUQVQJWTQESAB-UHFFFAOYSA-N 1 0 486.979 3.556 1 0 JHAFRO COc1cccc2c1CC[C@@H]1C[N@H+](CCCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]21 ZINC000034800974 563115480 /nfs/dbraw/zinc/11/54/80/563115480.db2.gz JSVIAXKQDMQOAP-OXQOHEQNSA-N 1 0 461.587 3.965 1 0 JHAFRO NC(=[NH2+])c1ccc2[nH]c(-c3cccc(-c4cc(CNC(=O)N5CCOCC5)ccc4O)c3O)cc2c1 ZINC000034804698 563116507 /nfs/dbraw/zinc/11/65/07/563116507.db2.gz BOUMHCYUMRQJGX-UHFFFAOYSA-N 1 0 485.544 3.739 1 0 JHAFRO C[C@@H]1CN(Cc2ccc(-n3ccnc3C(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)C[C@H](C)[NH2+]1 ZINC000034884948 563117256 /nfs/dbraw/zinc/11/72/56/563117256.db2.gz BKNPWPRZETXJRA-OYRHEFFESA-N 1 0 490.627 3.910 1 0 JHAFRO COc1ccc2ncc(F)c(CCN3CC[C@@H](C[NH2+]Cc4cc(C)c5c(c4)OCCO5)C3)c2n1 ZINC000035921625 563121176 /nfs/dbraw/zinc/12/11/76/563121176.db2.gz JWLXHUMOWOLHDD-SFHVURJKSA-N 1 0 466.557 3.511 1 0 JHAFRO COC(=O)c1c(=O)n(C)c2ccc(Cl)cc2c1NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000036126656 563122506 /nfs/dbraw/zinc/12/25/06/563122506.db2.gz LAIJWJGRMZCXLT-UHFFFAOYSA-N 1 0 483.952 3.784 1 0 JHAFRO COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5Cl)[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000036221596 563124401 /nfs/dbraw/zinc/12/44/01/563124401.db2.gz CEMNPQJBUQZWJA-LDHJJSPKSA-N 1 0 478.976 3.539 1 0 JHAFRO COc1ccc(NC(C)=O)c(OC[C@@H](O)C[NH+]2CCC3(Cc4cc(Cl)ccc4O3)CC2)c1 ZINC000038734510 563135337 /nfs/dbraw/zinc/13/53/37/563135337.db2.gz QWHNOQNYFNTBJI-IBGZPJMESA-N 1 0 460.958 3.516 1 0 JHAFRO C[C@H]([NH3+])C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2-c2nc(-c3ccccc3)no2)c1 ZINC000040394676 563138883 /nfs/dbraw/zinc/13/88/83/563138883.db2.gz QUNLUZWDNSOFBR-ZDUSSCGKSA-N 1 0 456.428 3.572 1 0 JHAFRO [NH2+]=C(c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCOCC1 ZINC000040395336 563139103 /nfs/dbraw/zinc/13/91/03/563139103.db2.gz QMOSZWRBPWANLR-UHFFFAOYSA-N 1 0 463.925 3.897 1 0 JHAFRO Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000042835763 563162805 /nfs/dbraw/zinc/16/28/05/563162805.db2.gz BANOAHCDQRCVAB-KZNIJNHCSA-N 1 0 454.570 3.992 1 0 JHAFRO COc1ccc2ncc(F)c(CCN3CCC([NH2+]Cc4cc(C)c5c(c4)OCCO5)CC3)c2n1 ZINC000045192259 563176179 /nfs/dbraw/zinc/17/61/79/563176179.db2.gz WQROSOFVJUCTMR-UHFFFAOYSA-N 1 0 466.557 3.654 1 0 JHAFRO COc1ccccc1N1CC[NH+](CCCCN2C(=O)c3cccc4c(N)ccc(c43)C2=O)CC1 ZINC000045300252 563185475 /nfs/dbraw/zinc/18/54/75/563185475.db2.gz HUDZJSDQTAGUIZ-UHFFFAOYSA-N 1 0 458.562 3.629 1 0 JHAFRO COc1cccc([C@]2(O)CCCC[C@H]2C[N@H+](C)CCNC(=O)c2cc(Cl)c(N)cc2OC)c1 ZINC000045316246 563187449 /nfs/dbraw/zinc/18/74/49/563187449.db2.gz OHGAQBAXUOYIOB-AVRWGWEMSA-N 1 0 476.017 3.679 1 0 JHAFRO CN(C(=O)[C@@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc21)C1CC[NH+](C)CC1 ZINC000049785657 563203818 /nfs/dbraw/zinc/20/38/18/563203818.db2.gz LAEJWODXALUNNC-HXUWFJFHSA-N 1 0 481.540 3.551 1 0 JHAFRO C[C@H]1CCCC[N@@H+]1CCCNc1ncc(C(=O)NC[C@H]2CCCO2)c(NCCc2ccccc2)n1 ZINC000058487641 563206587 /nfs/dbraw/zinc/20/65/87/563206587.db2.gz OBFLKUHVJKMSEP-JTHBVZDNSA-N 1 0 480.657 3.716 1 0 JHAFRO CC[NH+](CC)CCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1 ZINC000058583921 563208009 /nfs/dbraw/zinc/20/80/09/563208009.db2.gz UZEYHMNGZATXAP-UHFFFAOYSA-N 1 0 462.594 3.700 1 0 JHAFRO Cc1nonc1-c1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000058590443 563208050 /nfs/dbraw/zinc/20/80/50/563208050.db2.gz JJYWXVYGBJSRKA-SANMLTNESA-N 1 0 484.608 3.729 1 0 JHAFRO COc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1NC1CC[NH+](C)CC1 ZINC000058599272 563208340 /nfs/dbraw/zinc/20/83/40/563208340.db2.gz XUOLVBAGYYFZBE-UHFFFAOYSA-N 1 0 454.390 3.765 1 0 JHAFRO CC[NH2+][C@H]1CN(c2nc(N3CCCc4ccccc43)nc(N3CCCc4ccccc43)n2)CCO1 ZINC000058599322 563208345 /nfs/dbraw/zinc/20/83/45/563208345.db2.gz JTQQWYLQVQHGSU-XMMPIXPASA-N 1 0 471.609 3.812 1 0 JHAFRO C[C@H](c1ccc(C=O)cc1)[C@H]1N2[C@H]3C=C[C@@]14CC[C@H]1C[C@@H]5C[C@@H](O)C6(CCCC6)[C@@H]5[NH2+][C@H]1[C@@H]4[C@]32O ZINC000085547677 291514815 /nfs/dbraw/zinc/51/48/15/291514815.db2.gz OJUUBNUQDFUPFZ-LKEZAOJHSA-N 1 0 474.645 3.612 1 0 biogenic,in-vitro JHAFRO COc1cccc2c1CCC(=O)N2CCC[NH+]1CCN(c2cccc(Br)c2)CC1 ZINC000000605837 562918743 /nfs/dbraw/zinc/91/87/43/562918743.db2.gz ZLFSJZQRBZJERP-UHFFFAOYSA-N 1 0 458.400 3.949 1 0 JHAFRO Cc1nc(-c2cccc(C(N)=[NH2+])c2)c(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)s1 ZINC000002006266 562924475 /nfs/dbraw/zinc/92/44/75/562924475.db2.gz CEPPRMSISLCFFG-UHFFFAOYSA-N 1 0 491.598 3.969 1 0 JHAFRO NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCCC2)c1 ZINC000003834153 562929657 /nfs/dbraw/zinc/92/96/57/562929657.db2.gz BMBUOWWYVODQOG-VWLOTQADSA-N 1 0 492.645 3.806 1 0 JHAFRO CCc1cc(NC(=O)NC[C@@H]2CCC[N@H+](CCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 ZINC000003948532 562930533 /nfs/dbraw/zinc/93/05/33/562930533.db2.gz QYWRKBXZKYKQSY-FQEVSTJZSA-N 1 0 465.577 3.655 1 0 JHAFRO CC[C@]1(C2CC[NH+](Cc3ccc(C)s3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O ZINC000012025674 562958603 /nfs/dbraw/zinc/95/86/03/562958603.db2.gz NJHAXDGJFZQSOI-KBMIEXCESA-N 1 0 469.607 3.809 1 0 JHAFRO NC(=[NH2+])c1cccc(/C=C(\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccccn2)c1 ZINC000013442372 562963609 /nfs/dbraw/zinc/96/36/09/562963609.db2.gz SWCHCRTXRPZXCR-QJOMJCCJSA-N 1 0 497.580 3.859 1 0 JHAFRO C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1ccc(F)c(C(N)=[NH2+])c1 ZINC000013442398 562963660 /nfs/dbraw/zinc/96/36/60/562963660.db2.gz FSFZSFZZZFLISO-CIAFOILYSA-N 1 0 488.491 3.902 1 0 JHAFRO Cn1nncc1-c1ccc2c(c1)c(C1CC[NH+](CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 ZINC000013493010 562970041 /nfs/dbraw/zinc/97/00/41/562970041.db2.gz VHHAXHJBNHCDMA-UHFFFAOYSA-N 1 0 487.583 3.770 1 0 JHAFRO COc1cc(/C=C\c2ccc(OC)c(NC(=O)[C@@H]([NH3+])Cc3ccc(O)cc3)c2)cc2c1OCO2 ZINC000013493215 562970233 /nfs/dbraw/zinc/97/02/33/562970233.db2.gz OUUBTOPYBFYWPN-XQQSMPNESA-N 1 0 462.502 3.817 1 0 JHAFRO [NH3+]CCc1ccc(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1 ZINC000013588650 562977684 /nfs/dbraw/zinc/97/76/84/562977684.db2.gz JFFLEUYUTKHSNP-SANMLTNESA-N 1 0 484.600 3.604 1 0 JHAFRO O=C(CN1CCCC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O)Nc1ccc2c(c1)C[NH2+]CC2 ZINC000013588661 562977690 /nfs/dbraw/zinc/97/76/90/562977690.db2.gz YNPBWLSOCRZJEA-HHHXNRCGSA-N 1 0 496.611 3.749 1 0 JHAFRO CC(C)([NH3+])C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CSc3ccccc32)CC1 ZINC000013687591 562984617 /nfs/dbraw/zinc/98/46/17/562984617.db2.gz CKPOYNJDDDXSLD-JOCHJYFZSA-N 1 0 465.663 3.898 1 0 JHAFRO O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)c2ccccc2)C[C@@H]1C[NH+]1CCCC1 ZINC000013832116 562999529 /nfs/dbraw/zinc/99/95/29/562999529.db2.gz KYKWNOPPMREIAM-FQEVSTJZSA-N 1 0 460.405 3.985 1 0 JHAFRO NC(=[NH2+])c1ccc2[nH]cc(CC(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cc3Cl)c2c1 ZINC000013835122 563001251 /nfs/dbraw/zinc/00/12/51/563001251.db2.gz PBYBUQXLDCNOOO-UHFFFAOYSA-N 1 0 481.965 3.601 1 0 JHAFRO Nc1ccc(C[NH+]2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)cc1F ZINC000013835853 563001530 /nfs/dbraw/zinc/00/15/30/563001530.db2.gz MGYXHBLZZIWHEY-CLOONOSVSA-N 1 0 461.528 3.812 1 0 JHAFRO CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(C[NH+]2CCC(CO)CC2)c1 ZINC000014974837 563010100 /nfs/dbraw/zinc/01/01/00/563010100.db2.gz PZKUKEXLWRXYIR-UHFFFAOYSA-N 1 0 484.984 3.762 1 0 JHAFRO O=C(NCCCN1CCC([NH+]2CCCCC2)CC1)C1=Cc2cc(Br)ccc2OC1 ZINC000015786382 563011691 /nfs/dbraw/zinc/01/16/91/563011691.db2.gz SNLLGJBMDQWSKR-UHFFFAOYSA-N 1 0 462.432 3.682 1 0 JHAFRO O=c1[nH]ccc2c(OC[C@@H](O)CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cccc12 ZINC000022934116 563018663 /nfs/dbraw/zinc/01/86/63/563018663.db2.gz AFNCJMSWYZEURT-DEOSSOPVSA-N 1 0 469.585 3.675 1 0 JHAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(C)c(Br)[nH]3)cc2)cc1OC ZINC000026019989 563021963 /nfs/dbraw/zinc/02/19/63/563021963.db2.gz GCZOJYSLSKVFNN-GOSISDBHSA-N 1 0 490.398 3.737 1 0 JHAFRO CCOC(=O)C1=C(COC[C@](C)(O)C[NH3+])NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000026479063 563028259 /nfs/dbraw/zinc/02/82/59/563028259.db2.gz CPOJOHOXFOAJAM-FNSGMJLWSA-N 1 0 487.380 3.511 1 0 JHAFRO C[N@@H+](CC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1)CC1CC1 ZINC000026497635 563028838 /nfs/dbraw/zinc/02/88/38/563028838.db2.gz XSWFFHVTFUIWOV-UHFFFAOYSA-N 1 0 458.603 3.876 1 0 JHAFRO CN(C(=O)[C@H](Cc1ccc(C[NH3+])cc1)NS(=O)(=O)c1ccc(-c2ccccn2)s1)C1CCCC1 ZINC000026574153 563030223 /nfs/dbraw/zinc/03/02/23/563030223.db2.gz RCMHRGWARAZPMG-QFIPXVFZSA-N 1 0 498.674 3.559 1 0 JHAFRO NC(=[NH2+])c1cccc(C[C@@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N2CCCCCCC2)c1 ZINC000026845026 563037042 /nfs/dbraw/zinc/03/70/42/563037042.db2.gz BMBUOWWYVODQOG-RUZDIDTESA-N 1 0 492.645 3.806 1 0 JHAFRO O=C1NC(=O)[C@H](Cc2ccc(N3CCC([NH2+]C[C@H](O)c4cccc(Cl)c4)CC3)cc2)S1 ZINC000027856001 563052036 /nfs/dbraw/zinc/05/20/36/563052036.db2.gz WDFPMDURAIDMJI-SFTDATJTSA-N 1 0 459.999 3.526 1 0 JHAFRO CN(C(=O)CNC(=O)[C@@H]([NH3+])Cc1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1Cl ZINC000027862312 563052160 /nfs/dbraw/zinc/05/21/60/563052160.db2.gz AQLNUGXATVURJG-NRFANRHFSA-N 1 0 484.383 3.873 1 0 JHAFRO Clc1ccc(Cc2nc(N3CC[NH2+]CC3)nc(N3CCN(c4ccc(Cl)cc4)CC3)n2)cc1 ZINC000028006465 563054608 /nfs/dbraw/zinc/05/46/08/563054608.db2.gz IBJNQWQCIJGGKJ-UHFFFAOYSA-N 1 0 484.435 3.505 1 0 JHAFRO COc1ccc2[nH]cc(CC[N@H+](C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c2c1 ZINC000028022314 563055366 /nfs/dbraw/zinc/05/53/66/563055366.db2.gz GBJRLNDXJCITPN-UHFFFAOYSA-N 1 0 465.594 3.686 1 0 JHAFRO CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1cccc(-c2ccccc2)[n+]1C ZINC000028092657 563055679 /nfs/dbraw/zinc/05/56/79/563055679.db2.gz UTDLAUHXBJTIEO-SHHOIMCASA-N 1 0 458.632 3.558 1 0 JHAFRO COCC(=O)Nc1cccc(-c2nc3c(ncnc3N3C[C@@H]4CC[N@H+](Cc5ccccc5)[C@@H]4C3)o2)c1 ZINC000028097117 563055888 /nfs/dbraw/zinc/05/58/88/563055888.db2.gz UUDXMIIAUDPHHM-RBBKRZOGSA-N 1 0 484.560 3.580 1 0 JHAFRO [NH3+][C@@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@@H](c1ccccc1F)CO2)c1ccccc1 ZINC000028128434 563057118 /nfs/dbraw/zinc/05/71/18/563057118.db2.gz SZPPHNMVCBJCRW-FCHUYYIVSA-N 1 0 461.468 3.637 1 0 JHAFRO [NH3+][C@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@H](c1ccccc1F)CO2)c1ccccc1 ZINC000028128427 563057129 /nfs/dbraw/zinc/05/71/29/563057129.db2.gz SZPPHNMVCBJCRW-YADHBBJMSA-N 1 0 461.468 3.637 1 0 JHAFRO CCc1cc(NC(=O)NC[C@@H]2CCC[N@H+](CCc3cccc(F)c3)C2)cc(-c2nnnn2C)c1 ZINC000028332793 563059741 /nfs/dbraw/zinc/05/97/41/563059741.db2.gz PTGXYVLEQVKKRQ-FQEVSTJZSA-N 1 0 465.577 3.655 1 0 JHAFRO CCc1cc(NC(=O)N[C@@H]2CCC[N@H+](CCCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 ZINC000028341497 563060450 /nfs/dbraw/zinc/06/04/50/563060450.db2.gz YWAOFPGSUKFCJO-JOCHJYFZSA-N 1 0 465.577 3.797 1 0 JHAFRO COc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CC[N@H+](C)C4)C3)s2)c(C)c1 ZINC000028459448 563064405 /nfs/dbraw/zinc/06/44/05/563064405.db2.gz IFEYOUAEYYSZDQ-MOPGFXCFSA-N 1 0 470.639 3.634 1 0 JHAFRO OCC[N@@H+]1CCCC[C@H]1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc21 ZINC000028527513 563068186 /nfs/dbraw/zinc/06/81/86/563068186.db2.gz ZKPKJBOKOMILAA-IBGZPJMESA-N 1 0 481.988 3.697 1 0 JHAFRO CCN(CC)C(=O)NCCCC[NH+]1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1 ZINC000028572071 563071200 /nfs/dbraw/zinc/07/12/00/563071200.db2.gz ZRMVCTOEWAWOLM-UHFFFAOYSA-N 1 0 458.573 3.747 1 0 JHAFRO Nc1cc(N2CC[N@@H+]3[C@@H](COc4ccc5[nH]ccc5c4)CCC[C@H]3C2)nc2nc(-c3ccco3)nn21 ZINC000028635719 563071736 /nfs/dbraw/zinc/07/17/36/563071736.db2.gz PQULNQNPBSSWGR-RBUKOAKNSA-N 1 0 484.564 3.570 1 0 JHAFRO O=C(c1ccc(F)cc1)N1CCN(c2ccc(OC3CC[NH+](C4CCC4)CC3)cc2)C(=O)C1 ZINC000028870364 563084158 /nfs/dbraw/zinc/08/41/58/563084158.db2.gz DDVMREFOLKDBER-UHFFFAOYSA-N 1 0 451.542 3.710 1 0 JHAFRO COc1ccc([C@@H](c2cccs2)c2ccc(OC[C@@H](O)C[NH2+]CCCN3CCOCC3)cc2)cc1 ZINC000029130391 563096999 /nfs/dbraw/zinc/09/69/99/563096999.db2.gz BFPQFNGSWKFGBF-RBJSKKJNSA-N 1 0 496.673 3.989 1 0 JHAFRO NC(=[NH2+])c1cccc(/C=C(\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccncc2)c1 ZINC000029323844 563100306 /nfs/dbraw/zinc/10/03/06/563100306.db2.gz KMICBHRNAPQCQU-ULJHMMPZSA-N 1 0 497.580 3.859 1 0 JHAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CNC1(c2cccc(C(C)(C)C)c2)CC[NH2+]CC1 ZINC000034443460 563113682 /nfs/dbraw/zinc/11/36/82/563113682.db2.gz PVEXNAJZUOXCQE-LOSJGSFVSA-N 1 0 473.608 3.539 1 0 JHAFRO O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+]CCSCCC[NH2+]CCc1cccc(Cl)c1)ccc2[O-] ZINC000034946656 563117557 /nfs/dbraw/zinc/11/75/57/563117557.db2.gz HZLLPPSEGLYDSB-IBGZPJMESA-N 1 0 482.071 3.527 1 0 JHAFRO O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+]CCCSCC[NH2+]CCc1ccccc1Cl)ccc2[O-] ZINC000034946452 563117587 /nfs/dbraw/zinc/11/75/87/563117587.db2.gz GVHLBPYEIBTYRR-IBGZPJMESA-N 1 0 482.071 3.527 1 0 JHAFRO CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[S@@]1=O ZINC000035821825 563120588 /nfs/dbraw/zinc/12/05/88/563120588.db2.gz UDCUABBHLILTLQ-CRZWEDKLSA-N 1 0 498.689 3.712 1 0 JHAFRO COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccccc5C)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000036221945 563124470 /nfs/dbraw/zinc/12/44/70/563124470.db2.gz HKFWFMQRXDJWRR-APKKWQIUSA-N 1 0 498.623 3.974 1 0 JHAFRO CC(=O)Nc1ccc2c(c1)[C@H]([NH+]1CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC1)CC2 ZINC000036351753 563127072 /nfs/dbraw/zinc/12/70/72/563127072.db2.gz PHWDAICGTWFRGW-JOCHJYFZSA-N 1 0 463.509 3.772 1 0 JHAFRO COc1ccc([C@]2(O)CCCC[C@H]2[NH+]2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)cc1 ZINC000038147495 563131829 /nfs/dbraw/zinc/13/18/29/563131829.db2.gz ZYEFPZVKGCDVEY-CLCZQPDDSA-N 1 0 452.570 3.960 1 0 JHAFRO CN(C(=O)c1cc2n(n1)CCN(CCc1ccc(C[NH+]3CCCCC3)cc1)C2=O)c1ccc(F)cc1 ZINC000038149872 563132299 /nfs/dbraw/zinc/13/22/99/563132299.db2.gz CGLCAAPOXYFZGX-UHFFFAOYSA-N 1 0 489.595 3.983 1 0 JHAFRO Fc1ccc2ncc(Cl)c(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000038945661 563135893 /nfs/dbraw/zinc/13/58/93/563135893.db2.gz ZJPXXEQVNKVPFB-UHFFFAOYSA-N 1 0 456.949 3.990 1 0 JHAFRO Cc1c(NC(=O)c2ccccc2Cl)n[nH]c1C(=O)NCCC1CC[NH+](C2CCN(C)CC2)CC1 ZINC000040422666 563141952 /nfs/dbraw/zinc/14/19/52/563141952.db2.gz MIUCCHAKGXRSPS-UHFFFAOYSA-N 1 0 487.048 3.550 1 0 JHAFRO Cc1nnc(C(C)C)n1C1CC[NH+]([C@H](C)C[C@H](NC(=O)N2CCN(C)CC2)c2ccccc2)CC1 ZINC000040423687 563142532 /nfs/dbraw/zinc/14/25/32/563142532.db2.gz HJYNPOYFJFVNCP-BWKNWUBXSA-N 1 0 481.689 3.824 1 0 JHAFRO Nc1[nH]c(CCCNC(=O)c2cc(Br)c(Br)n2C2CCCC2)c[nH+]1 ZINC000040875451 563152235 /nfs/dbraw/zinc/15/22/35/563152235.db2.gz LLZBFVDOBIDQQR-UHFFFAOYSA-N 1 0 459.186 3.796 1 0 JHAFRO COCCN(C(=O)COc1ccc(Cl)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[C@H]1[NH+](C)C ZINC000040865724 563151033 /nfs/dbraw/zinc/15/10/33/563151033.db2.gz URNXZPMTXANSSI-BWKNWUBXSA-N 1 0 477.001 3.829 1 0 JHAFRO C[NH+]1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(C(N)=O)cc6)ccc54)nc32)CC1 ZINC000040892167 563153264 /nfs/dbraw/zinc/15/32/64/563153264.db2.gz BIERPNNEUDTEFK-UHFFFAOYSA-N 1 0 451.534 3.624 1 0 JHAFRO CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CC[NH+](CC)CC1 ZINC000040934186 563157330 /nfs/dbraw/zinc/15/73/30/563157330.db2.gz YJLRNTMQGICWCX-UHFFFAOYSA-N 1 0 455.509 3.896 1 0 JHAFRO C[N@@H+]1CC[C@H](Oc2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(C(=O)Nc3nccs3)c2)C1 ZINC000043015885 563164531 /nfs/dbraw/zinc/16/45/31/563164531.db2.gz GSAPGLJLCRLUBE-KRWDZBQOSA-N 1 0 473.576 3.674 1 0 JHAFRO C[N@@H+]1CC[C@@H](Oc2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(C(=O)Nc3nccs3)c2)C1 ZINC000043015888 563164605 /nfs/dbraw/zinc/16/46/05/563164605.db2.gz GSAPGLJLCRLUBE-QGZVFWFLSA-N 1 0 473.576 3.674 1 0 JHAFRO O=C(Cc1cc2ccccc2cn1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1 ZINC000043079251 563166987 /nfs/dbraw/zinc/16/69/87/563166987.db2.gz HOIXTVLQWZGFAP-SANMLTNESA-N 1 0 471.557 3.694 1 0 JHAFRO CNC(=O)[C@@H]1Cc2c3ccc(Br)cc3[nH]c2C2(CC[NH+](CCc3ccccc3)CC2)N1 ZINC000045166909 563172883 /nfs/dbraw/zinc/17/28/83/563172883.db2.gz GHGUHIUNZMDWKF-QFIPXVFZSA-N 1 0 481.438 3.725 1 0 JHAFRO O=C(NC1CCC([NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1)c1cc2ccccc2[nH]1 ZINC000045189927 563175435 /nfs/dbraw/zinc/17/54/35/563175435.db2.gz CVAKASGQOSFGJG-UHFFFAOYSA-N 1 0 471.605 3.637 1 0 JHAFRO CNC(=O)c1cnc(N2CCN([C@@H]3CC[N@H+](Cc4ccc(Cl)cc4)[C@@H](C)C3)CC2)c(Cl)c1 ZINC000045254742 563182430 /nfs/dbraw/zinc/18/24/30/563182430.db2.gz JFLKYMMSUKNRQT-LAUBAEHRSA-N 1 0 476.452 3.923 1 0 JHAFRO c1nn(C2CC[NH+](Cc3ccccc3)CC2)c2nc(-c3cccnc3)nc(N3CCOCC3)c12 ZINC000045290023 563184809 /nfs/dbraw/zinc/18/48/09/563184809.db2.gz SMFYFQKNPZPFGE-UHFFFAOYSA-N 1 0 455.566 3.562 1 0 JHAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)C(=O)c4c[nH]c5c4cccc5C)CC3)c2c1 ZINC000045302288 563186220 /nfs/dbraw/zinc/18/62/20/563186220.db2.gz VACJDEIFVNAXDQ-VWLOTQADSA-N 1 0 486.572 3.530 1 0 JHAFRO O=C(c1ccccc1)n1ccc2cc(C[NH2+]C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)ccc21 ZINC000045315075 563187341 /nfs/dbraw/zinc/18/73/41/563187341.db2.gz PVFRBKGUAGZONY-MHZLTWQESA-N 1 0 487.510 3.877 1 0 JHAFRO COc1ccc2ncc(F)c(CCN3C[C@@H](C[NH2+]Cc4ccc5ccccc5c4)[C@H](O)C3)c2n1 ZINC000045321756 563188218 /nfs/dbraw/zinc/18/82/18/563188218.db2.gz MYBRROHDXGDZMF-PXDATVDWSA-N 1 0 460.553 3.556 1 0 JHAFRO COc1ccc(C2=NN(Cc3ccc(CN4CC[NH+](C)CC4)cc3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC ZINC000045350501 563191769 /nfs/dbraw/zinc/19/17/69/563191769.db2.gz RFFLAHIRPVBZBQ-LOSJGSFVSA-N 1 0 488.632 3.780 1 0 JHAFRO CC[NH2+]CCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1 ZINC000049033280 563198233 /nfs/dbraw/zinc/19/82/33/563198233.db2.gz RTTYGSOJLHFJNM-UHFFFAOYSA-N 1 0 475.515 3.529 1 0 JHAFRO O=C1N[C@@]2(CCCc3ccccc32)C(=O)N1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000049114252 563202772 /nfs/dbraw/zinc/20/27/72/563202772.db2.gz NKVHCNUWDQBXDY-RUZDIDTESA-N 1 0 452.986 3.636 1 0 JHAFRO CN(C(=O)[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2ccccc21)C1CC[NH+](C)CC1 ZINC000049785658 563203802 /nfs/dbraw/zinc/20/38/02/563203802.db2.gz LAEJWODXALUNNC-FQEVSTJZSA-N 1 0 481.540 3.551 1 0 JHAFRO [NH3+]CCN1CCN(c2ccc(Nc3ncc4ccn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1 ZINC000053184510 563205128 /nfs/dbraw/zinc/20/51/28/563205128.db2.gz OSTIUWSBIRQLMS-UHFFFAOYSA-N 1 0 463.536 3.582 1 0 JHAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(N(C)C)c2)CCCCC1 ZINC000058538199 563206982 /nfs/dbraw/zinc/20/69/82/563206982.db2.gz WJBYIOPHMFCESO-LOSJGSFVSA-N 1 0 459.581 3.888 1 0 JHAFRO O=c1ccn([C@@H]2C[C@H](F)[C@H](C[NH2+]C(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 ZINC000058550936 563207234 /nfs/dbraw/zinc/20/72/34/563207234.db2.gz YQCHGQGDXXQRSN-GNKBHMEESA-N 1 0 471.532 3.744 1 0 JHAFRO COc1cccc(C[NH+]2CCC(C(=O)N[C@H](c3ccc4c(c3)OCO4)c3ccccn3)CC2)c1 ZINC000061905628 563210342 /nfs/dbraw/zinc/21/03/42/563210342.db2.gz BYALIGMEKWWECW-AREMUKBSSA-N 1 0 459.546 3.937 3 0 JHAFRO COc1ccc([C@H]2Cc3c(cccc3C(F)(F)F)N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000001554589 562921335 /nfs/dbraw/zinc/92/13/35/562921335.db2.gz GZJHZWDNNABIOE-GCJKJVERSA-N 1 0 464.484 3.880 1 0 JHAFRO Cc1oc(-c2ccc(Cl)cc2)nc1C[N@@H+]1CCC[C@H](C(=O)NCCCN2CCCC2=O)C1 ZINC000006577733 562937873 /nfs/dbraw/zinc/93/78/73/562937873.db2.gz XXSVGJLZKRTMFB-IBGZPJMESA-N 1 0 458.990 3.644 3 0 JHAFRO NC(=[NH2+])c1cccc(/C(=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c2ccco2)c1 ZINC000013442364 562963571 /nfs/dbraw/zinc/96/35/71/562963571.db2.gz VBTBTVHTGYPSBX-CJLVFECKSA-N 1 0 486.553 3.948 1 0 JHAFRO Cc1ccc(C(=O)N[C@@H](C)CN2C3=[NH+]C[C@H](C)N3C[C@H]2Cc2ccc(O)cc2)cc1Br ZINC000013545595 562973141 /nfs/dbraw/zinc/97/31/41/562973141.db2.gz ZNHPGRBAVSZGMA-ABSDTBQOSA-N 1 0 485.426 3.568 3 0 JHAFRO COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@H+](CCCOc3ccc(NC(C)=O)cc3)C1)CC2 ZINC000013558946 562974537 /nfs/dbraw/zinc/97/45/37/562974537.db2.gz RNPXFEOVFPCAQH-JOCHJYFZSA-N 1 0 481.593 3.594 1 0 JHAFRO Cc1ccc(C(N)=O)cc1Nc1nc(NC[C@@H]2CC[C@H]3C[C@@H]2C3(C)C)nc(N2CCC[N@@H+](C)CC2)n1 ZINC000013586060 562976412 /nfs/dbraw/zinc/97/64/12/562976412.db2.gz BSZZQKPYNWJFGE-ACRUOGEOSA-N 1 0 492.672 3.649 1 0 JHAFRO [NH3+]CCc1c[nH]c2ccc(C[C@H]3NC(=O)N(Cc4cccc(C(=O)Nc5ccccc5)c4)C3=O)cc12 ZINC000013603496 562978567 /nfs/dbraw/zinc/97/85/67/562978567.db2.gz SRIUFSJBXOVUBJ-RUZDIDTESA-N 1 0 481.556 3.585 1 0 JHAFRO CC(C)S(=O)(=O)n1c(N)nc2ccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)cc21 ZINC000013641315 562980127 /nfs/dbraw/zinc/98/01/27/562980127.db2.gz JUQPSJKGBGGQOU-UHFFFAOYSA-N 1 0 482.585 3.799 1 0 JHAFRO COc1ccc2oc(N3CC[NH+](CCCCNC(=O)c4cc5cccc(OC)c5o4)CC3)nc2c1 ZINC000013679072 562983949 /nfs/dbraw/zinc/98/39/49/562983949.db2.gz NFJLPYMTHHPACY-UHFFFAOYSA-N 1 0 478.549 3.923 1 0 JHAFRO [NH3+]CCc1ccc(Oc2cc(I)c(O)c(I)c2)cc1 ZINC000013681015 562984109 /nfs/dbraw/zinc/98/41/09/562984109.db2.gz JNKNXEJLUBMMOQ-UHFFFAOYSA-N 1 0 481.071 3.895 1 0 in-vitro JHAFRO [NH3+]CCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1 ZINC000013779780 562991547 /nfs/dbraw/zinc/99/15/47/562991547.db2.gz XSTKTMFJIRQIMS-SANMLTNESA-N 1 0 485.632 3.704 1 0 JHAFRO C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@H](C)[N@H+]1C ZINC000013795977 562993162 /nfs/dbraw/zinc/99/31/62/562993162.db2.gz PNYNRRCVMSXAMW-GASCZTMLSA-N 1 0 459.978 3.945 1 0 JHAFRO COC1(C[NH2+]Cc2cccc(-n3cccn3)n2)CCN(C(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000013797274 562993312 /nfs/dbraw/zinc/99/33/12/562993312.db2.gz UXJGRUKKWHCPKF-UHFFFAOYSA-N 1 0 474.392 3.985 1 0 JHAFRO Cc1cc([C@H]2SCC(=O)N2CCC[N@@H+](C)CCOc2ccc3c(c2)OCO3)cc(C)c1O ZINC000013799700 562993724 /nfs/dbraw/zinc/99/37/24/562993724.db2.gz IOFJRSRRVPHXOO-XMMPIXPASA-N 1 0 458.580 3.713 1 0 JHAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]21 ZINC000013807856 562995431 /nfs/dbraw/zinc/99/54/31/562995431.db2.gz JSVIAXKQDMQOAP-OXJNMPFZSA-N 1 0 461.587 3.965 1 0 JHAFRO CC(C)c1cnn2c1nc(N[C@@H]1CCC[C@@H]([NH3+])C1)cc2Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000014948062 563006912 /nfs/dbraw/zinc/00/69/12/563006912.db2.gz GOXWKSGPJSRKKD-SJLPKXTDSA-N 1 0 471.631 3.528 1 0 JHAFRO COc1ccc(-c2cncc(-c3cc(N4CC[NH+](CCO)CC4)nc(-c4ccccc4)n3)c2)cc1 ZINC000016079367 563013002 /nfs/dbraw/zinc/01/30/02/563013002.db2.gz WIMUGIODKBMWKI-UHFFFAOYSA-N 1 0 467.573 3.996 1 0 JHAFRO Cc1ccccc1-c1ccc(C[N@H+]2CCc3nnc([C@@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1 ZINC000020537122 563016239 /nfs/dbraw/zinc/01/62/39/563016239.db2.gz VRKFQQREZHYTFW-DEOSSOPVSA-N 1 0 467.639 3.558 1 0 JHAFRO COc1cc2c(cc1OC)C1=[NH+]O[C@@H](CN3CCN(Cc4ccc5ccccc5c4)CC3)[C@@H]1CN2 ZINC000022933265 563018657 /nfs/dbraw/zinc/01/86/57/563018657.db2.gz UYRONJVHVBKEPX-HOFKKMOUSA-N 1 0 472.589 3.819 1 0 JHAFRO COc1ccc(NC(=O)N2CCN(c3cccc4c3CCCC4)CC2)cc1N1CC[NH+](C)CC1 ZINC000026954602 563037977 /nfs/dbraw/zinc/03/79/77/563037977.db2.gz LFKAIYJWUFZJHL-UHFFFAOYSA-N 1 0 463.626 3.680 1 0 JHAFRO C[NH+]1CCC(OC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028008967 563054645 /nfs/dbraw/zinc/05/46/45/563054645.db2.gz YKLGCNHFUOYZQD-XMMPIXPASA-N 1 0 455.002 3.771 1 0 JHAFRO NC(=[NH2+])c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3cc(F)c(F)cc3F)cc2)c1 ZINC000028106869 563056336 /nfs/dbraw/zinc/05/63/36/563056336.db2.gz QTHCNNAHCRGOBJ-UHFFFAOYSA-N 1 0 477.468 3.510 1 0 JHAFRO CCSc1nnc([C@H]2C[C@]34C=C[C@]2(OC)[C@@H]2Oc5c6c(ccc5OC)C[C@H]3[N@@H+](C)CC[C@]624)o1 ZINC000028260652 563059395 /nfs/dbraw/zinc/05/93/95/563059395.db2.gz NYNYEGJSHOWFIT-VCFBIQRZSA-N 1 0 467.591 3.578 1 0 JHAFRO [O-][n+]1c(NCC(F)(F)c2ccccn2)ccc(Cl)c1C[C@@H](O)[NH2+]Cc1cccc(Cl)c1 ZINC000028524154 563067048 /nfs/dbraw/zinc/06/70/48/563067048.db2.gz NZYFWRFASWDDSD-HXUWFJFHSA-N 1 0 469.319 3.876 1 0 JHAFRO C[C@H]1CCC[N@@H+]1CCCOc1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2=O)cc1 ZINC000028870322 563084107 /nfs/dbraw/zinc/08/41/07/563084107.db2.gz AGSWPZXGFSITHZ-SFHVURJKSA-N 1 0 457.521 3.707 1 0 JHAFRO O=C(N[C@@H](C(=O)N1CCC(C[NH+]2CCC(CO)CC2)CC1)c1ccccc1)c1ccc2cc[nH]c2c1 ZINC000028957271 563088408 /nfs/dbraw/zinc/08/84/08/563088408.db2.gz UAZGAFWJKKBTES-HHHXNRCGSA-N 1 0 488.632 3.582 1 0 JHAFRO COc1cc2c(cc1N1C[C@@H](C)[N@@H+](C)[C@@H](C)C1)N(S(=O)(=O)c1cccc(Br)c1)CC2 ZINC000028960691 563088932 /nfs/dbraw/zinc/08/89/32/563088932.db2.gz HOOIVYZOIXKEGT-IYBDPMFKSA-N 1 0 494.455 3.738 1 0 JHAFRO CNC(=O)c1ccc(C)c(Nc2nc(NCC[NH+]3CCCC3)nc3c2cnn3-c2ccccc2)c1 ZINC000029048476 563092696 /nfs/dbraw/zinc/09/26/96/563092696.db2.gz LKYUBYFPTUNPFJ-UHFFFAOYSA-N 1 0 470.581 3.735 1 0 JHAFRO O=S(=O)(c1ccccc1Cl)N1CCC([N@@H+]2CC[C@](O)(c3ccc(Cl)cc3)C2)CC1 ZINC000029126026 563094987 /nfs/dbraw/zinc/09/49/87/563094987.db2.gz UKBMMFIGTSZCLE-OAQYLSRUSA-N 1 0 455.407 3.740 1 0 JHAFRO C[NH+](C)C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2 ZINC000029127722 563095888 /nfs/dbraw/zinc/09/58/88/563095888.db2.gz IUXAJJWCPLUGKF-VWLOTQADSA-N 1 0 484.572 3.733 1 0 JHAFRO COc1ccc2cc([C@H](C)C(=O)OCCCCOC(=O)CCCN3CC[NH+](C)CC3)ccc2c1 ZINC000029253109 563099704 /nfs/dbraw/zinc/09/97/04/563099704.db2.gz CRFOTIFBMBVZOO-NRFANRHFSA-N 1 0 470.610 3.846 1 0 JHAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](c1ccccc1)c1ccc(Cl)cc1)C(=O)NCc1ccccc1 ZINC000029341358 563101058 /nfs/dbraw/zinc/10/10/58/563101058.db2.gz YXEWOFIFVMEZPI-RPWUZVMVSA-N 1 0 492.023 3.536 1 0 JHAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCCc2ccccc2C1 ZINC000029391114 563101689 /nfs/dbraw/zinc/10/16/89/563101689.db2.gz OIGFCGJPRIEMEC-HHHXNRCGSA-N 1 0 497.643 3.619 1 0 JHAFRO O=C1O[C@@H](C[NH+]2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(OC(F)(F)F)cc1 ZINC000029417008 563103748 /nfs/dbraw/zinc/10/37/48/563103748.db2.gz WLSKUOPIXBSZLD-SFHVURJKSA-N 1 0 480.439 3.623 1 0 JHAFRO CN(C(=O)/C=C/c1ccsc1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000034038354 563111873 /nfs/dbraw/zinc/11/18/73/563111873.db2.gz NMVCGSYVHPSFKU-UEZBDDGYSA-N 1 0 492.641 3.558 1 0 JHAFRO Cc1cc(Cl)nc(C)c1C(=O)NCC[C@@H](C)[NH+]1CCC(N(Cc2ccsc2)C(=O)NO)CC1 ZINC000034774897 563114988 /nfs/dbraw/zinc/11/49/88/563114988.db2.gz YKXXIIVYICOTPX-MRXNPFEDSA-N 1 0 494.061 3.987 1 0 JHAFRO [NH3+][C@@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21 ZINC000035862343 563120874 /nfs/dbraw/zinc/12/08/74/563120874.db2.gz PWNIBLJUGZKMBS-YADHBBJMSA-N 1 0 455.967 3.523 1 0 JHAFRO O=C(NCCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1)c1ccncc1 ZINC000036476051 563130373 /nfs/dbraw/zinc/13/03/73/563130373.db2.gz YTODPXIJDIJEMN-UHFFFAOYSA-N 1 0 467.017 3.523 1 0 JHAFRO COc1cc(/C=C\C(=O)O[C@@H]2C[C@@H]3[C@@H](OC(=O)c4ccccc4)C[C@H](C2)[N@H+]3C)cc(OC)c1OC ZINC000038233376 563133512 /nfs/dbraw/zinc/13/35/12/563133512.db2.gz PLZLLRPGNBZDSI-NNPAEKPASA-N 1 0 481.545 3.730 1 0 JHAFRO CN(CCC[NH+]1CCC2(CC1)OCc1ccccc12)C(=O)[C@@H](c1ccc(F)c(F)c1)N1CCCC1=O ZINC000038749817 563135382 /nfs/dbraw/zinc/13/53/82/563135382.db2.gz XFNDMVROQNGSOY-AREMUKBSSA-N 1 0 497.586 3.998 1 0 JHAFRO O=C(NCCCC[NH+]1CCN(c2ccccc2OCCF)CC1)c1ccc(-n2ccnc2)cc1 ZINC000040380565 563137690 /nfs/dbraw/zinc/13/76/90/563137690.db2.gz UILMTLNPQHNZIS-UHFFFAOYSA-N 1 0 465.573 3.553 1 0 in-vitro JHAFRO O=C(Cc1nccn1Cc1ccccc1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1 ZINC000040395692 563139282 /nfs/dbraw/zinc/13/92/82/563139282.db2.gz NBVWRRREAFTNHB-SANMLTNESA-N 1 0 484.600 3.685 1 0 JHAFRO O=C(O[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@@H+](CC1CC1)CC[C@]532)c1cc2ccccc2cn1 ZINC000040412837 563141001 /nfs/dbraw/zinc/14/10/01/563141001.db2.gz AKIHQQGZUGZPDK-BJXGRRSKSA-N 1 0 496.563 3.938 1 0 JHAFRO COc1cc2cccnc2c(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@@H]([NH3+])CC(C)C)C2(C)C)c1 