smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2c(nc(-c3ccccc3)n2CCC[N@H+]2CCCC[C@H]2C)c(N2CCOCC2)n1 ZINC000008017451 132280653 /nfs/dbraw/zinc/28/06/53/132280653.db2.gz KQAXOVRIAHANRP-LJQANCHMSA-N 1 0 434.588 3.903 1 0 IHAFRO Cn1cc(C2=C(c3cn(C4CC[NH+](C)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 ZINC000000600534 562918597 /nfs/dbraw/zinc/91/85/97/562918597.db2.gz JQGRMZUVGWRDIV-UHFFFAOYSA-N 1 0 438.531 3.967 1 0 IHAFRO CCCC[C@@](C)(O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(ccc4O)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000003634630 562937157 /nfs/dbraw/zinc/93/71/57/562937157.db2.gz LZTLVWCCEHZVHM-YURBEMDOSA-N 1 0 425.569 3.554 1 0 IHAFRO COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000003811831 562938379 /nfs/dbraw/zinc/93/83/79/562938379.db2.gz CPVZPPFHQBIJNB-KRWDZBQOSA-N 1 0 427.932 3.701 1 0 investigational IHAFRO NC(=[NH2+])NCCCCN1c2ccccc2C(c2ccccc2)=N[C@H](Cc2ccccc2)C1=O ZINC000003941429 562939612 /nfs/dbraw/zinc/93/96/12/562939612.db2.gz MKHOQLFGKJSOSQ-HSZRJFAPSA-N 1 0 439.563 3.745 1 0 IHAFRO CC[NH+](CC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 ZINC000004057605 562941410 /nfs/dbraw/zinc/94/14/10/562941410.db2.gz UFOYWIYLZHUQFL-BJKOFHAPSA-N 1 0 432.568 3.547 3 0 IHAFRO Cc1nn(C)cc1CN1CCOc2ccc(C[NH+]3CCC(Oc4cccnc4)CC3)cc2C1 ZINC000012049323 562980610 /nfs/dbraw/zinc/98/06/10/562980610.db2.gz HREOFNFTMHUFJQ-UHFFFAOYSA-N 1 0 447.583 3.562 1 0 IHAFRO COc1ccc(C(=O)N[C@@H](Cn2ccnc2)C(C)(C)C)cc1OC1CC[NH+](C(C)C)CC1 ZINC000012304265 562981089 /nfs/dbraw/zinc/98/10/89/562981089.db2.gz COEMKDBQALGOAK-QHCPKHFHSA-N 1 0 442.604 3.988 3 0 IHAFRO COc1ccc([C@@H]2Cc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450536 562987251 /nfs/dbraw/zinc/98/72/51/562987251.db2.gz DFJKLTLXNZYVRM-RBBKRZOGSA-N 1 0 430.932 3.515 1 0 IHAFRO O=C1NCCN1CC[NH+]1CCN(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1 ZINC000013452405 562987442 /nfs/dbraw/zinc/98/74/42/562987442.db2.gz YWEZQLWOBZAAFY-UHFFFAOYSA-N 1 0 441.938 3.570 1 0 IHAFRO [NH3+]CCc1c[nH]c2ccc(C[C@H]3NC(=O)N(Cc4ccc(-c5ccccc5)cc4)C3=O)cc12 ZINC000013603518 562997047 /nfs/dbraw/zinc/99/70/47/562997047.db2.gz UBHVSBOKTAWDDY-RUZDIDTESA-N 1 0 438.531 3.999 1 0 IHAFRO C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@H](C)[NH2+]1 ZINC000013795969 563007264 /nfs/dbraw/zinc/00/72/64/563007264.db2.gz FVAOOUVFQCEVRD-KBPBESRZSA-N 1 0 445.951 3.603 1 0 IHAFRO COc1ccc(Br)c(OC)c1C(=O)NC[C@@H]1CCC[N@@H+]1Cc1ccccc1 ZINC000013820602 563009917 /nfs/dbraw/zinc/00/99/17/563009917.db2.gz BGNYQRZTZGGUOK-INIZCTEOSA-N 1 0 433.346 3.861 1 0 IHAFRO Cn1cc(C2=C(c3c4ccccc4n4c3C[C@@H](CC[NH3+])CC4)C(=O)NC2=O)c2ccccc21 ZINC000013861105 563012592 /nfs/dbraw/zinc/01/25/92/563012592.db2.gz YCZQYYJVJNOMIJ-INIZCTEOSA-N 1 0 438.531 3.611 1 0 IHAFRO COc1ccc(F)c(CN2CC[NH+](C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1 ZINC000022926689 563025922 /nfs/dbraw/zinc/02/59/22/563025922.db2.gz VQCLRBBNBBREIV-UHFFFAOYSA-N 1 0 442.531 3.511 1 0 IHAFRO OC1(c2ccc3c(c2)OCO3)CCC([NH+]2CCN(Cc3cc(F)ccc3F)CC2)CC1 ZINC000022926667 563025938 /nfs/dbraw/zinc/02/59/38/563025938.db2.gz JYGAJCKXKOAJLG-UHFFFAOYSA-N 1 0 430.495 3.642 1 0 IHAFRO O[C@@H]1CCC[C@@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927510 563026190 /nfs/dbraw/zinc/02/61/90/563026190.db2.gz UBLMDZRUCWDZNJ-ZJSXRUAMSA-N 1 0 430.539 3.849 1 0 IHAFRO C[N@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@H]1CCc2nc(N)ncc2C1 ZINC000026654992 563034800 /nfs/dbraw/zinc/03/48/00/563034800.db2.gz MXDNCXSBIMPXLA-QHCPKHFHSA-N 1 0 429.568 3.725 1 0 IHAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C[C@H](c1ccc(Br)cc1)[C@H](O)[C@@H]3O5 ZINC000026835453 563037299 /nfs/dbraw/zinc/03/72/99/563037299.db2.gz FTMOJONNELWCBK-SJBGRVAXSA-N 1 0 442.353 3.578 1 0 IHAFRO C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(Cc2ccccc2)cc1 ZINC000027204193 563040707 /nfs/dbraw/zinc/04/07/07/563040707.db2.gz UNLUMTYIPYQZRK-QGZVFWFLSA-N 1 0 429.524 3.560 1 0 IHAFRO COc1ccc([C@H]2Sc3c(F)cccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027734924 563046316 /nfs/dbraw/zinc/04/63/16/563046316.db2.gz KIJGKBAEJLZRTN-VQTJNVASSA-N 1 0 432.517 3.508 1 0 IHAFRO COc1ccc(-n2ccn(-c3cc(F)cc(F)c3)c2=O)cc1OCC[NH+]1CCCCC1 ZINC000028528613 563057292 /nfs/dbraw/zinc/05/72/92/563057292.db2.gz MEFXMBYDODZESE-UHFFFAOYSA-N 1 0 429.467 3.780 1 0 IHAFRO NC(=[NH2+])SCCOc1oc(=O)c2cc(NC(=O)NCc3ccccc3)ccc2c1Cl ZINC000028758784 563063542 /nfs/dbraw/zinc/06/35/42/563063542.db2.gz QDLSVWFPBSGKKN-UHFFFAOYSA-N 1 0 446.916 3.774 1 0 IHAFRO O[C@@H]1Cc2ccccc2C[C@H]1[NH+]1CCC(c2cccc(I)c2)CC1 ZINC000029053228 563073203 /nfs/dbraw/zinc/07/32/03/563073203.db2.gz PEISELQYVALLCE-NHCUHLMSSA-N 1 0 433.333 3.999 1 0 IHAFRO Cc1ccc(C(=O)N2CCN(c3ccc(OC4CC[NH+](C5CCC5)CC4)cc3)C(=O)C2)cc1 ZINC000028870356 563067481 /nfs/dbraw/zinc/06/74/81/563067481.db2.gz URFCVOJOOHEIPM-UHFFFAOYSA-N 1 0 447.579 3.880 1 0 IHAFRO COc1c(O)ccc2c1[C@]13CC[N@H+](CC4CC4)[C@H](C2)[C@]1(O)Cc1c2ccccc2[nH]c1C3 ZINC000028954052 563070006 /nfs/dbraw/zinc/07/00/06/563070006.db2.gz DCARXLWLPRTJDD-XSBVVTFOSA-N 1 0 430.548 3.690 1 0 IHAFRO COc1cccc2c1[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]1CC2 ZINC000029340676 563078506 /nfs/dbraw/zinc/07/85/06/563078506.db2.gz AUTDQXWEIXAWCN-WMZOPIPTSA-N 1 0 447.560 3.575 1 0 IHAFRO C[NH+](C)[C@@H]1CCN(c2cccc3nc(CN4CCC[C@H]5CCc6cccnc6[C@H]54)cn32)C1 ZINC000036477682 563095593 /nfs/dbraw/zinc/09/55/93/563095593.db2.gz AUTULOUVQMXQFP-HXAGEGRHSA-N 1 0 430.600 3.769 1 0 IHAFRO CCC[NH+]1CCN(/C=C2\N=C3CN=C(c4ccccc4)c4cc(Cl)ccc4N3C2=O)CC1 ZINC000039215745 563098847 /nfs/dbraw/zinc/09/88/47/563098847.db2.gz AFJGSQRHEBXBJB-FXBPSFAMSA-N 1 0 447.970 3.805 1 0 IHAFRO CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C[NH2+]Cc4ccncc4)cc3)c(F)c2)C(=O)O1 ZINC000040379097 563099357 /nfs/dbraw/zinc/09/93/57/563099357.db2.gz KNYNUZKNDGRWTK-QFIPXVFZSA-N 1 0 448.498 3.639 1 0 IHAFRO C[NH+](C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc3c(c2)CCCNC3=O)ncc1C(F)(F)F ZINC000040422980 563102491 /nfs/dbraw/zinc/10/24/91/563102491.db2.gz HZHMSBKFDZWRLC-QZTJIDSGSA-N 1 0 448.493 3.810 1 0 IHAFRO Cc1ccc2c(cccc2N2CC[N@H+](CCc3cccc4c3OCC(=O)N4C)[C@H](C)C2)n1 ZINC000040897213 563110582 /nfs/dbraw/zinc/11/05/82/563110582.db2.gz WNZKLSJSPOZSAM-LJQANCHMSA-N 1 0 430.552 3.652 1 0 IHAFRO C/C(=C\CC/C(=C/CS(=O)(=O)CCNC(N)=[NH2+])CO)CC[C@@]1(C)C(C)=CCC[C@@H]1C ZINC000040980925 563115592 /nfs/dbraw/zinc/11/55/92/563115592.db2.gz ZWSGURSNDHDWDQ-NOYHVFFISA-N 1 0 439.666 3.692 1 0 IHAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4nc5c(cccc5F)[nH]4)CC3)c2c1 ZINC000045168826 563122677 /nfs/dbraw/zinc/12/26/77/563122677.db2.gz RXISBZQAIHBBBJ-QHCPKHFHSA-N 1 0 449.530 3.546 1 0 IHAFRO CC[C@H]1C[N@@H+]2CC[C@@H]1C[C@H]2[C@H](O)c1cc(N2CCC(CO)CC2)nc2ccc(OC)cc21 ZINC000045229642 563125926 /nfs/dbraw/zinc/12/59/26/563125926.db2.gz SLQATEZWVYPFSB-QLFMASBFSA-N 1 0 439.600 3.606 1 0 IHAFRO Cc1c2ccccc2oc1CN(C)C(=O)/C=C/c1cnc2c(c1)CC1(CC[NH2+]CC1)C(=O)N2 ZINC000045324747 563130878 /nfs/dbraw/zinc/13/08/78/563130878.db2.gz SBALHPKLSNFVNC-BQYQJAHWSA-N 1 0 444.535 3.672 1 0 IHAFRO C[NH2+][C@@H](CC(C)C)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCCc1c[nH]c2ccccc12 ZINC000045484616 563134213 /nfs/dbraw/zinc/13/42/13/563134213.db2.gz SOIIKURIVIWMKK-DQEYMECFSA-N 1 0 448.611 3.530 1 0 IHAFRO Cc1ccccc1OCCCC[N@@H+](C)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049000139 563135259 /nfs/dbraw/zinc/13/52/59/563135259.db2.gz BBXQNKGWZJNUKH-QHCPKHFHSA-N 1 0 430.499 3.544 1 0 IHAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@H]3C[C@@]3(c3ccc(C)cc3F)C2)n1C ZINC000049046410 563136585 /nfs/dbraw/zinc/13/65/85/563136585.db2.gz QVNYQMPOJPXEFQ-OPAMFIHVSA-N 1 0 427.549 3.982 1 0 IHAFRO CCC(=O)N1C[C@H]2[C@H]([NH+]3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000049112775 563138425 /nfs/dbraw/zinc/13/84/25/563138425.db2.gz OVUUJSWTQQWBBJ-AHRSYUTCSA-N 1 0 438.399 3.612 1 0 IHAFRO COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)[N@@H+]2C/C=C/CF ZINC000058563667 563144446 /nfs/dbraw/zinc/14/44/46/563144446.db2.gz YANGDSFZAMQEBP-MBHMRJJTSA-N 1 0 443.300 3.926 1 0 IHAFRO CSc1ncnc2c1ncn2CCC[NH+]1CCN(Cc2cccc3ccccc32)CC1 ZINC000061922467 563149409 /nfs/dbraw/zinc/14/94/09/563149409.db2.gz IIXYGNGSZRUPMC-UHFFFAOYSA-N 1 0 432.597 3.909 3 0 IHAFRO O=C(N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1C[NH2+]CC1CC1 ZINC000071319367 563162237 /nfs/dbraw/zinc/16/22/37/563162237.db2.gz LMSJYUZNYIXVAJ-SJORKVTESA-N 1 0 437.462 3.893 1 0 IHAFRO C[NH+](C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccccc3)n[nH]c2C1(C)C)c1ccccc1 ZINC000084726009 563178160 /nfs/dbraw/zinc/17/81/60/563178160.db2.gz DRAPUDHCQNOIEX-HXUWFJFHSA-N 1 0 446.555 3.725 1 0 IHAFRO CS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@H]([NH3+])CC2 ZINC000088260537 563180067 /nfs/dbraw/zinc/18/00/67/563180067.db2.gz WUUAVEZVOITAFJ-FXAWDEMLSA-N 1 0 443.396 3.521 1 0 IHAFRO CCc1[nH]c2nc(Sc3ccc4cncnc4c3)nc(N3CC[C@@H]([NH3+])C3)c2c1Cl ZINC000095588623 563189434 /nfs/dbraw/zinc/18/94/34/563189434.db2.gz XZOQZFHFYYFURQ-GFCCVEGCSA-N 1 0 425.949 3.806 1 0 IHAFRO CCCCC[NH+]1CCN(CC(=O)Nc2nc3ccc(Br)cc3s2)CC1 ZINC000095593821 563190778 /nfs/dbraw/zinc/19/07/78/563190778.db2.gz XFQUEEMNJROJDA-UHFFFAOYSA-N 1 0 425.396 3.805 1 0 IHAFRO CN(C)C(=O)c1ccc(-c2ccc([C@H]3[C@H](CO)N4CCCC[N@H+](CC5CC5)C[C@@H]34)cc2)cc1 ZINC000095875026 563194868 /nfs/dbraw/zinc/19/48/68/563194868.db2.gz FYZZZDWKAPHWBL-GMQQYTKMSA-N 1 0 447.623 3.690 1 0 IHAFRO CCc1sc(-c2ccc(OC)c(OCCF)c2)nc1CSc1nc(N)cc(N)[nH+]1 ZINC000095921200 563195026 /nfs/dbraw/zinc/19/50/26/563195026.db2.gz BLYJASYJWHXVPZ-UHFFFAOYSA-N 1 0 435.550 3.976 1 0 in-vitro IHAFRO CC[NH+](CC)C[C@H](O)CN(Cc1ccc(OC)cc1)Cc1cc2ccccc2nc1OC ZINC000096939077 563199985 /nfs/dbraw/zinc/19/99/85/563199985.db2.gz CVBHIRIOQQPBCH-QHCPKHFHSA-N 1 0 437.584 3.957 1 0 IHAFRO C[C@@H]1CC[C@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000095919488 291372866 /nfs/dbraw/zinc/37/28/66/291372866.db2.gz IQDIERHFZVCNRZ-YEUIFFHHSA-N 1 0 429.645 3.886 1 0 biogenic,in-vitro IHAFRO O=C(c1ccc(F)cc1)C1CC[NH+](CCCOc2ccc3c(=O)c(CO)coc3c2)CC1 ZINC000003813788 562938442 /nfs/dbraw/zinc/93/84/42/562938442.db2.gz VPUQMKNAUIAUNU-UHFFFAOYSA-N 1 0 439.483 3.788 1 0 IHAFRO Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CC6)C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000003827348 562938974 /nfs/dbraw/zinc/93/89/74/562938974.db2.gz DBVSPUURNDDMFE-OZBXUNDUSA-N 1 0 440.543 3.602 1 0 IHAFRO CC[NH+](CC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 ZINC000004057606 562941398 /nfs/dbraw/zinc/94/13/98/562941398.db2.gz UFOYWIYLZHUQFL-RPWUZVMVSA-N 1 0 432.568 3.547 3 0 IHAFRO COc1ccc(N2CCc3c2[nH+]c(C)cc3-n2ccc(N3CCNC3=O)n2)c(C(F)F)c1 ZINC000006716354 562948239 /nfs/dbraw/zinc/94/82/39/562948239.db2.gz YKAASRYYLYOVIW-UHFFFAOYSA-N 1 0 440.454 3.746 1 0 IHAFRO COCc1ccc(C[NH+]2CCC(n3nccc3NC(=O)[C@H](OC)c3ccccc3)CC2)o1 ZINC000012764036 562983188 /nfs/dbraw/zinc/98/31/88/562983188.db2.gz HKTIAQBCYBHUOK-HSZRJFAPSA-N 1 0 438.528 3.786 3 0 IHAFRO CS(=O)(=O)c1cccc(NC(=O)NCCC[NH+]2CCC(Cc3ccc(F)cc3)CC2)c1 ZINC000013443522 562986652 /nfs/dbraw/zinc/98/66/52/562986652.db2.gz BZJSHEKGGJTWLW-UHFFFAOYSA-N 1 0 447.576 3.696 1 0 IHAFRO COc1cccc([C@@H]2Cc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)c1 ZINC000013450717 562987378 /nfs/dbraw/zinc/98/73/78/562987378.db2.gz NBEZWPLKNBMAIM-RBBKRZOGSA-N 1 0 430.932 3.515 1 0 IHAFRO COc1cccc(OC)c1OCC[NH2+]C[C@@H]1COC(c2ccccc2)(c2ccccc2)O1 ZINC000013517476 562991122 /nfs/dbraw/zinc/99/11/22/562991122.db2.gz XRTCZMPGERZCKE-JOCHJYFZSA-N 1 0 435.520 3.989 1 0 IHAFRO O=C(c1ccccc1)c1ccccc1OC[C@@H](O)C[NH+]1CCC(O)(c2ccccc2)CC1 ZINC000013529199 562991977 /nfs/dbraw/zinc/99/19/77/562991977.db2.gz KNWQIFLHCZAXAN-QHCPKHFHSA-N 1 0 431.532 3.641 1 0 IHAFRO COc1ccc2c(c1)CCC[C@H]2NC(=O)CCC[NH+]1CCN(c2ccccc2OC)CC1 ZINC000013586512 562995286 /nfs/dbraw/zinc/99/52/86/562995286.db2.gz ODESIYLAWVFSCP-HSZRJFAPSA-N 1 0 437.584 3.800 1 0 IHAFRO COc1cccc2c1CCC[C@H]2C[N@H+](C)CCc1ccc2c(c1)CN(S(C)(=O)=O)C2 ZINC000013761432 563005176 /nfs/dbraw/zinc/00/51/76/563005176.db2.gz XEKPFTUMZGJWTH-FQEVSTJZSA-N 1 0 428.598 3.565 1 0 IHAFRO C/C=C/C[N@@H+]1[C@@H]2CC[C@H]1C[C@H](c1ccc(I)cc1)[C@@H]2C(=O)OC ZINC000013761877 563005299 /nfs/dbraw/zinc/00/52/99/563005299.db2.gz WIPQYHNDILMGTM-KGAMEKGQSA-N 1 0 425.310 3.977 1 0 IHAFRO CO[P@@](=O)(Oc1ccccc1-c1ccccc1O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 