smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+](Cc1ccc2c(c1)nc(NC(=O)c1ccno1)n2CCCn1ccnc1)C1CCCCC1 ZINC000003819924 562929234 /nfs/dbraw/zinc/92/92/34/562929234.db2.gz KIRKAEODFOWBCH-UHFFFAOYSA-N 1 1 461.570 4.328 1 0 JIAFMO COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CCC[N@H+]1CCCC[C@@H]1C ZINC000008017459 562938507 /nfs/dbraw/zinc/93/85/07/562938507.db2.gz ABMJYLFGDCMIQT-NRFANRHFSA-N 1 1 480.657 4.165 1 0 JIAFMO C[N@H+]1CCC[C@@H]1Cc1c[nH]c2ccc(NS(=O)(=O)c3ccc(I)cc3)cc12 ZINC000013607572 562978956 /nfs/dbraw/zinc/97/89/56/562978956.db2.gz AEMDBHPCLNORNP-QGZVFWFLSA-N 1 1 495.386 4.210 1 0 JIAFMO COc1cccc2c1C[C@]1(CCCC[N@H+]1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2 ZINC000013759917 562989380 /nfs/dbraw/zinc/98/93/80/562989380.db2.gz OEQUHNCHYOZDKW-HHHXNRCGSA-N 1 1 454.611 4.344 1 0 JIAFMO Oc1ccc2c3c1O[C@H]1c4nc(-c5ccccc5)ccc4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000013800199 562993758 /nfs/dbraw/zinc/99/37/58/562993758.db2.gz PISLVZAGNHHXMO-FQYQUSJJSA-N 1 1 452.554 4.153 1 0 JIAFMO Cc1cccc(NC(=O)Nc2ccc(-c3ccc(NC(=O)C[NH+](C)C)c4c3CNC4=O)cc2)c1 ZINC000014945244 563006589 /nfs/dbraw/zinc/00/65/89/563006589.db2.gz LFKRIAGSNULDEC-UHFFFAOYSA-N 1 1 457.534 4.050 1 0 JIAFMO O[C@@H](COc1cccc2ncccc21)C[NH+]1CCN(C2c3ccccc3-c3ccccc32)CC1 ZINC000022934433 563018924 /nfs/dbraw/zinc/01/89/24/563018924.db2.gz LISSSJUGZCLIKR-OAQYLSRUSA-N 1 1 451.570 4.362 1 0 JIAFMO CCC[N@@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)C[C@@H]1COc2cccc(OC)c2C1 ZINC000026015477 563021787 /nfs/dbraw/zinc/02/17/87/563021787.db2.gz PXTNZNWAFOHMBS-OAQYLSRUSA-N 1 1 456.627 4.448 1 0 JIAFMO CCCn1c2ccccc2c2c1[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000028013818 563054964 /nfs/dbraw/zinc/05/49/64/563054964.db2.gz BAAJOVWJVHHJDR-FQYQUSJJSA-N 1 1 456.586 4.456 1 0 JIAFMO O=C(NCC[C@H](O)C[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2ccccn2)cc1 ZINC000028711326 563076368 /nfs/dbraw/zinc/07/63/68/563076368.db2.gz JTJUCUMXKUPFBQ-NRFANRHFSA-N 1 1 499.442 4.358 1 0 JIAFMO O=C1NC(=Cc2ccc(C[N@@H+]3CC[C@H](O)C3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1 ZINC000028899288 563085922 /nfs/dbraw/zinc/08/59/22/563085922.db2.gz JTZCFBVAMKVSBV-TYGBLEFESA-N 1 1 455.514 4.143 1 0 JIAFMO CCc1cc(NC(=O)N[C@H](C)CC[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 ZINC000029129200 563096702 /nfs/dbraw/zinc/09/67/02/563096702.db2.gz IQUQYZRIYXKKDB-KNQAVFIVSA-N 1 1 493.631 4.433 1 0 JIAFMO Nc1n[nH]c2cc(-c3nc([C@H](Cc4ccccc4)NC(=O)c4ccc(C[NH3+])cc4)[nH]c3Cl)ccc12 ZINC000034608070 563114074 /nfs/dbraw/zinc/11/40/74/563114074.db2.gz QEAGMDVPYSGGAS-NRFANRHFSA-N 1 1 485.979 4.361 1 0 JIAFMO O=C1NCCc2cc(F)c3c(c21)C[C@H]([N@@H+](CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 ZINC000034841911 563116865 /nfs/dbraw/zinc/11/68/65/563116865.db2.gz SBPGNMNSCJJZOE-FQEVSTJZSA-N 1 1 465.544 4.380 1 0 JIAFMO COc1ccc(CC[N@@H+](C)CCN2C(=O)[C@@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1OC ZINC000038143413 563131646 /nfs/dbraw/zinc/13/16/46/563131646.db2.gz SQDWWHCSJBNTLV-QYVZARNFSA-N 1 1 496.607 4.070 1 0 JIAFMO CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC[NH+](C4CC4)CC3)n2)cc1 ZINC000038803069 563135547 /nfs/dbraw/zinc/13/55/47/563135547.db2.gz AYNBVKYDBZJRNM-UHFFFAOYSA-N 1 1 478.626 4.036 1 0 JIAFMO Cc1[nH+]cc(C2CCN(C(=O)CCS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)n1C ZINC000040412411 563140979 /nfs/dbraw/zinc/14/09/79/563140979.db2.gz VGGKPFUHSRSUEU-UHFFFAOYSA-N 1 1 459.999 4.105 1 0 JIAFMO CCN1CC[NH+](Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1 ZINC000040430181 563143571 /nfs/dbraw/zinc/14/35/71/563143571.db2.gz TYUJFICSPZLWGO-UHFFFAOYSA-N 1 1 457.574 4.150 1 0 JIAFMO COc1ccc(-n2c3ccccc3n(CCC[NH+]3CCN(c4ccccc4OC)CC3)c2=O)cc1 ZINC000040917234 563155796 /nfs/dbraw/zinc/15/57/96/563155796.db2.gz RDKWEZMEUOXORN-UHFFFAOYSA-N 1 1 472.589 4.022 1 0 JIAFMO Cc1cccc2nc(-c3ccc(-c4cccc(C[NH2+]CCNC(=O)c5ccnn5C)c4)cc3)[nH]c21 ZINC000045189107 563175037 /nfs/dbraw/zinc/17/50/37/563175037.db2.gz RMVHAITXANKGAU-UHFFFAOYSA-N 1 1 464.573 4.458 1 0 JIAFMO COc1ccc(-c2ccc(C[NH2+]Cc3ccc(F)cc3)cc2)cc1S(=O)(=O)NCCN1CCCC1 ZINC000045209868 563179214 /nfs/dbraw/zinc/17/92/14/563179214.db2.gz AIJHTRBKEVQBJU-UHFFFAOYSA-N 1 1 497.636 4.165 1 0 JIAFMO Cc1cccc2nc(-c3cccc(-c4cccc(C[NH2+]CCNC(=O)c5ccnn5C)c4)c3)[nH]c21 ZINC000045229797 563180940 /nfs/dbraw/zinc/18/09/40/563180940.db2.gz BQXIEUIKENESCM-UHFFFAOYSA-N 1 1 464.573 4.458 1 0 JIAFMO CCCNc1ccc2nccc(CC[NH+]3CCC(NCc4ccc5c(c4)NC(=O)CS5)CC3)c2n1 ZINC000045334674 563189643 /nfs/dbraw/zinc/18/96/43/563189643.db2.gz ROICBOHUJVGVEE-UHFFFAOYSA-N 1 1 490.677 4.293 1 0 JIAFMO C[C@@H]1CCCC[N@H+]1CCCNc1ncc(C(=O)NCc2ccccc2)c(NC2CCCC2)n1 ZINC000045368850 563193507 /nfs/dbraw/zinc/19/35/07/563193507.db2.gz SCLSFPNHIFVIDL-HXUWFJFHSA-N 1 1 450.631 4.438 1 0 JIAFMO C=CC(=O)Nc1nc2c(cc1/C=C/CC[NH+]1CCOCC1)ncnc2Cc1ccc(F)c(Cl)c1 ZINC000045505867 563196404 /nfs/dbraw/zinc/19/64/04/563196404.db2.gz OHGZNBMOOVLHFR-HWKANZROSA-N 1 1 481.959 4.268 1 0 JIAFMO Cc1ncoc1-c1nnc(SCCC[N@H+]2C[C@H]3C[C@@]3(c3ccc(Br)cc3)C2)n1C ZINC000058538237 563206978 /nfs/dbraw/zinc/20/69/78/563206978.db2.gz TXPWWEBUZHUGQI-IERDGZPVSA-N 1 1 474.428 4.297 1 0 JIAFMO c1ccc(Oc2ncccc2COCC[N@H+]2CCCN(C[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000058547124 563207266 /nfs/dbraw/zinc/20/72/66/563207266.db2.gz AFRRMVBYOMNLHN-VWLOTQADSA-N 1 1 475.589 4.238 1 0 JIAFMO c1ccc(Oc2ncccc2COCCN2CCC[N@H+](C[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000058547124 563207267 /nfs/dbraw/zinc/20/72/67/563207267.db2.gz AFRRMVBYOMNLHN-VWLOTQADSA-N 1 1 475.589 4.238 1 0 JIAFMO c1ccc(Oc2ncccc2COCCN2CCC[N@@H+](C[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000058547124 563207268 /nfs/dbraw/zinc/20/72/68/563207268.db2.gz AFRRMVBYOMNLHN-VWLOTQADSA-N 1 1 475.589 4.238 1 0 JIAFMO CCOc1ccc(OC[C@@H](O)C[N@@H+](C)Cc2c(C)nn(Cc3ccccc3Cl)c2C)cc1 ZINC000003440194 562927109 /nfs/dbraw/zinc/92/71/09/562927109.db2.gz UOKIJOWYTBNPIM-NRFANRHFSA-N 1 1 458.002 4.472 1 0 JIAFMO CC[C@@H](O)[C@H]1C[C@@H](Cc2ccccc2)CC[N@H+]1CCCNC(=O)Nc1cccc(C(C)=O)c1 ZINC000013443660 562963855 /nfs/dbraw/zinc/96/38/55/562963855.db2.gz UEKNCACYTQCRSI-DNRSQYFGSA-N 1 1 451.611 4.495 1 0 JIAFMO C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1ccc2cc[nH+]c(N)c2c1 ZINC000013444906 562964035 /nfs/dbraw/zinc/96/40/35/562964035.db2.gz SIQLZBWCHLFTRE-HZHRSRAPSA-N 1 1 476.533 4.471 1 0 JIAFMO O=c1n(CC[NH+]2CCC(=C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)nc2n1CCCC2 ZINC000013447892 562964404 /nfs/dbraw/zinc/96/44/04/562964404.db2.gz YBEPWNPXSLIKRM-UHFFFAOYSA-N 1 1 450.533 4.257 1 0 JIAFMO Cn1c(Cc2ccc(C(N)=[NH2+])cc2)nc2cc(NS(=O)(=O)c3cccc4ccccc43)ccc21 ZINC000013473163 562966188 /nfs/dbraw/zinc/96/61/88/562966188.db2.gz YUVVFFWEIJRBBC-UHFFFAOYSA-N 1 1 469.570 4.402 1 0 JIAFMO CC(C)(CCCCOCCc1cccc(N)c1)C[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21 ZINC000013524250 562971275 /nfs/dbraw/zinc/97/12/75/562971275.db2.gz PPCBQAVYWMHFNT-UHFFFAOYSA-N 1 1 457.640 4.465 1 0 JIAFMO O[C@@H](COc1ccccc1[C@H](O)CCc1ccccc1)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013529047 562971949 /nfs/dbraw/zinc/97/19/49/562971949.db2.gz NMNPPYXDZREMDV-XNMGPUDCSA-N 1 1 464.581 4.054 1 0 JIAFMO CCOC(=O)[C@H](CCSC)NC(=O)c1ccc(C[NH2+]Cc2c[nH]cn2)cc1-c1ccccc1C ZINC000013533224 562972367 /nfs/dbraw/zinc/97/23/67/562972367.db2.gz WIQOFQRWRAGRSV-DEOSSOPVSA-N 1 1 480.634 4.090 1 0 JIAFMO O=C(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2n1 ZINC000013534384 562972530 /nfs/dbraw/zinc/97/25/30/562972530.db2.gz WKAAYYBBGYEZQQ-UHFFFAOYSA-N 1 1 458.393 4.269 1 0 JIAFMO COc1c(C(=O)NCC[NH+]2CCN(c3ccc(C)cc3)CC2)cc(Br)c2ccccc21 ZINC000013761266 562989834 /nfs/dbraw/zinc/98/98/34/562989834.db2.gz IBGMJKNDQYWIAZ-UHFFFAOYSA-N 1 1 482.422 4.471 1 0 JIAFMO C[NH+](C)C[C@H]1CCCN(CCCn2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2=O)C1 ZINC000013975056 563004823 /nfs/dbraw/zinc/00/48/23/563004823.db2.gz VXURXFPUZVZOQH-HSZRJFAPSA-N 1 1 469.633 4.494 1 0 JIAFMO CCc1cc(NC(=O)NC[C@H]2C[N@H+](CCc3ccc(F)cc3)CC[C@@H]2CC)cc(-c2nnnn2C)c1 ZINC000013976032 563004953 /nfs/dbraw/zinc/00/49/53/563004953.db2.gz WLGFAARWTXZRGB-GMAHTHKFSA-N 1 1 493.631 4.291 1 0 JIAFMO C[C@@H](C[NH+]1CCN(C[C@@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1cccc(F)c1 ZINC000022931004 563018423 /nfs/dbraw/zinc/01/84/23/563018423.db2.gz OSMWOUQXOWZMEO-CVDCTZTESA-N 1 1 464.564 4.190 1 0 JIAFMO CN1CC[NH+](CCCNc2cc3nc(NC(=O)NC(C)(C)C)c(-c4ccccc4)cc3cn2)CC1 ZINC000022933815 563018661 /nfs/dbraw/zinc/01/86/61/563018661.db2.gz YHWIDOWCIUQFLW-UHFFFAOYSA-N 1 1 475.641 4.266 1 0 JIAFMO CCO[C@](C)(COC1CCN(c2nc(N)c3cc(OC)c(OC)cc3[nH+]2)CC1)c1ccccc1 ZINC000027562354 563046967 /nfs/dbraw/zinc/04/69/67/563046967.db2.gz IVTQCKMRNFHXKP-AREMUKBSSA-N 1 1 466.582 4.167 1 0 JIAFMO COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)CCOc4ccc(F)cc4)C=C[C@@]31CC[N@H+](C)C2 ZINC000027646330 563048316 /nfs/dbraw/zinc/04/83/16/563048316.db2.gz KMZQPYNHIDUCTA-YBXDKENTSA-N 1 1 453.510 4.009 1 0 JIAFMO CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000027734331 563050782 /nfs/dbraw/zinc/05/07/82/563050782.db2.gz XRCCVNITYUHQDQ-FGZHOGPDSA-N 1 1 462.999 4.412 1 0 JIAFMO CN1CCN([C@H](CN2CC[NH+](CCc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646096 563073344 /nfs/dbraw/zinc/07/33/44/563073344.db2.gz RZPRCUSCBHXFID-GDLZYMKVSA-N 1 1 460.641 4.128 1 0 JIAFMO C[NH+]1CCN(C(=O)OCCC[C@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000028704188 563075115 /nfs/dbraw/zinc/07/51/15/563075115.db2.gz ZSSRHWPWGJUBNC-NRFANRHFSA-N 1 1 492.041 4.014 1 0 JIAFMO COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3cc5c(cc3C)SCC(=O)N5)C4)c2c1 ZINC000028817498 563079845 /nfs/dbraw/zinc/07/98/45/563079845.db2.gz YDLJGJIVGKKEPI-QGZVFWFLSA-N 1 1 499.596 4.069 1 0 JIAFMO C[NH+](C)Cc1nccn1-c1ccc(C(=O)N[C@H]2CCCC[C@H]2NC(=O)c2ccc(Cl)s2)cc1 ZINC000028822895 563081354 /nfs/dbraw/zinc/08/13/54/563081354.db2.gz RDFSICYDVOWVPI-RBUKOAKNSA-N 1 1 486.041 4.120 1 0 JIAFMO CC(=O)C1=NN(c2cc(Cl)ccc2F)C[C@@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1 ZINC000028953490 563087905 /nfs/dbraw/zinc/08/79/05/563087905.db2.gz VXEBTZZUKSNQHZ-SANMLTNESA-N 1 1 485.003 4.126 1 0 JIAFMO CC(=O)CCCCC[C@H](NC(=O)[C@@H]1CCCC[N@H+]1C)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000029069948 563094146 /nfs/dbraw/zinc/09/41/46/563094146.db2.gz MVGAXXKEFDOLGL-UNMCSNQZSA-N 1 1 470.639 4.257 1 0 JIAFMO CC(=O)CCCCC[C@H](NC(=O)[C@@H]1CCCC[N@@H+]1C)C(=O)Nc1nc(-c2ccccc2)cs1 ZINC000029069948 563094147 /nfs/dbraw/zinc/09/41/47/563094147.db2.gz MVGAXXKEFDOLGL-UNMCSNQZSA-N 1 1 470.639 4.257 1 0 JIAFMO CCCCOc1ccc(CC[N@@H+](C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1 ZINC000029316871 563100077 /nfs/dbraw/zinc/10/00/77/563100077.db2.gz ZNIZOBLYTCVXPW-UHFFFAOYSA-N 1 1 468.638 4.375 1 0 JIAFMO CN1CC[NH+](CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@H]2CCc3ccc(N)cc3C2)CC1 ZINC000036351910 563127164 /nfs/dbraw/zinc/12/71/64/563127164.db2.gz AMCXJTXNFNTRKC-QFIPXVFZSA-N 1 1 474.024 4.090 1 0 JIAFMO Cc1ccc(/C=C/C(=O)O[C@]23CCC(=O)[C@@H]4Oc5c6c(ccc5O)C[C@H]2[N@H+](CC2CC2)CC[C@]643)cc1 ZINC000040409112 563140414 /nfs/dbraw/zinc/14/04/14/563140414.db2.gz NMTMBZUBWPVSPH-SHEAVXILSA-N 1 1 485.580 4.098 1 0 JIAFMO CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(C6=CC7=CC=C[NH2+][C@H]7C=C6)ccc54)nc32)CC1 ZINC000040410935 563140692 /nfs/dbraw/zinc/14/06/92/563140692.db2.gz UPNHQTMDJHFYBK-QFIPXVFZSA-N 1 1 461.573 4.223 1 0 JIAFMO OC[C@@]1(CCCCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H](O5)[C@@H]1O ZINC000040620052 563146973 /nfs/dbraw/zinc/14/69/73/563146973.db2.gz SKIDMCPEQHYTLO-OXHBQIKWSA-N 1 1 489.656 4.204 1 0 JIAFMO CN1CC[NH+](CCOc2ccc(-c3cnc4c(-c5ccnc6ccccc65)cnn4c3)cc2)CC1 ZINC000040892764 563153450 /nfs/dbraw/zinc/15/34/50/563153450.db2.gz BFUOPMIITSRNOV-UHFFFAOYSA-N 1 1 464.573 4.238 1 0 JIAFMO C[NH+]1CCN(c2ccc3nc(-c4c(N)c5cc(NCc6ccccc6)ccc5[nH]c4=O)[nH]c3c2)CC1 ZINC000040955796 563160865 /nfs/dbraw/zinc/16/08/65/563160865.db2.gz PWPWTOPEJWNZOA-UHFFFAOYSA-N 1 1 479.588 4.018 1 0 JIAFMO Cc1cccc2nc(-c3ccc(-c4ccc(C[NH2+]CCNC(=O)c5ccnn5C)cc4)cc3)[nH]c21 ZINC000045167392 563173228 /nfs/dbraw/zinc/17/32/28/563173228.db2.gz XJNKQIRRAQRCRZ-UHFFFAOYSA-N 1 1 464.573 4.458 1 0 JIAFMO COc1ccc(-c2ccc(C[NH2+]Cc3ccccc3)cc2)cc1S(=O)(=O)NCCN1CCCC1 ZINC000045202702 563178957 /nfs/dbraw/zinc/17/89/57/563178957.db2.gz HYDCZCQYQAGZHS-UHFFFAOYSA-N 1 1 479.646 4.026 1 0 JIAFMO Cc1cc(NC2CC[NH+](Cc3ccccc3)CC2)nc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1 ZINC000045339652 563191159 /nfs/dbraw/zinc/19/11/59/563191159.db2.gz ZWIYCAAYODDEHX-UHFFFAOYSA-N 1 1 480.657 4.309 1 0 JIAFMO C[N@H+]1CCC[C@H](CC(=O)N2CCN([C@H]3c4ccc(Cl)cc4C=Cc4cccnc43)CC2)C1 ZINC000058533913 563206937 /nfs/dbraw/zinc/20/69/37/563206937.db2.gz DTACAHMZFMCUJP-BCHFMIIMSA-N 1 1 451.014 4.184 1 0 JIAFMO CC[N@@H+](C)CCN1c2ccc(Cl)cc2S[C@@H](c2ccc(OC)cc2)[C@@H](OC(C)=O)C1=O ZINC000058635405 563208563 /nfs/dbraw/zinc/20/85/63/563208563.db2.gz XRCCVNITYUHQDQ-YADHBBJMSA-N 1 1 462.999 4.412 1 0 JIAFMO O=C(NCCC[N@H+]1CCc2ccccc2C1)c1cc(-c2ccccc2)c(N2CCOCC2)s1 ZINC000020985644 195260391 /nfs/dbraw/zinc/26/03/91/195260391.db2.gz LBEADOWNAFANPC-UHFFFAOYSA-N 1 1 461.631 4.430 1 0 JIAFMO 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COc1cccc2sc([C@H]3CC[N@@H+](C[C@H](O)COc4cccc5[nH]c(C(N)=O)cc54)[C@@H](C)C3)cc21 ZINC000013587198 