ZINC000040422075 563141786 /nfs/dbraw/zinc/14/17/86/563141786.db2.gz HBFCERFDHZLEFB-RXVVDRJESA-N 1 0 469.630 3.604 1 0 JHAFRO Nc1[nH]c(CCCNC(=O)c2cc(Br)c(Br)n2CCc2ccccc2)c[nH+]1 ZINC000040875328 563152250 /nfs/dbraw/zinc/15/22/50/563152250.db2.gz WBTLCNVRNUGLGM-UHFFFAOYSA-N 1 0 495.219 3.924 1 0 JHAFRO Nc1[nH]c(CCCNC(=O)c2cc(Br)c(Br)n2Cc2ccccc2)c[nH+]1 ZINC000040877664 563152523 /nfs/dbraw/zinc/15/25/23/563152523.db2.gz YLLJKBMOGFYMAY-UHFFFAOYSA-N 1 0 481.192 3.729 1 0 JHAFRO O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCC[NH+]2CCCCC2)c2ccccc12 ZINC000043062634 563165908 /nfs/dbraw/zinc/16/59/08/563165908.db2.gz VFODBVGLMLCZMZ-UHFFFAOYSA-N 1 0 453.546 3.892 1 0 JHAFRO C[C@@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCC[NH+]1CCCC1 ZINC000045168290 563173513 /nfs/dbraw/zinc/17/35/13/563173513.db2.gz AMOOVGVLIMWHKV-CQSZACIVSA-N 1 0 450.366 3.696 1 0 JHAFRO C[C@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCC[NH+]1CCCC1 ZINC000045168288 563173558 /nfs/dbraw/zinc/17/35/58/563173558.db2.gz AMOOVGVLIMWHKV-AWEZNQCLSA-N 1 0 450.366 3.696 1 0 JHAFRO O=C(NCC[NH+]1CCCC1)N1CCCN(c2ncnc3cc(-c4ccc(F)cc4)sc32)CC1 ZINC000045195566 563177519 /nfs/dbraw/zinc/17/75/19/563177519.db2.gz HQVJRXDFXQDUDC-UHFFFAOYSA-N 1 0 468.602 3.815 1 0 JHAFRO COc1ccc2ncc(F)c(CCN3CC[C@@H](C[NH2+]Cc4ccc5c(c4C)OCCO5)C3)c2n1 ZINC000045226569 563179803 /nfs/dbraw/zinc/17/98/03/563179803.db2.gz XEQVCQQTHAPIGC-SFHVURJKSA-N 1 0 466.557 3.511 1 0 JHAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@]1(c2cccc(C(C)(C)C)c2)CCC[NH2+]C1 ZINC000045245403 563181682 /nfs/dbraw/zinc/18/16/82/563181682.db2.gz ACQZNRIKGPGXLO-ZWEKWIFMSA-N 1 0 473.608 3.539 1 0 JHAFRO CCOC(=O)c1cc(-c2csc(-c3ccnc(NCC[NH+](CC)CC)c3)n2)c(=O)[nH]c1C ZINC000045253957 563182230 /nfs/dbraw/zinc/18/22/30/563182230.db2.gz KSIJGQVGLOGHKO-UHFFFAOYSA-N 1 0 455.584 3.799 1 0 JHAFRO COc1ccc(CN2C(=O)c3cccc(N4CC[NH+](Cc5ccccc5)CC4)c3C2=O)cc1OC ZINC000045253979 563182241 /nfs/dbraw/zinc/18/22/41/563182241.db2.gz FARHQDUFBHCIDC-UHFFFAOYSA-N 1 0 471.557 3.822 1 0 JHAFRO C[N@H+](CCCCOc1ccc(Br)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049013935 563197103 /nfs/dbraw/zinc/19/71/03/563197103.db2.gz MPIPLJYABZVBNT-JOCHJYFZSA-N 1 0 495.368 3.998 1 0 JHAFRO COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(-c2nnc([C@H](C)[NH3+])[nH]2)c1 ZINC000049032780 563198044 /nfs/dbraw/zinc/19/80/44/563198044.db2.gz DKXCCLFELAQACW-ZDUSSCGKSA-N 1 0 485.470 3.635 1 0 JHAFRO CC(=O)N[C@@H](CC[N@H+]1C[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cn3)C[C@H]2C1)c1cccc(F)c1 ZINC000058493882 563206629 /nfs/dbraw/zinc/20/66/29/563206629.db2.gz UIXALUWJAWIHEZ-UEXGIBASSA-N 1 0 478.490 3.511 1 0 JHAFRO C[NH+](CCNC(=O)c1c[nH]c2c1Cc1ccccc1-2)CCNC(=O)c1c[nH]c2c1Cc1ccccc1-2 ZINC000001865082 562923884 /nfs/dbraw/zinc/92/38/84/562923884.db2.gz VQCDJAMDHXQIEV-UHFFFAOYSA-N 1 0 479.584 3.577 1 0 JHAFRO CC(C)[C@@H](C(=O)N[C@H](C)Cc1ccc(O)c(C(C)(C)C)c1)N(C)C(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000002009804 562924565 /nfs/dbraw/zinc/92/45/65/562924565.db2.gz HFXVAXVJASZYOM-VPHKFGTKSA-N 1 0 467.654 3.790 1 0 JHAFRO CN(C(=O)[C@@H]1CN(S(=O)(=O)c2cccc3ccccc32)c2ccccc21)C1CC[NH+](C)CC1 ZINC000003816879 562928961 /nfs/dbraw/zinc/92/89/61/562928961.db2.gz XRWWWVOXIQROPU-HSZRJFAPSA-N 1 0 463.603 3.685 1 0 JHAFRO COc1ccc([C@H]2Cc3c(cccc3C(F)(F)F)N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450570 562964666 /nfs/dbraw/zinc/96/46/66/562964666.db2.gz GZJHZWDNNABIOE-XMSQKQJNSA-N 1 0 464.484 3.880 1 0 JHAFRO COc1ccc(OCCC[N@@H+]2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1OC ZINC000013558955 562974617 /nfs/dbraw/zinc/97/46/17/562974617.db2.gz UUKINOITTHKNGO-HXUWFJFHSA-N 1 0 484.593 3.653 1 0 JHAFRO COc1ccc([C@@H]2Sc3cc(OC)ccc3N(C[C@@H]3CCC[NH2+]3)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013650825 562981563 /nfs/dbraw/zinc/98/15/63/562981563.db2.gz NYCVPUXOMPPABL-IMRHEYAYSA-N 1 0 456.564 3.568 1 0 JHAFRO OCC[C@@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013802543 562994499 /nfs/dbraw/zinc/99/44/99/562994499.db2.gz RIYUAVWOWLOOFN-AREMUKBSSA-N 1 0 458.610 3.859 1 0 JHAFRO OC[C@H](NC1CC[NH+](CCCc2c[nH]c3ccc(Cn4cncn4)cc23)CC1)c1ccccc1 ZINC000013802574 562994525 /nfs/dbraw/zinc/99/45/25/562994525.db2.gz JCDNSQAJVDJBNH-MHZLTWQESA-N 1 0 458.610 3.528 1 0 JHAFRO CCCNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(N)=[NH2+])cc23)cc1 ZINC000013835128 563001231 /nfs/dbraw/zinc/00/12/31/563001231.db2.gz OHOPQKAWNUVNGK-UHFFFAOYSA-N 1 0 489.601 3.988 1 0 JHAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@H](c1cc(F)cc(F)c1)O2 ZINC000014966312 563009162 /nfs/dbraw/zinc/00/91/62/563009162.db2.gz KHZQOXQOUCGGGA-OAQYLSRUSA-N 1 0 469.492 3.652 1 0 in-vitro JHAFRO CC[NH+]1CCN([C@@H](CN2CCN(C[C@H](C)C(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1 ZINC000022927969 563017978 /nfs/dbraw/zinc/01/79/78/563017978.db2.gz RYDUDODXFYAIDL-HOFKKMOUSA-N 1 0 466.645 3.641 1 0 JHAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(C(C)(C)C)c[nH]3)cc2)cc1OC ZINC000026014705 563021796 /nfs/dbraw/zinc/02/17/96/563021796.db2.gz XOVWJSJPGSUEGT-HXUWFJFHSA-N 1 0 453.583 3.963 1 0 JHAFRO CCC[C@H](NC(=O)[C@](C)(CCC)[NH2+]CCCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000026253122 563024535 /nfs/dbraw/zinc/02/45/35/563024535.db2.gz SLCSAAHNPBPCAA-MCEYFSPLSA-N 1 0 466.711 3.796 1 0 JHAFRO CCC[C@H](C(=O)N[C@@H](CC(C)C)C(N)=O)N1CC[C@](CCC)([NH2+]CCCC2CCCCC2)C1=O ZINC000026255923 563024592 /nfs/dbraw/zinc/02/45/92/563024592.db2.gz UIIXBVIBMYKPTA-OBTVHEKISA-N 1 0 478.722 3.893 1 0 JHAFRO O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCC[NH2+]1 ZINC000026266716 563024865 /nfs/dbraw/zinc/02/48/65/563024865.db2.gz WPILYGNITVORGO-RRPNLBNLSA-N 1 0 484.644 3.844 1 0 JHAFRO COc1cc2c(cc1OC)C1=NO[C@H](CN3CC[NH+](Cc4cccc5ccccc54)CC3)[C@@H]1CO2 ZINC000026644034 563031663 /nfs/dbraw/zinc/03/16/63/563031663.db2.gz JNMSRIDVZNTYJE-WNCULLNHSA-N 1 0 473.573 3.786 1 0 JHAFRO COc1cc2c(cc1OC)CN(C(=O)CC[N@@H+]1CCC[C@H](CCOc3ccc4c(c3)OCO4)C1)CC2 ZINC000026828257 563036049 /nfs/dbraw/zinc/03/60/49/563036049.db2.gz IDQRVBUTYJCFOY-HXUWFJFHSA-N 1 0 496.604 3.888 1 0 JHAFRO COc1cc2c(cc1OC)CN(C(=O)CC[N@@H+]1CCC[C@@H](CCOc3ccc4c(c3)OCO4)C1)CC2 ZINC000026828252 563036098 /nfs/dbraw/zinc/03/60/98/563036098.db2.gz IDQRVBUTYJCFOY-FQEVSTJZSA-N 1 0 496.604 3.888 1 0 JHAFRO CCCCCCNC(=O)c1ccc(OC[C@@H](O)C[NH2+]CCNC(=O)Nc2ccccc2)c(Cl)c1 ZINC000027180778 563040782 /nfs/dbraw/zinc/04/07/82/563040782.db2.gz NXBWXVYUKBKSCV-NRFANRHFSA-N 1 0 491.032 3.801 1 0 JHAFRO CCc1cc(NC(=O)NC[C@@H]2CCC[N@H+](CCc3ccc(N(C)C)cc3)C2)cc(-c2nnnn2C)c1 ZINC000028337215 563060146 /nfs/dbraw/zinc/06/01/46/563060146.db2.gz SCAGRDWJBYEKCY-QFIPXVFZSA-N 1 0 490.656 3.582 1 0 JHAFRO Cc1nc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H]([NH3+])c3ccccc3)c2=O)cs1 ZINC000028383048 563062965 /nfs/dbraw/zinc/06/29/65/563062965.db2.gz TXJDJAKZBSMUEX-FQEVSTJZSA-N 1 0 468.529 3.777 1 0 JHAFRO OCC[N@@H+]1CCCC[C@@H]1CCNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc21 ZINC000028527511 563068182 /nfs/dbraw/zinc/06/81/82/563068182.db2.gz ZKPKJBOKOMILAA-LJQANCHMSA-N 1 0 481.988 3.697 1 0 JHAFRO CC[N@H+](CCOCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2cc(OC)ccc2C1 ZINC000028766573 563078793 /nfs/dbraw/zinc/07/87/93/563078793.db2.gz WXDWHNFXRKMQND-QFIPXVFZSA-N 1 0 457.567 3.765 1 0 JHAFRO NC(=O)C1CC[NH+](Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 ZINC000028817149 563079625 /nfs/dbraw/zinc/07/96/25/563079625.db2.gz YRLXEVJADNDLHA-UHFFFAOYSA-N 1 0 498.566 3.707 1 0 JHAFRO Cc1cccc(C)c1Cc1[nH]c(=O)c(CCCCNC(=O)[C@@H]([NH3+])Cc2c(C)cc(O)cc2C)nc1C ZINC000028825458 563082178 /nfs/dbraw/zinc/08/21/78/563082178.db2.gz PFRMPRUILAXAIG-VWLOTQADSA-N 1 0 490.648 3.617 1 0 JHAFRO C[C@@H]1CCC[N@@H+]1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1 ZINC000028870300 563084143 /nfs/dbraw/zinc/08/41/43/563084143.db2.gz LAQGPQNMQRFDIM-GOSISDBHSA-N 1 0 457.521 3.707 1 0 JHAFRO Cc1cc(C)n(-c2cc(NC(=O)COc3ccc(C[NH+](C)C)cc3)nc(-c3ccc(C)o3)n2)n1 ZINC000029041702 563091706 /nfs/dbraw/zinc/09/17/06/563091706.db2.gz IPVNHQWAYBEVDL-UHFFFAOYSA-N 1 0 460.538 3.927 1 0 JHAFRO COc1ccc(OCC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccc(C)o3)n2)c(C[NH+](C)C)c1 ZINC000029041696 563091709 /nfs/dbraw/zinc/09/17/09/563091709.db2.gz DDKRPWSDORFUBF-UHFFFAOYSA-N 1 0 490.564 3.935 1 0 JHAFRO Cc1nc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)sc1C ZINC000029130789 563097103 /nfs/dbraw/zinc/09/71/03/563097103.db2.gz MPTGUXLVDLMCHS-UHFFFAOYSA-N 1 0 460.324 3.889 1 0 JHAFRO NC(=[NH2+])NCCC[C@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)N1CCCc2ccccc2C1 ZINC000029392072 563101748 /nfs/dbraw/zinc/10/17/48/563101748.db2.gz XARICALEJWBUDM-SANMLTNESA-N 1 0 497.643 3.542 1 0 JHAFRO CC(C)CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC[NH+](C)C)CCCC3)C(=O)N2 ZINC000029554107 563106597 /nfs/dbraw/zinc/10/65/97/563106597.db2.gz KRJIKTREIZFBEG-JCMHNJIXSA-N 1 0 484.666 3.815 1 0 JHAFRO O=C(CCC(=O)N1C[C@@H]2CCC[N@@H+]2C[C@@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12 ZINC000036286073 563125414 /nfs/dbraw/zinc/12/54/14/563125414.db2.gz PZWWUMRKSGYBFR-ZEQRLZLVSA-N 1 0 458.606 3.525 1 0 JHAFRO CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H]([NH+](C)C)C4)C3)s2)cc1 ZINC000036351776 563127089 /nfs/dbraw/zinc/12/70/89/563127089.db2.gz RSDHWPCDLAICEZ-RTWAWAEBSA-N 1 0 454.640 3.880 1 0 JHAFRO C[C@H](c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)[NH+](C)C ZINC000038336010 563133862 /nfs/dbraw/zinc/13/38/62/563133862.db2.gz AFDHTIFDRFSZDA-IUJLQVPDSA-N 1 0 472.007 3.859 1 0 in-vitro JHAFRO CC[NH+]1CCN(/C=C2\N=C3CN=C(c4ccccc4F)c4cc(Cl)ccc4N3C2=O)CC1 ZINC000039215749 563136452 /nfs/dbraw/zinc/13/64/52/563136452.db2.gz LCBKGTTXCMJOJY-HKWRFOASSA-N 1 0 451.933 3.554 1 0 JHAFRO [NH3+][C@@H]1CCN(C(=O)[C@@H]2CCCCN2S(=O)(=O)c2ccc(-c3cc(Cl)ccc3Cl)cc2)C1 ZINC000040934056 563157180 /nfs/dbraw/zinc/15/71/80/563157180.db2.gz HJFDTQCJXRRPML-UTKZUKDTSA-N 1 0 482.433 3.763 1 0 JHAFRO C[NH+](C)CCOc1ccc(-n2c(-c3nonc3N)nc3cncc(-c4ccc(F)cc4)c32)cc1 ZINC000045229931 563181004 /nfs/dbraw/zinc/18/10/04/563181004.db2.gz YHDDTUXCOMKCSU-UHFFFAOYSA-N 1 0 459.485 3.799 1 0 JHAFRO [NH2+]=C1N[C@@](c2ccc3c(c2)OC(F)(F)O3)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12 ZINC000045245378 563181694 /nfs/dbraw/zinc/18/16/94/563181694.db2.gz MMUYGEDDWAWBAB-HSZRJFAPSA-N 1 0 465.435 3.885 1 0 JHAFRO Oc1cccc(-c2nc3c(cnn3C3CC[NH+](Cc4ccccc4)CC3)c(N3CCOCC3)n2)c1 ZINC000045285256 563183799 /nfs/dbraw/zinc/18/37/99/563183799.db2.gz KSIUPYTYTKLWOL-UHFFFAOYSA-N 1 0 470.577 3.873 1 0 JHAFRO COc1ccccc1N1CC[NH+]([C@@H]2CCN(Cc3cccnc3)C[C@@H]2CCC(=O)N2CCCC2)CC1 ZINC000045300381 563185552 /nfs/dbraw/zinc/18/55/52/563185552.db2.gz XDUYXLMLLVPKOR-IZZNHLLZSA-N 1 0 491.680 3.506 1 0 JHAFRO O=C(N[C@H](C[NH+]1CCCC1)c1ccccc1)[C@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000045300726 563185563 /nfs/dbraw/zinc/18/55/63/563185563.db2.gz DCWFFAOCHUXWAD-DHIUTWEWSA-N 1 0 476.042 3.837 1 0 JHAFRO [NH3+][C@H](Cc1ccccc1)C(=O)N1CCn2c(nc(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1 ZINC000045302122 563186138 /nfs/dbraw/zinc/18/61/38/563186138.db2.gz LGYKKWYHANSBMK-JOCHJYFZSA-N 1 0 481.556 3.935 1 0 JHAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5c([nH]4)c(F)ccc5F)CC3)c2n1 ZINC000045324921 563189371 /nfs/dbraw/zinc/18/93/71/563189371.db2.gz SOUVTLXNHPRVNY-QFIPXVFZSA-N 1 0 467.520 3.686 1 0 JHAFRO C[NH+]1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3cc(Cl)cc(Cl)c3n2)CC1 ZINC000045336589 563190336 /nfs/dbraw/zinc/19/03/36/563190336.db2.gz DDDIQTMRULKMKD-UHFFFAOYSA-N 1 0 495.436 3.542 1 0 JHAFRO Cc1ccc(C[NH+]2CCC(n3cnc4c3nc(-c3cncc(O)c3)nc4N3CCOCC3)CC2)cc1 ZINC000045388614 563194806 /nfs/dbraw/zinc/19/48/06/563194806.db2.gz CQIAVDKVGABVRK-UHFFFAOYSA-N 1 0 485.592 3.576 1 0 JHAFRO O=C(NCc1ccc(F)cc1)N(c1ccc(Br)cc1)C1CC[NH+](CCO)CC1 ZINC000049068182 563200880 /nfs/dbraw/zinc/20/08/80/563200880.db2.gz VVLODOPNAHKFPY-UHFFFAOYSA-N 1 0 450.352 3.761 1 0 JHAFRO COc1ccc(C[NH+]2CCC(C(=O)N[C@@H](c3ccc4c(c3)OCO4)c3ccccn3)CC2)cc1 ZINC000061907530 563210648 /nfs/dbraw/zinc/21/06/48/563210648.db2.gz MFOJGSXZAIDLFU-SANMLTNESA-N 1 0 459.546 3.937 3 0 JHAFRO CN(C(=O)CCCOc1ccc2c(c1)CN(CC(=O)OC(C)(C)C)C(=[NH2+])N2)C1CCCCC1 ZINC000003779149 562927823 /nfs/dbraw/zinc/92/78/23/562927823.db2.gz RHIWIBZFXWGJKS-UHFFFAOYSA-N 1 0 458.603 3.740 1 0 JHAFRO OC[C@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 ZINC000003827662 562929440 /nfs/dbraw/zinc/92/94/40/562929440.db2.gz HNKDAQNYMJNLCC-SANMLTNESA-N 1 0 462.573 3.608 1 0 in-vitro JHAFRO Cc1oc(-c2ccccc2C)nc1C[NH+]1CCC(C(=O)N2CCN(c3ccccn3)CC2)CC1 ZINC000006577116 562937597 /nfs/dbraw/zinc/93/75/97/562937597.db2.gz QQEZBQXYOMTHMY-UHFFFAOYSA-N 1 0 459.594 3.914 3 0 JHAFRO C[C@H]1C[N@H+](C[C@H](Cc2ccccc2)C(=O)N[C@@H](CCCC[NH3+])C(=O)[O-])CC[C@@]1(C)c1cccc(O)c1 ZINC000006718194 562938154 /nfs/dbraw/zinc/93/81/54/562938154.db2.gz DSCWBCYOOWFVSG-MPBPSAADSA-N 1 0 495.664 3.549 1 0 JHAFRO COc1ccc([C@@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)[NH+](C)C)cc1 ZINC000013009015 562961187 /nfs/dbraw/zinc/96/11/87/562961187.db2.gz HIMPFNJJIHUKMF-HSZRJFAPSA-N 1 0 471.554 3.668 3 0 JHAFRO Cn1c(Cc2ccc(C(N)=[NH2+])cc2)nc2cc(NS(=O)(=O)c3cccc4cnccc43)ccc21 ZINC000013473165 562966128 /nfs/dbraw/zinc/96/61/28/562966128.db2.gz OFHIODUZWKEJMN-UHFFFAOYSA-N 1 0 470.558 3.797 1 0 JHAFRO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc([C@@H](O)C(=O)N(C)C)c2)c1F ZINC000013474001 562966602 /nfs/dbraw/zinc/96/66/02/562966602.db2.gz JEHQZGZYUDYFOG-LJQANCHMSA-N 1 0 456.449 3.658 1 0 JHAFRO COc1ccccc1N1CC[NH+](CCCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1 ZINC000013475451 562966992 /nfs/dbraw/zinc/96/69/92/562966992.db2.gz AENMCUGUMJQVHK-UHFFFAOYSA-N 1 0 457.578 3.798 1 0 in-vitro JHAFRO CC(=C(F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=[NH2+])NO)c1 ZINC000013487205 562967705 /nfs/dbraw/zinc/96/77/05/562967705.db2.gz QYKHSKZYAVUQGN-KGENOOAVSA-N 1 0 468.510 3.644 1 0 JHAFRO CC(=O)Nc1ccc(C(=O)NCCCC[NH+]2CCN(c3nsc4ccccc43)CC2)cc1 ZINC000013747136 562988348 /nfs/dbraw/zinc/98/83/48/562988348.db2.gz UUYZSHGWTYCQDX-UHFFFAOYSA-N 1 0 451.596 3.587 1 0 JHAFRO C[C@](CO)(NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013802534 562994424 /nfs/dbraw/zinc/99/44/24/562994424.db2.gz MZHNHIDJANIPQX-HHHXNRCGSA-N 1 0 458.610 3.643 1 0 JHAFRO O=c1[nH]c2ccccc2n1C1CC[NH+](CC[C@H]2CCCN2S(=O)(=O)c2ccc3cc[nH]c3c2)CC1 ZINC000013819793 562997299 /nfs/dbraw/zinc/99/72/99/562997299.db2.gz UBSGPBQBBCDFAL-HXUWFJFHSA-N 1 0 493.633 3.691 1 0 JHAFRO CCCC(CCC)C[NH+]1CCN(C(=O)NCCCOc2ccc3[nH]c4nc(=O)[nH]c-4cc3c2)CC1 ZINC000013833415 563000455 /nfs/dbraw/zinc/00/04/55/563000455.db2.gz LOUFXXQFDQQFJA-UHFFFAOYSA-N 1 0 482.629 3.717 1 0 JHAFRO COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N(C)C3CC[NH+](C)CC3)c3ccccc32)c2ccccc12 ZINC000014175536 563005550 /nfs/dbraw/zinc/00/55/50/563005550.db2.gz WCMJQWVGKBVEQR-QHCPKHFHSA-N 1 0 493.629 3.694 1 0 JHAFRO C[NH+]1CCN(c2ccc(Nc3ncc(C(=O)c4ccccc4C(F)(F)F)c(N)n3)cc2)CC1 ZINC000014950215 563007138 /nfs/dbraw/zinc/00/71/38/563007138.db2.gz DUOCMHSNSNZKRJ-UHFFFAOYSA-N 1 0 456.472 3.804 1 0 JHAFRO CC[NH+]1CCN([C@H](CN2CCN(C[C@H](C)C(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1 ZINC000022927973 563018029 /nfs/dbraw/zinc/01/80/29/563018029.db2.gz RYDUDODXFYAIDL-WNCULLNHSA-N 1 0 466.645 3.641 1 0 JHAFRO C[C@@H](CN1CCN(C[C@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccc(Cl)cc1 ZINC000022928027 563018053 /nfs/dbraw/zinc/01/80/53/563018053.db2.gz ZRDZWAODNISQMA-HFZDXXHNSA-N 1 0 487.063 3.904 1 0 JHAFRO CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCC[NH+]4CCOCC4)ccc3N(C)[C@@H]12 ZINC000026180438 563023756 /nfs/dbraw/zinc/02/37/56/563023756.db2.gz PLDHPJSOABLSHM-RSXGOPAZSA-N 1 0 458.647 3.817 1 0 JHAFRO [NH3+]CCCCNC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)NCc1ccccc1 ZINC000026183154 563023846 /nfs/dbraw/zinc/02/38/46/563023846.db2.gz LJBHFCJUGLSHFE-SANMLTNESA-N 1 0 474.605 3.531 1 0 JHAFRO O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1)[C@H]1CCCC[NH2+]1 ZINC000026266722 563024879 /nfs/dbraw/zinc/02/48/79/563024879.db2.gz WPILYGNITVORGO-KAYWLYCHSA-N 1 0 484.644 3.844 1 0 JHAFRO O=C(NC[C@@H]1CCC[N@H+]1Cc1ccc(F)cc1)c1cc(I)cc2c1OCC2 ZINC000026381493 563026742 /nfs/dbraw/zinc/02/67/42/563026742.db2.gz YLNWTPBWQPADOJ-SFHVURJKSA-N 1 0 480.321 3.760 1 0 JHAFRO CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)[NH2+]C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026509261 563029528 /nfs/dbraw/zinc/02/95/28/563029528.db2.gz VKWFIQOEMOOVBX-VXNXHJTFSA-N 1 0 483.653 3.599 1 0 JHAFRO COc1cc2c(cc1OC)CN(C(=O)CCC[N@@H+]1CCC[C@@H](COc3ccc4c(c3)OCO4)C1)CC2 ZINC000026832630 563036349 /nfs/dbraw/zinc/03/63/49/563036349.db2.gz BUQBKNJDQDVQKU-HXUWFJFHSA-N 1 0 496.604 3.888 1 0 JHAFRO O=C1N[C@H](Cc2c[nH]cn2)C(=O)N1C[C@@H](CC[NH+]1CCC(c2ccccc2)CC1)c1ccccc1 ZINC000026834883 563036475 /nfs/dbraw/zinc/03/64/75/563036475.db2.gz DZHBVHZXCWRTLK-AOYPEHQESA-N 1 0 471.605 3.926 1 0 JHAFRO COc1cc2nc3c(c4c2c(c1OC)NCC4)Cc1cc(OCCCN2CC[NH+](C)CC2)ccc1-3 ZINC000027190544 563040932 /nfs/dbraw/zinc/04/09/32/563040932.db2.gz JVXZATBLWAYCRB-UHFFFAOYSA-N 1 0 474.605 3.808 1 0 JHAFRO Cc1cccc(C(=O)Nc2ccc([C@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)c1 ZINC000027193439 563041018 /nfs/dbraw/zinc/04/10/18/563041018.db2.gz MMILNCNDWFWTQI-KRWDZBQOSA-N 1 0 472.549 3.530 1 0 JHAFRO CO[C@H](C)C(=O)N(c1ccccc1)C1(COC(=O)[C@H](C)OC)CC[NH+](CCc2cccs2)CC1 ZINC000028016782 563055053 /nfs/dbraw/zinc/05/50/53/563055053.db2.gz CDHJITUHOCSPJU-RTWAWAEBSA-N 1 0 488.650 3.771 1 0 JHAFRO COc1ccc2c(c1)c1c(n2S(=O)(=O)c2cc(OC)ccc2OC)CCC[C@H]1C[NH+](C)C ZINC000028095848 563055871 /nfs/dbraw/zinc/05/58/71/563055871.db2.gz FMMHFIJNISTTOF-INIZCTEOSA-N 1 0 458.580 3.886 1 0 JHAFRO NC(=[NH2+])c1ccc(NC(=O)Nc2cccc(S(=O)(=O)NCc3c(F)ccc(F)c3F)c2)cc1 ZINC000028095414 563055895 /nfs/dbraw/zinc/05/58/95/563055895.db2.gz YSCWYPJHLPKXOW-UHFFFAOYSA-N 1 0 477.468 3.510 1 0 JHAFRO CCc1cc(NC(=O)NC[C@@H]2CCC[N@H+](CCc3ccc(F)cc3F)C2)cc(-c2nnnn2C)c1 ZINC000028131688 563057300 /nfs/dbraw/zinc/05/73/00/563057300.db2.gz VHWZOYLPVHCRJU-SFHVURJKSA-N 1 0 483.567 3.794 1 0 JHAFRO CC(=O)Nc1ccc(I)c2c1C[C@H]([NH+]1CCC(c3ccccc3)CC1)[C@@H](O)C2 ZINC000028234184 563058354 /nfs/dbraw/zinc/05/83/54/563058354.db2.gz MOUUGNUWHFATKV-GOTSBHOMSA-N 1 0 490.385 3.957 1 0 JHAFRO O=S(=O)(c1ccc(I)cc1)n1cc(C[C@@H]2CCC[NH2+]2)c2ccccc21 ZINC000028526136 563067844 /nfs/dbraw/zinc/06/78/44/563067844.db2.gz NCQSTYPDUKFCAT-INIZCTEOSA-N 1 0 466.344 3.777 1 0 JHAFRO CS(=O)(=O)c1ccc(CN2CCC[N@H+](CC[C@@](O)(c3ccccc3)c3cccc(N)c3)CC2)cc1 ZINC000028387957 563063374 /nfs/dbraw/zinc/06/33/74/563063374.db2.gz UDSZYSJMYREKTD-MUUNZHRXSA-N 1 0 493.673 3.506 1 0 JHAFRO CC(C)[NH+]1CCC(Oc2ccc(N3CCN(C(=O)c4cc(F)cc(F)c4)CC3=O)cc2)CC1 ZINC000028870346 563084128 /nfs/dbraw/zinc/08/41/28/563084128.db2.gz AZIFQXBOLOVKQD-UHFFFAOYSA-N 1 0 457.521 3.705 1 0 JHAFRO COc1ccc(C)c(O[C@H](CC[NH+]2CCC(n3c4ccccc4n(CC(N)=O)c3=O)CC2)C(C)C)c1 ZINC000028874686 563084312 /nfs/dbraw/zinc/08/43/12/563084312.db2.gz CDYNZSOUMBLDST-RUZDIDTESA-N 1 0 494.636 3.736 1 0 JHAFRO C[C@@H](c1ccccc1)n1ncc2cc(Nc3ncnn4ccc(COC[C@@H]5C[NH2+]CCO5)c34)ccc21 ZINC000028901167 563086195 /nfs/dbraw/zinc/08/61/95/563086195.db2.gz CJHNARCORXPMOD-CYFREDJKSA-N 1 0 483.576 3.937 1 0 JHAFRO [NH3+][C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@H]1Cc1ccccc1)Cc1cc(F)c(F)cc1F ZINC000028967893 563089530 /nfs/dbraw/zinc/08/95/30/563089530.db2.gz QTVNDHFXVZVLIP-DNVCBOLYSA-N 1 0 497.443 3.800 1 0 JHAFRO COc1ccc2cc([C@@H](C)C(=O)OCCCCOC(=O)CCCN3CC[NH+](C)CC3)ccc2c1 ZINC000029253104 563099638 /nfs/dbraw/zinc/09/96/38/563099638.db2.gz CRFOTIFBMBVZOO-OAQYLSRUSA-N 1 0 470.610 3.846 1 0 JHAFRO COc1ccc(CC[N@H+](C)CCCN2CCCc3cc(OC)c(OC)cc3C2=O)cc1OC ZINC000029313415 563099850 /nfs/dbraw/zinc/09/98/50/563099850.db2.gz CPVUTBDTBGTHIP-UHFFFAOYSA-N 1 0 456.583 3.674 1 0 JHAFRO CC[N@H+](CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000034245098 563112732 /nfs/dbraw/zinc/11/27/32/563112732.db2.gz KHLCOSGYTJPDNE-KRWDZBQOSA-N 1 0 461.411 3.669 1 0 JHAFRO C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)C(=O)OC)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000034653115 563114404 /nfs/dbraw/zinc/11/44/04/563114404.db2.gz AEIOIJKHJGTVTP-DPULPPKLSA-N 1 0 487.685 3.685 1 0 JHAFRO CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)C[NH2+]CC(C)(C)C)cn1 ZINC000035922078 563121319 /nfs/dbraw/zinc/12/13/19/563121319.db2.gz KLJYBGHIYLAIJK-FQEVSTJZSA-N 1 0 477.600 3.998 1 0 JHAFRO O=C(NC1CC[NH+]([C@@H]2CCc3c2ccc2c3OCO2)CC1)c1cc(=O)c2cc(F)ccc2o1 ZINC000036126700 563122524 /nfs/dbraw/zinc/12/25/24/563122524.db2.gz HBSVFKQUQSKJAY-LJQANCHMSA-N 1 0 450.466 3.543 1 0 JHAFRO Cc1ccccc1/C=C/C(=O)N[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@@H+](CC1CC1)CC[C@]532 ZINC000036221609 563124388 /nfs/dbraw/zinc/12/43/88/563124388.db2.gz DUMZLVMMOPXENF-JSZJOHKHSA-N 1 0 484.596 3.671 1 0 JHAFRO CCN1C(C)=CS/C1=C/C=c1\s/c(=C/c2sc3ccccc3[n+]2CC)n(CC)c1=O ZINC000038146369 563131713 /nfs/dbraw/zinc/13/17/13/563131713.db2.gz JVIQCHBXRGNRIR-YXZJEIOKSA-N 1 0 456.682 3.833 1 0 JHAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)c1cc2ccccc2s1)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000038149850 563132230 /nfs/dbraw/zinc/13/22/30/563132230.db2.gz DESPDFUCPDKKPM-QGZVFWFLSA-N 1 0 491.539 3.598 1 0 JHAFRO COCCN(C(=O)Cc1ccc(Cl)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[C@H]1[NH+](C)C ZINC000040393403 563138473 /nfs/dbraw/zinc/13/84/73/563138473.db2.gz RMMUDGAIHYRSFJ-PXDATVDWSA-N 1 0 461.002 3.992 1 0 JHAFRO Cc1ncc(-c2nc(Nc3ccc(C(=O)N4CC[C@@H]([NH+](C)C)C4)cc3)ncc2F)n1C(C)C ZINC000040862436 563150308 /nfs/dbraw/zinc/15/03/08/563150308.db2.gz BACSZMCLZIDTIO-LJQANCHMSA-N 1 0 451.550 3.888 1 0 JHAFRO C[NH+](C)C[C@@H](O)Cn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)NC1=O ZINC000040866309 563151075 /nfs/dbraw/zinc/15/10/75/563151075.db2.gz RRJZVKWSZFBVPH-CQSZACIVSA-N 1 0 463.921 3.627 1 0 JHAFRO CN(CC[NH+](C)C)Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O ZINC000040954767 563160587 /nfs/dbraw/zinc/16/05/87/563160587.db2.gz MCTMVANAYQPALM-UHFFFAOYSA-N 1 0 495.653 3.505 1 0 JHAFRO COc1cc(C(C)C)c(Oc2cnc(NCC[NH+](C)C)nc2N)cc1I ZINC000040954761 563160619 /nfs/dbraw/zinc/16/06/19/563160619.db2.gz XSDJZRXMAHCOAO-UHFFFAOYSA-N 1 0 471.343 3.561 1 0 JHAFRO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCC(=O)Nc1c2ccccc2nc2c1CCCC2 ZINC000040972438 563161241 /nfs/dbraw/zinc/16/12/41/563161241.db2.gz JIZMQSOCFUDZSD-NRFANRHFSA-N 1 0 455.562 3.610 1 0 JHAFRO CCC[N@H+](CCN1CCN(C(=O)c2cnc3ccccc3c2)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000043069212 563166132 /nfs/dbraw/zinc/16/61/32/563166132.db2.gz CORRNILCUDTMSS-RUZDIDTESA-N 1 0 472.633 3.968 1 0 JHAFRO COc1cccc(C[N@@H+]2CC[C@@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)c1OC ZINC000045193360 563176643 /nfs/dbraw/zinc/17/66/43/563176643.db2.gz QCSOJRBGKOQXLE-OAQYLSRUSA-N 1 0 462.550 3.890 1 0 JHAFRO CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CC[NH+]3CCN(C)CC3)cc2)ncc1Cl ZINC000045230759 563181263 /nfs/dbraw/zinc/18/12/63/563181263.db2.gz ULFSNBUWGVVXLH-UHFFFAOYSA-N 1 0 480.016 3.767 1 0 JHAFRO CC(C)(C)OC(=O)n1ccc2cc(C[NH2+]C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)ccc21 ZINC000045301325 563185774 /nfs/dbraw/zinc/18/57/74/563185774.db2.gz BEGNUDOBMBZOAF-VWLOTQADSA-N 1 0 483.519 3.972 1 0 JHAFRO CCC[NH+]1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1 ZINC000045384774 563194304 /nfs/dbraw/zinc/19/43/04/563194304.db2.gz DIIRZJJQHDDARZ-DEOSSOPVSA-N 1 0 494.636 3.523 1 0 JHAFRO C[N@H+](CCCCOc1ccccc1Cl)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049124844 563202905 /nfs/dbraw/zinc/20/29/05/563202905.db2.gz URGWUSJRTPMAAA-JOCHJYFZSA-N 1 0 450.917 3.889 1 0 JHAFRO O=C(C1CC[NH+](Cc2ccnc3ccccc23)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1 ZINC000058575637 563207648 /nfs/dbraw/zinc/20/76/48/563207648.db2.gz AUMOEAVBRPKFTP-UHFFFAOYSA-N 1 0 469.589 3.954 1 0 JHAFRO COc1ccc([C@H]2C[N@H+](C)[C@]3(c4ccccc4N(Cc4ccccc4)C3=O)[C@@]23CC(=O)N(C)C3=O)cc1 ZINC000058575914 563207667 /nfs/dbraw/zinc/20/76/67/563207667.db2.gz CJCOZSIPNNIIKZ-FRDKBHKLSA-N 1 0 495.579 3.542 1 0 JHAFRO Cc1nccn1-c1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000058583417 563207881 /nfs/dbraw/zinc/20/78/81/563207881.db2.gz JJFDWPWNEGCWAO-HHHXNRCGSA-N 1 0 482.636 3.865 1 0 JHAFRO Cn1c2nc(NCc3cccc(NC(=O)C[NH3+])c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O ZINC000058592300 563208205 /nfs/dbraw/zinc/20/82/05/563208205.db2.gz SPKNCJPWJKOEQD-UHFFFAOYSA-N 1 0 483.359 3.812 1 0 JHAFRO CC[NH+](CC)CCNc1nc(N2CCc3ccccc3C2)nc(N2CCc3ccccc3C2)n1 ZINC000058602986 563208368 /nfs/dbraw/zinc/20/83/68/563208368.db2.gz DBIOKRSLTBIEFH-UHFFFAOYSA-N 1 0 457.626 3.751 1 0 JHAFRO COCC(=O)Nc1cccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@H+](Cc5ccccc5)[C@H]4C3)o2)c1 ZINC000058650846 563208565 /nfs/dbraw/zinc/20/85/65/563208565.db2.gz UUDXMIIAUDPHHM-IRLDBZIGSA-N 1 0 484.560 3.580 1 0 JHAFRO Cc1ccc([C@H]2[NH2+][C@]3(CCCN(Cc4ccco4)C3=O)[C@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]23)cc1 ZINC000061921223 563211010 /nfs/dbraw/zinc/21/10/10/563211010.db2.gz JMSLEVPZXQAXQI-DOUCHOMGSA-N 1 0 483.568 3.595 3 0 JHAFRO COCCN1C(=O)c2ccccc2[C@@H](C(=O)NCCC[NH+]2CCCC2)[C@@H]1c1c[nH]c2ccccc21 ZINC000003957824 562930910 /nfs/dbraw/zinc/93/09/10/562930910.db2.gz XNKBTTRVIUAKCQ-FTJBHMTQSA-N 1 0 474.605 3.697 3 0 JHAFRO CC(C)(C)NC(=O)c1cn(C2CCCCC2)cc(C(=O)N[C@H]2CC[N@H+](Cc3ccccc3)C2)c1=O ZINC000012053943 562959023 /nfs/dbraw/zinc/95/90/23/562959023.db2.gz GDAJOVQPNLRNIY-NRFANRHFSA-N 1 0 478.637 3.886 1 0 JHAFRO CCc1cc(Nc2cc(=O)n(CCCC[NH+]3CCC(O)(c4ccccc4)CC3)c(=O)[nH]2)ccc1C ZINC000013522435 562971028 /nfs/dbraw/zinc/97/10/28/562971028.db2.gz PHHQNJICBLTWTH-UHFFFAOYSA-N 1 0 476.621 3.915 1 0 JHAFRO CCC[C@@H](C)Nc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000013526979 562971712 /nfs/dbraw/zinc/97/17/12/562971712.db2.gz YSXLFHVYYAYXAV-MRXNPFEDSA-N 1 0 481.000 3.765 1 0 JHAFRO [NH3+]Cc1ccccc1NC(=O)CN1CCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O ZINC000013588652 562977678 /nfs/dbraw/zinc/97/76/78/562977678.db2.gz UXHIDRCQIZSUSM-VWLOTQADSA-N 1 0 470.573 3.562 1 0 JHAFRO C[NH2+]Cc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1 ZINC000013588663 562977681 /nfs/dbraw/zinc/97/76/81/562977681.db2.gz ABSGECIJVBAYGR-AREMUKBSSA-N 1 0 484.600 3.823 1 0 JHAFRO CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cc3)nc2n(C2CCCC2)c1=O ZINC000013641569 562980133 /nfs/dbraw/zinc/98/01/33/562980133.db2.gz HWESTUDJJGQKRI-UHFFFAOYSA-N 1 0 476.581 3.545 1 0 JHAFRO O=C(CCCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](CC2CCCCC2)CC1 ZINC000013725897 562984758 /nfs/dbraw/zinc/98/47/58/562984758.db2.gz RFLVWHYYLSCBCN-UHFFFAOYSA-N 1 0 465.598 3.678 1 0 JHAFRO COc1ccccc1N1CC[NH+](CCCNc2ccncc2C(=O)N(C(C)C)C(C)C)CC1 ZINC000013764491 562990454 /nfs/dbraw/zinc/99/04/54/562990454.db2.gz BELTUXGFDTXHSK-UHFFFAOYSA-N 1 0 453.631 3.973 1 0 JHAFRO COc1ccc(Cl)cc1N1CC[NH+](CCCNc2cc(-c3ccccc3)nn(C)c2=O)CC1 ZINC000013863388 563003354 /nfs/dbraw/zinc/00/33/54/563003354.db2.gz ZVWUWJMYOLNCLM-UHFFFAOYSA-N 1 0 468.001 3.734 1 0 JHAFRO CS(=O)(=O)CC[NH2+]CCCCOc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1 ZINC000014945053 563006514 /nfs/dbraw/zinc/00/65/14/563006514.db2.gz SPEQBPSZWOMRLO-UHFFFAOYSA-N 1 0 466.966 3.959 1 0 JHAFRO COc1cc2ccc1OCc1cccc(n1)COc1ccc(cc1OC)/C=N\CC[NH2+]CC/N=C\2 ZINC000017255461 563014017 /nfs/dbraw/zinc/01/40/17/563014017.db2.gz SVYDPNFMXNMMCA-MALYEEFDSA-N 1 0 474.561 3.698 1 0 JHAFRO C[C@H](CN1CCN(C[C@H](c2cccc(Cl)c2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927934 563018001 /nfs/dbraw/zinc/01/80/01/563018001.db2.gz YHDSDSYGZUMRGB-ATIYNZHBSA-N 1 0 469.073 3.765 1 0 JHAFRO CC[NH+]1CCN([C@@H](CN2CCN(C[C@@H](C)C(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1 ZINC000022927963 563018043 /nfs/dbraw/zinc/01/80/43/563018043.db2.gz RYDUDODXFYAIDL-KCWPFWIISA-N 1 0 466.645 3.641 1 0 JHAFRO COc1cc(NC(=O)c2cc(OCCC[NH+](C)C)nn2Cc2ccccc2)cc(OC)c1OC ZINC000026025388 563022069 /nfs/dbraw/zinc/02/20/69/563022069.db2.gz QMTVOSRPDBBHRW-UHFFFAOYSA-N 1 0 468.554 3.540 1 0 JHAFRO O=c1[nH]c2ccccc2c(=O)n1CCN1CC[NH+]([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccccc32)CC1 ZINC000026375918 563026149 /nfs/dbraw/zinc/02/61/49/563026149.db2.gz XJMYQSULBMVILP-AHKZPQOWSA-N 1 0 484.575 3.723 1 0 JHAFRO O=C(C[NH2+]C[C@@H]1CCCO1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 ZINC000026496218 563028731 /nfs/dbraw/zinc/02/87/31/563028731.db2.gz IEOQZHNKRYICKA-FQEVSTJZSA-N 1 0 472.630 3.857 1 0 JHAFRO O=C(CC1CC[NH2+]CC1)N1CCC(=C2c3ccc(Cl)cc3S(=O)(=O)Cc3cccnc32)CC1 ZINC000026502124 563029124 /nfs/dbraw/zinc/02/91/24/563029124.db2.gz YSSYYNFAMRSLHT-UHFFFAOYSA-N 1 0 486.037 3.836 1 0 JHAFRO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](Cc4csc5ccccc45)CC3)[C@H]1CO2 ZINC000026657477 563032569 /nfs/dbraw/zinc/03/25/69/563032569.db2.gz SNKCREOVGWDJDI-YKSBVNFPSA-N 1 0 479.602 3.848 1 0 JHAFRO CC[C@]12CCC[C@H]3[C@H](C(=O)OCCN4CC[NH+](C)CC4)Cc4c5cc(O)ccc5n(c4[C@H]31)C(=O)C2 ZINC000027900214 563053238 /nfs/dbraw/zinc/05/32/38/563053238.db2.gz MPLZJBCWVKXICR-XNGCKHOYSA-N 1 0 479.621 3.634 1 0 JHAFRO CCc1cc(NC(=O)NC[C@H]2CCC[N@H+](CCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 ZINC000028125700 563056904 /nfs/dbraw/zinc/05/69/04/563056904.db2.gz QYWRKBXZKYKQSY-HXUWFJFHSA-N 1 0 465.577 3.655 1 0 JHAFRO COc1cccc(-c2c3n(c(=O)n(C[C@@H]([NH3+])c4ccccc4)c2=O)[C@H](c2ccccc2)CO3)c1F ZINC000028135292 563057595 /nfs/dbraw/zinc/05/75/95/563057595.db2.gz UHWFKVBMPMUNLY-RTWAWAEBSA-N 1 0 473.504 3.507 1 0 JHAFRO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NN4CC[NH2+]CC4)cc3)nnc2c1 ZINC000028702869 563074779 /nfs/dbraw/zinc/07/47/79/563074779.db2.gz DMVGDFNUFICRKT-UHFFFAOYSA-N 1 0 467.577 3.911 1 0 JHAFRO COc1ccc([C@H]2C[N@H+](C)Cc3cc(OCCCN4CCN(C(=O)C(C)C)CC4)ccc32)cc1 ZINC000028818172 563080020 /nfs/dbraw/zinc/08/00/20/563080020.db2.gz IHQGRRRYHOHPFV-HHHXNRCGSA-N 1 0 465.638 3.842 1 0 JHAFRO COc1cc(Br)cc(C(=O)NCCCC[N@@H+]2CCc3cc4c(cc3C2)OCO4)c1OC ZINC000028882520 563084810 /nfs/dbraw/zinc/08/48/10/563084810.db2.gz RAWDJCRZPSHTRI-UHFFFAOYSA-N 1 0 491.382 3.763 1 0 JHAFRO COc1ccc(CC[NH2+]CCCCNC(=O)c2cc(Br)cc(OC)c2OC)cc1OC ZINC000028882537 563084835 /nfs/dbraw/zinc/08/48/35/563084835.db2.gz DCDYQGOMVMXRKQ-UHFFFAOYSA-N 1 0 495.414 3.826 1 0 JHAFRO CC(=O)N1CC[C@H](c2ccccc2)[C@@H]1C(=O)N1CCN(c2ccc(C)cc2[C@@H]([NH3+])C(C)C)CC1 ZINC000029041130 563091579 /nfs/dbraw/zinc/09/15/79/563091579.db2.gz OXYLGIZAXMYPCH-DURWQBQJSA-N 1 0 462.638 3.704 1 0 JHAFRO C[C@@H](CC[N@@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1 ZINC000029129998 563096856 /nfs/dbraw/zinc/09/68/56/563096856.db2.gz RRHZFCXDULLQHS-ICSRJNTNSA-N 1 0 465.577 3.871 1 0 JHAFRO COc1ccc([C@H](c2cccs2)c2ccc(OC[C@@H](O)C[NH2+]CCCN3CCOCC3)cc2)cc1 ZINC000029130388 563096960 /nfs/dbraw/zinc/09/69/60/563096960.db2.gz BFPQFNGSWKFGBF-CUBQBAPOSA-N 1 0 496.673 3.989 1 0 JHAFRO CN(C(=O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)C1CCN(c2cc[nH+]cc2)CC1 ZINC000029132526 563097368 /nfs/dbraw/zinc/09/73/68/563097368.db2.gz SAAPIUPGWBJXTA-UHFFFAOYSA-N 1 0 457.983 3.789 1 0 JHAFRO O=C1Nc2ccccc2S(=O)(=O)N1CC[NH+]1CCC(Cc2c[nH]c3ccc(F)cc23)CC1 ZINC000029552720 563106458 /nfs/dbraw/zinc/10/64/58/563106458.db2.gz LUBDXUGRYJBFRI-UHFFFAOYSA-N 1 0 456.543 3.798 1 0 JHAFRO CC(C)n1nc(C(=O)NCC[NH+]2CCC(NC(=O)Nc3ccc(F)cc3)CC2)c2ccccc21 ZINC000029568808 563107533 /nfs/dbraw/zinc/10/75/33/563107533.db2.gz DYNTUEJKWRKFJT-UHFFFAOYSA-N 1 0 466.561 3.772 1 0 JHAFRO CN(C(=O)/C=C/C1CCCCC1)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000034025744 563111821 /nfs/dbraw/zinc/11/18/21/563111821.db2.gz CRQKKEWUWLEQBM-ZLBGLQFLSA-N 1 0 492.660 3.920 1 0 JHAFRO CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2C[S@]1=O ZINC000035821826 563120578 /nfs/dbraw/zinc/12/05/78/563120578.db2.gz UDCUABBHLILTLQ-RLSJLOHHSA-N 1 0 498.689 3.712 1 0 JHAFRO [NH3+][C@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21 ZINC000035862341 563120801 /nfs/dbraw/zinc/12/08/01/563120801.db2.gz PWNIBLJUGZKMBS-VXKWHMMOSA-N 1 0 455.967 3.523 1 0 JHAFRO Cc1nc(N(C)CC[NH+](C)C)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc12 ZINC000036351920 563127175 /nfs/dbraw/zinc/12/71/75/563127175.db2.gz ZALRLWFCZSVMRA-UHFFFAOYSA-N 1 0 461.488 3.972 1 0 in-vivo JHAFRO COC(=O)[C@@]12CCCC[N@@H+]1[C@H](c1ccc(SC3CCCCC3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000036386469 563128739 /nfs/dbraw/zinc/12/87/39/563128739.db2.gz YMWIKLLMUXSHKT-HULNYRCFSA-N 1 0 456.608 3.795 3 0 JHAFRO Cc1ccc(C[NH2+]C[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@@H](O)CC(C)C)c(C)c1 ZINC000038455507 563134535 /nfs/dbraw/zinc/13/45/35/563134535.db2.gz LPIODVFRQMCPON-GOTSBHOMSA-N 1 0 493.570 3.734 1 0 JHAFRO C[N@H+](Cc1ccc(NC(=O)c2ccccc2)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040565061 563145480 /nfs/dbraw/zinc/14/54/80/563145480.db2.gz XXMOELLDJIUFFS-AREMUKBSSA-N 1 0 477.515 3.828 1 0 JHAFRO [NH3+]CCCN(Cc1nn2ccc(Cl)c2c(=O)n1Cc1ccccc1)C(=O)c1ccc(Cl)cc1 ZINC000040565953 563145655 /nfs/dbraw/zinc/14/56/55/563145655.db2.gz CDBGNKQFHKULQC-UHFFFAOYSA-N 1 0 484.387 3.842 1 0 JHAFRO OC[C@@]1(CCCc2ccccc2)C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H](O5)[C@@H]1O ZINC000040631832 563147150 /nfs/dbraw/zinc/14/71/50/563147150.db2.gz OWQDJHTYJXDHSA-OZEBCHMDSA-N 1 0 475.629 3.814 1 0 JHAFRO CNC(=[NH2+])SCCCN1C(=O)C2=C(C1=O)N1c3ccccc3C[C@H]1c1cccc3ccn2c31 ZINC000040834502 563148934 /nfs/dbraw/zinc/14/89/34/563148934.db2.gz RUKXABJVRPYOJF-IBGZPJMESA-N 1 0 457.559 3.574 1 0 JHAFRO O=C1NC(=O)c2c1c1c3cc(O)ccc3n(CCC[NH+]3CCOCC3)c1cc2-c1ccccc1 ZINC000040847752 563149442 /nfs/dbraw/zinc/14/94/42/563149442.db2.gz BVFLFSVYYYECQF-UHFFFAOYSA-N 1 0 455.514 3.773 1 0 JHAFRO COc1cc2nc(N3CCC([N@@H+]4CCC[C@H](O)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC ZINC000040954365 563160418 /nfs/dbraw/zinc/16/04/18/563160418.db2.gz AUZUCMHFUOGOFB-FQEVSTJZSA-N 1 0 498.027 3.891 1 0 JHAFRO C[C@@H](C[NH+](C)C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 ZINC000043075137 563166600 /nfs/dbraw/zinc/16/66/00/563166600.db2.gz ZKNHNSUTNUCHID-HNNXBMFYSA-N 1 0 475.592 3.920 1 0 JHAFRO CCC[N@H+](CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000043123396 563167836 /nfs/dbraw/zinc/16/78/36/563167836.db2.gz DQMMOHPPKACCQN-QHCPKHFHSA-N 1 0 460.622 3.901 1 0 in-vivo JHAFRO CN1CCC([NH2+]Cc2cccc(-c3ccc(S(=O)(=O)NCCc4ccccn4)c(F)c3)c2)CC1 ZINC000045229692 563180949 /nfs/dbraw/zinc/18/09/49/563180949.db2.gz ONGKLAPGDPYZNB-UHFFFAOYSA-N 1 0 482.625 3.593 1 0 JHAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(C(C)(C)C)c2)CCC[NH2+]C1 ZINC000045245404 563181732 /nfs/dbraw/zinc/18/17/32/563181732.db2.gz ACQZNRIKGPGXLO-WEWMWRJBSA-N 1 0 473.608 3.539 1 0 JHAFRO CCN(CC)C(=O)c1c2ncc(C)n2c2ncccc2c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000045320304 563188008 /nfs/dbraw/zinc/18/80/08/563188008.db2.gz DCSDEQKUDSLYPM-UHFFFAOYSA-N 1 0 456.594 3.995 1 0 JHAFRO CCOc1cc(C[NH+]2CCC(Nc3nc4cc(Cl)c(S(N)(=O)=O)cc4o3)CC2)ccc1OC ZINC000048998326 563196665 /nfs/dbraw/zinc/19/66/65/563196665.db2.gz GWSJPOPJXLJSLF-UHFFFAOYSA-N 1 0 495.001 3.612 1 0 in-vitro JHAFRO CC[NH+](CC)CCCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC)c3ccccc32)c2ccccc21 ZINC000049036497 563198936 /nfs/dbraw/zinc/19/89/36/563198936.db2.gz VEYRIJHOTZSUIN-HSZRJFAPSA-N 1 0 495.645 3.989 1 0 JHAFRO O=c1c2ccccc2cc2n1Cc1c-2nc2cc3c(cc2c1C[NH2+]CCCn1ccnc1)OCCO3 ZINC000058554939 563207263 /nfs/dbraw/zinc/20/72/63/563207263.db2.gz JWPXDYPNNBMDNC-UHFFFAOYSA-N 1 0 479.540 3.726 1 0 JHAFRO Cn1ccc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)ccc21 ZINC000058591244 563208137 /nfs/dbraw/zinc/20/81/37/563208137.db2.gz BDEYAIBDEBYGLN-SANMLTNESA-N 1 0 455.610 3.863 1 0 JHAFRO CC(C)[NH2+]CCS(=O)(=O)c1ccc2nc(NC(=O)NC(=O)c3ccccc3Cl)sc2c1 ZINC000059258867 563208987 /nfs/dbraw/zinc/20/89/87/563208987.db2.gz YJTVILWLIFNCIZ-UHFFFAOYSA-N 1 0 480.999 3.683 1 0 JHAFRO O=C1CC2(CCCC2)CC(=O)N1OCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000001542277 562920875 /nfs/dbraw/zinc/92/08/75/562920875.db2.gz KBFRCNWYVQHAIH-UHFFFAOYSA-N 1 0 453.505 3.859 1 0 JHAFRO NC(=[NH2+])c1cccc(-c2ncccc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000001996262 562924277 /nfs/dbraw/zinc/92/42/77/562924277.db2.gz GTJMGGYDINRIIF-UHFFFAOYSA-N 1 0 471.542 3.599 1 0 JHAFRO C[NH+](C)CC(C)(C)C[NH2+]CCCOc1ccc(C[C@H](NC(=O)OCc2ccccc2)C(=O)[O-])cc1 ZINC000003788163 562928041 /nfs/dbraw/zinc/92/80/41/562928041.db2.gz WMAJCPUSBHMEGC-DEOSSOPVSA-N 1 0 485.625 3.555 1 0 JHAFRO CC[C@@H](c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCC[NH3+])C(=O)c1ccc(C)cc1 ZINC000006717348 562938192 /nfs/dbraw/zinc/93/81/92/562938192.db2.gz IAQKENGIPCFHRW-QFIPXVFZSA-N 1 0 473.577 3.992 1 0 JHAFRO CC[C@@]1(C2CC[NH+](Cc3ccc(C)s3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O ZINC000012025668 562958554 /nfs/dbraw/zinc/95/85/54/562958554.db2.gz NJHAXDGJFZQSOI-CLOONOSVSA-N 1 0 469.607 3.809 1 0 JHAFRO NC(=[NH2+])c1cccc(/C(=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C(F)(F)F)c1 ZINC000013442353 562963603 /nfs/dbraw/zinc/96/36/03/562963603.db2.gz WAXJHHIORWYCRK-CPNJWEJPSA-N 1 0 488.491 3.869 1 0 JHAFRO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc([C@H](O)C(=O)N(C)C)c2)c1F ZINC000013474000 562966618 /nfs/dbraw/zinc/96/66/18/562966618.db2.gz JEHQZGZYUDYFOG-IBGZPJMESA-N 1 0 456.449 3.658 1 0 JHAFRO CC(=O)NCc1ccc2c(c1)c(C1CC[NH+](CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 ZINC000013477160 562967291 /nfs/dbraw/zinc/96/72/91/562967291.db2.gz KEEXCUUQRQNRNF-UHFFFAOYSA-N 1 0 477.584 3.610 1 0 JHAFRO CCC[C@H](C)Nc1nc(Cl)c(-c2ccccc2)n(CC(=O)NCc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000013526982 562971692 /nfs/dbraw/zinc/97/16/92/562971692.db2.gz YSXLFHVYYAYXAV-INIZCTEOSA-N 1 0 481.000 3.765 1 0 JHAFRO C[N@@H+]1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)ccc2C1 ZINC000013584056 562976093 /nfs/dbraw/zinc/97/60/93/562976093.db2.gz OPTTXIJYXTVYNO-UHFFFAOYSA-N 1 0 484.021 3.628 1 0 JHAFRO COc1ccc([C@@H]2Cc3cc(C(F)(F)F)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000013650832 562981565 /nfs/dbraw/zinc/98/15/65/562981565.db2.gz NBWSZUBDTQVNLG-UNMCSNQZSA-N 1 0 464.484 3.880 1 0 JHAFRO COc1cccc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC[NH+](C)C)C2=O)c1 ZINC000013732711 562985510 /nfs/dbraw/zinc/98/55/10/562985510.db2.gz HJQWPSHCCQIVGY-RUZDIDTESA-N 1 0 471.561 3.589 1 0 JHAFRO Cc1cc([C@@H]2SCC(=O)N2CCC[N@@H+](C)CCOc2ccc3c(c2)OCO3)cc(C)c1O ZINC000013799704 562993829 /nfs/dbraw/zinc/99/38/29/562993829.db2.gz IOFJRSRRVPHXOO-DEOSSOPVSA-N 1 0 458.580 3.713 1 0 JHAFRO CN(CC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)S(=O)(=O)c1ccccc1 ZINC000013802593 562994530 /nfs/dbraw/zinc/99/45/30/562994530.db2.gz VKHZOVXQNVSNRR-UHFFFAOYSA-N 1 0 492.649 3.714 1 0 JHAFRO O=C(N[C@H](CCC[NH+]1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccc(F)cc1 ZINC000013890114 563004292 /nfs/dbraw/zinc/00/42/92/563004292.db2.gz UWBTXICTIMBVNI-HSZRJFAPSA-N 1 0 469.511 3.967 1 0 JHAFRO CC(C)c1cnn2c1nc(N[C@@H]1CCC[C@H]([NH3+])C1)cc2Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000014948068 563006839 /nfs/dbraw/zinc/00/68/39/563006839.db2.gz GOXWKSGPJSRKKD-FUHWJXTLSA-N 1 0 471.631 3.528 1 0 JHAFRO COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CC[N@@H+](Cc1ccnc3ccccc13)CC2 ZINC000019745820 563015108 /nfs/dbraw/zinc/01/51/08/563015108.db2.gz IQIGSNFTMKIWSI-GOSISDBHSA-N 1 0 472.545 3.547 1 0 JHAFRO CN1CC[NH+](CCCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(=O)n(C)c3n2)CC1 ZINC000021289381 563016650 /nfs/dbraw/zinc/01/66/50/563016650.db2.gz QCDZPARUOUZGLL-UHFFFAOYSA-N 1 0 475.424 3.742 1 0 JHAFRO C[C@@H](CN1CCN(C[C@H](c2cccc(Cl)c2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccccc1 ZINC000022927929 563018040 /nfs/dbraw/zinc/01/80/40/563018040.db2.gz YHDSDSYGZUMRGB-BKMJKUGQSA-N 1 0 469.073 3.765 1 0 JHAFRO C[C@@H](CN1CCN(C[C@@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccc(Cl)cc1 ZINC000022928036 563018097 /nfs/dbraw/zinc/01/80/97/563018097.db2.gz ZRDZWAODNISQMA-LVXARBLLSA-N 1 0 487.063 3.904 1 0 JHAFRO C[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2ccc(Cl)c(N)c2)=[NH+]O1 ZINC000025975355 563020736 /nfs/dbraw/zinc/02/07/36/563020736.db2.gz YBRYARGLQPBMTO-HSZRJFAPSA-N 1 0 484.965 3.758 1 0 JHAFRO CN(C)C(=[NH2+])c1ccc(C(=O)N2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2)cc1 ZINC000026188398 563024192 /nfs/dbraw/zinc/02/41/92/563024192.db2.gz XNXMQITZOKVGFZ-UHFFFAOYSA-N 1 0 491.038 3.588 1 0 JHAFRO O=C(c1ccccc1)N1CC(CC[NH+]2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)C1 ZINC000026282806 563025533 /nfs/dbraw/zinc/02/55/33/563025533.db2.gz YJJGGKVLMZBFCS-UHFFFAOYSA-N 1 0 474.432 3.794 1 0 JHAFRO O=c1[nH]c2ccccc2c(=O)n1CCN1CC[NH+]([C@@H]2C[C@H](c3ccc(F)cc3)c3ccccc32)CC1 ZINC000026375919 563026107 /nfs/dbraw/zinc/02/61/07/563026107.db2.gz XJMYQSULBMVILP-XNMGPUDCSA-N 1 0 484.575 3.723 1 0 JHAFRO C[C@@H](c1ccc(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000026379537 563026486 /nfs/dbraw/zinc/02/64/86/563026486.db2.gz SXJIFPXBFXLADR-FQEVSTJZSA-N 1 0 490.691 3.934 1 0 JHAFRO Cc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1C ZINC000026825866 563035932 /nfs/dbraw/zinc/03/59/32/563035932.db2.gz CGQZKFYVAINFRN-DHLKQENFSA-N 1 0 454.592 3.988 1 0 JHAFRO CCc1cc(NC(=O)NC[C@@H]2CCC[N@H+](CCc3ccccc3F)C2)cc(-c2nnnn2C)c1 ZINC000028337258 563060149 /nfs/dbraw/zinc/06/01/49/563060149.db2.gz MPAIXZGUERRIQY-IBGZPJMESA-N 1 0 465.577 3.655 1 0 JHAFRO CCCCN1C(=O)[C@@H]([C@@H](O)C(C)C)NC(=O)C12CC[NH+](Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000028817815 563079924 /nfs/dbraw/zinc/07/99/24/563079924.db2.gz WUTCDIFLPLKLBC-FTJBHMTQSA-N 1 0 493.648 3.958 1 0 JHAFRO CC(C)C[C@H]1NC(=O)C2(CC[NH+](Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC[C@@H](C)O)C1=O ZINC000028817806 563079963 /nfs/dbraw/zinc/07/99/63/563079963.db2.gz OJHDBBXDBNHARM-ATIYNZHBSA-N 1 0 493.648 3.958 1 0 JHAFRO CN(C(=O)N1CC[C@H](n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)C1)[C@H]1CC[N@H+](C)C1 ZINC000028818475 563080170 /nfs/dbraw/zinc/08/01/70/563080170.db2.gz JBZGTCHTLDTIHZ-ROUUACIJSA-N 1 0 472.014 3.781 1 0 JHAFRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000028895873 563085715 /nfs/dbraw/zinc/08/57/15/563085715.db2.gz QJOHVBLHDNNUNC-AREMUKBSSA-N 1 0 477.630 3.774 1 0 JHAFRO [NH3+][C@@H]1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)C1 ZINC000028903015 563086277 /nfs/dbraw/zinc/08/62/77/563086277.db2.gz VSXDSBHUFXBAHM-OAQYLSRUSA-N 1 0 456.529 3.543 1 0 JHAFRO Cc1cc(COc2ccc(C(=O)N[C@@H]3C[N@H+](C)CC[C@@H]3c3n[nH]c(=S)[nH]3)cc2)c2ccccc2n1 ZINC000028903262 563086418 /nfs/dbraw/zinc/08/64/18/563086418.db2.gz HOQRRVLBMMILPN-JTHBVZDNSA-N 1 0 488.617 3.747 1 0 JHAFRO COc1ccc([C@H]2CCN(C(C)=O)[C@H]2C(=O)N2CCN(c3ccc(C)cc3[C@@H]([NH3+])C(C)C)CC2)cc1 ZINC000029041116 563091543 /nfs/dbraw/zinc/09/15/43/563091543.db2.gz FXSRIUSXIWVXSW-FQLPYIGMSA-N 1 0 492.664 3.713 1 0 JHAFRO O=C(CCC[NH+]1CCN(c2ccccc2)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1 ZINC000029123231 563094153 /nfs/dbraw/zinc/09/41/53/563094153.db2.gz NHVXTLTUAOQVNV-UHFFFAOYSA-N 1 0 499.590 3.743 1 0 JHAFRO Cc1cccc(Cl)c1S(=O)(=O)NCCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1 ZINC000029125639 563094805 /nfs/dbraw/zinc/09/48/05/563094805.db2.gz STJZOQCHFDLLAW-UHFFFAOYSA-N 1 0 457.423 3.954 1 0 JHAFRO OC1CC[NH+](CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1 ZINC000029129002 563096600 /nfs/dbraw/zinc/09/66/00/563096600.db2.gz OOWWSELYEWEGFH-UHFFFAOYSA-N 1 0 495.971 3.559 1 0 JHAFRO CS(=O)(=O)Nc1ccc(OC[C@@H](O)C[NH+]2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000029344570 563101297 /nfs/dbraw/zinc/10/12/97/563101297.db2.gz PIMRLXUUQVWHNR-FQEVSTJZSA-N 1 0 472.529 3.696 1 0 JHAFRO Cc1ccc(-c2nn(CCCC[NH+]3CCN(c4ncccn4)CC3)c(=O)c3ccccc32)cc1 ZINC000034801016 563115423 /nfs/dbraw/zinc/11/54/23/563115423.db2.gz SBHSZEUPFNWKLV-UHFFFAOYSA-N 1 0 454.578 3.764 1 0 JHAFRO Cn1c(=O)cc(NC2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2cc(OC(F)F)ccc21 ZINC000036351517 563126861 /nfs/dbraw/zinc/12/68/61/563126861.db2.gz LZVOCVBJCLTFOL-UHFFFAOYSA-N 1 0 457.477 3.945 1 0 JHAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)c1csc2ccccc21)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000038149864 563132258 /nfs/dbraw/zinc/13/22/58/563132258.db2.gz WKKALYPQVFQIRI-GOSISDBHSA-N 1 0 491.539 3.598 1 0 JHAFRO COCCN(C(=O)Cc1ccc(Cl)cc1)[C@H]1c2cc(OC)c(OC)cc2CC[C@H]1[NH+](C)C ZINC000040393401 563138437 /nfs/dbraw/zinc/13/84/37/563138437.db2.gz RMMUDGAIHYRSFJ-BWKNWUBXSA-N 1 0 461.002 3.992 1 0 JHAFRO C[NH+](C)CCCn1cc(-c2ccc3c(c2)N(c2nc4c(s2)C(=O)NC(C)(C)C4)CCO3)cn1 ZINC000040429054 563143255 /nfs/dbraw/zinc/14/32/55/563143255.db2.gz VTFPWAYSHDXJCC-UHFFFAOYSA-N 1 0 466.611 3.553 1 0 JHAFRO CN1CC[NH+](CCCn2c3ccc(O)cc3c3c2cc(-c2ccccc2)c2c3C(=O)NC2=O)CC1 ZINC000040845131 563149099 /nfs/dbraw/zinc/14/90/99/563149099.db2.gz FNLZQIHHIXKRNH-UHFFFAOYSA-N 1 0 468.557 3.688 1 0 JHAFRO COc1ccc(C(=O)Nc2cc(CN3CC[NH2+]CC3)cc(-c3nc4ncccc4o3)c2)cc1OC ZINC000040891685 563153064 /nfs/dbraw/zinc/15/30/64/563153064.db2.gz KWZCBLFOBDESIS-UHFFFAOYSA-N 1 0 473.533 3.565 1 0 JHAFRO Cc1ncc(-c2nc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3)ncc2F)n1C(C)C ZINC000040981247 563162515 /nfs/dbraw/zinc/16/25/15/563162515.db2.gz QRXILYGJPUNEPE-UHFFFAOYSA-N 1 0 451.550 3.936 1 0 JHAFRO Cc1ccc(C(=O)N2CCC(=CC(=O)N[C@@H]3CC[N@H+](Cc4ccc5cc(F)ccc5c4)C3)CC2)nn1 ZINC000043152077 563167927 /nfs/dbraw/zinc/16/79/27/563167927.db2.gz OIXSYJAHIPQFMO-RUZDIDTESA-N 1 0 487.579 3.630 1 0 JHAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)c4ccc(Cl)c(OC)c4)CC3)c2c1 ZINC000045168819 563173920 /nfs/dbraw/zinc/17/39/20/563173920.db2.gz JBZSXANHHGGDQQ-QHCPKHFHSA-N 1 0 469.969 3.833 1 0 JHAFRO [NH2+]=C1N[C@@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12 ZINC000045245626 563181704 /nfs/dbraw/zinc/18/17/04/563181704.db2.gz FYQZYBSHWLRFKL-QFIPXVFZSA-N 1 0 452.440 3.718 1 0 JHAFRO O=C(N[C@@H](C[NH+]1CCCC1)c1ccccc1)[C@@H]1CCCCN1S(=O)(=O)c1ccc(Cl)cc1 ZINC000045300724 563185561 /nfs/dbraw/zinc/18/55/61/563185561.db2.gz DCWFFAOCHUXWAD-GOTSBHOMSA-N 1 0 476.042 3.837 1 0 JHAFRO CC(C)CN([C@@H](C)C(=O)N[C@@H](C[NH+]1CCCC1)c1ccccc1)S(=O)(=O)Cc1ccccc1 ZINC000045314936 563187320 /nfs/dbraw/zinc/18/73/20/563187320.db2.gz ZIHKNZYAUAFXPH-DHLKQENFSA-N 1 0 471.667 3.816 1 0 JHAFRO C[NH+]1CCN(c2ccc(NC=C3c4cc(-c5ccc(C=O)cc5)ccc4C(=O)NC3=O)cc2)CC1 ZINC000045498380 563196183 /nfs/dbraw/zinc/19/61/83/563196183.db2.gz VJTNEPSXEDHFKQ-ONUIUJJFSA-N 1 0 466.541 3.641 1 0 JHAFRO COc1cc2nc(N3CCC([N@H+](C)CCO)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC ZINC000045498575 563196293 /nfs/dbraw/zinc/19/62/93/563196293.db2.gz PZEJODHBRWCCMY-UHFFFAOYSA-N 1 0 471.989 3.937 1 0 JHAFRO CN1CCN(CC(=O)O[C@@H]2CC3([NH+](C)C)C[C@H](c4ccccc4)C2[C@@H](c2ccccc2)C3)CC1 ZINC000058559643 563207324 /nfs/dbraw/zinc/20/73/24/563207324.db2.gz VANYNAYYQKUCBP-YSPZNPPASA-N 1 0 461.650 3.827 1 0 JHAFRO CC(C)NC(=O)Cn1c(=O)c2cc(N3CC[C@]4(CCC[N@@H+]4C)C3)cn2cc1-c1cccc(Cl)c1 ZINC000058582778 563207823 /nfs/dbraw/zinc/20/78/23/563207823.db2.gz HKIIZPBXUBBABL-AREMUKBSSA-N 1 0 482.028 3.621 1 0 JHAFRO COc1ccc(C[C@H]([NH3+])c2csc(NC(=O)NCCc3ccc(OC)c(OC)c3)n2)cc1 ZINC000061907103 563210561 /nfs/dbraw/zinc/21/05/61/563210561.db2.gz CAPJNBWREHDGBW-SFHVURJKSA-N 1 0 456.568 3.776 3 0 JHAFRO CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](CC)[NH2+][C@]21c2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000012420024 520562189 /nfs/dbraw/zinc/56/21/89/520562189.db2.gz VAEARAFEYFYBKU-VABHDBBGSA-N 1 0 465.981 3.865 2 0 JHAFRO O=C(N[C@@H](CCC[NH+]1CCN(c2ncc(F)cn2)CC1)c1ccc(F)cc1)c1ccc(F)cc1 ZINC000000591988 562918136 /nfs/dbraw/zinc/91/81/36/562918136.db2.gz UWBTXICTIMBVNI-QHCPKHFHSA-N 1 0 469.511 3.967 1 0 JHAFRO COc1ccc(OCCC[N@@H+]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1 ZINC000002003430 562924353 /nfs/dbraw/zinc/92/43/53/562924353.db2.gz WHYMKNOBMLCARB-FQEVSTJZSA-N 1 0 454.567 3.644 1 0 JHAFRO CCc1cc(NC(=O)NC[C@H]2C[N@H+](CCc3ccc(F)cc3)CC[C@@H]2C)cc(-c2nnnn2C)c1 ZINC000003948520 562930551 /nfs/dbraw/zinc/93/05/51/562930551.db2.gz WNUYDCDUHGVMLS-AVRDEDQJSA-N 1 0 479.604 3.901 1 0 JHAFRO Cn1cnc(-c2ccc3c(c2)c(C2CC[NH+](CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1 ZINC000013493005 562970044 /nfs/dbraw/zinc/97/00/44/562970044.db2.gz CBFLLWSFCPBXDU-UHFFFAOYSA-N 1 0 487.583 3.770 1 0 JHAFRO [NH3+]Cc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(C4CCCCC4)cc3)C2=O)c1 ZINC000013588680 562977762 /nfs/dbraw/zinc/97/77/62/562977762.db2.gz SNMYABPHLKGWFL-VWLOTQADSA-N 1 0 476.621 3.943 1 0 JHAFRO [NH3+]CCc1c[nH]c2ccc(C[C@@H]3NC(=O)N(Cc4ccc(C(=O)Nc5ccccc5)cc4)C3=O)cc12 ZINC000013603512 562978513 /nfs/dbraw/zinc/97/85/13/562978513.db2.gz CENVHPPLFNHJGV-VWLOTQADSA-N 1 0 481.556 3.585 1 0 JHAFRO Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCC[NH2+]CC4)cn3)ncc12 ZINC000013641661 562980268 /nfs/dbraw/zinc/98/02/68/562980268.db2.gz UMGDWRVORSQYCX-UHFFFAOYSA-N 1 0 498.429 3.916 1 0 JHAFRO CC(C)(O)[C@H]1SCN(CCCC[NH+]2CCN(c3csc4cc(F)ccc43)CC2)C1=O ZINC000013759437 562989246 /nfs/dbraw/zinc/98/92/46/562989246.db2.gz QYJJLSBKUVWTLC-FQEVSTJZSA-N 1 0 451.633 3.615 1 0 JHAFRO OCC[C@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013802545 562994544 /nfs/dbraw/zinc/99/45/44/562994544.db2.gz RIYUAVWOWLOOFN-SANMLTNESA-N 1 0 458.610 3.859 1 0 JHAFRO C[C@@H](O)[C@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013802553 562994557 /nfs/dbraw/zinc/99/45/57/562994557.db2.gz AMZZHMUOOCFWEG-HRFSGMKKSA-N 1 0 458.610 3.857 1 0 JHAFRO O=C(c1cccc(I)c1)N1CC[C@@H](O)[C@H]([NH+]2CCC(c3ccccc3)CC2)C1 ZINC000013826425 562998476 /nfs/dbraw/zinc/99/84/76/562998476.db2.gz LDCPEKVAOMAVNC-FGZHOGPDSA-N 1 0 490.385 3.746 1 0 JHAFRO CS(=O)(=O)Nc1ccccc1N1CC[NH+](CCCCCC(=O)N[C@H]2CCCc3ccccc32)CC1 ZINC000014976024 563010321 /nfs/dbraw/zinc/01/03/21/563010321.db2.gz PUVLRPJSGDJKOF-DEOSSOPVSA-N 1 0 498.693 3.934 1 0 JHAFRO CCOC(=O)N1CCC(NC(=O)[C@H]2CCC[N@H+](Cc3nc(-c4cccc(C)c4)oc3C)C2)CC1 ZINC000015879149 563011684 /nfs/dbraw/zinc/01/16/84/563011684.db2.gz QOMBVOFZPURYGG-NRFANRHFSA-N 1 0 468.598 3.908 3 0 JHAFRO CC[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)sc2nc(-c4ccc(OC)cc4)cn32)CC1 ZINC000020490327 563016140 /nfs/dbraw/zinc/01/61/40/563016140.db2.gz HRPGNTROMRVUIW-UHFFFAOYSA-N 1 0 477.634 3.982 1 0 JHAFRO COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(C)c(Br)[nH]3)cc2)cc1OC ZINC000026019997 563021933 /nfs/dbraw/zinc/02/19/33/563021933.db2.gz GCZOJYSLSKVFNN-SFHVURJKSA-N 1 0 490.398 3.737 1 0 JHAFRO [NH3+]C1(C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC3(CCc4ccccc43)CC2)CCCC1 ZINC000026257139 563024615 /nfs/dbraw/zinc/02/46/15/563024615.db2.gz PIORNPGDTLOSJW-AREMUKBSSA-N 1 0 484.644 3.973 1 0 JHAFRO O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1)[C@@H]1CCC[NH2+]C1 ZINC000026268032 563024961 /nfs/dbraw/zinc/02/49/61/563024961.db2.gz RHGWYEDYSVYKJL-AJTFRIOCSA-N 1 0 484.644 3.701 1 0 JHAFRO CCN(C(=O)NC)C1CC[NH+](CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026503663 563029325 /nfs/dbraw/zinc/02/93/25/563029325.db2.gz LNVYOJZDFJEMLZ-QHCPKHFHSA-N 1 0 486.682 3.607 1 0 JHAFRO COc1cc2c(cc1OC)C1=NO[C@H](CN3CC[NH+](Cc4cccc5ccccc54)CC3)[C@H]1CO2 ZINC000026644028 563031660 /nfs/dbraw/zinc/03/16/60/563031660.db2.gz JNMSRIDVZNTYJE-YIXXDRMTSA-N 1 0 473.573 3.786 1 0 JHAFRO CN(C)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5 ZINC000026659460 563032662 /nfs/dbraw/zinc/03/26/62/563032662.db2.gz NSBGQGZXPFIIEB-CSZVXOJQSA-N 1 0 457.574 3.639 1 0 JHAFRO NC(=S)Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5 ZINC000026665086 563032930 /nfs/dbraw/zinc/03/29/30/563032930.db2.gz JOWPEDUJAMNFQK-GYHUNEDQSA-N 1 0 488.613 3.849 1 0 JHAFRO CC[C@]1(O)c2cc3n(c(=O)c2COC1=O)Cc1c-3nc2ccccc2c1C[NH2+]C1CCCCC1 ZINC000026741247 563034669 /nfs/dbraw/zinc/03/46/69/563034669.db2.gz WVNMYULQFSSUNK-MHZLTWQESA-N 1 0 459.546 3.502 1 0 JHAFRO O=C1CC[C@@](CC[NH+]2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1CC1CC1 ZINC000027629866 563047504 /nfs/dbraw/zinc/04/75/04/563047504.db2.gz OMVAUXCXIPKTJF-DEOSSOPVSA-N 1 0 466.453 3.670 1 0 JHAFRO NC(=[NH2+])c1cccc(-c2ncsc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000027723924 563050365 /nfs/dbraw/zinc/05/03/65/563050365.db2.gz JNNPYAHKDUHWPI-UHFFFAOYSA-N 1 0 477.571 3.661 1 0 JHAFRO C[NH+](C)CCNC(=O)[C@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C ZINC000028127427 563057034 /nfs/dbraw/zinc/05/70/34/563057034.db2.gz HKOWFTDWDADHOJ-HSZRJFAPSA-N 1 0 453.583 3.778 1 0 JHAFRO CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N(C)[C@H]2CC[NH2+]C2)C1 ZINC000028132317 563057408 /nfs/dbraw/zinc/05/74/08/563057408.db2.gz SDBVPJBCYGPPHN-VXKWHMMOSA-N 1 0 474.527 3.932 1 0 JHAFRO CC(=O)Nc1ccc(I)c2c1C[C@@H]([NH+]1CCC(c3ccccc3)CC1)[C@H](O)C2 ZINC000028234189 563058358 /nfs/dbraw/zinc/05/83/58/563058358.db2.gz MOUUGNUWHFATKV-DHIUTWEWSA-N 1 0 490.385 3.957 1 0 JHAFRO CCCc1cc(OCC[NH+](C)C)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 ZINC000028251287 563059060 /nfs/dbraw/zinc/05/90/60/563059060.db2.gz NBSIKCJLJHXQHR-UHFFFAOYSA-N 1 0 458.566 3.637 1 0 JHAFRO O=C(C[NH+]1CCCC1)Nc1ccc2c(c1)C[C@H]1CC[C@@H](C2)[C@H]1NS(=O)(=O)c1ccc(Cl)s1 ZINC000028348875 563060990 /nfs/dbraw/zinc/06/09/90/563060990.db2.gz JSKRBVNGOUHWRN-YGKZAACZSA-N 1 0 494.082 3.908 1 0 JHAFRO Cc1cc(C2=[NH+]CCN2C)cc2nc(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000028703697 563075054 /nfs/dbraw/zinc/07/50/54/563075054.db2.gz DJXOQVPIGHGJIJ-FQEVSTJZSA-N 1 0 476.968 3.718 1 0 JHAFRO Cc1cc(C2=[NH+]CCN2C)cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000028703695 563075096 /nfs/dbraw/zinc/07/50/96/563075096.db2.gz DJXOQVPIGHGJIJ-HXUWFJFHSA-N 1 0 476.968 3.718 1 0 JHAFRO COc1ccc2nccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(c3)OCCCO5)C4)c2n1 ZINC000028817435 563079779 /nfs/dbraw/zinc/07/97/79/563079779.db2.gz AMUQZFRESNCNMK-LJQANCHMSA-N 1 0 457.534 3.633 1 0 JHAFRO C[NH+](C)C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccccc1)C2 ZINC000029127764 563095860 /nfs/dbraw/zinc/09/58/60/563095860.db2.gz HKUNJKBHBDFSIE-VWLOTQADSA-N 1 0 466.582 3.594 1 0 JHAFRO O=C(C[NH2+]Cc1ccc(Cl)cc1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1 ZINC000029559775 563106870 /nfs/dbraw/zinc/10/68/70/563106870.db2.gz OQMVEWCTQRVEHK-SANMLTNESA-N 1 0 489.019 3.997 1 0 JHAFRO O[C@H](COc1ccccc1)C[NH+]1CCC(Nc2nc3cccnc3n2Cc2ccccc2)CC1 ZINC000029568365 563107523 /nfs/dbraw/zinc/10/75/23/563107523.db2.gz CGYQPWOEGMAZMS-QHCPKHFHSA-N 1 0 457.578 3.796 1 0 JHAFRO Cc1cc(C(N)=O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1 ZINC000036216194 563124399 /nfs/dbraw/zinc/12/43/99/563124399.db2.gz WVYNHNGKKPVPMO-BDYUSTAISA-N 1 0 493.611 3.988 1 0 JHAFRO Cc1sc2nc(SCCC[NH+]3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2c1C ZINC000038348252 563133966 /nfs/dbraw/zinc/13/39/66/563133966.db2.gz VWVPNALHKWLANG-UHFFFAOYSA-N 1 0 480.663 3.641 1 0 JHAFRO C[C@H]([NH3+])C(=O)N(C)Cc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3)o2)c1 ZINC000040394760 563138878 /nfs/dbraw/zinc/13/88/78/563138878.db2.gz HDTUSMUDQRLCHH-AWEZNQCLSA-N 1 0 470.455 3.914 1 0 JHAFRO COCCN(C(=O)COc1ccc(Cl)cc1)[C@@H]1c2cc(OC)c(OC)cc2CC[C@H]1[NH+](C)C ZINC000040865728 563151036 /nfs/dbraw/zinc/15/10/36/563151036.db2.gz URNXZPMTXANSSI-PXDATVDWSA-N 1 0 477.001 3.829 1 0 JHAFRO