ZINC000013795525 563007297 /nfs/dbraw/zinc/00/72/97/563007297.db2.gz WCYRNDXJLBQZGW-YYNPFJLCSA-N 1 0 430.441 3.978 1 0 IHAFRO COCN1CN(c2ccccc2)C2(CC[NH+]([C@H]3CCc4cccc(Cl)c4C3)CC2)C1=O ZINC000013806878 563008509 /nfs/dbraw/zinc/00/85/09/563008509.db2.gz ZEJXBBLSIGQZQJ-NRFANRHFSA-N 1 0 439.987 3.942 1 0 IHAFRO CCCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C[NH+]2CCCC2)C1 ZINC000013832121 563011264 /nfs/dbraw/zinc/01/12/64/563011264.db2.gz ZRGBDBQNZKZFDL-KRWDZBQOSA-N 1 0 442.387 3.691 1 0 IHAFRO O=C(NC1CC[NH+](Cc2cccc(O)c2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 ZINC000013835850 563012218 /nfs/dbraw/zinc/01/22/18/563012218.db2.gz SRNHSTWHMJIPBN-NLFFAJNJSA-N 1 0 444.522 3.796 1 0 IHAFRO CC(=O)Nc1nc2c(cccc2Oc2cc(N3CC[NH+](C(C)(C)C)CC3)ncn2)s1 ZINC000014974163 563016724 /nfs/dbraw/zinc/01/67/24/563016724.db2.gz RIQNVENJFCZQHX-UHFFFAOYSA-N 1 0 426.546 3.758 1 0 IHAFRO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)c4ccc(OC)c(OC)c4)ccc3n2)CC1 ZINC000020108614 563023698 /nfs/dbraw/zinc/02/36/98/563023698.db2.gz YGHVMEYBSUHIGF-UHFFFAOYSA-N 1 0 434.540 3.955 3 0 IHAFRO C[NH+]1CCN(CCCNc2cc3[nH]c(=O)c(-c4c(Cl)cccc4Cl)cc3cn2)CC1 ZINC000021289485 563025338 /nfs/dbraw/zinc/02/53/38/563025338.db2.gz KISSTWCKUJFAKX-UHFFFAOYSA-N 1 0 446.382 3.946 1 0 IHAFRO O=C(N1CCc2cc(O)ccc2[C@@H]1c1ccc(OCC[NH+]2CCCC2)cc1)C(F)(F)F ZINC000026652763 563034703 /nfs/dbraw/zinc/03/47/03/563034703.db2.gz PROUHBZGWQMIIU-NRFANRHFSA-N 1 0 434.458 3.903 1 0 IHAFRO O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc2ccccc2c1 ZINC000026834598 563037382 /nfs/dbraw/zinc/03/73/82/563037382.db2.gz KPWJGOHUMNAPRG-VWLOTQADSA-N 1 0 447.560 3.901 1 0 IHAFRO CC(=O)O[C@@H]1[C@@H]2Oc3c4c(ccc3O)C[C@@H]3[C@@H](C[C@@H]1c1ccccc1)[C@@]42CC[N@@H+]3C1CC1 ZINC000026838436 563037462 /nfs/dbraw/zinc/03/74/62/563037462.db2.gz HHTYJKRXTYOCDG-AHLXEXMOSA-N 1 0 431.532 3.919 1 0 IHAFRO CCOC(=O)C[C@@H]1CCc2ccc(NC(=O)c3ccc(C(=[NH2+])N4CCOCC4)cc3)cc2C1 ZINC000027327660 563041606 /nfs/dbraw/zinc/04/16/06/563041606.db2.gz LZFHYABZQWQATF-GOSISDBHSA-N 1 0 449.551 3.655 1 0 IHAFRO O=C(N[C@@H]1C=CC=CN1)N[C@@H]1CCCC[C@H]1C[N@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1 ZINC000028520383 563055921 /nfs/dbraw/zinc/05/59/21/563055921.db2.gz JJXWIXOUYRXGJG-NEUULRRLSA-N 1 0 426.580 3.937 1 0 IHAFRO C[NH+]1CCN(c2nccc3cc4c(cc32)N(C(=O)c2ccc(C(F)(F)F)nc2)CC4)CC1 ZINC000028528391 563057140 /nfs/dbraw/zinc/05/71/40/563057140.db2.gz LEAUQAPSKBANBC-UHFFFAOYSA-N 1 0 441.457 3.603 1 0 IHAFRO CCOc1ccccc1O[C@H](c1cccc(I)c1)[C@@H]1C[NH2+]CCO1 ZINC000028881174 563067880 /nfs/dbraw/zinc/06/78/80/563067880.db2.gz HSWOQTIYXJOYJD-RBUKOAKNSA-N 1 0 439.293 3.798 1 0 IHAFRO C[C@H]1CCC[N@@H+]1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2=O)cc1 ZINC000028870312 563067452 /nfs/dbraw/zinc/06/74/52/563067452.db2.gz WUNPQUANLDUHHI-IBGZPJMESA-N 1 0 439.531 3.568 1 0 IHAFRO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O ZINC000028884362 563067891 /nfs/dbraw/zinc/06/78/91/563067891.db2.gz SQNIJXWIDOCNNU-KRWDZBQOSA-N 1 0 437.515 3.616 1 0 IHAFRO Cc1ccc(C[NH2+]C[C@@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(C)C)c(C)c1 ZINC000028952308 563069764 /nfs/dbraw/zinc/06/97/64/563069764.db2.gz FGRRCUIJVNCQQG-OAQYLSRUSA-N 1 0 449.517 3.983 1 0 IHAFRO Cc1nc2cc3c(cc2o1)CC[N@@H+](CCCSc1nnc(-c2cccnc2)n1C)CC3 ZINC000029127368 563074914 /nfs/dbraw/zinc/07/49/14/563074914.db2.gz CVPRWHZDWBRVGS-UHFFFAOYSA-N 1 0 434.569 3.910 1 0 IHAFRO C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4cccc(F)c4)CC3)cc2)CC[NH2+]1 ZINC000034849861 563088229 /nfs/dbraw/zinc/08/82/29/563088229.db2.gz KGOGIJXNFVIMTA-FQEVSTJZSA-N 1 0 438.591 3.655 1 0 IHAFRO CC1(C)Cc2c(cccc2C[NH+]2CCC3(CCN(C(=O)c4ccc(N)cn4)CC3)CC2)O1 ZINC000034984816 563088695 /nfs/dbraw/zinc/08/86/95/563088695.db2.gz WIGFMKMFRGRSDE-UHFFFAOYSA-N 1 0 434.584 3.896 1 0 IHAFRO COc1ccc([C@]2(O)CCCC[C@H]2[NH+]2CCC3(CC2)C(=O)NC[C@H]3c2ccccc2)cc1 ZINC000038147491 563096348 /nfs/dbraw/zinc/09/63/48/563096348.db2.gz MJUHLHZMYQDVND-CLCZQPDDSA-N 1 0 434.580 3.821 1 0 IHAFRO Cc1ccc2c(cccc2OCCC[NH+]2CC(COc3ccc4c(c3)NC(=O)CO4)C2)n1 ZINC000040410343 563101693 /nfs/dbraw/zinc/10/16/93/563101693.db2.gz FLDHGZLVJPCEQH-UHFFFAOYSA-N 1 0 433.508 3.654 1 0 IHAFRO C[NH+](C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@@H]1COc2ccc(Cl)cc2C1 ZINC000040420508 563102182 /nfs/dbraw/zinc/10/21/82/563102182.db2.gz AYNMCJOEQAZMQI-KRWDZBQOSA-N 1 0 440.931 3.860 1 0 IHAFRO CCOc1ccccc1O[C@H](c1ccc(I)cc1)[C@H]1C[NH2+]CCO1 ZINC000040918182 563111755 /nfs/dbraw/zinc/11/17/55/563111755.db2.gz RVASAZVCHKJYMY-RTBURBONSA-N 1 0 439.293 3.798 1 0 in-vivo IHAFRO [NH3+][C@@H](CCC(=O)Nc1ccc(Oc2ccccc2)cc1)CN1C(=O)c2ccccc2C1=O ZINC000040935921 563112776 /nfs/dbraw/zinc/11/27/76/563112776.db2.gz OYEMYFCDXYVMEY-KRWDZBQOSA-N 1 0 429.476 3.821 1 0 IHAFRO COc1cccc2c1S(=O)(=O)[C@@H](C)[C@@H](c1ccc(OCCC[NH+]3CCCC3)cc1)O2 ZINC000043019950 563117116 /nfs/dbraw/zinc/11/71/16/563117116.db2.gz OEPQINMROZHEAJ-JTSKRJEESA-N 1 0 431.554 3.856 1 0 IHAFRO CS(=O)(=O)NCCC[NH2+]Cc1cccc(-c2csc(-c3nc4ccccc4[nH]3)c2)c1 ZINC000045168183 563122611 /nfs/dbraw/zinc/12/26/11/563122611.db2.gz UJPHPAUMIVSBGL-UHFFFAOYSA-N 1 0 440.594 3.987 1 0 IHAFRO Cn1ncc(-c2ccccc2CN2CCC[C@H]2C[NH+](C)C)c(Oc2ccc(F)cc2)c1=O ZINC000045228306 563125712 /nfs/dbraw/zinc/12/57/12/563125712.db2.gz PYIRTXRTDVNPNH-FQEVSTJZSA-N 1 0 436.531 3.905 1 0 IHAFRO C[NH2+][C@@H](C)C(=O)Nc1nc2c(s1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1 ZINC000045256437 563127330 /nfs/dbraw/zinc/12/73/30/563127330.db2.gz CQEQWCFWGUVTQH-MAUKXSAKSA-N 1 0 434.565 3.625 1 0 IHAFRO COc1ccc2nccc(NC(=O)N3CCC([NH2+]Cc4cc5ccccc5[nH]4)CC3)c2n1 ZINC000045322700 563130541 /nfs/dbraw/zinc/13/05/41/563130541.db2.gz BTKVWIGKGNGSFB-UHFFFAOYSA-N 1 0 430.512 3.906 1 0 IHAFRO O=C(NCCc1ccccc1)c1cnc(NCCCn2ccnc2)nc1Nc1ccccc1 ZINC000045324025 563130825 /nfs/dbraw/zinc/13/08/25/563130825.db2.gz JNYWDSHGBBDSFH-UHFFFAOYSA-N 1 0 441.539 3.891 1 0 IHAFRO CCCc1nc(-c2ccc(F)cc2)oc1C[NH2+][C@H](C)CN1CCN(c2ncccn2)CC1 ZINC000045355786 563132634 /nfs/dbraw/zinc/13/26/34/563132634.db2.gz NPPOCAYOOQJXDC-GOSISDBHSA-N 1 0 438.551 3.524 1 0 IHAFRO COc1cc2cnc3c(c2cc1OC)Cc1c-3cc2c(c1CN(C)CC[NH+](C)C)OCO2 ZINC000045364531 563132995 /nfs/dbraw/zinc/13/29/95/563132995.db2.gz XIWMWPZEFXRERA-UHFFFAOYSA-N 1 0 435.524 3.545 1 0 IHAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(cccc2C)s1)C1CCCCC1 ZINC000049072039 563137879 /nfs/dbraw/zinc/13/78/79/563137879.db2.gz LDSUSZTYDPJIIM-MDKPJZGXSA-N 1 0 442.629 3.941 1 0 IHAFRO OC1(c2ccc(I)cc2)CC[NH+](Cc2c[nH]c3ncccc23)CC1 ZINC000053243509 563141435 /nfs/dbraw/zinc/14/14/35/563141435.db2.gz OYCMBKKJJALTGH-UHFFFAOYSA-N 1 0 433.293 3.651 1 0 IHAFRO O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(C[NH2+]Cc2cccc(-c3cc[nH]n3)n2)CC1 ZINC000053244630 563141567 /nfs/dbraw/zinc/14/15/67/563141567.db2.gz MPFWDYYEEJVUMZ-UHFFFAOYSA-N 1 0 445.901 3.998 1 0 IHAFRO Cc1cc2nc(N3CCC[N@H+](Cc4cccn4-c4ncccn4)CC3)nc(C)c2cc1C ZINC000055042562 563142293 /nfs/dbraw/zinc/14/22/93/563142293.db2.gz BBMMRBDAESDSJI-UHFFFAOYSA-N 1 0 427.556 3.848 1 0 IHAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc([C@@H]3CCCO3)c2)CC1 ZINC000058519381 563143933 /nfs/dbraw/zinc/14/39/33/563143933.db2.gz DGXDCVZUXDMTLV-VXNXHJTFSA-N 1 0 444.522 3.503 1 0 IHAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2CC[C@@]3(C2)CCOc2ccccc23)n1C ZINC000064527777 563154691 /nfs/dbraw/zinc/15/46/91/563154691.db2.gz KYBVEQYZQWILGN-QFIPXVFZSA-N 1 0 425.558 3.687 1 0 IHAFRO [NH3+][C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCN(c2ncnc3ccccc32)CC1 ZINC000064539889 563155187 /nfs/dbraw/zinc/15/51/87/563155187.db2.gz BPEYRVMEDMVKIU-XMMPIXPASA-N 1 0 437.547 3.515 1 0 IHAFRO COc1ccc(CC[NH2+]Cc2coc(-c3cc(OC)c(OC)c(OC)c3)n2)cc1OC ZINC000072101536 563162686 /nfs/dbraw/zinc/16/26/86/563162686.db2.gz BHDAUGSALSGRIO-UHFFFAOYSA-N 1 0 428.485 3.717 1 0 IHAFRO CC(C)([NH3+])C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)c(F)c2)C1 ZINC000072109325 563163227 /nfs/dbraw/zinc/16/32/27/563163227.db2.gz WGKXETUOZHHSRI-UHFFFAOYSA-N 1 0 429.446 3.791 1 0 IHAFRO COc1ccc(-n2ncc3ccc(Nc4ccc(N5CC[NH+](C)CC5)c(OC)c4)nc32)cc1 ZINC000095559754 563182059 /nfs/dbraw/zinc/18/20/59/563182059.db2.gz LZQFMCFJCXQTTG-UHFFFAOYSA-N 1 0 444.539 3.933 1 0 in-vitro IHAFRO COc1ccccc1N1CC[NH+](Cc2cc(CN3CCOCC3)c3cccccc2-3)CC1 ZINC000095561506 563182398 /nfs/dbraw/zinc/18/23/98/563182398.db2.gz RMDQSWIVOHIFNT-UHFFFAOYSA-N 1 0 431.580 3.954 1 0 IHAFRO Cc1ccc2c3nc(N4CCC[C@@H]([NH3+])C4)n(Cc4ccccc4Cl)c3c(=O)n(C)c2c1 ZINC000095563909 563182991 /nfs/dbraw/zinc/18/29/91/563182991.db2.gz QNTLSHNMRBPCNV-QGZVFWFLSA-N 1 0 435.959 3.826 1 0 IHAFRO CC(C)[NH2+]C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC3)CC1)c1ccc(Cl)cc1 ZINC000095576521 563186082 /nfs/dbraw/zinc/18/60/82/563186082.db2.gz YIOYTLIENRRHFN-YLJYHZDGSA-N 1 0 442.007 3.610 1 0 IHAFRO F[C@@H]1C[NH2+]CC[C@@H]1Oc1cccc2ccc(-c3nnc4ccc(Br)cn43)nc21 ZINC000096175048 563196147 /nfs/dbraw/zinc/19/61/47/563196147.db2.gz GFKGJYLACPSTJU-ZBFHGGJFSA-N 1 0 442.292 3.786 1 0 IHAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@@H]2C=C[C@@H](NC(=O)/C=C/c1ccc(Cl)cc1)[C@@H]3O5 ZINC000096932834 563198945 /nfs/dbraw/zinc/19/89/45/563198945.db2.gz YZMTWFVBOAETSA-YCGWHSRDSA-N 1 0 448.950 3.689 1 0 IHAFRO C[C@H]1CC[C@H]2[N@@H+](C[C@@H]3[C@H]4C[C@H]5[C@@H](CC(=O)[C@@H]6C[C@@H](O)CC[C@@]56C)[C@@H]4CC[C@@H]3[C@]2(C)O)C1 ZINC000095098766 291373221 /nfs/dbraw/zinc/37/32/21/291373221.db2.gz IQDIERHFZVCNRZ-OKYQRNMKSA-N 1 0 429.645 3.886 1 0 biogenic,in-vitro IHAFRO CC[NH+](CC)CCNC(=O)[C@@H]1c2ccccc2C(=O)N(C)[C@@H]1c1cn(C)c2ccccc12 ZINC000004057604 562941350 /nfs/dbraw/zinc/94/13/50/562941350.db2.gz UFOYWIYLZHUQFL-DNQXCXABSA-N 1 0 432.568 3.547 3 0 IHAFRO COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3ccc(C)o3)CC2)[C@H]1O ZINC000011979849 562980044 /nfs/dbraw/zinc/98/00/44/562980044.db2.gz DCRCHIYFIXKADA-RPBOFIJWSA-N 1 0 446.547 3.976 1 0 IHAFRO Cc1cc(C)c(C(=O)NCc2nc(-c3cccc(NC(=O)[C@@H]4CCC[N@@H+](C)C4)c3)oc2C)[nH]1 ZINC000011996496 562980282 /nfs/dbraw/zinc/98/02/82/562980282.db2.gz SUUGCXVLGYTLQL-LJQANCHMSA-N 1 0 449.555 3.805 1 0 IHAFRO COc1ccccc1NC(=O)N(CC[NH+]1CCCC1)Cc1cc2cc(C)ccc2[nH]c1=O ZINC000012711767 562982966 /nfs/dbraw/zinc/98/29/66/562982966.db2.gz SBSYOYSYCIMGDI-UHFFFAOYSA-N 1 0 434.540 3.975 3 0 IHAFRO C[NH2+]CCc1c(Br)c(Br)c(Br)c(OC)c1OC ZINC000013407422 562985876 /nfs/dbraw/zinc/98/58/76/562985876.db2.gz TXBNYKFQXDKTHG-UHFFFAOYSA-N 1 0 431.950 3.753 1 0 IHAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CC2(c2ccccc2)c2ccccc2)CC1 ZINC000013555153 562993152 /nfs/dbraw/zinc/99/31/52/562993152.db2.gz HTFPPBKBNFBYAI-JBSJSSKOSA-N 1 0 445.607 3.617 1 0 IHAFRO COc1cc(C(N)=O)ccc1OCCC[NH+]1CCC(c2noc3cc(F)ccc32)CC1 ZINC000013740863 563003227 /nfs/dbraw/zinc/00/32/27/563003227.db2.gz JVYDZVFRGFPGPM-UHFFFAOYSA-N 1 0 427.476 3.723 1 0 IHAFRO C[C@@H](c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1 ZINC000014947701 563015493 /nfs/dbraw/zinc/01/54/93/563015493.db2.gz JECBSVXIKMOJPA-SWDVRCMSSA-N 1 0 437.490 3.645 1 0 IHAFRO COc1ccccc1CCNC(=O)c1ccc(OC)c(OC2CC[NH+](C(C)C)CC2)c1 ZINC000014979635 563017263 /nfs/dbraw/zinc/01/72/63/563017263.db2.gz ODMCQMFACZIJPY-UHFFFAOYSA-N 1 0 426.557 3.928 3 0 IHAFRO OC1(c2ccc3c(c2)OCO3)CCC([NH+]2CCN(Cc3c(F)cccc3F)CC2)CC1 ZINC000022926685 563025982 /nfs/dbraw/zinc/02/59/82/563025982.db2.gz KSEMBINBVPEGSE-UHFFFAOYSA-N 1 0 430.495 3.642 1 0 IHAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc(Br)cc2)CC1 ZINC000026286146 563030814 /nfs/dbraw/zinc/03/08/14/563030814.db2.gz ZGEMRFRKWCDFJH-UHFFFAOYSA-N 1 0 446.389 3.790 1 0 IHAFRO COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@H]1CC[N@H+](CCc2ccccc2)C1 ZINC000026661809 563034978 /nfs/dbraw/zinc/03/49/78/563034978.db2.gz UIDILJWJRJJVSD-SFHVURJKSA-N 1 0 441.959 3.744 1 0 IHAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+][C@@H](Cc2ccccc2)C2CCCCC2)ccc1O ZINC000026819738 563036836 /nfs/dbraw/zinc/03/68/36/563036836.db2.gz UCWYEMSGRCWGMV-REWPJTCUSA-N 1 0 432.586 3.578 1 0 IHAFRO CS(=O)(=O)Nc1cc([C@H](O)C[NH2+][C@@H](Cc2ccccc2)C2CCCCC2)ccc1O ZINC000026819741 563036848 /nfs/dbraw/zinc/03/68/48/563036848.db2.gz UCWYEMSGRCWGMV-NZQKXSOJSA-N 1 0 432.586 3.578 1 0 IHAFRO COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC=O)cc1 ZINC000027730718 563046082 /nfs/dbraw/zinc/04/60/82/563046082.db2.gz VWJOIQMPGNLVCM-PMACEKPBSA-N 1 0 434.945 3.632 1 0 IHAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCN2Cc3ccccc3C2=O)CC1 