562976909 /nfs/dbraw/zinc/97/69/09/562976909.db2.gz MAOCCUAKRQNENS-BZSNNMDCSA-N 1 1 493.629 4.498 1 0 JIAFMO CC(=O)Nc1ccc(CC[N@@H+](C)C2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000013802488 562994443 /nfs/dbraw/zinc/99/44/43/562994443.db2.gz AYAPTOSOXFKYOK-UHFFFAOYSA-N 1 1 499.663 4.279 1 0 JIAFMO CC(=O)Nc1ccc(CC[N@H+](C)C2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000013802488 562994444 /nfs/dbraw/zinc/99/44/44/562994444.db2.gz AYAPTOSOXFKYOK-UHFFFAOYSA-N 1 1 499.663 4.279 1 0 JIAFMO C[C@H](C[NH+]1CCN(C[C@@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1F ZINC000022930994 563018473 /nfs/dbraw/zinc/01/84/73/563018473.db2.gz HXRYYKGJFXZVSL-CTNGQTDRSA-N 1 1 464.564 4.190 1 0 JIAFMO CN1CC[NH+](CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CC[C@]3(c4cccnc4)C[C@H]23)CC1 ZINC000022935424 563018960 /nfs/dbraw/zinc/01/89/60/563018960.db2.gz WDOIVPSCZBXMFR-YMVVMYQSSA-N 1 1 486.035 4.466 1 0 JIAFMO CC(C)N1CCN(CCN2CC[NH+]([C@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026295877 563026025 /nfs/dbraw/zinc/02/60/25/563026025.db2.gz SWWJOJRZBIXCNX-AHWVRZQESA-N 1 1 468.592 4.305 1 0 JIAFMO C[N@@H+](CCO)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000028089196 563055615 /nfs/dbraw/zinc/05/56/15/563055615.db2.gz IZXOLASPDBAOGH-UHFFFAOYSA-N 1 1 473.360 4.317 1 0 JIAFMO N[C@H](C(=O)N1CCN(c2ccccc2C[NH2+]CCc2cccs2)CC1)c1ccc(Cl)cc1 ZINC000028456121 563064121 /nfs/dbraw/zinc/06/41/21/563064121.db2.gz XBNQSGNMSNMDCQ-DEOSSOPVSA-N 1 1 469.054 4.082 1 0 JIAFMO O=C([O-])[C@@H](CC1CCC1)[N@H+]1C[C@H](C[NH+]2CCC(c3cn4cccnc4n3)CC2)[C@@H](c2ccccc2)C1 ZINC000028523719 563066946 /nfs/dbraw/zinc/06/69/46/563066946.db2.gz NSCGBJOIKWLWMZ-ZWEKWIFMSA-N 1 1 487.648 4.268 1 0 JIAFMO C[C@@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1cccc(Cl)c1)C2=O ZINC000028884406 563084805 /nfs/dbraw/zinc/08/48/05/563084805.db2.gz JNUDETUORAXZRT-QGZVFWFLSA-N 1 1 453.970 4.131 1 0 JIAFMO O=C1NC(=Cc2ccc(C[NH+]3CCOCC3)cc2)C(=O)N1c1ccc(Oc2ccccc2)cc1 ZINC000028899261 563085957 /nfs/dbraw/zinc/08/59/57/563085957.db2.gz LQNWLKCBKLOFQL-BWAHOGKJSA-N 1 1 455.514 4.408 1 0 JIAFMO COCC[NH2+][C@H](C(=O)NCc1ccccc1)c1ccc2cc(C(=O)Nc3ccccc3N)sc2c1 ZINC000028976289 563090187 /nfs/dbraw/zinc/09/01/87/563090187.db2.gz RMWIMEUWXWFWAN-VWLOTQADSA-N 1 1 488.613 4.329 1 0 JIAFMO C[N@@H+](C[C@@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21)C1CCCCC1 ZINC000029406426 563102919 /nfs/dbraw/zinc/10/29/19/563102919.db2.gz ODSKHBXLHLMOTH-NRFANRHFSA-N 1 1 461.610 4.431 1 0 JIAFMO CCC[N@@H+](CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000034312228 563113128 /nfs/dbraw/zinc/11/31/28/563113128.db2.gz GTHAOZQJYKITBT-SFHVURJKSA-N 1 1 475.438 4.059 1 0 JIAFMO COc1cccc(C(=O)NN2c3ccccc3N=C(N3CC[NH+](C)CC3)c3cc(Cl)ccc32)c1 ZINC000036089360 563122015 /nfs/dbraw/zinc/12/20/15/563122015.db2.gz CHIWZHUPHKIHAQ-UHFFFAOYSA-N 1 1 475.980 4.471 1 0 JIAFMO O=C(Nc1ccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@@H+](Cc5ccccc5)[C@H]4C3)o2)cc1)C1CC1 ZINC000036338416 563126354 /nfs/dbraw/zinc/12/63/54/563126354.db2.gz UCWPAESBQKWZMV-GGAORHGYSA-N 1 1 480.572 4.344 1 0 JIAFMO Cn1c(SCCC[N@H+]2C[C@@H]3C[C@]3(c3ccc(C(F)(F)F)cc3)C2)nnc1-c1cncnc1 ZINC000036426647 563130114 /nfs/dbraw/zinc/13/01/14/563130114.db2.gz ZUBZEOWJXKKPSY-GHTZIAJQSA-N 1 1 460.529 4.047 1 0 JIAFMO COc1cccc2c(CCC[N@@H+](C3CCC3)[C@@H]3COc4c(F)ccc(C(N)=O)c4C3)c[nH]c21 ZINC000040413935 563141131 /nfs/dbraw/zinc/14/11/31/563141131.db2.gz RSLKSFZREXEPHC-SFHVURJKSA-N 1 1 451.542 4.205 1 0 in-vitro JIAFMO c1ccc(Oc2ncccc2-c2noc(CN3CCC[N@H+](C[C@@H]4COc5ccccc5O4)CC3)n2)cc1 ZINC000040424119 563142643 /nfs/dbraw/zinc/14/26/43/563142643.db2.gz YWALOGYVALOLTL-JOCHJYFZSA-N 1 1 499.571 4.272 1 0 JIAFMO CC(C)[N@@H+](CCc1ccc(Cl)c(Cl)c1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000040953446 563160244 /nfs/dbraw/zinc/16/02/44/563160244.db2.gz WOHKJBQMRNLVHV-SFHVURJKSA-N 1 1 475.438 4.058 1 0 JIAFMO O=C(C=C1CCN(C(=O)c2ccc(O)cc2)CC1)N[C@@H]1CC[N@@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000043016219 563164612 /nfs/dbraw/zinc/16/46/12/563164612.db2.gz AHNCPMUENNAKMN-AREMUKBSSA-N 1 1 487.575 4.238 1 0 JIAFMO Cc1ccc2c(c1)NC[C@@]21CC[N@H+](C[C@@H](O)C2CCN(c3ccnc(Cl)c3)CC2)C[C@@H]1C ZINC000045193029 563176556 /nfs/dbraw/zinc/17/65/56/563176556.db2.gz OXQMPLZLCYQPAL-YQIFXUADSA-N 1 1 455.046 4.326 1 0 JIAFMO CCN(CC)C(=O)c1ccc([C@]2(c3cccc(C(N)=O)c3)CCC[N@@H+](Cc3nccs3)C2)cc1 ZINC000045354116 563192096 /nfs/dbraw/zinc/19/20/96/563192096.db2.gz KUMWGYXMHZMCTE-MHZLTWQESA-N 1 1 476.646 4.306 1 0 JIAFMO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)NCc2ccccc2)cc1 ZINC000045496774 563195851 /nfs/dbraw/zinc/19/58/51/563195851.db2.gz PVPYGDJQVLVJGW-VWLOTQADSA-N 1 1 460.574 4.171 1 0 JIAFMO COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)NCc2ccccc2)cc1 ZINC000045496774 563195852 /nfs/dbraw/zinc/19/58/52/563195852.db2.gz PVPYGDJQVLVJGW-VWLOTQADSA-N 1 1 460.574 4.171 1 0 JIAFMO CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@H+](Cc2cncn2C)CC3)cc1 ZINC000049032080 563197915 /nfs/dbraw/zinc/19/79/15/563197915.db2.gz NEHBJWYHHPCAAH-UHFFFAOYSA-N 1 1 452.624 4.164 1 0 JIAFMO C[NH+]1CCN(c2cc3nccc(-c4cccc(NC(=O)c5cccc(C(F)(F)F)c5)c4)n3n2)CC1 ZINC000049113566 563202712 /nfs/dbraw/zinc/20/27/12/563202712.db2.gz IVFOMDILWVRNQN-UHFFFAOYSA-N 1 1 480.494 4.419 1 0 JIAFMO COc1cc(OC)c([C@@H]2CC[N@@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Br)cc2)n[nH]1 ZINC000058541328 563207122 /nfs/dbraw/zinc/20/71/22/563207122.db2.gz GVKFWTGEEUSASP-QAPCUYQASA-N 1 1 488.382 4.009 1 0 JIAFMO COc1cc(OC)c([C@@H]2CC[N@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Br)cc2)[nH]n1 ZINC000058541328 563207123 /nfs/dbraw/zinc/20/71/23/563207123.db2.gz GVKFWTGEEUSASP-QAPCUYQASA-N 1 1 488.382 4.009 1 0 JIAFMO COc1cc(OC)c([C@@H]2CC[N@@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Br)cc2)[nH]n1 ZINC000058541328 563207124 /nfs/dbraw/zinc/20/71/24/563207124.db2.gz GVKFWTGEEUSASP-QAPCUYQASA-N 1 1 488.382 4.009 1 0 JIAFMO COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@H]1c1cccs1 ZINC000020508064 523808963 /nfs/dbraw/zinc/80/89/63/523808963.db2.gz AQNDTCSNKXPALN-IZZNHLLZSA-N 1 1 489.641 4.020 1 0 JIAFMO CCc1cc(NC(=O)NC[C@H]2C[N@@H+](CCc3ccc(F)cc3)CCC2(C)C)cc(-c2nnnn2C)c1 ZINC000003948537 562930540 /nfs/dbraw/zinc/93/05/40/562930540.db2.gz JLDWJHQDXOHRRF-QFIPXVFZSA-N 1 1 493.631 4.291 1 0 JIAFMO CC[N@@H+]1CCC[C@H]1CNC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)oc2C)CC1 ZINC000004101079 562932437 /nfs/dbraw/zinc/93/24/37/562932437.db2.gz XIDPKWNHTMGYLI-NRFANRHFSA-N 1 1 489.458 4.225 3 0 JIAFMO CC[N@H+]1CCC[C@H]1CNC(=O)C1CCN(Cc2nc(-c3cccc(Br)c3)oc2C)CC1 ZINC000004101079 562932438 /nfs/dbraw/zinc/93/24/38/562932438.db2.gz XIDPKWNHTMGYLI-NRFANRHFSA-N 1 1 489.458 4.225 3 0 JIAFMO C[N@H+]1CCC[C@@H]1CCNC(=O)OC[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000006199158 562937173 /nfs/dbraw/zinc/93/71/73/562937173.db2.gz LCGHSPJRPTUKNI-NHCUHLMSSA-N 1 1 492.041 4.061 1 0 JIAFMO COc1ccccc1-c1ccnc(-n2ncc(C(=O)N[C@@H]3CCC[N@@H+](Cc4ccccc4)C3)c2C)n1 ZINC000011787290 562957661 /nfs/dbraw/zinc/95/76/61/562957661.db2.gz WTCXMPNRPYBJOR-JOCHJYFZSA-N 1 1 482.588 4.041 1 0 JIAFMO Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc([S@@](C)=[NH2+])c2)n1 ZINC000013527759 562971772 /nfs/dbraw/zinc/97/17/72/562971772.db2.gz PNJIHJHHPABIHF-XIFFEERXSA-N 1 1 493.614 4.117 1 0 JIAFMO O[C@H](COc1ccccc1[C@@H](O)CCc1ccccc1)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013529044 562972012 /nfs/dbraw/zinc/97/20/12/562972012.db2.gz NMNPPYXDZREMDV-BDYUSTAISA-N 1 1 464.581 4.054 1 0 JIAFMO O=C(C1=C[C@H](c2ccccc2)C[C@H](OCc2ccc(CO)cc2)O1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013634695 562979971 /nfs/dbraw/zinc/97/99/71/562979971.db2.gz ADYZRQHNPQJLDQ-MFMCTBQISA-N 1 1 498.623 4.454 3 0 JIAFMO CCCN(c1[nH+]cccc1CC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013801186 562994044 /nfs/dbraw/zinc/99/40/44/562994044.db2.gz OSTKGEORQXGWEV-UHFFFAOYSA-N 1 1 483.638 4.018 1 0 JIAFMO CC(=O)Nc1ccc(CN(C)C2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000013802485 562994450 /nfs/dbraw/zinc/99/44/50/562994450.db2.gz LRNNTEHAIWGXNI-UHFFFAOYSA-N 1 1 485.636 4.236 1 0 JIAFMO CC(=O)Nc1ccc(C[N@@H+](C)C2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000013802485 562994451 /nfs/dbraw/zinc/99/44/51/562994451.db2.gz LRNNTEHAIWGXNI-UHFFFAOYSA-N 1 1 485.636 4.236 1 0 JIAFMO CC(=O)Nc1ccc(C[N@H+](C)C2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000013802485 562994452 /nfs/dbraw/zinc/99/44/52/562994452.db2.gz LRNNTEHAIWGXNI-UHFFFAOYSA-N 1 1 485.636 4.236 1 0 JIAFMO COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5nccc(Cl)c5sc4c3=O)C[C@@H]21 ZINC000013807907 562995500 /nfs/dbraw/zinc/99/55/00/562995500.db2.gz FAVICDMVFZAKMY-XJKSGUPXSA-N 1 1 482.993 4.036 1 0 JIAFMO C[C@H](C(=O)[O-])[N@H+]1C[C@H](C[NH+]2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1 ZINC000013819424 562997223 /nfs/dbraw/zinc/99/72/23/562997223.db2.gz ZTXWLTCCHFRZOL-ZSQFBXSQSA-N 1 1 450.623 4.025 1 0 JIAFMO NC(=O)CN1CC[NH+]([C@@H](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)CC1 ZINC000022926950 563017794 /nfs/dbraw/zinc/01/77/94/563017794.db2.gz SQNYJTSIWKBHBD-FQEVSTJZSA-N 1 1 489.460 4.085 1 0 JIAFMO C[C@H](C[NH+]1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1F ZINC000022931001 563018410 /nfs/dbraw/zinc/01/84/10/563018410.db2.gz HXRYYKGJFXZVSL-TZIWHRDSSA-N 1 1 464.564 4.190 1 0 JIAFMO COc1cc2[nH+]c(N(C)CCCCCCCCN(C)C(=O)c3ccco3)nc(N)c2cc1OC ZINC000027629204 563047530 /nfs/dbraw/zinc/04/75/30/563047530.db2.gz HWFZBVSMEVGCOF-UHFFFAOYSA-N 1 1 469.586 4.371 1 0 JIAFMO CC(=O)N1CC[NH+](Cc2ccc(/C=C3\NC(=O)N(c4ccc(Oc5ccccc5)cc4)C3=O)cc2)CC1 ZINC000028899269 563085909 /nfs/dbraw/zinc/08/59/09/563085909.db2.gz BEMBVNQBJNMZQM-DIBXZPPDSA-N 1 1 496.567 4.240 1 0 JIAFMO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@H+](C)C[C@@H](O)c3ccccc3)sc21 ZINC000028901292 563086139 /nfs/dbraw/zinc/08/61/39/563086139.db2.gz ROOZBWRQVMVZNG-HSZRJFAPSA-N 1 1 496.032 4.349 1 0 JIAFMO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@@H+](C)C[C@@H](O)c3ccccc3)sc21 ZINC000028901292 563086140 /nfs/dbraw/zinc/08/61/40/563086140.db2.gz ROOZBWRQVMVZNG-HSZRJFAPSA-N 1 1 496.032 4.349 1 0 JIAFMO O=C(NCC[N@@H+]1CC[C@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)[C@@H](CO)c1ccccc1 ZINC000029555777 563106623 /nfs/dbraw/zinc/10/66/23/563106623.db2.gz RLCYPHLASNMAGQ-OBDYRVMHSA-N 1 1 477.555 4.167 1 0 JIAFMO O=C(NCC[N@H+]1CC[C@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)[C@@H](CO)c1ccccc1 ZINC000029555777 563106624 /nfs/dbraw/zinc/10/66/24/563106624.db2.gz RLCYPHLASNMAGQ-OBDYRVMHSA-N 1 1 477.555 4.167 1 0 JIAFMO O=C1NCCc2cc(F)c3c(c21)C[C@@H]([N@@H+](CCCc1c[nH]c2ccc(F)cc12)CC1CC1)CO3 ZINC000034841910 563116808 /nfs/dbraw/zinc/11/68/08/563116808.db2.gz SBPGNMNSCJJZOE-HXUWFJFHSA-N 1 1 465.544 4.380 1 0 JIAFMO O=C(Nc1cccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@@H+](Cc5ccccc5)[C@H]4C3)o2)c1)C1CC1 ZINC000036338408 563126379 /nfs/dbraw/zinc/12/63/79/563126379.db2.gz OYPWCLNPRFBHLF-GGAORHGYSA-N 1 1 480.572 4.344 1 0 JIAFMO CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(C6=CC7=CC=C[NH2+][C@@H]7C=C6)ccc54)nc32)CC1 ZINC000040410932 563140663 /nfs/dbraw/zinc/14/06/63/563140663.db2.gz UPNHQTMDJHFYBK-JOCHJYFZSA-N 1 1 461.573 4.223 1 0 JIAFMO O=C1C[C@H](c2ccccc2C(F)(F)F)C(=O)N1CC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000040423523 563142393 /nfs/dbraw/zinc/14/23/93/563142393.db2.gz FPKSWIKAFJYFNS-LJQANCHMSA-N 1 1 499.455 4.389 1 0 JIAFMO OC[C@@]1(CCCCc2ccccc2)C[C@@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H](O5)[C@@H]1O ZINC000040620048 563146962 /nfs/dbraw/zinc/14/69/62/563146962.db2.gz SKIDMCPEQHYTLO-FTCFYWFHSA-N 1 1 489.656 4.204 1 0 JIAFMO CCC[N@@H+](CCN1CCN(c2cccc(Cl)c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1 ZINC000040879460 563152760 /nfs/dbraw/zinc/15/27/60/563152760.db2.gz MTSRJJUOIYINNP-INIZCTEOSA-N 1 1 468.498 4.424 1 0 in-vivo JIAFMO CCOC(=O)C[C@@H]1C[C@@H](n2cc(-c3ccccc3)c3c2nc[nH+]c3N)CN1C(=O)OC(C)(C)C ZINC000040891880 563153161 /nfs/dbraw/zinc/15/31/61/563153161.db2.gz DNCXGWCKTFMSJI-ZWKOTPCHSA-N 1 1 465.554 4.184 1 0 JIAFMO CCC[N@@H+](Cc1ccccc1Br)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040915653 563155453 /nfs/dbraw/zinc/15/54/53/563155453.db2.gz GVOOWHRYAVMNOF-OAQYLSRUSA-N 1 1 465.342 4.119 1 0 JIAFMO O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1ccc(F)c(OCCC[NH+]2CCOCC2)c1 ZINC000043067062 563166061 /nfs/dbraw/zinc/16/60/61/563166061.db2.gz JNMILDAGOLDPDF-UHFFFAOYSA-N 1 1 456.436 4.007 1 0 JIAFMO COc1ccc(/C=C/C(=O)N2CCc3cc4nccc(N5CC[N@H+]6CCC[C@H]6C5)c4cc32)cc1 ZINC000045168724 563173816 /nfs/dbraw/zinc/17/38/16/563173816.db2.gz APTKQQCKEADZNM-OUZREKFBSA-N 1 1 454.574 4.130 1 0 JIAFMO Cc1ccc2c(c1)NC[C@]21CC[N@H+](C[C@@H](O)C2CCN(c3ccnc(Cl)c3)CC2)C[C@@H]1C ZINC000045193032 563176497 /nfs/dbraw/zinc/17/64/97/563176497.db2.gz OXQMPLZLCYQPAL-LNXUECGXSA-N 1 1 455.046 4.326 1 0 JIAFMO c1ccc(Oc2ncccc2-c2noc(CN3CCC[N@H+](C[C@H]4COc5ccccc5O4)CC3)n2)cc1 ZINC000058660852 563208634 /nfs/dbraw/zinc/20/86/34/563208634.db2.gz YWALOGYVALOLTL-QFIPXVFZSA-N 1 1 499.571 4.272 1 0 JIAFMO COc1cccc(NC(=O)Nc2ccc3cc(C(=O)N[C@H]4C[NH+]5CCC4CC5)sc3c2)c1 ZINC000003938429 562930220 /nfs/dbraw/zinc/93/02/20/562930220.db2.gz YTFKYVRHCVUFIO-FQEVSTJZSA-N 1 1 450.564 4.378 1 0 JIAFMO CC(C)[C@@H](NC(=O)c1ccccn1)c1nnc2n1CC[N@H+](Cc1ccc3ccccc3c1)CC2 