COc1ccccc1-c1nnc(-c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)[NH3+])c2)o1 ZINC000040879798 563152830 /nfs/dbraw/zinc/15/28/30/563152830.db2.gz JPNQHZQWMSMCHP-ZDUSSCGKSA-N 1 0 486.454 3.580 1 0 JHAFRO Cc1c(Cn2ncc(N3CC[NH2+]CC3)cc2=O)cccc1NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000040917485 563155916 /nfs/dbraw/zinc/15/59/16/563155916.db2.gz MAQUYJAFLAKYAE-UHFFFAOYSA-N 1 0 479.584 3.929 1 0 JHAFRO O=C1CC[C@@](c2cccc(O)c2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C(=O)N1 ZINC000040974164 563161666 /nfs/dbraw/zinc/16/16/66/563161666.db2.gz SZXJEBDSXHCANT-QHCPKHFHSA-N 1 0 457.368 3.741 1 0 JHAFRO CCC[N@H+](CCN1CCN(C(=O)c2cnc3ccccc3c2)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000043069216 563166228 /nfs/dbraw/zinc/16/62/28/563166228.db2.gz CORRNILCUDTMSS-VWLOTQADSA-N 1 0 472.633 3.968 1 0 JHAFRO CC[NH+]1CCN(c2cn(S(=O)(=O)c3ccc(F)cc3)c3ccc(Br)cc32)CC1 ZINC000043176088 563168124 /nfs/dbraw/zinc/16/81/24/563168124.db2.gz ZCSOLFIUOVCXFH-UHFFFAOYSA-N 1 0 466.376 3.922 1 0 JHAFRO COc1ccc(C[NH2+]C2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NC2CCC2)c(F)c1 ZINC000045189697 563175268 /nfs/dbraw/zinc/17/52/68/563175268.db2.gz LKAGLAFGWJOVQT-UHFFFAOYSA-N 1 0 461.603 3.516 1 0 JHAFRO C[NH+]1CCN(c2cc3c(cn2)ncnc3Nc2ccc3c(cnn3Cc3ccccc3)c2)CC1 ZINC000045228758 563180580 /nfs/dbraw/zinc/18/05/80/563180580.db2.gz WWAHWFCQESJGIU-UHFFFAOYSA-N 1 0 450.550 3.918 1 0 JHAFRO COc1cc(F)c2ncc(Cl)c(CCN3CCC([NH2+]Cc4cc5c(cn4)OCCO5)CC3)c2c1 ZINC000045229158 563180691 /nfs/dbraw/zinc/18/06/91/563180691.db2.gz VBVPPVQNNRYSPE-UHFFFAOYSA-N 1 0 486.975 3.999 1 0 JHAFRO CC[C@H](C)[C@@H]([NH3+])C(=O)N1CC(=O)N(CCC[C@H](C)Nc2cc(OC)cc3cccnc32)C1(C)C ZINC000045254592 563182439 /nfs/dbraw/zinc/18/24/39/563182439.db2.gz DZAYSNMORFTPOY-IUKKYPGJSA-N 1 0 469.630 3.604 1 0 JHAFRO COc1cc2cccnc2c(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@H]([NH3+])CC(C)C)C2(C)C)c1 ZINC000045289677 563184812 /nfs/dbraw/zinc/18/48/12/563184812.db2.gz HBFCERFDHZLEFB-GHTZIAJQSA-N 1 0 469.630 3.604 1 0 JHAFRO COC(=O)c1ccc2c(c1)c[n+](SCc1cccc(Cl)c1)n(Nc1nc(C)cc(C)n1)c2=O ZINC000049031952 563197932 /nfs/dbraw/zinc/19/79/32/563197932.db2.gz YLBVEDBKVYZZNS-UHFFFAOYSA-O 1 0 482.973 3.708 1 0 JHAFRO Cc1cccc(C)c1C(=O)N1C[C@@H]2C[N@@H+](CC[C@H](NC(=O)[C@H]3CCOC3)c3ccccc3)C[C@@H]2C1 ZINC000049088035 563201600 /nfs/dbraw/zinc/20/16/00/563201600.db2.gz QMEBBFPAAQCYOC-SSUZURRFSA-N 1 0 475.633 3.591 1 0 JHAFRO O=C1N[C@](c2ccccc2)(C2CC2)C(=O)N1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000049089078 563201851 /nfs/dbraw/zinc/20/18/51/563201851.db2.gz LYCDBPBFEXVJIO-RUZDIDTESA-N 1 0 452.986 3.709 1 0 JHAFRO CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)[NH2+][C@]3(CCCN(Cc4ccc(C(F)(F)F)cc4)C3=O)[C@H]2C1=O ZINC000061921229 563210994 /nfs/dbraw/zinc/21/09/94/563210994.db2.gz TYEANSWOHXXNEV-PIXQIBFHSA-N 1 0 499.533 3.841 3 0 JHAFRO CN1C(=O)[C@H]2[C@@H](c3ccc(C(F)(F)F)cc3)[NH2+][C@]3(CCCN(CC4CCCCC4)C3=O)[C@H]2C1=O ZINC000061921195 563211008 /nfs/dbraw/zinc/21/10/08/563211008.db2.gz RNOWBJJXZZVWFW-DBYOASNMSA-N 1 0 477.527 3.522 3 0 JHAFRO NC(=[NH2+])N1CCC(COc2cc(Cl)cc(OS(=O)(=O)c3ccccc3Cl)c2)CC1 ZINC000001893789 562924026 /nfs/dbraw/zinc/92/40/26/562924026.db2.gz XGGCAWQOJGOAFT-UHFFFAOYSA-N 1 0 458.367 3.745 1 0 JHAFRO O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)C4CC[NH+](CC5CCCCC5)CC4)cc3cc-2[nH]1 ZINC000001534733 562920624 /nfs/dbraw/zinc/92/06/24/562920624.db2.gz YYMLRHXZIDKTKX-UHFFFAOYSA-N 1 0 486.638 3.633 1 0 JHAFRO CCN1CN(c2ccccc2)C2(CC[NH+](C[C@H](CC3OCCO3)c3ccc(F)cc3)CC2)C1=O ZINC000003593369 562927306 /nfs/dbraw/zinc/92/73/06/562927306.db2.gz BDHDBAFDZBVZQM-QFIPXVFZSA-N 1 0 467.585 3.833 1 0 JHAFRO CC(C)[N@H+](CCNC(=O)[C@H]1CCCN(c2ncnc3c2nc2n3CCCCC2)C1)Cc1ccccc1 ZINC000009211141 562955730 /nfs/dbraw/zinc/95/57/30/562955730.db2.gz POXDKIBVWUQNDS-QHCPKHFHSA-N 1 0 489.668 3.796 3 0 JHAFRO Cc1nc2nc(SCC(=O)NCCC[NH+]3CCCC3)nn2c(C)c1Cc1ccccc1Cl ZINC000009841173 562956943 /nfs/dbraw/zinc/95/69/43/562956943.db2.gz NFAFJLMWYOHMGJ-UHFFFAOYSA-N 1 0 473.046 3.680 3 0 JHAFRO O=C(c1ccc2c(c1)OCO2)N1CCOc2ccc(C[NH+]3CCC(Oc4cccnc4)CC3)cc2C1 ZINC000011995976 562958298 /nfs/dbraw/zinc/95/82/98/562958298.db2.gz VLRCDYYFNZRHLF-UHFFFAOYSA-N 1 0 487.556 3.889 1 0 JHAFRO CCCC[N@H+](C)CCCNC(=O)C1CCC(CNS(=O)(=O)c2c(C)cc(C)cc2C)CC1 ZINC000013130891 562961533 /nfs/dbraw/zinc/96/15/33/562961533.db2.gz DFJXJRNQGGKPEZ-UHFFFAOYSA-N 1 0 465.704 3.935 3 0 JHAFRO CCNc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CCCCC2)cc(N2CCCC2=O)c1 ZINC000013133641 562961546 /nfs/dbraw/zinc/96/15/46/562961546.db2.gz PVDHVIVUNLQJLY-RRPNLBNLSA-N 1 0 492.664 3.870 1 0 in-vitro JHAFRO NC(=[NH2+])c1ccc(O)c(/C=C/CNc2ccc(OC3CCN(C(N)=O)CC3)c(C(F)(F)F)c2)c1 ZINC000013441121 562963259 /nfs/dbraw/zinc/96/32/59/562963259.db2.gz GLBXBDIEHKDXLC-OWOJBTEDSA-N 1 0 477.487 3.742 1 0 JHAFRO CC(C)/C(=C/C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=[NH2+])c1 ZINC000013442349 562963570 /nfs/dbraw/zinc/96/35/70/562963570.db2.gz PNNUMQUWMAWCKK-JCMHNJIXSA-N 1 0 462.575 3.963 1 0 JHAFRO COc1ccc(CNc2nc3c(ncn3C3CC[NH2+]CC3)c(NCc3ccc(OC)cc3)n2)cc1 ZINC000013470854 562965387 /nfs/dbraw/zinc/96/53/87/562965387.db2.gz AXSWWGAPZLXZQN-UHFFFAOYSA-N 1 0 473.581 3.992 1 0 JHAFRO COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)[NH2+]C3CCC3)c2=O)c1F ZINC000013559591 562974981 /nfs/dbraw/zinc/97/49/81/562974981.db2.gz BYDVDJCXCAYWGJ-HNNXBMFYSA-N 1 0 487.522 3.990 1 0 JHAFRO CCOC(=O)c1[nH]c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2c1C1=CC[N@H+](C)CC1 ZINC000013605941 562978775 /nfs/dbraw/zinc/97/87/75/562978775.db2.gz MSALZTSJFZLEPL-UHFFFAOYSA-N 1 0 457.530 3.902 1 0 JHAFRO O=C(c1ccccc1I)N1CC[C@@H](O)[C@H]([NH+]2CCC(c3ccccc3)CC2)C1 ZINC000013826423 562998529 /nfs/dbraw/zinc/99/85/29/562998529.db2.gz JSINBSDSVJXZGO-FGZHOGPDSA-N 1 0 490.385 3.746 1 0 JHAFRO CCNS(=O)(=O)c1ccccc1-c1ccc(NC(=O)Cc2c[nH]c3ccc(C(N)=[NH2+])cc23)cc1 ZINC000013835126 563001253 /nfs/dbraw/zinc/00/12/53/563001253.db2.gz ASOXNJKDYONSBX-UHFFFAOYSA-N 1 0 475.574 3.598 1 0 JHAFRO CN(C(=O)[C@H]1CN(S(=O)(=O)c2cccc3ccccc32)c2ccccc21)C1CC[NH+](C)CC1 ZINC000013974603 563004782 /nfs/dbraw/zinc/00/47/82/563004782.db2.gz XRWWWVOXIQROPU-QHCPKHFHSA-N 1 0 463.603 3.685 1 0 JHAFRO COc1cc(CNc2ccc(C(N)=[NH2+])cc2)c(NS(C)(=O)=O)cc1OCc1ccccc1 ZINC000014953411 563007332 /nfs/dbraw/zinc/00/73/32/563007332.db2.gz CRFICMUDNBIMKL-UHFFFAOYSA-N 1 0 454.552 3.542 1 0 in-vitro JHAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@](C)(c1ccc(F)c(F)c1)O2 ZINC000014966373 563009156 /nfs/dbraw/zinc/00/91/56/563009156.db2.gz UGOGQLRJKMMHMF-VWLOTQADSA-N 1 0 483.519 3.826 1 0 JHAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@H](c1ccc(F)c(F)c1)O2 ZINC000014966297 563009190 /nfs/dbraw/zinc/00/91/90/563009190.db2.gz FHZXKDSSEASKFK-NRFANRHFSA-N 1 0 469.492 3.652 1 0 JHAFRO C=CC(=O)Nc1nc2c(cc1OCCCN1CC[NH+](C)CC1)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000022939593 563019541 /nfs/dbraw/zinc/01/95/41/563019541.db2.gz FNDAEXWGUUPCOX-UHFFFAOYSA-N 1 0 499.978 3.702 1 0 JHAFRO C[NH+]1CCN(CCOc2ccc3c(c2)nccc3-c2c3n(nc2-c2ccccn2)CCC3)CC1 ZINC000023360656 563020083 /nfs/dbraw/zinc/02/00/83/563020083.db2.gz QFWVDTRBEFGUPV-UHFFFAOYSA-N 1 0 454.578 3.733 1 0 JHAFRO CCCN1CC[N@H+](CCCCN2C(=O)CC3(CCCC3)CC2=O)C[C@@]12COc1cccc(OC)c1C2 ZINC000026018312 563021857 /nfs/dbraw/zinc/02/18/57/563021857.db2.gz OKHZLUNVXJPWKS-LJAQVGFWSA-N 1 0 497.680 3.886 1 0 JHAFRO [NH3+]CCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc23)nc2cc3c(cc21)OCO3 ZINC000026580303 563031399 /nfs/dbraw/zinc/03/13/99/563031399.db2.gz XGFAUMXEIACLAL-UHFFFAOYSA-N 1 0 453.296 3.563 1 0 JHAFRO C[NH+]1CCC(OC(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028008972 563054727 /nfs/dbraw/zinc/05/47/27/563054727.db2.gz YKLGCNHFUOYZQD-DEOSSOPVSA-N 1 0 455.002 3.771 1 0 JHAFRO CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C1)[C@@H]1CC[NH2+]C1 ZINC000028132311 563057402 /nfs/dbraw/zinc/05/74/02/563057402.db2.gz SDBVPJBCYGPPHN-YADHBBJMSA-N 1 0 474.527 3.932 1 0 JHAFRO COc1cc(N(C)C(=O)C(F)(F)F)c(Cl)cc1C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000028232059 563058255 /nfs/dbraw/zinc/05/82/55/563058255.db2.gz MITIGFQJSYYKFY-OAHLLOKOSA-N 1 0 469.891 3.878 1 0 JHAFRO O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC[C@@H]1CCC[N@@H+]1Cc1ccc(Cl)cc1 ZINC000028392631 563063727 /nfs/dbraw/zinc/06/37/27/563063727.db2.gz XAFZUHZKNKPLQG-IBGZPJMESA-N 1 0 453.892 3.869 1 0 JHAFRO c1cnc2oc3c(nc(-c4cccc(OCC[NH+]5CCSCC5)c4)nc3N3CCOCC3)c2c1 ZINC000028707103 563075669 /nfs/dbraw/zinc/07/56/69/563075669.db2.gz FDLHELHOOAIWIF-UHFFFAOYSA-N 1 0 477.590 3.702 1 0 JHAFRO O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCC[NH+]3CCCCCC3)cc2)C(=O)C1 ZINC000028870269 563084155 /nfs/dbraw/zinc/08/41/55/563084155.db2.gz NIXGLUUBKBAMFX-UHFFFAOYSA-N 1 0 453.558 3.960 1 0 JHAFRO COc1cccc([C@H](CCc2ccccc2)[NH2+]C[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)c1 ZINC000028958138 563088647 /nfs/dbraw/zinc/08/86/47/563088647.db2.gz YDMLHIJQHJTIRS-VWNXMTODSA-N 1 0 484.618 3.639 1 0 JHAFRO O=C(CCC[NH+]1CCN(c2ccccc2F)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000029123675 563094271 /nfs/dbraw/zinc/09/42/71/563094271.db2.gz ATMPVQBQLBUPIT-UHFFFAOYSA-N 1 0 499.590 3.743 1 0 JHAFRO Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCC[NH+]5CCC(O)CC5)c43)cc2C)cn1 ZINC000029128915 563096493 /nfs/dbraw/zinc/09/64/93/563096493.db2.gz LYCPWHYCBIEJPN-UHFFFAOYSA-N 1 0 475.553 3.736 1 0 JHAFRO C[NH2+][C@@H](C)CCCC[C@@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)C(=O)N1CCCCC1 ZINC000029569018 563107646 /nfs/dbraw/zinc/10/76/46/563107646.db2.gz SOYZYYKXBLBUDR-NZQKXSOJSA-N 1 0 488.698 3.734 1 0 JHAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc5c(c4)NC(=O)[C@H](C)S5)CC3)c2c1 ZINC000034250185 563112798 /nfs/dbraw/zinc/11/27/98/563112798.db2.gz FWFZRZFZWHSMNO-GKVSMKOHSA-N 1 0 492.645 3.964 1 0 JHAFRO CC(=O)Nc1ccc2c(c1)[C@@H]([NH+]1CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC1)CC2 ZINC000036351754 563127084 /nfs/dbraw/zinc/12/70/84/563127084.db2.gz PHWDAICGTWFRGW-QFIPXVFZSA-N 1 0 463.509 3.772 1 0 JHAFRO COc1cccc([C@]2(O)CCCC[C@@H]2[NH+]2CCC3(CC2)C(=O)NC[C@H]3c2ccc(F)cc2)c1 ZINC000038147497 563131786 /nfs/dbraw/zinc/13/17/86/563131786.db2.gz OVDBMYJIRRBBKC-NLJOTIRTSA-N 1 0 452.570 3.960 1 0 JHAFRO FC(F)(F)c1cccc(N2CC[NH+](C3CCN(c4ccc(-c5ncns5)nn4)CC3)CC2)c1 ZINC000038153797 563132555 /nfs/dbraw/zinc/13/25/55/563132555.db2.gz NOQXJARNRPTIAL-UHFFFAOYSA-N 1 0 475.544 3.805 1 0 JHAFRO [NH2+]=C(NCCCc1c[nH]cn1)NC(=O)C[C@@H](c1nccn1Cc1ccccc1)c1ccc(F)c(F)c1 ZINC000040894075 563153608 /nfs/dbraw/zinc/15/36/08/563153608.db2.gz HDDMVAQKQDEVQJ-OAQYLSRUSA-N 1 0 491.546 3.728 1 0 JHAFRO C[NH+](C)CCOc1ccc(CCNC(=O)c2ccc(Br)o2)cc1Br ZINC000042921306 563163681 /nfs/dbraw/zinc/16/36/81/563163681.db2.gz NSVROUWNRXWZBM-UHFFFAOYSA-N 1 0 460.166 3.718 1 0 JHAFRO CCC[N@H+](CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000043123394 563167844 /nfs/dbraw/zinc/16/78/44/563167844.db2.gz DQMMOHPPKACCQN-HSZRJFAPSA-N 1 0 460.622 3.901 1 0 JHAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4nc5c(cc(F)cc5F)[nH]4)CC3)c2c1 ZINC000045167287 563172972 /nfs/dbraw/zinc/17/29/72/563172972.db2.gz AHLKBDBRAFXZRV-QHCPKHFHSA-N 1 0 467.520 3.686 1 0 JHAFRO Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@@H]2CC[N@H+](Cc3ccc4nsnc4c3)C2)no1 ZINC000045195154 563177394 /nfs/dbraw/zinc/17/73/94/563177394.db2.gz RWCJJIFZYJOHPT-LJQANCHMSA-N 1 0 460.563 3.877 1 0 JHAFRO C[N@@H+]1CCC[C@@H](CNC(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3SC4)c2C2CC2)C1 ZINC000045369413 563193574 /nfs/dbraw/zinc/19/35/74/563193574.db2.gz GXHZLBMKWXGGOS-INIZCTEOSA-N 1 0 460.607 3.884 1 0 JHAFRO C[NH2+]CCNCc1cccc(-n2nc(C(F)(F)F)cc2-c2nnc(-c3ccccc3OC)o2)c1 ZINC000049031269 563197834 /nfs/dbraw/zinc/19/78/34/563197834.db2.gz QHEKRNWHNKSCBY-UHFFFAOYSA-N 1 0 472.471 3.926 1 0 JHAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(N3CCCC3=O)c2)CCCCC1 ZINC000058537978 563206971 /nfs/dbraw/zinc/20/69/71/563206971.db2.gz WLNJAXBWILAYMG-IZZNHLLZSA-N 1 0 499.602 3.949 1 0 JHAFRO CCN1Cc2ccccc2C[C@@H]1C(=O)Nc1cc(F)c(-c2cn[nH]c2)cc1OCC[NH+](C)C ZINC000058568675 563207473 /nfs/dbraw/zinc/20/74/73/563207473.db2.gz ZNDQOACBIHODQO-HSZRJFAPSA-N 1 0 451.546 3.542 1 0 JHAFRO Cn1c2nc(Nc3cccc(NC(=O)C[NH3+])c3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O ZINC000058575333 563207592 /nfs/dbraw/zinc/20/75/92/563207592.db2.gz IYLHGALYAPODPJ-UHFFFAOYSA-N 1 0 469.332 3.943 1 0 JHAFRO CCN1C(=O)[C@H]2[C@@H](c3ccc(C(F)(F)F)cc3)[NH2+][C@]3(CCCN(Cc4ccc(C)cc4)C3=O)[C@H]2C1=O ZINC000061921192 563210988 /nfs/dbraw/zinc/21/09/88/563210988.db2.gz DBCHMIZHIDHKAF-PIXQIBFHSA-N 1 0 499.533 3.841 3 0 JHAFRO CS(=O)(=O)N1Cc2cc(-c3cccnc3)ccc2N(Cc2c[nH]cn2)C[C@H]1Cc1ccccc1 ZINC000261163865 581100631 /nfs/dbraw/zinc/10/06/31/581100631.db2.gz RISGGZVWVXRFHC-RUZDIDTESA-N 1 0 473.602 3.865 1 0 JHAFRO NC(=[NH2+])c1cccc(C[C@H](NS(=O)(=O)c2ccc3ccccc3c2)C(=O)OCc2ccccc2)c1 ZINC000003834131 562929549 /nfs/dbraw/zinc/92/95/49/562929549.db2.gz ZOOBSCBTPJHQGN-VWLOTQADSA-N 1 0 487.581 3.757 1 0 JHAFRO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)[C@H]1CCC(=O)N1Cc1ccccc1Cl ZINC000004035382 562932009 /nfs/dbraw/zinc/93/20/09/562932009.db2.gz YGEMUJHRXZSIBA-HSZRJFAPSA-N 1 0 489.447 3.813 3 0 JHAFRO Cc1ccc(C[NH+]2CCC([C@@]3(c4ccccn4)NC(=O)N(C[C@@H]4CCCO4)C3=O)CC2)cc1C ZINC000011913539 562957982 /nfs/dbraw/zinc/95/79/82/562957982.db2.gz BFDRCBJTQBCSMH-HOFKKMOUSA-N 1 0 462.594 3.537 1 0 JHAFRO [NH3+]Cc1ccc(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1 ZINC000013588656 562977654 /nfs/dbraw/zinc/97/76/54/562977654.db2.gz WLVGXAIYJXCSLA-VWLOTQADSA-N 1 0 470.573 3.562 1 0 JHAFRO O=C(CN1CCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O)Nc1ccc2c(c1)C[NH2+]CC2 ZINC000013588662 562977701 /nfs/dbraw/zinc/97/77/01/562977701.db2.gz YNPBWLSOCRZJEA-MHZLTWQESA-N 1 0 496.611 3.749 1 0 JHAFRO O=c1c(Br)cc2cnc(Nc3ccc(N4CC[NH2+]CC4)cc3)nc2n1C1CCCC1 ZINC000013641575 562980155 /nfs/dbraw/zinc/98/01/55/562980155.db2.gz PEOPNFFYHMAVJA-UHFFFAOYSA-N 1 0 469.387 3.822 1 0 JHAFRO COc1cccc2c1C[C@]1(CCCC[N@@H+]1CCCCNS(=O)(=O)c1ccc(C)cc1)CO2 ZINC000013759919 562989393 /nfs/dbraw/zinc/98/93/93/562989393.db2.gz MQARXTPEJIJVAR-RUZDIDTESA-N 1 0 458.624 3.922 1 0 JHAFRO Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ncc4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000013800213 562993844 /nfs/dbraw/zinc/99/38/44/562993844.db2.gz GPGRMDVWLCPNDV-NZHOUOPXSA-N 1 0 453.542 3.548 1 0 JHAFRO O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(C(=O)c2ccccc2)C[C@H]1C[NH+]1CCCC1 ZINC000013832117 562999457 /nfs/dbraw/zinc/99/94/57/562999457.db2.gz KYKWNOPPMREIAM-HXUWFJFHSA-N 1 0 460.405 3.985 1 0 JHAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1CNC(=O)Nc1ccccc1 ZINC000013863370 563003341 /nfs/dbraw/zinc/00/33/41/563003341.db2.gz HQWSXGRKYMNJKY-OZXSUGGESA-N 1 0 472.589 3.654 1 0 JHAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@](C)(c1cc(F)cc(F)c1)O2 ZINC000014966353 563009237 /nfs/dbraw/zinc/00/92/37/563009237.db2.gz UAXNNGUDPWZOKX-RUZDIDTESA-N 1 0 483.519 3.826 1 0 JHAFRO COc1ccc(-c2cn3c4ccc(C(=O)NCCCN5CC[NH+](C)CC5)cc4sc3n2)cc1 ZINC000020490323 563016148 /nfs/dbraw/zinc/01/61/48/563016148.db2.gz GQCVDUUDWANQDN-UHFFFAOYSA-N 1 0 463.607 3.592 1 0 JHAFRO CC[NH+](CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(F)cc2)cc1OC ZINC000026010220 563021721 /nfs/dbraw/zinc/02/17/21/563021721.db2.gz OZELWFDOJXMBGF-UHFFFAOYSA-N 1 0 451.926 3.577 1 0 JHAFRO O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1)[C@H]1CCC[NH2+]C1 ZINC000026268040 563025033 /nfs/dbraw/zinc/02/50/33/563025033.db2.gz RHGWYEDYSVYKJL-WXVAWEFUSA-N 1 0 484.644 3.701 1 0 JHAFRO O=C(CC1CC[NH2+]CC1)N1CCN([C@@H]2c3ccc(Cl)cc3SCc3cccnc32)CC1 ZINC000026568604 563029875 /nfs/dbraw/zinc/02/98/75/563029875.db2.gz URIAEERZIAFNMX-XMMPIXPASA-N 1 0 457.043 3.964 1 0 JHAFRO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](Cc4cc5ccccc5s4)CC3)[C@H]1CO2 ZINC000026655867 563032395 /nfs/dbraw/zinc/03/23/95/563032395.db2.gz IHCKEJIXIYLTFT-YKSBVNFPSA-N 1 0 479.602 3.848 1 0 JHAFRO CCCOC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1 ZINC000026837801 563036657 /nfs/dbraw/zinc/03/66/57/563036657.db2.gz XZAOLFDZAYYPQV-DEOSSOPVSA-N 1 0 498.605 3.707 1 0 JHAFRO CCC(=O)Nc1ccc(OC[C@@H](O)C[NH2+]CCNC(=O)Cc2ccccc2)c(C2CCCCC2)c1 ZINC000027181748 563040753 /nfs/dbraw/zinc/04/07/53/563040753.db2.gz DZESAYXZXIKJSS-DEOSSOPVSA-N 1 0 481.637 3.771 1 0 JHAFRO Cc1cc(OCC2CCN(C(N)=[NH2+])CC2)cc(OS(=O)(=O)c2cccc3ccccc32)c1 ZINC000027900216 563053246 /nfs/dbraw/zinc/05/32/46/563053246.db2.gz MUYFPXLYOXOTJK-UHFFFAOYSA-N 1 0 453.564 3.900 1 0 JHAFRO COCC(=O)Nc1ccc(-c2nc3c(ncnc3N3C[C@@H]4CC[N@H+](Cc5ccccc5)[C@@H]4C3)o2)cc1 ZINC000028022146 563055353 /nfs/dbraw/zinc/05/53/53/563055353.db2.gz QARNNIAFWNNLSR-RBBKRZOGSA-N 1 0 484.560 3.580 1 0 JHAFRO COc1ccc2c(c1)c1c(n2S(=O)(=O)c2cc(OC)ccc2OC)CCC[C@@H]1C[NH+](C)C ZINC000028095853 563055876 /nfs/dbraw/zinc/05/58/76/563055876.db2.gz FMMHFIJNISTTOF-MRXNPFEDSA-N 1 0 458.580 3.886 1 0 JHAFRO COc1cccc(-c2c3n(c(=O)n(C[C@H]([NH3+])c4ccccc4)c2=O)[C@@H](c2ccccc2)CO3)c1F ZINC000028135309 563057612 /nfs/dbraw/zinc/05/76/12/563057612.db2.gz UHWFKVBMPMUNLY-LEWJYISDSA-N 1 0 473.504 3.507 1 0 JHAFRO Cc1cccc(=O)n1CCCC[NH+]1CCN(c2cc(C(F)(F)F)nc(C(C)(C)C)n2)CC1 ZINC000028572199 563071260 /nfs/dbraw/zinc/07/12/60/563071260.db2.gz ZHMQRCVCUPPSNG-UHFFFAOYSA-N 1 0 451.537 3.865 1 0 JHAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(Cc2ccccc2)n1Cc1ccccn1 ZINC000028635411 563071815 /nfs/dbraw/zinc/07/18/15/563071815.db2.gz TYFUSMGPMCUVFH-RUZDIDTESA-N 1 0 493.615 3.931 1 0 JHAFRO COc1cc2c(cc1OC)C1=[NH+]O[C@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@H]1CN2 ZINC000028654951 563074301 /nfs/dbraw/zinc/07/43/01/563074301.db2.gz JODRRUQCPGURFJ-TTXYLKAQSA-N 1 0 462.594 3.570 1 0 JHAFRO CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)[C@@H]([NH3+])CC(C)C ZINC000028770008 563079081 /nfs/dbraw/zinc/07/90/81/563079081.db2.gz PZZHBZZBAUAQAV-WSOYEBOPSA-N 1 0 461.691 3.663 1 0 JHAFRO COc1cc2c(cc1N1C[C@@H](C)[NH2+][C@@H](C)C1)N(S(=O)(=O)c1cccc(-c3ccccn3)c1)CC2 ZINC000028960731 563088948 /nfs/dbraw/zinc/08/89/48/563088948.db2.gz ULOHJSVOJFCHFY-KDURUIRLSA-N 1 0 478.618 3.695 1 0 JHAFRO Cc1cc(O)cc(C)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1cc2ccccc2[nH]1 ZINC000029062890 563094069 /nfs/dbraw/zinc/09/40/69/563094069.db2.gz WOVWFYGUXKNNEL-XCZPVHLTSA-N 1 0 496.611 3.630 1 0 in-vivo JHAFRO COc1ccc([C@@H](c2cccs2)c2ccc(OC[C@H](O)CN3CC[NH+](C)CC3)cc2)cc1 ZINC000029130303 563096974 /nfs/dbraw/zinc/09/69/74/563096974.db2.gz ARDUZGNKOIJBPK-ATIYNZHBSA-N 1 0 452.620 3.924 1 0 JHAFRO CC(=O)c1cc(NC(=O)NCCC[N@@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 ZINC000029396122 563102227 /nfs/dbraw/zinc/10/22/27/563102227.db2.gz MRXDPGHAGCROAM-FQEVSTJZSA-N 1 0 493.587 3.685 1 0 JHAFRO CC(C)NC(=O)c1ccc(CC2CC[NH+](C3CCN(C(=O)c4ccccc4N)CC3)CC2)cc1 ZINC000029478101 563105020 /nfs/dbraw/zinc/10/50/20/563105020.db2.gz HFWFUQUBOCVRRC-UHFFFAOYSA-N 1 0 462.638 3.966 1 0 JHAFRO CN(CCC[NH+]1CCC2(CC1)OCc1ccccc12)C(=O)[C@@H](c1ccc(F)c(F)c1)n1cncn1 ZINC000034176500 563112325 /nfs/dbraw/zinc/11/23/25/563112325.db2.gz XXEDWUDQENPOIM-XMMPIXPASA-N 1 0 481.547 3.516 1 0 JHAFRO [NH3+]CCNC(=O)c1cccc(-c2cnc(Nc3cc(N4CCC(F)(F)CC4)ccn3)s2)c1 ZINC000034840680 563116684 /nfs/dbraw/zinc/11/66/84/563116684.db2.gz JBQDYFRBEKDLMG-UHFFFAOYSA-N 1 0 458.538 3.873 1 0 JHAFRO O=C(Cc1ccc(Cl)cc1)N[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@@H+](CC1CC1)CC[C@]532 ZINC000034947151 563117624 /nfs/dbraw/zinc/11/76/24/563117624.db2.gz JYDLEFHSJSZEPC-CSZVXOJQSA-N 1 0 493.003 3.545 1 0 JHAFRO NC(=O)c1cccc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CC[NH2+]CC3)n2)c1 ZINC000036127097 563122623 /nfs/dbraw/zinc/12/26/23/563122623.db2.gz QNTDXCLSNFTGEE-UHFFFAOYSA-N 1 0 458.497 3.962 1 0 JHAFRO Cc1ccc(/C=C/C(=O)N[C@]23CCC(=O)[C@@H]4Oc5c6c(ccc5O)C[C@H]2[N@@H+](CC2CC2)CC[C@]643)cc1 ZINC000038579464 563135154 /nfs/dbraw/zinc/13/51/54/563135154.db2.gz PJOHVEQSYPOERL-SHEAVXILSA-N 1 0 484.596 3.671 1 0 JHAFRO Cc1nnc(C(C)C)n1C1CC[NH+]([C@H](C)C[C@H](NC(=O)N2CCOCC2)c2ccccc2)CC1 ZINC000040423370 563142359 /nfs/dbraw/zinc/14/23/59/563142359.db2.gz PUGPDYKKGKTOQZ-YKSBVNFPSA-N 1 0 468.646 3.909 1 0 JHAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(NC(=O)CCCc2ccccc2)CC1 ZINC000040423576 563142504 /nfs/dbraw/zinc/14/25/04/563142504.db2.gz LVIUMRMVTYJEKU-UHFFFAOYSA-N 1 0 474.001 3.691 1 0 JHAFRO CC(C)CCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H]([NH3+])CC(C)C ZINC000040609513 563146877 /nfs/dbraw/zinc/14/68/77/563146877.db2.gz PZZHBZZBAUAQAV-NGSHPTGOSA-N 1 0 461.691 3.663 1 0 JHAFRO CNC(=[NH2+])SCCCN1C(=O)C2=C(C1=O)N1c3ccccc3C[C@@H]1c1cccc3ccn2c31 ZINC000040834500 563148954 /nfs/dbraw/zinc/14/89/54/563148954.db2.gz RUKXABJVRPYOJF-LJQANCHMSA-N 1 0 457.559 3.574 1 0 JHAFRO COc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCO6)C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000040849094 563149777 /nfs/dbraw/zinc/14/97/77/563149777.db2.gz VQEQHXQIQUQUJQ-KZNIJNHCSA-N 1 0 470.569 3.741 1 0 JHAFRO O=C(c1ccco1)N1CC[C@@](CC[NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccccc2)C1 ZINC000040955727 563160705 /nfs/dbraw/zinc/16/07/05/563160705.db2.gz IUQZDMXIGQOETI-GDLZYMKVSA-N 1 0 498.627 3.882 1 0 JHAFRO O=C(Cc1ccc2ccccc2n1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1 ZINC000042989642 563163822 /nfs/dbraw/zinc/16/38/22/563163822.db2.gz WYOIDQDVBJBJFI-VWLOTQADSA-N 1 0 471.557 3.694 1 0 JHAFRO COC(=O)c1ccc(NC(=S)Nc2ccc(CC[NH2+]C[C@H](O)COc3ccccc3)cc2)cc1 ZINC000043011219 563164126 /nfs/dbraw/zinc/16/41/26/563164126.db2.gz WDLLLSJUDQMTPA-QHCPKHFHSA-N 1 0 479.602 3.854 1 0 JHAFRO CN(C)CCC[NH2+]CCS(=O)(=O)c1cccc(Nc2ccc(-c3cccc(N(C)C)c3)cn2)c1 ZINC000045227424 563180057 /nfs/dbraw/zinc/18/00/57/563180057.db2.gz TVVUBDHFBGIMEP-UHFFFAOYSA-N 1 0 481.666 3.873 1 0 JHAFRO COc1ccc2nccc([C@@H](O)CN3CCC(CO)([NH2+]Cc4cc5ccccc5o4)CC3)c2c1 ZINC000045301634 563185882 /nfs/dbraw/zinc/18/58/82/563185882.db2.gz NPDMYXAKTISKRX-VWLOTQADSA-N 1 0 461.562 3.640 1 0 JHAFRO C[NH+](C)C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n43)ccc2F)CC1 ZINC000045337948 563190721 /nfs/dbraw/zinc/19/07/21/563190721.db2.gz LGYROJGFXLLJDY-UHFFFAOYSA-N 1 0 465.356 3.831 1 0 JHAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(CNC(=O)CCc2cccs2)CC1 ZINC000045498310 563196224 /nfs/dbraw/zinc/19/62/24/563196224.db2.gz ZLGCLEOHGPHKBR-UHFFFAOYSA-N 1 0 480.030 3.610 1 0 JHAFRO C[N@H+](CCCCOc1ccccc1Br)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049051697 563200045 /nfs/dbraw/zinc/20/00/45/563200045.db2.gz ROPKYSTUAKCQFS-QFIPXVFZSA-N 1 0 495.368 3.998 1 0 JHAFRO O=C(OC1CC[NH+](CC[C@H]2CCCN2S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1 ZINC000049053979 563200376 /nfs/dbraw/zinc/20/03/76/563200376.db2.gz UAISWKZDWZDDND-OAQYLSRUSA-N 1 0 460.571 3.690 1 0 JHAFRO CC[NH+](CC)CCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)c3ccccc32)c2ccccc21 ZINC000049089727 563202013 /nfs/dbraw/zinc/20/20/13/563202013.db2.gz SQLZIZOHTHEXMU-QFIPXVFZSA-N 1 0 481.618 3.599 1 0 JHAFRO CCOc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCC[NH2+]C)c1 ZINC000049111997 563202351 /nfs/dbraw/zinc/20/23/51/563202351.db2.gz ZQGAVMQZGYDXTI-UHFFFAOYSA-N 1 0 475.515 3.529 1 0 JHAFRO CS(=O)(=O)c1ccc(CN2CCC[N@H+](CC[C@](O)(c3ccccc3)c3cccc(N)c3)CC2)cc1 ZINC000058543160 563207217 /nfs/dbraw/zinc/20/72/17/563207217.db2.gz UDSZYSJMYREKTD-NDEPHWFRSA-N 1 0 493.673 3.506 1 0 JHAFRO C[NH+](C)CCOc1cc(-c2cn[nH]c2)c(F)cc1NC(=O)[C@H]1Cc2ccccc2CN1CC1CC1 ZINC000058569268 563207486 /nfs/dbraw/zinc/20/74/86/563207486.db2.gz MXDBMICZQGOQAX-RUZDIDTESA-N 1 0 477.584 3.932 1 0 JHAFRO C[NH+](C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cc(F)c(F)c(F)c4)cn23)c1 ZINC000061906780 563210529 /nfs/dbraw/zinc/21/05/29/563210529.db2.gz ZPOYVTJFWLFNPP-UHFFFAOYSA-N 1 0 481.478 3.945 3 0 JHAFRO O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc2ccccc2c1 ZINC000001539419 562920780 /nfs/dbraw/zinc/92/07/80/562920780.db2.gz HDZVSJZZDJPNAH-VWLOTQADSA-N 1 0 492.597 3.918 1 0 JHAFRO COC(=O)c1ccc([C@@H](/C=C/[C@@H](C)C(=O)NCC[NH+]2CCCC2)NC(=O)OCc2ccccc2)cc1 ZINC000008020994 562938650 /nfs/dbraw/zinc/93/86/50/562938650.db2.gz IMAYAYIEWCZMPI-GQTPXRKQSA-N 1 0 493.604 3.845 1 0 JHAFRO COc1c(Br)cc(Br)c(CC[N@H+](C)C[C@H](C)O)c1Br ZINC000013407379 562962316 /nfs/dbraw/zinc/96/23/16/562962316.db2.gz FLXJEWXCEATYOS-QMMMGPOBSA-N 1 0 460.004 3.838 1 0 JHAFRO COc1ccc([C@H]2Cc3cc(C(F)(F)F)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000013450563 562964659 /nfs/dbraw/zinc/96/46/59/562964659.db2.gz NBWSZUBDTQVNLG-IRLDBZIGSA-N 1 0 464.484 3.880 1 0 JHAFRO C[NH+](C)CCn1cnc2c1nc(-c1ccccc1F)nc2N(C(N)=O)c1c(F)cccc1F ZINC000013488585 562968335 /nfs/dbraw/zinc/96/83/35/562968335.db2.gz GUIIKUJENUSWFL-UHFFFAOYSA-N 1 0 455.444 3.689 1 0 JHAFRO CC[NH+](CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1C ZINC000013493832 562970318 /nfs/dbraw/zinc/97/03/18/562970318.db2.gz IVURVTQZRJNNOE-ATVHPVEESA-N 1 0 459.388 3.958 1 0 JHAFRO O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3C[C@@H]2CCCO2)[C@H]1O5 ZINC000013518087 562970640 /nfs/dbraw/zinc/97/06/40/562970640.db2.gz WYNXSVPUCGXOSY-KNGMVOGJSA-N 1 0 489.612 3.952 1 0 JHAFRO COc1ccc(C(=O)N[C@@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2cnc3ccccc3c2)cc1 ZINC000013534895 562972620 /nfs/dbraw/zinc/97/26/20/562972620.db2.gz VPYKZGSPSAJTKG-AREMUKBSSA-N 1 0 474.605 3.951 1 0 JHAFRO COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC[NH2+]Cc3ccccn3)c2=O)c1 ZINC000013553273 562973223 /nfs/dbraw/zinc/97/32/23/562973223.db2.gz VOLXEUOMDAYBKB-UHFFFAOYSA-N 1 0 492.526 3.505 1 0 JHAFRO COc1ccccc1OCCC[N@@H+]1CCC[C@H](N2CCc3cc(OC)c(OC)cc3C2=O)C1 ZINC000013558923 562974464 /nfs/dbraw/zinc/97/44/64/562974464.db2.gz GVGPKFPINCFUCI-FQEVSTJZSA-N 1 0 454.567 3.644 1 0 JHAFRO Cc1c(-c2ccc3c(c2)OCO3)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1Cc1c(F)cccc1F ZINC000013609620 562979116 /nfs/dbraw/zinc/97/91/16/562979116.db2.gz FFDBDHNMNCPWCW-QFIPXVFZSA-N 1 0 491.494 3.741 1 0 JHAFRO CCCC(=O)Nc1cccc(N2CC[NH+](CCCCNS(=O)(=O)c3ccc(C)cc3)CC2)c1 ZINC000013703832 562984626 /nfs/dbraw/zinc/98/46/26/562984626.db2.gz WDUOEIRZGDBJQQ-UHFFFAOYSA-N 1 0 472.655 3.614 1 0 JHAFRO O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](CCC2CCCCC2)CC1 ZINC000013725860 562984794 /nfs/dbraw/zinc/98/47/94/562984794.db2.gz OOCGWSZDANISNS-UHFFFAOYSA-N 1 0 465.598 3.678 1 0 JHAFRO O=C(NCCC[NH+]1CCC(c2ccc(F)cc2)CC1)C1=CNC(=O)N[C@@H]1c1ccc(F)c(F)c1 ZINC000013809168 562995619 /nfs/dbraw/zinc/99/56/19/562995619.db2.gz PCFUZJJFXKXNPC-HSZRJFAPSA-N 1 0 472.511 3.728 1 0 JHAFRO Cc1ccccc1-c1ccc(C[N@H+]2CCc3nnc([C@H](NS(C)(=O)=O)C(C)C)n3CC2)cc1 ZINC000020537119 563016221 /nfs/dbraw/zinc/01/62/21/563016221.db2.gz VRKFQQREZHYTFW-XMMPIXPASA-N 1 0 467.639 3.558 1 0 JHAFRO COc1cc2c(cc1OC)C1=[NH+]O[C@@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CN2 ZINC000022933256 563018627 /nfs/dbraw/zinc/01/86/27/563018627.db2.gz JODRRUQCPGURFJ-FSTMKDAKSA-N 1 0 462.594 3.570 1 0 JHAFRO CCC[C@H](NC(=O)C1([NH2+]CCCC2CCCCC2)CCCC1)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000026181326 563023844 /nfs/dbraw/zinc/02/38/44/563023844.db2.gz VBIDHYAEWYCEAB-VXKWHMMOSA-N 1 0 464.695 3.550 1 0 JHAFRO CCCCC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1 ZINC000026830911 563036236 /nfs/dbraw/zinc/03/62/36/563036236.db2.gz HVHRESFBGRZSMS-VWLOTQADSA-N 1 0 496.633 3.877 1 0 JHAFRO C/C(=C\c1ccc(C(=O)Oc2ccc(C(N)=[NH2+])cc2)cc1)C(=O)N(CCO)Cc1ccccc1 ZINC000027521709 563045036 /nfs/dbraw/zinc/04/50/36/563045036.db2.gz SFTAODZBKQCWCY-HTXNQAPBSA-N 1 0 457.530 3.614 1 0 JHAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCN2C(=O)CCN2c2ccccc2)CC1 ZINC000027985615 