ZINC000027977743 563048473 /nfs/dbraw/zinc/04/84/73/563048473.db2.gz VHLQPGRLNRKRAL-UHFFFAOYSA-N 1 0 435.568 3.567 1 0 IHAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCc1coc3ccccc13)CC2 ZINC000028007575 563049613 /nfs/dbraw/zinc/04/96/13/563049613.db2.gz MGGBWBKGBQPBHX-UHFFFAOYSA-N 1 0 436.552 3.942 1 0 IHAFRO CN1CC[NH+]=C1c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1 ZINC000028233794 563051885 /nfs/dbraw/zinc/05/18/85/563051885.db2.gz GBDXFRGPUGGDMZ-UHFFFAOYSA-N 1 0 449.877 3.552 1 0 IHAFRO Cc1ccc(Cl)c(O[C@@H](C)[C@@H](O)C[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028347597 563053152 /nfs/dbraw/zinc/05/31/52/563053152.db2.gz TXNHLEQUNFKGIN-KKSFZXQISA-N 1 0 429.948 3.757 1 0 IHAFRO [NH3+]CC(=O)CSc1nc2scc(-c3ccccc3)c2c(=O)n1-c1cccc(F)c1 ZINC000028355004 563053305 /nfs/dbraw/zinc/05/33/05/563053305.db2.gz SYQYTIBYHLUOIU-UHFFFAOYSA-N 1 0 425.510 3.873 1 0 IHAFRO Clc1ccc(-n2cncn2)c(Cc2nc3c(ccnc3NCC[C@H]3CCCC[NH2+]3)o2)c1 ZINC000028527208 563057047 /nfs/dbraw/zinc/05/70/47/563057047.db2.gz CDJAIRYCIJZATA-QGZVFWFLSA-N 1 0 437.935 3.992 1 0 IHAFRO COc1ccc2c(c1)C[C@@H](CC(=O)NCCC[NH+]1CCC3(CCc4ccccc43)CC1)C2=O ZINC000028569277 563058698 /nfs/dbraw/zinc/05/86/98/563058698.db2.gz GPKMACNWBYWTPW-QFIPXVFZSA-N 1 0 446.591 3.927 1 0 IHAFRO CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H]([NH3+])[C@H](C)c2c(C)cc(O)cc2C)CC1 ZINC000028703147 563061561 /nfs/dbraw/zinc/06/15/61/563061561.db2.gz PFMOTJNRKNDBQA-CLOONOSVSA-N 1 0 437.584 3.874 1 0 IHAFRO CCC(=O)N(c1ccccc1)C1CCN(C(=O)[C@@H]([NH3+])[C@@H](C)c2c(C)cc(O)cc2C)CC1 ZINC000028703146 563061606 /nfs/dbraw/zinc/06/16/06/563061606.db2.gz PFMOTJNRKNDBQA-DFBJGRDBSA-N 1 0 437.584 3.874 1 0 IHAFRO CC(C)=CC(=O)NCCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000028714021 563063240 /nfs/dbraw/zinc/06/32/40/563063240.db2.gz PBTSVPANWCWKSA-UHFFFAOYSA-N 1 0 444.023 3.780 1 0 IHAFRO O=C(N[C@@H]1CCC[C@@H]1[NH2+]Cc1ccc(-n2ccccc2=O)cc1)c1ccc(Cl)s1 ZINC000028822934 563065866 /nfs/dbraw/zinc/06/58/66/563065866.db2.gz FXPCHMPXRVUXGJ-ZWKOTPCHSA-N 1 0 427.957 3.993 1 0 IHAFRO CC[C@H]1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000028956759 563070351 /nfs/dbraw/zinc/07/03/51/563070351.db2.gz LYBMCJPGVRWSJK-ABAIWWIYSA-N 1 0 448.411 3.652 1 0 IHAFRO C[C@H]1CN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)cc2)C[C@H](C)[NH2+]1 ZINC000029048386 563072839 /nfs/dbraw/zinc/07/28/39/563072839.db2.gz JHUJONPWZQSLDC-LKTRMCAWSA-N 1 0 442.519 3.856 1 0 IHAFRO [NH3+]CCc1cn(C2=C(c3c[nH]c4ccc(C(F)(F)F)cc34)C(=O)NC2=O)c2ccccc12 ZINC000029125631 563074347 /nfs/dbraw/zinc/07/43/47/563074347.db2.gz ZQPRDBDWJBFKSW-UHFFFAOYSA-N 1 0 438.409 3.667 1 0 IHAFRO CCOc1cc(N)c(Cl)cc1C(=O)NCCC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000029209386 563076529 /nfs/dbraw/zinc/07/65/29/563076529.db2.gz INLLPUJBUVGMGG-SFHVURJKSA-N 1 0 431.964 3.732 1 0 IHAFRO CC[N@H+](CCCc1c[nH]c2ccc(F)cc12)[C@H]1COc2c(F)cc3c(c2C1)C(=O)NCC3 ZINC000034841994 563088290 /nfs/dbraw/zinc/08/82/90/563088290.db2.gz BNXCKNFYLODKCG-GOSISDBHSA-N 1 0 439.506 3.990 1 0 IHAFRO C[C@H]1CN(c2ccc3ccccc3n2)CC[N@@H+]1CCCCN1C(=O)c2ccccc2C1=O ZINC000040943080 563113533 /nfs/dbraw/zinc/11/35/33/563113533.db2.gz NGASNWUKBBDWEM-IBGZPJMESA-N 1 0 428.536 3.822 1 0 IHAFRO C[C@@H]1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC[NH2+]1 ZINC000040955091 563114592 /nfs/dbraw/zinc/11/45/92/563114592.db2.gz WSSGFZYQWZJJNG-LJQANCHMSA-N 1 0 443.547 3.806 1 0 IHAFRO COc1cccc2c1O[C@@H](c1ccc(OCCC[NH+]3CCCC3)cc1)[C@H](C)S2(=O)=O ZINC000043009044 563116358 /nfs/dbraw/zinc/11/63/58/563116358.db2.gz CHCVZZOPCAVWNV-HTAPYJJXSA-N 1 0 431.554 3.856 1 0 IHAFRO COc1cccc2c1S(=O)(=O)[C@H](C)[C@@H](c1ccc(OCCC[NH+]3CCCC3)cc1)O2 ZINC000043019948 563117076 /nfs/dbraw/zinc/11/70/76/563117076.db2.gz OEPQINMROZHEAJ-VGSWGCGISA-N 1 0 431.554 3.856 1 0 IHAFRO COc1ccc2c(c1)S(=O)(=O)[C@H](C)[C@@H](c1ccc(OCCC[NH+]3CCCC3)cc1)O2 ZINC000043119512 563118619 /nfs/dbraw/zinc/11/86/19/563118619.db2.gz YZSDHSPCNCYZKJ-HXOBKFHXSA-N 1 0 431.554 3.856 1 0 IHAFRO CC1=C(CC(=O)NCC[NH+](C)C)c2cc(F)ccc2/C1=C\c1ccc([S@@](C)=O)cc1 ZINC000043154266 563119141 /nfs/dbraw/zinc/11/91/41/563119141.db2.gz KNVKYXNNHYGDEI-RNRNPNDRSA-N 1 0 426.557 3.959 1 0 IHAFRO COc1ccc(C(=O)N2CCc3cc4nccc(N5CC[N@@H+]6CCC[C@H]6C5)c4cc32)cc1 ZINC000045167980 563122485 /nfs/dbraw/zinc/12/24/85/563122485.db2.gz INDHOQTZMJKQLU-FQEVSTJZSA-N 1 0 428.536 3.731 1 0 IHAFRO O=C1Cc2c(ccc3c2OC[C@H](C[NH2+]CC[C@H]2CCc4c5cc(F)ccc5[nH]c4C2)O3)N1 ZINC000045245559 563126567 /nfs/dbraw/zinc/12/65/67/563126567.db2.gz NPLIFQHCPLOMFR-ZBFHGGJFSA-N 1 0 435.499 3.726 1 0 IHAFRO C[NH+](C)CCOc1cc2ccccc2c(C2=C(c3c[nH]c4ccccc43)C(=O)NC2=O)c1 ZINC000045253017 563126755 /nfs/dbraw/zinc/12/67/55/563126755.db2.gz CVCIQKJLZNEUAZ-UHFFFAOYSA-N 1 0 425.488 3.829 1 0 IHAFRO O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccccc1N1CCCC1 ZINC000049066701 563137284 /nfs/dbraw/zinc/13/72/84/563137284.db2.gz OAFWFJPMALLJIG-VWLOTQADSA-N 1 0 430.552 3.800 1 0 IHAFRO Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2C[C@H]3CC[C@@H](C2)[N@H+]3C2CCC2)cc1 ZINC000058468776 563143494 /nfs/dbraw/zinc/14/34/94/563143494.db2.gz KYRLBWPPCQXLFP-TZRRMPRUSA-N 1 0 432.547 3.651 1 0 IHAFRO Cc1cc2c(cc1F)nc1c(c2CN2CC[NH+](C)CC2)Cn2c-1cc1ccccc1c2=O ZINC000058540902 563144224 /nfs/dbraw/zinc/14/42/24/563144224.db2.gz KPVVYFTZQUZZKL-UHFFFAOYSA-N 1 0 428.511 3.773 1 0 IHAFRO COc1ccccc1N1CC[NH+](CCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1 ZINC000072172363 563165085 /nfs/dbraw/zinc/16/50/85/563165085.db2.gz PYDSDQAAKUFXEU-UHFFFAOYSA-N 1 0 435.568 3.530 1 0 IHAFRO [NH3+][C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(Cl)c1 ZINC000088261147 563180382 /nfs/dbraw/zinc/18/03/82/563180382.db2.gz ARGQHYFUQIQHEO-PKTZIBPZSA-N 1 0 449.016 3.648 1 0 IHAFRO C[N@@H+]1C[C@H](C(=O)N2CCCCC2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1 ZINC000095571716 563184537 /nfs/dbraw/zinc/18/45/37/563184537.db2.gz OBQGMLYICJHUFM-KBEBWBJJSA-N 1 0 432.568 3.578 1 0 IHAFRO O[C@@H]1Cc2c(I)cccc2C[C@H]1[NH+]1CCC(c2ccccc2)CC1 ZINC000003803378 562938296 /nfs/dbraw/zinc/93/82/96/562938296.db2.gz WHSCBBDEYZHIOG-NHCUHLMSSA-N 1 0 433.333 3.999 1 0 IHAFRO CC[C@H](C)[N@H+](C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000004104229 562941998 /nfs/dbraw/zinc/94/19/98/562941998.db2.gz RJKBUEKLODYESO-SFHVURJKSA-N 1 0 434.577 3.728 3 0 IHAFRO Cc1oc(-c2ccccc2NC(=O)c2cccnc2)nc1CNC(=O)[C@@H]1CCCCC[N@H+]1C ZINC000011995563 562980178 /nfs/dbraw/zinc/98/01/78/562980178.db2.gz ZCPZDANLZJWIPS-QFIPXVFZSA-N 1 0 447.539 3.788 1 0 IHAFRO COc1ccc(C(=O)NC(=S)NCCC2CC[NH+](Cc3ccccc3)CC2)cc1OC ZINC000013734738 563002255 /nfs/dbraw/zinc/00/22/55/563002255.db2.gz UOPBSQDZKSVVRP-UHFFFAOYSA-N 1 0 441.597 3.610 1 0 IHAFRO CCCN1c2ccccc2C([C@@H]2CCCC[NH2+]2)=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O ZINC000013763999 563005499 /nfs/dbraw/zinc/00/54/99/563005499.db2.gz XJBDPLQRSBIOLA-REWPJTCUSA-N 1 0 433.556 3.831 1 0 IHAFRO [NH2+]=C(NCCCc1c[nH]cn1)NCC[C@H](c1ccc(Br)cc1)c1ccccn1 ZINC000013816154 563009394 /nfs/dbraw/zinc/00/93/94/563009394.db2.gz UDRSKXKDDPXGOH-LJQANCHMSA-N 1 0 441.377 3.836 1 0 IHAFRO Cn1cc(C2=C(c3c4ccccc4n4c3C[C@H](CC[NH3+])CC4)C(=O)NC2=O)c2ccccc21 ZINC000013861106 563012632 /nfs/dbraw/zinc/01/26/32/563012632.db2.gz YCZQYYJVJNOMIJ-MRXNPFEDSA-N 1 0 438.531 3.611 1 0 IHAFRO CCCCOc1ccccc1N1CC[NH+](CCCCN2C(=O)[C@H]3CCCCN3C2=O)CC1 ZINC000013861492 563012710 /nfs/dbraw/zinc/01/27/10/563012710.db2.gz RQHWTFFKRYBJBJ-JOCHJYFZSA-N 1 0 442.604 3.584 1 0 IHAFRO COc1cccc(NC(=O)N2CCN[C@@H](C[NH+]3CCC(Cc4ccc(F)cc4)CC3)C2)c1 ZINC000022924697 563025869 /nfs/dbraw/zinc/02/58/69/563025869.db2.gz MYEGDSXUBNEVSB-QHCPKHFHSA-N 1 0 440.563 3.595 1 0 IHAFRO COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(CCOCC3CCC3)cc2)cc1OC ZINC000025971242 563027780 /nfs/dbraw/zinc/02/77/80/563027780.db2.gz VRRJKJKRWMVGEE-QHCPKHFHSA-N 1 0 443.584 3.635 1 0 IHAFRO COc1ccc(-n2nnnc2-c2ccccc2)cc1CN[C@H]1CCC[NH2+][C@H]1c1ccccc1 ZINC000025976637 563027891 /nfs/dbraw/zinc/02/78/91/563027891.db2.gz NMRIUXKIJDWEAY-ZCYQVOJMSA-N 1 0 440.551 3.921 1 0 IHAFRO CC(=O)Nc1ccc(OC[C@@H](O)C[NH2+][C@@H](C)CCCCC(=O)Nc2ccc(C)cc2)cc1 ZINC000026283296 563030738 /nfs/dbraw/zinc/03/07/38/563030738.db2.gz MHHCJOYFYLUHFU-CVDCTZTESA-N 1 0 441.572 3.870 1 0 IHAFRO O=C1NCCN1CCC[NH+]1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026376663 563031181 /nfs/dbraw/zinc/03/11/81/563031181.db2.gz UIKUTSSOIQGDCL-VWNXMTODSA-N 1 0 440.538 3.779 1 0 IHAFRO CCOc1ccc(Br)cc1-c1cc(Nc2ccc(C(N)=[NH2+])cc2)nc(N)n1 ZINC000026385177 563031571 /nfs/dbraw/zinc/03/15/71/563031571.db2.gz BLDGCKHLVAORGY-UHFFFAOYSA-N 1 0 427.306 3.915 1 0 IHAFRO N=C1NC(N)=[NH+]C2(CCCCC2)N1OCCCOc1cc(Cl)c(Cl)cc1Cl ZINC000027306454 563041321 /nfs/dbraw/zinc/04/13/21/563041321.db2.gz JDLVAUKOIFUHBR-UHFFFAOYSA-N 1 0 434.755 3.953 1 0 IHAFRO COC(=O)/C=C1\CC[N@H+](C[C@@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000027557837 563043918 /nfs/dbraw/zinc/04/39/18/563043918.db2.gz XVAYHCVKNSKOJY-MOKGIYGOSA-N 1 0 425.356 3.722 1 0 IHAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCc1c[nH]c3ccccc13)CC2 ZINC000028006895 563049462 /nfs/dbraw/zinc/04/94/62/563049462.db2.gz SPNGKSNHBFBZOW-UHFFFAOYSA-N 1 0 435.568 3.677 1 0 IHAFRO Cc1ccccc1-c1ccc(C(=O)N(C)[C@H]2CCN(C(=O)N(C)[C@@H]3CC[N@H+](C)C3)C2)s1 ZINC000028461849 563055107 /nfs/dbraw/zinc/05/51/07/563055107.db2.gz KQXXPMJLPKLSLI-MOPGFXCFSA-N 1 0 440.613 3.626 1 0 IHAFRO C/C=C/C[N@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)OC)[C@@H](c1ccc(I)cc1)C2 ZINC000028769882 563064435 /nfs/dbraw/zinc/06/44/35/563064435.db2.gz WIPQYHNDILMGTM-MAXJFLJGSA-N 1 0 425.310 3.977 1 0 IHAFRO COc1ccc2c(c1OC)[C@]13CC[N@@H+](CC4CC4)[C@H](C2)[C@]1(O)Cc1c2ccccc2[nH]c1C3 ZINC000028954050 563069990 /nfs/dbraw/zinc/06/99/90/563069990.db2.gz DWSKUCKCKWZRHM-RYRVMRHHSA-N 1 0 444.575 3.993 1 0 IHAFRO CC(=O)c1cccc(NC(=O)NC2CC[NH+](CC3=C[C@H]4CCC[C@@H](C3)N4C(C)=O)CC2)c1 ZINC000028979957 563071548 /nfs/dbraw/zinc/07/15/48/563071548.db2.gz HUCOTUJSXRZDGC-RPWUZVMVSA-N 1 0 438.572 3.575 1 0 IHAFRO O[C@H]1CCC[N@H+](CCCNc2nc(Nc3cccc4nsnc43)nc3ccccc32)C1 ZINC000029203147 563076339 /nfs/dbraw/zinc/07/63/39/563076339.db2.gz GFJLAHMNNYVTLF-HNNXBMFYSA-N 1 0 435.557 3.637 1 0 IHAFRO CC[NH+](CC)CCOC(=O)[C@@](C)(c1ccc(O)cc1)c1ccc(OC(=O)N(C)C)cc1 ZINC000029324141 563077922 /nfs/dbraw/zinc/07/79/22/563077922.db2.gz WSSHBIZVZFEFDX-DEOSSOPVSA-N 1 0 428.529 3.644 1 0 IHAFRO CC(C)([NH3+])CC(=O)N[C@H](CCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000029416655 563080100 /nfs/dbraw/zinc/08/01/00/563080100.db2.gz XOSSHSHTZRLBBD-XMMPIXPASA-N 1 0 447.623 3.738 1 0 IHAFRO C[C@H]1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC[NH2+]1 ZINC000038324650 563097424 /nfs/dbraw/zinc/09/74/24/563097424.db2.gz WSSGFZYQWZJJNG-IBGZPJMESA-N 1 0 443.547 3.806 1 0 IHAFRO CC(=O)Nc1cc(-c2cccc(O[C@@H]3CC[N@@H+](C(C)C)C3)c2)nc(-n2nc(C)cc2C)n1 ZINC000040894309 563110246 /nfs/dbraw/zinc/11/02/46/563110246.db2.gz UAVPYOCGCXNBPX-OAQYLSRUSA-N 1 0 434.544 3.766 1 0 IHAFRO CC(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CC[NH2+]CC4)c3)c2)c1 ZINC000040972288 563114811 /nfs/dbraw/zinc/11/48/11/563114811.db2.gz PQNPJCMCZTZRMH-UHFFFAOYSA-N 1 0 427.548 3.891 1 0 IHAFRO CC1=C(CC(=O)NCC[NH+](C)C)c2cc(F)ccc2/C1=C\c1ccc([S@](C)=O)cc1 ZINC000043154265 563119148 /nfs/dbraw/zinc/11/91/48/563119148.db2.gz KNVKYXNNHYGDEI-MEVLLIQASA-N 1 0 426.557 3.959 1 0 IHAFRO Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2cc(O)cnc2n1-c1ccccc1 ZINC000043206828 563119665 /nfs/dbraw/zinc/11/96/65/563119665.db2.gz LVKQNSIMDFNLNA-UHFFFAOYSA-N 1 0 444.510 3.815 1 0 IHAFRO Cc1cc(NCCC(=O)NCCOc2ccccc2)nc(NCCc2ccc(F)cc2)[nH+]1 ZINC000045191989 563123724 /nfs/dbraw/zinc/12/37/24/563123724.db2.gz NGUOWKOWVCYJAR-UHFFFAOYSA-N 1 0 437.519 3.576 1 0 IHAFRO Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3ccc(F)nc3)[nH+]2)oc1C ZINC000045315984 563129849 /nfs/dbraw/zinc/12/98/49/563129849.db2.gz JXDOUBAASAWDFE-UHFFFAOYSA-N 1 0 429.521 3.962 1 0 IHAFRO CN(C(=O)CCNc1nc(N2CC[NH+](C)CC2)nc2ccc(Cl)cc21)c1ccccc1 ZINC000045338315 563131750 /nfs/dbraw/zinc/13/17/50/563131750.db2.gz KUGMWSZAWJREOU-UHFFFAOYSA-N 1 0 438.963 3.500 1 0 IHAFRO COc1ccc2c(c1)[C@@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]1CC2 ZINC000058614393 563145817 /nfs/dbraw/zinc/14/58/17/563145817.db2.gz XXJYEXQZTBPUJV-OXQOHEQNSA-N 1 0 447.560 3.575 1 0 IHAFRO Cc1cc(N2CC[C@@H]([N@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(-n2cncn2)cc1 