ZINC000012025958 562958601 /nfs/dbraw/zinc/95/86/01/562958601.db2.gz LAKUFKQAHLLOCT-RUZDIDTESA-N 1 1 454.578 4.012 1 0 JIAFMO COC(=O)[C@H]1CCCCN1Cc1ccc2c(c1)C[N@@H+](Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 ZINC000012047443 562958897 /nfs/dbraw/zinc/95/88/97/562958897.db2.gz UTCBABJKXWRBCA-XMMPIXPASA-N 1 1 478.568 4.138 1 0 JIAFMO COC(=O)[C@H]1CCCCN1Cc1ccc2c(c1)C[N@H+](Cc1c[nH]nc1-c1ccc(F)cc1)CCO2 ZINC000012047443 562958898 /nfs/dbraw/zinc/95/88/98/562958898.db2.gz UTCBABJKXWRBCA-XMMPIXPASA-N 1 1 478.568 4.138 1 0 JIAFMO COc1cccc2c3c(ccn([C@H](c4ccccc4)c4ccccn4)c3=O)n(CC[NH+]3CCOCC3)c21 ZINC000013519863 562970715 /nfs/dbraw/zinc/97/07/15/562970715.db2.gz PFZTUPUICUYCOT-MUUNZHRXSA-N 1 1 494.595 4.330 1 0 JIAFMO CC(C)(CCCCOCCc1ccccc1N)C[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21 ZINC000013524245 562971219 /nfs/dbraw/zinc/97/12/19/562971219.db2.gz RXYUHDPRDUNKDF-UHFFFAOYSA-N 1 1 457.640 4.465 1 0 JIAFMO COc1ccc(S(=O)(=O)N2CC=C(c3ccc4[nH]cc(C[C@H]5CCC[N@H+]5C)c4c3)CC2)cc1 ZINC000013553505 562973324 /nfs/dbraw/zinc/97/33/24/562973324.db2.gz DCJJVODWUIJFPH-JOCHJYFZSA-N 1 1 465.619 4.291 1 0 JIAFMO COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@@H+](CCCOc3ccc(Cl)cc3)C1)CC2 ZINC000013558935 562974598 /nfs/dbraw/zinc/97/45/98/562974598.db2.gz YHBHVSCXVWRPKD-FQEVSTJZSA-N 1 1 458.986 4.289 1 0 JIAFMO CCCOc1ccc(OCCC[N@H+]2CCC[C@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1 ZINC000013558941 562974630 /nfs/dbraw/zinc/97/46/30/562974630.db2.gz FOQDBYFSJXIQSE-QFIPXVFZSA-N 1 1 482.621 4.424 1 0 JIAFMO Cc1nc([C@@H]2Cc3ccccc3CN2C(=O)[C@@H]([NH3+])Cc2ccc(O)cc2)[nH]c1-c1ccccc1 ZINC000013583514 562976141 /nfs/dbraw/zinc/97/61/41/562976141.db2.gz PHZQHCMEUDDSTI-DQEYMECFSA-N 1 1 452.558 4.287 1 0 JIAFMO Cc1cc([C@@H]2SCC(=O)N2CCC[N@H+](C)CCOc2ccc3c(c2)OCO3)c(C)c(C)c1O ZINC000013799738 562993795 /nfs/dbraw/zinc/99/37/95/562993795.db2.gz VBGBXTLGNDFJCA-VWLOTQADSA-N 1 1 472.607 4.021 1 0 JIAFMO C[N@H+]1CCC[C@@H]1CCNC(=O)OC[C@@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000014166823 563005553 /nfs/dbraw/zinc/00/55/53/563005553.db2.gz LCGHSPJRPTUKNI-RTWAWAEBSA-N 1 1 492.041 4.061 1 0 JIAFMO CC[N@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)/C(=C\c1ccc(OC)c(OC)c1)S2 ZINC000015880069 563011718 /nfs/dbraw/zinc/01/17/18/563011718.db2.gz ODQFTQVHXBQHCJ-ZMPUUUETSA-N 1 1 467.591 4.003 3 0 JIAFMO COc1cc2c(cc1OC)CN([C@H]1CCC[N@@H+](CCCOc3ccc4c(c3)CCC4)C1)CC2 ZINC000022930509 563018064 /nfs/dbraw/zinc/01/80/64/563018064.db2.gz QRGOGDUIZWEWIP-VWLOTQADSA-N 1 1 450.623 4.484 1 0 JIAFMO C[C@@H]1CN(c2nsc3ccccc32)CC[N@H+]1CCCCN1C(=O)CC2(CCCC2)CC1=O ZINC000027194588 563041166 /nfs/dbraw/zinc/04/11/66/563041166.db2.gz CHQUPBFWSFLZTG-LJQANCHMSA-N 1 1 454.640 4.296 1 0 JIAFMO C[C@@H]1C[N@@H+](CCCCN2C(=O)CC3(CCCC3)CC2=O)CCN1c1nsc2ccccc21 ZINC000027199892 563041385 /nfs/dbraw/zinc/04/13/85/563041385.db2.gz GSTHIQFQEPJTJH-LJQANCHMSA-N 1 1 454.640 4.296 1 0 JIAFMO CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H]1CCN(C(=O)N(C)[C@H]2CC[N@@H+](C)C2)C1 ZINC000028131852 563057315 /nfs/dbraw/zinc/05/73/15/563057315.db2.gz GMHSPIYMTPCTQP-XZOQPEGZSA-N 1 1 488.554 4.275 1 0 JIAFMO O=S(=O)(NCCCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1 ZINC000028522905 563066622 /nfs/dbraw/zinc/06/66/22/563066622.db2.gz FGJYYZXNIMNFLL-UHFFFAOYSA-N 1 1 460.402 4.013 1 0 JIAFMO COc1ccc(Cl)c(Nc2ncnc3cc(OCCC[NH+]4CCOCC4)cc(OC(C)C)c32)n1 ZINC000028564459 563069127 /nfs/dbraw/zinc/06/91/27/563069127.db2.gz DZLCDWGLXVOROW-UHFFFAOYSA-N 1 1 487.988 4.319 1 0 JIAFMO Cc1cc(-c2ccc3c(c2)CC[N@@H+](CCCSc2nnc(-c4ccncc4)n2C)CC3)no1 ZINC000028712469 563077080 /nfs/dbraw/zinc/07/70/80/563077080.db2.gz PYDCBKVOIWIWLP-UHFFFAOYSA-N 1 1 460.607 4.424 1 0 JIAFMO C(=C/c1ccccc1)\C[NH+]1CCN([C@@H](c2nnnn2Cc2ccccc2)c2ccccc2)CC1 ZINC000035902504 563121083 /nfs/dbraw/zinc/12/10/83/563121083.db2.gz LXXCNTVQMRXKFE-UDKPXMKSSA-N 1 1 450.590 4.142 3 0 JIAFMO CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@H]1CCN(C(=O)N(C)[C@H]2CC[N@@H+](C)C2)C1 ZINC000036351489 563126871 /nfs/dbraw/zinc/12/68/71/563126871.db2.gz GMHSPIYMTPCTQP-GOTSBHOMSA-N 1 1 488.554 4.275 1 0 JIAFMO CCNC(=O)c1cc2c(nc(N)nc2-c2cc(O[C@H]3CC[N@@H+](CC)C3)c(Cl)cc2Cl)s1 ZINC000036487436 563130602 /nfs/dbraw/zinc/13/06/02/563130602.db2.gz MAAXOLHHGIZKTM-NSHDSACASA-N 1 1 480.421 4.470 1 0 JIAFMO C[C@@H]1C[C@]2(CC[N@H+]1[C@@H]1CCCC[C@]1(O)c1cccc(F)c1)C(=O)NC[C@H]2c1ccc(F)cc1 ZINC000038147509 563131810 /nfs/dbraw/zinc/13/18/10/563131810.db2.gz FEJOUUANXZMYSD-ABVCCFLLSA-N 1 1 454.561 4.479 1 0 JIAFMO Cc1cc(NC(=O)CN2CC[NH+](C)CC2)c2cc(NC(=O)Nc3ccc(Cl)cc3)ccc2n1 ZINC000040395032 563139039 /nfs/dbraw/zinc/13/90/39/563139039.db2.gz NMKYEOUHRCBONQ-UHFFFAOYSA-N 1 1 466.973 4.027 1 0 JIAFMO CCOC(=O)N1CCC(C)(Sc2nc3cc(Cl)c(N4CC[NH+](CC)CC4)cc3[nH]2)CC1 ZINC000040877505 563152543 /nfs/dbraw/zinc/15/25/43/563152543.db2.gz ZUPHLBSFYJTEQV-UHFFFAOYSA-N 1 1 466.051 4.461 1 0 JIAFMO CCOC(=O)N1CCC(C)(Sc2nc3cc(N4CC[NH+](CC)CC4)c(Cl)cc3[nH]2)CC1 ZINC000040877505 563152544 /nfs/dbraw/zinc/15/25/44/563152544.db2.gz ZUPHLBSFYJTEQV-UHFFFAOYSA-N 1 1 466.051 4.461 1 0 JIAFMO CN(CCC[N@@H+](C)Cc1ccc(-c2nn[nH]n2)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1 ZINC000040933721 563156960 /nfs/dbraw/zinc/15/69/60/563156960.db2.gz HANMVYCPBCNRMX-UHFFFAOYSA-N 1 1 485.592 4.051 1 0 JIAFMO CCCN(CCC)C(=O)Cc1c(-c2ccc(OC(=O)C[NH3+])cc2)nc2c(Cl)cc(Cl)cn12 ZINC000040940015 563158862 /nfs/dbraw/zinc/15/88/62/563158862.db2.gz QCGZWEYQCXTNCA-UHFFFAOYSA-N 1 1 477.392 4.363 1 0 JIAFMO C[C@@H](C[NH+]1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)c1ccc(Cl)cc1 ZINC000040954796 563160608 /nfs/dbraw/zinc/16/06/08/563160608.db2.gz BSGGZEUVJPHPOY-AWEZNQCLSA-N 1 1 491.817 4.201 1 0 JIAFMO Cc1noc(-c2ccccc2)c1C[N@@H+]1CCC[C@@]2(CC(C(=O)NCc3cccc(F)c3F)=NO2)C1 ZINC000045192428 563176260 /nfs/dbraw/zinc/17/62/60/563176260.db2.gz UFEVMHXUQQRHAP-AREMUKBSSA-N 1 1 480.515 4.356 1 0 JIAFMO Cc1noc(-c2ccccc2)c1C[N@H+]1CCC[C@@]2(CC(C(=O)NCc3cccc(F)c3F)=NO2)C1 ZINC000045192428 563176261 /nfs/dbraw/zinc/17/62/61/563176261.db2.gz UFEVMHXUQQRHAP-AREMUKBSSA-N 1 1 480.515 4.356 1 0 JIAFMO COc1cccc([C@]2(C)CC[N@@H+](C[C@@H](NC(=O)[C@@]3(C)Cc4ccc(O)cc4CN3)C(C)C)C[C@@H]2C)c1 ZINC000045316426 563187536 /nfs/dbraw/zinc/18/75/36/563187536.db2.gz HNHYIRHXMLIHPZ-CVPYSTOQSA-N 1 1 493.692 4.246 1 0 JIAFMO COc1cc(OC)c([C@@H]2CC[N@@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2Br)n[nH]1 ZINC000058563611 563207292 /nfs/dbraw/zinc/20/72/92/563207292.db2.gz OLZKKYVFRNLIHH-KDOFPFPSSA-N 1 1 488.382 4.009 1 0 JIAFMO COc1cc(OC)c([C@@H]2CC[N@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2Br)[nH]n1 ZINC000058563611 563207293 /nfs/dbraw/zinc/20/72/93/563207293.db2.gz OLZKKYVFRNLIHH-KDOFPFPSSA-N 1 1 488.382 4.009 1 0 JIAFMO COc1cc(OC)c([C@@H]2CC[N@@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2Br)[nH]n1 ZINC000058563611 563207294 /nfs/dbraw/zinc/20/72/94/563207294.db2.gz OLZKKYVFRNLIHH-KDOFPFPSSA-N 1 1 488.382 4.009 1 0 JIAFMO COc1cc(CCC(=O)O[C@@H]2[C@@H](OC(C)=O)[C@@H]3C[C@@H](C)C[C@]45[C@@H]3CCC[N@H+]4CCC[C@H]25)ccc1O ZINC000095913400 560056816 /nfs/dbraw/zinc/05/68/16/560056816.db2.gz RRMQRYDHWSWYHI-VXNSJDDXSA-N 1 1 485.621 4.097 1 0 biogenic,in-vitro JIAFMO CCCC[N@@H+](CC)CCNC(=O)C1CCN(c2nnc(C)c3c(C)n(-c4ccc(C)cc4)nc32)CC1 ZINC000008594124 562943531 /nfs/dbraw/zinc/94/35/31/562943531.db2.gz FNFAPYMTLSQYQB-UHFFFAOYSA-N 1 1 491.684 4.195 1 0 JIAFMO CN(C)c1cccc(C(=O)N2CCOc3ccc(C[N@H+](C)Cc4cc(C5CC5)n[nH]4)cc3C2)c1 ZINC000012079493 562959208 /nfs/dbraw/zinc/95/92/08/562959208.db2.gz BTHBEUHEVMTWIG-UHFFFAOYSA-N 1 1 459.594 4.020 1 0 JIAFMO CN(C)c1cccc(C(=O)N2CCOc3ccc(C[N@@H+](C)Cc4cc(C5CC5)n[nH]4)cc3C2)c1 ZINC000012079493 562959209 /nfs/dbraw/zinc/95/92/09/562959209.db2.gz BTHBEUHEVMTWIG-UHFFFAOYSA-N 1 1 459.594 4.020 1 0 JIAFMO CC[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CC[N@H+]1CCCNC(=O)Nc1cccc(C(C)=O)c1 ZINC000013443656 562963847 /nfs/dbraw/zinc/96/38/47/562963847.db2.gz UEKNCACYTQCRSI-RCXJIHSJSA-N 1 1 451.611 4.495 1 0 in-vitro JIAFMO CNC(=O)Cn1c2ccccc2c2c1C[N@@H+](CCCC[C@]13CCCc4cccc(c41)NC3=O)CC2 ZINC000013473739 562966382 /nfs/dbraw/zinc/96/63/82/562966382.db2.gz WTHVGNDEIMLIHE-LJAQVGFWSA-N 1 1 470.617 4.142 1 0 JIAFMO CNC(=O)Cn1c2ccccc2c2c1C[N@H+](CCCC[C@]13CCCc4cccc(c41)NC3=O)CC2 ZINC000013473739 562966383 /nfs/dbraw/zinc/96/63/83/562966383.db2.gz WTHVGNDEIMLIHE-LJAQVGFWSA-N 1 1 470.617 4.142 1 0 JIAFMO Oc1ccc2c3c1O[C@H]1c4ncc(CNc5ccccc5)cc4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000013487526 562967834 /nfs/dbraw/zinc/96/78/34/562967834.db2.gz JYIWFCDCZGICHX-QVDUQQMDSA-N 1 1 481.596 4.098 1 0 JIAFMO Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)n(-c2cccc([S@](C)=[NH2+])c2)n1 ZINC000013527762 562971762 /nfs/dbraw/zinc/97/17/62/562971762.db2.gz PNJIHJHHPABIHF-MGBGTMOVSA-N 1 1 493.614 4.117 1 0 JIAFMO COc1c(C(=O)N[C@@H]2CC[N@@H+](Cc3ccccc3)C2)cc(I)c2ccccc21 ZINC000013553242 562973219 /nfs/dbraw/zinc/97/32/19/562973219.db2.gz MNUMQOWSJLDQOS-QGZVFWFLSA-N 1 1 486.353 4.457 1 0 JIAFMO Oc1ccc2c3c1O[C@H]1c4c(c5c(n4CC4CC4)CCCC5)C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000013586583 562976746 /nfs/dbraw/zinc/97/67/46/562976746.db2.gz AKTDXAZSQRKUBF-QVDUQQMDSA-N 1 1 472.629 4.182 1 0 JIAFMO CC[N@H+]1CCC[C@H]1CNC(=O)c1cccc(CN2CCN(c3ccccc3OC(C)C)CC2)c1 ZINC000013779662 562991591 /nfs/dbraw/zinc/99/15/91/562991591.db2.gz GSFRIQFLKZOXIJ-VWLOTQADSA-N 1 1 464.654 4.010 1 0 JIAFMO C[N@@H+](CCCN1C(=O)CS[C@H]1c1ccc(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OCO2 ZINC000013799731 562993765 /nfs/dbraw/zinc/99/37/65/562993765.db2.gz UPSTUJUEBPRYHQ-VWLOTQADSA-N 1 1 486.634 4.393 1 0 JIAFMO COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5nc(Cl)ccc5sc4c3=O)C[C@@H]21 ZINC000013807903 562995497 /nfs/dbraw/zinc/99/54/97/562995497.db2.gz ZOPKBIOPCYSQDL-XJKSGUPXSA-N 1 1 482.993 4.036 1 0 JIAFMO 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486.587 4.434 1 0 JIAFMO CC[C@](C)(CC[NH+]1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1 ZINC000043206246 563168755 /nfs/dbraw/zinc/16/87/55/563168755.db2.gz FWHNGUFKFXDMER-MUUNZHRXSA-N 1 1 467.654 4.338 1 0 in-vitro JIAFMO O=S(=O)(NCCN1CCCC1)c1cccc(-c2cccc(C[NH2+]Cc3ccc(F)cc3)c2)c1 ZINC000045302367 563186321 /nfs/dbraw/zinc/18/63/21/563186321.db2.gz IXQZMCBZKYMBHC-UHFFFAOYSA-N 1 1 467.610 4.157 1 0 JIAFMO COc1ccc(C[NH2+]Cc2ccccc2)cc1-c1ccc(S(=O)(=O)NCCN2CCCC2)c(C)c1 ZINC000045303011 563187016 /nfs/dbraw/zinc/18/70/16/563187016.db2.gz AYEHWZRKFFNPEZ-UHFFFAOYSA-N 1 1 493.673 4.335 1 0 JIAFMO C[C@H]1CCCC[N@H+]1CCCNc1ncc(C(=O)NCc2ccccc2)c(NC2CCCC2)n1 ZINC000045368854 563193535 /nfs/dbraw/zinc/19/35/35/563193535.db2.gz SCLSFPNHIFVIDL-FQEVSTJZSA-N 1 1 450.631 4.438 1 0 JIAFMO COc1c(C(=O)NCC[NH+]2CCN(c3ccccc3C)CC2)cc(Br)c2ccccc21 ZINC000053044984 563204974 /nfs/dbraw/zinc/20/49/74/563204974.db2.gz ZIVBQUNYSGOUKO-UHFFFAOYSA-N 1 1 482.422 4.471 1 0 JIAFMO 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CC(C)OCCC[N@@H+](C)C1CCN(S(=O)(=O)c2ccc(-c3cc(C(F)(F)F)no3)s2)CC1 ZINC000015936504 563012113 /nfs/dbraw/zinc/01/21/13/563012113.db2.gz LBPBNPOAXMEMQD-UHFFFAOYSA-N 1 1 495.589 4.322 3 0 JIAFMO CC(C)[C@@H](C[N@@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC[C@H]1Cc2ccc(O)cc2CN1 ZINC000022930272 563018088 /nfs/dbraw/zinc/01/80/88/563018088.db2.gz LJPJZWBRUZUDAA-BZPPDAAYSA-N 1 1 451.655 4.026 1 0 JIAFMO CC(C)[C@@H](C[N@H+]1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC[C@H]1Cc2ccc(O)cc2CN1 ZINC000022930272 563018089 /nfs/dbraw/zinc/01/80/89/563018089.db2.gz LJPJZWBRUZUDAA-BZPPDAAYSA-N 1 1 451.655 4.026 1 0 JIAFMO COc1ccc(OCCC[N@H+]2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3)C2)cc1OC ZINC000022930489 563018193 /nfs/dbraw/zinc/01/81/93/563018193.db2.gz IZTIJQDBLLGYFY-JOCHJYFZSA-N 1 1 470.610 4.013 1 0 JIAFMO O[C@H](COc1cccc2cnccc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022934108 563018675 /nfs/dbraw/zinc/01/86/75/563018675.db2.gz VTMYSQYPVDIAEB-SANMLTNESA-N 1 1 453.586 4.382 1 0 JIAFMO O[C@@H](COc1cccc2cnccc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022934104 563018711 /nfs/dbraw/zinc/01/87/11/563018711.db2.gz VTMYSQYPVDIAEB-AREMUKBSSA-N 1 1 453.586 4.382 1 0 JIAFMO CCc1c(C(=O)N[C@H]2C(C)(C)[C@@H]3CC[C@@]2(C)C3)c2cccc(OC)c2n1CC[NH+]1CCOCC1 ZINC000026188487 563024203 /nfs/dbraw/zinc/02/42/03/563024203.db2.gz KLYCJMRYFUFNJU-QARQZZDGSA-N 1 1 467.654 4.489 1 0 JIAFMO CCN1CCN(CCN2CC[NH+]([C@H]3C[C@@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026667662 563033139 /nfs/dbraw/zinc/03/31/39/563033139.db2.gz SFPIUNVSVANBEJ-ZCYQVOJMSA-N 1 1 471.020 4.431 1 0 JIAFMO CCC[N@H+](CCCOCCOCCc1ccccc1)CCc1ccc(O)c2[nH]c(=O)sc21 ZINC000026967072 563038215 /nfs/dbraw/zinc/03/82/15/563038215.db2.gz JMHOITCKDLKXGN-UHFFFAOYSA-N 1 1 458.624 4.216 1 0 JIAFMO CCC[N@@H+](CCCOCCOCCc1ccccc1)CCc1ccc(O)c2[nH]c(=O)sc21 ZINC000026967072 563038216 /nfs/dbraw/zinc/03/82/16/563038216.db2.gz JMHOITCKDLKXGN-UHFFFAOYSA-N 1 1 458.624 4.216 1 0 JIAFMO COc1cncc(/C=C/C(=O)NCCCC[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)c1 ZINC000027707066 563049639 /nfs/dbraw/zinc/04/96/39/563049639.db2.gz JGSINKVOXADLIY-CCEZHUSRSA-N 1 1 484.644 4.407 1 0 JIAFMO CCOC(=O)C[C@H]1C[C@H](n2cc(-c3ccccc3)c3c2nc[nH+]c3N)CN1C(=O)OC(C)(C)C ZINC000027986583 563053830 /nfs/dbraw/zinc/05/38/30/563053830.db2.gz DNCXGWCKTFMSJI-MSOLQXFVSA-N 1 1 465.554 4.184 1 0 JIAFMO Cc1nc2cc(OCCC[NH+]3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1 