563053745 /nfs/dbraw/zinc/05/37/45/563053745.db2.gz MVPGHNCKEQPEBZ-UHFFFAOYSA-N 1 0 464.610 3.565 1 0 JHAFRO CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H]1CCN(C(=O)N(C)[C@H]2CC[NH2+]C2)C1 ZINC000028132304 563057413 /nfs/dbraw/zinc/05/74/13/563057413.db2.gz SDBVPJBCYGPPHN-FCHUYYIVSA-N 1 0 474.527 3.932 1 0 JHAFRO COc1cc(N(C)C(=O)C(F)(F)F)c(Cl)cc1C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000028232066 563058349 /nfs/dbraw/zinc/05/83/49/563058349.db2.gz MITIGFQJSYYKFY-HNNXBMFYSA-N 1 0 469.891 3.878 1 0 JHAFRO CCc1cc(NC(=O)NC[C@@H]2CCC[N@H+](CCc3ccc(OC)cc3)C2)cc(-c2nnnn2C)c1 ZINC000028332679 563059720 /nfs/dbraw/zinc/05/97/20/563059720.db2.gz SDOBKOPYJINRGW-NRFANRHFSA-N 1 0 477.613 3.524 1 0 JHAFRO CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3ccc(Cl)cc3)cc2)C1)[C@@H]1CC[N@H+](C)C1 ZINC000028460360 563064466 /nfs/dbraw/zinc/06/44/66/563064466.db2.gz JKXQDEDKAMWMTC-PKTZIBPZSA-N 1 0 455.002 3.909 1 0 JHAFRO Cc1cccn(CCCC[NH+]2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c1=O ZINC000028572061 563071224 /nfs/dbraw/zinc/07/12/24/563071224.db2.gz LWSZJTQQUMNMOU-UHFFFAOYSA-N 1 0 451.537 3.865 1 0 JHAFRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(Cl)cc1)c2=O ZINC000028641499 563072462 /nfs/dbraw/zinc/07/24/62/563072462.db2.gz PRICKWSOIKQPFF-OAQYLSRUSA-N 1 0 483.012 3.776 1 0 in-vivo JHAFRO Cc1cc(C2=[NH+]C[C@H](C)N2)cc2nc(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000028703705 563075056 /nfs/dbraw/zinc/07/50/56/563075056.db2.gz QQDQTWDEUJPACU-XOBRGWDASA-N 1 0 476.968 3.764 1 0 JHAFRO O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OC3CC[NH+](C4CCC4)CC3)cc2)C(=O)C1 ZINC000028870376 563084153 /nfs/dbraw/zinc/08/41/53/563084153.db2.gz QBXQWDYAKFMERV-UHFFFAOYSA-N 1 0 469.532 3.850 1 0 JHAFRO c1ccc(-c2c(-c3ccc(N4CCOCC4)cc3)oc3ncnc(NCCN4CC[NH2+]CC4)c32)cc1 ZINC000028879233 563084646 /nfs/dbraw/zinc/08/46/46/563084646.db2.gz YHTSUIXFAAQWLU-UHFFFAOYSA-N 1 0 484.604 3.711 1 0 JHAFRO CS(=O)(=O)Nc1ccc(OC[C@H](O)C[NH+]2CCC(c3ccc(C(F)(F)F)cc3)CC2)cc1 ZINC000029344573 563101303 /nfs/dbraw/zinc/10/13/03/563101303.db2.gz PIMRLXUUQVWHNR-HXUWFJFHSA-N 1 0 472.529 3.696 1 0 JHAFRO O=C1CNC(=O)N1CCCCC[N@@H+]1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1 ZINC000029549739 563106213 /nfs/dbraw/zinc/10/62/13/563106213.db2.gz VZBCXKCDQVCMFS-OFNKIYASSA-N 1 0 454.521 3.997 1 0 JHAFRO CO[C@]12C=C[C@@]3(C[C@]14CCC(C)(C)[C@H]4O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1CC1CC1)[C@@H]2O5 ZINC000036190592 563124202 /nfs/dbraw/zinc/12/42/02/563124202.db2.gz ZKAKTJKHXAIHBA-UKJVJRIBSA-N 1 0 463.618 3.944 1 0 JHAFRO O=C1CSc2ccc(CNC3CC[NH+](CCc4c(F)cnc5ccc(F)cc54)CC3)nc2N1 ZINC000038665622 563135329 /nfs/dbraw/zinc/13/53/29/563135329.db2.gz QUDZFZSROGIBEC-UHFFFAOYSA-N 1 0 469.561 3.749 1 0 JHAFRO Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2Cl)c(C)c1 ZINC000040394302 563138727 /nfs/dbraw/zinc/13/87/27/563138727.db2.gz TXDBKBXULDSLMV-UHFFFAOYSA-O 1 0 469.974 3.732 1 0 JHAFRO [NH3+][C@@H](CC(=O)NC1(c2nc3ccc(Cl)cc3s2)CCS(=O)(=O)CC1)Cc1ccccc1F ZINC000040401199 563139502 /nfs/dbraw/zinc/13/95/02/563139502.db2.gz JKUDQMGKWWSJAL-MRXNPFEDSA-N 1 0 496.029 3.569 1 0 JHAFRO COc1ccc(C[NH+]2CCC(C(=O)Nc3ccc4c(c3)CCc3nnc(C)n3-4)CC2)cc1OC ZINC000040423185 563142252 /nfs/dbraw/zinc/14/22/52/563142252.db2.gz OAOVLLNMFCHNMZ-UHFFFAOYSA-N 1 0 461.566 3.542 1 0 JHAFRO COc1cc(/C=C/C(=O)O[C@@H]2C[C@@H]3[C@@H](OC(=O)c4ccccc4)C[C@H](C2)[N@H+]3C)cc(OC)c1OC ZINC000040847371 563149358 /nfs/dbraw/zinc/14/93/58/563149358.db2.gz PLZLLRPGNBZDSI-TYBLWADWSA-N 1 0 481.545 3.730 1 0 JHAFRO CCCCCC(=O)N(C)[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000040861485 563150155 /nfs/dbraw/zinc/15/01/55/563150155.db2.gz ZQBYOXIRDIOMDW-OUBLWOLJSA-N 1 0 468.638 3.667 1 0 JHAFRO CCCS(=O)(=O)N1CCC(CNC(=O)c2cc(F)cc(F)c2Cl)([C@@H]2CCCC[N@@H+]2C)CC1 ZINC000040866652 563151197 /nfs/dbraw/zinc/15/11/97/563151197.db2.gz GAUTYHKZTBWXHG-IBGZPJMESA-N 1 0 492.032 3.654 1 0 JHAFRO CN1CCN(C(=[NH2+])c2ccc(C(=O)Nc3ccccc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1 ZINC000040895065 563153796 /nfs/dbraw/zinc/15/37/96/563153796.db2.gz BIHPKODXDHXTSD-UHFFFAOYSA-N 1 0 476.968 3.812 1 0 JHAFRO CN(CCC[N@H+](C)Cc1ccc(S(N)(=O)=O)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040935354 563157719 /nfs/dbraw/zinc/15/77/19/563157719.db2.gz DIJQFCVOJFHNMA-UHFFFAOYSA-N 1 0 496.633 3.519 1 0 JHAFRO CC[C@@H](C)[NH2+]Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O ZINC000040955230 563160690 /nfs/dbraw/zinc/16/06/90/563160690.db2.gz IUPOUNFOIQBJFD-OAHLLOKOSA-N 1 0 466.611 4.399 1 0 JHAFRO O=C(N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+]CCC(F)(F)F)c1cccc(OCC2CC2)c1 ZINC000045168373 563173703 /nfs/dbraw/zinc/17/37/03/563173703.db2.gz HWZDXNYZALWPGF-FCHUYYIVSA-N 1 0 450.501 3.719 1 0 JHAFRO COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCC[NH+]3CCCC3)n2)cc1 ZINC000045187318 563174354 /nfs/dbraw/zinc/17/43/54/563174354.db2.gz BHLSPAUMSULKHB-DEOSSOPVSA-N 1 0 474.609 3.963 1 0 JHAFRO Oc1ccc(CCCNc2nc(NCc3cccc4ccccc43)nc(N3CC[NH2+]CC3)n2)cc1 ZINC000045190007 563175409 /nfs/dbraw/zinc/17/54/09/563175409.db2.gz YATULERIZWNKGN-UHFFFAOYSA-N 1 0 469.593 3.797 1 0 JHAFRO CNC(=O)[C@@H]1Cc2c3cc(Br)ccc3[nH]c2C2(CC[NH+](CCc3ccccc3)CC2)N1 ZINC000045196451 563177920 /nfs/dbraw/zinc/17/79/20/563177920.db2.gz QBRNJDCQVTUABQ-QFIPXVFZSA-N 1 0 481.438 3.725 1 0 JHAFRO CCC[N@H+](CCN1CCN(c2nccc3ccccc32)CC1)[C@H]1CCc2nc(N)sc2C1 ZINC000045283305 563183341 /nfs/dbraw/zinc/18/33/41/563183341.db2.gz SNMHDHJEXUFVCO-FQEVSTJZSA-N 1 0 450.656 3.665 1 0 JHAFRO Oc1ccc(-c2nc3c(cnn3C3CC[NH+](Cc4ccccc4)CC3)c(N3CCOCC3)n2)cc1 ZINC000045283842 563183556 /nfs/dbraw/zinc/18/35/56/563183556.db2.gz VCVGIBMHLBEHEP-UHFFFAOYSA-N 1 0 470.577 3.873 1 0 JHAFRO C[C@H]1CCCC[N@@H+]1CCCNc1ncc(C(=O)NCCc2ccccc2)c(NC[C@@H]2CCCO2)n1 ZINC000045320140 563188035 /nfs/dbraw/zinc/18/80/35/563188035.db2.gz FCEOOKKZILVMGX-GMAHTHKFSA-N 1 0 480.657 3.716 1 0 JHAFRO COc1ccc2ncc(F)c(CCN3C[C@@H](O)[C@@H](C[NH2+]Cc4ccc5ccccc5c4)C3)c2n1 ZINC000045321753 563188248 /nfs/dbraw/zinc/18/82/48/563188248.db2.gz MYBRROHDXGDZMF-SQJMNOBHSA-N 1 0 460.553 3.556 1 0 JHAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]CCOc4c(C)cccc4F)CC3)c2c1 ZINC000045323955 563188987 /nfs/dbraw/zinc/18/89/87/563188987.db2.gz XVVKYLLNOLNRGJ-VWLOTQADSA-N 1 0 453.558 3.857 1 0 JHAFRO Cc1ccc(NC(=O)Nc2ccc(Cn3ncc(N4CCC[NH2+]CC4)c(Cl)c3=O)cc2)cc1 ZINC000045335216 563189946 /nfs/dbraw/zinc/18/99/46/563189946.db2.gz MWHUAFSENUXMPF-UHFFFAOYSA-N 1 0 466.973 3.697 1 0 JHAFRO CC1(C)CCc2cc(S(=O)(=O)Nc3ccc4c(c3)CC[N@@H+](Cc3cc[nH]n3)CC4)ccc2O1 ZINC000049000334 563196994 /nfs/dbraw/zinc/19/69/94/563196994.db2.gz LETHZUWMSLKXIX-UHFFFAOYSA-N 1 0 466.607 3.915 1 0 JHAFRO CNC(=O)CN1Cc2ccccc2N(C2CC[NH+](C3CCCCCCCCC3)CC2)S1(=O)=O ZINC000049031706 563197955 /nfs/dbraw/zinc/19/79/55/563197955.db2.gz RZDUOQROGWWVSU-UHFFFAOYSA-N 1 0 476.687 3.657 1 0 JHAFRO CCc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cccc(CNCC[NH2+]C)c1 ZINC000049054720 563200458 /nfs/dbraw/zinc/20/04/58/563200458.db2.gz SPSXISCCCWERLI-UHFFFAOYSA-N 1 0 459.516 3.693 1 0 JHAFRO O=C1N(Cc2cn(CCF)nn2)CN(c2ccccc2)C12CC[NH+](Cc1coc3ccccc13)CC2 ZINC000053246982 563205409 /nfs/dbraw/zinc/20/54/09/563205409.db2.gz WEABCZGCKKUPTB-UHFFFAOYSA-N 1 0 488.567 3.835 1 0 JHAFRO O=C(N[C@@H](CC[N@H+]1C[C@H]2CN(C(=O)c3ccccn3)C[C@H]2C1)c1cccc(F)c1)C1CCCC1 ZINC000058576406 563207719 /nfs/dbraw/zinc/20/77/19/563207719.db2.gz OCBVAJSWEKDHMA-ZDXQCDESSA-N 1 0 464.585 3.662 1 0 JHAFRO CC(C)NC(=O)Cn1c(=O)c2cc(N3CCC4(CC[N@H+](C)C4)CC3)cn2cc1-c1cccc(Cl)c1 ZINC000058582780 563207821 /nfs/dbraw/zinc/20/78/21/563207821.db2.gz FAWFLXYIEZFWCM-UHFFFAOYSA-N 1 0 496.055 3.868 1 0 JHAFRO CC(C)NC(=O)Cn1c(=O)c2cc(OCCC[NH+]3CCCCC3)nn2cc1-c1cccc(Cl)c1 ZINC000058590905 563208097 /nfs/dbraw/zinc/20/80/97/563208097.db2.gz RBBMWSPNPSCSOC-UHFFFAOYSA-N 1 0 486.016 3.596 1 0 JHAFRO COCC(=O)Nc1ccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@H+](Cc5ccccc5)[C@H]4C3)o2)cc1 ZINC000058662313 563208694 /nfs/dbraw/zinc/20/86/94/563208694.db2.gz QARNNIAFWNNLSR-IRLDBZIGSA-N 1 0 484.560 3.580 1 0 JHAFRO CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H]([NH3+])CC1CCCCC1)C(C)C)C(=O)NCc1ccccn1 ZINC000003799998 562928392 /nfs/dbraw/zinc/92/83/92/562928392.db2.gz RDJXAEYEVQHGII-WIGBTLJFSA-N 1 0 474.690 3.550 1 0 JHAFRO O=C(NCCC[NH+]1CCN(c2cccc(Cl)c2)CC1)[C@@H]1CCC(=O)N1Cc1ccccc1Cl ZINC000004035381 562932011 /nfs/dbraw/zinc/93/20/11/562932011.db2.gz YGEMUJHRXZSIBA-QHCPKHFHSA-N 1 0 489.447 3.813 3 0 JHAFRO O=C(c1cn2ccccc2n1)N1CCOc2ccc(C[N@@H+]3CCC[C@H](C(=O)c4cccnc4)C3)cc2C1 ZINC000011784629 562957657 /nfs/dbraw/zinc/95/76/57/562957657.db2.gz MJXBAFPVBAJEIQ-QHCPKHFHSA-N 1 0 495.583 3.859 1 0 JHAFRO Cc1ccc2c(c1)C[C@H]([NH2+]CC1CN(CCNS(=O)(=O)c3cccc4ccccc43)C1)CCC2 ZINC000013439530 562962837 /nfs/dbraw/zinc/96/28/37/562962837.db2.gz AMQSYOMODAGIDR-AREMUKBSSA-N 1 0 477.674 3.896 1 0 JHAFRO COc1ccc(C[C@@H]2CN3C(=[NH+]C[C@@H]3C)N2C[C@H](C)NC(=O)c2ccc(C)c(Br)c2)cc1 ZINC000013545631 562973204 /nfs/dbraw/zinc/97/32/04/562973204.db2.gz ZKGGNOWJMCXHPV-BBTUJRGHSA-N 1 0 499.453 3.871 3 0 JHAFRO O=S(=O)(Nc1ccc2[nH]cc(C[C@H]3CCC[NH2+]3)c2c1)c1ccc(I)cc1 ZINC000013607635 562979000 /nfs/dbraw/zinc/97/90/00/562979000.db2.gz SWRPUCLGLZFGDS-OAHLLOKOSA-N 1 0 481.359 3.868 1 0 JHAFRO COc1ccc2onc(N3CC[NH+](CCCCNC(=O)c4cc5cccc(OC)c5o4)CC3)c2c1 ZINC000013679076 562983979 /nfs/dbraw/zinc/98/39/79/562983979.db2.gz MVSPKSXZRIYQCT-UHFFFAOYSA-N 1 0 478.549 3.923 1 0 JHAFRO CC(C)(C)NC(=O)[C@H](Cc1ccccc1)[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000013725272 562984791 /nfs/dbraw/zinc/98/47/91/562984791.db2.gz VKWFIQOEMOOVBX-KMDXXIMOSA-N 1 0 483.653 3.599 1 0 JHAFRO C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)C[C@H](C)[NH2+]1 ZINC000013796052 562993155 /nfs/dbraw/zinc/99/31/55/562993155.db2.gz LVYZKBWVLHDYFV-OKILXGFUSA-N 1 0 479.503 3.969 1 0 JHAFRO CCC[N@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(C(=O)NC)c2C1 ZINC000013809346 562995683 /nfs/dbraw/zinc/99/56/83/562995683.db2.gz CADNWDWVMFMZHL-FQEVSTJZSA-N 1 0 469.626 3.551 1 0 JHAFRO O=c1nc2[nH]c3ccc(OCCCCc4nnnn4C4CC[NH+](Cc5ccccc5)CC4)cc3cc-2[nH]1 ZINC000013833431 563000445 /nfs/dbraw/zinc/00/04/45/563000445.db2.gz GEHYTZLPTLHWRZ-UHFFFAOYSA-N 1 0 498.591 3.630 1 0 JHAFRO Cn1c2cc(NCCCN3CC[NH+](C)CC3)ncc2cc(-c2c(Cl)cccc2Cl)c1=O ZINC000019368594 563015041 /nfs/dbraw/zinc/01/50/41/563015041.db2.gz QHXLYXAXXJZXCK-UHFFFAOYSA-N 1 0 460.409 3.957 1 0 JHAFRO O=c1[nH]ccc2c(OC[C@H](O)CN3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cccc12 ZINC000022934112 563018699 /nfs/dbraw/zinc/01/86/99/563018699.db2.gz AFNCJMSWYZEURT-XMMPIXPASA-N 1 0 469.585 3.675 1 0 JHAFRO COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1[nH+]c2c(cc1C)CCCN2 ZINC000026003792 563021411 /nfs/dbraw/zinc/02/14/11/563021411.db2.gz KJTGODHDGKRMDH-NRFANRHFSA-N 1 0 454.571 3.627 1 0 JHAFRO CCN(C(C)=O)C1CC[NH+](CC[C@@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026498067 563029002 /nfs/dbraw/zinc/02/90/02/563029002.db2.gz GYZLSKRUVXZPIG-DEOSSOPVSA-N 1 0 471.667 3.814 1 0 JHAFRO COc1cc2c(cc1OC)CN(C(=O)CC[NH+]1CCC(CCOc3ccc4c(c3)OCO4)CC1)CC2 ZINC000026822934 563035777 /nfs/dbraw/zinc/03/57/77/563035777.db2.gz ZAWDUYBNOKJZLZ-UHFFFAOYSA-N 1 0 496.604 3.888 1 0 JHAFRO O=C1N[C@H](Cc2c[nH]cn2)C(=O)N1C[C@H](CC[NH+]1CCC(c2ccccc2)CC1)c1ccccc1 ZINC000026834887 563036525 /nfs/dbraw/zinc/03/65/25/563036525.db2.gz DZHBVHZXCWRTLK-AZGAKELHSA-N 1 0 471.605 3.926 1 0 JHAFRO CCOc1ccc(/C=C/C(=O)Nc2ccc(NC(=O)[C@@H](O)[C@H]([NH3+])CCSCC)cc2)cc1 ZINC000026944970 563037852 /nfs/dbraw/zinc/03/78/52/563037852.db2.gz QNIGVQIVSNZSCJ-LJFQJDCTSA-N 1 0 457.596 3.507 1 0 JHAFRO O=c1[nH]c2cccc(CC[NH2+]CCCCCC[NH2+]CCc3ccc([O-])c4[nH]c(=O)sc43)c2s1 ZINC000026969165 563038301 /nfs/dbraw/zinc/03/83/01/563038301.db2.gz HSFVHZPPUZEORD-UHFFFAOYSA-N 1 0 486.663 3.723 1 0 JHAFRO Cc1nc(-c2ccccc2)c2c(n1)[C@H]1Oc3c4c(ccc3O)C[C@H]3[N@@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000027107372 563040441 /nfs/dbraw/zinc/04/04/41/563040441.db2.gz ZNRRBJWDMTUOSW-GGRYPKIFSA-N 1 0 467.569 3.857 1 0 JHAFRO CO[C@H](C)C(=O)OCC1(N(C(=O)[C@@H](C)OC)c2ccccc2)CC[NH+](CCc2cccs2)CC1 ZINC000028016783 563055038 /nfs/dbraw/zinc/05/50/38/563055038.db2.gz CDHJITUHOCSPJU-NHCUHLMSSA-N 1 0 488.650 3.771 1 0 JHAFRO Nc1nc(-c2cccc(C[NH+]3CCN(c4ccccc4)CC3)c2)cc2nc(-c3ccco3)nn21 ZINC000028112251 563056468 /nfs/dbraw/zinc/05/64/68/563056468.db2.gz FGGNAZTZLVVXBO-UHFFFAOYSA-N 1 0 451.534 3.956 1 0 JHAFRO CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3ccc(Cl)cc3)s2)C1)[C@@H]1CC[N@H+](C)C1 ZINC000028463832 563064875 /nfs/dbraw/zinc/06/48/75/563064875.db2.gz DXPQTIFRUPVOMF-MOPGFXCFSA-N 1 0 461.031 3.971 1 0 JHAFRO O=c1ccn([C@@H]2C[C@H](F)[C@@H](C[NH2+]C(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1 ZINC000028528782 563068334 /nfs/dbraw/zinc/06/83/34/563068334.db2.gz YQCHGQGDXXQRSN-GSLIJJQTSA-N 1 0 471.532 3.744 1 0 JHAFRO COc1ccccc1N1CC[NH+](C[C@@H](O)CCNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1 ZINC000028711337 563076429 /nfs/dbraw/zinc/07/64/29/563076429.db2.gz TUZMIWVHPWQEBK-DEOSSOPVSA-N 1 0 471.601 3.569 1 0 JHAFRO COc1ccc2nccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(c3)NCCS5)C4)c2n1 ZINC000028817437 563079767 /nfs/dbraw/zinc/07/97/67/563079767.db2.gz WFOYAANQGHZATP-SFHVURJKSA-N 1 0 458.591 3.989 1 0 JHAFRO CC(C)C[C@@H]1NC(=O)C2(CC[NH+](Cc3ccc(Oc4ccccc4)cc3)CC2)N(CC[C@@H](C)O)C1=O ZINC000028817804 563079952 /nfs/dbraw/zinc/07/99/52/563079952.db2.gz OJHDBBXDBNHARM-GJZUVCINSA-N 1 0 493.648 3.958 1 0 JHAFRO C[C@H]1CCC[N@@H+]1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3F)CC2=O)cc1 ZINC000028870330 563084151 /nfs/dbraw/zinc/08/41/51/563084151.db2.gz LAQGPQNMQRFDIM-SFHVURJKSA-N 1 0 457.521 3.707 1 0 JHAFRO [NH3+]CCCn1cc(C2=C(c3c[nH]c4ccc(Br)cc34)C(=O)NC2=O)c2ccccc21 ZINC000029125245 563094585 /nfs/dbraw/zinc/09/45/85/563094585.db2.gz VZARMENICQXOFQ-UHFFFAOYSA-N 1 0 463.335 3.801 1 0 JHAFRO CC[C@H](C[C@@H](O)[N@@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)NC(=O)Nc1cccc(-c2nnnn2C)c1 ZINC000029130210 563096984 /nfs/dbraw/zinc/09/69/84/563096984.db2.gz HTZBCHVAMWNYJY-BPUDTRNYSA-N 1 0 495.603 3.580 1 0 JHAFRO COc1ccc(SCC[N@H+](C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029317736 563100057 /nfs/dbraw/zinc/10/00/57/563100057.db2.gz VVYPCJCKRVVQED-UHFFFAOYSA-N 1 0 488.650 3.762 1 0 JHAFRO CC(C)(Cc1ccc(I)cc1)[NH2+]C[C@@H](O)c1ccc(O)c2[nH]c(=O)ccc12 ZINC000029339287 563100896 /nfs/dbraw/zinc/10/08/96/563100896.db2.gz ZTJVIQDVUHZCCL-GOSISDBHSA-N 1 0 478.330 3.895 1 0 JHAFRO Cc1cc(NC(=O)NCCC[N@@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 ZINC000029395019 563102030 /nfs/dbraw/zinc/10/20/30/563102030.db2.gz LCJFXGJVEJVLLZ-FQEVSTJZSA-N 1 0 465.577 3.791 1 0 JHAFRO CN(CCC[NH+]1CCC2(CC1)OCc1ccccc12)C(=O)[C@H](c1ccc(F)c(F)c1)n1cncn1 ZINC000034176502 563112344 /nfs/dbraw/zinc/11/23/44/563112344.db2.gz XXEDWUDQENPOIM-DEOSSOPVSA-N 1 0 481.547 3.516 1 0 JHAFRO COc1cccc2c1CC[C@@H]1C[N@H+](CCCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]21 ZINC000034800973 563115436 /nfs/dbraw/zinc/11/54/36/563115436.db2.gz JSVIAXKQDMQOAP-UZLBHIALSA-N 1 0 461.587 3.965 1 0 JHAFRO O=C(CCC(=O)N1C[C@@H]2CCC[N@@H+]2C[C@H]1Cc1ccccc1)NCCc1c[nH]c2ccccc12 ZINC000036286078 563125355 /nfs/dbraw/zinc/12/53/55/563125355.db2.gz PZWWUMRKSGYBFR-BJKOFHAPSA-N 1 0 458.606 3.525 1 0 JHAFRO CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3C[NH2+]CC3CCCC3)cc2)cc1 ZINC000036349111 563126544 /nfs/dbraw/zinc/12/65/44/563126544.db2.gz OBDUDEIQRJXAIR-UHFFFAOYSA-N 1 0 480.638 3.603 1 0 JHAFRO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)[N@@H+]1CCCC[C@@]21C(=O)OC ZINC000036386482 563128734 /nfs/dbraw/zinc/12/87/34/563128734.db2.gz FWGOBADCMHWBFA-IFOBJOEFSA-N 1 0 450.510 3.566 3 0 JHAFRO Cc1nc(N2CCC([NH3+])CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 ZINC000038211375 563133161 /nfs/dbraw/zinc/13/31/61/563133161.db2.gz KAHBEUKJRZVFSH-UHFFFAOYSA-N 1 0 475.471 3.782 1 0 JHAFRO CCn1cc(C[NH+]2CCN(c3cccc4[nH]c(-c5ccc(C(C)(C)C)cc5)nc43)CC2)c(=O)[nH]c1=O ZINC000040865965 563151140 /nfs/dbraw/zinc/15/11/40/563151140.db2.gz YJBAGQATRBRFBC-UHFFFAOYSA-N 1 0 486.620 3.720 1 0 JHAFRO O=C1CC[C@](c2cccc(O)c2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C(=O)N1 ZINC000040974163 563161683 /nfs/dbraw/zinc/16/16/83/563161683.db2.gz SZXJEBDSXHCANT-HSZRJFAPSA-N 1 0 457.368 3.741 1 0 JHAFRO C[NH+](C)CCCn1cc(C2=C(n3ccc4ncccc43)C(=O)NC2=O)c2ccc(Br)cc21 ZINC000043080106 563166990 /nfs/dbraw/zinc/16/69/90/563166990.db2.gz NYWFJJLPHMRJFV-UHFFFAOYSA-N 1 0 492.377 3.730 1 0 JHAFRO O=C(NC1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CCC[C@@H](CO)C1 ZINC000043119469 563167278 /nfs/dbraw/zinc/16/72/78/563167278.db2.gz HOTDCTULQONLKR-LJQANCHMSA-N 1 0 464.532 3.874 1 0 JHAFRO CNC(=O)[C@H]1Cc2c3ccc(Br)cc3[nH]c2C2(CC[NH+](CCc3ccccc3)CC2)N1 ZINC000045166911 563172867 /nfs/dbraw/zinc/17/28/67/563172867.db2.gz GHGUHIUNZMDWKF-JOCHJYFZSA-N 1 0 481.438 3.725 1 0 JHAFRO COc1ccc2ncc(F)c([C@@H](O)CN3CCC([NH2+]Cc4cc5c(cn4)OCS5)CC3)c2c1 ZINC000045229034 563180684 /nfs/dbraw/zinc/18/06/84/563180684.db2.gz DVFDSQVDMGRACC-NRFANRHFSA-N 1 0 470.570 3.507 1 0 JHAFRO COc1ccc(NC(=O)[C@H](Cc2ccccc2)Nc2nc(NCC[NH+]3CCCC3)ncc2C)cc1 ZINC000045229659 563181010 /nfs/dbraw/zinc/18/10/10/563181010.db2.gz KGMJEGBXAWVMNY-DEOSSOPVSA-N 1 0 474.609 3.963 1 0 JHAFRO CC[NH2+]CC1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)N1CCCC1)OCO3 ZINC000045245535 563181701 /nfs/dbraw/zinc/18/17/01/563181701.db2.gz DMBCFEUBVIAKBS-CLJLJLNGSA-N 1 0 494.588 3.818 1 0 JHAFRO CCCOc1c(CN(C)C(=O)/C=C/c2cnc3c(c2)CC2(CC[NH+](C)CC2)C(=O)N3)cccc1OC ZINC000045259886 563183115 /nfs/dbraw/zinc/18/31/15/563183115.db2.gz BYOSWWXWRKDSMR-MDZDMXLPSA-N 1 0 492.620 3.757 1 0 JHAFRO CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@@]1(C)Cc2ccc(O)cc2CN1 ZINC000045289430 563184714 /nfs/dbraw/zinc/18/47/14/563184714.db2.gz CQLYHGWVFIHRFP-BGRIWLGQSA-N 1 0 479.665 3.943 1 0 JHAFRO CC(C)CN([C@H](C)C(=O)N[C@@H](C[NH+]1CCCC1)c1ccccc1)S(=O)(=O)Cc1ccccc1 ZINC000045314940 563187306 /nfs/dbraw/zinc/18/73/06/563187306.db2.gz ZIHKNZYAUAFXPH-RDGATRHJSA-N 1 0 471.667 3.816 1 0 JHAFRO Cn1cc(CCNc2ccnc(NC3(C[NH+]4CCN(C)CC4)CCCCC3)n2)c2ccccc21 ZINC000045322910 563188688 /nfs/dbraw/zinc/18/86/88/563188688.db2.gz APNDGCMWEYDHMH-UHFFFAOYSA-N 1 0 461.658 3.985 1 0 JHAFRO COc1cc2c(cc1OCCN1CCC([NH3+])CC1)N(C(=O)/C=C/c1ccccc1Cl)CC2 ZINC000045334443 563189508 /nfs/dbraw/zinc/18/95/08/563189508.db2.gz GBZXYTQQHBVIDY-VOTSOKGWSA-N 1 0 455.986 3.753 1 0 JHAFRO CCOC(=O)c1ccccc1NC(=S)N1CCC[N@H+](Cc2ccc(NC(C)=O)cc2)CC1 ZINC000045336665 563190307 /nfs/dbraw/zinc/19/03/07/563190307.db2.gz BVDMYXKUKAGBRD-UHFFFAOYSA-N 1 0 454.596 3.726 1 0 JHAFRO C[N@H+](CCO)[C@@H]1CCN(C(=O)c2ccc(Cn3c4ccccc4nc3-c3ccccc3)cc2)C1 ZINC000045367269 563193252 /nfs/dbraw/zinc/19/32/52/563193252.db2.gz QRJAKWCREBZWIN-XMMPIXPASA-N 1 0 454.574 3.890 1 0 JHAFRO O=C1Cc2c(ccc3c2OC[C@@H](C[N@H+]2[C@@H]4CC[C@H]2CC(Cc2ccc5c(c2)NC(=O)CC5)C4)O3)N1 ZINC000049050565 563199952 /nfs/dbraw/zinc/19/99/52/563199952.db2.gz DZVJBZTUTCHLSB-VCYXJBJXSA-N 1 0 473.573 3.691 1 0 JHAFRO C[NH2+]CCS(=O)(=O)NC[C@H]1CC[C@H]2[C@H](c3ccccc3)Nc3ccc(C(F)(F)F)cc3[C@H]2O1 ZINC000049111616 563202297 /nfs/dbraw/zinc/20/22/97/563202297.db2.gz CGZLIOYPWHSAHJ-KSCDAYEDSA-N 1 0 483.556 3.847 1 0 JHAFRO Cc1ccccc1N1CC[NH+](C[C@H](O)CN2CCC(c3ccccc3)(c3ccccc3)C2=O)CC1 ZINC000053151140 563205008 /nfs/dbraw/zinc/20/50/08/563205008.db2.gz PMNUNIWMBSNCGQ-MHZLTWQESA-N 1 0 469.629 3.697 1 0 JHAFRO CCOc1cc(C[NH+]2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-n1ccnc1 ZINC000058506426 563206722 /nfs/dbraw/zinc/20/67/22/563206722.db2.gz YTYBDUVKLIFXAG-UHFFFAOYSA-N 1 0 463.582 3.768 1 0 JHAFRO COc1ccc(Oc2ccc([C@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)cc1 ZINC000001551308 562921157 /nfs/dbraw/zinc/92/11/57/562921157.db2.gz MYZCPKDNZHBRTN-INIZCTEOSA-N 1 0 461.522 3.770 1 0 JHAFRO NC(=[NH2+])c1ccc(NC(=O)c2ccc3c(c2)N[C@H](CC(=O)[O-])C[N@@H+](CCc2ccccc2)C3)cc1 ZINC000003807651 562928609 /nfs/dbraw/zinc/92/86/09/562928609.db2.gz LTQLHHJBHMSIOH-HSZRJFAPSA-N 1 0 471.561 3.536 1 0 JHAFRO Cc1ccc(C[NH3+])cc1NC(=O)CN1CCCC[C@@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O ZINC000003992185 562931762 /nfs/dbraw/zinc/93/17/62/562931762.db2.gz BVTOALZLIBJPNB-RUZDIDTESA-N 1 0 484.600 3.870 1 0 JHAFRO COC[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(C(=O)c2cc(-c4ccccc4)n[nH]2)CCO3)C1 ZINC000011974825 562958056 /nfs/dbraw/zinc/95/80/56/562958056.db2.gz VAAQKTAWVWLRBZ-OAQYLSRUSA-N 1 0 460.578 3.970 1 0 JHAFRO COc1ccc([C@@H]2Cc3cc(OC(=O)C(C)(C)C)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450871 562964748 /nfs/dbraw/zinc/96/47/48/562964748.db2.gz QZQXXSLGKXVYEU-UKILVPOCSA-N 1 0 496.604 3.813 1 0 JHAFRO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cc(C(=O)N(C)C)cc(C(=O)N(C)C)c2)c1F ZINC000013474036 562966600 /nfs/dbraw/zinc/96/66/00/562966600.db2.gz KEYGRXSTZMMMNP-UHFFFAOYSA-N 1 0 497.502 3.940 1 0 JHAFRO O=c1ccc(-n2ccnc2)nn1CCCCCCC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000013475448 562966977 /nfs/dbraw/zinc/96/69/77/562966977.db2.gz QUZJDTWGCMBFBE-UHFFFAOYSA-N 1 0 455.006 3.855 1 0 JHAFRO CN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2C[C@@H]3C[C@H]2C[NH2+]3)n1 ZINC000013492578 562969868 /nfs/dbraw/zinc/96/98/68/562969868.db2.gz KXOXNFUDNMBMPL-VXKWHMMOSA-N 1 0 494.043 3.505 1 0 JHAFRO CC(C)[C@@H](C[N@@H+]1CC[C@](C)(c2cccc(O)c2)[C@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 ZINC000013523938 562971208 /nfs/dbraw/zinc/97/12/08/562971208.db2.gz ZLVXBBHTMQJRSX-PDJOKWROSA-N 1 0 465.638 3.553 1 0 JHAFRO CCC[N@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(C(=O)NC)c2C1 ZINC000013809344 562995632 /nfs/dbraw/zinc/99/56/32/562995632.db2.gz CADNWDWVMFMZHL-HXUWFJFHSA-N 1 0 469.626 3.551 1 0 JHAFRO COc1cccc(OC)c1N1CCN(CCC2CC[NH+](C[C@@H]3COc4ccccc4O3)CC2)C1=O ZINC000013813729 562996127 /nfs/dbraw/zinc/99/61/27/562996127.db2.gz GDFJXSNFSJUFOA-OAQYLSRUSA-N 1 0 481.593 3.888 1 0 JHAFRO O=C(Cc1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C[NH+]2CCCC2)C1 ZINC000013832119 562999472 /nfs/dbraw/zinc/99/94/72/562999472.db2.gz WYEAQHLYRCMOEH-OAQYLSRUSA-N 1 0 474.432 3.914 1 0 JHAFRO [NH3+]CC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nnc(CCc2ccccc2)n1-c1ccccc1 ZINC000014970404 563009627 /nfs/dbraw/zinc/00/96/27/563009627.db2.gz MNJBFWNIEUCCFS-RUZDIDTESA-N 1 0 464.573 3.893 1 0 JHAFRO Cc1ccccc1-c1ccc(C[N@H+]2CCc3nnc(CNC(=O)c4ccccn4)n3CC2)cc1 ZINC000019953246 563015509 /nfs/dbraw/zinc/01/55/09/563015509.db2.gz GOCAFCABRZWSMH-UHFFFAOYSA-N 1 0 452.562 3.637 1 0 JHAFRO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](Cc4csc5ccccc45)CC3)[C@@H]1CO2 ZINC000022930626 563018303 /nfs/dbraw/zinc/01/83/03/563018303.db2.gz SNKCREOVGWDJDI-RDPSFJRHSA-N 1 0 479.602 3.848 1 0 JHAFRO O=C1[C@@H](NS(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)CCN1CCNc1cc[nH+]cc1 ZINC000025981183 563020963 /nfs/dbraw/zinc/02/09/63/563020963.db2.gz ZPZOADOTVORXHZ-AWEZNQCLSA-N 1 0 483.040 3.516 1 0 JHAFRO O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2cccnc2)cc1)c1ccc(Cl)c(Cl)c1 ZINC000026186386 563024083 /nfs/dbraw/zinc/02/40/83/563024083.db2.gz SWFWBELGCQKLLB-SFHVURJKSA-N 1 0 496.416 3.761 1 0 JHAFRO O=c1[nH]c2ccccc2c(=O)n1CCN1CC[NH+]([C@H]2C[C@H](c3ccc(F)cc3)c3ccccc32)CC1 ZINC000026375923 563026129 /nfs/dbraw/zinc/02/61/29/563026129.db2.gz XJMYQSULBMVILP-VPUSJEBWSA-N 1 0 484.575 3.723 1 0 JHAFRO CC(C)([NH3+])CN[C@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O ZINC000026825478 563035892 /nfs/dbraw/zinc/03/58/92/563035892.db2.gz DPOBKTPNTADMMP-DEOSSOPVSA-N 1 0 481.604 3.709 1 0 JHAFRO C[N@@H+]1CCC[C@H](OC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027987791 563053811 /nfs/dbraw/zinc/05/38/11/563053811.db2.gz FKAFLSFFJLHFQK-XUZZJYLKSA-N 1 0 455.002 3.771 1 0 JHAFRO CC(=O)Nc1ccc(I)c2c1C[C@@H]([NH+]1CCC(c3ccccc3)CC1)[C@@H](O)C2 ZINC000028234194 563058373 /nfs/dbraw/zinc/05/83/73/563058373.db2.gz MOUUGNUWHFATKV-PKTZIBPZSA-N 1 0 490.385 3.957 1 0 JHAFRO CN(C)C(=O)c1ccc(Cn2c3ccccc3n(Cc3nc4ccccc4n3CC[NH+](C)C)c2=O)cc1 ZINC000028569543 563070463 /nfs/dbraw/zinc/07/04/63/563070463.db2.gz SVYKCTNVXJIYRM-UHFFFAOYSA-N 1 0 496.615 3.513 1 0 JHAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nncn1CCc1c[nH]c2ccccc12 ZINC000028636260 563071751 /nfs/dbraw/zinc/07/17/51/563071751.db2.gz FIIGFCHOLCYSCT-HSZRJFAPSA-N 1 0 455.566 3.621 1 0 JHAFRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccc(Cl)cc1)c2=O ZINC000028641501 563072480 /nfs/dbraw/zinc/07/24/80/563072480.db2.gz PRICKWSOIKQPFF-NRFANRHFSA-N 1 0 483.012 3.776 1 0 in-vivo JHAFRO O=C(CCCC[NH+]1CCN(Cc2ccc(Cl)cc2)CC1)N1CCN(c2ccccc2)CC1 ZINC000028647036 563073445 /nfs/dbraw/zinc/07/34/45/563073445.db2.gz DSKUTZVHEXQHAT-UHFFFAOYSA-N 1 0 455.046 3.977 1 0 JHAFRO COc1cc2c(cc1OC)C1=[NH+]O[C@H](CN3CCN(C/C(C)=C/c4ccccc4)CC3)[C@@H]1CN2 ZINC000028654954 563074360 /nfs/dbraw/zinc/07/43/60/563074360.db2.gz JODRRUQCPGURFJ-MLGBUKCBSA-N 1 0 462.594 3.570 1 0 JHAFRO C[NH+]1CCN(Cc2ccn3ncnc(Nc4ccc5c(cnn5Cc5cccc(F)c5)c4)c23)CC1 ZINC000028817162 563079656 /nfs/dbraw/zinc/07/96/56/563079656.db2.gz DQYLUXJFGRYNJA-UHFFFAOYSA-N 1 0 470.556 3.757 1 0 JHAFRO CCCCN1C(=O)[C@H]([C@@H](O)C(C)C)NC(=O)C12CC[NH+](Cc1ccc(Oc3ccccc3)cc1)CC2 ZINC000028817817 563079916 /nfs/dbraw/zinc/07/99/16/563079916.db2.gz WUTCDIFLPLKLBC-UIOOFZCWSA-N 1 0 493.648 3.958 1 0 JHAFRO CS(=O)(=O)N[C@H](Cc1ccc(NC(N)=[NH2+])cc1)P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028869485 563083958 /nfs/dbraw/zinc/08/39/58/563083958.db2.gz IBIDHFLEIDMKCW-NRFANRHFSA-N 1 0 488.506 3.761 1 0 JHAFRO CCNC(=O)[C@H](C[NH2+]Cc1ccc(C)cc1C)NC(=O)CCC(=O)c1cccc(C(F)(F)F)c1 ZINC000028952343 563087546 /nfs/dbraw/zinc/08/75/46/563087546.db2.gz PVVOYZPTHDBAMP-NRFANRHFSA-N 1 0 477.527 3.696 1 0 JHAFRO Cc1cc2c(cc1C)N(CC(=O)N1CCC[C@@H](c3ccccc3)[C@@H]1C[NH+]1CCCC1)C(=O)CO2 ZINC000029045413 563092342 /nfs/dbraw/zinc/09/23/42/563092342.db2.gz BZSFGIPFIXKNRM-ZCYQVOJMSA-N 1 0 461.606 3.899 1 0 JHAFRO Cc1ccc(N2CC[NH+](CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1 ZINC000029123681 563094267 /nfs/dbraw/zinc/09/42/67/563094267.db2.gz DXLPXQOMFQCHQT-UHFFFAOYSA-N 1 0 481.600 3.523 1 0 JHAFRO O=C(CCC[NH+]1CCN(c2ccc(F)cc2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000029123623 563094276 /nfs/dbraw/zinc/09/42/76/563094276.db2.gz LDRLIZFDLBKXLF-UHFFFAOYSA-N 1 0 499.590 3.743 1 0 JHAFRO Cc1ccc(N2CC[NH+](CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)cc1C ZINC000029123497 563094278 /nfs/dbraw/zinc/09/42/78/563094278.db2.gz NAMNOFGNKOBCKQ-UHFFFAOYSA-N 1 0 495.627 3.831 1 0 JHAFRO CCOc1cccc2c3c([nH]c21)[C@@H]1Oc2c4c(ccc2O)C[C@H]2[N@@H+](CC5CC5)CC[C@]41[C@@]2(O)C3 ZINC000029408696 563103016 /nfs/dbraw/zinc/10/30/16/563103016.db2.gz YNIGOSZSMISMMU-OZBXUNDUSA-N 1 0 458.558 3.971 1 0 JHAFRO O=C(OCC[NH+]1CCC(Nc2nc3ccccc3n2Cc2ccc(F)cc2)CC1)N1CCOCC1 ZINC000029569069 563107669 /nfs/dbraw/zinc/10/76/69/563107669.db2.gz XUHUVIQOLLIKDH-UHFFFAOYSA-N 1 0 481.572 3.569 1 0 JHAFRO COc1ccc(CC(=O)NC2CC[NH+](CC[C@H](NC(=O)C3CCC3)c3ccccc3)CC2)cc1 ZINC000033972220 563111419 /nfs/dbraw/zinc/11/14/19/563111419.db2.gz ASIKSLWAHFCDDC-SANMLTNESA-N 1 0 463.622 3.866 1 0 JHAFRO Cc1ccn(CCCC[NH+]2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c(=O)c1 ZINC000034790974 563115080 /nfs/dbraw/zinc/11/50/80/563115080.db2.gz RLMADYPUXGWZSL-UHFFFAOYSA-N 1 0 451.537 3.865 1 0 JHAFRO Cc1cc(-c2cnc(Nc3cnc(CN4CC[NH+](C)CC4)cn3)s2)nc(OC2CCCCC2)n1 ZINC000034804858 563116497 /nfs/dbraw/zinc/11/64/97/563116497.db2.gz DLIDUXYWQPLFEM-UHFFFAOYSA-N 1 0 480.642 3.901 1 0 JHAFRO O=C(NC1CC[NH+]([C@@H]2CCc3cc4c(cc32)OCO4)CC1)c1cc(=O)c2cc(F)ccc2o1 ZINC000036126698 563122528 /nfs/dbraw/zinc/12/25/28/563122528.db2.gz BMVVLXNEZZJMOQ-LJQANCHMSA-N 1 0 450.466 3.543 1 0 