ZINC000059276544 563146562 /nfs/dbraw/zinc/14/65/62/563146562.db2.gz KAYQBTYXKUYJFY-WMZHIEFXSA-N 1 0 430.556 3.891 1 0 IHAFRO C[NH+](C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccc(F)cc4)cn23)c1 ZINC000061903330 563147924 /nfs/dbraw/zinc/14/79/24/563147924.db2.gz BHSDSCZAQGHJLV-UHFFFAOYSA-N 1 0 445.498 3.667 3 0 IHAFRO NS(=O)(=O)c1ccc(Nc2nc([C@@H]([NH3+])Cc3ccc(C(F)(F)F)cc3)cs2)cc1 ZINC000061927595 563150192 /nfs/dbraw/zinc/15/01/92/563150192.db2.gz XPHMWBJXANJUFI-HNNXBMFYSA-N 1 0 442.488 3.795 3 0 IHAFRO COc1ccc(C[N@H+](C)CCCn2cnc3c2ncnc3OCc2ccccc2)cc1OC ZINC000061935964 563150871 /nfs/dbraw/zinc/15/08/71/563150871.db2.gz UFKOEFXJNVDRGB-UHFFFAOYSA-N 1 0 447.539 3.945 3 0 IHAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181225 563167135 /nfs/dbraw/zinc/16/71/35/563167135.db2.gz CTVXXXLPYWOUHW-LJQANCHMSA-N 1 0 434.544 3.658 1 0 IHAFRO FC(F)(F)Oc1cccc(-n2nnc3ccc(N4CCC5(CC[NH2+]CC5)CC4)nc32)c1 ZINC000073280944 563171807 /nfs/dbraw/zinc/17/18/07/563171807.db2.gz SNZAIDBEXYZEAY-UHFFFAOYSA-N 1 0 432.450 3.684 1 0 IHAFRO Cc1nc2cnc(Oc3ccc4c(c3)OCO4)cc2c(=O)n1C[C@H]1CCC[N@@H+](C(C)C)C1 ZINC000073313938 563172336 /nfs/dbraw/zinc/17/23/36/563172336.db2.gz FMJPREYATSHGCP-KRWDZBQOSA-N 1 0 436.512 3.741 1 0 IHAFRO C[NH+](C)C[C@@H](OC(=O)N1Cc2c(NC(=O)c3ccccn3)n[nH]c2C1(C)C)c1ccccc1 ZINC000084712798 563177680 /nfs/dbraw/zinc/17/76/80/563177680.db2.gz DDZMUAKMLZHEEB-LJQANCHMSA-N 1 0 448.527 3.547 1 0 IHAFRO [NH3+][C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(F)c1 ZINC000088260913 563180184 /nfs/dbraw/zinc/18/01/84/563180184.db2.gz OLGIDFUWOQKOEG-ZEQRLZLVSA-N 1 0 430.589 3.688 1 0 IHAFRO C[NH2+][C@@H]1CCc2c(c3cc(OC)ccc3n2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 ZINC000095555079 563181370 /nfs/dbraw/zinc/18/13/70/563181370.db2.gz XOAJSSJGAXVIQP-CQSZACIVSA-N 1 0 438.471 3.982 1 0 IHAFRO C[N@@H+]1C[C@H](C(=O)Nc2ccncc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1 ZINC000095576466 563186048 /nfs/dbraw/zinc/18/60/48/563186048.db2.gz LIXSBGIWYDEXJR-LVNIDGMPSA-N 1 0 441.535 3.600 1 0 IHAFRO COc1ccc2nnc(-c3ccc4cc(F)cc(OCC5(F)CC[NH2+]CC5)c4n3)n2c1 ZINC000096175102 563196158 /nfs/dbraw/zinc/19/61/58/563196158.db2.gz LSRFJFLUAZLYAC-UHFFFAOYSA-N 1 0 425.439 3.563 1 0 IHAFRO NC1=NC(=O)N(CCCCCCCCNC(=[NH2+])NCC2CC2)CCCCCCCCN1 ZINC000096933928 563199145 /nfs/dbraw/zinc/19/91/45/563199145.db2.gz HCDTZIJVNOVZON-UHFFFAOYSA-N 1 0 435.661 3.531 1 0 IHAFRO COc1ccc2cc1-c1cc(ccc1O)CC[C@H](O)C[C@H]1CCC[C@H](C[C@@H](O)CC2)[NH2+]1 ZINC000038792145 291371880 /nfs/dbraw/zinc/37/18/80/291371880.db2.gz IMHNVGKPQLKSHM-CZYKHXBRSA-N 1 0 425.569 3.959 1 0 biogenic,in-vitro IHAFRO Cc1nc2c(nc(-c3ccccc3)n2CCC[N@H+]2CCCC[C@@H]2C)c(N2CCOCC2)n1 ZINC000008017444 132280655 /nfs/dbraw/zinc/28/06/55/132280655.db2.gz KQAXOVRIAHANRP-IBGZPJMESA-N 1 0 434.588 3.903 1 0 IHAFRO COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5[nH]c(N)[nH+]c5cc43)cc2)cc1 ZINC000013451086 132347047 /nfs/dbraw/zinc/34/70/47/132347047.db2.gz YXHLVVWBIBKYIB-UHFFFAOYSA-N 1 0 448.548 3.939 1 0 IHAFRO CCC[N@H+](CCCCNS(=O)(=O)c1ccc(C)cc1)[C@H]1COc2cccc(OC)c2C1 ZINC000001554701 562922959 /nfs/dbraw/zinc/92/29/59/562922959.db2.gz GCJDLTIMRVUXDP-HXUWFJFHSA-N 1 0 446.613 3.778 1 0 IHAFRO O[C@@H]1Cc2cccc(I)c2C[C@H]1[NH+]1CCC(c2ccccc2)CC1 ZINC000003803374 562938311 /nfs/dbraw/zinc/93/83/11/562938311.db2.gz FHYAUNJNVMGZQN-NHCUHLMSSA-N 1 0 433.333 3.999 1 0 in-vitro IHAFRO COc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC[NH+]4CCCC4)C(=O)N32)cc1 ZINC000012360854 562981828 /nfs/dbraw/zinc/98/18/28/562981828.db2.gz CLGSNEULNNWYBU-VWNXMTODSA-N 1 0 444.535 3.551 1 0 IHAFRO COCc1ccc(C[NH+]2CCC(n3nccc3NC(=O)[C@@H](OC)c3ccccc3)CC2)o1 ZINC000012764030 562983175 /nfs/dbraw/zinc/98/31/75/562983175.db2.gz HKTIAQBCYBHUOK-QHCPKHFHSA-N 1 0 438.528 3.786 3 0 IHAFRO CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@@H]([NH3+])CC(C)C)CC2)cc1 ZINC000013444762 562986876 /nfs/dbraw/zinc/98/68/76/562986876.db2.gz SKDLGPGMOATMSN-QHCPKHFHSA-N 1 0 431.621 3.736 1 0 IHAFRO Cn1cc(C2=C(c3cn(CCCCC[NH3+])c4ccccc34)C(=O)NC2=O)c2ccccc21 ZINC000013451578 562987472 /nfs/dbraw/zinc/98/74/72/562987472.db2.gz MNDVTEUMTAQQKL-UHFFFAOYSA-N 1 0 426.520 3.829 1 0 IHAFRO CCC[N@H+](CCCON1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(OC)c2C1 ZINC000013737084 563002429 /nfs/dbraw/zinc/00/24/29/563002429.db2.gz AHHHNGSCPKOKHX-IBGZPJMESA-N 1 0 444.572 3.742 1 0 IHAFRO COc1cccc2c1CCC[C@H]2C[N@H+](C)CCc1ccc2c(c1)N(S(C)(=O)=O)CC2 ZINC000013761435 563005208 /nfs/dbraw/zinc/00/52/08/563005208.db2.gz VDJUYPQUGJRMOS-FQEVSTJZSA-N 1 0 428.598 3.612 1 0 IHAFRO Cc1ccc(N2CC[NH+](CCCNc3ncccc3C(=O)N(C)C)CC2)c(-n2cccc2)c1 ZINC000013764568 563005497 /nfs/dbraw/zinc/00/54/97/563005497.db2.gz GVUBVHFFBZGMLV-UHFFFAOYSA-N 1 0 446.599 3.507 1 0 IHAFRO CO[P@](=O)(Oc1ccccc1-c1ccccc1O)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 ZINC000013795528 563007273 /nfs/dbraw/zinc/00/72/73/563007273.db2.gz WCYRNDXJLBQZGW-DJAUYKNWSA-N 1 0 430.441 3.978 1 0 IHAFRO CO[P@](=O)(Oc1ccccc1-c1ccccc1O)[C@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 ZINC000013795534 563007299 /nfs/dbraw/zinc/00/72/99/563007299.db2.gz WCYRNDXJLBQZGW-XETNRHBRSA-N 1 0 430.441 3.978 1 0 IHAFRO C[C@@H]1C[NH2+][C@@H](C)CN1C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(Cl)cc21 ZINC000013796206 563007403 /nfs/dbraw/zinc/00/74/03/563007403.db2.gz GAQHMGYYEGQCRH-UONOGXRCSA-N 1 0 445.951 3.603 1 0 IHAFRO Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(=O)NCC[NH+](C)C)cc42)CCC3)n1 ZINC000014976364 563016999 /nfs/dbraw/zinc/01/69/99/563016999.db2.gz WXSFBBIOPVGEJK-UHFFFAOYSA-N 1 0 440.551 3.706 1 0 IHAFRO NC(=[NH2+])c1cccc(O[C@@H](C(=O)Nc2ccc(N3CCOCC3)c(F)c2)c2ccccc2)c1 ZINC000026391620 563031610 /nfs/dbraw/zinc/03/16/10/563031610.db2.gz AXILADQNESPWAT-HSZRJFAPSA-N 1 0 448.498 3.705 1 0 IHAFRO Cn1nc(C2=CC[N@H+](CC[C@H]3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21 ZINC000026495827 563032580 /nfs/dbraw/zinc/03/25/80/563032580.db2.gz MWMKLQFOQVUILF-HSZRJFAPSA-N 1 0 434.515 3.605 1 0 IHAFRO C[N@H+](CCCCNC(=O)c1ccc(-c2ccccc2)cc1)[C@@H]1CCc2nc(N)ncc2C1 ZINC000026654987 563034759 /nfs/dbraw/zinc/03/47/59/563034759.db2.gz MXDNCXSBIMPXLA-HSZRJFAPSA-N 1 0 429.568 3.725 1 0 IHAFRO S=C1C[N@H+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CCN1Cc1ccccc1 ZINC000027749547 563046741 /nfs/dbraw/zinc/04/67/41/563046741.db2.gz PMVKMDBUCBQGHZ-UHFFFAOYSA-N 1 0 430.581 3.826 1 0 IHAFRO O=C(CCC[NH+]1CCC(NC(=O)NC(=O)c2ccccc2)CC1)c1c[nH]c2ccccc12 ZINC000027996803 563049139 /nfs/dbraw/zinc/04/91/39/563049139.db2.gz RHIPSHFOQATYEU-UHFFFAOYSA-N 1 0 432.524 3.735 1 0 IHAFRO [NH3+][C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028827015 563066570 /nfs/dbraw/zinc/06/65/70/563066570.db2.gz OKHUDYOUNFDWEI-LEWJYISDSA-N 1 0 440.440 3.579 1 0 IHAFRO CC(C)Cn1c2c(nc1C(F)(F)F)CCN(C(=O)C[C@H]([NH3+])Cc1cc(F)ccc1F)C2 ZINC000028956687 563070342 /nfs/dbraw/zinc/07/03/42/563070342.db2.gz IEVRTWAYWAATLW-OAHLLOKOSA-N 1 0 444.448 3.681 1 0 IHAFRO Nc1nc(N)c2c(cccc2OCC2CCN(C(=O)c3cccc4ccccc43)CC2)[nH+]1 ZINC000028971758 563071215 /nfs/dbraw/zinc/07/12/15/563071215.db2.gz QOOMDUSJASDCBP-UHFFFAOYSA-N 1 0 427.508 3.879 1 0 IHAFRO COc1ccccc1N1CC[NH+](CCNc2nc(C(F)(F)F)nc3ccccc32)CC1 ZINC000029127125 563074836 /nfs/dbraw/zinc/07/48/36/563074836.db2.gz FVJIMRXSKWNYGQ-UHFFFAOYSA-N 1 0 431.462 3.891 1 0 IHAFRO CC[NH+](CC)CCOC(=O)[C@](C)(c1ccc(O)cc1)c1ccc(OC(=O)N(C)C)cc1 ZINC000029324146 563077903 /nfs/dbraw/zinc/07/79/03/563077903.db2.gz WSSHBIZVZFEFDX-XMMPIXPASA-N 1 0 428.529 3.644 1 0 IHAFRO COc1ccc2c(c1)CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]21 ZINC000029341948 563078530 /nfs/dbraw/zinc/07/85/30/563078530.db2.gz SMGPPOYWLBSXLR-JXFKEZNVSA-N 1 0 447.560 3.575 1 0 IHAFRO CC[NH+](CC)CC[C@@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029408084 563079615 /nfs/dbraw/zinc/07/96/15/563079615.db2.gz BFECXTOKFYXZDH-IBGZPJMESA-N 1 0 435.572 3.898 1 0 IHAFRO C[NH+](C)CCN[C@@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccco1 ZINC000034804199 563087800 /nfs/dbraw/zinc/08/78/00/563087800.db2.gz HPLHOKOTNJQVJU-MRXNPFEDSA-N 1 0 437.384 3.826 1 0 IHAFRO CN1C(=O)Cc2cc(-c3cc(C(F)(F)F)cc4ncc(N5CC[NH+](C)CC5)nc43)ccc21 ZINC000040401485 563100907 /nfs/dbraw/zinc/10/09/07/563100907.db2.gz YYNGKDXQCVGCCA-UHFFFAOYSA-N 1 0 441.457 3.586 1 0 IHAFRO COc1cc(-n2cnc3cc(-c4cccnc4)sc3c2=O)ccc1OCC[NH+]1CCCC1 ZINC000040567142 563105034 /nfs/dbraw/zinc/10/50/34/563105034.db2.gz VYJJKOZBWCRJAE-UHFFFAOYSA-N 1 0 448.548 3.992 1 0 IHAFRO CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C[NH2+]Cc4ccco4)cc3)c(F)c2)C(=O)O1 ZINC000040835681 563107236 /nfs/dbraw/zinc/10/72/36/563107236.db2.gz QERMFGYMYLKTCL-NRFANRHFSA-N 1 0 437.471 3.837 1 0 IHAFRO C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4ccc5nonc5c4)c3n2)CC1 ZINC000040847583 563107715 /nfs/dbraw/zinc/10/77/15/563107715.db2.gz JVGRZDBRTSFORX-UHFFFAOYSA-N 1 0 443.433 3.549 1 0 IHAFRO O=C(NCc1cccc(-c2cccc(CN3C[C@@H]4C[C@H]3C[NH2+]4)c2)c1)c1ccc2c(c1)OCO2 ZINC000040954763 563114455 /nfs/dbraw/zinc/11/44/55/563114455.db2.gz KENDXJSKWIECKF-ZEQRLZLVSA-N 1 0 441.531 3.558 1 0 IHAFRO Cc1ccc2c(cc(Cl)cc2N2CC[NH+](CCc3ccc4c(c3)NC(=O)CO4)CC2)n1 ZINC000042888145 563115896 /nfs/dbraw/zinc/11/58/96/563115896.db2.gz VOSXYXQMEFDJMI-UHFFFAOYSA-N 1 0 436.943 3.892 1 0 IHAFRO COc1ccc2c(c1)n(CC[NH+](C)C)c(C)c2C(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000043014124 563116722 /nfs/dbraw/zinc/11/67/22/563116722.db2.gz RFRQRJDPSCRPCE-UHFFFAOYSA-N 1 0 426.513 3.777 1 0 IHAFRO CN(CC[NH2+]Cc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1)S(C)(=O)=O ZINC000045188176 563123009 /nfs/dbraw/zinc/12/30/09/563123009.db2.gz HGFUPGVDKJVGIO-UHFFFAOYSA-N 1 0 434.565 3.878 1 0 IHAFRO O=C1Cc2c(ccc3c2OC[C@H](C[NH2+]CC[C@@H]2CCc4[nH]c5ccc(F)cc5c4C2)O3)N1 ZINC000045254395 563127034 /nfs/dbraw/zinc/12/70/34/563127034.db2.gz CBHNJIKFZUSAPH-HOCLYGCPSA-N 1 0 435.499 3.726 1 0 IHAFRO CC(C)Oc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@@H+](Cc2cc[nH]n2)CC3)cc1 ZINC000048999215 563135072 /nfs/dbraw/zinc/13/50/72/563135072.db2.gz GHHKXCCOHHVPRP-UHFFFAOYSA-N 1 0 440.569 3.599 1 0 IHAFRO CNC(=O)Cn1c2ccccc2n(C2CC[NH+](Cc3ccc(C)c4ccccc34)CC2)c1=O ZINC000049033179 563135930 /nfs/dbraw/zinc/13/59/30/563135930.db2.gz KYKJGXCNYAPKHK-UHFFFAOYSA-N 1 0 442.563 3.848 1 0 IHAFRO C[NH2+]CCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCC2CCCCC2)c1 ZINC000049067205 563137272 /nfs/dbraw/zinc/13/72/72/563137272.db2.gz QQZTVOYBNMHDNQ-UHFFFAOYSA-N 1 0 437.510 3.510 1 0 IHAFRO O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1C[NH2+]C[C@@H]1c1ccc(Br)cc1 ZINC000049111626 563138255 /nfs/dbraw/zinc/13/82/55/563138255.db2.gz NEHGHSXICYDAEU-HZPDHXFCSA-N 1 0 446.732 3.886 1 0 IHAFRO COc1ccc(OCC[NH2+]C[C@H]2COC(c3ccccc3)(c3ccccc3)O2)cc1OC ZINC000049112999 563138410 /nfs/dbraw/zinc/13/84/10/563138410.db2.gz NTHBZKNEJJJYGF-QHCPKHFHSA-N 1 0 435.520 3.989 1 0 IHAFRO CCC(=O)N1C[C@@H]2[C@H]([NH+]3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000049124717 563138822 /nfs/dbraw/zinc/13/88/22/563138822.db2.gz OVUUJSWTQQWBBJ-PWIZWCRZSA-N 1 0 438.399 3.612 1 0 IHAFRO C[NH+](C)CCNC(=O)c1ccc2c(c1)C[C@@H](c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2 ZINC000049792375 563139861 /nfs/dbraw/zinc/13/98/61/563139861.db2.gz DOVACETXYXXOTL-GOSISDBHSA-N 1 0 447.564 3.697 1 0 IHAFRO CC[C@H](NC(=O)[C@H]1[NH2+]CC[C@@H]1O)c1ccc(-c2noc(CCC3CCCCC3)n2)cc1 ZINC000058506210 563143672 /nfs/dbraw/zinc/14/36/72/563143672.db2.gz OLDDAHJZTORONS-ONTIZHBOSA-N 1 0 426.561 3.540 1 0 IHAFRO C[NH+]1CCN(Cc2c3c(nc4ccc(Cl)cc42)-c2cc4ccccc4c(=O)n2C3)CC1 ZINC000058576510 563144880 /nfs/dbraw/zinc/14/48/80/563144880.db2.gz ZXENCASMQQNMDL-UHFFFAOYSA-N 1 0 430.939 3.979 1 0 IHAFRO COC[C@H]1CCCN1C(=O)c1cn2c(n1)nc(C)c(C[NH3+])c2-c1ccc(Cl)cc1Cl ZINC000058581138 563144925 /nfs/dbraw/zinc/14/49/25/563144925.db2.gz XVKWLASBXAWEPG-CQSZACIVSA-N 1 0 448.354 3.721 1 0 IHAFRO Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2C[C@H]3CC[C@@H](C2)[N@H+]3C2CCC2)cc1 ZINC000062225002 563152201 /nfs/dbraw/zinc/15/22/01/563152201.db2.gz KYRLBWPPCQXLFP-VXNXHJTFSA-N 1 0 432.547 3.651 1 0 IHAFRO O=C1NCc2cc(F)c(OCCC[NH+]3CCN(c4cccc5cc(F)ccc54)CC3)cc21 ZINC000064540138 563155230 /nfs/dbraw/zinc/15/52/30/563155230.db2.gz NUHXXOFRYNFFKK-UHFFFAOYSA-N 1 0 437.490 3.953 1 0 IHAFRO O=C1NCc2ccc(OCCC[NH+]3CCN(c4cccc5cc(F)c(F)cc54)CC3)cc21 ZINC000064549374 563155761 /nfs/dbraw/zinc/15/57/61/563155761.db2.gz