ZINC000028014923 563054948 /nfs/dbraw/zinc/05/49/48/563054948.db2.gz FHSBFZVDCLCKIX-UHFFFAOYSA-N 1 1 452.624 4.247 1 0 JIAFMO Nc1cc(NC[C@H]2CCC[N@@H+]2Cc2c(Cl)cccc2Cl)nc2nc(-c3ccco3)nn21 ZINC000028383667 563063132 /nfs/dbraw/zinc/06/31/32/563063132.db2.gz BHROYYXQCPDHFX-CYBMUJFWSA-N 1 1 458.353 4.350 1 0 JIAFMO Nc1cc(NC[C@H]2CCC[N@H+]2Cc2c(Cl)cccc2Cl)nc2nc(-c3ccco3)nn21 ZINC000028383667 563063133 /nfs/dbraw/zinc/06/31/33/563063133.db2.gz BHROYYXQCPDHFX-CYBMUJFWSA-N 1 1 458.353 4.350 1 0 JIAFMO Cc1nc2c3ccccc3[nH]c2c(=O)n1CC[NH+]1CCN(c2ccc(Cl)c(Cl)c2)CC1 ZINC000028604191 563071538 /nfs/dbraw/zinc/07/15/38/563071538.db2.gz IZXNMSMOJJZRBE-UHFFFAOYSA-N 1 1 456.377 4.315 1 0 JIAFMO CN1CCN([C@@H](CN2CC[NH+](CCc3ccc4ccccc4c3)CC2)c2ccc(F)cc2)CC1 ZINC000028646126 563073351 /nfs/dbraw/zinc/07/33/51/563073351.db2.gz LEKKRGFWNRBEDN-LJAQVGFWSA-N 1 1 460.641 4.128 1 0 JIAFMO CCc1nc2c(ccc3c2CC[N@@H+](CCCSc2nnc(-c4ocnc4C)n2C)CC3)o1 ZINC000029127322 563095722 /nfs/dbraw/zinc/09/57/22/563095722.db2.gz FRHJULSNWZOUMW-UHFFFAOYSA-N 1 1 452.584 4.065 1 0 JIAFMO Cc1nc2ccc3c(c2s1)CC[N@@H+](CCCSc1nnc(-c2ocnc2C)n1C)CC3 ZINC000029127443 563095737 /nfs/dbraw/zinc/09/57/37/563095737.db2.gz IMFZWBPHAPCFAZ-UHFFFAOYSA-N 1 1 454.625 4.280 1 0 JIAFMO O=c1cc(-c2ccccc2)oc2ccc(OCCCCCC[N@@H+]3CCN[C@H](CCO)C3)cc12 ZINC000029321658 563100214 /nfs/dbraw/zinc/10/02/14/563100214.db2.gz AMGPQKPUEYAJPL-JOCHJYFZSA-N 1 1 450.579 4.055 1 0 JIAFMO O=c1cc(-c2ccccc2)oc2ccc(OCCCCCC[N@H+]3CCN[C@H](CCO)C3)cc12 ZINC000029321658 563100216 /nfs/dbraw/zinc/10/02/16/563100216.db2.gz AMGPQKPUEYAJPL-JOCHJYFZSA-N 1 1 450.579 4.055 1 0 JIAFMO O=C(NCC[N@@H+]1CC[C@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)[C@H](CO)c1ccccc1 ZINC000029555773 563106665 /nfs/dbraw/zinc/10/66/65/563106665.db2.gz RLCYPHLASNMAGQ-SLQPCKNISA-N 1 1 477.555 4.167 1 0 JIAFMO O=C(NCC[N@H+]1CC[C@H]2[C@H](C1)c1cc(F)ccc1N2c1ccc(F)cc1)[C@H](CO)c1ccccc1 ZINC000029555773 563106667 /nfs/dbraw/zinc/10/66/67/563106667.db2.gz RLCYPHLASNMAGQ-SLQPCKNISA-N 1 1 477.555 4.167 1 0 JIAFMO COc1cccc2c(CCC[N@@H+](C3CCC3)[C@H]3COc4c(F)ccc(C(N)=O)c4C3)c[nH]c21 ZINC000040413932 563141120 /nfs/dbraw/zinc/14/11/20/563141120.db2.gz RSLKSFZREXEPHC-GOSISDBHSA-N 1 1 451.542 4.205 1 0 in-vitro JIAFMO Cc1ccc2c3c1c1c(n3CCC2)[C@@H]2Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]42[C@@]3(O)C1 ZINC000040847738 563149440 /nfs/dbraw/zinc/14/94/40/563149440.db2.gz JFLCCYSKKSFPTN-RYCXQYRLSA-N 1 1 468.597 4.301 1 0 JIAFMO O=C(Nc1cccc(OCCC[NH+]2CCOCC2)c1)[C@@H](O)CCC12CC3CC(CC(C3)C1)C2 ZINC000040862765 563150458 /nfs/dbraw/zinc/15/04/58/563150458.db2.gz INXJPZPEHSBOAH-IXDSBMHWSA-N 1 1 456.627 4.084 1 0 JIAFMO O=S(=O)(NCCN1CCCC1)c1cccc(-c2cccc(C[NH2+]Cc3ccsc3)c2)c1 ZINC000045228172 563180321 /nfs/dbraw/zinc/18/03/21/563180321.db2.gz FONFSUGMSNXZGM-UHFFFAOYSA-N 1 1 455.649 4.079 1 0 JIAFMO CC(C)CNc1nc(NCCC[N@H+]2CCCC[C@@H]2C)ncc1C(=O)NCCc1ccccc1 ZINC000045299772 563185393 /nfs/dbraw/zinc/18/53/93/563185393.db2.gz REURWKBCNTYIBD-NRFANRHFSA-N 1 1 452.647 4.193 1 0 JIAFMO O=C(COc1ccccc1Cl)N1CCc2cc3nccc(N4CC[N@H+]5CCC[C@H]5C4)c3cc21 ZINC000045302071 563185982 /nfs/dbraw/zinc/18/59/82/563185982.db2.gz XMTUEDXPXFCLMS-IBGZPJMESA-N 1 1 462.981 4.141 1 0 JIAFMO O=S(=O)(c1cccc2ccccc21)N(CCC[NH+]1CCN(c2ccccc2)CC1)CC1CC1 ZINC000045367632 563193338 /nfs/dbraw/zinc/19/33/38/563193338.db2.gz AHYJMKNQHZIKJN-UHFFFAOYSA-N 1 1 463.647 4.453 1 0 JIAFMO CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@@H+](C2CCN(C)CC2)CC3)cc1 ZINC000049089677 563202006 /nfs/dbraw/zinc/20/20/06/563202006.db2.gz ZYCQPGXVJBKVKJ-UHFFFAOYSA-N 1 1 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O=S(=O)(NCCN1CCCC1)c1ccc(-c2ccc(C[NH2+]Cc3ccc(F)cc3)cc2)cc1 ZINC000045193620 563176766 /nfs/dbraw/zinc/17/67/66/563176766.db2.gz BQHARTQPDBWKOY-UHFFFAOYSA-N 1 1 467.610 4.157 1 0 JIAFMO C[NH+]1CCC(NCc2ccc(-c3ccc(S(=O)(=O)NCc4ccccc4)s3)cc2)CC1 ZINC000045194445 563177154 /nfs/dbraw/zinc/17/71/54/563177154.db2.gz OBGBHBYBOQINJE-UHFFFAOYSA-N 1 1 455.649 4.077 1 0 JIAFMO CCC[N@H+](CCN1CCN(c2cc[nH+]c3c([O-])cccc23)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000045374152 563194003 /nfs/dbraw/zinc/19/40/03/563194003.db2.gz XNAZWCRZSGGAMO-QHCPKHFHSA-N 1 1 460.622 4.038 1 0 JIAFMO CCC[N@@H+](CCN1CCN(c2cc[nH+]c3c([O-])cccc23)CC1)[C@H]1CCc2ccc(O)cc2C1 ZINC000045374152 563194004 /nfs/dbraw/zinc/19/40/04/563194004.db2.gz XNAZWCRZSGGAMO-QHCPKHFHSA-N 1 1 460.622 4.038 1 0 JIAFMO COc1ccc2c(c1)n(CC=C(C)C)c1c2[C@H](O)[C@]2(O)C[N@@H+]3CCC[C@H]3CN2[C@H]1C=C(C)C ZINC000049068547 563200926 /nfs/dbraw/zinc/20/09/26/563200926.db2.gz WKDABLWSPHOACG-DKNHICIASA-N 1 1 451.611 4.139 1 0 JIAFMO COc1ccc2c(c1)n(CC=C(C)C)c1c2[C@H](O)[C@]2(O)C[N@H+]3CCC[C@H]3CN2[C@H]1C=C(C)C ZINC000049068547 563200927 /nfs/dbraw/zinc/20/09/27/563200927.db2.gz WKDABLWSPHOACG-DKNHICIASA-N 1 1 451.611 4.139 1 0 JIAFMO COCCN1C(=O)c2ccccc2[C@H](C(=O)NCC[N@@H+](C)C2CCCCC2)[C@@H]1c1cccs1 ZINC000020508246 523811065 /nfs/dbraw/zinc/81/10/65/523811065.db2.gz FZIAYLHXDRBAIJ-ZEQRLZLVSA-N 1 1 469.651 4.056 1 0 JIAFMO COC1=C(C)C(=O)O/C1=C1/OC2=C[C@@H]3C=C[C@]4(CCC[C@@H]([C@@H](O)CCC(C)C)[N@@H+]4C3)[C@H]2[C@@H]1C ZINC000085532598 560072586 /nfs/dbraw/zinc/07/25/86/560072586.db2.gz ZJWCXXAMOLGSOZ-WUUALRQTSA-N 1 1 455.595 4.432 1 0 biogenic,in-vitro JIAFMO O[C@@H](COc1ccccc1[C@@H](O)CCc1ccccc1)C[NH+]1CCN(c2ccc(F)cc2)CC1 ZINC000013529040 562972024 /nfs/dbraw/zinc/97/20/24/562972024.db2.gz NMNPPYXDZREMDV-VPUSJEBWSA-N 1 1 464.581 4.054 1 0 JIAFMO CSCC[C@H](NC(=O)c1ccc(C[NH2+]Cc2c[nH]cn2)cc1-c1ccccc1C)C(=O)OC(C)C ZINC000013533233 562972404 /nfs/dbraw/zinc/97/24/04/562972404.db2.gz IICFEJGVVLSJNF-VWLOTQADSA-N 1 1 494.661 4.478 1 0 JIAFMO COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@@H+](CCCOc3ccc(Cl)cc3)C1)CC2 ZINC000013558934 562974627 /nfs/dbraw/zinc/97/46/27/562974627.db2.gz YHBHVSCXVWRPKD-HXUWFJFHSA-N 1 1 458.986 4.289 1 0 JIAFMO Cc1cc([C@H]2SCC(=O)N2CCC[N@H+](C)CCOc2ccc3c(c2)OCO3)c(C)c(C)c1O ZINC000013799735 562993733 /nfs/dbraw/zinc/99/37/33/562993733.db2.gz VBGBXTLGNDFJCA-RUZDIDTESA-N 1 1 472.607 4.021 1 0 JIAFMO O=S1(=O)c2cccc3cccc(c23)N1CCC[NH+]1CCN(c2ccc(Br)cc2)CC1 ZINC000013823486 562998021 /nfs/dbraw/zinc/99/80/21/562998021.db2.gz LGLMUFXNPSGLCJ-UHFFFAOYSA-N 1 1 486.435 4.323 1 0 JIAFMO COc1ccc([C@@H]2[C@@H](C(=O)N3CC[NH+](C)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000020104080 563015639 /nfs/dbraw/zinc/01/56/39/563015639.db2.gz HMYZTJXLAQXETO-IZZNHLLZSA-N 1 1 461.606 4.083 3 0 JIAFMO CC(C)N1CCN(CCN2CC[NH+]([C@@H]3C[C@@H](c4ccc(F)cc4)c4ccc(F)cc43)CC2)C1=O ZINC000026295871 563026004 /nfs/dbraw/zinc/02/60/04/563026004.db2.gz SWWJOJRZBIXCNX-AZGAKELHSA-N 1 1 468.592 4.305 1 0 JIAFMO Cc1noc(C)c1[C@H](c1ccccc1)[NH+]1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1 ZINC000026568004 563029765 /nfs/dbraw/zinc/02/97/65/563029765.db2.gz WBASFZZBTMEKQN-VWLOTQADSA-N 1 1 465.561 4.332 1 0 JIAFMO CC(C)([NH3+])CCN[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O ZINC000026821456 563035616 /nfs/dbraw/zinc/03/56/16/563035616.db2.gz ZCIRRAJNNRYEDH-RUZDIDTESA-N 1 1 495.631 4.099 1 0 JIAFMO CCOc1cc2nc(C[NH+](C)C)nc(Nc3cccc(-c4csc(C(N)=O)n4)c3)c2cc1OCC ZINC000027300450 563042369 /nfs/dbraw/zinc/04/23/69/563042369.db2.gz HXJMJOOITWTRGB-UHFFFAOYSA-N 1 1 492.605 4.455 1 0 JIAFMO COc1cc(CCC(=O)N[C@H](C[N@H+]2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)C(C)C)ccc1O ZINC000027559746 563046748 /nfs/dbraw/zinc/04/67/48/563046748.db2.gz WMAMQHJMRPSXOU-MUXSNRJPSA-N 1 1 468.638 4.480 1 0 JIAFMO O=C(/C=C/c1cccnc1)NCCCC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000027654186 563048918 /nfs/dbraw/zinc/04/89/18/563048918.db2.gz CZUXQCPEAVZNIQ-FOCLMDBBSA-N 1 1 454.618 4.398 1 0 JIAFMO CNc1ncccc1/C=C/C(=O)NCCCC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000027655636 563049031 /nfs/dbraw/zinc/04/90/31/563049031.db2.gz VOGFWRCXDYODNJ-WUKNDPDISA-N 1 1 483.660 4.440 1 0 JIAFMO COc1ccc2[nH]c(C(=O)N[C@H](C[N@H+]3CC[C@@](C)(c4cccc(O)c4)[C@@H](C)C3)C(C)C)nc2c1 ZINC000029134187 563097808 /nfs/dbraw/zinc/09/78/08/563097808.db2.gz MLBMFOAACHIRNI-WCTKDPGZSA-N 1 1 464.610 4.331 1 0 JIAFMO COc1ccc2nc(C(=O)N[C@H](C[N@@H+]3CC[C@@](C)(c4cccc(O)c4)[C@@H](C)C3)C(C)C)[nH]c2c1 ZINC000029134187 563097809 /nfs/dbraw/zinc/09/78/09/563097809.db2.gz MLBMFOAACHIRNI-WCTKDPGZSA-N 1 1 464.610 4.331 1 0 JIAFMO COc1ccc2nc(C(=O)N[C@H](C[N@H+]3CC[C@@](C)(c4cccc(O)c4)[C@@H](C)C3)C(C)C)[nH]c2c1 ZINC000029134187 563097810 /nfs/dbraw/zinc/09/78/10/563097810.db2.gz MLBMFOAACHIRNI-WCTKDPGZSA-N 1 1 464.610 4.331 1 0 JIAFMO COc1ccc(CCCCC[N@@H+](C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029318086 563100049 /nfs/dbraw/zinc/10/00/49/563100049.db2.gz FSEZPRHEBRVFFV-UHFFFAOYSA-N 1 1 498.664 4.383 1 0 JIAFMO N=C(NC(=[NH2+])NCc1ccc(Cl)c(Cl)c1)Nc1ccc(I)cc1 ZINC000029416687 563103754 /nfs/dbraw/zinc/10/37/54/563103754.db2.gz ILDZSRIQZFCVND-UHFFFAOYSA-N 1 1 462.122 4.259 1 0 JIAFMO COc1cccc2c1CC[C@@H]1C[N@@H+](CCCCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]21 ZINC000036216411 563124291 /nfs/dbraw/zinc/12/42/91/563124291.db2.gz PJUNYVKXGHDWBR-UTKZUKDTSA-N 1 1 475.614 4.355 1 0 JIAFMO Cc1ccc2c(cc(F)cc2N2CC[N@@H+](CCCc3cccc4c3OCC(=O)N4C)[C@H](C)C2)n1 ZINC000040401142 563139486 /nfs/dbraw/zinc/13/94/86/563139486.db2.gz QEDKPWFZXOCKMT-LJQANCHMSA-N 1 1 462.569 4.181 1 0 JIAFMO Cc1cc(NC(=O)CN2CC[NH+](C)CC2)c2cc(NC(=O)Nc3cccc(Cl)c3)ccc2n1 ZINC000040403729 563139818 /nfs/dbraw/zinc/13/98/18/563139818.db2.gz GPWCBDMQZKYRMF-UHFFFAOYSA-N 1 1 466.973 4.027 1 0 JIAFMO O=S(=O)(NCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1)c1ccc2ccccc2c1 ZINC000040429977 563143435 /nfs/dbraw/zinc/14/34/35/563143435.db2.gz PVIMMAOWNLCQJD-UHFFFAOYSA-N 1 1 477.552 4.349 1 0 JIAFMO CN1CCC[N@@H+](Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1 ZINC000040431171 563143756 /nfs/dbraw/zinc/14/37/56/563143756.db2.gz GZOPBJVPTXYWRB-UHFFFAOYSA-N 1 1 457.574 4.150 1 0 JIAFMO C[N@@H+]1CCCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1 ZINC000040431171 563143757 /nfs/dbraw/zinc/14/37/57/563143757.db2.gz GZOPBJVPTXYWRB-UHFFFAOYSA-N 1 1 457.574 4.150 1 0 JIAFMO C[N@H+]1CCCN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1 ZINC000040431171 563143758 /nfs/dbraw/zinc/14/37/58/563143758.db2.gz GZOPBJVPTXYWRB-UHFFFAOYSA-N 1 1 457.574 4.150 1 0 JIAFMO CC[N@@H+](CCNc1ccnc2cc(Cl)ccc21)CCNS(=O)(=O)c1cccc2cccnc21 ZINC000040867269 563151326 /nfs/dbraw/zinc/15/13/26/563151326.db2.gz GPZJOAUCCSYTNS-UHFFFAOYSA-N 1 1 484.025 4.149 1 0 JIAFMO COc1cc2nc(N3CCC([N@H+]4CCC[C@@H](O)C4)CC3)nc(Nc3ccc(Cl)cc3)c2cc1OC ZINC000040954367 563160447 /nfs/dbraw/zinc/16/04/47/563160447.db2.gz AUZUCMHFUOGOFB-HXUWFJFHSA-N 1 1 498.027 4.470 1 0 JIAFMO Cn1nccc1C(=O)NCC[NH2+]Cc1ccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)cc1 ZINC000045302748 563186692 /nfs/dbraw/zinc/18/66/92/563186692.db2.gz YNTVWBVCGTWFQS-UHFFFAOYSA-N 1 1 468.536 4.289 1 0 JIAFMO Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@H]2CC[N@H+](Cc3cc(F)cc(F)c3F)C2)no1 ZINC000045334728 563189649 /nfs/dbraw/zinc/18/96/49/563189649.db2.gz QCAHBDSGJLPUBO-IBGZPJMESA-N 1 1 456.468 4.290 1 0 JIAFMO Cc1cc(C(=O)Nc2ccc3c(c2)CCN3[C@H]2CC[N@@H+](Cc3cc(F)cc(F)c3F)C2)no1 ZINC000045334728 563189650 /nfs/dbraw/zinc/18/96/50/563189650.db2.gz QCAHBDSGJLPUBO-IBGZPJMESA-N 1 1 456.468 4.290 1 0 JIAFMO O=C(N[C@@H](CC[N@H+]1C[C@H]2CN(C(=O)c3cccc(F)c3)C[C@H]2C1)c1ccccc1)C1CCCC1 ZINC000058487738 563206575 /nfs/dbraw/zinc/20/65/75/563206575.db2.gz YBZRNSZSUCQMRL-GSLIJJQTSA-N 1 1 463.597 4.267 1 0 JIAFMO O=S(=O)(NC[C@@H](c1cccc2c1OCO2)[NH+]1CCCCCC1)c1ccc(C(F)(F)F)cc1 ZINC000058538040 563207000 /nfs/dbraw/zinc/20/70/00/563207000.db2.gz IIYQMJQKVVRWSD-IBGZPJMESA-N 1 1 470.513 4.330 1 0 JIAFMO COc1cc2c(cc1OC)C[N@H+](CCn1c(=O)c3ccccc3nc1-c1ccc(N(C)C)cc1)CC2 ZINC000001494695 562920398 /nfs/dbraw/zinc/92/03/98/562920398.db2.gz HSFNWCVLEHOTNA-UHFFFAOYSA-N 1 1 484.600 4.205 1 0 investigational JIAFMO COc1cc2c(cc1OC)C[N@@H+](CCn1c(=O)c3ccccc3nc1-c1ccc(N(C)C)cc1)CC2 ZINC000001494695 562920400 /nfs/dbraw/zinc/92/04/00/562920400.db2.gz HSFNWCVLEHOTNA-UHFFFAOYSA-N 1 1 484.600 4.205 1 0 investigational JIAFMO CCOC(=O)[C@H]1C[C@]23CN(C(=O)OC(C)(C)C)CC[C@H]2CCC2(SCCCS2)[C@@H]3[N@H+]1C ZINC000006040861 562936649 /nfs/dbraw/zinc/93/66/49/562936649.db2.gz WAIYGFUVIDRYLJ-VRVBVOGLSA-N 1 1 470.701 4.226 1 0 JIAFMO COCCN(CCOC)c1nc(C)nc2c1nc(-c1ccccc1)n2CCC[N@H+]1CCCC[C@H]1C ZINC000008017466 562938486 /nfs/dbraw/zinc/93/84/86/562938486.db2.gz ABMJYLFGDCMIQT-OAQYLSRUSA-N 1 1 480.657 4.165 1 0 JIAFMO COCCNC(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1ccc2ccccc2c1 ZINC000012246609 562959419 /nfs/dbraw/zinc/95/94/19/562959419.db2.gz HOILFWQFKDSRQV-QPPBQGQZSA-N 1 1 460.603 4.214 1 0 JIAFMO O=c1[nH]c2c3ccccc3[nH]c2c(=O)n1CC[NH+]1CCN(c2ccc(C3CCCCC3)cc2)CC1 ZINC000013523154 562971027 /nfs/dbraw/zinc/97/10/27/562971027.db2.gz LBAHCBYHXKEZKJ-UHFFFAOYSA-N 1 1 471.605 4.453 1 0 JIAFMO COc1cccc2c1C[C@@]1(CCCC[N@H+]1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2 ZINC000013759918 562989372 /nfs/dbraw/zinc/98/93/72/562989372.db2.gz OEQUHNCHYOZDKW-MHZLTWQESA-N 1 1 454.611 4.344 1 0 JIAFMO COc1cccc2c1CCC[C@H]2C[N@@H+](C)CCc1ccc2c(c1)CN(S(=O)(=O)C(F)(F)F)C2 ZINC000013761433 562989892 /nfs/dbraw/zinc/98/98/92/562989892.db2.gz MQUVXEKZVIEFPU-IBGZPJMESA-N 1 1 482.568 4.455 1 0 JIAFMO OCCN(CCCn1c2ccccc2nc1-c1ccncc1)c1nc(C[NH+]2CCCCC2)cs1 ZINC000015924832 563011767 /nfs/dbraw/zinc/01/17/67/563011767.db2.gz HIWQSBVZHXCGJR-UHFFFAOYSA-N 1 1 