JHAFRO CCN1CCS/C1=C/C=c1\s/c(=C/c2sc3c(ccc4ccccc34)[n+]2C)n(CC)c1=O ZINC000038146402 563131727 /nfs/dbraw/zinc/13/17/27/563131727.db2.gz SORNWKNJRQOCLS-FDYZEBBJSA-N 1 0 480.704 3.642 1 0 JHAFRO CN(C(=O)/C=C/c1ccoc1)[C@@H]1CC[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000040421952 563141773 /nfs/dbraw/zinc/14/17/73/563141773.db2.gz PXGJPRXHBFMPLD-RGFCBMLDSA-N 1 0 460.574 3.975 1 0 JHAFRO CCCCCC(=O)N(C)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(OC)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000040861487 563150171 /nfs/dbraw/zinc/15/01/71/563150171.db2.gz ZQBYOXIRDIOMDW-MENBUCELSA-N 1 0 468.638 3.667 1 0 JHAFRO Cc1cc(C2CC[NH+](C)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc21 ZINC000040864548 563150807 /nfs/dbraw/zinc/15/08/07/563150807.db2.gz QOTMLIIRYJJNCS-UHFFFAOYSA-N 1 0 465.989 3.998 1 0 JHAFRO CN(CC(=O)N1CCN(C(=O)c2ccccc2)C[C@@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040979824 563162369 /nfs/dbraw/zinc/16/23/69/563162369.db2.gz LNOZNLGAFQICRV-NRFANRHFSA-N 1 0 489.447 3.879 1 0 JHAFRO O=C(Cn1c2ccccc2nc1C(F)(F)F)N1CCN(c2ccccc2)C[C@@H]1C[NH+]1CCCC1 ZINC000040980344 563162398 /nfs/dbraw/zinc/16/23/98/563162398.db2.gz MWNBQEPXIHQATN-FQEVSTJZSA-N 1 0 471.527 3.868 1 0 JHAFRO O=C(Cc1cccc(Cl)c1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1 ZINC000043077650 563166818 /nfs/dbraw/zinc/16/68/18/563166818.db2.gz OGLACMRZFHCXHJ-QHCPKHFHSA-N 1 0 454.954 3.799 1 0 JHAFRO O=C1N(CC[NH+]2CCC(C(F)(F)F)CC2)CCN1c1cccc(I)c1 ZINC000043078862 563166915 /nfs/dbraw/zinc/16/69/15/563166915.db2.gz XZXRXUCWJOQZBL-UHFFFAOYSA-N 1 0 467.273 3.808 1 0 JHAFRO CCC[N@H+](CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000043120184 563167371 /nfs/dbraw/zinc/16/73/71/563167371.db2.gz KPYXPLTZRLPUAS-VWLOTQADSA-N 1 0 460.622 3.901 1 0 JHAFRO COc1cc(F)c2nccc([C@@H](O)C[NH+]3CCC(NCc4nc5c(cccc5F)[nH]4)CC3)c2c1 ZINC000045193324 563176663 /nfs/dbraw/zinc/17/66/63/563176663.db2.gz KNVNPHYNKYIWDZ-QFIPXVFZSA-N 1 0 467.520 3.686 1 0 JHAFRO COc1ccc2ncc(F)c(CC[NH+]3CCC(CNC(=O)C(=O)c4c[nH]c5ccccc45)CC3)c2n1 ZINC000045230529 563181158 /nfs/dbraw/zinc/18/11/58/563181158.db2.gz VXCJTJSUZOTXHE-UHFFFAOYSA-N 1 0 489.551 3.512 1 0 JHAFRO C[NH+](C)CCNC(=O)N1CCCN(c2ncnc3cc(-c4ccc(Cl)cc4)sc32)CC1 ZINC000045231232 563181379 /nfs/dbraw/zinc/18/13/79/563181379.db2.gz OCTKAQYDMZJROZ-UHFFFAOYSA-N 1 0 459.019 3.795 1 0 JHAFRO C[C@@H]1CCCC[N@@H+]1CCCNc1ncc(C(=O)NCCc2ccccc2)c(NC[C@@H]2CCCO2)n1 ZINC000045320135 563187976 /nfs/dbraw/zinc/18/79/76/563187976.db2.gz FCEOOKKZILVMGX-GGAORHGYSA-N 1 0 480.657 3.716 1 0 JHAFRO COc1ccc2nccc(NC(=O)C3(O)CCC([NH2+]Cc4ccc5c(c4)NCCS5)CC3)c2n1 ZINC000045323044 563188669 /nfs/dbraw/zinc/18/86/69/563188669.db2.gz XEBNKQAEFZLOLA-UHFFFAOYSA-N 1 0 479.606 3.558 1 0 JHAFRO CCOc1ccc(C(=O)N(CC[NH+](C)C)c2ccnc3cc4c(cc32)OCO4)cc1OCC ZINC000045484158 563195390 /nfs/dbraw/zinc/19/53/90/563195390.db2.gz WLHZQTFQBAMJLG-UHFFFAOYSA-N 1 0 451.523 3.969 1 0 JHAFRO COc1ccc(C(=O)Nc2ccccc2-c2cn3c(CN4CC[NH2+]CC4)csc3n2)c(OC)c1 ZINC000045506024 563196394 /nfs/dbraw/zinc/19/63/94/563196394.db2.gz ROFYGYWKRNQBFT-UHFFFAOYSA-N 1 0 477.590 3.738 1 0 JHAFRO C[N@H+](CCCCOc1ccccc1Br)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049051693 563200055 /nfs/dbraw/zinc/20/00/55/563200055.db2.gz ROPKYSTUAKCQFS-JOCHJYFZSA-N 1 0 495.368 3.998 1 0 JHAFRO Cc1cc(N2CC[C@@H]([NH3+])C2)cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000049089355 563201869 /nfs/dbraw/zinc/20/18/69/563201869.db2.gz NPKNHWRWDNDLPC-DYESRHJHSA-N 1 0 478.984 3.563 1 0 JHAFRO CS(=O)(=O)Nc1cccc(OCC[N@@H+]2C[C@@H]3CC[C@H](C2)C3Cc2ccc3c(c2)NC(=O)CC3)c1 ZINC000049109797 563202135 /nfs/dbraw/zinc/20/21/35/563202135.db2.gz YOOMBGFSQWGFNO-SVGJNIJCSA-N 1 0 483.634 3.522 1 0 JHAFRO C[N@H+](CCCCOc1ccccc1Cl)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049124848 563202899 /nfs/dbraw/zinc/20/28/99/563202899.db2.gz URGWUSJRTPMAAA-QFIPXVFZSA-N 1 0 450.917 3.889 1 0 JHAFRO c1ccc(Cn2nnnc2[C@H](c2ccc3ncccc3c2)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000058580909 563207690 /nfs/dbraw/zinc/20/76/90/563207690.db2.gz UTIJHHOMFKBSQD-SANMLTNESA-N 1 0 453.594 3.919 1 0 JHAFRO CC(C)NC(=O)Cn1c(=O)c2cc(OCC3CC[NH+](C)CC3)cn2cc1-c1cccc(Cl)c1 ZINC000058583825 563207944 /nfs/dbraw/zinc/20/79/44/563207944.db2.gz OSMBPHQSJXCCPD-UHFFFAOYSA-N 1 0 471.001 3.667 1 0 JHAFRO CS(=O)(=O)N1Cc2cc(Br)ccc2N(Cc2c[nH]cn2)C[C@H]1CCc1ccccc1 ZINC000261149000 581100761 /nfs/dbraw/zinc/10/07/61/581100761.db2.gz OMODHEKCMZABQT-OAQYLSRUSA-N 1 0 489.439 3.955 1 0 JHAFRO C[N@@H+]1CC[C@@H](c2cn(S(=O)(=O)c3ccc(I)cc3)c3ccccc23)C1 ZINC000003976216 562931296 /nfs/dbraw/zinc/93/12/96/562931296.db2.gz DAUBLWHUGYHXTF-CQSZACIVSA-N 1 0 466.344 3.902 1 0 JHAFRO OC1(c2cccnc2)CC[NH+](Cc2ccc3c(c2)CN(Cc2ccc4nsnc4c2)CCO3)CC1 ZINC000011912745 562957970 /nfs/dbraw/zinc/95/79/70/562957970.db2.gz DWMNCKLTZFFLFD-UHFFFAOYSA-N 1 0 487.629 3.965 1 0 JHAFRO COc1cccc(OCCC[N@@H+]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)c1 ZINC000013558925 562974564 /nfs/dbraw/zinc/97/45/64/562974564.db2.gz CEWRMCPTHVCUHF-FQEVSTJZSA-N 1 0 454.567 3.644 1 0 JHAFRO COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H]([NH3+])CC(C)C)c2=O)c1F ZINC000013580586 562975724 /nfs/dbraw/zinc/97/57/24/562975724.db2.gz MAXNMKDHPDZTAV-MRXNPFEDSA-N 1 0 475.511 3.833 1 0 JHAFRO COc1ccc2onc(N3CC[NH+](CCCCNC(=O)c4cccc(-c5noc(C)n5)c4)CC3)c2c1 ZINC000013679108 562983964 /nfs/dbraw/zinc/98/39/64/562983964.db2.gz ZPVPYUKSPMCCQN-UHFFFAOYSA-N 1 0 490.564 3.527 1 0 JHAFRO O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](CC2CCCCCC2)CC1 ZINC000013725847 562984799 /nfs/dbraw/zinc/98/47/99/562984799.db2.gz MHRIUPAJACZYAV-UHFFFAOYSA-N 1 0 465.598 3.678 1 0 JHAFRO C[N@H+](CCOCCNC(=S)NC(=O)c1ccc2c(c1)C(=O)c1ccccc1-2)Cc1ccccc1 ZINC000013742421 562987443 /nfs/dbraw/zinc/98/74/43/562987443.db2.gz QDMQSDWGWSGNCC-UHFFFAOYSA-N 1 0 473.598 3.651 1 0 JHAFRO COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1CCCCC1)C(C)=O ZINC000013746496 562988045 /nfs/dbraw/zinc/98/80/45/562988045.db2.gz IUIUBUZQXJCBDQ-DEOSSOPVSA-N 1 0 476.621 3.738 1 0 JHAFRO CC(C)(O)[C@@H]1SCN(CCCC[NH+]2CCN(c3csc4cc(F)ccc43)CC2)C1=O ZINC000013759435 562989257 /nfs/dbraw/zinc/98/92/57/562989257.db2.gz QYJJLSBKUVWTLC-HXUWFJFHSA-N 1 0 451.633 3.615 1 0 JHAFRO [NH3+]CCCC[C@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)SCCN(CCc2ccccc2)C1=O ZINC000013801560 562994147 /nfs/dbraw/zinc/99/41/47/562994147.db2.gz AAFBBYLIBYKZEB-RPBOFIJWSA-N 1 0 478.662 3.511 1 0 JHAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5cc(C)ccc5sc4c3=O)C[C@@H]21 ZINC000013807876 562995505 /nfs/dbraw/zinc/99/55/05/562995505.db2.gz ZVEGISGGPKQZEM-OXJNMPFZSA-N 1 0 461.587 3.883 1 0 JHAFRO Fc1cc(F)cc(CCN2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 ZINC000022446269 563017041 /nfs/dbraw/zinc/01/70/41/563017041.db2.gz BLVVWPOJELUFFG-UHFFFAOYSA-N 1 0 450.537 3.820 1 0 JHAFRO COCc1nnc2c3ccccc3c(OCc3cccc(C[NH2+]CCc4ccccc4)n3)nn12 ZINC000026496898 563028844 /nfs/dbraw/zinc/02/88/44/563028844.db2.gz CAKMUDOEQMSBJG-UHFFFAOYSA-N 1 0 454.534 3.730 1 0 JHAFRO CC(C)(C)NC(=O)[C@@H](Cc1ccccc1)[NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026509256 563029569 /nfs/dbraw/zinc/02/95/69/563029569.db2.gz VKWFIQOEMOOVBX-RBZQAINGSA-N 1 0 483.653 3.599 1 0 JHAFRO COc1cc2c(cc1OC)C1=NO[C@H](CN3CC[NH+](Cc4cc5ccccc5s4)CC3)[C@H]1CO2 ZINC000026655856 563032421 /nfs/dbraw/zinc/03/24/21/563032421.db2.gz IHCKEJIXIYLTFT-HYBUGGRVSA-N 1 0 479.602 3.848 1 0 JHAFRO Cc1ccc([C@@H](Cc2ccccc2)[NH2+]C[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1C ZINC000026825862 563035993 /nfs/dbraw/zinc/03/59/93/563035993.db2.gz CGQZKFYVAINFRN-RDGATRHJSA-N 1 0 454.592 3.988 1 0 JHAFRO CCCCCCNC(=O)c1ccc(OC[C@H](O)C[NH2+]CCNC(=O)Nc2ccccc2)c(Cl)c1 ZINC000027180784 563040759 /nfs/dbraw/zinc/04/07/59/563040759.db2.gz NXBWXVYUKBKSCV-OAQYLSRUSA-N 1 0 491.032 3.801 1 0 JHAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCn2c(C)nc3ccccc3c2=O)CC1 ZINC000027896219 563053010 /nfs/dbraw/zinc/05/30/10/563053010.db2.gz MKMQLUBNMVXXHI-UHFFFAOYSA-N 1 0 462.594 3.629 1 0 JHAFRO COc1cc(C)c(CC[N@H+](C)CCOc2ccc(NS(C)(=O)=O)cc2-n2cccc2)cc1OC ZINC000028005993 563054463 /nfs/dbraw/zinc/05/44/63/563054463.db2.gz VQMCWXZNGKBQCI-UHFFFAOYSA-N 1 0 487.622 3.728 1 0 JHAFRO COCC(=O)Nc1ccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@H+](Cc5ccccc5)[C@@H]4C3)o2)cc1 ZINC000028022151 563055314 /nfs/dbraw/zinc/05/53/14/563055314.db2.gz QARNNIAFWNNLSR-IFMALSPDSA-N 1 0 484.560 3.580 1 0 JHAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cc5ccccc5cn4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950336 563086982 /nfs/dbraw/zinc/08/69/82/563086982.db2.gz BTROGWFQFNBJSW-DGWZTRNLSA-N 1 0 470.617 3.627 1 0 JHAFRO Cn1c2c(nc1C(F)(F)F)[C@H](C1CC1)N(C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F)CC2 ZINC000028956777 563088318 /nfs/dbraw/zinc/08/83/18/563088318.db2.gz PAHQIDQIWNHKDU-BLVKFPJESA-N 1 0 460.422 3.652 1 0 JHAFRO COc1cc2c(cc1N1C[C@@H](C)[NH2+][C@@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)s1)CC2 ZINC000028960737 563088916 /nfs/dbraw/zinc/08/89/16/563088916.db2.gz ULIYXIKMMCLXFK-CALCHBBNSA-N 1 0 484.647 3.757 1 0 JHAFRO Cc1cc2ncc(=O)n(CC(=O)N3CCC[C@H](c4ccccc4)[C@@H]3C[NH+]3CCCC3)c2cc1C ZINC000029044980 563092281 /nfs/dbraw/zinc/09/22/81/563092281.db2.gz HRYXMTQIDOBCMH-BVAGGSTKSA-N 1 0 458.606 3.884 1 0 JHAFRO C[C@@H]1CN(Cc2ccn(-c3cccnc3N3CCC(Nc4ccc(F)cc4)CC3)n2)C[C@H](C)[NH2+]1 ZINC000035308521 563119889 /nfs/dbraw/zinc/11/98/89/563119889.db2.gz ZXDWWMPOFRIRIO-BGYRXZFFSA-N 1 0 463.605 3.670 1 0 JHAFRO CCOC(=O)c1c(=O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1NCCC[NH+](C)C ZINC000040401420 563139512 /nfs/dbraw/zinc/13/95/12/563139512.db2.gz WXRLPVAHTJRNEI-UHFFFAOYSA-N 1 0 452.580 3.898 1 0 JHAFRO Cc1ccc(CN[C@@H]2C[C@H]([NH+](C)C)CC[C@@H]2NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)cc1 ZINC000040411298 563140788 /nfs/dbraw/zinc/14/07/88/563140788.db2.gz NLONFJGNHQMKBJ-XPWALMASSA-N 1 0 490.570 3.501 1 0 JHAFRO O=C(c1cc2cc(OC3CC[NH+](C4CC4)CC3)ccc2n1CC(F)(F)F)N1CCOCC1 ZINC000040411545 563140798 /nfs/dbraw/zinc/14/07/98/563140798.db2.gz JFVOIMDJWFZWKP-UHFFFAOYSA-N 1 0 451.489 3.682 1 0 JHAFRO COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)/C=C/c5ccc(C)cc5)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000040567315 563146013 /nfs/dbraw/zinc/14/60/13/563146013.db2.gz ZZLWHIRGSZPILD-WDGPPKDVSA-N 1 0 498.623 3.974 1 0 JHAFRO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCN(c6ccccn6)CC5)C[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000040972597 563161412 /nfs/dbraw/zinc/16/14/12/563161412.db2.gz MPOCSLPMEQYICD-ADWUDYDCSA-N 1 0 453.671 3.947 1 0 JHAFRO CCC[N@H+](CCN1CCN(C(=O)c2c[nH]c3ccccc23)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000043060008 563165660 /nfs/dbraw/zinc/16/56/60/563165660.db2.gz RMHOFEFHGRLHFR-JOCHJYFZSA-N 1 0 460.622 3.901 1 0 JHAFRO COc1ccc2nccc(NC(=O)N3CCC([NH2+]CCOc4cc(F)cc(F)c4)CC3)c2n1 ZINC000045192951 563176488 /nfs/dbraw/zinc/17/64/88/563176488.db2.gz QNHOQTCECXNXJN-UHFFFAOYSA-N 1 0 457.481 3.582 1 0 JHAFRO CCn1c(=O)/c(=C/C=C2\Sc3ccccc3N2C)s/c1=C\c1sc2ccc(F)cc2[n+]1C ZINC000045253207 563182056 /nfs/dbraw/zinc/18/20/56/563182056.db2.gz BJQDEBAHIPDIKW-ACXSEBCSSA-N 1 0 482.651 3.801 1 0 JHAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@@]1(c2cccc(C(C)(C)C)c2)CCCN(O)C1 ZINC000045287262 563184243 /nfs/dbraw/zinc/18/42/43/563184243.db2.gz XWEJEFXIDWSXKS-WEWMWRJBSA-N 1 0 489.607 3.641 1 0 JHAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc5c(c4)NC(=O)CS5)CC3)c2c1 ZINC000053064440 563205041 /nfs/dbraw/zinc/20/50/41/563205041.db2.gz JBXWVEMLTDXSCR-DEOSSOPVSA-N 1 0 478.618 3.575 1 0 JHAFRO O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3C[C@H]2CCCO2)[C@H]1O5 ZINC000058506564 563206751 /nfs/dbraw/zinc/20/67/51/563206751.db2.gz WYNXSVPUCGXOSY-OQGYOMPGSA-N 1 0 489.612 3.952 1 0 JHAFRO Cc1nc2nc(C(=O)NCCc3ccncc3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058582441 563207853 /nfs/dbraw/zinc/20/78/53/563207853.db2.gz APAWICYFJOXVSI-UHFFFAOYSA-N 1 0 455.349 3.838 1 0 JHAFRO C[NH+](C)CCNC(=O)c1c2c(sc1NC(=O)Cn1nc(C(F)(F)F)c3c1CCCC3)CCCC2 ZINC000058660788 563208625 /nfs/dbraw/zinc/20/86/25/563208625.db2.gz UXUSFGHVYPKOKQ-UHFFFAOYSA-N 1 0 497.587 3.651 1 0 in-vitro JHAFRO COC1=C(CO)C(=O)O/C1=C1/OC2=CCC[N@@H+]3[C@H]([C@@H](O)CC4CCCCC4)CCC[C@H]3[C@H]2[C@@H]1C ZINC000085532546 560072524 /nfs/dbraw/zinc/07/25/24/560072524.db2.gz GNJCGXSCPRGLRR-XSGHGMDYSA-N 1 0 473.610 3.772 1 0 biogenic,in-vitro JHAFRO Cc1ccc(C[NH3+])cc1NC(=O)CN1CCCC[C@H](NC(=O)c2ccc(-c3ccccc3)cc2)C1=O ZINC000001552007 562921255 /nfs/dbraw/zinc/92/12/55/562921255.db2.gz BVTOALZLIBJPNB-VWLOTQADSA-N 1 0 484.600 3.870 1 0 JHAFRO COc1cc(CNC(=O)c2cc3c(cccc3O)n2Cc2cccc(C(N)=[NH2+])c2)cc(OC)c1 ZINC000003831879 562929525 /nfs/dbraw/zinc/92/95/25/562929525.db2.gz IDZYCWBZDALJHR-UHFFFAOYSA-N 1 0 458.518 3.626 1 0 JHAFRO COc1ccc2c(c1)-c1nc(-n3ncc(C(=O)NC[C@@H]4CCC[N@@H+]5CCCC[C@H]45)c3C)ncc1CC2 ZINC000012078851 562959126 /nfs/dbraw/zinc/95/91/26/562959126.db2.gz GJRDFXFOPMBOCD-NBGIEHNGSA-N 1 0 486.620 3.739 1 0 JHAFRO C[NH+](C)CCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1 ZINC000012725700 562960736 /nfs/dbraw/zinc/96/07/36/562960736.db2.gz WSDQAGSMWOLKJE-UHFFFAOYSA-N 1 0 472.998 3.842 3 0 JHAFRO [NH3+]Cc1ccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1 ZINC000013588655 562977674 /nfs/dbraw/zinc/97/76/74/562977674.db2.gz WLVGXAIYJXCSLA-RUZDIDTESA-N 1 0 470.573 3.562 1 0 JHAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)c(Br)c1 ZINC000013686072 562984385 /nfs/dbraw/zinc/98/43/85/562984385.db2.gz MQXFABSPVUDYEU-UHFFFAOYSA-N 1 0 476.400 3.649 1 0 JHAFRO C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)C[C@@H](C)[NH2+]1 ZINC000013796048 562993165 /nfs/dbraw/zinc/99/31/65/562993165.db2.gz LVYZKBWVLHDYFV-ZIAGYGMSSA-N 1 0 479.503 3.969 1 0 JHAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](Cc1ccc(OC)c(OCCOC)c1)C(C)C ZINC000014967499 563009432 /nfs/dbraw/zinc/00/94/32/563009432.db2.gz QTGWOPLHUYATRN-SWUCNREESA-N 1 0 466.663 3.556 1 0 JHAFRO CCN(CC)C(=O)c1cccc(COc2ccc(N3C(=N)NC(=[NH2+])NC3(C)C)cc2Cl)c1 ZINC000016955317 563013214 /nfs/dbraw/zinc/01/32/14/563013214.db2.gz ZDGFTSZUXWRERT-UHFFFAOYSA-N 1 0 456.978 3.587 1 0 JHAFRO C[C@H](CN1CCN(C[C@H](c2ccc(F)cc2)N2CC[NH+](C)CC2)CC1)C(=O)c1ccc(Cl)cc1 ZINC000022928032 563018070 /nfs/dbraw/zinc/01/80/70/563018070.db2.gz ZRDZWAODNISQMA-QFQXNSOFSA-N 1 0 487.063 3.904 1 0 JHAFRO O=C(Cn1c2ccc(Br)cc2c2cc(Br)ccc21)CN1CC[NH2+]CC1 ZINC000022930328 563018169 /nfs/dbraw/zinc/01/81/69/563018169.db2.gz PNRFIADJLMAJLG-UHFFFAOYSA-N 1 0 465.189 3.794 1 0 JHAFRO COc1cc2c(cc1OC)C1=NO[C@H](CN3CC[NH+](Cc4ccc5ccccc5c4)CC3)[C@H]1CO2 ZINC000022930669 563018350 /nfs/dbraw/zinc/01/83/50/563018350.db2.gz XHLHZPFSBCZVEA-YIXXDRMTSA-N 1 0 473.573 3.786 1 0 JHAFRO COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cn2)cc1OC ZINC000026014442 563021770 /nfs/dbraw/zinc/02/17/70/563021770.db2.gz CHGOMLLLZPHCNH-IBGZPJMESA-N 1 0 480.590 3.789 1 0 JHAFRO NC(=[NH2+])c1ccc(CNC(=O)N2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000026388009 563027077 /nfs/dbraw/zinc/02/70/77/563027077.db2.gz HBEQJXJDACRCMM-UHFFFAOYSA-N 1 0 498.631 3.730 1 0 JHAFRO NC(=[NH2+])Nc1ccc(CC(=O)N2CCN(C(=O)NCCC(c3ccccc3)c3ccccc3)CC2)cc1 ZINC000026397308 563027389 /nfs/dbraw/zinc/02/73/89/563027389.db2.gz DWPQXGNSQVSWNH-UHFFFAOYSA-N 1 0 498.631 3.610 1 0 JHAFRO CCOC(=O)C1=C(COC[C@@](C)(O)C[NH3+])NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000026479056 563028232 /nfs/dbraw/zinc/02/82/32/563028232.db2.gz CPOJOHOXFOAJAM-WNIOTEMVSA-N 1 0 487.380 3.511 1 0 JHAFRO COC(=O)N(C)C1CC[NH+](CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000026503152 563029246 /nfs/dbraw/zinc/02/92/46/563029246.db2.gz HFXBKECSSBFYBD-JOCHJYFZSA-N 1 0 473.639 3.644 1 0 JHAFRO CC(C)([NH3+])CN[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O ZINC000026825473 563035921 /nfs/dbraw/zinc/03/59/21/563035921.db2.gz DPOBKTPNTADMMP-XMMPIXPASA-N 1 0 481.604 3.709 1 0 JHAFRO COc1cccc2occ(CC[N@H+](C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c21 ZINC000028086930 563055512 /nfs/dbraw/zinc/05/55/12/563055512.db2.gz QTWPJUNNPJCECW-UHFFFAOYSA-N 1 0 466.578 3.950 1 0 JHAFRO COCC(=O)Nc1cccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@H+](Cc5ccccc5)[C@@H]4C3)o2)c1 ZINC000028097124 563055986 /nfs/dbraw/zinc/05/59/86/563055986.db2.gz UUDXMIIAUDPHHM-IFMALSPDSA-N 1 0 484.560 3.580 1 0 JHAFRO CCOc1c(Br)cc(OC)cc1C[NH2+]CCCNc1nc2ccsc2c(=O)[nH]1 ZINC000028351206 563061093 /nfs/dbraw/zinc/06/10/93/563061093.db2.gz FAELXQBMCNBCBL-UHFFFAOYSA-N 1 0 467.389 3.746 1 0 JHAFRO CCOc1c(Br)cc(OC)cc1C[NH2+]CCCNc1nc2ccccc2c(=O)[nH]1 ZINC000028360936 563061696 /nfs/dbraw/zinc/06/16/96/563061696.db2.gz FUNQRVMYVMGRRD-UHFFFAOYSA-N 1 0 461.360 3.685 1 0 JHAFRO O=C(NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCc1nccs1 ZINC000028526742 563067979 /nfs/dbraw/zinc/06/79/79/563067979.db2.gz DRKRJLHXAWZXGK-UHFFFAOYSA-N 1 0 485.997 3.927 1 0 JHAFRO COc1ccc(NC(=O)N2CCN(c3ccc(SC)cc3)CC2)cc1N1CC[NH+](C)CC1 ZINC000028527042 563068086 /nfs/dbraw/zinc/06/80/86/563068086.db2.gz BNXUKTBRYQQOIZ-UHFFFAOYSA-N 1 0 455.628 3.523 1 0 JHAFRO CC(C)(C)c1nc(N2CC[NH+](CCCCn3ccc(C4CC4)nc3=O)CC2)cc(C(F)(F)F)n1 ZINC000028569055 563070201 /nfs/dbraw/zinc/07/02/01/563070201.db2.gz YAYWMEPAZGIOAH-UHFFFAOYSA-N 1 0 478.563 3.829 1 0 JHAFRO Cc1cc(C2=[NH+]CCCN2)cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000028703711 563075042 /nfs/dbraw/zinc/07/50/42/563075042.db2.gz OPICGPYWGONRDP-HXUWFJFHSA-N 1 0 476.968 3.765 1 0 JHAFRO O=C(NCc1ccccc1)C1(c2ccccc2)CC[NH+](CCN2C(=O)COc3ccccc32)CC1 ZINC000028826472 563082537 /nfs/dbraw/zinc/08/25/37/563082537.db2.gz HIJDWSULTFPAHX-UHFFFAOYSA-N 1 0 469.585 3.762 1 0 JHAFRO C[C@@H]1CCC[N@@H+]1CCCOc1ccc(N2CCN(C(=O)c3cc(F)cc(F)c3)CC2=O)cc1 ZINC000028870297 563084139 /nfs/dbraw/zinc/08/41/39/563084139.db2.gz AGSWPZXGFSITHZ-GOSISDBHSA-N 1 0 457.521 3.707 1 0 JHAFRO COc1ccc([C@H](CCc2ccccc2)[NH2+]C[C@H](O)Cc2ccc(O)c(NS(C)(=O)=O)c2)cc1 ZINC000028958129 563088627 /nfs/dbraw/zinc/08/86/27/563088627.db2.gz YIIOYETUELEIHW-VWNXMTODSA-N 1 0 484.618 3.639 1 0 JHAFRO Cc1ccc(Oc2ccc(Nc3ncnc4[nH]nc(OCC[NH+]5CCC(O)CC5)c43)cc2F)cn1 ZINC000029128916 563096547 /nfs/dbraw/zinc/09/65/47/563096547.db2.gz KOBKLBFNTIJTTR-UHFFFAOYSA-N 1 0 479.516 3.567 1 0 JHAFRO Cc1cc(Nc2ncnc3[nH]nc(OCC[NH+]4CCC(O)CC4)c32)ccc1OCc1cccc(F)c1 ZINC000029128958 563096581 /nfs/dbraw/zinc/09/65/81/563096581.db2.gz RVSMZHTVMMGSFY-UHFFFAOYSA-N 1 0 492.555 3.959 1 0 JHAFRO CC(=O)c1c(=O)n(CCOC(=O)CC[NH3+])nc(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1 ZINC000029226204 563098958 /nfs/dbraw/zinc/09/89/58/563098958.db2.gz JSRQVILMJVNRBI-UHFFFAOYSA-N 1 0 474.344 3.979 1 0 JHAFRO COc1ccc(CCCC[N@H+](C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029319341 563100155 /nfs/dbraw/zinc/10/01/55/563100155.db2.gz IKGOCXKQZVVVOS-UHFFFAOYSA-N 1 0 484.637 3.993 1 0 JHAFRO C[NH+](C)[C@@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)/C=C/c4ccc(Cl)s4)C3=O)ccc21 ZINC000034643281 563114433 /nfs/dbraw/zinc/11/44/33/563114433.db2.gz DVYGPZVASBLCGL-GMIBQGTOSA-N 1 0 466.028 3.646 1 0 JHAFRO C[NH2+][C@@H]1CCc2cc(N3CC[C@H](NS(=O)(=O)c4ccc5cc(Cl)ccc5c4)C3=O)ccc21 ZINC000035821246 563120474 /nfs/dbraw/zinc/12/04/74/563120474.db2.gz KYECAPPDCLIEEJ-PKTZIBPZSA-N 1 0 469.994 3.784 1 0 JHAFRO CC(=O)OC[C@H](CCn1ccc(=O)[nH]c1=O)C[NH2+]C(c1ccccc1)(c1ccccc1)c1ccccc1 ZINC000035953217 563121567 /nfs/dbraw/zinc/12/15/67/563121567.db2.gz HOBHLVNTLDSDAT-XMMPIXPASA-N 1 0 497.595 3.688 1 0 JHAFRO CO[C@@H]1C[C@H](C(=O)Nc2cccc3ccc(C)nc32)CC[C@H]1[NH2+]Cc1cc2c(cn1)OCCO2 ZINC000038734583 563135319 /nfs/dbraw/zinc/13/53/19/563135319.db2.gz SODCMJHMATZOMX-SYYKKAFVSA-N 1 0 462.550 3.621 1 0 JHAFRO OC[C@@]1(CCc2ccccc2)C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CCC2)[C@H](O5)[C@@H]1O ZINC000040368892 563137122 /nfs/dbraw/zinc/13/71/22/563137122.db2.gz HPOFBTJVKIPQOL-OZEBCHMDSA-N 1 0 475.629 3.814 1 0 JHAFRO Nc1cccc([C@@]2(C3CC[NH+](Cc4ccc(Br)cc4)CC3)CCC(=O)NC2=O)c1 ZINC000040430228 563143550 /nfs/dbraw/zinc/14/35/50/563143550.db2.gz TWEFZNCEITTXAD-QHCPKHFHSA-N 1 0 456.384 3.618 1 0 JHAFRO CC(C)N(CC(=O)N1CCN(c2cc[nH+]cc2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1 ZINC000040949505 563159217 /nfs/dbraw/zinc/15/92/17/563159217.db2.gz IUXMWEONGIFJKY-UHFFFAOYSA-N 1 0 496.615 3.679 1 0 JHAFRO COc1cc(NC(=O)/C=C/c2cc(F)cc(F)c2F)cc(OCC[NH+]2CCC3(CC2)OCCO3)c1 ZINC000045188313 563174838 /nfs/dbraw/zinc/17/48/38/563174838.db2.gz MSWXWGMMTRZXSX-NSCUHMNNSA-N 1 0 492.494 3.982 1 0 JHAFRO CCCc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C(C)C)c(F)c(N2CCCC2=O)c1 ZINC000045190536 563175604 /nfs/dbraw/zinc/17/56/04/563175604.db2.gz ADDFLVAAVKFAIW-LADGPHEKSA-N 1 0 469.601 3.605 1 0 JHAFRO COc1ccc(-n2ccnc2)cc1C[NH2+]C1CCN(C[C@H]2Cn3c4c2c(F)ccc4ccc3=O)CC1 ZINC000045196158 563177861 /nfs/dbraw/zinc/17/78/61/563177861.db2.gz HXVIQJZEOORGRD-NRFANRHFSA-N 1 0 487.579 3.686 1 0 JHAFRO COc1ccc2ncc(F)c([C@@H](O)CN3CCC([NH2+]Cc4ccc5c(c4)NCCS5)CC3)c2n1 ZINC000045202428 563178720 /nfs/dbraw/zinc/17/87/20/563178720.db2.gz FYQPOCUJPDCEOO-NRFANRHFSA-N 1 0 483.613 3.583 1 0 JHAFRO CCOC(=O)c1cc2cc(OCCC[NH+]3CCN(Cc4ccc5c(c4)OCO5)CC3)ccc2[nH]1 ZINC000045318422 563187740 /nfs/dbraw/zinc/18/77/40/563187740.db2.gz MHVYZKYAQKAVQU-UHFFFAOYSA-N 1 0 465.550 3.660 1 0 JHAFRO C[C@@H](c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1)[NH+](C)C ZINC000045349111 563191550 /nfs/dbraw/zinc/19/15/50/563191550.db2.gz AFDHTIFDRFSZDA-WZMLOTFKSA-N 1 0 472.007 3.859 1 0 in-vitro JHAFRO C[N@H+](CCO)[C@H]1CCN(C(=O)c2ccc(Cn3c4ccccc4nc3-c3ccccc3)cc2)C1 ZINC000045367272 563193190 /nfs/dbraw/zinc/19/31/90/563193190.db2.gz QRJAKWCREBZWIN-DEOSSOPVSA-N 1 0 454.574 3.890 1 0 JHAFRO CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)CN1CCN(c2cc[nH+]cc2)CC1 ZINC000045371646 563193745 /nfs/dbraw/zinc/19/37/45/563193745.db2.gz QEYNQFZZJKWTMZ-GOSISDBHSA-N 1 0 451.546 3.769 1 0 JHAFRO C[NH2+][C@@H](C)c1ccc(N2CC[C@H](NS(=O)(=O)c3ccc4cc(Cl)ccc4c3)C2=O)c(F)c1 ZINC000045385989 563194453 /nfs/dbraw/zinc/19/44/53/563194453.db2.gz VKEZOKHYPKKLIV-QKKBWIMNSA-N 1 0 475.973 3.997 1 0 JHAFRO Cc1cc(N2CC[C@H]([NH3+])C2)cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000049020143 563197582 /nfs/dbraw/zinc/19/75/82/563197582.db2.gz NPKNHWRWDNDLPC-LAUBAEHRSA-N 1 0 478.984 3.563 1 0 JHAFRO C[NH2+]CCN[C@@H](C)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1 ZINC000049053422 563200266 /nfs/dbraw/zinc/20/02/66/563200266.db2.gz XEIFZBWMFYSKNU-INIZCTEOSA-N 1 0 475.515 3.700 1 0 JHAFRO Clc1cnc2ccc3c(c2c1CCN1CCC([NH2+]Cc2cc4c(cn2)OCCO4)CC1)OCCO3 ZINC000052565634 563204787 /nfs/dbraw/zinc/20/47/87/563204787.db2.gz VUKUJMNZZWMYJN-UHFFFAOYSA-N 1 0 496.995 3.622 1 0 JHAFRO COC(=O)[C@@H]1C[C@@H](NC(=O)c2ccc(OC)cc2)CN1CC(c1ccccc1)c1ccccc1 ZINC000053199676 563205196 /nfs/dbraw/zinc/20/51/96/563205196.db2.gz DDAMLQIFPKYMIS-BVAGGSTKSA-N 1 0 458.558 3.873 1 0 JHAFRO O=C(N[C@@H](CC[N@H+]1C[C@H]2CN(C(=O)c3cccnc3)C[C@H]2C1)c1cccc(F)c1)C1CCCC1 ZINC000058494125 563206646 /nfs/dbraw/zinc/20/66/46/563206646.db2.gz KDOSOQWOVBRGNK-ARNLJNQMSA-N 1 0 464.585 3.662 1 0 JHAFRO Cc1sc2nc(SCCC[NH+]3CCN(c4cc(C)c5ccccc5n4)CC3)n(N)c(=O)c2c1C ZINC000059854630 563209299 /nfs/dbraw/zinc/20/92/99/563209299.db2.gz MYBMSIDXODXJBU-UHFFFAOYSA-N 1 0 494.690 3.950 1 0 JHAFRO O=C(CSc1nc2ccccc2c(=O)n1CCC[NH+]1CCCCC1)NCc1ccccc1 ZINC000002973559 562926401 /nfs/dbraw/zinc/92/64/01/562926401.db2.gz XEELDMMGIZPHEK-UHFFFAOYSA-N 1 0 450.608 3.681 3 0 JHAFRO CCc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCN(C(=O)[C@@H]([NH3+])CC(C)C)CC2)cc1 ZINC000008918514 562955302 /nfs/dbraw/zinc/95/53/02/562955302.db2.gz QHBOBFSAKTUMRH-UIOOFZCWSA-N 1 0 492.664 3.527 3 0 JHAFRO COc1ccc(C[N@H+]2CCc3nnc(CNC(=O)c4cc(C)oc4C)n3CC2)c2ccccc12 ZINC000011996016 562958356 /nfs/dbraw/zinc/95/83/56/562958356.db2.gz KGCFXIJKZARNJK-UHFFFAOYSA-N 1 0 459.550 3.638 1 0 JHAFRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc(-c2ccc(F)cc2)cc(-n2cnnn2)c1 ZINC000012037572 562958870 /nfs/dbraw/zinc/95/88/70/562958870.db2.gz PVWWUFXXUGQUSC-UHFFFAOYSA-N 1 0 456.525 3.863 1 0 JHAFRO C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=[NH2+])c1 ZINC000013442378 562963597 /nfs/dbraw/zinc/96/35/97/562963597.db2.gz YSVRMVCVENRWPF-KGENOOAVSA-N 1 0 452.511 3.624 1 0 JHAFRO C[NH2+]CCN1c2cccc(C(F)(F)F)c2C[C@@H](c2ccc(OCOC)cc2)[C@@H](OC(C)=O)C1=O ZINC000013450748 562964634 /nfs/dbraw/zinc/96/46/34/562964634.db2.gz IQBXJACWRXMBFK-PGRDOPGGSA-N 1 0 480.483 3.512 1 0 JHAFRO Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2cccc(C[NH3+])c2)n1 ZINC000013529532 562972038 /nfs/dbraw/zinc/97/20/38/562972038.db2.gz WJIPVTTXLNWLTQ-UHFFFAOYSA-N 1 0 460.559 3.962 1 0 JHAFRO O=C(N[C@@H]1C[NH+]2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc5ccccc54)CC3)nc21 ZINC000013539244 562973028 /nfs/dbraw/zinc/97/30/28/562973028.db2.gz JWBXTIIPMUTQEG-AREMUKBSSA-N 1 0 494.643 3.862 1 0 JHAFRO COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H]([NH3+])C3CCCC3)c2=O)c1F ZINC000013580579 562975663 /nfs/dbraw/zinc/97/56/63/562975663.db2.gz VDAURUXLOJUIQU-NRFANRHFSA-N 1 0 487.522 3.977 1 0 JHAFRO [NH3+]Cc1cccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(C4CCCCC4)cc3)C2=O)c1 ZINC000013588679 562977786 /nfs/dbraw/zinc/97/77/86/562977786.db2.gz SNMYABPHLKGWFL-RUZDIDTESA-N 1 0 476.621 3.943 1 0 JHAFRO Cc1cccc(NC(=O)N[C@@H]2N=C(c3ccccc3)c3ccccc3N(CC[NH+](C)C)C2=O)c1 ZINC000013732705 562985466 /nfs/dbraw/zinc/98/54/66/562985466.db2.gz WHGIYSAHSDUFNI-VWLOTQADSA-N 1 0 455.562 3.888 1 0 JHAFRO Cc1ccc(S(=O)(=O)N2CC3(CC[NH+](CCc4c[nH]c5ccc(F)cc45)CC3)OC2=O)cc1 ZINC000013743440 562987726 /nfs/dbraw/zinc/98/77/26/562987726.db2.gz XAVRPPMMRWERII-UHFFFAOYSA-N 1 0 471.554 3.834 1 0 JHAFRO O=C(c1ccc(I)cc1)N1CC[C@@H](O)[C@H]([NH+]2CCC(c3ccccc3)CC2)C1 ZINC000013826427 562998513 /nfs/dbraw/zinc/99/85/13/562998513.db2.gz KJJJAGHYHMCMBA-FGZHOGPDSA-N 1 0 490.385 3.746 1 0 JHAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@](C)(c1ccc(F)c(F)c1)O2 ZINC000014966377 563009281 /nfs/dbraw/zinc/00/92/81/563009281.db2.gz UGOGQLRJKMMHMF-RUZDIDTESA-N 1 0 483.519 3.826 1 0 JHAFRO CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(C[N@@H+]2CCC[C@H]2CO)c1 ZINC000014974849 563010181 /nfs/dbraw/zinc/01/01/81/563010181.db2.gz HZGGTFQBXRBOMA-INIZCTEOSA-N 1 0 470.957 3.515 1 0 JHAFRO CC[NH+]1CCN([C@H](CN2CCN(C[C@@H](C)C(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1 ZINC000022927966 563018046 /nfs/dbraw/zinc/01/80/46/563018046.db2.gz RYDUDODXFYAIDL-YIXXDRMTSA-N 1 0 466.645 3.641 1 0 JHAFRO CCOC(=O)C1=C(COC[C@@](C)(O)C[NH3+])NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000026479049 563028234 /nfs/dbraw/zinc/02/82/34/563028234.db2.gz CPOJOHOXFOAJAM-YZUSEHQASA-N 1 0 487.380 3.511 1 0 JHAFRO CN(C(=O)[C@H](Cc1ccc(C[NH3+])cc1)NS(=O)(=O)c1ccc2c(c1)CCCCC2)C1CCCC1 ZINC000026568844 563029819 /nfs/dbraw/zinc/02/98/19/563029819.db2.gz FRWGOOHSKJKRKQ-SANMLTNESA-N 1 0 483.678 3.705 1 0 JHAFRO Cc1ccc([C@H](Cc2ccccc2)[NH2+]C[C@@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1C ZINC000026825858 563035956 /nfs/dbraw/zinc/03/59/56/563035956.db2.gz CGQZKFYVAINFRN-WIOPSUGQSA-N 1 0 454.592 3.988 1 0 JHAFRO O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(Br)cc1 ZINC000026849035 563037232 /nfs/dbraw/zinc/03/72/32/563037232.db2.gz KLVMEQFTRMUXID-NRFANRHFSA-N 1 0 476.396 3.511 1 0 JHAFRO O=C1C=C(c2c3ccccc3n(CCCNC3=[NH+]CCN3)c2-c2cc3ccccc3s2)C(=O)N1 ZINC000027845179 563051721 /nfs/dbraw/zinc/05/17/21/563051721.db2.gz XXDWSQPJTJZKSJ-UHFFFAOYSA-N 1 0 469.570 3.502 1 0 JHAFRO NC(=[NH2+])c1cccc(C(=O)N[C@@H](C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc2)c1 ZINC000027851296 563051871 /nfs/dbraw/zinc/05/18/71/563051871.db2.gz UGCXSGLQUWHIBS-XMMPIXPASA-N 1 0 486.547 3.702 1 0 JHAFRO CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)[NH+](C)C ZINC000028007036 563054537 /nfs/dbraw/zinc/05/45/37/563054537.db2.gz ZLIKSOPWGHWESY-ZEQRLZLVSA-N 1 0 481.637 3.824 1 0 JHAFRO CO[C@H](C)C(=O)N(c1ccccc1)C1(COC(=O)[C@H](C)OC)CC[NH+](CCc2ccccc2)CC1 ZINC000028103138 563056160 /nfs/dbraw/zinc/05/61/60/563056160.db2.gz KOOSDBJQDYAFAS-PKTZIBPZSA-N 1 0 482.621 3.710 1 0 JHAFRO CC(=O)N1CCc2cc(OCc3ccccc3)ccc2[C@H]1C(=O)NCC[NH+](C(C)C)C(C)C ZINC000028341811 563060453 /nfs/dbraw/zinc/06/04/53/563060453.db2.gz PQLFOYJTEWVCHN-SANMLTNESA-N 1 0 451.611 3.946 1 0 JHAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc(I)s2)CC1 ZINC000028361497 563061789 /nfs/dbraw/zinc/06/17/89/563061789.db2.gz HBYKTDPONPUZPO-UHFFFAOYSA-N 1 0 499.418 3.694 1 0 JHAFRO COc1ccc(Cl)c(Nc2ncnc3cc(OCCN4CC[NH+](C)CC4)cc(OC(C)C)c32)n1 ZINC000028529903 563068515 /nfs/dbraw/zinc/06/85/15/563068515.db2.gz PKVYBWGFOWKFHZ-UHFFFAOYSA-N 1 0 487.004 3.844 1 0 JHAFRO Cc1ccc(C(=O)NC2CCCC2)cc1Nc1nc(N[C@H]2CC[NH2+]C2)nc(N(C)CC(C)(C)C)n1 ZINC000028636017 563071796 /nfs/dbraw/zinc/07/17/96/563071796.db2.gz VCPPHNZUQNGKME-FQEVSTJZSA-N 1 0 480.661 3.852 1 0 JHAFRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1 ZINC000028895199 563085590 /nfs/dbraw/zinc/08/55/90/563085590.db2.gz QJOHVBLHDNNUNC-SANMLTNESA-N 1 0 477.630 3.774 1 0 JHAFRO CC(C)CCn1c(Cn2c3ccccc3n(CC(=O)OC(C)(C)C)c2=O)nc2cc(C(N)=[NH2+])ccc21 ZINC000028952223 563087400 /nfs/dbraw/zinc/08/74/00/563087400.db2.gz URLSGPQQDXQCIZ-UHFFFAOYSA-N 1 0 490.608 3.873 1 0 JHAFRO CC(C)[N@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3Cn3cncn3)CC2)C1 ZINC000028959662 563088795 /nfs/dbraw/zinc/08/87/95/563088795.db2.gz ZYQPHOHSRNFELI-LOSJGSFVSA-N 1 0 493.055 3.752 1 0 JHAFRO COc1cc2c(cc1N1C[C@@H](C)[NH2+][C@@H](C)C1)N(S(=O)(=O)c1ccc(-c3ccccn3)cc1)CC2 ZINC000028960727 563088947 /nfs/dbraw/zinc/08/89/47/563088947.db2.gz PNDBFVVDFAJBCK-KDURUIRLSA-N 1 0 478.618 3.695 1 0 JHAFRO Nc1ccccc1NC(=O)c1cc2ccc([C@@H]([NH2+]CCO)C(=O)NCc3ccccc3)cc2s1 ZINC000028976311 563090215 /nfs/dbraw/zinc/09/02/15/563090215.db2.gz DMXRAAPBIZGHSD-XMMPIXPASA-N 1 0 474.586 3.675 1 0 JHAFRO CNC(=O)c1ccc(C)c(Nc2nc(OCC[NH+]3CCCC3)nc3c2cnn3-c2ccccc2)c1 ZINC000029048479 563092682 /nfs/dbraw/zinc/09/26/82/563092682.db2.gz HFOOHLGXWPGQDG-UHFFFAOYSA-N 1 0 471.565 3.702 1 0 JHAFRO COc1ccc(N2C[C@H](C[NH+]3CCC(O)(c4ccc5c(c4)OC(C)(C)O5)CC3)OC2=O)cc1 ZINC000029414742 563103619 /nfs/dbraw/zinc/10/36/19/563103619.db2.gz WPQAJPSEELZYJU-FQEVSTJZSA-N 1 0 454.523 3.511 1 0 JHAFRO CC(C)([NH3+])C(=O)N[C@H](CSCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000029467025 563104205 /nfs/dbraw/zinc/10/42/05/563104205.db2.gz DWWXIVPOFAYHHV-HSZRJFAPSA-N 1 0 465.663 3.649 1 0 JHAFRO Cc1cccc(C)c1NC(=O)COc1ccc(OCC[NH2+]C[C@H](O)COc2ccccc2)cc1 ZINC000029471036 563104644 /nfs/dbraw/zinc/10/46/44/563104644.db2.gz RIWWWEKPGGYYMD-QFIPXVFZSA-N 1 0 464.562 3.729 1 0 JHAFRO CO[C@]12C=C[C@@]3(C[C@@]14CCC(C)(C)[C@H]4O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1CC1CC1)[C@@H]2O5 ZINC000036190595 563124198 /nfs/dbraw/zinc/12/41/98/563124198.db2.gz ZKAKTJKHXAIHBA-QNFSXOPKSA-N 1 0 463.618 3.944 1 0 JHAFRO COc1cc2c(cc1OC)C[N@H+](CCc1ccc(NC(=O)COc3ccccc3N)cc1)CC2 ZINC000040409130 563140463 /nfs/dbraw/zinc/14/04/63/563140463.db2.gz KNULEDDEHVTHRS-UHFFFAOYSA-N 1 0 461.562 3.904 1 0 JHAFRO CCNC(=[NH2+])SCCCN1C(=O)C2=C(C1=O)N1c3ccccc3C[C@@H]1c1cccc3ccn2c31 ZINC000040409273 563140529 /nfs/dbraw/zinc/14/05/29/563140529.db2.gz WTNLCQZGISMWKP-HXUWFJFHSA-N 1 0 471.586 3.964 1 0 JHAFRO C[NH+](C)C[C@H](O)Cn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)NC1=O ZINC000040866307 563151117 /nfs/dbraw/zinc/15/11/17/563151117.db2.gz RRJZVKWSZFBVPH-AWEZNQCLSA-N 1 0 463.921 3.627 1 0 JHAFRO CCCS(=O)(=O)N1CCC(CNC(=O)c2cc(F)cc(F)c2Cl)([C@H]2CCCC[N@@H+]2C)CC1 ZINC000040866654 563151229 /nfs/dbraw/zinc/15/12/29/563151229.db2.gz GAUTYHKZTBWXHG-LJQANCHMSA-N 1 0 492.032 3.654 1 0 JHAFRO CN1CCN(CC(=O)N[C@@H]2CC3([NH+]4CCCC4)C[C@@H](c4ccccc4)C2[C@H](c2ccccc2)C3)CC1 ZINC000040876958 563152498 /nfs/dbraw/zinc/15/24/98/563152498.db2.gz SXHNMZJTEGNNGW-ABQAWVCCSA-N 1 0 486.704 3.935 1 0 JHAFRO CCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)O[C@H](C[NH+](C)C)c2ccccc2)C3(C)C)n1 ZINC000043134437 563167842 /nfs/dbraw/zinc/16/78/42/563167842.db2.gz JUDTUVITIPZDFH-GOSISDBHSA-N 1 0 483.548 3.971 1 0 JHAFRO C[N@H+](CCCCOc1ccc(Cl)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000048998897 563196766 /nfs/dbraw/zinc/19/67/66/563196766.db2.gz FVAQEQAOWYTQQW-JOCHJYFZSA-N 1 0 450.917 3.889 1 0 JHAFRO CCOc1cc(C[NH+]2CCC(Nc3nc4cc(S(=O)(=O)N(C)C)ccc4o3)CC2)ccc1OC ZINC000049014152 563197036 /nfs/dbraw/zinc/19/70/36/563197036.db2.gz RMRBRTBXJMVAPE-UHFFFAOYSA-N 1 0 488.610 3.562 1 0 JHAFRO C[NH+](C)CCn1ccc2c1nc(-c1ccc(NC(=O)Nc3ccncc3)cc1)nc2N1CCOCC1 ZINC000049112433 563202419 /nfs/dbraw/zinc/20/24/19/563202419.db2.gz NFGMKGKKDCYXPD-UHFFFAOYSA-N 1 0 486.580 3.536 1 0 JHAFRO c1cnn(-c2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)cc2)c1 ZINC000058590689 563208068 /nfs/dbraw/zinc/20/80/68/563208068.db2.gz PNRDAVMZHHAPMX-AREMUKBSSA-N 1 0 468.609 3.557 1 0 JHAFRO C[NH+]1CCN(c2ccc(NC(=O)c3c(NCCc4cccc(Cl)c4)cc[nH]c3=O)cc2)CC1 ZINC000059031743 563208724 /nfs/dbraw/zinc/20/87/24/563208724.db2.gz SXHAJJSUWPCOGJ-UHFFFAOYSA-N 1 0 465.985 3.687 1 0 JHAFRO COc1cc2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)cn(CC(C)C)c(=O)c2cc1OC ZINC000058011405 195362096 /nfs/dbraw/zinc/36/20/96/195362096.db2.gz WZHWARRFZKMLCQ-UHFFFAOYSA-N 1 0 455.599 3.765 3 0 JHAFRO COC1=C(CO)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]([C@@H](O)[C@@H]5C=CC[C@@H](C)C5)[N@H+]4C3)[C@H]2[C@@H]1C ZINC000085532353 560072993 /nfs/dbraw/zinc/07/29/93/560072993.db2.gz JLXHPMVFYWUGGO-AEFWWCKLSA-N 1 0 495.616 3.570 1 0 biogenic,in-vitro JHAFRO Cc1[nH]c2ccccc2c1CC[NH+]1CCC2(CC1)CC(=O)c1ccc(NS(C)(=O)=O)cc1O2 ZINC000000602037 562918547 /nfs/dbraw/zinc/91/85/47/562918547.db2.gz MRBDOYSYHLKZAG-UHFFFAOYSA-N 1 0 467.591 3.890 1 0 JHAFRO Cn1cc(-c2ccc3c(c2)c(C2CC[NH+](CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)nn1 ZINC000001485923 562920157 /nfs/dbraw/zinc/92/01/57/562920157.db2.gz DUTDDZFCPPOWFH-UHFFFAOYSA-N 1 0 487.583 3.770 1 0 JHAFRO [NH3+]Cc1cccc(NC(=O)CN2CCCC[C@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)c1 ZINC000001552006 562921285 /nfs/dbraw/zinc/92/12/85/562921285.db2.gz SQJJYHFSTOCHPK-VWLOTQADSA-N 1 0 470.573 3.562 1 0 JHAFRO COc1ccc(C)cc1NC(=O)CCC(=O)Nc1ccc2nc(N3CC[NH+](C)CC3)cc(C)c2c1 ZINC000004101277 562932454 /nfs/dbraw/zinc/93/24/54/562932454.db2.gz PTRLANIIQYVQQC-UHFFFAOYSA-N 1 0 475.593 3.969 3 0 JHAFRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1cc2c(n1)-c1c(C)c(C(=O)N3CCCC3)oc1CC2 ZINC000009441725 562956230 /nfs/dbraw/zinc/95/62/30/562956230.db2.gz GEVXYWRDDOGZJE-OAQYLSRUSA-N 1 0 481.641 3.557 3 0 JHAFRO COc1ccc([C@H](CNC(=O)c2ccc(S(=O)(=O)Nc3ccccc3F)cc2)[NH+](C)C)cc1 ZINC000013009017 562961171 /nfs/dbraw/zinc/96/11/71/562961171.db2.gz HIMPFNJJIHUKMF-QHCPKHFHSA-N 1 0 471.554 3.668 3 0 JHAFRO COc1ccccc1N1CC[NH+](CCCCCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1 ZINC000013475432 562966979 /nfs/dbraw/zinc/96/69/79/562966979.db2.gz NGAJEFYPJKOEID-UHFFFAOYSA-N 1 0 486.620 3.973 1 0 JHAFRO COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n([C@H](C)C[NH2+]CC3CC3)c2=O)c1 ZINC000013553293 562973291 /nfs/dbraw/zinc/97/32/91/562973291.db2.gz UUOQULXFEYRBEL-MRXNPFEDSA-N 1 0 469.532 3.881 1 0 JHAFRO COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H]([NH3+])C3CCCC3)c2=O)c1F ZINC000013580581 562975726 /nfs/dbraw/zinc/97/57/26/562975726.db2.gz VDAURUXLOJUIQU-OAQYLSRUSA-N 1 0 487.522 3.977 1 0 JHAFRO Cc1c(Br)c(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC[NH+](C)CC4)cn3)ncc12 ZINC000013641658 562980324 /nfs/dbraw/zinc/98/03/24/562980324.db2.gz SAFPZVKGPSYIMD-UHFFFAOYSA-N 1 0 498.429 3.868 1 0 JHAFRO COc1ccc(I)c(Sc2nc3c(ncnc3N)n2CCC[NH2+]C(C)C)c1 ZINC000013679914 562984016 /nfs/dbraw/zinc/98/40/16/562984016.db2.gz XOGIZRHMTHEIRK-UHFFFAOYSA-N 1 0 498.394 3.561 1 0 JHAFRO OC[C@H]([NH2+]C1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccc(F)cc1 ZINC000013780273 562991831 /nfs/dbraw/zinc/99/18/31/562991831.db2.gz VPZGVIBJHBLZSH-RLWLMLJZSA-N 1 0 480.563 3.556 1 0 JHAFRO COC(=O)C[C@]1(C(=O)Nc2ccc(-c3cccc(OC)c3)cc2)CC(c2cccc(C(N)=[NH2+])c2)=NO1 ZINC000013799274 562993675 /nfs/dbraw/zinc/99/36/75/562993675.db2.gz HRMHANGEGOZDTQ-MHZLTWQESA-N 1 0 486.528 3.711 1 0 JHAFRO COc1cc(Br)c(OC)c(C(=O)NC[C@H]2CCC[N@@H+]2Cc2ccccc2)c1OC ZINC000013820611 562997533 /nfs/dbraw/zinc/99/75/33/562997533.db2.gz CMKFMAOMSNBJHX-MRXNPFEDSA-N 1 0 463.372 3.869 1 0 JHAFRO CC[C@H](c1nn2cccc2c(=O)n1Cc1ccccc1)N(CCC[NH3+])C(=O)c1ccc(C)cc1 ZINC000013975188 563004795 /nfs/dbraw/zinc/00/47/95/563004795.db2.gz AFSARIVLTMVYKF-HSZRJFAPSA-N 1 0 457.578 3.795 1 0 JHAFRO CC(C)c1cnn2c1nc(N[C@H]1CCC[C@H]([NH3+])C1)cc2Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000014948070 563006874 /nfs/dbraw/zinc/00/68/74/563006874.db2.gz GOXWKSGPJSRKKD-WMZOPIPTSA-N 1 0 471.631 3.528 1 0 JHAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@H](c1ccc(F)cc1)O2 ZINC000014966303 563009160 /nfs/dbraw/zinc/00/91/60/563009160.db2.gz ZUQMZSORYMKWIZ-NRFANRHFSA-N 1 0 451.502 3.513 1 0 JHAFRO CCCCNC(=O)[C@@H](C)C[C@H](O)[C@@H]([NH3+])C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C ZINC000014967507 563009439 /nfs/dbraw/zinc/00/94/39/563009439.db2.gz HMXUWQWZWZLSAO-BIHRQFPBSA-N 1 0 480.690 3.946 1 0 JHAFRO COc1cc2c(cc1OC)CN([C@@H]1CCC[N@H+](CCCOc3ccc4c(c3)OCO4)C1)CC2 ZINC000022445200 563016877 /nfs/dbraw/zinc/01/68/77/563016877.db2.gz NVIVNAFZSPJJAX-OAQYLSRUSA-N 1 0 454.567 3.724 1 0 JHAFRO [NH3+][C@H](Cc1cc2ccccc2s1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000026172611 563023441 /nfs/dbraw/zinc/02/34/41/563023441.db2.gz DRCFWAFIBAFOCV-RUZDIDTESA-N 1 0 491.657 3.977 1 0 JHAFRO CC(C)c1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)COc3cccnc3)cc2)cc1 ZINC000026186609 563024048 /nfs/dbraw/zinc/02/40/48/563024048.db2.gz BVMFDIYNCISFGG-QHCPKHFHSA-N 1 0 469.607 3.578 1 0 JHAFRO COc1ccc(C(=O)N[C@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2cnc3ccccc3c2)cc1 ZINC000026383327 563026913 /nfs/dbraw/zinc/02/69/13/563026913.db2.gz VPYKZGSPSAJTKG-SANMLTNESA-N 1 0 474.605 3.951 1 0 JHAFRO COc1cccc(OC)c1OCC[NH2+]C[C@@H]1CCc2c(N)c3cc(OC)c(OC)cc3nc2C1 ZINC000027551075 563046043 /nfs/dbraw/zinc/04/60/43/563046043.db2.gz VVVAWPJJUKGKGT-MRXNPFEDSA-N 1 0 467.566 3.625 1 0 JHAFRO NC(=[NH2+])c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3c(F)ccc(F)c3F)cc2)c1 ZINC000028095856 563055887 /nfs/dbraw/zinc/05/58/87/563055887.db2.gz AZJCDJCDYCDJPQ-UHFFFAOYSA-N 1 0 477.468 3.510 1 0 JHAFRO CCc1cc(NC(=O)NC[C@@H]2CCC[N@H+](CCc3ccc(C)cc3)C2)cc(-c2nnnn2C)c1 ZINC000028341491 563060431 /nfs/dbraw/zinc/06/04/31/563060431.db2.gz MZMHIRSLXFMRFA-QFIPXVFZSA-N 1 0 461.614 3.824 1 0 JHAFRO Cc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CC[N@H+](C)C4)C3)s2)c(C)c1 ZINC000028463215 563064707 /nfs/dbraw/zinc/06/47/07/563064707.db2.gz IKSNNLKJMWGKQX-UXHICEINSA-N 1 0 454.640 3.934 1 0 JHAFRO COc1cccc(-c2cn(Cc3c(F)cccc3F)c(=O)n(C[C@H]([NH3+])c3ccccc3)c2=O)c1F ZINC000028476410 563066013 /nfs/dbraw/zinc/06/60/13/563066013.db2.gz LHWQBUMJKGGLOH-QFIPXVFZSA-N 1 0 481.474 3.851 1 0 JHAFRO Cn1c(CCc2c[nH]c3ccccc23)nnc1[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)[NH3+] ZINC000028636900 563071917 /nfs/dbraw/zinc/07/19/17/563071917.db2.gz BLWXMLGBPKKLSW-HSZRJFAPSA-N 1 0 469.593 3.700 1 0 JHAFRO C[C@H](Cc1ccc2[nH]c(C(=O)NCc3ccccc3)cc2c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1 ZINC000028825105 563082150 /nfs/dbraw/zinc/08/21/50/563082150.db2.gz PYMQCNWYAVFMDP-CLYVBNDRSA-N 1 0 473.573 3.550 1 0 JHAFRO CN1Cc2cc(OCCC[NH+]3CCC(F)CC3)ccc2[C@H](c2ccc(S(C)(=O)=O)cc2)C1 ZINC000028893163 563085432 /nfs/dbraw/zinc/08/54/32/563085432.db2.gz QRFMINZAYREUQJ-VWLOTQADSA-N 1 0 460.615 3.870 1 0 JHAFRO Cc1c(OCCC[NH+](C)C)cn2ncnc(Oc3ccc(NC(=O)c4cccnc4)cc3F)c12 ZINC000029040588 563091466 /nfs/dbraw/zinc/09/14/66/563091466.db2.gz LYUZVGOQWISIPF-UHFFFAOYSA-N 1 0 464.501 3.947 1 0 JHAFRO NC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(C4CC[NH2+]CC4)cc3)ncc2c1=O ZINC000029125467 563094659 /nfs/dbraw/zinc/09/46/59/563094659.db2.gz JVEIRUGXUUBLRS-UHFFFAOYSA-N 1 0 480.572 3.579 1 0 JHAFRO CCOc1ccc(N=C(C(=C(Cl)C(Cl)NCC[NH3+])[N+](=O)[O-])n2nnc3ccccc32)cc1 ZINC000033917311 563111235 /nfs/dbraw/zinc/11/12/35/563111235.db2.gz UKVFYPDFKHLLBP-XPWSMXQVSA-N 1 0 478.340 3.540 1 0 JHAFRO COc1ccc2ncc(Cl)c(CCN3CC[C@@H](C[NH2+]Cc4cc5c(cn4)OCS5)C3)c2n1 ZINC000035902988 563121162 /nfs/dbraw/zinc/12/11/62/563121162.db2.gz KTGJIGWOHDWEMR-HNNXBMFYSA-N 1 0 472.014 3.783 1 0 JHAFRO CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H]([NH2+][C@@H](C)COC)C4)C3)cc2)cc1 ZINC000036351782 563127062 /nfs/dbraw/zinc/12/70/62/563127062.db2.gz AXCSPVHNCJTTKX-KWTBFXGESA-N 1 0 492.664 3.881 1 0 JHAFRO COC(=O)[C@@]12CCC[N@@H+]1[C@H](c1ccc(-c3ccc(Cl)c(Cl)c3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000036386516 563128810 /nfs/dbraw/zinc/12/88/10/563128810.db2.gz FJFVMQWOVGGNRV-KTIHBUSBSA-N 1 0 473.356 3.954 3 0 JHAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)c1ccc2ccccc2c1)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000038149861 563132271 /nfs/dbraw/zinc/13/22/71/563132271.db2.gz PIXYFAUZUIVJDQ-OAQYLSRUSA-N 1 0 485.510 3.537 1 0 JHAFRO CC[NH+](CC)Cc1ccc(CCN2CCn3nc(C(=O)Nc4ccc(F)cc4)cc3C2=O)cc1 ZINC000038149868 563132298 /nfs/dbraw/zinc/13/22/98/563132298.db2.gz DBNSOTVRKSIYII-UHFFFAOYSA-N 1 0 463.557 3.815 1 0 JHAFRO CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC[NH+](CC)CC3)n2)cc1 ZINC000038515187 563134870 /nfs/dbraw/zinc/13/48/70/563134870.db2.gz SUIPNNKRHBDYHW-UHFFFAOYSA-N 1 0 466.615 3.893 1 0 JHAFRO CN(CCC[NH+]1CCC2(CC1)OCc1cc(F)ncc12)C(=O)[C@H](c1ccc(F)c(F)c1)n1cccn1 ZINC000038578349 563135103 /nfs/dbraw/zinc/13/51/03/563135103.db2.gz AIRCJEQVEFTOIQ-DEOSSOPVSA-N 1 0 499.537 3.655 1 0 JHAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(CNC(=O)CSc2ccccc2)CC1 ZINC000040421694 563141682 /nfs/dbraw/zinc/14/16/82/563141682.db2.gz SPLAHGRCHZFEHT-UHFFFAOYSA-N 1 0 492.041 3.708 1 0 JHAFRO COc1ccccc1N1CC[NH+]([C@H](C)CCN2C(=O)[C@@H]3Sc4ccccc4[C@H]3N(C)C2=O)CC1 ZINC000040940629 563158955 /nfs/dbraw/zinc/15/89/55/563158955.db2.gz TVEHCRLWSLJRHO-DQMJNTIXSA-N 1 0 480.634 3.705 1 0 JHAFRO [NH3+][C@@H](Cc1ccc2ccccc2c1)C(=O)NCC(=O)Nc1c2ccccc2nc2c1CCCC2 ZINC000040976759 563162291 /nfs/dbraw/zinc/16/22/91/563162291.db2.gz XUPAFAYCDTZDFV-QHCPKHFHSA-N 1 0 452.558 3.892 1 0 JHAFRO CN(CC(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C[NH+]1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000040979826 563162325 /nfs/dbraw/zinc/16/23/25/563162325.db2.gz LNOZNLGAFQICRV-OAQYLSRUSA-N 1 0 489.447 3.879 1 0 JHAFRO O=C(NCCC[NH+]1CCCC1)c1ccc2c(c1)NC(=O)c1ccc(-c3cc[nH]c(=O)c3)cc1N2 ZINC000043009623 563164028 /nfs/dbraw/zinc/16/40/28/563164028.db2.gz SSHMVHIWYXYYDN-UHFFFAOYSA-N 1 0 457.534 3.567 1 0 JHAFRO CCC[N@H+](CCN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)[C@@H]1CCc2ccc(O)cc2C1 ZINC000043010607 563164081 /nfs/dbraw/zinc/16/40/81/563164081.db2.gz WPHMPNDBLUZOLV-XMMPIXPASA-N 1 0 460.622 3.901 1 0 JHAFRO Oc1cccc(-c2nc3c(ncn3CC3CC[NH+](Cc4ccccc4)CC3)c(N3CCOCC3)n2)c1 ZINC000045336343 563190244 /nfs/dbraw/zinc/19/02/44/563190244.db2.gz HGLYXSLZOIRAJP-UHFFFAOYSA-N 1 0 484.604 3.948 1 0 JHAFRO Oc1cccc(-c2nc3c(ncn3C3CC[NH+](Cc4ccccc4)CC3)c(N3CCOCC3)n2)c1 ZINC000045366453 563193159 /nfs/dbraw/zinc/19/31/59/563193159.db2.gz CIYPRIYMRXXGKK-UHFFFAOYSA-N 1 0 470.577 3.873 1 0 JHAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+]Cc3ccccc3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000053045249 563204939 /nfs/dbraw/zinc/20/49/39/563204939.db2.gz XZLSTDFFFYMQHP-QNMIOERPSA-N 1 0 489.524 3.904 1 0 JHAFRO COc1ccc2c3c1O[C@H]1[C@H](O)[C@](CO)(CCCCc4ccccc4)C[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000058538469 563207031 /nfs/dbraw/zinc/20/70/31/563207031.db2.gz WZILIUITEVVBKY-GLIFHPJWSA-N 1 0 463.618 3.727 1 0 JHAFRO COc1cccc(N2CC[NH+](CCCNC(=O)c3cc(-c4ccccc4)n(C)c3C)CC2)c1OC ZINC000058564022 563207375 /nfs/dbraw/zinc/20/73/75/563207375.db2.gz CZXBPXYQHYAPBF-UHFFFAOYSA-N 1 0 476.621 3.960 1 0 JHAFRO c1ccc(Cn2nnnc2[C@H](c2ccc(Oc3ncccn3)cc2)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000058655606 563208611 /nfs/dbraw/zinc/20/86/11/563208611.db2.gz ACYKVZCVPYZMEC-SANMLTNESA-N 1 0 496.619 3.953 1 0 JHAFRO CCCOc1cc(C[C@@H]2CS(=O)(=O)C[C@H]([NH2+]Cc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N ZINC000059048665 563208705 /nfs/dbraw/zinc/20/87/05/563208705.db2.gz YVVYDXSFDQXZJS-WPWBMXPQSA-N 1 0 492.657 3.601 1 0 JHAFRO CCN1C(=O)[C@H]2[C@@H](c3ccc(C(F)(F)F)cc3)[NH2+][C@]3(CCCN(Cc4ccccc4)C3=O)[C@H]2C1=O ZINC000061921193 563210962 /nfs/dbraw/zinc/21/09/62/563210962.db2.gz JOSRXJUPBCUXAC-QTDDQOEGSA-N 1 0 485.506 3.532 3 0 JHAFRO O=C1[C@H]2[C@@H](c3ccccc3)[NH2+][C@]3(CCCN(Cc4ccc(F)cc4)C3=O)[C@H]2C(=O)N1Cc1ccccc1 ZINC000061921252 563211016 /nfs/dbraw/zinc/21/10/16/563211016.db2.gz KMUUFVKKMSHGCC-VIDGLSEISA-N 1 0 497.570 3.833 3 0 JHAFRO CC[C@H](CCCO)CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC2CC[NH2+]CC2)c1)OC(C)=O ZINC000085628474 291509458 /nfs/dbraw/zinc/50/94/58/291509458.db2.gz XRCZVUMGNLZLFE-JCTONOIOSA-N 1 0 465.631 3.717 1 0 biogenic,in-vitro JHAFRO CCCCN1C(=O)[C@@H]2[C@@H](C1=O)[C@]1([NH2+][C@H]2CC)c2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000096287206 130030274 /nfs/dbraw/zinc/03/02/74/130030274.db2.gz VAEARAFEYFYBKU-QOAPGFADSA-N 1 0 465.981 3.865 2 0 JHAFRO O=Cc1ccc([C@H]([C@@H]2[C@@H]3C=C[C@@H]4N2[C@]4(O)[C@@H]3[C@@H]2CC[C@@H]3[C@@H](CC[C@@H]3O)[NH2+]2)C2CCCCC2)cc1 ZINC000085547736 560072342 /nfs/dbraw/zinc/07/23/42/560072342.db2.gz ATXNMSHRAPSDJX-XOLAVYNNSA-N 1 0 462.634 3.612 1 0 biogenic,in-vitro JHAFRO COC1=C(CO)C(=O)O/C1=C1/OC2=CC[C@@H]3CC[C@](O)(CCC(C)C)[C@@H]4CCC[C@@H]([C@H]2[C@@H]1C)[N@H+]34 ZINC000085532526 560072761 /nfs/dbraw/zinc/07/27/61/560072761.db2.gz KQSYWPVAEARNIJ-LMZRNUPZSA-N 1 0 473.610 3.771 1 0 biogenic,in-vitro JHAFRO Cc1ccccc1N1CCN(C(=O)COc2ccc3cccc(N4CC[NH+](C)CC4)c3c2)CC1 ZINC000000836555 562919157 /nfs/dbraw/zinc/91/91/57/562919157.db2.gz GUTOLGNDDZQEHF-UHFFFAOYSA-N 1 0 458.606 3.628 1 0 JHAFRO C[NH2+]CCN1c2cccc(C(F)(F)F)c2C[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000001542213 562920851 /nfs/dbraw/zinc/92/08/51/562920851.db2.gz VTEAXXWOUVPHFD-LAUBAEHRSA-N 1 0 450.457 3.538 1 0 JHAFRO CCN1CN(c2ccccc2)C2(CC[NH+](C[C@@H](CC3OCCO3)c3ccc(F)cc3)CC2)C1=O ZINC000001641793 562922098 /nfs/dbraw/zinc/92/20/98/562922098.db2.gz BDHDBAFDZBVZQM-JOCHJYFZSA-N 1 0 467.585 3.833 1 0 JHAFRO CCC(CC)C[NH+]1CCC(n2nnnc2CCCCOc2ccc3[nH]c4nc(=O)[nH]c-4cc3c2)CC1 ZINC000003809130 562928662 /nfs/dbraw/zinc/92/86/62/562928662.db2.gz CYWUPLTWMSITIM-UHFFFAOYSA-N 1 0 492.628 3.866 1 0 JHAFRO Cc1oc(-c2cccc(Cl)c2)nc1C[NH+]1CCC(C(=O)NCCCN2CCCC2=O)CC1 ZINC000006577472 562937806 /nfs/dbraw/zinc/93/78/06/562937806.db2.gz XJGCQGCKABRIHH-UHFFFAOYSA-N 1 0 458.990 3.644 3 0 JHAFRO C[C@H](NC(=O)c1cccnc1)c1nnc2n1CC[N@@H+](Cc1ccc(-c3ccccc3)cc1)CC2 ZINC000012022616 562958450 /nfs/dbraw/zinc/95/84/50/562958450.db2.gz WKJQEXUBNVOJRD-FQEVSTJZSA-N 1 0 452.562 3.889 1 0 JHAFRO CC[C@]1(C2CC[NH+](Cc3ccc(C)s3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O ZINC000012025687 562958550 /nfs/dbraw/zinc/95/85/50/562958550.db2.gz NJHAXDGJFZQSOI-UQBPGWFLSA-N 1 0 469.607 3.809 1 0 JHAFRO CC(=C(F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F)c1cccc(C(=[NH2+])NO)c1 ZINC000013487206 562967717 /nfs/dbraw/zinc/96/77/17/562967717.db2.gz SKVJVOQGYQMJOR-FYJGNVAPSA-N 1 0 486.500 3.783 1 0 JHAFRO CCN(CCCc1ccc(Cl)cc1)c1nc(NCCc2ccc(O)cc2)nc(N2CC[NH2+]CC2)n1 ZINC000013492565 562969761 /nfs/dbraw/zinc/96/97/61/562969761.db2.gz NVSHNHYCIUAVSA-UHFFFAOYSA-N 1 0 496.059 3.754 1 0 JHAFRO COc1ccc(OCCC[N@@H+]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1OC ZINC000013558956 562974547 /nfs/dbraw/zinc/97/45/47/562974547.db2.gz UUKINOITTHKNGO-FQEVSTJZSA-N 1 0 484.593 3.653 1 0 JHAFRO COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@H+](CCCOc3ccc(NC(C)=O)cc3)C1)CC2 ZINC000013558947 562974575 /nfs/dbraw/zinc/97/45/75/562974575.db2.gz RNPXFEOVFPCAQH-QFIPXVFZSA-N 1 0 481.593 3.594 1 0 JHAFRO COc1cccc2c1C[C@@]1(CCCC[N@@H+]1CCCCNS(=O)(=O)c1ccc(C)cc1)CO2 ZINC000013759920 562989403 /nfs/dbraw/zinc/98/94/03/562989403.db2.gz MQARXTPEJIJVAR-VWLOTQADSA-N 1 0 458.624 3.922 1 0 JHAFRO C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(C(F)(F)F)cc32)C[C@H](C)[NH2+]1 ZINC000013796054 562993116 /nfs/dbraw/zinc/99/31/16/562993116.db2.gz LVYZKBWVLHDYFV-KBPBESRZSA-N 1 0 479.503 3.969 1 0 JHAFRO Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cccc(C(N)=[NH2+])c2)n1 ZINC000013861917 563002691 /nfs/dbraw/zinc/00/26/91/563002691.db2.gz HKMDEQIJNRKKNH-UHFFFAOYSA-N 1 0 491.548 3.927 1 0 JHAFRO CN(C(=O)[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc21)C1CC[NH+](C)CC1 ZINC000013974601 563004855 /nfs/dbraw/zinc/00/48/55/563004855.db2.gz SZBYFHQFXXWAMK-FQEVSTJZSA-N 1 0 481.540 3.551 1 0 JHAFRO O=C(Nc1cc(Br)ccc1N1CC[NH+](CCO)CC1)c1cccc2ccccc21 ZINC000014962003 563008412 /nfs/dbraw/zinc/00/84/12/563008412.db2.gz ZCKPVEIERKHFSL-UHFFFAOYSA-N 1 0 454.368 3.969 1 0 JHAFRO Cc1n[nH]c2ccc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc(OCCN5CCOCC5)c4)c3)cc12 ZINC000014961781 563008469 /nfs/dbraw/zinc/00/84/69/563008469.db2.gz WMHUNWSSFWGGDP-DEOSSOPVSA-N 1 0 487.604 3.593 1 0 JHAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@H](c1ccc(F)c(F)c1)O2 ZINC000014966300 563009158 /nfs/dbraw/zinc/00/91/58/563009158.db2.gz FHZXKDSSEASKFK-OAQYLSRUSA-N 1 0 469.492 3.652 1 0 JHAFRO Cc1cccc(Cl)c1Nc1nc2ccc(N3CCN(CC[NH+](C)C)CC3)nc2n2cncc12 ZINC000022932188 563018435 /nfs/dbraw/zinc/01/84/35/563018435.db2.gz UAMLCFDVHYRSIQ-UHFFFAOYSA-N 1 0 465.005 3.667 1 0 JHAFRO CC[C@H](C)[C@@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCCC[NH3+])N(Cc2ccccc2)C1=O ZINC000026388575 563027083 /nfs/dbraw/zinc/02/70/83/563027083.db2.gz SAVHGCYQWSETAM-ZTCOLXNVSA-N 1 0 464.610 3.680 1 0 JHAFRO CCC[C@H]1C(=O)N(S(=O)(=O)c2ccc3ccccc3c2)[C@H]2CCN(C(=O)CC[NH+]3CCCCC3)[C@H]12 ZINC000026500585 563029018 /nfs/dbraw/zinc/02/90/18/563029018.db2.gz YUAGXXDKPAMZTA-RMTZWNOUSA-N 1 0 497.661 3.633 1 0 JHAFRO CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1C ZINC000026839144 563036705 /nfs/dbraw/zinc/03/67/05/563036705.db2.gz OHIFKDNMHSXJFA-XAOJMSMDSA-N 1 0 479.665 3.895 1 0 JHAFRO COc1cccc(COc2ccc([C@H](C)NC(=O)CNC(=O)Nc3ccc(C(N)=[NH2+])cc3)cc2)c1 ZINC000027211473 563042030 /nfs/dbraw/zinc/04/20/30/563042030.db2.gz COJSZUJTKLRWGI-KRWDZBQOSA-N 1 0 475.549 3.557 1 0 JHAFRO CCOC(=O)CN(C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(N)=[NH2+])cc2)cc1)C1CCCC1 ZINC000027519361 563044686 /nfs/dbraw/zinc/04/46/86/563044686.db2.gz GILKMBLJSJWAKN-FBMGVBCBSA-N 1 0 477.561 3.927 1 0 JHAFRO C[NH+]1CCC(CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028001256 563054320 /nfs/dbraw/zinc/05/43/20/563054320.db2.gz FOIATOGDCIIDMZ-AREMUKBSSA-N 1 0 453.030 3.799 1 0 JHAFRO C[NH+](C)CCNC(=O)[C@@H]1c2ccc(OCc3ccccc3)cc2CCN1C(=O)OC(C)(C)C ZINC000028127435 563057017 /nfs/dbraw/zinc/05/70/17/563057017.db2.gz HKOWFTDWDADHOJ-QHCPKHFHSA-N 1 0 453.583 3.778 1 0 JHAFRO COc1ccc2c3c1O[C@@H]1[C@]34CC[N@@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(SC(C)C)o1)C2 ZINC000028260646 563059302 /nfs/dbraw/zinc/05/93/02/563059302.db2.gz PJBFIVQETZNFQL-PICIZLHFSA-N 1 0 481.618 3.967 1 0 JHAFRO CCc1cc(NC(=O)NC[C@@H]2CCC[N@H+](CCc3ccc(F)c(F)c3)C2)cc(-c2nnnn2C)c1 ZINC000028341646 563060440 /nfs/dbraw/zinc/06/04/40/563060440.db2.gz WBYZXVSMVIWDHL-IBGZPJMESA-N 1 0 483.567 3.794 1 0 JHAFRO C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)[C@H](C)O)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028366451 563062028 /nfs/dbraw/zinc/06/20/28/563062028.db2.gz UYBMQHXQIGYVDZ-XQWOLFOMSA-N 1 0 473.702 3.893 1 0 JHAFRO CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3cccc(Cl)c3)s2)C1)[C@@H]1CC[N@H+](C)C1 ZINC000028461070 563064460 /nfs/dbraw/zinc/06/44/60/563064460.db2.gz JVOYYMOKYAFJGF-MOPGFXCFSA-N 1 0 461.031 3.971 1 0 JHAFRO [O-][n+]1c(NCC(F)(F)c2ccccn2)ccc(Cl)c1C[C@H](O)[NH2+]Cc1cccc(Cl)c1 ZINC000028524153 563067009 /nfs/dbraw/zinc/06/70/09/563067009.db2.gz NZYFWRFASWDDSD-FQEVSTJZSA-N 1 0 469.319 3.876 1 0 JHAFRO COC(=O)c1ccccc1Cn1c2ccccc2n(Cc2nc3ccccc3n2CC[NH+](C)C)c1=O ZINC000028569544 563070495 /nfs/dbraw/zinc/07/04/95/563070495.db2.gz MEZQYCPNJOAOGS-UHFFFAOYSA-N 1 0 483.572 3.598 1 0 JHAFRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(Cc1ccccc1Cl)c2=O ZINC000028641326 563072580 /nfs/dbraw/zinc/07/25/80/563072580.db2.gz LAMNZJRTWLWIOA-HXUWFJFHSA-N 1 0 483.012 3.776 1 0 JHAFRO CCC[NH+](CCC)CCCCNC(=O)c1cc(I)c(NC(C)=O)cc1OC ZINC000028702520 563074633 /nfs/dbraw/zinc/07/46/33/563074633.db2.gz NHGWNVNCACEHQR-UHFFFAOYSA-N 1 0 489.398 3.890 1 0 JHAFRO CNC(=[NH2+])c1cc2nc(-c3c(NC[C@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c2c(C)c1 ZINC000028703717 563075026 /nfs/dbraw/zinc/07/50/26/563075026.db2.gz WGPYWDLNUPWWNN-SFHVURJKSA-N 1 0 450.930 3.570 1 0 JHAFRO Cc1cc(C2=[NH+]C[C@@H](C)N2)cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)[nH]c21 ZINC000028703699 563075045 /nfs/dbraw/zinc/07/50/45/563075045.db2.gz QQDQTWDEUJPACU-JLTOFOAXSA-N 1 0 476.968 3.764 1 0 JHAFRO CSc1[nH]c2cccc3c2c1C[C@@H]1[C@@H]3C[C@@H](C(=O)N2CCN(c3ccccn3)CC2)C[N@@H+]1C ZINC000029038646 563090817 /nfs/dbraw/zinc/09/08/17/563090817.db2.gz WMZQFLOCOUHOFA-SFGWALBWSA-N 1 0 461.635 3.594 1 0 JHAFRO O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2ccc3[nH+]ccn3c2)CC1 ZINC000029056379 563093636 /nfs/dbraw/zinc/09/36/36/563093636.db2.gz XOJYAKHFTOVZFI-UHFFFAOYSA-N 1 0 482.993 3.654 1 0 JHAFRO O=C(CCC[NH+]1CCN(c2ccccc2)CC1)NCc1nc2ccccc2c(=O)n1-c1ccccc1 ZINC000029123679 563094292 /nfs/dbraw/zinc/09/42/92/563094292.db2.gz ZRRJLPIGOHHBJB-UHFFFAOYSA-N 1 0 481.600 3.604 1 0 JHAFRO COc1ccc([C@@H](c2cccs2)c2ccc(OC[C@@H](O)CN3CC[NH+](C)CC3)cc2)cc1 ZINC000029130299 563096954 /nfs/dbraw/zinc/09/69/54/563096954.db2.gz ARDUZGNKOIJBPK-BKMJKUGQSA-N 1 0 452.620 3.924 1 0 JHAFRO CN1CC[NH+](CCCNc2c(Br)cccc2Nc2ncnc3ccncc32)CC1 ZINC000029133647 563097541 /nfs/dbraw/zinc/09/75/41/563097541.db2.gz NHFDUEXGKUKCHY-UHFFFAOYSA-N 1 0 456.392 3.580 1 0 JHAFRO CCN(C(C)=O)C1CC[NH+](CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1 ZINC000032037774 563109436 /nfs/dbraw/zinc/10/94/36/563109436.db2.gz GYZLSKRUVXZPIG-XMMPIXPASA-N 1 0 471.667 3.814 1 0 JHAFRO Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)NCC1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000034037880 563111878 /nfs/dbraw/zinc/11/18/78/563111878.db2.gz AKNWXVJEVORFRQ-UHFFFAOYSA-N 1 0 482.934 3.699 1 0 JHAFRO O=C(NC1CC[NH+]([C@H]2CCc3c2ccc2c3OCO2)CC1)c1cc(=O)c2cc(F)ccc2o1 ZINC000036126701 563122502 /nfs/dbraw/zinc/12/25/02/563122502.db2.gz HBSVFKQUQSKJAY-IBGZPJMESA-N 1 0 450.466 3.543 1 0 JHAFRO CCn1c(=O)/c(=C2/Sc3ccccc3N2C)s/c1=C/c1sc2ccccc2[n+]1CC ZINC000038146415 563131740 /nfs/dbraw/zinc/13/17/40/563131740.db2.gz HHIRYEIKKNIWNK-XTQSDGFTSA-N 1 0 452.650 3.588 1 0 JHAFRO NC(=[NH2+])NCCC[C@@H](NC(=O)c1cccc2ccccc21)C(=O)NCc1ccc(C(F)(F)F)cc1 ZINC000038149866 563132269 /nfs/dbraw/zinc/13/22/69/563132269.db2.gz OUYFLSCDSYFMQF-OAQYLSRUSA-N 1 0 485.510 3.537 1 0 JHAFRO CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)CC[NH+]2CCCC2)cn1 ZINC000038270001 563133689 /nfs/dbraw/zinc/13/36/89/563133689.db2.gz BMOCRUPXBPXIDF-NRFANRHFSA-N 1 0 475.584 3.848 1 0 JHAFRO C[NH+](C)CCN[C@H](CNS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1 ZINC000040767331 563148426 /nfs/dbraw/zinc/14/84/26/563148426.db2.gz XYADYSRQRSGSFI-GOSISDBHSA-N 1 0 483.478 3.895 1 0 JHAFRO NS(=O)(=O)N1CCC[C@@](c2ccccc2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C1 ZINC000040954343 563160465 /nfs/dbraw/zinc/16/04/65/563160465.db2.gz