AXOOPBWOJVOGHK-UHFFFAOYSA-N 1 0 437.490 3.953 1 0 IHAFRO Cn1cc(C(=O)N2CCC([NH2+][C@@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)cn1 ZINC000072142693 563164870 /nfs/dbraw/zinc/16/48/70/563164870.db2.gz KZFIHNHQLJKYGZ-NRFANRHFSA-N 1 0 443.473 3.818 1 0 IHAFRO CCSc1ccccc1Nc1nc(N2CC[NH2+]CC2)nc2c(NCC3CC3)ncnc12 ZINC000084596647 563174118 /nfs/dbraw/zinc/17/41/18/563174118.db2.gz NEUMREBIAGWFFP-UHFFFAOYSA-N 1 0 436.589 3.507 1 0 IHAFRO [NH3+][C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(Cl)c1 ZINC000088261148 563180359 /nfs/dbraw/zinc/18/03/59/563180359.db2.gz ARGQHYFUQIQHEO-GOTSBHOMSA-N 1 0 449.016 3.648 1 0 IHAFRO C[N@@H+]1CC[C@]23Cc4nc5c(cccc5C(F)(F)F)cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095559288 563182004 /nfs/dbraw/zinc/18/20/04/563182004.db2.gz KAADRTIEZHUKOL-GMKZXUHWSA-N 1 0 440.465 3.987 1 0 IHAFRO CC[N@@H+]1CCC(c2ccccc2)=C(C(=O)OCCc2cc(OC)c(OC)c(OC)c2)C1 ZINC000095596336 563191558 /nfs/dbraw/zinc/19/15/58/563191558.db2.gz VDZGMWCUWYYHKA-UHFFFAOYSA-N 1 0 425.525 3.978 1 0 IHAFRO F[C@H]1C[NH2+]CC[C@H]1Oc1cccc2ccc(-c3nnc4ccc(Br)cn43)nc21 ZINC000096175045 563196171 /nfs/dbraw/zinc/19/61/71/563196171.db2.gz GFKGJYLACPSTJU-GOEBONIOSA-N 1 0 442.292 3.786 1 0 IHAFRO C[C@H]1CC[C@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000085648657 291373051 /nfs/dbraw/zinc/37/30/51/291373051.db2.gz IUKLSMSEHKDIIP-NPFKDHJPSA-N 1 0 431.661 3.678 1 0 biogenic,in-vitro IHAFRO COC(=O)c1csc(N2[NH2+]C3=C(C[C@H](c4ccccc4)CC3)[C@@]2(O)C(F)(F)F)n1 ZINC000016957525 557475884 /nfs/dbraw/zinc/47/58/84/557475884.db2.gz CRGDPZWFEPSJKV-FHSNZYRGSA-N 1 0 425.432 3.941 2 0 IHAFRO C[N@H+](CCOCCNC(=S)NC(=O)c1ccc(Cl)c(Cl)c1)Cc1ccccc1 ZINC000001535271 562922482 /nfs/dbraw/zinc/92/24/82/562922482.db2.gz XRBNRPQFWXMTTE-UHFFFAOYSA-N 1 0 440.396 3.746 1 0 IHAFRO CC[NH+](CC)CCCN(c1cc(OC)cc2nccnc21)S(=O)(=O)c1ccc(C)cc1 ZINC000001593223 562923129 /nfs/dbraw/zinc/92/31/29/562923129.db2.gz ZTPYPAVVDJXCNJ-UHFFFAOYSA-N 1 0 442.585 3.874 1 0 IHAFRO CC[C@@H](C)N1CN(c2ccccc2)C2(CC[NH+](C[C@H]3COc4ccccc4O3)CC2)C1=O ZINC000001641819 562923581 /nfs/dbraw/zinc/92/35/81/562923581.db2.gz DTTVXMWPIYNNBR-IRLDBZIGSA-N 1 0 435.568 3.766 1 0 IHAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]2(OCCCc1ccccc1)CCC(=O)[C@]3(C)O5 ZINC000003817803 562938733 /nfs/dbraw/zinc/93/87/33/562938733.db2.gz YLXOHYYZBORDAJ-NVSKSXHLSA-N 1 0 433.548 3.792 1 0 IHAFRO COc1ccc(CNC(=O)c2cc3c(cccc3O)n2Cc2cccc(C(N)=[NH2+])c2)cc1 ZINC000003831847 562939078 /nfs/dbraw/zinc/93/90/78/562939078.db2.gz JSZKLTNWMABBAE-UHFFFAOYSA-N 1 0 428.492 3.618 1 0 IHAFRO Cc1c(F)c(Oc2cccc(CCC(N)=O)c2)nc(Oc2cccc(C(N)=[NH2+])c2)c1F ZINC000013474005 562988584 /nfs/dbraw/zinc/98/85/84/562988584.db2.gz HDGJICRXUVINBI-UHFFFAOYSA-N 1 0 426.423 3.955 1 0 IHAFRO CCCC[NH2+]C[C@H](O)Cn1c(C)c(C(=O)CCc2ccccc2)c(=O)n1-c1ccccc1 ZINC000013555989 562993109 /nfs/dbraw/zinc/99/31/09/562993109.db2.gz OZEXOCILYLUAHK-QHCPKHFHSA-N 1 0 435.568 3.514 1 0 IHAFRO COc1ccc(OC)c(C[N@@H+]2CCC[C@@H](CCC(=O)N(C)CCc3ccccn3)C2)c1 ZINC000013596185 562996676 /nfs/dbraw/zinc/99/66/76/562996676.db2.gz DIOUQXXJBBBMQJ-FQEVSTJZSA-N 1 0 425.573 3.792 3 0 IHAFRO CCC[N@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(O)c2C1 ZINC000013737091 563002411 /nfs/dbraw/zinc/00/24/11/563002411.db2.gz SWQROGXQGSMWNA-IBGZPJMESA-N 1 0 428.573 3.897 1 0 IHAFRO C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)[C@@H](C)C[NH2+]1 ZINC000013796197 563007409 /nfs/dbraw/zinc/00/74/09/563007409.db2.gz GAQHMGYYEGQCRH-KGLIPLIRSA-N 1 0 445.951 3.603 1 0 IHAFRO [NH3+]CCc1nc(CN2CCN(C(=O)c3cccc4ccccc43)Cc3ccccc32)c[nH]1 ZINC000013803041 563008078 /nfs/dbraw/zinc/00/80/78/563008078.db2.gz KLRJPCZZJFJRCO-UHFFFAOYSA-N 1 0 425.536 3.727 1 0 IHAFRO COc1ccc(OC)c(C[NH+]2CCC3(C[C@H]3C(=O)NCCc3ccccc3OC)CC2)c1 ZINC000014879765 563015138 /nfs/dbraw/zinc/01/51/38/563015138.db2.gz UWSRDVGDRDSNGW-QFIPXVFZSA-N 1 0 438.568 3.673 1 0 IHAFRO COc1ccc([C@H]2[C@@H](C(=O)NCC[NH+](C)C)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000020104113 563023596 /nfs/dbraw/zinc/02/35/96/563023596.db2.gz UWUUTKKGLWWIFR-DQEYMECFSA-N 1 0 449.595 3.986 1 0 IHAFRO C[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)sc2nc(-c4ccccc4)cn32)CC1 ZINC000020490384 563024971 /nfs/dbraw/zinc/02/49/71/563024971.db2.gz FHKLHGOENLBPJA-UHFFFAOYSA-N 1 0 433.581 3.583 1 0 IHAFRO CC(=O)O[C@@H]1[C@@H]2Oc3c4c(ccc3O)C[C@@H]3[C@H](C[C@@H]1c1ccccc1)[C@@]42CC[N@@H+]3C1CC1 ZINC000026838439 563037447 /nfs/dbraw/zinc/03/74/47/563037447.db2.gz HHTYJKRXTYOCDG-JNWAKMHNSA-N 1 0 431.532 3.919 1 0 IHAFRO COc1ccc([C@@H]2Sc3cc(F)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027733045 563046174 /nfs/dbraw/zinc/04/61/74/563046174.db2.gz KEBVWAWRPKKKAC-RTWAWAEBSA-N 1 0 432.517 3.508 1 0 IHAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2cccc3c2[C@]2(O)CCCCC[C@H]32)cc1OC ZINC000027885545 563047988 /nfs/dbraw/zinc/04/79/88/563047988.db2.gz SSBIPMPHVUHNNM-KCPMXOJXSA-N 1 0 441.568 3.525 1 0 IHAFRO Cc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N(C)[C@@H]4CC[N@H+](C)C4)C3)s2)cc1 ZINC000028461252 563055070 /nfs/dbraw/zinc/05/50/70/563055070.db2.gz WNRXBLJWAZTUIA-UXHICEINSA-N 1 0 440.613 3.626 1 0 IHAFRO CC(C)(C)c1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000028572457 563059583 /nfs/dbraw/zinc/05/95/83/563059583.db2.gz FNKNOFUOGAUDJG-UHFFFAOYSA-N 1 0 425.558 3.621 1 0 IHAFRO O=C(N[C@H]1CCC[C@H]1[NH2+]Cc1ccc(Cl)s1)c1ccc(-n2ccccc2=O)cc1 ZINC000028822931 563065848 /nfs/dbraw/zinc/06/58/48/563065848.db2.gz BVLYCYKVFCIEDX-MOPGFXCFSA-N 1 0 427.957 3.993 1 0 IHAFRO CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1C[C@@H](C)CF)[C@H]2O5 ZINC000029243221 563077112 /nfs/dbraw/zinc/07/71/12/563077112.db2.gz UAJHQGGBORDTST-TVLPHGAVSA-N 1 0 445.575 3.583 1 0 IHAFRO CC[NH+](CC)C[C@H]1CCCCN1CC(=O)N1c2cc(C)ccc2C(=O)Nc2cccnc21 ZINC000029407145 563079601 /nfs/dbraw/zinc/07/96/01/563079601.db2.gz AWNQBPUEPGODQB-LJQANCHMSA-N 1 0 435.572 3.817 1 0 IHAFRO Oc1ccc2c3c1O[C@H]1c4[nH]c5c(cccc5F)c4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000029409287 563079743 /nfs/dbraw/zinc/07/97/43/563079743.db2.gz GKAYFPSXBGBKFN-UAZYKBCHSA-N 1 0 432.495 3.712 1 0 IHAFRO Cc1ccc2c(c1)[nH]c1c2C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000029414251 563079979 /nfs/dbraw/zinc/07/99/79/563079979.db2.gz LIUQCOGSXSGPEV-NVSKSXHLSA-N 1 0 428.532 3.881 1 0 IHAFRO O=C1CNC(=O)N1CCCC[N@@H+]1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1 ZINC000029559413 563082275 /nfs/dbraw/zinc/08/22/75/563082275.db2.gz UUYRCQYBLRBKJC-KNQAVFIVSA-N 1 0 440.494 3.606 1 0 IHAFRO O[C@H](COc1ccccc1)CN1CC[NH+](C2c3ccccc3CCc3ccccc32)CC1 ZINC000029566584 563082654 /nfs/dbraw/zinc/08/26/54/563082654.db2.gz KEIMGTXXADBIOY-DEOSSOPVSA-N 1 0 428.576 3.932 1 0 IHAFRO C[C@@H]1c2cccc3cccc(c23)[C@H]1C(=O)N(C)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CC[NH2+]C1 ZINC000029569279 563082953 /nfs/dbraw/zinc/08/29/53/563082953.db2.gz FGPRCEIOCKKCMF-PEZVSODSSA-N 1 0 433.596 3.832 1 0 IHAFRO C[C@H]1CN(Cc2ccc(CCC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)CC[NH2+]1 ZINC000034849860 563088263 /nfs/dbraw/zinc/08/82/63/563088263.db2.gz JQZZNHXEISJTIM-FQEVSTJZSA-N 1 0 438.591 3.655 1 0 IHAFRO CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccc(F)cc3)CC1=O)C2 ZINC000035000778 563088716 /nfs/dbraw/zinc/08/87/16/563088716.db2.gz XWZAXTGZXFCRFU-SANMLTNESA-N 1 0 437.603 3.912 1 0 IHAFRO CCCCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000036349105 563093082 /nfs/dbraw/zinc/09/30/82/563093082.db2.gz CUPOAFCUPQVFSP-UHFFFAOYSA-N 1 0 425.558 3.666 1 0 IHAFRO CN(c1cccc2nc(CN3CCC[C@H]4CCc5cccnc5[C@H]43)cn21)[C@H]1CC[N@H+](C)C1 ZINC000036479478 563095556 /nfs/dbraw/zinc/09/55/56/563095556.db2.gz ICZPLMCVXJLMHV-YBXDKENTSA-N 1 0 430.600 3.769 1 0 IHAFRO Cc1c(CNC(=O)c2ccc3c(c2)OCO3)cccc1-c1cccc(CN2CC[NH2+]CC2)c1 ZINC000040430123 563103378 /nfs/dbraw/zinc/10/33/78/563103378.db2.gz NENDOUAXXLHWFM-UHFFFAOYSA-N 1 0 443.547 3.726 1 0 IHAFRO C[C@H]1[C@H]2CC[C@H]3[C@@H]4CC=C5C[C@@H](N(C)S(=O)(=O)N(C)C)CC[C@]5(C)[C@H]4CC[C@]23C[N@@H+]1C ZINC000040847004 563107578 /nfs/dbraw/zinc/10/75/78/563107578.db2.gz FCYPHPNRZQRBEL-DPBQVHGISA-N 1 0 449.705 3.986 1 0 IHAFRO C[C@H](C[C@H](NC(=O)C1CCC1)c1ccccc1)[NH+]1CCC(c2nnc(CN(C)C)o2)CC1 ZINC000040863054 563108364 /nfs/dbraw/zinc/10/83/64/563108364.db2.gz DIAMDXFHMNROML-GCJKJVERSA-N 1 0 439.604 3.747 1 0 IHAFRO C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc5c(c4)CC(=O)N5)c3n2)CC1 ZINC000040895162 563110376 /nfs/dbraw/zinc/11/03/76/563110376.db2.gz WGKKOKISKNKUQW-UHFFFAOYSA-N 1 0 427.430 3.562 1 0 IHAFRO Cc1ccc(-c2cccc(CN3CC[NH2+]CC3)c2)cc1CNC(=O)c1ccc2c(c1)OCO2 ZINC000040955154 563114593 /nfs/dbraw/zinc/11/45/93/563114593.db2.gz JBFZFDYEPFJJLV-UHFFFAOYSA-N 1 0 443.547 3.726 1 0 IHAFRO COc1cccc2c1S(=O)(=O)[C@H](C)[C@H](c1ccc(OCCC[NH+]3CCCC3)cc1)O2 ZINC000043019943 563117087 /nfs/dbraw/zinc/11/70/87/563117087.db2.gz OEPQINMROZHEAJ-VGOFRKELSA-N 1 0 431.554 3.856 1 0 IHAFRO C[NH2+]CCNC(=O)[C@@H]1Cc2c3cccc(C)c3[nH]c2[C@@H](c2ccc(Cl)c(Cl)c2)N1 ZINC000045189540 563123202 /nfs/dbraw/zinc/12/32/02/563123202.db2.gz CSPDXERJCHGZEB-AZUAARDMSA-N 1 0 431.367 3.722 1 0 IHAFRO CCOc1ncccc1C[N@@H+]1CC[C@H](N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1 ZINC000045230318 563126060 /nfs/dbraw/zinc/12/60/60/563126060.db2.gz SUXGUNQQXSCSBT-NRFANRHFSA-N 1 0 447.539 3.666 1 0 IHAFRO C[NH2+][C@@H](C)C(=O)Nc1nc2c(s1)CCCC[C@@H]2C(=O)N[C@@H]1CCCc2ccccc21 ZINC000045334380 563131069 /nfs/dbraw/zinc/13/10/69/563131069.db2.gz IVKFBGNLUYZKLZ-JCGIZDLHSA-N 1 0 426.586 3.693 1 0 IHAFRO CCCc1nc(-c2ccc(F)cc2)oc1C[NH2+][C@@H](C)CN1CCN(c2ncccn2)CC1 ZINC000045355783 563132585 /nfs/dbraw/zinc/13/25/85/563132585.db2.gz NPPOCAYOOQJXDC-SFHVURJKSA-N 1 0 438.551 3.524 1 0 IHAFRO CNC(=O)Cn1c2ccccc2n(C2CC[NH+](C3CCC(c4ccccc4)CC3)CC2)c1=O ZINC000049054573 563137129 /nfs/dbraw/zinc/13/71/29/563137129.db2.gz RGMDBHIVIDBPLQ-UHFFFAOYSA-N 1 0 446.595 3.912 1 0 IHAFRO COc1cccc(N2CCN(CC[NH2+]CCc3ccccc3)[C@@H](Cc3ccc(O)cc3)C2)c1 ZINC000059790696 563146742 /nfs/dbraw/zinc/14/67/42/563146742.db2.gz XUJYYSKCFUDNOW-SANMLTNESA-N 1 0 445.607 3.966 1 0 IHAFRO C[NH+]1CCN(c2nc(-c3ccccc3)nc3ccc(I)cc32)CC1 ZINC000064446537 563153053 /nfs/dbraw/zinc/15/30/53/563153053.db2.gz HQGBCIVRNNJBCW-UHFFFAOYSA-N 1 0 430.293 3.653 1 0 IHAFRO Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2[nH]c(=O)ccc2n1-c1ccccc1 ZINC000072180118 563166722 /nfs/dbraw/zinc/16/67/22/563166722.db2.gz WJJKEGAJQNHCKY-UHFFFAOYSA-N 1 0 444.510 3.815 1 0 IHAFRO O=C(c1cc[nH]n1)N1CCC([NH2+][C@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072185662 563168056 /nfs/dbraw/zinc/16/80/56/563168056.db2.gz TVYWQYOOHZAWEM-HXUWFJFHSA-N 1 0 429.446 3.807 1 0 IHAFRO Cc1cccc(-c2c(-c3ccncc3)nc(NC[C@H]([NH3+])Cc3ccccc3)n(C)c2=O)c1 ZINC000073293763 563171897 /nfs/dbraw/zinc/17/18/97/563171897.db2.gz PEEMSUJXJVLHFP-JOCHJYFZSA-N 1 0 425.536 3.800 1 0 IHAFRO COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)ncc32)cc1NC1CC[NH+](C)CC1 ZINC000095579220 563186985 /nfs/dbraw/zinc/18/69/85/563186985.db2.gz SQSQBLYTFZOXAG-UHFFFAOYSA-N 1 0 448.976 3.750 1 0 IHAFRO CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCC[N@@H+]3CN1CCN(Cc2ccccc2)CC1 ZINC000095583297 563188173 /nfs/dbraw/zinc/18/81/73/563188173.db2.gz PPZSMQGNJNLWDG-VYKTZEHYSA-N 1 0 444.623 3.992 1 0 IHAFRO CCOc1cc(N)c(C(=O)Nc2ccc(F)c(Cl)c2)cc1NC(=O)/C=C/C[NH+](C)C ZINC000096928312 563198304 /nfs/dbraw/zinc/19/83/04/563198304.db2.gz HYFRIENBZLGTIC-AATRIKPKSA-N 1 0 434.899 3.769 1 0 IHAFRO C[C@@H]1CCC[N@@H+]1[C@@H]1CCN(c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)C1 ZINC000096929224 563198462 /nfs/dbraw/zinc/19/84/62/563198462.db2.gz JQCBSJURRVBDRO-QFQXNSOFSA-N 1 0 448.611 3.834 1 0 IHAFRO COc1ccc(NC(=O)Nc2ccc3cc(C(=O)N[C@H]4C[NH+]5CCC4CC5)oc3c2)cc1 ZINC000003938431 562939501 /nfs/dbraw/zinc/93/95/01/562939501.db2.gz DTWUJBKFCQXSLJ-FQEVSTJZSA-N 1 0 434.496 3.909 1 0 IHAFRO NC(=O)C1(c2ccccc2)CC[NH+](CCCC[C@]23CCCc4cccc(c42)NC3=O)CC1 ZINC000013473706 562988388 /nfs/dbraw/zinc/98/83/88/562988388.db2.gz VFVJSSWUYPHDQW-MHZLTWQESA-N 1 0 431.580 3.902 1 0 IHAFRO CCN(C(=O)C1=CCC[C@H]1C(=O)NCc1ccc(C(N)=[NH2+])cc1)c1cc(Cl)ccc1C ZINC000013493924 562990876 /nfs/dbraw/zinc/99/08/76/562990876.db2.gz BOAPQIZSLVJDEB-LJQANCHMSA-N 1 0 438.959 3.938 1 0 IHAFRO CCCC[NH2+]C[C@@H](O)Cn1c(C)c(C(=O)CCc2ccccc2)c(=O)n1-c1ccccc1 ZINC000013555986 562993119 /nfs/dbraw/zinc/99/31/19/562993119.db2.gz OZEXOCILYLUAHK-HSZRJFAPSA-N 1 0 435.568 3.514 1 0 IHAFRO