476.650 4.430 3 0 JIAFMO Cc1ccc(Nc2ncc(C(=O)NCCC[NH+]3CCN(C)CC3)c3ccccc32)cc1Cl ZINC000020104774 563015617 /nfs/dbraw/zinc/01/56/17/563015617.db2.gz SEALYCBSEQDAOV-UHFFFAOYSA-N 1 1 452.002 4.308 3 0 JIAFMO O[C@@H](CNc1ccccc1)C[NH+]1CCN(CC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022926426 563017689 /nfs/dbraw/zinc/01/76/89/563017689.db2.gz WRCWEDYPROLWQX-SANMLTNESA-N 1 1 451.561 4.187 1 0 JIAFMO CN(C(=O)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)[C@@H]1CCN(C(=O)N(C)[C@@H]2CC[N@@H+](C)C2)C1 ZINC000028131846 563057310 /nfs/dbraw/zinc/05/73/10/563057310.db2.gz GMHSPIYMTPCTQP-DHIUTWEWSA-N 1 1 488.554 4.275 1 0 JIAFMO CN1CCN([C@@H](CN2CC[NH+](CCc3cccc4ccccc43)CC2)c2ccc(F)cc2)CC1 ZINC000028646093 563073390 /nfs/dbraw/zinc/07/33/90/563073390.db2.gz RZPRCUSCBHXFID-LJAQVGFWSA-N 1 1 460.641 4.128 1 0 JIAFMO Cc1cc(C2=[NH+]CC(C)(C)N2)cc2[nH]c(-c3c(NC[C@@H](O)c4cccc(Cl)c4)cc[nH]c3=O)nc21 ZINC000028703707 563075091 /nfs/dbraw/zinc/07/50/91/563075091.db2.gz IQSICYGTAPFFKF-HXUWFJFHSA-N 1 1 490.995 4.154 1 0 JIAFMO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2sc(C[N@H+](C)C[C@H](O)c3ccccc3)cc21 ZINC000028822490 563081180 /nfs/dbraw/zinc/08/11/80/563081180.db2.gz PNHCUMVAJYVBFJ-QHCPKHFHSA-N 1 1 496.032 4.349 1 0 JIAFMO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2sc(C[N@@H+](C)C[C@H](O)c3ccccc3)cc21 ZINC000028822490 563081181 /nfs/dbraw/zinc/08/11/81/563081181.db2.gz PNHCUMVAJYVBFJ-QHCPKHFHSA-N 1 1 496.032 4.349 1 0 JIAFMO C[C@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1cccc(Cl)c1)C2=O ZINC000028884413 563084912 /nfs/dbraw/zinc/08/49/12/563084912.db2.gz JNUDETUORAXZRT-KRWDZBQOSA-N 1 1 453.970 4.131 1 0 JIAFMO C[NH+]1CCN([C@@H](C(=O)Nc2ccc(Cl)cc2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1 ZINC000028976559 563090209 /nfs/dbraw/zinc/09/02/09/563090209.db2.gz VPKAPNUBYRMMKZ-XMMPIXPASA-N 1 1 477.996 4.102 1 0 JIAFMO Cn1nnnc1-c1cccc(NC(=O)N[C@@H]2CCCC[C@H]2C[N@@H+](C)CCCc2ccc(F)cc2)c1 ZINC000029039113 563091113 /nfs/dbraw/zinc/09/11/13/563091113.db2.gz ADGPNLCKGSWYFU-XUZZJYLKSA-N 1 1 479.604 4.261 1 0 JIAFMO Cc1cc2c(ccc(Oc3ncnn4cc(OC[C@@H](C)OC(=O)[C@H]([NH3+])CC(C)C)c(C)c34)c2F)[nH]1 ZINC000029134326 563097802 /nfs/dbraw/zinc/09/78/02/563097802.db2.gz XQSGLDYOIWDBIR-CRAIPNDOSA-N 1 1 483.544 4.443 1 0 JIAFMO O=C1CNC(=O)N1CCCCCC[N@H+]1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1 ZINC000029548323 563106070 /nfs/dbraw/zinc/10/60/70/563106070.db2.gz VGQADOOVESUGBM-QPPBQGQZSA-N 1 1 468.548 4.387 1 0 JIAFMO COc1cc2c(cc1OC)C[N@@H+](CCc1ccc(NC(=O)c3ccc4c(c3)OCO4)cc1)CC2 ZINC000040406055 563140117 /nfs/dbraw/zinc/14/01/17/563140117.db2.gz QNSFKMNBRGMLDG-UHFFFAOYSA-N 1 1 460.530 4.286 1 0 JIAFMO Cc1[nH+]ccn1CCC1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000040406609 563140191 /nfs/dbraw/zinc/14/01/91/563140191.db2.gz QHPZCVJHFGQCRQ-UHFFFAOYSA-N 1 1 474.026 4.491 1 0 JIAFMO COc1cccc([C@@]2(O)c3ccc(C(=O)N4CC[NH+](C)CC4)cc3Oc3ccc(Cl)cc32)c1 ZINC000045366510 563193106 /nfs/dbraw/zinc/19/31/06/563193106.db2.gz ZBOBWHULFVRLLV-AREMUKBSSA-N 1 1 464.949 4.126 1 0 JIAFMO O=C1C(=O)N(CN2CCN(c3cc[nH+]c4cc(C(F)(F)F)ccc43)CC2)c2cccc(Cl)c21 ZINC000045388673 563194803 /nfs/dbraw/zinc/19/48/03/563194803.db2.gz LJQHHHMSBYEMSB-UHFFFAOYSA-N 1 1 474.870 4.216 1 0 JIAFMO C[N@H+]1CCC[C@H]1CCNC(=O)OC[C@H]1CCc2ccccc2N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000058509173 563206767 /nfs/dbraw/zinc/20/67/67/563206767.db2.gz LCGHSPJRPTUKNI-LEWJYISDSA-N 1 1 492.041 4.061 1 0 JIAFMO CCC[NH2+][C@H]1COCCN1c1nc(N2CCCc3ccccc32)nc(N2CCCc3ccccc32)n1 ZINC000058603025 563208389 /nfs/dbraw/zinc/20/83/89/563208389.db2.gz ASSLPENHMGUHSU-RUZDIDTESA-N 1 1 485.636 4.203 1 0 JIAFMO COc1ccccc1CNC(=O)c1ccc2[nH+]c(C)c(N(C)Cc3ccc(NC(C)=O)cc3)n2c1 ZINC000061905433 563210301 /nfs/dbraw/zinc/21/03/01/563210301.db2.gz YWAFYHIDFZTVHK-UHFFFAOYSA-N 1 1 471.561 4.176 3 0 JIAFMO CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3ccncc3)[C@H]3CC[C@@H](C2)[N@@H+]3Cc2ccccc2)cc1 ZINC000061921162 563210916 /nfs/dbraw/zinc/21/09/16/563210916.db2.gz JPDMDBBWDAWKEJ-WNCULLNHSA-N 1 1 487.625 4.106 3 0 JIAFMO CS(=O)(=O)c1ccc(C2=C(CNC(=O)c3ccncc3)[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccccc2)cc1 ZINC000061921162 563210917 /nfs/dbraw/zinc/21/09/17/563210917.db2.gz JPDMDBBWDAWKEJ-WNCULLNHSA-N 1 1 487.625 4.106 3 0 JIAFMO COc1cc(CCC(=O)[C@H](O)C(=O)CCCC2CCCCC2)cc(Cc2cc[nH+]c(N)c2)c1O ZINC000085631635 291525069 /nfs/dbraw/zinc/52/50/69/291525069.db2.gz RQYNEYVFMNOTLO-HHHXNRCGSA-N 1 1 468.594 4.151 1 0 biogenic,in-vitro JIAFMO O=C1[C@H](Cc2ccccc2)N=C(N2CC[NH+](Cc3ccccc3)CC2)N1c1ccc(Cl)cc1 ZINC000021538203 527112585 /nfs/dbraw/zinc/11/25/85/527112585.db2.gz FIPJGFYELIRRGL-VWLOTQADSA-N 1 1 458.993 4.472 1 0 JIAFMO COC1=C(C)C(=O)O/C1=C1/OC2=CCC[N@H+]3[C@H]([C@@H](O)[C@H]4C=CC[C@H](C)C4)CCC[C@H]3[C@H]2[C@@H]1C ZINC000085532418 560072809 /nfs/dbraw/zinc/07/28/09/560072809.db2.gz UJCQCGGFEFJKIU-LYQFYFNGSA-N 1 1 455.595 4.432 1 0 biogenic,in-vitro JIAFMO C[NH+](C)C[C@@H]1CCCN(CCCn2ccc(-c3ccn4c(-c5ccccc5)cnc4c3)cc2=O)C1 ZINC000003819303 562929160 /nfs/dbraw/zinc/92/91/60/562929160.db2.gz VXURXFPUZVZOQH-QHCPKHFHSA-N 1 1 469.633 4.494 1 0 JIAFMO CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1CCC[NH+]1CCOCC1 ZINC000013586235 562976532 /nfs/dbraw/zinc/97/65/32/562976532.db2.gz ATNONBYNCIJWFI-UHFFFAOYSA-N 1 1 469.586 4.154 1 0 JIAFMO C[N@H+]1CCC[C@H](CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4C=Cc4cccnc43)CC2)C1 ZINC000013778975 562991204 /nfs/dbraw/zinc/99/12/04/562991204.db2.gz DTACAHMZFMCUJP-NIYFSFCBSA-N 1 1 451.014 4.184 1 0 JIAFMO CCC[C@H]1C[N@@H+]([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1 ZINC000014299863 563005827 /nfs/dbraw/zinc/00/58/27/563005827.db2.gz CRMHKUBSGBNMGU-ZDMBBVEWSA-N 1 1 459.671 4.254 1 0 JIAFMO CCC[C@H]1C[N@H+]([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC(=O)[C@@H]43)C[C@@H]2O)CCO1 ZINC000014299863 563005829 /nfs/dbraw/zinc/00/58/29/563005829.db2.gz CRMHKUBSGBNMGU-ZDMBBVEWSA-N 1 1 459.671 4.254 1 0 JIAFMO O[C@H](C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccccc1 ZINC000022925315 563017526 /nfs/dbraw/zinc/01/75/26/563017526.db2.gz BICKFAXGTIZARA-AREMUKBSSA-N 1 1 452.545 4.422 1 0 JIAFMO O[C@@H](CCN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccco1 ZINC000022927424 563017893 /nfs/dbraw/zinc/01/78/93/563017893.db2.gz VVGGTFABAXUKNX-DEOSSOPVSA-N 1 1 456.533 4.405 1 0 JIAFMO [NH3+]CCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 ZINC000022940212 563019575 /nfs/dbraw/zinc/01/95/75/563019575.db2.gz DUAOAOXLNNHLSG-UHFFFAOYSA-N 1 1 492.668 4.009 1 0 JIAFMO CCN1CCN(CCN2CC[NH+]([C@@H]3C[C@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000026667666 563033100 /nfs/dbraw/zinc/03/31/00/563033100.db2.gz SFPIUNVSVANBEJ-ILBGXUMGSA-N 1 1 471.020 4.431 1 0 JIAFMO Oc1ccc2c3c1O[C@H]1[C@@H](O)[C@@H](c4ccc(Br)cc4)C[C@H]4[C@@H](C2)[N@H+](C2CC2)CC[C@]314 ZINC000026832437 563036377 /nfs/dbraw/zinc/03/63/77/563036377.db2.gz FXHHREDNDXXDGL-SSFYISIOSA-N 1 1 468.391 4.111 1 0 JIAFMO COc1cccc2scc(CC[N@@H+](C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)c21 ZINC000028090214 563055600 /nfs/dbraw/zinc/05/56/00/563055600.db2.gz ZZFBGIHJNSFAOP-UHFFFAOYSA-N 1 1 482.646 4.419 1 0 JIAFMO CCc1cc(NC(=O)NC[C@@H]2CCC[N@@H+](CCc3ccc(Cl)cc3)C2)cc(-c2nnnn2C)c1 ZINC000028128795 563057135 /nfs/dbraw/zinc/05/71/35/563057135.db2.gz PPCVIXMOSZTHMR-FQEVSTJZSA-N 1 1 482.032 4.169 1 0 JIAFMO COc1ccc2c3c1O[C@@H]1[C@]34CC[N@H+](C)[C@H](C2)[C@]42C=C[C@@]1(OC)[C@@H](c1nnc(-c3ccc(C)cc3)o1)C2 ZINC000028263840 563059422 /nfs/dbraw/zinc/05/94/22/563059422.db2.gz MUXFUMQKVFXCSM-UYAMQBTESA-N 1 1 497.595 4.442 1 0 JIAFMO CCN(C[C@@H]1CCC[N@H+]1CC)C(=O)c1c(OC)c(Br)cc(Br)c1OC ZINC000028264957 563059531 /nfs/dbraw/zinc/05/95/31/563059531.db2.gz NKAYTYNNLMHZBG-LBPRGKRZSA-N 1 1 478.225 4.175 1 0 JIAFMO CC(C)[C@@H](CNc1nccc(OCc2ccc(Cl)cc2Cl)n1)NC(=O)[C@@H]1CCC[N@@H+](C)C1 ZINC000028567886 563069930 /nfs/dbraw/zinc/06/99/30/563069930.db2.gz NWOFAIGNVNRPDV-OXQOHEQNSA-N 1 1 480.440 4.257 1 0 JIAFMO C[NH+]1CCN(C(=O)OCCC[C@@H]2CCc3ccccc3N2S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000028704185 563075130 /nfs/dbraw/zinc/07/51/30/563075130.db2.gz ZSSRHWPWGJUBNC-OAQYLSRUSA-N 1 1 492.041 4.014 1 0 JIAFMO Cc1cnc(-c2ccc3c(c2)CC[N@@H+](CCCSc2nnc(-c4cccn4C)n2C)CC3)o1 ZINC000028712462 563076961 /nfs/dbraw/zinc/07/69/61/563076961.db2.gz FEBUQPUIWDHVMW-UHFFFAOYSA-N 1 1 462.623 4.367 1 0 JIAFMO COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H](NC(=O)c3cc5c(cc3C)SCC(=O)N5)C4)c2c1 ZINC000028817497 563079841 /nfs/dbraw/zinc/07/98/41/563079841.db2.gz YDLJGJIVGKKEPI-KRWDZBQOSA-N 1 1 499.596 4.069 1 0 JIAFMO Cc1ncoc1-c1nnc(SCCC[N@@H+]2CCc3cc4nc(CC5CC5)oc4cc3CC2)n1C ZINC000029126900 563095370 /nfs/dbraw/zinc/09/53/70/563095370.db2.gz FQKBVZIGJYRJIJ-UHFFFAOYSA-N 1 1 478.622 4.455 1 0 JIAFMO COc1ccc2c(c1)CCN(CC(=O)N[C@H](C[N@H+]1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)C2 ZINC000029134053 563097724 /nfs/dbraw/zinc/09/77/24/563097724.db2.gz QBJCNCXXQREOOC-JWCTUAFDSA-N 1 1 493.692 4.199 1 0 JIAFMO COc1cccc2c1CC[C@@H]1C[N@@H+](CCCCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]21 ZINC000036216413 563124396 /nfs/dbraw/zinc/12/43/96/563124396.db2.gz PJUNYVKXGHDWBR-DYESRHJHSA-N 1 1 475.614 4.355 1 0 JIAFMO CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CC1)[C@H]2O5 ZINC000038157783 563132943 /nfs/dbraw/zinc/13/29/43/563132943.db2.gz PGKKZFPBWMBKQG-VXVAYLJWSA-N 1 1 465.634 4.168 1 0 JIAFMO COc1cc2c3c(n4c2c(c1)CCC4)[C@@H]1Oc2c4c(ccc2O)C[C@H]2[N@H+](CC5CC5)CC[C@]41[C@@]2(O)C3 ZINC000040380264 563137626 /nfs/dbraw/zinc/13/76/26/563137626.db2.gz PIVNMUAOLMQRON-UJLGHMMASA-N 1 1 484.596 4.001 1 0 JIAFMO COc1ccccc1N1CC[NH+](C[C@@H](O)COc2ccc3c(c2)oc(=O)cc3-c2ccccc2)CC1 ZINC000040405024 563139987 /nfs/dbraw/zinc/13/99/87/563139987.db2.gz FQLKGXYFBYVAEC-JOCHJYFZSA-N 1 1 486.568 4.031 1 0 JIAFMO CC[NH+]1CCN(c2cc3[nH]c(S[C@]4(C)CC[C@@H](NC(=O)OC)C4)nc3cc2Cl)CC1 ZINC000040874991 563152133 /nfs/dbraw/zinc/15/21/33/563152133.db2.gz CDOAKUQOANRBJU-SPLOXXLWSA-N 1 1 452.024 4.118 1 0 JIAFMO CC[NH+]1CCN(c2cc3nc(S[C@]4(C)CC[C@@H](NC(=O)OC)C4)[nH]c3cc2Cl)CC1 ZINC000040874991 563152134 /nfs/dbraw/zinc/15/21/34/563152134.db2.gz CDOAKUQOANRBJU-SPLOXXLWSA-N 1 1 452.024 4.118 1 0 JIAFMO COc1ccc(OCC[N@H+](CC(=O)NCc2ccccc2)Cc2ccc(F)cc2)cc1OC ZINC000042922312 563163707 /nfs/dbraw/zinc/16/37/07/563163707.db2.gz RUWQDQCSWXDKCM-UHFFFAOYSA-N 1 1 452.526 4.040 1 0 JIAFMO COc1ccc(OCC[N@@H+](CC(=O)NCc2ccccc2)Cc2ccc(F)cc2)cc1OC ZINC000042922312 563163709 /nfs/dbraw/zinc/16/37/09/563163709.db2.gz RUWQDQCSWXDKCM-UHFFFAOYSA-N 1 1 452.526 4.040 1 0 JIAFMO CCC[N@@H+](CCN1CCN(C(=O)c2cc3ccccc3o2)CC1)[C@H]1CCc2c(O)cccc2C1 ZINC000043011939 563164151 /nfs/dbraw/zinc/16/41/51/563164151.db2.gz BEZQDVRSAHYQKR-QHCPKHFHSA-N 1 1 461.606 4.166 1 0 JIAFMO CC(C)[NH+]1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(OC(F)(F)F)cc3)cc2)CC1 ZINC000043193892 563168234 /nfs/dbraw/zinc/16/82/34/563168234.db2.gz IPEPGFPFPSBAND-UHFFFAOYSA-N 1 1 450.461 4.395 1 0 JIAFMO COc1cc(C[N@H+]2CC[C@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)ccc1F ZINC000045202385 563178716 /nfs/dbraw/zinc/17/87/16/563178716.db2.gz OXUNIQNFLKMORM-FQEVSTJZSA-N 1 1 450.514 4.020 1 0 JIAFMO CCC[N@@H+](CCN1CCN(c2ccc(-c3ccncc3)cc2)CC1)[C@H]1CCc2nc(N)sc2C1 ZINC000045254546 563182462 /nfs/dbraw/zinc/18/24/62/563182462.db2.gz HQVGADXQHMROOB-DEOSSOPVSA-N 1 1 476.694 4.179 1 0 JIAFMO COc1ccccc1N1CC[NH+](CCCN(CC2CC2)S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000045388534 563194817 /nfs/dbraw/zinc/19/48/17/563194817.db2.gz RKSWEYYIIAAEAF-UHFFFAOYSA-N 1 1 493.673 4.461 1 0 JIAFMO CCOc1cc(C[NH+]2CCC(NC(=O)c3ccc(NC(C)C)nc3)CC2)cc(OCC)c1F ZINC000058598826 563208335 /nfs/dbraw/zinc/20/83/35/563208335.db2.gz YTAVDPJGDIZDSB-UHFFFAOYSA-N 1 1 458.578 4.233 1 0 JIAFMO CS(=O)(=O)N1CCC2(CCC[N@H+](Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000004238036 562932849 /nfs/dbraw/zinc/93/28/49/562932849.db2.gz LYVLREQJPBVDRN-UHFFFAOYSA-N 1 1 458.468 4.362 1 0 JIAFMO CS(=O)(=O)N1CCC2(CCC[N@@H+](Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2)CC1 ZINC000004238036 562932850 /nfs/dbraw/zinc/93/28/50/562932850.db2.gz LYVLREQJPBVDRN-UHFFFAOYSA-N 1 1 458.468 4.362 1 0 JIAFMO CCCCc1cnc(Nc2ncnc3cc(OCCC[NH+]4CCOCC4)c(OC)cc32)s1 ZINC000013680345 562984075 /nfs/dbraw/zinc/98/40/75/562984075.db2.gz JNRTVZLIHFRYQO-UHFFFAOYSA-N 1 1 457.600 4.282 1 0 JIAFMO COc1c(C(=O)NCC[NH+]2CCN(c3cccc(C)c3)CC2)cc(Br)c2ccccc21 ZINC000013761265 562989793 /nfs/dbraw/zinc/98/97/93/562989793.db2.gz ILVSPFZMTPGFNW-UHFFFAOYSA-N 1 1 482.422 4.471 1 0 JIAFMO O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(C[NH2+]Cc2cccc(N3CCC3)n2)CC1 ZINC000013797244 562993309 /nfs/dbraw/zinc/99/33/09/562993309.db2.gz 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480.572 4.344 1 0 JIAFMO CCc1cc(NC(=O)NC[C@@H]2CCC[N@@H+](CCc3cccc(Cl)c3)C2)cc(-c2nnnn2C)c1 ZINC000028332842 563059724 /nfs/dbraw/zinc/05/97/24/563059724.db2.gz CCBLDBBIQVRKSJ-FQEVSTJZSA-N 1 1 482.032 4.169 1 0 JIAFMO FC(F)(CNc1nccc2oc(Cc3cc(Cl)ccc3-n3cncn3)nc21)[C@@H]1CCCC[NH2+]1 ZINC000028528498 563068281 /nfs/dbraw/zinc/06/82/81/563068281.db2.gz KEWCBOBJEQHYIV-SFHVURJKSA-N 1 1 473.915 4.237 1 0 JIAFMO COc1cnc(Cl)c(Nc2ncnc3cc(OCCC[NH+]4CCOCC4)cc(OC(C)C)c32)c1 ZINC000028530111 563068690 /nfs/dbraw/zinc/06/86/90/563068690.db2.gz MMXSCACHGJJWPP-UHFFFAOYSA-N 1 1 487.988 4.319 1 0 JIAFMO C[C@@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccccc1Cl)C2=O