CQRATEQQEZFVNL-HSZRJFAPSA-N 1 0 492.483 3.898 1 0 JHAFRO O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCC[N@H+](Cc2ccccc2)CC1 ZINC000040972391 563161278 /nfs/dbraw/zinc/16/12/78/563161278.db2.gz MUWNWTRIOCVHAR-UHFFFAOYSA-N 1 0 452.558 3.862 1 0 JHAFRO CCCCNC(=O)[C@H](C)C[C@H](O)[C@H]([NH3+])C[C@@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C ZINC000043020365 563164936 /nfs/dbraw/zinc/16/49/36/563164936.db2.gz HMXUWQWZWZLSAO-BUZMGHMJSA-N 1 0 480.690 3.946 1 0 JHAFRO CCOc1ncc(F)c(Nc2n[nH]c3c2CN(C(=O)N[C@H](C[NH+](C)C)c2ccccc2)C3(C)C)n1 ZINC000043134441 563167941 /nfs/dbraw/zinc/16/79/41/563167941.db2.gz IVWNMEFWLPAEER-GOSISDBHSA-N 1 0 482.564 3.544 1 0 JHAFRO CCCOc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]Cc2ccccc2OC)c1 ZINC000045195159 563177400 /nfs/dbraw/zinc/17/74/00/563177400.db2.gz JYVYRGYQRWRUCU-IZZNHLLZSA-N 1 0 462.590 3.976 1 0 JHAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CCOCC1 ZINC000045256893 563182774 /nfs/dbraw/zinc/18/27/74/563182774.db2.gz HDMDKNWBBJEOCB-LOSJGSFVSA-N 1 0 474.592 3.966 1 0 JHAFRO COc1cccc([C@@]2(O)CCCC[C@@H]2C[N@H+](C)CCNC(=O)c2cc(Cl)c(N)cc2OC)c1 ZINC000045288544 563184454 /nfs/dbraw/zinc/18/44/54/563184454.db2.gz OHGAQBAXUOYIOB-CJAUYULYSA-N 1 0 476.017 3.679 1 0 JHAFRO O=C(c1ccccc1)n1ccc2cc(C[NH2+]C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)ccc21 ZINC000045315071 563187335 /nfs/dbraw/zinc/18/73/35/563187335.db2.gz PVFRBKGUAGZONY-HHHXNRCGSA-N 1 0 487.510 3.877 1 0 JHAFRO OCc1cccc(-c2nc3c(ncn3C3CC[NH+](Cc4ccccc4)CC3)c(N3CCOCC3)n2)c1 ZINC000045335909 563190148 /nfs/dbraw/zinc/19/01/48/563190148.db2.gz NXFHEWHRZWCTEI-UHFFFAOYSA-N 1 0 484.604 3.659 1 0 JHAFRO O=C1N[C@@](c2ccccc2)(C2CC2)C(=O)N1CCC[NH+]1CCN(c2cccc(Cl)c2)CC1 ZINC000049089077 563201818 /nfs/dbraw/zinc/20/18/18/563201818.db2.gz LYCDBPBFEXVJIO-VWLOTQADSA-N 1 0 452.986 3.709 1 0 JHAFRO CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(CN4CC[NH+](C)CC4)cc3)cc2)ccn1 ZINC000058564052 563207379 /nfs/dbraw/zinc/20/73/79/563207379.db2.gz RQLWMLCETYOBRR-UHFFFAOYSA-N 1 0 474.565 3.625 1 0 JHAFRO Cc1nc2nc(C(=O)NCCc3ccccn3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058568561 563207437 /nfs/dbraw/zinc/20/74/37/563207437.db2.gz JGJABGSOYWQCSC-UHFFFAOYSA-N 1 0 455.349 3.838 1 0 in-vitro JHAFRO CCN1Cc2ccc(OC)cc2C[C@@H]1C(=O)Nc1cc(F)c(-c2cn[nH]c2)cc1OCC[NH+](C)C ZINC000058574718 563207538 /nfs/dbraw/zinc/20/75/38/563207538.db2.gz BDECBFLDUBSENR-XMMPIXPASA-N 1 0 481.572 3.550 1 0 JHAFRO CCCCN1C(=O)[C@H]2[C@@H](CC)[NH2+][C@]3(c4ccccc4N(Cc4ccccc4Cl)C3=O)[C@@H]2C1=O ZINC000096287207 130030257 /nfs/dbraw/zinc/03/02/57/130030257.db2.gz VAEARAFEYFYBKU-DIVYTMEGSA-N 1 0 465.981 3.865 2 0 JHAFRO CCCCN1C(=O)[C@@H](CC2CCCCC2)NC(=O)C12CC[NH+](Cc1ccc3c(c1)OCCO3)CC2 ZINC000001910232 562924197 /nfs/dbraw/zinc/92/41/97/562924197.db2.gz VBONNDPACFTZMX-HSZRJFAPSA-N 1 0 483.653 3.890 1 0 in-vitro JHAFRO CN(C(=O)[C@@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccccc21)C1CC[NH+](C)CC1 ZINC000003816877 562928949 /nfs/dbraw/zinc/92/89/49/562928949.db2.gz SZBYFHQFXXWAMK-HXUWFJFHSA-N 1 0 481.540 3.551 1 0 JHAFRO CC[C@@H](c1nn2cccc2c(=O)n1Cc1ccccc1)N(CCC[NH3+])C(=O)c1ccc(C)cc1 ZINC000003819765 562929270 /nfs/dbraw/zinc/92/92/70/562929270.db2.gz AFSARIVLTMVYKF-QHCPKHFHSA-N 1 0 457.578 3.795 1 0 JHAFRO COc1ccc(CN2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)N2CCC[N@H+](C)CC2)cc1C ZINC000011911651 562957830 /nfs/dbraw/zinc/95/78/30/562957830.db2.gz JTBMQZKOFNPRJO-QPPBQGQZSA-N 1 0 493.677 3.779 1 0 JHAFRO COc1ccccc1N1CC[NH+](CCCCCn2nc(-n3cnc4ccccc43)ccc2=O)CC1 ZINC000013475431 562966929 /nfs/dbraw/zinc/96/69/29/562966929.db2.gz NSLWMTLARRKSRX-UHFFFAOYSA-N 1 0 472.593 3.583 1 0 JHAFRO C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(=[NH2+])NN(C)C)c1 ZINC000013487199 562967709 /nfs/dbraw/zinc/96/77/09/562967709.db2.gz GEPGQUSWXJTXLO-XQNSMLJCSA-N 1 0 495.580 3.732 1 0 JHAFRO COc1ccccc1OCCC[N@@H+]1CCC[C@@H](N2CCc3cc(OC)c(OC)cc3C2=O)C1 ZINC000013558922 562974458 /nfs/dbraw/zinc/97/44/58/562974458.db2.gz GVGPKFPINCFUCI-HXUWFJFHSA-N 1 0 454.567 3.644 1 0 JHAFRO [NH3+]CCc1ccc(NC(=O)CN2CCCC[C@@H](NC(=O)c3ccc(-c4ccccc4)cc3)C2=O)cc1 ZINC000013588649 562977660 /nfs/dbraw/zinc/97/76/60/562977660.db2.gz JFFLEUYUTKHSNP-AREMUKBSSA-N 1 0 484.600 3.604 1 0 JHAFRO [NH3+]CCc1c[nH]c2ccc(C[C@@H]3NC(=O)N(Cc4cccc(NC(=O)c5ccccc5)c4)C3=O)cc12 ZINC000013603482 562978528 /nfs/dbraw/zinc/97/85/28/562978528.db2.gz JQRGFXOHNIOGFA-VWLOTQADSA-N 1 0 481.556 3.585 1 0 JHAFRO C[NH+](C)CCCn1nc(C2=C(c3cn(-c4cccnc4)c4ccccc34)C(=O)NC2=O)c2ccccc21 ZINC000013611504 562979443 /nfs/dbraw/zinc/97/94/43/562979443.db2.gz DNPFEENAAKLCMC-UHFFFAOYSA-N 1 0 490.567 3.894 1 0 JHAFRO COc1cc(NC(=O)C(F)(F)F)c(Cl)cc1C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000013756890 562988804 /nfs/dbraw/zinc/98/88/04/562988804.db2.gz DIEABLOXDOWYQT-AWEZNQCLSA-N 1 0 455.864 3.854 1 0 JHAFRO Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(COC[C@@H]6C[NH2+]CCO6)c45)ccc32)c1 ZINC000013983241 563005273 /nfs/dbraw/zinc/00/52/73/563005273.db2.gz UEJUKJJOSDYORR-QHCPKHFHSA-N 1 0 487.539 3.515 1 0 JHAFRO O=C(CCc1ccccc1)c1cc(O)ccc1OC[C@@H](O)CN1CC[NH+](Cc2ccccc2)CC1 ZINC000022930353 563018133 /nfs/dbraw/zinc/01/81/33/563018133.db2.gz PSWWQPWWEQLNIU-SANMLTNESA-N 1 0 474.601 3.765 1 0 JHAFRO Cc1noc(-c2ccc(CCN3CC[NH+](CCCc4c[nH]c5ccc(-n6cnnc6)cc45)CC3)cc2)n1 ZINC000022939225 563019366 /nfs/dbraw/zinc/01/93/66/563019366.db2.gz VDSHMHCGBAYDKN-UHFFFAOYSA-N 1 0 496.619 3.900 1 0 JHAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cn2)cc1OC ZINC000026014435 563021779 /nfs/dbraw/zinc/02/17/79/563021779.db2.gz CHGOMLLLZPHCNH-LJQANCHMSA-N 1 0 480.590 3.789 1 0 JHAFRO Cc1ccc(C[N@H+](CCc2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)Cc2ccccc2)cc1 ZINC000026257405 563024707 /nfs/dbraw/zinc/02/47/07/563024707.db2.gz GFBCYHKIJYOJCV-UHFFFAOYSA-N 1 0 486.659 3.966 1 0 JHAFRO O=C(CC1CC1)N1CC[C@@](CC[NH+]2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)C1 ZINC000026285083 563025527 /nfs/dbraw/zinc/02/55/27/563025527.db2.gz HUBWIIWJNKXHQV-XMMPIXPASA-N 1 0 466.453 3.670 1 0 JHAFRO COc1ccc(OC)c(N2CC[NH+](CCCCNC(=O)c3ccc(Br)cc3)CC2)c1 ZINC000026295711 563025998 /nfs/dbraw/zinc/02/59/98/563025998.db2.gz XYWCAOFTBSFDJW-UHFFFAOYSA-N 1 0 476.415 3.799 1 0 JHAFRO O=C(C[NH2+]C[C@H]1CCCO1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1 ZINC000026496222 563028774 /nfs/dbraw/zinc/02/87/74/563028774.db2.gz IEOQZHNKRYICKA-HXUWFJFHSA-N 1 0 472.630 3.857 1 0 JHAFRO COc1ccc(-n2nnnc2C(F)(F)F)cc1C1=C[C@]2(CCC[NH2+][C@H]2c2ccccc2)OC1 ZINC000026651202 563032209 /nfs/dbraw/zinc/03/22/09/563032209.db2.gz FCYKYUUVWQMIMP-UNMCSNQZSA-N 1 0 457.456 3.967 1 0 JHAFRO O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccc(Cl)c2)cc1)NC1CCCCC1 ZINC000026961837 563038092 /nfs/dbraw/zinc/03/80/92/563038092.db2.gz BFKNOKSSNSNADR-QFIPXVFZSA-N 1 0 452.020 3.785 1 0 JHAFRO NC(=[NH2+])c1cccc(C(=O)N[C@@H](C(=O)N2CCC(Cc3ccccc3)CC2)c2ccccc2)c1 ZINC000027849336 563051886 /nfs/dbraw/zinc/05/18/86/563051886.db2.gz PPKCSWKQBJHULC-RUZDIDTESA-N 1 0 454.574 3.923 1 0 JHAFRO CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H]1CCN(C(=O)N(C)[C@@H]2CC[NH2+]C2)C1 ZINC000028132298 563057411 /nfs/dbraw/zinc/05/74/11/563057411.db2.gz SDBVPJBCYGPPHN-FGZHOGPDSA-N 1 0 474.527 3.932 1 0 JHAFRO O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(/C=C/C[NH+]3CCCCC3)cc2C1 ZINC000028523594 563066894 /nfs/dbraw/zinc/06/68/94/563066894.db2.gz GXTRXXDEGCQAOO-UMGQFAAUSA-N 1 0 483.600 3.762 1 0 JHAFRO CCc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CC[N@H+](C)C5)C4)c(=O)c3s2)cc1 ZINC000028818536 563080175 /nfs/dbraw/zinc/08/01/75/563080175.db2.gz BLUDMPDQCGSGAE-PMACEKPBSA-N 1 0 465.623 3.690 1 0 JHAFRO CC(C)[NH+]1CCC(Oc2ccc(N3CCN(C(=O)c4ccc(F)cc4F)CC3=O)cc2)CC1 ZINC000028870349 563084156 /nfs/dbraw/zinc/08/41/56/563084156.db2.gz YSNYOYDLIZWPKT-UHFFFAOYSA-N 1 0 457.521 3.705 1 0 JHAFRO c1ccc(-c2c(-c3ccc(CN4CCOCC4)cc3)oc3ncnc(NCCN4CC[NH2+]CC4)c32)cc1 ZINC000028879263 563084639 /nfs/dbraw/zinc/08/46/39/563084639.db2.gz YKMSWECJITXGJA-UHFFFAOYSA-N 1 0 498.631 3.706 1 0 JHAFRO Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(CC[NH+](C)C)c3)nc(-c3ccc(C)o3)n2)n1 ZINC000029041688 563091708 /nfs/dbraw/zinc/09/17/08/563091708.db2.gz BIBQUPCUOFIXEG-UHFFFAOYSA-N 1 0 474.565 3.969 1 0 JHAFRO O=C(CCC[NH+]1CCN(c2ccccc2)CC1)NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1 ZINC000029123272 563094177 /nfs/dbraw/zinc/09/41/77/563094177.db2.gz UEUHPCFZDBSFPD-UHFFFAOYSA-N 1 0 499.590 3.743 1 0 JHAFRO Cc1ccc(N2CC[NH+](CCC(=O)NCc3nc4ccccc4c(=O)n3-c3ccccc3)CC2)c(C)c1 ZINC000029123567 563094255 /nfs/dbraw/zinc/09/42/55/563094255.db2.gz SDXSOOAJEHVFAG-UHFFFAOYSA-N 1 0 495.627 3.831 1 0 JHAFRO C[C@@H](Cc1cc2ccn(CCCO)c2c(C(N)=O)c1)[NH2+]CCOc1ccccc1OCC(F)(F)F ZINC000034025767 563111797 /nfs/dbraw/zinc/11/17/97/563111797.db2.gz VICSLOHTZDWOFF-KRWDZBQOSA-N 1 0 493.526 3.663 1 0 JHAFRO C[NH+]1CCC(C2CCN(C(=O)[C@H](NC(=O)c3ccc(Cl)c(N)c3)c3ccccc3)CC2)CC1 ZINC000034037258 563111907 /nfs/dbraw/zinc/11/19/07/563111907.db2.gz RQUYVTCLKUYAJQ-XMMPIXPASA-N 1 0 469.029 3.974 1 0 JHAFRO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(-c3cccc(Cl)c3)cc1)[N@@H+]1CCC[C@@]21C(=O)OC ZINC000036386503 563128783 /nfs/dbraw/zinc/12/87/83/563128783.db2.gz ZREFFNDFIOVSIG-HULNYRCFSA-N 1 0 452.938 3.690 3 0 JHAFRO O=C(Cc1ccc(F)cc1)NC1CC[NH+](CC[C@H](NC(=O)C2CCC2)c2ccccc2)CC1 ZINC000038147806 563131905 /nfs/dbraw/zinc/13/19/05/563131905.db2.gz YQOKDKXYGHIVEJ-VWLOTQADSA-N 1 0 451.586 3.997 1 0 JHAFRO CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CO1 ZINC000038269807 563133680 /nfs/dbraw/zinc/13/36/80/563133680.db2.gz VUCUGZSKBWVGSF-VMGNSXQWSA-N 1 0 466.622 3.980 1 0 JHAFRO CN(CCC[NH+]1CCC2(CC1)OCc1ccccc12)C(=O)[C@H](c1ccc(F)c(F)c1)N1CCCC1=O ZINC000038749818 563135359 /nfs/dbraw/zinc/13/53/59/563135359.db2.gz XFNDMVROQNGSOY-SANMLTNESA-N 1 0 497.586 3.998 1 0 JHAFRO Cc1nnc(C(C)C)n1C1CC[NH+]([C@@H](C)C[C@H](NC(=O)N2CCOCC2)c2ccccc2)CC1 ZINC000040423369 563142395 /nfs/dbraw/zinc/14/23/95/563142395.db2.gz PUGPDYKKGKTOQZ-RDPSFJRHSA-N 1 0 468.646 3.909 1 0 JHAFRO Cc1nnc(C(C)C)n1C1CC[NH+]([C@@H](C)C[C@H](NC(=O)N2CCN(C)CC2)c2ccccc2)CC1 ZINC000040423686 563142457 /nfs/dbraw/zinc/14/24/57/563142457.db2.gz HJYNPOYFJFVNCP-OFVILXPXSA-N 1 0 481.689 3.824 1 0 JHAFRO Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccc(Cl)cc2)c(C)c1 ZINC000040875054 563152117 /nfs/dbraw/zinc/15/21/17/563152117.db2.gz OLTPRSGJHXAYBO-UHFFFAOYSA-O 1 0 469.974 3.732 1 0 JHAFRO COCC[N@H+](C)CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)c(Cl)c3)c2cc1OC ZINC000040919096 563156538 /nfs/dbraw/zinc/15/65/38/563156538.db2.gz OZAUAYUJPFGACV-UHFFFAOYSA-N 1 0 476.936 3.835 1 0 JHAFRO C[NH+]1CCN(c2ccc3[nH]c(-c4c(N)c5cc(NC(=O)c6ccccc6)ccc5[nH]c4=O)nc3c2)CC1 ZINC000040957167 563161069 /nfs/dbraw/zinc/16/10/69/563161069.db2.gz ONIQLXFRKQNCJV-UHFFFAOYSA-N 1 0 493.571 3.658 1 0 JHAFRO COC(=O)N1CCC(C[NH+]2CCC(CNC(=O)c3cccc4[nH]c(C(C)C)nc43)CC2)CC1 ZINC000043150989 563167914 /nfs/dbraw/zinc/16/79/14/563167914.db2.gz MZOITCJKGUIQEI-UHFFFAOYSA-N 1 0 455.603 3.607 1 0 investigational JHAFRO CC(C)[C@H](NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1)C(=O)NCC[NH+](C)C ZINC000045167012 563172898 /nfs/dbraw/zinc/17/28/98/563172898.db2.gz IHVMZZYBVXACCU-FQEVSTJZSA-N 1 0 452.382 3.798 1 0 JHAFRO Cc1cc(NC(=O)NCC[NH+]2CCC(NC(=O)c3ccc(Cl)cc3)CC2)c2ccccc2n1 ZINC000045188018 563174652 /nfs/dbraw/zinc/17/46/52/563174652.db2.gz BZHBCKIMZUCEJE-UHFFFAOYSA-N 1 0 465.985 3.634 1 0 JHAFRO COc1cc(F)c2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5c(cc4F)OCCO5)CC3)c2c1 ZINC000045192591 563176374 /nfs/dbraw/zinc/17/63/74/563176374.db2.gz KRLYMRVMMYXEOH-QHCPKHFHSA-N 1 0 485.531 3.580 1 0 JHAFRO CCn1ncc2c1nc(-c1ccc(NC(=O)Nc3ccc(C[NH3+])cc3)cc1)nc2N1C[C@H]2CC[C@@H](C1)O2 ZINC000045253010 563181940 /nfs/dbraw/zinc/18/19/40/563181940.db2.gz ODSKIIXTBSXLGG-SZPZYZBQSA-N 1 0 498.591 3.984 1 0 JHAFRO O=C1CN(Cc2ccc(C[NH2+]Cc3ccccn3)cc2)CCc2cccc(n2)CCCCCN1 ZINC000045299104 563185312 /nfs/dbraw/zinc/18/53/12/563185312.db2.gz CAFIBGSSWCFAHQ-UHFFFAOYSA-N 1 0 457.622 3.654 1 0 JHAFRO [NH3+][C@@H](Cc1ccccc1)C(=O)N1CCn2c(nc(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1 ZINC000045302120 563186178 /nfs/dbraw/zinc/18/61/78/563186178.db2.gz LGYKKWYHANSBMK-QFIPXVFZSA-N 1 0 481.556 3.935 1 0 JHAFRO COC(=O)NCCO[C@@H](c1cccc(F)c1)[C@@H]1CCCN(C(=O)N[C@H](C[NH3+])CC2CCCCC2)C1 ZINC000045338016 563190732 /nfs/dbraw/zinc/19/07/32/563190732.db2.gz PZCYFIHOVJAVDW-NHTMILBNSA-N 1 0 492.636 3.959 1 0 JHAFRO O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n32)ccc1F)N1CCC([NH+]2CCC2)CC1 ZINC000045338435 563190773 /nfs/dbraw/zinc/19/07/73/563190773.db2.gz WIUDIZPAQFOMCD-UHFFFAOYSA-N 1 0 477.367 3.975 1 0 JHAFRO O=C(NCc1ccccc1)c1cnc(NCC[NH+]2CCCCC2)nc1NCCc1ccccc1 ZINC000045368846 563193520 /nfs/dbraw/zinc/19/35/20/563193520.db2.gz JGUDGSJLQRUJJM-UHFFFAOYSA-N 1 0 458.610 3.959 1 0 JHAFRO C[NH2+]CCN[C@H](C)c1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2OC)c1 ZINC000049053425 563200240 /nfs/dbraw/zinc/20/02/40/563200240.db2.gz XEIFZBWMFYSKNU-MRXNPFEDSA-N 1 0 475.515 3.700 1 0 JHAFRO CCOCCn1nc(CC)c2nc(NC3CC[NH+](CC)CC3)nc(Nc3cc(C)ccn3)c21 ZINC000049069742 563201077 /nfs/dbraw/zinc/20/10/77/563201077.db2.gz WYOKLIUTLXIBLC-UHFFFAOYSA-N 1 0 452.607 3.768 1 0 JHAFRO Cc1ncnc(C)c1C(=O)N1C[C@@H]2C[N@@H+](CC[C@H](NC(=O)C3CCCC3)c3ccccc3)C[C@@H]2C1 ZINC000049070215 563201180 /nfs/dbraw/zinc/20/11/80/563201180.db2.gz NOQUFNXYRUTQRV-GVAUOCQISA-N 1 0 475.637 3.535 1 0 JHAFRO CC[NH+](CC)CCNC(=O)[C@@H]1CN(S(=O)(=O)c2ccc(OC)c3ccccc32)c2ccccc21 ZINC000049089726 563202029 /nfs/dbraw/zinc/20/20/29/563202029.db2.gz SQLZIZOHTHEXMU-JOCHJYFZSA-N 1 0 481.618 3.599 1 0 JHAFRO COc1cc2nc3c(c(C[NH2+]CCCn4ccnc4)c2cc1OC)Cn1c-3cc2ccccc2c1=O ZINC000058582611 563207857 /nfs/dbraw/zinc/20/78/57/563207857.db2.gz QUMDFVXYKZQQJI-UHFFFAOYSA-N 1 0 481.556 3.972 1 0 JHAFRO FC(F)Oc1cccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC[N@@H+](C3CCC3)CC2)c1 ZINC000058584073 563207989 /nfs/dbraw/zinc/20/79/89/563207989.db2.gz DTWGUIFZDLYNPR-QHCPKHFHSA-N 1 0 468.552 3.972 1 0 JHAFRO CC(C)Cn1c2ccccc2n(C2CCN(C(=O)C3CC[NH+](Cc4ccncc4)CC3)CC2)c1=O ZINC000058592499 563208263 /nfs/dbraw/zinc/20/82/63/563208263.db2.gz HFUSFQGTWBGKDU-UHFFFAOYSA-N 1 0 475.637 3.930 1 0 JHAFRO CN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](Cc1ccccc1)[NH2+][C@]21c2ccccc2N(Cc2ccccc2Cl)C1=O ZINC000096299591 130053142 /nfs/dbraw/zinc/05/31/42/130053142.db2.gz VZVLDZHHXJSNSA-FFMLRLECSA-N 1 0 485.971 3.528 2 0 JHAFRO COC(=O)[C@@H]1C[C@H]2CC[C@@H]1[C@@H]1[C@@H]3N(C(=O)OC)c4ccccc4[C@@]34CC[N@@H+]3CCC[C@@H]([C@H]34)[C@H]21 ZINC000095914455 560055740 /nfs/dbraw/zinc/05/57/40/560055740.db2.gz CZWDPLOPBQATSN-CFNLXCIPSA-N 1 0 450.579 3.829 1 0 biogenic,in-vitro JHAFRO COC1=C(CO)C(=O)O/C1=C1/OC2=CCC[N@@H+]3[C@H]([C@@H](O)CCCC(C)C)CCC[C@H]3[C@H]2[C@@H]1C ZINC000085532529 560072717 /nfs/dbraw/zinc/07/27/17/560072717.db2.gz MBXGWWYNNAIWOI-CRWWFQECSA-N 1 0 461.599 3.628 1 0 biogenic,in-vitro JHAFRO CC(C)c1cnn2c1nc(NC1CCC([NH3+])CC1)cc2Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000012501290 560212533 /nfs/dbraw/zinc/21/25/33/560212533.db2.gz MDIWBYRNTPTYQI-UHFFFAOYSA-N 1 0 471.631 3.528 1 0 in-vitro JHAFRO COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5c(cc43)[nH+]c(N)n5C)cc2)cc1 ZINC000000599989 562918367 /nfs/dbraw/zinc/91/83/67/562918367.db2.gz HDVHULPVSPSYAG-UHFFFAOYSA-N 1 0 462.575 3.950 1 0 JHAFRO O=c1oc2ccccc2n1C1CC[NH+](CCCCN2C(=O)c3cc(Cl)ccc3S2(=O)=O)CC1 ZINC000001902849 562924041 /nfs/dbraw/zinc/92/40/41/562924041.db2.gz CAQYVHKVLYTXRT-UHFFFAOYSA-N 1 0 489.981 3.510 1 0 JHAFRO CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C(C)C)c1 ZINC000003965953 562931229 /nfs/dbraw/zinc/93/12/29/562931229.db2.gz RRNFVBJDHMXWEQ-LOSJGSFVSA-N 1 0 453.627 3.649 1 0 JHAFRO Cc1ccc(-c2noc(CCC(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)n2)cc1 ZINC000004057432 562932150 /nfs/dbraw/zinc/93/21/50/562932150.db2.gz JCLWLOGOGKBEGR-UHFFFAOYSA-N 1 0 468.001 3.960 3 0 JHAFRO CC[NH+](CC)CCN1c2cc(C(N)=O)cc(C(F)(F)F)c2[C@@](O)(c2ccc3ccccc3c2)C1=O ZINC000013471165 562965438 /nfs/dbraw/zinc/96/54/38/562965438.db2.gz QCQVGWLAWRECNZ-VWLOTQADSA-N 1 0 485.506 3.882 1 0 JHAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc(I)cc2)CC1 ZINC000013526173 562971486 /nfs/dbraw/zinc/97/14/86/562971486.db2.gz PZTFOAIQGVVNAX-UHFFFAOYSA-N 1 0 493.389 3.632 1 0 JHAFRO CCOc1ccccc1[C@@H](NC(=O)c1ccc(OC)cc1)C(=O)NCC1CC[NH+](C(C)C)CC1 ZINC000013534840 562972608 /nfs/dbraw/zinc/97/26/08/562972608.db2.gz MXJFDILILGAHTH-RUZDIDTESA-N 1 0 467.610 3.802 1 0 JHAFRO Cc1cccc(CCN2C3=[NH+]C[C@H](Cc4ccc(O)cc4)N3C[C@@H]2CCCNC(=O)C2CCC2)c1 ZINC000013545659 562973195 /nfs/dbraw/zinc/97/31/95/562973195.db2.gz LZDOXAAFZQJGPI-UIOOFZCWSA-N 1 0 474.649 3.907 3 0 JHAFRO COc1cc2ccn([C@@H]3CCC[N@H+](CCCOc4ccc5c(c4)OCO5)C3)c(=O)c2cc1OC ZINC000013558910 562974492 /nfs/dbraw/zinc/97/44/92/562974492.db2.gz IIYXXSYZNDBPEY-LJQANCHMSA-N 1 0 466.534 3.853 1 0 JHAFRO Nc1nc(NC[C@H]2CCC[N@@H+]2Cc2ccc(C(F)(F)F)cc2F)nc2nc(-c3ccco3)nn21 ZINC000013612501 562979612 /nfs/dbraw/zinc/97/96/12/562979612.db2.gz ZDEJVXIGZFRQNW-CQSZACIVSA-N 1 0 476.438 3.596 1 0 JHAFRO CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC[NH2+]C(C)(C)C4)cn3)nc2n(C2CCCC2)c1=O ZINC000013641676 562980244 /nfs/dbraw/zinc/98/02/44/562980244.db2.gz XKOXAHQCOHATFB-UHFFFAOYSA-N 1 0 475.597 3.744 1 0 JHAFRO CN(C)C(=O)c1cccnc1NCCC[NH+]1CCN(c2ccccc2OCC(C)(C)C)CC1 ZINC000013764531 562990432 /nfs/dbraw/zinc/99/04/32/562990432.db2.gz GPLJLDTUCYLAKS-UHFFFAOYSA-N 1 0 453.631 3.833 1 0 JHAFRO COc1cccc(OC)c1N1CCN(CCC2CC[NH+](C[C@H]3COc4ccccc4O3)CC2)C1=O ZINC000013813733 562996095 /nfs/dbraw/zinc/99/60/95/562996095.db2.gz GDFJXSNFSJUFOA-NRFANRHFSA-N 1 0 481.593 3.888 1 0 JHAFRO O=C(Cc1ccccc1)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C[NH+]2CCCC2)C1 ZINC000013832118 562999507 /nfs/dbraw/zinc/99/95/07/562999507.db2.gz WYEAQHLYRCMOEH-NRFANRHFSA-N 1 0 474.432 3.914 1 0 JHAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@H](c1cc(F)cc(F)c1)O2 ZINC000014966309 563009171 /nfs/dbraw/zinc/00/91/71/563009171.db2.gz KHZQOXQOUCGGGA-NRFANRHFSA-N 1 0 469.492 3.652 1 0 in-vivo JHAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@H](c1cccc(F)c1F)O2 ZINC000014966316 563009229 /nfs/dbraw/zinc/00/92/29/563009229.db2.gz KQGVDKCLJSQXOY-NRFANRHFSA-N 1 0 469.492 3.652 1 0 JHAFRO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](Cc4ccc5ccccc5c4)CC3)[C@@H]1CO2 ZINC000022445308 563017013 /nfs/dbraw/zinc/01/70/13/563017013.db2.gz XHLHZPFSBCZVEA-HOFKKMOUSA-N 1 0 473.573 3.786 1 0 JHAFRO O=C(CC1CC1)N1CC[C@](CC[NH+]2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)C1 ZINC000026285077 563025546 /nfs/dbraw/zinc/02/55/46/563025546.db2.gz HUBWIIWJNKXHQV-DEOSSOPVSA-N 1 0 466.453 3.670 1 0 JHAFRO C[C@H](c1ccc(S(=O)(=O)c2ccc(S(C)(=O)=O)cc2)cc1)N1CC[NH+](C2CCCCC2)CC1 ZINC000026379534 563026490 /nfs/dbraw/zinc/02/64/90/563026490.db2.gz SXJIFPXBFXLADR-HXUWFJFHSA-N 1 0 490.691 3.934 1 0 JHAFRO CN1c2ccccc2C([C@H]2CC(C)(C)CC[NH2+]2)=N[C@@H](NC(=O)Nc2ccc3c(c2)CCC3)C1=O ZINC000026572229 563030125 /nfs/dbraw/zinc/03/01/25/563030125.db2.gz KPKAKISYCQZDSK-QPPBQGQZSA-N 1 0 459.594 3.867 1 0 JHAFRO COc1cc2c(cc1OC)C1=NO[C@H](CN3CC[NH+](Cc4csc5ccccc45)CC3)[C@@H]1CO2 ZINC000026657472 563032526 /nfs/dbraw/zinc/03/25/26/563032526.db2.gz SNKCREOVGWDJDI-GBXCKJPGSA-N 1 0 479.602 3.848 1 0 JHAFRO COc1ccc2cc(S(=O)(=O)N[C@H](Cc3ccc(C[NH3+])cc3)C(=O)N(C)C3CCCC3)ccc2c1 ZINC000027105365 563040298 /nfs/dbraw/zinc/04/02/98/563040298.db2.gz BDMUHVMXOXBHES-AREMUKBSSA-N 1 0 495.645 3.598 1 0 JHAFRO C[N@@H+]1CCC[C@@H](OC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027987786 563053806 /nfs/dbraw/zinc/05/38/06/563053806.db2.gz FKAFLSFFJLHFQK-ZJSXRUAMSA-N 1 0 455.002 3.771 1 0 JHAFRO NC(=[NH2+])NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000028104425 563056226 /nfs/dbraw/zinc/05/62/26/563056226.db2.gz LYOKSLMCVXCMIB-UHFFFAOYSA-N 1 0 457.321 3.876 1 0 JHAFRO COc1cccc(-c2c3n(c(=O)n(C[C@H]([NH3+])c4ccccc4)c2=O)[C@H](c2ccccc2)CO3)c1F ZINC000028135304 563057599 /nfs/dbraw/zinc/05/75/99/563057599.db2.gz UHWFKVBMPMUNLY-SFTDATJTSA-N 1 0 473.504 3.507 1 0 JHAFRO C[NH2+][C@H](C(=O)N[C@H](C(=O)N(C)[C@H](/C=C(\C)CO)C(C)C)C(C)(C)C)C(C)(C)c1ccccc1 ZINC000028361821 563061809 /nfs/dbraw/zinc/06/18/09/563061809.db2.gz HYXZKJBWXBYYHE-UVAGCALHSA-N 1 0 459.675 3.505 1 0 JHAFRO CS(=O)(=O)N(Cc1ccc2ccc(C(N)=[NH2+])cc2c1)C1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000028714193 563077470 /nfs/dbraw/zinc/07/74/70/563077470.db2.gz ZMYNVVVUBTZLSS-UHFFFAOYSA-N 1 0 499.036 3.844 1 0 JHAFRO Cc1ccc(-c2cc3ncn([C@H]4CCN(C(=O)N(C)[C@H]5CC[N@H+](C)C5)C4)c(=O)c3s2)c(C)c1 ZINC000028818538 563080141 /nfs/dbraw/zinc/08/01/41/563080141.db2.gz OMEDVXFUGHHYLD-OALUTQOASA-N 1 0 465.623 3.745 1 0 JHAFRO Fc1cccc(Cn2ncc3cc(Nc4ncnn5ccc(CNC6CC[NH2+]CC6)c45)ccc32)c1 ZINC000028902981 563086304 /nfs/dbraw/zinc/08/63/04/563086304.db2.gz BFBSQOKQECCEPF-UHFFFAOYSA-N 1 0 470.556 3.852 1 0 JHAFRO Cc1cc2c(cc1C)N(CC(=O)N1CCC[C@H](c3ccccc3)[C@H]1C[NH+]1CCCC1)C(=O)CO2 ZINC000029045421 563092345 /nfs/dbraw/zinc/09/23/45/563092345.db2.gz BZSFGIPFIXKNRM-ILBGXUMGSA-N 1 0 461.606 3.899 1 0 JHAFRO O=S(=O)(NCCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1Cl ZINC000029125681 563094790 /nfs/dbraw/zinc/09/47/90/563094790.db2.gz ZFOYDSHYVRGALN-UHFFFAOYSA-N 1 0 461.386 3.785 1 0 JHAFRO CSc1ccc(C[N@@H+]2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000029125561 563094840 /nfs/dbraw/zinc/09/48/40/563094840.db2.gz ZSLHPIMZHGPTSY-GOSISDBHSA-N 1 0 451.514 3.548 1 0 JHAFRO C[C@H](Cc1cccc(CC(=O)NC2C3CC4CC(C3)CC2C4)c1)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1 ZINC000029131021 563097046 /nfs/dbraw/zinc/09/70/46/563097046.db2.gz WRLUQNUQKYKGQM-KJUBBHRMSA-N 1 0 492.660 3.622 1 0 JHAFRO CC[C@H](C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1 ZINC000029134487 563097934 /nfs/dbraw/zinc/09/79/34/563097934.db2.gz TVSAIJHIWGSNAM-QCBQLMNSSA-N 1 0 479.665 3.943 1 0 JHAFRO Cc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)o1 ZINC000029330848 563100528 /nfs/dbraw/zinc/10/05/28/563100528.db2.gz UVYUVBIJSWVUHE-DEOSSOPVSA-N 1 0 478.574 3.712 1 0 JHAFRO Cc1cccc(C)c1NC(=O)COc1ccc(OCC[NH2+]C[C@@H](O)COc2ccccc2)cc1 ZINC000029471032 563104657 /nfs/dbraw/zinc/10/46/57/563104657.db2.gz RIWWWEKPGGYYMD-JOCHJYFZSA-N 1 0 464.562 3.729 1 0 JHAFRO CCS(=O)(=O)Cc1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC[NH+](C)C)CCCC3)C(=O)N2 ZINC000029558807 563106808 /nfs/dbraw/zinc/10/68/08/563106808.db2.gz RKFKEKOQHNIBLU-QNGOZBTKSA-N 1 0 455.624 3.815 1 0 JHAFRO Cc1ccc(C[NH2+]C[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)[C@H](O)CC(C)C)c(C)c1 ZINC000034313463 563113142 /nfs/dbraw/zinc/11/31/42/563113142.db2.gz LPIODVFRQMCPON-XZOQPEGZSA-N 1 0 493.570 3.734 1 0 JHAFRO [NH2+]=C1N[C@](c2ccc(OC(F)(F)F)cc2)(c2cccc(-c3cncnc3)c2)C2=NCCCN12 ZINC000034631231 563114160 /nfs/dbraw/zinc/11/41/60/563114160.db2.gz FYQZYBSHWLRFKL-JOCHJYFZSA-N 1 0 452.440 3.718 1 0 JHAFRO c1csc(CN(CCC[NH2+]Cc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1 ZINC000035820910 563120478 /nfs/dbraw/zinc/12/04/78/563120478.db2.gz JAIWNMLCXXFOHQ-UHFFFAOYSA-N 1 0 454.581 3.701 1 0 JHAFRO COc1cccn(CCCC[NH+]2CCN(c3cc(C(F)(F)F)nc(C(C)(C)C)n3)CC2)c1=O ZINC000036089317 563121920 /nfs/dbraw/zinc/12/19/20/563121920.db2.gz LMYNSVJAWVGIBW-UHFFFAOYSA-N 1 0 467.536 3.566 1 0 JHAFRO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(-c3ccc(F)cc3)c(OC)c1)[N@@H+]1CCCC[C@@]21C(=O)OC ZINC000036386529 563128894 /nfs/dbraw/zinc/12/88/94/563128894.db2.gz HFXYAIBEBGMMQP-TZKYFUQOSA-N 1 0 480.536 3.575 3 0 JHAFRO COC(=O)[C@@]12CCCC[N@@H+]1[C@H](c1ccc(-c3cccc(Cl)c3)cc1)[C@H]1C(=O)N(C)C(=O)[C@H]12 ZINC000036386528 563128942 /nfs/dbraw/zinc/12/89/42/563128942.db2.gz JXTJDRNMKCWBDP-HULNYRCFSA-N 1 0 452.938 3.690 3 0 JHAFRO CC[NH+](CC)CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc(C)n4C(C)C)n3)cc2)CC1 ZINC000040406788 563140200 /nfs/dbraw/zinc/14/02/00/563140200.db2.gz CORQVLMRMXMKCJ-UHFFFAOYSA-N 1 0 490.656 3.963 1 0 JHAFRO COc1cc2c(cc1O)CC[C@H]1[C@@H]3CC[C@H](OC(=O)CNC(=O)CCCCC[NH3+])[C@@]3(C)CC[C@H]21 ZINC000040810832 563148707 /nfs/dbraw/zinc/14/87/07/563148707.db2.gz OFWAXFBHZXTUQH-BZGIKZGDSA-N 1 0 472.626 3.804 1 0 JHAFRO O=C(NCCCC[NH+]1CCN(c2cccc(OCCF)c2)CC1)c1ccc(-n2ccnc2)cc1 ZINC000040863296 563150478 /nfs/dbraw/zinc/15/04/78/563150478.db2.gz FVTIZFQEARZLMQ-UHFFFAOYSA-N 1 0 465.573 3.553 1 0 in-vitro JHAFRO COc1cc2nccc(Oc3ccc(NC(=O)NC(=O)C[NH+]4CCCCC4)nc3)c2cc1OC ZINC000040863188 563150531 /nfs/dbraw/zinc/15/05/31/563150531.db2.gz FZVITEHDEHGFBR-UHFFFAOYSA-N 1 0 465.510 3.573 1 0 JHAFRO COc1ccc(C(=O)Nc2cc(CN3CC[NH2+]CC3)cc(-c3nc4ncccc4o3)c2)c(OC)c1 ZINC000040891847 563153201 /nfs/dbraw/zinc/15/32/01/563153201.db2.gz QDQVUXPUGJEABG-UHFFFAOYSA-N 1 0 473.533 3.565 1 0 JHAFRO COC(=O)C(/C(=C\c1ccccc1)C(=O)NC1CC[NH+](C)CC1)=C(/C)c1cc(OC)cc(OC)c1 ZINC000040913440 563154918 /nfs/dbraw/zinc/15/49/18/563154918.db2.gz YGDVYPZDTUDJGR-ZYMOVUKLSA-N 1 0 478.589 3.944 1 0 JHAFRO COc1cc(N)c(Cl)cc1C(=O)NC1CC[NH+](CCCCCN2C(=O)c3ccccc3C2=O)CC1 ZINC000043025184 563165440 /nfs/dbraw/zinc/16/54/40/563165440.db2.gz LYBOUGULDAGMCU-UHFFFAOYSA-N 1 0 499.011 3.592 1 0 JHAFRO O=C(Cc1ccc(Cl)cc1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1 ZINC000043120550 563167557 /nfs/dbraw/zinc/16/75/57/563167557.db2.gz VFZWDKCDQQXMIZ-QHCPKHFHSA-N 1 0 454.954 3.799 1 0 JHAFRO CCc1cc(C[NH2+]C2CCN(CCc3c(F)cnc4ccc(OC)nc43)CC2)cc2c1OCCO2 ZINC000045167696 563173366 /nfs/dbraw/zinc/17/33/66/563173366.db2.gz NWCPFQMLYVIKLC-UHFFFAOYSA-N 1 0 480.584 3.908 1 0 JHAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)c4cc5c(cc(F)cc5F)[nH]4)CC3)c2c1 ZINC000045192600 563176354 /nfs/dbraw/zinc/17/63/54/563176354.db2.gz ZOWDHUIGGCSIIY-VWLOTQADSA-N 1 0 480.515 3.931 1 0 JHAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]CCOc4ccc(F)cc4F)CC3)c2c1 ZINC000045193833 563176758 /nfs/dbraw/zinc/17/67/58/563176758.db2.gz VQKWAVKNQWGKHZ-DEOSSOPVSA-N 1 0 457.521 3.688 1 0 JHAFRO OCc1cccc(-c2nc3c(cnn3C3CC[NH+](Cc4ccccc4)CC3)c(N3CCOCC3)n2)c1 ZINC000045388029 563194703 /nfs/dbraw/zinc/19/47/03/563194703.db2.gz ADGMDJYORUZUNO-UHFFFAOYSA-N 1 0 484.604 3.659 1 0 JHAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(CNC(=O)Cc2ccccc2Cl)CC1 ZINC000045497025 563195919 /nfs/dbraw/zinc/19/59/19/563195919.db2.gz FHRLWLDZYICMJE-UHFFFAOYSA-N 1 0 494.419 3.812 1 0 JHAFRO C[N@H+](CCCCOc1cccc(Br)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049013668 563197080 /nfs/dbraw/zinc/19/70/80/563197080.db2.gz DYBGUUNVWVQPKR-QFIPXVFZSA-N 1 0 495.368 3.998 1 0 JHAFRO CC[NH+](CC)CCCNC(=O)[C@H]1CN(S(=O)(=O)c2ccc(OC)c3ccccc32)c2ccccc21 ZINC000049036499 563198906 /nfs/dbraw/zinc/19/89/06/563198906.db2.gz VEYRIJHOTZSUIN-QHCPKHFHSA-N 1 0 495.645 3.989 1 0 JHAFRO Cc1nc2nc(C(=O)NCCc3cccnc3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058574977 563207625 /nfs/dbraw/zinc/20/76/25/563207625.db2.gz LODNLIGCRDVPHF-UHFFFAOYSA-N 1 0 455.349 3.838 1 0 JHAFRO FC(F)Oc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000058576224 563207722 /nfs/dbraw/zinc/20/77/22/563207722.db2.gz RPLYDYPWEMEQSL-HSZRJFAPSA-N 1 0 468.552 3.972 1 0 JHAFRO Cn1cc(C[NH+]2CCC(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)c2ccccc21 ZINC000058591779 563208154 /nfs/dbraw/zinc/20/81/54/563208154.db2.gz QHYJAUHAISGIPX-UHFFFAOYSA-N 1 0 471.605 3.897 1 0 JHAFRO Cc1cc(C)cc(NC(=O)c2cccnc2SCc2ccnc(NC(=O)C[NH2+]CCN(C)C)c2)c1 ZINC000059813900 563209257 /nfs/dbraw/zinc/20/92/57/563209257.db2.gz KCPYJZNKRIMUGS-UHFFFAOYSA-N 1 0 492.649 3.728 1 0 JHAFRO CC(C)CCN1CCC[C@]2([NH2+][C@H](c3ccccc3)[C@@H]3C(=O)N(Cc4ccccc4)C(=O)[C@@H]32)C1=O ZINC000061921250 563210976 /nfs/dbraw/zinc/21/09/76/563210976.db2.gz IPTQJNOXKHECEI-CBUXHAPBSA-N 1 0 459.590 3.540 3 0 JHAFRO