C[NH+](C)CCOC(=O)/C=C/[C@@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013780622 563006491 /nfs/dbraw/zinc/00/64/91/563006491.db2.gz LLIUJEHOUCQWGP-JJWMPPHBSA-N 1 0 433.633 3.782 1 0 IHAFRO COc1cc(Br)cc(C(=O)NC[C@H]2CCC[N@@H+]2Cc2ccccc2)c1OC ZINC000013820621 563009986 /nfs/dbraw/zinc/00/99/86/563009986.db2.gz VQFIJOMUUDIPOY-QGZVFWFLSA-N 1 0 433.346 3.861 1 0 IHAFRO Cn1cc(C2=C(c3c4ccccc4n4c3CC[C@@H](C[NH3+])CC4)C(=O)NC2=O)c2ccccc21 ZINC000013861111 563012630 /nfs/dbraw/zinc/01/26/30/563012630.db2.gz KHZQIBLXYBPFAA-MRXNPFEDSA-N 1 0 438.531 3.611 1 0 IHAFRO NC(=[NH2+])c1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-n3ccnc3)cc2)c1 ZINC000014950695 563015669 /nfs/dbraw/zinc/01/56/69/563015669.db2.gz MBUSOSLPKAWWDF-UHFFFAOYSA-N 1 0 439.401 3.613 1 0 IHAFRO COC(=O)C1=C(C)N(Cc2ccccc2)C(NCCCCO)=[NH+][C@H]1CCc1ccccc1 ZINC000015937409 563019279 /nfs/dbraw/zinc/01/92/79/563019279.db2.gz XBZXBUHLKZKRGP-QHCPKHFHSA-N 1 0 435.568 3.669 3 0 IHAFRO C[NH+](C)CCCOc1cc(C(=O)Nc2ccn(-c3ccccc3)n2)n(Cc2ccccc2)n1 ZINC000026026600 563028845 /nfs/dbraw/zinc/02/88/45/563028845.db2.gz NPOAPZWSQCPFDI-UHFFFAOYSA-N 1 0 444.539 3.700 1 0 IHAFRO CCCC[C@@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(ccc4O)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000026160701 563029230 /nfs/dbraw/zinc/02/92/30/563029230.db2.gz LZTLVWCCEHZVHM-IFABYKJXSA-N 1 0 425.569 3.554 1 0 IHAFRO CCCCC(=O)OC[C@@]1(C)CCc2c(C)c(OC(=O)[C@@H](N)CCCC[NH3+])c(C)c(C)c2O1 ZINC000026488557 563032471 /nfs/dbraw/zinc/03/24/71/563032471.db2.gz IQMKMAOCOPOWPG-NBGIEHNGSA-N 1 0 448.604 3.791 1 0 IHAFRO [NH3+]CCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc32)nc2cc(F)ccc21 ZINC000026645701 563034443 /nfs/dbraw/zinc/03/44/43/563034443.db2.gz ZHVJDIMNKRBXQL-UHFFFAOYSA-N 1 0 427.277 3.973 1 0 IHAFRO C[NH+](C)CCOC(=O)/C=C/[C@@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C ZINC000026824436 563037054 /nfs/dbraw/zinc/03/70/54/563037054.db2.gz LLIUJEHOUCQWGP-ZUSQELBCSA-N 1 0 433.633 3.782 1 0 IHAFRO C[C@@H](CCc1ccc2c(c1)OCO2)[NH2+]C[C@H](O)c1ccc(O)c(C(=O)NCC(C)(C)C)c1 ZINC000026982135 563038510 /nfs/dbraw/zinc/03/85/10/563038510.db2.gz HPHCNCWHKYFUKD-KKSFZXQISA-N 1 0 442.556 3.541 1 0 IHAFRO O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2nc3ccccc3s2)CC1 ZINC000027199015 563040611 /nfs/dbraw/zinc/04/06/11/563040611.db2.gz LIMSWAKIMHSXNK-UHFFFAOYSA-N 1 0 440.613 3.908 1 0 IHAFRO COc1ccc([C@H]2Sc3cc(F)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027733077 563046227 /nfs/dbraw/zinc/04/62/27/563046227.db2.gz KEBVWAWRPKKKAC-NHCUHLMSSA-N 1 0 432.517 3.508 1 0 IHAFRO COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(Nc5ccccc5)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000027842256 563047184 /nfs/dbraw/zinc/04/71/84/563047184.db2.gz STZRRWTYBOLMHZ-LHIMOPHOSA-N 1 0 430.548 3.948 1 0 IHAFRO COC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@@H](Cc1ccccc1)c1c[nH]c2ccc(C(N)=[NH2+])cc21 ZINC000028349460 563053132 /nfs/dbraw/zinc/05/31/32/563053132.db2.gz QYQFYCXVJNUNSF-QMHWCDLVSA-N 1 0 446.551 3.626 1 0 IHAFRO CC(C)CNc1ncc(Cl)cc1C(=O)NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000028526192 563056859 /nfs/dbraw/zinc/05/68/59/563056859.db2.gz GDZZEHNKZPMFJP-UHFFFAOYSA-N 1 0 444.963 3.926 1 0 IHAFRO COc1ccccc1CO[C@@H](c1cccc(I)c1)[C@H]1C[NH2+]CCO1 ZINC000028881298 563067787 /nfs/dbraw/zinc/06/77/87/563067787.db2.gz ROIAVNVAPGZKLU-MOPGFXCFSA-N 1 0 439.293 3.546 1 0 IHAFRO C[NH2+]Cc1ccc2c(c1)nc(Cn1c3ccccc3c(=O)n(C3CC3)c1=O)n2CCC(C)C ZINC000028824461 563066052 /nfs/dbraw/zinc/06/60/52/563066052.db2.gz RAKQOOFVYWWABM-UHFFFAOYSA-N 1 0 445.567 3.662 1 0 IHAFRO CCOc1ccccc1O[C@H](c1cccc(I)c1)[C@H]1C[NH2+]CCO1 ZINC000028881186 563067856 /nfs/dbraw/zinc/06/78/56/563067856.db2.gz HSWOQTIYXJOYJD-RTBURBONSA-N 1 0 439.293 3.798 1 0 IHAFRO Cc1ccc(CN2C(=O)c3ccc(C(=O)NCCC[N@H+]4CCCC[C@H]4C)cc3C2=O)cc1 ZINC000028884641 563068066 /nfs/dbraw/zinc/06/80/66/563068066.db2.gz CVSDMGSLOOUFLF-LJQANCHMSA-N 1 0 433.552 3.786 1 0 IHAFRO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CC[NH+](C)CC1 ZINC000029564345 563082459 /nfs/dbraw/zinc/08/24/59/563082459.db2.gz UEWRHTSERXIBRC-UHFFFAOYSA-N 1 0 445.926 3.801 1 0 IHAFRO C[C@@H]1C[NH2+]CCN1CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(N)nc2n1 ZINC000029564129 563082474 /nfs/dbraw/zinc/08/24/74/563082474.db2.gz KBDZRILTKOSYJR-CYBMUJFWSA-N 1 0 446.386 3.677 1 0 IHAFRO C[C@@H]1c2cccc3cccc(c23)[C@@H]1C(=O)N(C)[C@H]1CC[C@@]2(CCCO2)C[C@@H]1N1CC[NH2+]C1 ZINC000029569273 563082981 /nfs/dbraw/zinc/08/29/81/563082981.db2.gz FGPRCEIOCKKCMF-UPVHCHBVSA-N 1 0 433.596 3.832 1 0 IHAFRO CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)O[C@H]1CCC[N@H+](C)C1 ZINC000034207846 563085839 /nfs/dbraw/zinc/08/58/39/563085839.db2.gz WKEZGEHTYROLRA-INIZCTEOSA-N 1 0 438.553 3.935 1 0 IHAFRO Cc1cc(-n2ccc(N3CCNC3=O)n2)c2c([nH+]1)N(c1ccc(OC(C)C)cc1C)CC2 ZINC000038347189 563097506 /nfs/dbraw/zinc/09/75/06/563097506.db2.gz LFNSPSSAJSBXMS-UHFFFAOYSA-N 1 0 432.528 3.895 1 0 IHAFRO CC1(C)CC[C@H]([NH+]2CCC3(CC2)C(=O)N(CCO)CN3c2ccccc2)c2ccccc21 ZINC000040406514 563101363 /nfs/dbraw/zinc/10/13/63/563101363.db2.gz WKHQHQNKNHJSFM-DEOSSOPVSA-N 1 0 433.596 3.932 1 0 IHAFRO Cc1ccc2c(cccc2N2CC[NH+](CCCc3cccc4c3OCC(=O)N4C)CC2)n1 ZINC000040892487 563110088 /nfs/dbraw/zinc/11/00/88/563110088.db2.gz LXAUCMFDVSJMGT-UHFFFAOYSA-N 1 0 430.552 3.653 1 0 IHAFRO CCCc1c2ncnc(NCc3ccc(OC)c(Cl)c3)c2cc(NC(=O)C[NH3+])c1OC ZINC000040896831 563110588 /nfs/dbraw/zinc/11/05/88/563110588.db2.gz CSRKOIIDWZOVAA-UHFFFAOYSA-N 1 0 443.935 3.762 1 0 IHAFRO [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccs1)C(c1ccccc1)c1ccccc1 ZINC000040951226 563114012 /nfs/dbraw/zinc/11/40/12/563114012.db2.gz MREXOPXRMXCFEX-JTHBVZDNSA-N 1 0 433.577 3.515 1 0 IHAFRO COc1ccc2c(c1)S(=O)(=O)[C@@H](C)[C@H](c1ccc(OCCC[NH+]3CCCC3)cc1)O2 ZINC000043119508 563118629 /nfs/dbraw/zinc/11/86/29/563118629.db2.gz YZSDHSPCNCYZKJ-GAJHUEQPSA-N 1 0 431.554 3.856 1 0 IHAFRO O=C1NCc2cc(F)c(OCCC[NH+]3CCN(c4cccc5cccc(F)c54)CC3)cc21 ZINC000043194100 563119251 /nfs/dbraw/zinc/11/92/51/563119251.db2.gz XMDALBYMLNOLMP-UHFFFAOYSA-N 1 0 437.490 3.953 1 0 IHAFRO O=C(CN1CCC([NH2+]Cc2cnc(-c3ccc(Cl)cc3)[nH]2)CC1)N1CCc2ccccc21 ZINC000045195575 563124504 /nfs/dbraw/zinc/12/45/04/563124504.db2.gz NJJZUIYQYQFMOG-UHFFFAOYSA-N 1 0 449.986 3.873 1 0 IHAFRO O=c1[nH]c2cccc(CN3CC[NH+](C[C@@H]4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1 ZINC000045253067 563126805 /nfs/dbraw/zinc/12/68/05/563126805.db2.gz JFISKFBDHYUNMB-MRXNPFEDSA-N 1 0 434.515 3.664 1 0 IHAFRO COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CC[NH2+]C4)c2)cc1OC ZINC000045358883 563132925 /nfs/dbraw/zinc/13/29/25/563132925.db2.gz NCJPTEBNRKVZEU-UHFFFAOYSA-N 1 0 445.519 3.532 1 0 IHAFRO Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC[N@@H+](Cc2cc[nH]n2)CC3)cc1Cl ZINC000049019862 563135605 /nfs/dbraw/zinc/13/56/05/563135605.db2.gz CZZLANJHXIERAX-UHFFFAOYSA-N 1 0 430.961 3.773 1 0 IHAFRO COc1cccc(OCC[NH2+]C[C@H]2COC(c3ccccc3)(c3ccccc3)O2)c1OC ZINC000049020499 563135670 /nfs/dbraw/zinc/13/56/70/563135670.db2.gz JFRSZDORAGVQRA-QFIPXVFZSA-N 1 0 435.520 3.989 1 0 IHAFRO CNC(=O)CN1Cc2ccccc2N(C2CC[NH+](C3CCC(C(C)C)CC3)CC2)C1=O ZINC000049035757 563136297 /nfs/dbraw/zinc/13/62/97/563136297.db2.gz VAFKCMXVSAMWJK-UHFFFAOYSA-N 1 0 426.605 3.854 1 0 IHAFRO CN(Cc1ncc2ccccc2c1CNC(=O)[C@H]1CCC[N@@H+]1C)[C@H]1CCCc2cccnc21 ZINC000049071609 563137910 /nfs/dbraw/zinc/13/79/10/563137910.db2.gz IRBOGXGBKXNRNU-LOSJGSFVSA-N 1 0 443.595 3.850 1 0 IHAFRO C[C@H](Nc1nccc(N(CCCC[NH3+])C(=O)c2ccc3c(c2)CCO3)n1)c1ccccc1 ZINC000049072464 563137932 /nfs/dbraw/zinc/13/79/32/563137932.db2.gz DCPIZZSRWDTFOS-SFHVURJKSA-N 1 0 431.540 3.970 1 0 IHAFRO C=CC(=O)Nc1cccc(N(C)c2ccnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)n2)c1 ZINC000061958566 563151840 /nfs/dbraw/zinc/15/18/40/563151840.db2.gz MMXVXFHNVVQSJD-UHFFFAOYSA-N 1 0 443.555 3.864 3 0 IHAFRO CCCn1nc(S(=O)(=O)c2cccc3ccccc32)c2cc(N3CC[NH2+]CC3)ccc21 ZINC000064454041 563153559 /nfs/dbraw/zinc/15/35/59/563153559.db2.gz RQMUCGKCHQVFCE-UHFFFAOYSA-N 1 0 434.565 3.842 1 0 IHAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2CC[C@@]3(CCc4cc(F)ccc43)C2)n1C ZINC000064746304 563156775 /nfs/dbraw/zinc/15/67/75/563156775.db2.gz JLHIRWIMDKSLJU-QFIPXVFZSA-N 1 0 427.549 3.990 1 0 IHAFRO C[NH+]1CCN(CCCOc2cccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)c2)CC1 ZINC000066259274 563160492 /nfs/dbraw/zinc/16/04/92/563160492.db2.gz YGTSSIFMDDURBD-UHFFFAOYSA-N 1 0 426.605 3.793 1 0 IHAFRO [NH3+][C@H](CNc1nnc(-c2ccc3c(c2)CC(=O)N3)s1)Cc1ccc(C(F)(F)F)cc1 ZINC000072142698 563164898 /nfs/dbraw/zinc/16/48/98/563164898.db2.gz ULPHTBRVXJBSIQ-HNNXBMFYSA-N 1 0 433.459 3.700 1 0 IHAFRO CCCc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C(=O)OC)[N@@H+]3C)cc1I ZINC000073198611 563170088 /nfs/dbraw/zinc/17/00/88/563170088.db2.gz HBHKUPUWRATWLQ-IDCNUPLLSA-N 1 0 427.326 3.983 1 0 IHAFRO CN1CCN(C(=O)C[NH2+][C@H]2C[C@@H]2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1 ZINC000073240807 563171348 /nfs/dbraw/zinc/17/13/48/563171348.db2.gz ACGHLMNRRAVGJC-CTNGQTDRSA-N 1 0 435.465 3.731 1 0 IHAFRO FC(F)(F)Oc1cccc(-n2nnc3cc(Cl)c(NCC4CC[NH2+]CC4)nc32)c1 ZINC000073258713 563171518 /nfs/dbraw/zinc/17/15/18/563171518.db2.gz WNTHOTLXPLDFPC-UHFFFAOYSA-N 1 0 426.830 3.779 1 0 IHAFRO [NH3+][C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccc(Cl)cc1 ZINC000088260746 563180111 /nfs/dbraw/zinc/18/01/11/563180111.db2.gz ZOANVEHALZVPOJ-PKTZIBPZSA-N 1 0 449.016 3.648 1 0 IHAFRO [NH3+]Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)NCc2ccccc2)cc1 ZINC000095559305 563181992 /nfs/dbraw/zinc/18/19/92/563181992.db2.gz FJVDDQFNULKYMY-DEOSSOPVSA-N 1 0 441.535 3.676 1 0 IHAFRO CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Cc2nn(CC(C)(C)C)cc21 ZINC000095571987 563184681 /nfs/dbraw/zinc/18/46/81/563184681.db2.gz RUVGZLLBYDXKFE-WPFOTENUSA-N 1 0 440.632 3.641 1 0 in-vitro IHAFRO CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@@H]1CC(C)(C)Cc2nn(CC(C)(C)C)cc21 ZINC000095571986 563184685 /nfs/dbraw/zinc/18/46/85/563184685.db2.gz RUVGZLLBYDXKFE-WMTXJRDZSA-N 1 0 440.632 3.641 1 0 IHAFRO CC(C)(C)NC(=O)NCC[NH+]1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1 ZINC000095592087 563190479 /nfs/dbraw/zinc/19/04/79/563190479.db2.gz KOKMRCHGGOOAKB-UHFFFAOYSA-N 1 0 429.392 3.533 1 0 IHAFRO O=c1[nH]c2cccc(N3C[C@H]4C[C@@H]3C[N@H+]4C[C@H]3CCc4[nH]c5ccc(F)cc5c4C3)c2o1 ZINC000095626336 563194282 /nfs/dbraw/zinc/19/42/82/563194282.db2.gz JDKQOFWWKCLDDD-USXIJHARSA-N 1 0 432.499 3.810 1 0 IHAFRO O=C1[C@@H]2[C@H](C(=O)N1Cc1ccccc1)[C@H](c1ccc(Br)cc1)[N@H+]1CCC[C@@H]21 ZINC000096941625 563200333 /nfs/dbraw/zinc/20/03/33/563200333.db2.gz RPHITXHBKSAKLP-MUGJNUQGSA-N 1 0 425.326 3.770 1 0 IHAFRO C[C@H]1CC[C@H]2[N@@H+](C[C@@H]3[C@@H]4C[C@H]5[C@@H](C[C@H](O)[C@H]6C[C@@H](O)CC[C@@]56C)[C@@H]4CC[C@@H]3[C@]2(C)O)C1 ZINC000085541780 291373223 /nfs/dbraw/zinc/37/32/23/291373223.db2.gz IUKLSMSEHKDIIP-UQTVIMAPSA-N 1 0 431.661 3.678 1 0 biogenic,in-vitro IHAFRO COc1cc(CNC(=S)NCCc2ccc(Cl)cc2Cl)ccc1OCC[NH3+] ZINC000001548140 562922856 /nfs/dbraw/zinc/92/28/56/562922856.db2.gz QNWOXYYMDJVEGG-UHFFFAOYSA-N 1 0 428.385 3.546 1 0 IHAFRO O[C@@H]1Cc2ccc(I)cc2C[C@H]1[NH+]1CCC(c2ccccc2)CC1 ZINC000003644896 562937280 /nfs/dbraw/zinc/93/72/80/562937280.db2.gz GJSOCNMEZIDMNM-NHCUHLMSSA-N 1 0 433.333 3.999 1 0 IHAFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)NCc3cc(F)cc(F)c3)cc3c2cccc3O)c1 ZINC000003831923 562939052 /nfs/dbraw/zinc/93/90/52/562939052.db2.gz MQWWPLRRKVLBON-UHFFFAOYSA-N 1 0 434.446 3.887 1 0 IHAFRO O=C(NCCC[NH+]1CCCC1)[C@H](CSCc1ccccc1)N1Cc2ccccc2C1=O ZINC000013366406 562985818 /nfs/dbraw/zinc/98/58/18/562985818.db2.gz GCFHPDFKCBIDFF-QHCPKHFHSA-N 1 0 437.609 3.547 3 0 IHAFRO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2ccc(O)c(C(=O)N(C)C)c2)c1F ZINC000013474032 562988580 /nfs/dbraw/zinc/98/85/80/562988580.db2.gz HMXCOHULJKEDOK-UHFFFAOYSA-N 1 0 442.422 3.944 1 0 IHAFRO COc1ccccc1N1CC[NH+](CCCC(=O)N[C@H]2CCCc3cccc(OC)c32)CC1 ZINC000013586524 562995376 /nfs/dbraw/zinc/99/53/76/562995376.db2.gz JFMANZSFYXURGX-NRFANRHFSA-N 1 0 437.584 3.800 1 0 IHAFRO CCC[N@H+](CCCON1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(OC)c2C1 ZINC000013737086 563002405 /nfs/dbraw/zinc/00/24/05/563002405.db2.gz AHHHNGSCPKOKHX-LJQANCHMSA-N 1 0 444.572 3.742 1 0 IHAFRO COc1ccc(NC(=O)NCCC2CC[NH+](C[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000013813642 563009078 /nfs/dbraw/zinc/00/90/78/563009078.db2.gz ROHZYDZHQKABEJ-NRFANRHFSA-N 1 0 425.529 3.759 1 0 IHAFRO CCCCOc1ccccc1N1CC[NH+](CCCCN2C(=O)[C@@H]3CCCCN3C2=O)CC1 ZINC000013861491 563012758 /nfs/dbraw/zinc/01/27/58/563012758.db2.gz RQHWTFFKRYBJBJ-QFIPXVFZSA-N 1 0 442.604 3.584 1 0 IHAFRO COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H](Cc1ccccc1)c1c[nH]c2ccc(C(N)=[NH2+])cc21 ZINC000014951074 563015663 /nfs/dbraw/zinc/01/56/63/563015663.db2.gz QYQFYCXVJNUNSF-RFWXGWTQSA-N 1 0 446.551 3.626 1 0 IHAFRO CN1CC[NH+](CCCNc2cncc(-c3cncc(Nc4cccc(Cl)c4)n3)c2)CC1 ZINC000022933858 563026406 /nfs/dbraw/zinc/02/64/06/563026406.db2.gz MRWZXJLKVRBEII-UHFFFAOYSA-N 1 0 437.979 3.985 1 0 IHAFRO [NH3+][C@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1)C(c1ccccc1)c1ccccc1 ZINC000025968123 563027778 /nfs/dbraw/zinc/02/77/78/563027778.db2.gz TUWZVCKUYHWNBJ-ZCYQVOJMSA-N 1 0 433.596 3.833 1 0 IHAFRO CCCOC(=O)c1cc(NC(=O)c2cccs2)ccc1OC[C@@H](O)C[NH2+]C(C)(C)C ZINC000025978745 563027880 /nfs/dbraw/zinc/02/78/80/563027880.db2.gz JQKOBLCEKYXRTO-INIZCTEOSA-N 1 0 434.558 3.695 1 0 IHAFRO COc1cc2c(cc1OC)[C@@H](COCC[NH+]1CCN(c3ccc(F)cc3)CC1)OCCC2 ZINC000026003285 563028215 /nfs/dbraw/zinc/02/82/15/563028215.db2.gz XGCVXDUYQSPYGY-RUZDIDTESA-N 1 0 444.547 3.686 1 0 IHAFRO NC(=[NH2+])c1cccc(O[C@H](C(=O)Nc2ccc(N3CCOCC3)c(F)c2)c2ccccc2)c1 ZINC000026391624 563031616 /nfs/dbraw/zinc/03/16/16/563031616.db2.gz AXILADQNESPWAT-QHCPKHFHSA-N 1 0 448.498 3.705 1 0 IHAFRO O=C(N1CCc2cc(O)ccc2[C@H]1c1ccc(OCC[NH+]2CCCC2)cc1)C(F)(F)F ZINC000026652758 563034709 /nfs/dbraw/zinc/03/47/09/563034709.db2.gz PROUHBZGWQMIIU-OAQYLSRUSA-N 1 0 434.458 3.903 1 0 IHAFRO CCCC(=O)NCCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000027638969 563045008 /nfs/dbraw/zinc/04/50/08/563045008.db2.gz UADGWMNUOFMALR-UHFFFAOYSA-N 1 0 432.012 3.614 1 0 IHAFRO CCCc1c(C(=O)NCCC[NH+]2CCCC2)cn2ncnc(Nc3ccc(C)c(O)c3)c12 ZINC000028135187 563051510 /nfs/dbraw/zinc/05/15/10/563051510.db2.gz QPCXQWNIDDYFMZ-UHFFFAOYSA-N 1 0 436.560 3.655 1 0 IHAFRO Cc1c(Cl)nc(Nc2cccc(Cl)c2)c(=O)n1CC(=O)Nc1cccc(C[NH3+])c1 ZINC000028362813 563053533 /nfs/dbraw/zinc/05/35/33/563053533.db2.gz RZEGDBLZAUBTJR-UHFFFAOYSA-N 1 0 432.311 3.700 1 0 IHAFRO COc1ccccc1CO[C@@H](c1cccc(I)c1)[C@@H]1C[NH2+]CCO1 ZINC000028881285 563067828 /nfs/dbraw/zinc/06/78/28/563067828.db2.gz ROIAVNVAPGZKLU-OALUTQOASA-N 1 0 439.293 3.546 1 0 IHAFRO COc1ccccc1CO[C@H](c1cccc(I)c1)[C@@H]1C[NH2+]CCO1 ZINC000028881280 563067841 /nfs/dbraw/zinc/06/78/41/563067841.db2.gz ROIAVNVAPGZKLU-RBUKOAKNSA-N 1 0 439.293 3.546 1 0 IHAFRO Cc1noc2c1ccc1c2CC[N@H+](CCCSc2nnc(-c3cnc(C)cn3)n2C)CC1 ZINC000029127482 563074905 /nfs/dbraw/zinc/07/49/05/563074905.db2.gz CXSFVUWINAYILW-UHFFFAOYSA-N 1 0 449.584 3.613 1 0 IHAFRO C[NH2+][C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(OC)cc5C)ccc4c3=O)cn2)C1 ZINC000034661962 563086859 /nfs/dbraw/zinc/08/68/59/563086859.db2.gz HCVLQMDNMILQJN-FQEVSTJZSA-N 1 0 441.535 3.563 1 0 IHAFRO CC1(C)Cc2cccc(C[NH+]3CCC4(CCN(C(=O)c5ccc(N)cn5)CC4)CC3)c2O1 ZINC000034984142 563088603 /nfs/dbraw/zinc/08/86/03/563088603.db2.gz CVDJZICOCOGFGC-UHFFFAOYSA-N 1 0 434.584 3.896 1 0 IHAFRO O=c1ccn(CCCC[NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]1 ZINC000035919833 563090316 /nfs/dbraw/zinc/09/03/16/563090316.db2.gz WGHWLLPEGLOORB-UHFFFAOYSA-N 1 0 425.532 3.899 1 0 IHAFRO C[NH2+][C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)sc4c3=O)cn2)C1 ZINC000036351524 563093311 /nfs/dbraw/zinc/09/33/11/563093311.db2.gz WKUKSXXIRVSPSN-QGZVFWFLSA-N 1 0 437.956 3.961 1 0 IHAFRO CCc1ccc(-c2ccc(C(=O)N(C)[C@H]3CCN(C(=O)N4CC[C@@H]([NH2+]C)C4)C3)s2)cc1 ZINC000036351786 563093404 /nfs/dbraw/zinc/09/34/04/563093404.db2.gz SZQMWBHNRRWIFS-UXHICEINSA-N 1 0 440.613 3.538 1 0 IHAFRO O=C(Nc1ccc(C(=O)N2CCC([NH+]3CCCC3)CC2)cc1)c1ccc(Br)o1 ZINC000036386617 563094546 /nfs/dbraw/zinc/09/45/46/563094546.db2.gz NQCGFJWERLLLMM-UHFFFAOYSA-N 1 0 446.345 3.995 3 0 IHAFRO COc1cc(OC)cc(-c2cc(=O)c3ccc(OC[C@H](O)C[NH2+]C(C)(C)C)cc3o2)c1 ZINC000038239690 563097156 /nfs/dbraw/zinc/09/71/56/563097156.db2.gz RVEUJUQUNVOHRM-MRXNPFEDSA-N 1 0 427.497 3.605 1 0 IHAFRO CN(C)C(=O)c1cccc(Nc2ncc(C(F)(F)F)c(N[C@@H]3CCC[C@H]3[NH+](C)C)n2)c1 ZINC000040835683 563107248 /nfs/dbraw/zinc/10/72/48/563107248.db2.gz HDYKBDDVLBBJFO-IAGOWNOFSA-N 1 0 436.482 3.835 1 0 IHAFRO Cc1ccc2c(cccc2N2CC[NH+](CCc3cccc4c3OCC(=O)N4C3CC3)CC2)n1 ZINC000040894455 563110295 /nfs/dbraw/zinc/11/02/95/563110295.db2.gz KXHGSYJSIPFIRS-UHFFFAOYSA-N 1 0 442.563 3.796 1 0 IHAFRO Cc1ccc2c(cccc2N2CC[N@H+](CCc3cccc4c3OCC(=O)N4C)[C@@H](C)C2)n1 ZINC000040897216 563110550 /nfs/dbraw/zinc/11/05/50/563110550.db2.gz WNZKLSJSPOZSAM-IBGZPJMESA-N 1 0 430.552 3.652 1 0 IHAFRO O=C(NCc1cccc(-c2cccc(CN3CCC[NH2+]CC3)c2)c1)c1ccc2c(c1)OCO2 ZINC000040952683 563114165 /nfs/dbraw/zinc/11/41/65/563114165.db2.gz UKAFLVCFAOWFQE-UHFFFAOYSA-N 1 0 443.547 3.808 1 0 IHAFRO CCc1cc(OC)cc2nc(-c3cccnc3N3CC[NH+](C4CCCC4)CC3)oc(=O)c12 ZINC000043015126 563116877 /nfs/dbraw/zinc/11/68/77/563116877.db2.gz KKDHJXDWTVNXPT-UHFFFAOYSA-N 1 0 434.540 3.886 1 0 IHAFRO COc1ccc2c(c1)O[C@H](c1ccc(OCCC[NH+]3CCCC3)cc1)[C@@H](C)S2(=O)=O ZINC000043070293 563118052 /nfs/dbraw/zinc/11/80/52/563118052.db2.gz GBYCXMWSDCDLFJ-HXOBKFHXSA-N 1 0 431.554 3.856 1 0 IHAFRO O=C(c1c(C(=O)N2CC[NH2+]CC2)nn(-c2ccccc2)c1-c1ccccc1)c1ccccc1 ZINC000043120278 563118817 /nfs/dbraw/zinc/11/88/17/563118817.db2.gz ZVDOOMCNYLOZOS-UHFFFAOYSA-N 1 0 436.515 3.816 1 0 IHAFRO CNC(=O)[C@@H]1Cc2c3cc(Cl)ccc3[nH]c2C2(CC[NH+](CCc3ccccc3)CC2)N1 ZINC000045186662 563122766 /nfs/dbraw/zinc/12/27/66/563122766.db2.gz DXOJASMOJGADFO-QFIPXVFZSA-N 1 0 436.987 3.615 1 0 IHAFRO CC1(C)Cc2cccc(C[NH+]3CCC4(CCN(C(=O)c5ncccc5N)CC4)CC3)c2O1 ZINC000045246069 563126733 /nfs/dbraw/zinc/12/67/33/563126733.db2.gz QYNQDAFXODBCAX-UHFFFAOYSA-N 1 0 434.584 3.896 1 0 IHAFRO O=c1[nH]c2cccc(CN3CC[NH+](C[C@H]4CCc5[nH]c6ccc(F)cc6c5C4)CC3)c2o1 ZINC000045253069 563126820 /nfs/dbraw/zinc/12/68/20/563126820.db2.gz JFISKFBDHYUNMB-INIZCTEOSA-N 1 0 434.515 3.664 1 0 IHAFRO O=S(=O)(N[C@H]1CCN(c2cc[nH+]c3ccccc32)C1)c1ccc(OC(F)(F)F)cc1 ZINC000045302764 563129622 /nfs/dbraw/zinc/12/96/22/563129622.db2.gz GJVHTKWYFUZROE-AWEZNQCLSA-N 1 0 437.443 3.691 1 0 IHAFRO CC(C)C[C@H]([NH3+])C(=O)N1CCn2c(nc(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1 ZINC000045369980 563133334 /nfs/dbraw/zinc/13/33/34/563133334.db2.gz LTRQSZPORQBHNI-IBGZPJMESA-N 1 0 447.539 3.738 1 0 IHAFRO Cc1cccc(OCCCC[N@@H+](C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)c1 ZINC000048998907 563135068 /nfs/dbraw/zinc/13/50/68/563135068.db2.gz XIUAJWINJVZXDA-QHCPKHFHSA-N 1 0 430.499 3.544 1 0 IHAFRO O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1cccc(-c2ncc[nH]2)c1 ZINC000049013872 563135243 /nfs/dbraw/zinc/13/52/43/563135243.db2.gz LMXFTCYGVHDWNT-QHCPKHFHSA-N 1 0 427.508 3.590 1 0 IHAFRO COc1cccc(OCC[NH2+]C[C@@H]2COC(c3ccccc3)(c3ccccc3)O2)c1OC ZINC000049020496 563135676 /nfs/dbraw/zinc/13/56/76/563135676.db2.gz JFRSZDORAGVQRA-JOCHJYFZSA-N 1 0 435.520 3.989 1 0 IHAFRO c1c(CN2CCC[C@H]3CCc4cccnc4[C@H]32)nc2cccc(N3CC[N@@H+]4CCC[C@@H]4C3)n12 ZINC000049066858 563137260 /nfs/dbraw/zinc/13/72/60/563137260.db2.gz JQRMXKBXTJQYNI-AIUHUKMKSA-N 1 0 442.611 3.913 1 0 IHAFRO O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@@H]1C[NH2+]C[C@H]1c1ccc(Br)cc1 ZINC000049111624 563138192 /nfs/dbraw/zinc/13/81/92/563138192.db2.gz NEHGHSXICYDAEU-JKSUJKDBSA-N 1 0 446.732 3.886 1 0 IHAFRO CN(C)C(=O)[C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1ccnc2ccccc12 ZINC000052596217 563140836 /nfs/dbraw/zinc/14/08/36/563140836.db2.gz OQGBSPTZJXEDOO-VGSWGCGISA-N 1 0 431.565 3.935 1 0 IHAFRO Cc1nnn2c1COc1c(CC[NH+]3CCN(c4cccc5nc(C)ccc54)CC3)cccc1-2 ZINC000064499114 563153746 /nfs/dbraw/zinc/15/37/46/563153746.db2.gz FFCUBEJNESQWBX-UHFFFAOYSA-N 1 0 440.551 3.689 1 0 IHAFRO [NH3+]Cc1cc(CO)ccc1CN(Cc1nc2ccccc2[nH]1)[C@@H]1CCCc2cccnc21 ZINC000066102068 563158473 /nfs/dbraw/zinc/15/84/73/563158473.db2.gz DCHBCRXYTVDVHS-XMMPIXPASA-N 1 0 427.552 3.989 1 0 IHAFRO COC(=O)[C@@H]1CCCN1C(=O)Cc1c(C)nc(CC(C)C)c(C[NH3+])c1-c1ccc(C)cc1 ZINC000066166388 563159762 /nfs/dbraw/zinc/15/97/62/563159762.db2.gz RFHWGLQCIASUGA-QHCPKHFHSA-N 1 0 437.584 3.729 1 0 IHAFRO CC(C)Oc1cccc(C[N@@H+]2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1 ZINC000068153158 563161143 /nfs/dbraw/zinc/16/11/43/563161143.db2.gz CYNJHNQWUQFBEA-FDDCHVKYSA-N 1 0 447.576 3.691 1 0 IHAFRO COc1ccccc1N1CC[NH+](CCCCCN2C(=O)CC(c3ccccc3)CC2=O)CC1 ZINC000072172265 563165100 /nfs/dbraw/zinc/16/51/00/563165100.db2.gz PGGAKENNUWLOBA-UHFFFAOYSA-N 1 0 449.595 3.920 1 0 IHAFRO COCC[N@@H+]1CCc2ccc(Nc3ncc(Cl)c(N[C@@H]4CCCC[C@H]4O)n3)cc2CC1 ZINC000072175172 563165261 /nfs/dbraw/zinc/16/52/61/563165261.db2.gz AEFBWCFXLVSLRP-NHCUHLMSSA-N 1 0 445.995 3.636 1 0 IHAFRO O=C(c1ccc(-c2ccc(=O)n(-c3ccc(F)cc3)n2)cc1)N1CCC[C@H]1C[NH+]1CCCC1 ZINC000072179771 563166642 /nfs/dbraw/zinc/16/66/42/563166642.db2.gz PDVAOZULAWZHTF-QHCPKHFHSA-N 1 0 446.526 3.739 1 0 IHAFRO Cc1c(O)cccc1Nc1nc2ccc(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2cncc12 ZINC000073198449 563170001 /nfs/dbraw/zinc/17/00/01/563170001.db2.gz YXXDOBSOHMKPEJ-RMKNXTFCSA-N 1 0 430.512 3.721 1 0 IHAFRO CC[N@@H+]1CCC[C@@H](COC(=O)c2ccccc2N2C(=O)C[C@H](Cc3ccccc3)C2=O)C1 ZINC000082153465 563173464 /nfs/dbraw/zinc/17/34/64/563173464.db2.gz WTAUAQFVQAAVID-RTWAWAEBSA-N 1 0 434.536 3.698 1 0 IHAFRO CCc1ccc(S(=O)(=O)Nc2cc(CN3CC[NH+](CC4CC4)CC3)ccc2C)cc1 ZINC000084741761 563179191 /nfs/dbraw/zinc/17/91/91/563179191.db2.gz HUJAGSZBSPIPJB-UHFFFAOYSA-N 1 0 427.614 3.886 1 0 IHAFRO C[N@@H+]1CC[C@]23Cc4nc5ccc(C(F)(F)F)cc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095561603 563182492 /nfs/dbraw/zinc/18/24/92/563182492.db2.gz MZTUFRFSCKUHIP-WXFUMESZSA-N 1 0 440.465 3.987 1 0 IHAFRO COc1ccc(S(=O)(=O)n2cc(C)c3nc(Cl)ccc32)cc1NC1CC[NH+](C)CC1 ZINC000095564767 563183153 /nfs/dbraw/zinc/18/31/53/563183153.db2.gz ZXHIKBYFQZJTPW-UHFFFAOYSA-N 1 0 448.976 3.750 1 0 IHAFRO COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CC[NH+](C)CC1 ZINC000095574514 563185324 /nfs/dbraw/zinc/18/53/24/563185324.db2.gz XRDVQWJPAZZLKN-UHFFFAOYSA-N 1 0 448.976 3.750 1 0 IHAFRO C[C@H]1C[C@@]2(CN(C)S(=O)(=O)N2c2cccc(F)c2)CC[N@@H+]1Cc1ccc2[nH]ccc2c1 ZINC000095579686 563187045 /nfs/dbraw/zinc/18/70/45/563187045.db2.gz DIZVQZJZOKIMBX-GAJHUEQPSA-N 1 0 442.560 3.727 1 0 IHAFRO O=C(N1CCc2ncc(C(F)(F)F)cc2C1)[C@@]12CCC[C@@H]1C[C@@H]([NH2+]C1CCOCC1)C2 ZINC000095596744 563191633 /nfs/dbraw/zinc/19/16/33/563191633.db2.gz YFRGEMZEDGHCOV-ZWDAVXSWSA-N 1 0 437.506 3.703 1 0 IHAFRO Cc1cc(N2CC[C@H]([N@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000096929268 563198604 /nfs/dbraw/zinc/19/86/04/563198604.db2.gz JPRNSFJGDQASLM-RXVVDRJESA-N 1 0 441.597 3.714 1 0 IHAFRO Cc1ccc(C(=O)N2c3ccccc3[C@@H]([N@H+](CCO)Cc3ccccc3)[C@@H](O)[C@H]2C)cc1 ZINC000096941842 563200422 /nfs/dbraw/zinc/20/04/22/563200422.db2.gz UYTHVQOIQGWHAL-VANUSSGQSA-N 1 0 430.548 3.940 1 0 IHAFRO C[C@@H]1[C@@H]2CC[C@@H]3[C@H](C[C@H]4[C@H]3CC(=O)[C@H]3C[C@@H](O)CC[C@]43C)[C@@H]2C[N@@H+]2C[C@](C)(O)CC[C@H]12 ZINC000070454380 291372836 /nfs/dbraw/zinc/37/28/36/291372836.db2.gz XQSVIMODVULFBY-WYLBOBINSA-N 1 0 429.645 3.886 1 0 biogenic,in-vitro IHAFRO COC[C@H](C)[NH2+]Cc1cc2ccc(OC)cc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000012026079 132340663 /nfs/dbraw/zinc/34/06/63/132340663.db2.gz ACIFSDKVAYNCNV-SFHVURJKSA-N 1 0 438.547 3.834 1 0 IHAFRO CC[NH+](CC)[C@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3SC4)c2C)C1 ZINC000012206776 520873063 /nfs/dbraw/zinc/87/30/63/520873063.db2.gz ZOYFVWJBEWJJOS-SFHVURJKSA-N 1 0 448.596 3.800 1 0 IHAFRO Cc1oc(-c2ccc(C)cc2)nc1C[S@](=O)CC(=O)NCCC[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000012469242 526731279 /nfs/dbraw/zinc/73/12/79/526731279.db2.gz OEVNUWITNDTCCO-GXCZYJTRSA-N 1 0 445.629 3.691 1 0 IHAFRO COc1cccc2c1C[C@]1(CCC[N@@H+]1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2 ZINC000001537713 562922588 /nfs/dbraw/zinc/92/25/88/562922588.db2.gz XVCOCVUIJOUBOY-AREMUKBSSA-N 1 0 440.584 3.954 1 0 IHAFRO O=C(Nc1cccc(C(F)(F)F)c1)OCCN1CC[N@H+](Cc2ccccc2)CCC1=O ZINC000008680074 562961428 /nfs/dbraw/zinc/96/14/28/562961428.db2.gz MULQLVQQSDVAGA-UHFFFAOYSA-N 1 0 435.446 3.988 3 0 IHAFRO CN(c1nc2ccccc2s1)C1CC[NH+](C[C@@H](O)COc2ccc(F)c(F)c2)CC1 ZINC000011681005 562979063 /nfs/dbraw/zinc/97/90/63/562979063.db2.gz OZFSWVOEXHGDES-MRXNPFEDSA-N 1 0 433.524 3.915 1 0 in-vivo IHAFRO COc1ccc(C(=O)NC[C@@H](C)Oc2cccnc2)cc1OC1CC[NH+](C(C)C)CC1 ZINC000012308701 