ZINC000028884380 563084827 /nfs/dbraw/zinc/08/48/27/563084827.db2.gz PWRRUNHUWZYATQ-QGZVFWFLSA-N 1 1 453.970 4.131 1 0 JIAFMO CC(=O)C1=NN(c2cc(Cl)ccc2F)C[C@]1(CCC[NH+]1CCN(C(C)=O)CC1)c1ccccc1 ZINC000028953492 563087954 /nfs/dbraw/zinc/08/79/54/563087954.db2.gz VXEBTZZUKSNQHZ-AREMUKBSSA-N 1 1 485.003 4.126 1 0 JIAFMO 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4.204 1 0 JIAFMO C[NH+]1CCN(c2nc3ccc(-n4cnc5cc(-c6ccc(Cl)cc6)sc5c4=O)cc3[nH]2)CC1 ZINC000040575490 563146346 /nfs/dbraw/zinc/14/63/46/563146346.db2.gz RHHYVOUXHADFMO-UHFFFAOYSA-N 1 1 476.993 4.396 1 0 JIAFMO CS(=O)(=O)c1ccc(N2CCc3c2[nH+]ccc3-n2ccc(-c3nccs3)n2)c(Cl)c1 ZINC000040861373 563150088 /nfs/dbraw/zinc/15/00/88/563150088.db2.gz ARKSLNIFOGBPCH-UHFFFAOYSA-N 1 1 457.968 4.142 1 0 JIAFMO O=C(Nc1cccc(OCCC[NH+]2CCOCC2)c1)[C@H](O)CCC12CC3CC(CC(C3)C1)C2 ZINC000040862762 563150387 /nfs/dbraw/zinc/15/03/87/563150387.db2.gz INXJPZPEHSBOAH-KCFSFPSPSA-N 1 1 456.627 4.084 1 0 JIAFMO Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCCC6)C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000040896569 563154033 /nfs/dbraw/zinc/15/40/33/563154033.db2.gz FLBOXTBSDMMGNU-UJLGHMMASA-N 1 1 468.597 4.382 1 0 JIAFMO CCOc1cc2ncc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCC[N@H+](C2CC2)CC1 ZINC000040933447 563156847 /nfs/dbraw/zinc/15/68/47/563156847.db2.gz XNBYYJPLEOIBSP-UHFFFAOYSA-N 1 1 481.547 4.429 1 0 JIAFMO O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccc(C[NH2+]Cc3ccc(F)cc3)cc2)c1 ZINC000045190393 563175576 /nfs/dbraw/zinc/17/55/76/563175576.db2.gz RCFCVPFKYSWTOZ-UHFFFAOYSA-N 1 1 467.610 4.157 1 0 JIAFMO COc1ccc(C[NH2+]Cc2ccc(F)cc2)cc1-c1cccc(S(=O)(=O)NCCN2CCCC2)c1 ZINC000045192074 563176138 /nfs/dbraw/zinc/17/61/38/563176138.db2.gz YVLHPITUQCZJEJ-UHFFFAOYSA-N 1 1 497.636 4.165 1 0 JIAFMO Cc1cccc2nc(-c3ccc(-c4ccc(C[NH2+]CCCNS(C)(=O)=O)cc4)s3)[nH]c21 ZINC000045202927 563179099 /nfs/dbraw/zinc/17/90/99/563179099.db2.gz FSXJRBNNVSFHIP-UHFFFAOYSA-N 1 1 454.621 4.296 1 0 JIAFMO COc1ccc2c(c1)CN[C@@](C)(C(=O)N[C@H](C[N@H+]1CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C1)C(C)C)C2 ZINC000045288421 563184496 /nfs/dbraw/zinc/18/44/96/563184496.db2.gz IBZAUPIJZFFUQN-CVPYSTOQSA-N 1 1 493.692 4.246 1 0 JIAFMO O=S(=O)(c1ccc2ccccc2c1)N(CCC[NH+]1CCN(c2ccccc2)CC1)CC1CC1 ZINC000045367719 563193343 /nfs/dbraw/zinc/19/33/43/563193343.db2.gz MLMHNPCGKOQQQO-UHFFFAOYSA-N 1 1 463.647 4.453 1 0 JIAFMO 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ZINC000052996091 563204924 /nfs/dbraw/zinc/20/49/24/563204924.db2.gz DRXZDBOEMPQPIW-UHFFFAOYSA-N 1 1 486.016 4.263 1 0 JIAFMO CCCCOc1ccccc1N1CC[NH+](Cc2ccc(CN3CCCCCC3=O)n2C)CC1 ZINC000013449395 562964590 /nfs/dbraw/zinc/96/45/90/562964590.db2.gz GDKYCVUEIWJHFP-UHFFFAOYSA-N 1 1 452.643 4.429 1 0 JIAFMO O=C(Nc1[nH]nc2nc(-c3ccco3)c(Br)cc21)[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000013538652 562972913 /nfs/dbraw/zinc/97/29/13/562972913.db2.gz HDONVKMMRZKRCC-HNNXBMFYSA-N 1 1 466.339 4.441 1 0 JIAFMO O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000013538652 562972914 /nfs/dbraw/zinc/97/29/14/562972914.db2.gz HDONVKMMRZKRCC-HNNXBMFYSA-N 1 1 466.339 4.441 1 0 JIAFMO O=C(Nc1n[nH]c2nc(-c3ccco3)c(Br)cc12)[C@H]1CC[N@@H+](Cc2ccccc2)C1 ZINC000013538652 562972915 /nfs/dbraw/zinc/97/29/15/562972915.db2.gz HDONVKMMRZKRCC-HNNXBMFYSA-N 1 1 466.339 4.441 1 0 JIAFMO COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@@H+](CCCOc3ccc4[nH]ccc4c3)C1)CC2 ZINC000013558963 562974633 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ODSKHBXLHLMOTH-OAQYLSRUSA-N 1 1 461.610 4.431 1 0 JIAFMO CO[C@]12C=C[C@@]3(C[C@H]1[C@H](C)OCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1C)[C@@H]2O5 ZINC000036221105 563124321 /nfs/dbraw/zinc/12/43/21/563124321.db2.gz CPYPBXTZJKPBSH-ZEQNGONWSA-N 1 1 459.586 4.218 1 0 JIAFMO CO[C@]12C=C[C@@]3(C[C@H]1[C@@H](C)OCc1ccccc1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1C)[C@@H]2O5 ZINC000036221099 563124387 /nfs/dbraw/zinc/12/43/87/563124387.db2.gz CPYPBXTZJKPBSH-UKIIKKKOSA-N 1 1 459.586 4.218 1 0 JIAFMO O=C(Nc1cccc(-c2nc3c(ncnc3N3C[C@H]4[C@@H](CC[N@H+]4Cc4ccccc4)C3)o2)c1)C1CC1 ZINC000036338407 563126334 /nfs/dbraw/zinc/12/63/34/563126334.db2.gz OYPWCLNPRFBHLF-GMAHTHKFSA-N 1 1 480.572 4.344 1 0 JIAFMO CCCCCC(=O)S[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5 ZINC000040863933 563150710 /nfs/dbraw/zinc/15/07/10/563150710.db2.gz SWXTVCRTKVUDRB-HUQAVDGPSA-N 1 1 457.636 4.165 1 0 JIAFMO CCCS(=O)(=O)N1CCC(CNC(=O)c2ccc(Cl)cc2Cl)([C@H]2CCCC[N@H+]2C)CC1 ZINC000040867197 563151310 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CS(=O)(=O)c1ccc(CN2CCC[N@H+](CC[C@@](O)(c3ccccc3)c3cccc(F)c3)CC2)cc1 ZINC000028365785 563061959 /nfs/dbraw/zinc/06/19/59/563061959.db2.gz AVKQBZLJVGNTGC-MUUNZHRXSA-N 1 1 496.648 4.063 1 0 JIAFMO CS(=O)(=O)c1ccc(CN2CCC[N@@H+](CC[C@@](O)(c3ccccc3)c3cccc(F)c3)CC2)cc1 ZINC000028365785 563061960 /nfs/dbraw/zinc/06/19/60/563061960.db2.gz AVKQBZLJVGNTGC-MUUNZHRXSA-N 1 1 496.648 4.063 1 0 JIAFMO C[C@@H]1CN([C@H](c2ccc3c(c2)C[NH+](CC(=O)[O-])C3)c2cccc(O)c2)[C@@H](C)C[N@H+]1Cc1ccccc1 ZINC000028568834 563070146 /nfs/dbraw/zinc/07/01/46/563070146.db2.gz GRRGEIIPSQHREY-DGIFUFQNSA-N 1 1 485.628 4.477 1 0 JIAFMO C[C@@H]1CN([C@H](c2ccc3c(c2)C[N@@H+](CC(=O)[O-])C3)c2cccc(O)c2)[C@@H](C)C[NH+]1Cc1ccccc1 ZINC000028568834 563070147 /nfs/dbraw/zinc/07/01/47/563070147.db2.gz GRRGEIIPSQHREY-DGIFUFQNSA-N 1 1 485.628 4.477 1 0 JIAFMO C[C@@H]1CN([C@H](c2ccc3c(c2)C[N@H+](CC(=O)[O-])C3)c2cccc(O)c2)[C@@H](C)C[NH+]1Cc1ccccc1 ZINC000028568834 563070148 /nfs/dbraw/zinc/07/01/48/563070148.db2.gz GRRGEIIPSQHREY-DGIFUFQNSA-N 1 1 485.628 4.477 1 0 JIAFMO Cc1cc(-c2ccc3c(c2)CC[N@@H+](CCCSc2nnc(-c4ccccn4)n2C)CC3)no1 ZINC000028712468 563077032 /nfs/dbraw/zinc/07/70/32/563077032.db2.gz PZBTVBSLNQDOCG-UHFFFAOYSA-N 1 1 460.607 4.424 1 0 JIAFMO Cc1cc(-c2ccc3c(c2)CC[N@H+](CCCSc2nnc(-c4ocnc4C)n2C)CC3)n(C)n1 ZINC000028712502 563077078 /nfs/dbraw/zinc/07/70/78/563077078.db2.gz RHHJVFYYCJWYII-UHFFFAOYSA-N 1 1 477.638 4.070 1 0 JIAFMO CCc1nc2cc3c(cc2o1)CC[N@@H+](CCCSc1nnc(-c2ocnc2C)n1C)CC3 ZINC000029126761 563095235 /nfs/dbraw/zinc/09/52/35/563095235.db2.gz UALAMQRWRIVLLQ-UHFFFAOYSA-N 1 1 452.584 4.065 1 0 JIAFMO COc1cc2c(cc1OC)CC(=O)N(CCC[N@@H+](C)CCc1ccc(C(C)(C)C)cc1)CC2 ZINC000029316950 563100069 /nfs/dbraw/zinc/10/00/69/563100069.db2.gz MEKFOLBOAPXOCE-UHFFFAOYSA-N 1 1 452.639 4.493 1 0 JIAFMO Cc1ccc(NC(=O)c2ccnc(N3CC[NH+](C)CC3)c2)cc1-c1ccc(C(=O)NCC2CC2)cc1 ZINC000040407575 563140354 /nfs/dbraw/zinc/14/03/54/563140354.db2.gz ZZAALKZEEDABCI-UHFFFAOYSA-N 1 1 483.616 4.201 1 0 JIAFMO COc1ccc2[nH]cc(CCC[N@@H+](C3CCC3)[C@@H]3COc4c(F)ccc(C(N)=O)c4C3)c2c1 ZINC000040413647 563141191 /nfs/dbraw/zinc/14/11/91/563141191.db2.gz WNAOOYIEDUVWJW-SFHVURJKSA-N 1 1 451.542 4.205 1 0 in-vitro JIAFMO C[NH+](C)CCCOc1cccc(CN2CC[C@H](NC(=O)c3ccc(Cl)c(Cl)c3)C2)c1 ZINC000040934243 563157329 /nfs/dbraw/zinc/15/73/29/563157329.db2.gz XNWHIBBXUYCAME-IBGZPJMESA-N 1 1 450.410 4.328 1 0 JIAFMO NC(=O)c1ccc(F)c2c1C[C@H]([N@@H+](CCCc1c[nH]c3c1cc(F)cc3F)C1CCC1)CO2 ZINC000040938829 563158619 /nfs/dbraw/zinc/15/86/19/563158619.db2.gz WQPHROPLMJSADO-KRWDZBQOSA-N 1 1 457.496 4.475 1 0 JIAFMO NC(=O)CN1CCC[C@@](c2ccccc2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C1 ZINC000040975095 563161907 /nfs/dbraw/zinc/16/19/07/563161907.db2.gz YPIYIPYCTOJYAU-RUZDIDTESA-N 1 1 470.455 4.180 1 0 JIAFMO NC(=O)C[N@@H+]1CCC[C@@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1 ZINC000040975095 563161909 /nfs/dbraw/zinc/16/19/09/563161909.db2.gz YPIYIPYCTOJYAU-RUZDIDTESA-N 1 1 470.455 4.180 1 0 JIAFMO NC(=O)C[N@H+]1CCC[C@@](c2ccccc2)(C2CCN(Cc3ccc(Br)cc3)CC2)C1 ZINC000040975095 563161911 /nfs/dbraw/zinc/16/19/11/563161911.db2.gz YPIYIPYCTOJYAU-RUZDIDTESA-N 1 1 470.455 4.180 1 0 JIAFMO COc1ccc2c3c(n4c2c1CCC4)[C@@H]1Oc2c4c(ccc2O)C[C@H]2[N@H+](CC5CC5)CC[C@]41[C@@]2(O)C3 ZINC000042888127 563163374 /nfs/dbraw/zinc/16/33/74/563163374.db2.gz CJUGQHCPVJOLST-UJLGHMMASA-N 1 1 484.596 4.001 1 0 JIAFMO Cn1nccc1C(=O)NCC[NH2+]Cc1ccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1 ZINC000045190265 563175553 /nfs/dbraw/zinc/17/55/53/563175553.db2.gz GMUSLHXAYQNIME-UHFFFAOYSA-N 1 1 468.536 4.289 1 0 JIAFMO CC(C)(CNC(=O)[C@H]1CCCC[NH2+]1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1 ZINC000045228858 563180561 /nfs/dbraw/zinc/18/05/61/563180561.db2.gz RTXIGAYXHFNRSZ-GOSISDBHSA-N 1 1 453.974 4.034 1 0 JIAFMO COc1cccc([C@]2(C)CC[N@@H+](C[C@@H](NC(=O)[C@H]3Cc4ccc(O)cc4CN3C)C(C)C)C[C@@H]2C)c1 ZINC000045284165 563183601 /nfs/dbraw/zinc/18/36/01/563183601.db2.gz HDFZSPOXCKZBCR-XNCYAKTISA-N 1 1 493.692 4.198 1 0 JIAFMO CC(C)(CNC(=O)[C@@H]1CCCC[NH2+]1)c1nc(-c2ccc(Cl)c(O)c2)c(-c2ccncc2)[nH]1 ZINC000045302835 563186843 /nfs/dbraw/zinc/18/68/43/563186843.db2.gz RTXIGAYXHFNRSZ-SFHVURJKSA-N 1 1 453.974 4.034 1 0 JIAFMO Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(NC(=O)c4ccc(C[NH+]5CCN(C)CC5)cc4)cc32)[nH]1 ZINC000045366260 563193029 /nfs/dbraw/zinc/19/30/29/563193029.db2.gz OAOIBNCLBKKVQA-JLPGSUDCSA-N 1 1 469.589 4.124 1 0 JIAFMO C[N@H+]1CCC[C@@H]1CCNc1ncc(C(=O)NCc2ccccc2)c(NCC2CCCCC2)n1 ZINC000045373384 563193935 /nfs/dbraw/zinc/19/39/35/563193935.db2.gz SBTJQWQTXADZAD-JOCHJYFZSA-N 1 1 450.631 4.295 1 0 JIAFMO CCC[N@H+](CCN1CCN(c2cc[nH+]c3c([O-])cccc23)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000045374156 563194104 /nfs/dbraw/zinc/19/41/04/563194104.db2.gz SWEZRIWMOXWKPT-JOCHJYFZSA-N 1 1 460.622 4.038 1 0 JIAFMO CCC[N@@H+](CCN1CCN(c2cc[nH+]c3c([O-])cccc23)CC1)[C@@H]1CCc2c(O)cccc2C1 ZINC000045374156 563194105 /nfs/dbraw/zinc/19/41/05/563194105.db2.gz SWEZRIWMOXWKPT-JOCHJYFZSA-N 1 1 460.622 4.038 1 0 JIAFMO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)NCc2ccccc2)cc1 ZINC000045496772 563195833 /nfs/dbraw/zinc/19/58/33/563195833.db2.gz PVPYGDJQVLVJGW-RUZDIDTESA-N 1 1 460.574 4.171 1 0 JIAFMO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)NCc2ccccc2)cc1 ZINC000045496772 563195834 /nfs/dbraw/zinc/19/58/34/563195834.db2.gz PVPYGDJQVLVJGW-RUZDIDTESA-N 1 1 460.574 4.171 1 0 JIAFMO CCCCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@H+](Cc2[nH]cnc2C)CC3)cc1 ZINC000049014400 563197114 /nfs/dbraw/zinc/19/71/14/563197114.db2.gz APDFBNVDTYKUDI-UHFFFAOYSA-N 1 1 452.624 4.462 1 0 JIAFMO OCC[NH+]1CCN(C2=Nc3ccc(Br)cc3CC=C2c2ccc(Cl)cc2)CC1 ZINC000053084316 563205034 /nfs/dbraw/zinc/20/50/34/563205034.db2.gz VLAGGDSCMLXQFC-UHFFFAOYSA-N 1 1 460.803 4.382 1 0 JIAFMO OC[C@@]1(CCCCc2ccccc2)C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@@H](O5)[C@@H]1O ZINC000058534991 563206953 /nfs/dbraw/zinc/20/69/53/563206953.db2.gz SKIDMCPEQHYTLO-UHSDMLCYSA-N 1 1 489.656 4.204 1 0 JIAFMO COCCN1C(=O)c2ccccc2[C@H](C(=O)N2CC[NH+](Cc3ccccc3)CC2)[C@@H]1c1cccs1 ZINC000020508061 523809915 /nfs/dbraw/zinc/80/99/15/523809915.db2.gz AQNDTCSNKXPALN-UIOOFZCWSA-N 1 1 489.641 4.020 1 0 JIAFMO CS(=O)(=O)CC[NH2+]Cc1nc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cs1 ZINC000013487748 562967890 /nfs/dbraw/zinc/96/78/90/562967890.db2.gz BNEUQUONQBLCSG-UHFFFAOYSA-N 1 1 492.001 4.424 1 0 JIAFMO Cc1ccc(-c2cc3[nH]c(=O)n(CCC[NH+]4CCN(c5ccccc5Cl)CC4)c(=O)c3[nH]2)cc1 ZINC000013641906 562980297 /nfs/dbraw/zinc/98/02/97/562980297.db2.gz LJPDJPUNQXXBAB-UHFFFAOYSA-N 1 1 477.996 4.271 1 0 JIAFMO COc1cc(OC)c([C@@H](CC[NH+]2CCOCC2)c2ccc(N(C)C)cc2)c2oc(=O)cc(C)c12 ZINC000013661160 562982244 /nfs/dbraw/zinc/98/22/44/562982244.db2.gz PAJCYKYACUVGCG-NRFANRHFSA-N 1 1 466.578 4.039 3 0 JIAFMO COc1cccc2c1CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4cc(-c5ccccc5)sc4c3=O)C[C@@H]21 ZINC000013863016 563003279 /nfs/dbraw/zinc/00/32/79/563003279.db2.gz HKSUNNWTUBMNAB-GHTZIAJQSA-N 1 1 473.598 4.089 1 0 JIAFMO CCC[NH+](CCC)CCCNC(=S)Nc1ccc2nc(N3CCN(C)CC3)cc(C)c2c1 ZINC000015961511 563012683 /nfs/dbraw/zinc/01/26/83/563012683.db2.gz KCSOAGQWVXHKBQ-UHFFFAOYSA-N 1 1 456.704 4.094 3 0 JIAFMO COc1cc2c(cc1OCCC[NH+]1CCN(C)CC1)ncnc2Nc1ccc(Cl)cc1F ZINC000022925289 563017519 /nfs/dbraw/zinc/01/75/19/563017519.db2.gz LSHMOEOLVFEUHJ-UHFFFAOYSA-N 1 1 459.953 4.191 1 0 JIAFMO CN1CC[NH+](CCCOc2ccc3c(c2)nccc3-c2c3n(nc2-c2ccccn2)CCC3)CC1 ZINC000023360652 563020125 /nfs/dbraw/zinc/02/01/25/563020125.db2.gz XUNIUWPTUZPEDT-UHFFFAOYSA-N 1 1 468.605 4.123 1 0 JIAFMO CCC[N@@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)C[C@H]1COc2cccc(OC)c2C1 ZINC000026015484 563021852 /nfs/dbraw/zinc/02/18/52/563021852.db2.gz PXTNZNWAFOHMBS-NRFANRHFSA-N 1 1 456.627 4.448 1 0 JIAFMO O=C(/C=C/c1cncc(O)c1)NCCCC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000027705445 563049527 /nfs/dbraw/zinc/04/95/27/563049527.db2.gz KGTHWYDXXDPWIF-BUHFOSPRSA-N 1 1 470.617 4.104 1 0 JIAFMO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)C[N@@H+](C)[C@@H]1C2 ZINC000028950370 563087012 /nfs/dbraw/zinc/08/70/12/563087012.db2.gz OLESECYJSQJLTK-YOSAUDMPSA-N 1 1 487.566 4.098 1 0 JIAFMO CC(C)NC(=O)c1ccc(CC2CC[NH+](C3CCN(C(=O)c4cccc5[nH]cnc54)CC3)CC2)cc1 ZINC000029481648 563105327 /nfs/dbraw/zinc/10/53/27/563105327.db2.gz SJAZZRHNMWEHRA-UHFFFAOYSA-N 1 1 487.648 4.260 1 0 JIAFMO O=C1CNC(=O)N1CCCCCC[N@H+]1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@@H]2C1 ZINC000029549723 563106200 /nfs/dbraw/zinc/10/62/00/563106200.db2.gz VGQADOOVESUGBM-ZJSXRUAMSA-N 1 1 468.548 4.387 1 0 JIAFMO O=c1[nH]c2c(s1)c([C@@H](O)C[NH2+]CCCSCCOCCc1cccc3ccccc31)ccc2O ZINC000034894741 563117424 /nfs/dbraw/zinc/11/74/24/563117424.db2.gz FAXCNWHLDSZHPC-QHCPKHFHSA-N 1 1 498.670 4.454 1 0 JIAFMO CC(=O)N1CC[NH+](Cc2ccc3c(c2)CC[C@H](N(C)C(=O)c2ccc(-c4ccccn4)cc2)C3)CC1 ZINC000038149886 563132301 /nfs/dbraw/zinc/13/23/01/563132301.db2.gz NNPLHKJFMDINKF-NDEPHWFRSA-N 1 1 482.628 4.042 1 0 JIAFMO Cc1cccc(C)c1C(=O)N1CCC([N@H+]2CC[C@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1 ZINC000040895845 563153905 /nfs/dbraw/zinc/15/39/05/563153905.db2.gz JMJZSLIIHVSDBK-SANMLTNESA-N 1 1 459.634 4.421 1 0 JIAFMO CCC[N@@H+](Cc1ccccc1Br)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040915655 563155573 /nfs/dbraw/zinc/15/55/73/563155573.db2.gz GVOOWHRYAVMNOF-NRFANRHFSA-N 1 1 465.342 4.119 1 0 JIAFMO O=C1CC[C@](c2ccc(F)cc2F)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C(=O)N1 ZINC000040957173 563161097 /nfs/dbraw/zinc/16/10/97/563161097.db2.gz BJFMBQBPMWUGFF-HSZRJFAPSA-N 1 1 477.349 4.314 1 0 JIAFMO CC[C@@](C)(CC[NH+]1CCOCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1 ZINC000043206245 563168656 /nfs/dbraw/zinc/16/86/56/563168656.db2.gz FWHNGUFKFXDMER-NDEPHWFRSA-N 1 1 467.654 4.338 1 0 in-vitro JIAFMO O[C@H](COc1ccccc1-c1nc2ccccc2o1)CN1CCC[N@@H+](CCc2ccccc2)CC1 ZINC000045226829 563179768 /nfs/dbraw/zinc/17/97/68/563179768.db2.gz SLDFMVOGHMBAAX-DEOSSOPVSA-N 1 1 471.601 4.485 1 0 JIAFMO O[C@H](COc1ccccc1-c1nc2ccccc2o1)C[N@@H+]1CCCN(CCc2ccccc2)CC1 ZINC000045226829 563179770 /nfs/dbraw/zinc/17/97/70/563179770.db2.gz 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ZINC000085511852 560073716 /nfs/dbraw/zinc/07/37/16/560073716.db2.gz PHZITYJHCYPBFZ-AINPQWOISA-N 1 1 495.616 4.029 1 0 biogenic,in-vitro JIAFMO CC(C)Oc1ccccc1N1CC[NH+](Cc2ccc(CN3CCCCCCC3=O)n2C)CC1 ZINC000013449406 562964597 /nfs/dbraw/zinc/96/45/97/562964597.db2.gz SJPZXDLVLGJNJW-UHFFFAOYSA-N 1 1 452.643 4.427 1 0 JIAFMO CN(C)C(=O)Cn1c2ccccc2c2c1C[N@@H+](CCCC[C@@]13CCCc4cccc(c41)NC3=O)CC2 ZINC000013473738 562966343 /nfs/dbraw/zinc/96/63/43/562966343.db2.gz PLMVUIYPVWTUCU-SSEXGKCCSA-N 1 1 484.644 4.484 1 0 JIAFMO CN(C)C(=O)Cn1c2ccccc2c2c1C[N@H+](CCCC[C@@]13CCCc4cccc(c41)NC3=O)CC2 ZINC000013473738 562966344 /nfs/dbraw/zinc/96/63/44/562966344.db2.gz PLMVUIYPVWTUCU-SSEXGKCCSA-N 1 1 484.644 4.484 1 0 JIAFMO CC(C)(C[NH2+]CCc1ccc(O)c2[nH]c(=O)sc21)CSCCOCCc1ccccc1N ZINC000013524264 562971279 /nfs/dbraw/zinc/97/12/79/562971279.db2.gz WVEVYONTFWPTNL-UHFFFAOYSA-N 1 1 475.680 4.028 1 0 JIAFMO COc1ccc(Cl)cc1N1CC[NH+](CCCn2nc(-c3ccccc3)c3c(C)onc3c2=O)CC1 ZINC000013558471 562974406 /nfs/dbraw/zinc/97/44/06/562974406.db2.gz BTWXPULWZUPULT-UHFFFAOYSA-N 1 1 493.995 4.234 1 0 JIAFMO COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@@H+](CCCOc3ccc4[nH]ccc4c3)C1)CC2 ZINC000013558964 562974607 /nfs/dbraw/zinc/97/46/07/562974607.db2.gz GFDSOEVUTCNTBH-NRFANRHFSA-N 1 1 463.578 4.117 1 0 JIAFMO COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@@H+](CCCOc3ccc(OC(C)C)cc3)C1)CC2 ZINC000013558942 562974624 /nfs/dbraw/zinc/97/46/24/562974624.db2.gz FGPFKKBVVGHQQB-JOCHJYFZSA-N 1 1 482.621 4.423 1 0 JIAFMO Cc1[nH+]ccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)cc1 ZINC000013611516 562979432 /nfs/dbraw/zinc/97/94/32/562979432.db2.gz PYSZDOCTWCNJRK-UHFFFAOYSA-N 1 1 467.411 4.361 1 0 JIAFMO Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H]([N@H+](C)CC(N)=O)c3ccccc32)cc1 ZINC000013757999 562988941 /nfs/dbraw/zinc/98/89/41/562988941.db2.gz HCHRHEOEQGZPRT-XMMPIXPASA-N 1 1 470.573 4.146 1 0 JIAFMO Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@@H]([N@@H+](C)CC(N)=O)c3ccccc32)cc1 ZINC000013757999 562988942 /nfs/dbraw/zinc/98/89/42/562988942.db2.gz HCHRHEOEQGZPRT-XMMPIXPASA-N 1 1 470.573 4.146 1 0 JIAFMO Oc1ccc2c3c1O[C@H]1c4nccc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000013800202 562993771 /nfs/dbraw/zinc/99/37/71/562993771.db2.gz DKEIJHBYXUNGCD-FQYQUSJJSA-N 1 1 452.554 4.153 1 0 JIAFMO Brc1cccc(Nc2ncnc3cc4c(ccn4CC[NH+]4CCOCC4)cc32)c1 ZINC000021289242 563016666 /nfs/dbraw/zinc/01/66/66/563016666.db2.gz SZOXQULADAMXOQ-UHFFFAOYSA-N 1 1 452.356 4.423 1 0 JIAFMO O[C@H](CCN1CC[NH+](CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1ccco1 ZINC000022927428 563017870 /nfs/dbraw/zinc/01/78/70/563017870.db2.gz VVGGTFABAXUKNX-XMMPIXPASA-N 1 1 456.533 4.405 1 0 JIAFMO CN(C)C[C@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000022939391 563019365 /nfs/dbraw/zinc/01/93/65/563019365.db2.gz BWZDZVYAFFWRJC-NDEPHWFRSA-N 1 1 471.653 4.038 1 0 JIAFMO CC1(C)CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCC[N@@H+](CCCc3ccccc3)C2)C1=O ZINC000027206194 563041742 /nfs/dbraw/zinc/04/17/42/563041742.db2.gz RYQPJXOPUYSISP-QFIPXVFZSA-N 1 1 462.590 4.478 1 0 JIAFMO CC(=O)Nc1cccc([C@@H](C[N@H+]2CC[C@H](O)C2)N(C)C(=O)C(c2ccccc2)c2ccccc2)c1 ZINC000027741574 563051096 /nfs/dbraw/zinc/05/10/96/563051096.db2.gz HNNRHYCRMKQZLP-RRPNLBNLSA-N 1 1 471.601 4.043 1 0 JIAFMO CCc1cc(NC(=O)N[C@@H]2CCC[N@@H+](CCCCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 ZINC000028331792 563059606 /nfs/dbraw/zinc/05/96/06/563059606.db2.gz PMCOYPWUSGAIJE-HSZRJFAPSA-N 1 1 479.604 4.187 1 0 JIAFMO COc1cccc2c1CC[C@H]1C[N@@H+](CCCCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]21 ZINC000029341627 563101080 /nfs/dbraw/zinc/10/10/80/563101080.db2.gz PJUNYVKXGHDWBR-UWJYYQICSA-N 1 1 475.614 4.355 1 0 JIAFMO O=C(NC(=O)c1ccc(OC(F)(F)F)cc1)Nc1cccc([C@@H]2CN3CCSC3=[NH+]2)c1 ZINC000029390817 563101662 /nfs/dbraw/zinc/10/16/62/563101662.db2.gz JNJVSCPGNSFXQT-INIZCTEOSA-N 1 1 450.442 4.007 1 0 JIAFMO CCOC(=O)C1=C(COCCn2cc[nH+]c2C)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000029481973 563105356 /nfs/dbraw/zinc/10/53/56/563105356.db2.gz NVPWZBXCDYBIHN-PZJQAWQVSA-N 1 1 473.957 4.353 1 0 JIAFMO CC(=O)c1cc(NC(=O)NCCC[C@H]2C[C@H](Cc3ccc(F)cc3)CC[N@H+]2CCO)cc(C(C)=O)c1 ZINC000036093268 563122217 /nfs/dbraw/zinc/12/22/17/563122217.db2.gz KHIUUVSTTUGPRZ-CUNXSJBXSA-N 1 1 497.611 4.448 1 0 JIAFMO Cc1cccc(C)c1C(=O)N1CCC([N@H+]2CC[C@@H](N(Cc3ccccc3)C(=O)C3CC3)C2)CC1 ZINC000040895086 563153798 /nfs/dbraw/zinc/15/37/98/563153798.db2.gz JMJZSLIIHVSDBK-AREMUKBSSA-N 1 1 459.634 4.421 1 0 JIAFMO COc1cc2c(cc1OCC[NH+]1CCCCC1)-c1n[nH]c(-c3ccc(OCC(C)=O)cc3)c1C2 ZINC000043068874 563166152 /nfs/dbraw/zinc/16/61/52/563166152.db2.gz LKTIUVNFFOUCAK-UHFFFAOYSA-N 1 1 461.562 4.489 1 0 JIAFMO Cc1cc(-c2ccc(C[NH2+]Cc3ccsc3)cc2)ccc1S(=O)(=O)NCCN1CCCC1 ZINC000045166950 563172859 /nfs/dbraw/zinc/17/28/59/563172859.db2.gz UTYZHXJCQPFTNO-UHFFFAOYSA-N 1 1 469.676 4.387 1 0 JIAFMO COc1cc(C[N@H+]2CC[C@@H](N3CCc4cc(NC(=O)c5cc(C)on5)ccc43)C2)ccc1F ZINC000045202383 563178669 /nfs/dbraw/zinc/17/86/69/563178669.db2.gz OXUNIQNFLKMORM-HXUWFJFHSA-N 1 1 450.514 4.020 1 0 JIAFMO CS(=O)(=O)NCCC[NH2+]Cc1cccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)c1 ZINC000045229001 563180630 /nfs/dbraw/zinc/18/06/30/563180630.db2.gz PXUKRHVEMNXIHV-UHFFFAOYSA-N 1 1 452.555 4.065 1 0 JIAFMO O=C1COC2(CN1[C@@H]1CC[N@@H+](Cc3ccc(O)c(Cl)c3)C1)c1ccccc1-c1ccccc12 ZINC000045323812 563188887 /nfs/dbraw/zinc/18/88/87/563188887.db2.gz ZPUGIYRWELBSBR-LJQANCHMSA-N 1 1 460.961 4.403 1 0 JIAFMO O=C1COC2(CN1[C@@H]1CC[N@H+](Cc3ccc(O)c(Cl)c3)C1)c1ccccc1-c1ccccc12 ZINC000045323812 563188888 /nfs/dbraw/zinc/18/88/88/563188888.db2.gz ZPUGIYRWELBSBR-LJQANCHMSA-N 1 1 460.961 4.403 1 0 JIAFMO O=C(c1csc(-c2cccnc2)n1)N1CCc2cc3nccc(N4CC[N@H+]5CCC[C@H]5C4)c3cc21 ZINC000045324407 563189151 /nfs/dbraw/zinc/18/91/51/563189151.db2.gz JYVHDSYKCFNNDO-FQEVSTJZSA-N 1 1 482.613 4.241 1 0 JIAFMO COc1ccc([C@@]23C[C@@H]2C[N@@H+](CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1Cl ZINC000058519715 563206830 /nfs/dbraw/zinc/20/68/30/563206830.db2.gz DHOZKKHZCBDGEK-ZHRRBRCNSA-N 1 1 460.003 4.196 1 0 JIAFMO Cc1[nH+]c2ccc(C(=O)Nc3cccc(OCC(=O)N(C)C)c3)cn2c1N(C)CC1CCCCC1 ZINC000061895883 563209719 /nfs/dbraw/zinc/20/97/19/563209719.db2.gz SVUMULUMKQFDLE-UHFFFAOYSA-N 1 1 477.609 4.379 3 0 JIAFMO Cc1ccc(C(=O)NCCc2nnc3n2CC[N@H+](Cc2ccc4ccccc4c2)CC3)c(C)c1 ZINC000011978172 562958123 /nfs/dbraw/zinc/95/81/23/562958123.db2.gz KIPINZGDSJKXLH-UHFFFAOYSA-N 1 1 453.590 4.079 1 0 JIAFMO Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H]([N@H+](C)CC(N)=O)c3ccccc32)cc1 ZINC000013758002 562988929 /nfs/dbraw/zinc/98/89/29/562988929.db2.gz HCHRHEOEQGZPRT-DEOSSOPVSA-N 1 1 470.573 4.146 1 0 JIAFMO Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H]([N@@H+](C)CC(N)=O)c3ccccc32)cc1 ZINC000013758002 562988930 /nfs/dbraw/zinc/98/89/30/562988930.db2.gz HCHRHEOEQGZPRT-DEOSSOPVSA-N 1 1 470.573 4.146 1 0 JIAFMO C[N@H+]1CCC[C@@H](CC(=O)N2CCN([C@@H]3c4ccc(Cl)cc4C=Cc4cccnc43)CC2)C1 ZINC000013778974 562991235 /nfs/dbraw/zinc/99/12/35/562991235.db2.gz DTACAHMZFMCUJP-AFMDSPMNSA-N 1 1 451.014 4.184 1 0 JIAFMO CCN(c1[nH+]cccc1CC(C)C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013801185 562993990 /nfs/dbraw/zinc/99/39/90/562993990.db2.gz GSMFRJRLFKAMMB-UHFFFAOYSA-N 1 1 497.665 4.264 1 0 JIAFMO OCCN(CCCn1c2ccccc2nc1C(F)(F)F)c1nc(C[NH+]2CCCCC2)cs1 ZINC000015924851 563011774 /nfs/dbraw/zinc/01/17/74/563011774.db2.gz OPJLRXKGHBFYME-UHFFFAOYSA-N 1 1 467.561 4.387 3 0 JIAFMO O[C@H](COc1cccc2ncccc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022934092 563018705 /nfs/dbraw/zinc/01/87/05/563018705.db2.gz AHUJPTIVDGIZLP-VWLOTQADSA-N 1 1 453.586 4.382 1 0 JIAFMO Oc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)[N@@H+](Cc2ccccc2)CC[C@]314 ZINC000026486850 563028436 /nfs/dbraw/zinc/02/84/36/563028436.db2.gz DAPVKCQHHYNRTJ-FQYQUSJJSA-N 1 1 450.538 4.363 1 0 JIAFMO Oc1ccc2c3c1O[C@@H]1c4nccc(-c5ccccc5)c4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000027109334 563040632 /nfs/dbraw/zinc/04/06/32/563040632.db2.gz DKEIJHBYXUNGCD-HYJYBNJOSA-N 1 1 452.554 4.153 1 0 JIAFMO C[C@H]1CN(c2nsc3ccccc32)CC[N@H+]1CCCCN1C(=O)CC2(CCCC2)CC1=O ZINC000027194592 563041115 /nfs/dbraw/zinc/04/11/15/563041115.db2.gz CHQUPBFWSFLZTG-IBGZPJMESA-N 1 1 454.640 4.296 1 0 JIAFMO COc1ccc(/C=C/C(=O)NCCCC[NH+]2CCN(C(c3ccccc3)c3ccccc3)CC2)cn1 ZINC000027657258 563049347 /nfs/dbraw/zinc/04/93/47/563049347.db2.gz XTJCHDWRHFTGSE-JQIJEIRASA-N 1 1 484.644 4.407 1 0 JIAFMO C=C1N=C(C)C(C(=O)OCC)[C@@H](c2ccccc2OC[C@H](O)C[NH2+]C(C)(C)C)C1C(=O)OCC ZINC000027719722 563050132 /nfs/dbraw/zinc/05/01/32/563050132.db2.gz IIDYZUATRJYDDM-DBUWLOGUSA-N 1 1 474.598 4.016 1 0 JIAFMO COc1ccc2c(c1OCc1ccccc1)C(=O)O[C@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000028477431 563066102 /nfs/dbraw/zinc/06/61/02/563066102.db2.gz LOHWLFWNGLVOPB-DNQXCXABSA-N 1 1 489.524 4.452 1 0 JIAFMO COc1ccc2c(c1OCc1ccccc1)C(=O)O[C@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000028477431 563066103 /nfs/dbraw/zinc/06/61/03/563066103.db2.gz LOHWLFWNGLVOPB-DNQXCXABSA-N 1 1 489.524 4.452 1 0 JIAFMO 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Fc1ccc([C@@H]2C[C@@H]([NH+]3CCN(CCN4CCCNC4=S)CC3)c3ccc(F)cc32)cc1 ZINC000022441348 563016979 /nfs/dbraw/zinc/01/69/79/563016979.db2.gz PBFXTDGYIRQFSK-LADGPHEKSA-N 1 1 456.606 4.151 1 0 JIAFMO CN1CC[NH+](Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1 ZINC000022794841 563017218 /nfs/dbraw/zinc/01/72/18/563017218.db2.gz JHMBUEWQJDGKGS-UHFFFAOYSA-N 1 1 479.588 4.282 1 0 in-vivo JIAFMO C[C@@H](C[NH+]1CCN(C[C@H](F)Cc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1F ZINC000022930998 563018406 /nfs/dbraw/zinc/01/84/06/563018406.db2.gz HXRYYKGJFXZVSL-PZJWPPBQSA-N 1 1 464.564 4.190 1 0 JIAFMO CN1CC[NH+](Cc2ccc(NC(=O)c3cc(-c4ccc5c(c4)OCO5)cnc3Cl)cc2)CC1 ZINC000022935319 563018941 /nfs/dbraw/zinc/01/89/41/563018941.db2.gz VTIOFDJDUXUMLQ-UHFFFAOYSA-N 1 1 464.953 4.130 1 0 JIAFMO O=S(=O)([N-]c1ccc2[nH+]ccc(N3CC[NH2+]CC3)c2c1)c1cccc2c(Cl)cccc21 ZINC000026728814 563034179 /nfs/dbraw/zinc/03/41/79/563034179.db2.gz FOOJGXCHTOFWKM-UHFFFAOYSA-N 1 1 452.967 4.252 1 0 JIAFMO CCc1cc(NC(=O)NC[C@H]2CCC[N@@H+](CCCc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1 ZINC000028342614 563060520 /nfs/dbraw/zinc/06/05/20/563060520.db2.gz ZNHOHPSHSBMVBS-OAQYLSRUSA-N 1 1 479.604 4.045 1 0 JIAFMO Cc1cccc(C)c1-c1cc(C)c2nc(Nc3ccc(C(=O)NN4CC[NH+](C)CC4)cc3)nnc2c1 ZINC000028702867 563074728 /nfs/dbraw/zinc/07/47/28/563074728.db2.gz JWNSXXDXAWRFHJ-UHFFFAOYSA-N 1 1 481.604 4.253 1 0 JIAFMO COc1ccccc1N1CC[NH+](C/C=C/CNC(=O)c2ccc3c(c2)Cc2ccccc2-3)CC1 ZINC000028711325 563076391 /nfs/dbraw/zinc/07/63/91/563076391.db2.gz UUYDEYACQFNFMI-VOTSOKGWSA-N 1 1 453.586 4.375 1 0 JIAFMO CC[N@@H+](CCCCOC(=O)c1ccc(OC)c(OC)c1)[C@H]1CCc2cc3c(cc2C1)OCO3 ZINC000028766500 563078717 /nfs/dbraw/zinc/07/87/17/563078717.db2.gz NICLIIXTMHASHP-NRFANRHFSA-N 1 1 455.551 4.249 1 0 JIAFMO CC(=O)c1sc(NC(=O)N[C@@H]2COCC[C@H]2C[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C ZINC000028975161 563090057 /nfs/dbraw/zinc/09/00/57/563090057.db2.gz JMTZNRURKTUFTP-JAXLGGSGSA-N 1 1 488.629 4.275 1 0 JIAFMO C[NH+]1CCN([C@H](C(=O)Nc2ccc(Cl)cc2)c2ccc(C(=O)Nc3ccccc3N)cc2)CC1 ZINC000028976564 563090162 /nfs/dbraw/zinc/09/01/62/563090162.db2.gz VPKAPNUBYRMMKZ-DEOSSOPVSA-N 1 1 477.996 4.102 1 0 JIAFMO CC[C@@H]1CCC[C@H](C2(CC(=O)N3C[C@H]4CC[C@@H](C3)[N@@H+]4C)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000029038558 563090752 /nfs/dbraw/zinc/09/07/52/563090752.db2.gz SVZZYOGCUPHRBU-CUDBPUKSSA-N 1 1 494.101 4.137 1 0 JIAFMO Cc1nc2cc3c(cc2s1)CC[N@H+](CCCSc1nnc(-c2ocnc2C)n1C)CC3 ZINC000029126801 563095318 /nfs/dbraw/zinc/09/53/18/563095318.db2.gz GNAFTHDBPJUMAT-UHFFFAOYSA-N 1 1 454.625 4.280 1 0 JIAFMO C[NH2+]Cc1cc(C(=O)N2CCCN(C3CC3)CC2)ccc1Oc1ccccc1OC(F)(F)F ZINC000029129760 563096803 /nfs/dbraw/zinc/09/68/03/563096803.db2.gz WRACQGSYQITGPK-UHFFFAOYSA-N 1 1 463.500 4.407 1 0 JIAFMO Oc1ccc2c3c1O[C@H]1c4[nH]c5c(cccc5Br)c4C[C@@]4(O)[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000029468503 563104324 /nfs/dbraw/zinc/10/43/24/563104324.db2.gz KXQMACNKPIFADJ-UAZYKBCHSA-N 1 1 493.401 4.335 1 0 JIAFMO NC(=[NH2+])c1ccc2[nH]c(-c3cc(-c4nn[nH]n4)cc(Br)c3O)c(Cc3ccccc3)c2c1 ZINC000029483481 563105414 /nfs/dbraw/zinc/10/54/14/563105414.db2.gz CHAKXPPMMOYNDT-UHFFFAOYSA-N 1 1 488.349 4.358 1 0 JIAFMO NC(=O)c1ccc(F)c2c1C[C@@H]([N@@H+](CC1CC1)C[C@@H]1CCc3[nH]c4ccc(F)cc4c3C1)CO2 ZINC000040848691 563149712 /nfs/dbraw/zinc/14/97/12/563149712.db2.gz RBRHSYULRVRCBX-SJLPKXTDSA-N 1 1 465.544 4.366 1 0 JIAFMO Cc1cc(-c2ccc(C[NH2+]C3Cc4ccccc4C3)cc2)ccc1S(=O)(=O)NCCN1CCCC1 ZINC000045189874 563175330 /nfs/dbraw/zinc/17/53/30/563175330.db2.gz HLWJGFHOOFLFNF-UHFFFAOYSA-N 1 1 489.685 4.293 1 0 JIAFMO C[N@@H+](Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000045253512 563182134 /nfs/dbraw/zinc/18/21/34/563182134.db2.gz ALMUAFMBTQXABU-SANMLTNESA-N 1 1 497.546 4.314 1 0 JIAFMO O=S(=O)(NCCN1CCCC1)c1cccc(-c2ccc(C[NH2+]Cc3ccsc3)cc2)c1 ZINC000045303043 563186920 /nfs/dbraw/zinc/18/69/20/563186920.db2.gz GHFVCNFHCXKBTN-UHFFFAOYSA-N 1 1 455.649 4.079 1 0 JIAFMO CS(=O)(=O)NCCC[NH2+]Cc1ccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)cc1 ZINC000045325165 563189407 /nfs/dbraw/zinc/18/94/07/563189407.db2.gz ZTCYWBGJEVILTL-UHFFFAOYSA-N 1 1 452.555 4.065 1 0 JIAFMO C=CC(=O)Nc1cc2c(cc1OCCC[NH+]1CCOCC1)ncnc2Cc1ccc(F)c(Cl)c1 ZINC000045495434 563195542 /nfs/dbraw/zinc/19/55/42/563195542.db2.gz POJLWIIYPDNVPE-UHFFFAOYSA-N 1 1 484.959 4.239 1 0 JIAFMO O=S(=O)(Nc1ccc2c(c1)CC[N@H+](Cc1cc[nH]n1)CC2)c1ccc(-c2ccccc2)cc1 ZINC000049110654 563202234 /nfs/dbraw/zinc/20/22/34/563202234.db2.gz GSIRAOVJCFHRIN-UHFFFAOYSA-N 1 1 458.587 4.478 1 0 JIAFMO Cc1c(C(=O)NCCC[NH+]2CCOCC2)oc2ccc3c(c12)[C@@H](O)CC1(CCCCCC1)O3 ZINC000020413281 525609204 /nfs/dbraw/zinc/60/92/04/525609204.db2.gz NPNYENISRPHSPZ-IBGZPJMESA-N 1 1 456.583 4.102 1 0 JIAFMO CC(C)[NH+]1CCC(C(=O)Nc2c(O)cc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)CC1 ZINC000000594981 562918279 /nfs/dbraw/zinc/91/82/79/562918279.db2.gz CSCHFAMAQJODMA-UHFFFAOYSA-N 1 1 451.354 4.405 1 0 JIAFMO COc1cccc2c3c(ccn([C@@H](c4ccccc4)c4ccccn4)c3=O)n(CC[NH+]3CCOCC3)c21 ZINC000013519859 562970684 /nfs/dbraw/zinc/97/06/84/562970684.db2.gz PFZTUPUICUYCOT-NDEPHWFRSA-N 1 1 494.595 4.330 1 0 JIAFMO COc1ccc2c3c1O[C@H]1c4ncc(-c5ccc(Cl)cc5)cc4C[C@@]4(O)[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000013559706 562974998 /nfs/dbraw/zinc/97/49/98/562974998.db2.gz GHRXFFIPNFMWLA-NVSKSXHLSA-N 1 1 460.961 4.330 1 0 JIAFMO COc1ccc(CC[N@@H+](C)CCN2C(=O)[C@H]3[C@@H](C2=O)C2c4ccccc4C3c3ccccc32)cc1OC ZINC000013687251 562984495 /nfs/dbraw/zinc/98/44/95/562984495.db2.gz SQDWWHCSJBNTLV-FZDFQQAASA-N 1 1 496.607 4.070 1 0 JIAFMO COc1cc(Br)c(OC)c(C(=O)NC[C@H]2CCC[N@@H+]2Cc2ccc(F)cc2)c1OC ZINC000013820613 562997524 /nfs/dbraw/zinc/99/75/24/562997524.db2.gz KNDXQXFWDHGPRX-MRXNPFEDSA-N 1 1 481.362 4.008 1 0 JIAFMO COc1cc(Br)c(OC)c(C(=O)NC[C@H]2CCC[N@H+]2Cc2ccc(F)cc2)c1OC ZINC000013820613 562997526 /nfs/dbraw/zinc/99/75/26/562997526.db2.gz KNDXQXFWDHGPRX-MRXNPFEDSA-N 1 1 481.362 4.008 1 0 JIAFMO COc1ccc([C@H]2[C@H](C(=O)N3CC[NH+](C)CC3)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000020104086 563015660 /nfs/dbraw/zinc/01/56/60/563015660.db2.gz HMYZTJXLAQXETO-FTJBHMTQSA-N 1 1 461.606 4.083 3 0 JIAFMO CN(C(=O)C(c1ccc(F)cc1)c1ccc(F)cc1)[C@H](C[N@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000027743393 563051070 /nfs/dbraw/zinc/05/10/70/563051070.db2.gz NRBACELXLTZJDX-LOSJGSFVSA-N 1 1 450.529 4.363 1 0 JIAFMO COc1ccc2c(CC[N@@H+](C)CCCN3CCc4cc(OC)c(OC)cc4CC3=O)csc2c1 ZINC000028100136 563055959 /nfs/dbraw/zinc/05/59/59/563055959.db2.gz DAGCZAKQBYAEOU-UHFFFAOYSA-N 1 1 482.646 4.419 1 0 JIAFMO COc1ccc2c(c1NCc1ccccc1)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@H+]1C ZINC000028639109 563072041 /nfs/dbraw/zinc/07/20/41/563072041.db2.gz YYKGEIBTSWCPNQ-RPBOFIJWSA-N 1 1 488.540 4.485 1 0 JIAFMO COc1ccc2c(c1NCc1ccccc1)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CC[N@@H+]1C ZINC000028639109 563072042 /nfs/dbraw/zinc/07/20/42/563072042.db2.gz YYKGEIBTSWCPNQ-RPBOFIJWSA-N 1 1 488.540 4.485 1 0 JIAFMO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2sc(C[N@H+](C)C[C@@H](O)c3ccccc3)cc21 ZINC000028822489 563081147 /nfs/dbraw/zinc/08/11/47/563081147.db2.gz PNHCUMVAJYVBFJ-HSZRJFAPSA-N 1 1 496.032 4.349 1 0 JIAFMO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2sc(C[N@@H+](C)C[C@@H](O)c3ccccc3)cc21 ZINC000028822489 563081149 /nfs/dbraw/zinc/08/11/49/563081149.db2.gz PNHCUMVAJYVBFJ-HSZRJFAPSA-N 1 1 496.032 4.349 1 0 JIAFMO CCOc1ccc(CC(=O)N2CCc3cc(OC)c(N4C[C@@H](C)[N@H+](C)[C@@H](C)C4)cc32)cc1Cl ZINC000028960686 563088918 /nfs/dbraw/zinc/08/89/18/563088918.db2.gz NXFLOCZVSFOJDQ-HDICACEKSA-N 1 1 472.029 4.408 1 0 JIAFMO COc1cc2c(cc1N1C[C@@H](C)[N@H+](C)[C@@H](C)C1)N(S(=O)(=O)c1ccc3ccccc3c1)CC2 ZINC000028960695 563088958 /nfs/dbraw/zinc/08/89/58/563088958.db2.gz DPBWBYIGPQXZBC-KDURUIRLSA-N 1 1 465.619 4.129 1 0 JIAFMO CC(=O)c1cc(NC(=O)N[C@H](C)C[C@@H](O)[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1 ZINC000029130000 563096893 /nfs/dbraw/zinc/09/68/93/563096893.db2.gz BIPWHXLJDZRBGR-FQHLQPMKSA-N 1 1 483.584 4.404 1 0 JIAFMO CC(=O)c1cc(NC(=O)N[C@@H](C)C[C@H](O)[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)=O)c1 ZINC000029129927 563096915 /nfs/dbraw/zinc/09/69/15/563096915.db2.gz BIPWHXLJDZRBGR-CWVVSJDFSA-N 1 1 483.584 4.404 1 0 JIAFMO COc1ccccc1C(=O)NN1c2ccc(Cl)cc2N=C(N2CC[NH+](C)CC2)c2ccccc21 ZINC000036089390 563122021 /nfs/dbraw/zinc/12/20/21/563122021.db2.gz HRMBIDRBEARFLN-UHFFFAOYSA-N 1 1 475.980 4.471 1 0 JIAFMO CCCC[N@@H+](CCc1ccc(Cl)c(Cl)c1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000038383143 563134144 /nfs/dbraw/zinc/13/41/44/563134144.db2.gz NHYMWKHINJIWJL-LJQANCHMSA-N 1 1 489.465 4.449 1 0 JIAFMO Cc1cc(NC(=O)CN2CC[NH+](C)CC2)c2cc(NC(=O)Nc3cccc(Cl)c3C)ccc2n1 ZINC000040395600 563139291 /nfs/dbraw/zinc/13/92/91/563139291.db2.gz SBXVCXRYKFSPDQ-UHFFFAOYSA-N 1 1 481.000 4.335 1 0 JIAFMO NC(=O)[C@H]1CCC[N@@H+](CCCOc2ccc(-n3c4ccc(F)cc4nc3-c3ccccn3)cc2)C1 ZINC000040424686 563142960 /nfs/dbraw/zinc/14/29/60/563142960.db2.gz WIVNJJUIRLDNAK-IBGZPJMESA-N 1 1 473.552 4.193 1 0 JIAFMO CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@H+]1CC1CCC1)[C@H]2O5 ZINC000040566989 563145958 /nfs/dbraw/zinc/14/59/58/563145958.db2.gz XFRNOGTUYKDYFW-VXVAYLJWSA-N 1 1 465.634 4.168 1 0 JIAFMO CC[NH+]1CCN(c2cc3[nH]c(S[C@@]4(C)CC[C@@H](NC(=O)OC)C4)nc3cc2Cl)CC1 ZINC000040874993 563152127 /nfs/dbraw/zinc/15/21/27/563152127.db2.gz CDOAKUQOANRBJU-SZNDQCEHSA-N 1 1 452.024 4.118 1 0 JIAFMO CC[NH+]1CCN(c2cc3nc(S[C@@]4(C)CC[C@@H](NC(=O)OC)C4)[nH]c3cc2Cl)CC1 ZINC000040874993 563152128 /nfs/dbraw/zinc/15/21/28/563152128.db2.gz CDOAKUQOANRBJU-SZNDQCEHSA-N 1 1 452.024 4.118 1 0 JIAFMO CC(C)[N@@H+](Cc1ccccc1Br)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040917853 563156038 /nfs/dbraw/zinc/15/60/38/563156038.db2.gz VQEUFKAZJQQRPS-NRFANRHFSA-N 1 1 465.342 4.117 1 0 JIAFMO CCOC(=O)c1c(=O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1NCC[C@@H]1CCC[N@H+]1C ZINC000040933134 563156728 /nfs/dbraw/zinc/15/67/28/563156728.db2.gz SFSVPKUSQYRTIX-IBGZPJMESA-N 1 1 478.618 4.431 1 0 JIAFMO COc1cc2nccc(C[N@@H+]3CCc4c(cccc4C(=O)Nc4ccccn4)C3)c2cc1OC ZINC000040956199 563160888 /nfs/dbraw/zinc/16/08/88/563160888.db2.gz WXRUUNZIRMNYJE-UHFFFAOYSA-N 1 1 454.530 4.458 1 0 JIAFMO COc1cc2nccc(C[N@H+]3CCc4c(cccc4C(=O)Nc4ccccn4)C3)c2cc1OC ZINC000040956199 563160889 /nfs/dbraw/zinc/16/08/89/563160889.db2.gz WXRUUNZIRMNYJE-UHFFFAOYSA-N 1 1 454.530 4.458 1 0 JIAFMO COc1ccc(C(=O)NCc2ccc(N)[nH+]c2C)cc1Nc1ncc(-c2cccc(N(C)C)c2)cn1 ZINC000045187279 563174330 /nfs/dbraw/zinc/17/43/30/563174330.db2.gz HGBIMYMKZJPQJW-UHFFFAOYSA-N 1 1 483.576 4.177 1 0 JIAFMO COc1ccc(-c2cccc(C[NH2+]Cc3ccc(F)cc3)c2)cc1S(=O)(=O)NCCN1CCCC1 ZINC000045201567 563178319 /nfs/dbraw/zinc/17/83/19/563178319.db2.gz VMLDEWLMUYOANY-UHFFFAOYSA-N 1 1 497.636 4.165 1 0 JIAFMO CS(=O)(=O)NCCC[NH2+]Cc1ccc(-c2cccc(-c3nc4ccc(F)cc4[nH]3)c2)cc1 ZINC000045210154 563179356 /nfs/dbraw/zinc/17/93/56/563179356.db2.gz PWSWDAMCBAYJGL-UHFFFAOYSA-N 1 1 452.555 4.065 1 0 JIAFMO Cc1cc(-c2cccc(C[NH2+]Cc3ccccc3)c2)ccc1S(=O)(=O)NCCN1CCCC1 ZINC000045228791 563180528 /nfs/dbraw/zinc/18/05/28/563180528.db2.gz TZLYDENKKZNBSR-UHFFFAOYSA-N 1 1 463.647 4.326 1 0 JIAFMO C[N@@H+](Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000045253510 563182214 /nfs/dbraw/zinc/18/22/14/563182214.db2.gz ALMUAFMBTQXABU-AREMUKBSSA-N 1 1 497.546 4.314 1 0 JIAFMO Cn1c([C@H](OCC(=O)N2CC[NH+](Cc3ccccc3)CC2)c2cccnc2)cc2ccccc21 ZINC000045368895 563193513 /nfs/dbraw/zinc/19/35/13/563193513.db2.gz AHUYUMVCEBSRID-MUUNZHRXSA-N 1 1 454.574 4.024 1 0 JIAFMO CCc1[nH+]ccn1C1CCN(C(=O)CCS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000045495028 563195498 /nfs/dbraw/zinc/19/54/98/563195498.db2.gz OPUYNBRINFEHOC-UHFFFAOYSA-N 1 1 459.999 4.280 1 0 JIAFMO Cc1cnc(-c2nnc(SCCC[N@H+]3C[C@@H]4C[C@]4(c4ccc(C(F)(F)F)cc4)C3)n2C)cn1 ZINC000049021078 563197736 /nfs/dbraw/zinc/19/77/36/563197736.db2.gz AEXFOTSQBUVBKJ-PGRDOPGGSA-N 1 1 474.556 4.355 1 0 JIAFMO CCC(=O)N1CC[NH+](CCCNc2nnc(-c3cccc(F)c3)c3c2cc2ccccn23)CC1 ZINC000049112480 563202472 /nfs/dbraw/zinc/20/24/72/563202472.db2.gz SSOREJZXANZCSA-UHFFFAOYSA-N 1 1 460.557 4.045 1 0 JIAFMO CC[C@H](c1nnc(SCC(=O)Nc2ccc(C(=O)Nc3ccccc3OC)cc2)o1)[NH+](C)C ZINC000002651005 562925805 /nfs/dbraw/zinc/92/58/05/562925805.db2.gz GMLGHRMUFHMIFQ-GOSISDBHSA-N 1 1 469.567 4.074 3 0 JIAFMO COc1ccc(-c2ccc3c(n2)CCCN3C[C@@H](O)CN2CCCc3[nH+]c(C)c(C)cc32)cc1 ZINC000008582439 562939656 /nfs/dbraw/zinc/93/96/56/562939656.db2.gz WTTDZBWUFFBFJV-JOCHJYFZSA-N 1 1 458.606 4.335 1 0 JIAFMO CCOc1ccccc1NC(=O)CSc1nc2ccccc2c2nc(CCn3c[nH+]cc3C)nn21 ZINC000008609669 562947329 /nfs/dbraw/zinc/94/73/29/562947329.db2.gz YTLHDTMWOGQRNV-UHFFFAOYSA-N 1 1 487.589 4.155 1 0 JIAFMO CC(C)(C)[C@H]1C=C(C(=O)N2CC[NH+](Cc3ccccc3)CC2)O[C@@H](OCc2ccc(CO)cc2)C1 ZINC000013656765 562981897 /nfs/dbraw/zinc/98/18/97/562981897.db2.gz ISRZOAVOMUSRGB-AHKZPQOWSA-N 1 1 478.633 4.333 3 0 JIAFMO CCc1cc([C@H]2SCC(=O)N2CCC[N@@H+](C)CCOc2ccc3c(c2)OCO3)cc(CC)c1O ZINC000013799698 562993729 /nfs/dbraw/zinc/99/37/29/562993729.db2.gz 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494.583 4.336 1 0 JIAFMO Cc1ccc(N2CCN(C(=O)[C@H]3[C@@H](c4ccc(Cl)cc4)CCN3C)CC2)c([C@@H]([NH3+])C(C)C)c1 ZINC000029041028 563091610 /nfs/dbraw/zinc/09/16/10/563091610.db2.gz HHPJEZNLVZUECA-ZSQFBXSQSA-N 1 1 469.073 4.441 1 0 JIAFMO Cc1cccc(Cl)c1S(=O)(=O)N1CCC([N@H+]2CC[C@](O)(c3ccc(Cl)cc3)C2)CC1 ZINC000029126028 563094991 /nfs/dbraw/zinc/09/49/91/563094991.db2.gz GACIWXWCIPVUAH-JOCHJYFZSA-N 1 1 469.434 4.048 1 0 JIAFMO C[NH+]1CCN(C2=Nc3ccccc3N(NC(=O)c3ccc4c(c3)OCO4)c3ccc(Cl)cc32)CC1 ZINC000036089406 563122025 /nfs/dbraw/zinc/12/20/25/563122025.db2.gz PWZNZURJFBVUCP-UHFFFAOYSA-N 1 1 489.963 4.191 1 0 JIAFMO CN1CC[NH+](CCCN(C(=O)Nc2ccc(F)c(Cl)c2)[C@@H]2CCc3ccc(N)cc3C2)CC1 ZINC000036351909 563127217 /nfs/dbraw/zinc/12/72/17/563127217.db2.gz AMCXJTXNFNTRKC-JOCHJYFZSA-N 1 1 474.024 4.090 1 0 JIAFMO CC(C)[N@@H+](Cc1ccc(Br)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000040379017 563137071 /nfs/dbraw/zinc/13/70/71/563137071.db2.gz REQWQXWXJFMGGM-NRFANRHFSA-N 1 1 465.342 4.117 1 0 JIAFMO 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ZINC000003938424 562930218 /nfs/dbraw/zinc/93/02/18/562930218.db2.gz VAEDYBLXCIOINJ-FQEVSTJZSA-N 1 1 450.564 4.378 1 0 JIAFMO CCCOc1ccc(OCCC[N@H+]2CCC[C@@H](N3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1 ZINC000013558940 562974612 /nfs/dbraw/zinc/97/46/12/562974612.db2.gz FOQDBYFSJXIQSE-JOCHJYFZSA-N 1 1 482.621 4.424 1 0 JIAFMO Cc1[nH]c2c(c1Cc1ccccc1)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]3CC1CC1)[C@H]2O5 ZINC000013762974 562990353 /nfs/dbraw/zinc/99/03/53/562990353.db2.gz PTRLFMOZDQWPIS-QVDUQQMDSA-N 1 1 468.597 4.319 1 0 JIAFMO CC[N@@H+]1[C@H](C)CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@@H]1C ZINC000013796118 562993175 /nfs/dbraw/zinc/99/31/75/562993175.db2.gz PVPIANQNAAKIIB-IYBDPMFKSA-N 1 1 474.005 4.336 1 0 JIAFMO C[N@@H+](CCCN1C(=O)CS[C@@H]1c1ccc(O)c(C(C)(C)C)c1)CCOc1ccc2c(c1)OCO2 ZINC000013799728 562993717 /nfs/dbraw/zinc/99/37/17/562993717.db2.gz UPSTUJUEBPRYHQ-RUZDIDTESA-N 1 1 486.634 4.393 1 0 JIAFMO C=CC(=O)Nc1nc2c(cc1/C=C/CC[NH+]1CCOCC1)ncnc2Nc1ccc(F)c(Cl)c1 ZINC000013806963 562995258 /nfs/dbraw/zinc/99/52/58/562995258.db2.gz DWKWPKBAUKFSKF-HWKANZROSA-N 1 1 482.947 4.421 1 0 JIAFMO O=C1NCCCN1CCN1CC[NH+]([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000022441357 563016971 /nfs/dbraw/zinc/01/69/71/563016971.db2.gz HSNXEFAUYFXJAP-LADGPHEKSA-N 1 1 456.993 4.089 1 0 JIAFMO CCN1CCN(CCN2CC[NH+]([C@@H]3C[C@@H](c4ccc(F)cc4)c4cc(Cl)ccc43)CC2)C1=O ZINC000022940759 563019594 /nfs/dbraw/zinc/01/95/94/563019594.db2.gz SFPIUNVSVANBEJ-UKILVPOCSA-N 1 1 471.020 4.431 1 0 JIAFMO O=C1NCCCN1CCN1CC[NH+]([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026661603 563032827 /nfs/dbraw/zinc/03/28/27/563032827.db2.gz HSNXEFAUYFXJAP-ISKFKSNPSA-N 1 1 456.993 4.089 1 0 JIAFMO C[C@H]1CCCC[N@H+]1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2=O ZINC000028884436 563084924 /nfs/dbraw/zinc/08/49/24/563084924.db2.gz VNUBHRBMRUDMKF-KRWDZBQOSA-N 1 1 453.970 4.131 1 0 JIAFMO O=C(NC(=O)c1ccc(C(=O)c2ccccc2)cc1)Nc1cccc([C@H]2CN3CCSC3=[NH+]2)c1 ZINC000029389314 563101559 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