562981051 /nfs/dbraw/zinc/98/10/51/562981051.db2.gz BSZAGKQVZVHTGI-GOSISDBHSA-N 1 0 427.545 3.539 1 0 IHAFRO COc1ccc([C@@H]2Cc3ccc(Cl)cc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450550 562987341 /nfs/dbraw/zinc/98/73/41/562987341.db2.gz CPGHMFNBFGAGDQ-RBBKRZOGSA-N 1 0 430.932 3.515 1 0 IHAFRO NC(=O)c1ccccc1N1CC[NH+](CCCCCC(=O)N[C@@H]2CCCc3ccccc32)CC1 ZINC000013586563 562995388 /nfs/dbraw/zinc/99/53/88/562995388.db2.gz CUNIRIUQESLLLU-XMMPIXPASA-N 1 0 448.611 3.662 1 0 IHAFRO COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccccc1 ZINC000013777676 563005942 /nfs/dbraw/zinc/00/59/42/563005942.db2.gz ZMOPMAIWSBRIMS-KDBREVJYSA-N 1 0 441.531 3.814 1 0 IHAFRO O=C(c1cccc(C(F)(F)F)c1)N1CCC(C[NH2+]Cc2cccc(-n3cccn3)n2)CC1 ZINC000013782330 563006779 /nfs/dbraw/zinc/00/67/79/563006779.db2.gz YAZKCMWIFZXSGX-UHFFFAOYSA-N 1 0 443.473 3.928 1 0 IHAFRO COc1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1N1CC[NH+](C)CC1 ZINC000013782734 563006960 /nfs/dbraw/zinc/00/69/60/563006960.db2.gz TXBZLOLLOHEAOS-UHFFFAOYSA-N 1 0 430.357 3.555 1 0 IHAFRO C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3cccc(Cl)c32)C[C@H](C)[NH2+]1 ZINC000013795987 563007306 /nfs/dbraw/zinc/00/73/06/563007306.db2.gz DWBWXTWIPXEKRT-OKILXGFUSA-N 1 0 445.951 3.603 1 0 IHAFRO COc1cccc2c1[C@@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]1CC2 ZINC000013807854 563008762 /nfs/dbraw/zinc/00/87/62/563008762.db2.gz AUTDQXWEIXAWCN-FUHWJXTLSA-N 1 0 447.560 3.575 1 0 IHAFRO Cn1c2ccccc2c2c1[C@@H]1Oc3c4c(ccc3O)C[C@H]3[N@H+](CC5CC5)CC[C@]41[C@@]3(O)C2 ZINC000013821974 563010167 /nfs/dbraw/zinc/01/01/67/563010167.db2.gz CRTCCMARDBQOKA-NVSKSXHLSA-N 1 0 428.532 3.583 1 0 IHAFRO COc1ccccc1CNC(=S)Nc1ccc2nc(N3CC[NH+](C)CC3)cc(C)c2c1 ZINC000018202784 563022300 /nfs/dbraw/zinc/02/23/00/563022300.db2.gz PZKXJIPRRSDVFT-UHFFFAOYSA-N 1 0 435.597 3.790 3 0 IHAFRO Cc1ccccc1C(=O)N[C@H](C)c1nnc2n1CC[N@@H+](Cc1ccnc3ccccc13)CC2 ZINC000020514405 563025025 /nfs/dbraw/zinc/02/50/25/563025025.db2.gz GGGBVGZLBBPXMD-LJQANCHMSA-N 1 0 440.551 3.684 1 0 IHAFRO COc1cccc(CN2CC[NH+](C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1F ZINC000022926693 563025918 /nfs/dbraw/zinc/02/59/18/563025918.db2.gz NUGTZYKAERTPBP-UHFFFAOYSA-N 1 0 442.531 3.511 1 0 IHAFRO C[C@H]1C[NH2+]CCN1Cc1ccc(COC(=O)[C@](O)(c2ccccc2)C2CCCCC2)o1 ZINC000022933078 563026320 /nfs/dbraw/zinc/02/63/20/563026320.db2.gz QTORWXNULFNJEK-DFBJGRDBSA-N 1 0 426.557 3.585 1 0 IHAFRO C[NH+]1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(N)nc3n2)CC1 ZINC000022941822 563026922 /nfs/dbraw/zinc/02/69/22/563026922.db2.gz GFIUKKVYDDTJLV-UHFFFAOYSA-N 1 0 446.386 3.630 1 0 IHAFRO COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(Cl)c(C)[nH]3)cc2)cc1OC ZINC000026019146 563028645 /nfs/dbraw/zinc/02/86/45/563028645.db2.gz FQEKHKQUOZVDCE-SFHVURJKSA-N 1 0 445.947 3.628 1 0 IHAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(Cl)c(C)[nH]3)cc2)cc1OC ZINC000026019139 563028670 /nfs/dbraw/zinc/02/86/70/563028670.db2.gz FQEKHKQUOZVDCE-GOSISDBHSA-N 1 0 445.947 3.628 1 0 IHAFRO C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1cccc(OCc2ccccc2)c1 ZINC000027205739 563040821 /nfs/dbraw/zinc/04/08/21/563040821.db2.gz QORDBJCUPBOKCN-QGZVFWFLSA-N 1 0 445.523 3.549 1 0 IHAFRO COc1cc2onc(C3CC[NH+](CCCn4c5ccccc5[nH]c4=O)CC3)c2cc1OC ZINC000027868941 563047662 /nfs/dbraw/zinc/04/76/62/563047662.db2.gz FRMBGNHBYJIYGN-UHFFFAOYSA-N 1 0 436.512 3.758 1 0 IHAFRO COc1ccccc1N1CC[NH+](CC[C@]2(C)OCCc3cc(OC)c(OC)cc32)CC1 ZINC000027889268 563047951 /nfs/dbraw/zinc/04/79/51/563047951.db2.gz ZYBAIWKLMLLPQJ-VWLOTQADSA-N 1 0 426.557 3.713 1 0 IHAFRO O=C1C=CC(=O)N1CCCCCn1c2cc(Cl)c(Cl)cc2nc1C1CC[NH2+]CC1 ZINC000028227430 563051791 /nfs/dbraw/zinc/05/17/91/563051791.db2.gz UTLXKNPZMDTLTL-UHFFFAOYSA-N 1 0 435.355 3.905 1 0 IHAFRO CC(C)Nc1ncc(Cl)cc1C(=O)NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000028526922 563056989 /nfs/dbraw/zinc/05/69/89/563056989.db2.gz CSOSFDAMUZPPKQ-UHFFFAOYSA-N 1 0 430.936 3.678 1 0 IHAFRO O=C1NCN(c2ccc(F)cc2)C12CC[NH+]([C@@H]1CCCC[C@@]1(O)c1ccc(F)cc1)CC2 ZINC000028563883 563057711 /nfs/dbraw/zinc/05/77/11/563057711.db2.gz RMOCKQNODIYQGC-RCZVLFRGSA-N 1 0 441.522 3.524 1 0 IHAFRO CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3cccc(F)c3)CC1=O)C2 ZINC000028649128 563061042 /nfs/dbraw/zinc/06/10/42/563061042.db2.gz JTCZZORYYYNXBA-SANMLTNESA-N 1 0 437.603 3.912 1 0 IHAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]21 ZINC000029346029 563078652 /nfs/dbraw/zinc/07/86/52/563078652.db2.gz ZDDVINUQFJEMFL-KXBFYZLASA-N 1 0 447.560 3.575 1 0 IHAFRO CC[NH+](CC)C[C@H]1CCCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029407404 563079630 /nfs/dbraw/zinc/07/96/30/563079630.db2.gz YSZPXATZKGFPLZ-LJQANCHMSA-N 1 0 435.572 3.898 1 0 IHAFRO C[N@H+](Cc1cccc(C(F)(F)F)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000034636444 563086693 /nfs/dbraw/zinc/08/66/93/563086693.db2.gz ISHJYWJLUSCDNG-LJQANCHMSA-N 1 0 426.389 3.595 1 0 IHAFRO CN(CC[NH+](C)C)c1nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc2n1C ZINC000038149787 563096602 /nfs/dbraw/zinc/09/66/02/563096602.db2.gz KMPCTCXLXOJTGD-UHFFFAOYSA-N 1 0 449.477 3.607 1 0 in-vivo IHAFRO C[C@@H](C[C@H](NC(=O)C1CCC1)c1ccccc1)[NH+]1CCC(c2nnc(CN(C)C)o2)CC1 ZINC000040863052 563108380 /nfs/dbraw/zinc/10/83/80/563108380.db2.gz DIAMDXFHMNROML-AVRDEDQJSA-N 1 0 439.604 3.747 1 0 IHAFRO CCN(CC)c1nc(NCCNC(=S)Nc2cccc(Br)c2)cc(C)[nH+]1 ZINC000040943698 563113628 /nfs/dbraw/zinc/11/36/28/563113628.db2.gz IROFZGPDNGRBHB-UHFFFAOYSA-N 1 0 437.411 3.792 1 0 IHAFRO CC(C)C(=O)N1CC[NH+]([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 ZINC000040953888 563114397 /nfs/dbraw/zinc/11/43/97/563114397.db2.gz HPYXTLFBMFXODB-QATZYRQISA-N 1 0 446.676 3.530 1 0 IHAFRO C[NH+](C)Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O ZINC000040955558 563114677 /nfs/dbraw/zinc/11/46/77/563114677.db2.gz CFAYMFXAARPSEQ-UHFFFAOYSA-N 1 0 438.557 3.573 1 0 IHAFRO CN1CCC(=O)[C@]2(C1)[C@@H](c1ccccc1Cl)[C@@H]1CCC[N@@H+]1[C@]21c2ccccc2NC1=O ZINC000043019795 563117082 /nfs/dbraw/zinc/11/70/82/563117082.db2.gz YRFNYDDDNIASQE-INWJIATQSA-N 1 0 435.955 3.640 1 0 IHAFRO COc1ccc2c(c1)O[C@@H](c1ccc(OCCC[NH+]3CCCC3)cc1)[C@H](C)S2(=O)=O ZINC000043070289 563118064 /nfs/dbraw/zinc/11/80/64/563118064.db2.gz GBYCXMWSDCDLFJ-GAJHUEQPSA-N 1 0 431.554 3.856 1 0 IHAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5cccc(O)c5[nH]4)CC3)c2c1 ZINC000045187240 563122877 /nfs/dbraw/zinc/12/28/77/563122877.db2.gz DNBLNQQPKBBLCY-VWLOTQADSA-N 1 0 446.551 3.718 1 0 IHAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)/C=C/c4cccc(C)c4)CC3)c2c1 ZINC000045227339 563125479 /nfs/dbraw/zinc/12/54/79/563125479.db2.gz YADWNRMKKVVZBU-MDRWGITRSA-N 1 0 445.563 3.879 1 0 IHAFRO O=C(N[C@@H](CC[N@H+]1C[C@H]2CN(C(=O)C3CCC3)C[C@H]2C1)c1cccc(F)c1)C1CCCC1 ZINC000058538205 563144155 /nfs/dbraw/zinc/14/41/55/563144155.db2.gz UFBHFCLTQFBUTO-ZDXQCDESSA-N 1 0 441.591 3.754 1 0 IHAFRO c1cc2cc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)ccc2[nH]1 ZINC000058655457 563145973 /nfs/dbraw/zinc/14/59/73/563145973.db2.gz RASKZKNLDKDROK-VWLOTQADSA-N 1 0 441.583 3.852 1 0 IHAFRO C[NH+]1CCN(CCCOc2ccccc2NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000066058799 563156862 /nfs/dbraw/zinc/15/68/62/563156862.db2.gz RDJXLMVDPTVJNE-UHFFFAOYSA-N 1 0 426.605 3.793 1 0 IHAFRO CC(C)[C@@H](NC(=O)[C@H](C)[NH3+])c1nc(C(=O)NCc2ccccc2)c(-c2ccccc2)s1 ZINC000066075468 563157402 /nfs/dbraw/zinc/15/74/02/563157402.db2.gz PHBRQOJJZGXNFW-QFBILLFUSA-N 1 0 436.581 3.901 1 0 IHAFRO CCOC(=O)c1ccc(Nc2cc([C@@H]3CCC[NH2+]C3)nc3c(-c4cnn(C)c4)cnn32)cc1 ZINC000066105098 563158756 /nfs/dbraw/zinc/15/87/56/563158756.db2.gz VISPRZALIOPZFK-QGZVFWFLSA-N 1 0 445.527 3.517 1 0 IHAFRO [NH3+]Cc1ccc(-c2nn3c(nnc3-c3ccc(S(=O)(=O)c4ccccc4)cc3)s2)cc1 ZINC000066258688 563160367 /nfs/dbraw/zinc/16/03/67/563160367.db2.gz GQPRDJKBTAIEFW-UHFFFAOYSA-N 1 0 447.545 3.811 1 0 IHAFRO O=C(Nc1ccccc1OCCCCN1CC[NH2+]CC1)NC12CC3CC(CC(C3)C1)C2 ZINC000066259462 563160511 /nfs/dbraw/zinc/16/05/11/563160511.db2.gz OKOMMTKYOOAWDL-UHFFFAOYSA-N 1 0 426.605 3.841 1 0 IHAFRO Cn1ccc([C@H]2CC[NH2+]C[C@@H]2C(=O)N(Cc2cccc(Cl)c2Cl)C2CC2)cc1=O ZINC000072174867 563165287 /nfs/dbraw/zinc/16/52/87/563165287.db2.gz MKZFUCULUUTWOC-MSOLQXFVSA-N 1 0 434.367 3.576 1 0 IHAFRO CCOc1ccc(OC[C@@H](O)C[N@H+](C)Cc2c(C)nn(Cc3ccccc3F)c2C)cc1 ZINC000072181192 563167159 /nfs/dbraw/zinc/16/71/59/563167159.db2.gz SGRLHBWTCNLAPB-NRFANRHFSA-N 1 0 441.547 3.958 1 0 IHAFRO CCN(CC)C(=O)CN1Cc2c(nc(C)c(C[NH3+])c2-c2ccc(Cl)cc2Cl)C1=O ZINC000072317600 563168442 /nfs/dbraw/zinc/16/84/42/563168442.db2.gz MFMDQBPDMCWAMW-UHFFFAOYSA-N 1 0 435.355 3.647 1 0 IHAFRO COc1cc2nc(Nc3ccccc3C)c3cncn3c2cc1NC(=O)/C=C/C[NH+](C)C ZINC000073160484 563169381 /nfs/dbraw/zinc/16/93/81/563169381.db2.gz QQJDWLLWXHFVJA-JXMROGBWSA-N 1 0 430.512 3.999 1 0 IHAFRO Cc1ccc(O)cc1Nc1nc2ccc(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2cncc12 ZINC000073198447 563170009 /nfs/dbraw/zinc/17/00/09/563170009.db2.gz KYUSQYYNVXPYRV-AATRIKPKSA-N 1 0 430.512 3.721 1 0 IHAFRO CN(C)c1cc[n+](Cc2ccc(-c3ccc(Cn4cnc5c4ncnc5N)cc3)cc2)cc1 ZINC000073258053 563171499 /nfs/dbraw/zinc/17/14/99/563171499.db2.gz FUOJFOUYJSWENZ-UHFFFAOYSA-N 1 0 436.543 3.526 1 0 IHAFRO COc1ccc(NC(=O)/C=C/C[NH+](C)C)cc1Nc1nccc(-c2cnn3ccccc23)n1 ZINC000096937402 563199554 /nfs/dbraw/zinc/19/95/54/563199554.db2.gz LCDZZELKQHAKCK-SOFGYWHQSA-N 1 0 443.511 3.600 1 0 IHAFRO Brc1ccc(-c2nnc3sc(C[NH+]4CCC5(CC4)OCCO5)cn32)cc1 ZINC000002467068 562928100 /nfs/dbraw/zinc/92/81/00/562928100.db2.gz NYSCSBRREHBSOY-UHFFFAOYSA-N 1 0 435.347 3.559 3 0 IHAFRO O[C@@H]1Cc2cc(I)ccc2C[C@H]1[NH+]1CCC(c2ccccc2)CC1 ZINC000003803376 562938261 /nfs/dbraw/zinc/93/82/61/562938261.db2.gz MTVLLGKCGSPPQQ-NHCUHLMSSA-N 1 0 433.333 3.999 1 0 IHAFRO CC[C@]1(Cc2ccc(OC)c(OC)c2)C[N+](=O)O[C@H](OCc2ccccc2)[C@@H]1OC(C)=O ZINC000005923770 562945386 /nfs/dbraw/zinc/94/53/86/562945386.db2.gz FMTZDJVSDIVRHF-HJOGWXRNSA-N 1 0 443.496 3.644 1 0 IHAFRO Cc1oc(-c2cccc(NC(=O)[C@H]3CCC[N@@H+](C)C3)c2)nc1CNC(=O)c1cccc(C)n1 ZINC000011974961 562980019 /nfs/dbraw/zinc/98/00/19/562980019.db2.gz XYHWPQQSRKASIX-IBGZPJMESA-N 1 0 447.539 3.564 1 0 IHAFRO COc1ccc(C[N@@H+]2C[C@H](Sc3nc4ccccc4[nH]3)C[C@H]2C(=O)NC2CC2)cc1C ZINC000012242048 562980991 /nfs/dbraw/zinc/98/09/91/562980991.db2.gz IKZXJAVSAHGRFN-NQIIRXRSSA-N 1 0 436.581 3.894 1 0 IHAFRO CC/C(=C/C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=[NH2+])c1 ZINC000013442347 562986479 /nfs/dbraw/zinc/98/64/79/562986479.db2.gz SJWKALORVHFYTP-NXVVXOECSA-N 1 0 448.548 3.717 1 0 IHAFRO COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@H+](CCCOc3ccc(F)cc3)C1)CC2 ZINC000013558933 562993695 /nfs/dbraw/zinc/99/36/95/562993695.db2.gz LWPSPSIHFAFIMX-FQEVSTJZSA-N 1 0 442.531 3.775 1 0 IHAFRO c1ccc(CC[NH+]2CCN(c3ncnc4c(-c5ncccn5)c5n(c43)CCCC5)CC2)cc1 ZINC000013559646 562994028 /nfs/dbraw/zinc/99/40/28/562994028.db2.gz XIKLXZWNLSQCAS-UHFFFAOYSA-N 1 0 439.567 3.589 1 0 IHAFRO COc1ccc(OC)c(C[N@@H+]2CCC[C@H](CCC(=O)N(C)CCc3ccccn3)C2)c1 ZINC000013596188 562996671 /nfs/dbraw/zinc/99/66/71/562996671.db2.gz DIOUQXXJBBBMQJ-HXUWFJFHSA-N 1 0 425.573 3.792 3 0 IHAFRO CC1(C)CC(=O)N(CCCC[NH+]2CCN(c3cccc(C(F)(F)F)c3)CC2)C(=O)C1 ZINC000013678549 563000704 /nfs/dbraw/zinc/00/07/04/563000704.db2.gz UDSHNEUEZSPXAV-UHFFFAOYSA-N 1 0 425.495 3.783 1 0 IHAFRO O=C([O-])C[N@H+]1C[C@H](C[NH+]2CCC(O)(CCCc3ccccc3)CC2)[C@@H](c2ccccc2)C1 ZINC000013819427 563009830 /nfs/dbraw/zinc/00/98/30/563009830.db2.gz CTJKYRODXZKJFT-LOSJGSFVSA-N 1 0 436.596 3.636 1 0 IHAFRO COc1cc(Br)cc(C(=O)NC2CC[NH+](Cc3ccccc3)CC2)c1OC ZINC000013820634 563009914 /nfs/dbraw/zinc/00/99/14/563009914.db2.gz SZYKUFQJFLQMPU-UHFFFAOYSA-N 1 0 433.346 3.861 1 0 IHAFRO CCCCCCOC(=O)CC[NH+]1CCC(C(=O)OC)(N(C(=O)CC)c2ccccc2)CC1 ZINC000013822801 563010216 /nfs/dbraw/zinc/01/02/16/563010216.db2.gz HKGULUYEXDCJDO-UHFFFAOYSA-N 1 0 446.588 3.951 1 0 IHAFRO C[NH+](C)CCCOc1cc(C(=O)Nc2nc3c(s2)CCCC3)n(Cc2ccccc2)n1 ZINC000026026591 563028814 /nfs/dbraw/zinc/02/88/14/563028814.db2.gz YYEKMNOMCFANFZ-UHFFFAOYSA-N 1 0 439.585 3.850 1 0 IHAFRO CCCCC(=O)OC[C@]1(C)CCc2c(C)c(OC(=O)[C@@H](N)CCCC[NH3+])c(C)c(C)c2O1 ZINC000026488562 563032469 /nfs/dbraw/zinc/03/24/69/563032469.db2.gz IQMKMAOCOPOWPG-CPJSRVTESA-N 1 0 448.604 3.791 1 0 IHAFRO Oc1ccc2c3c1O[C@H]1c4[nH]c5ccc(F)cc5c4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000026675145 563035418 /nfs/dbraw/zinc/03/54/18/563035418.db2.gz WGXUQUPBNGMMPM-IFKAHUTRSA-N 1 0 432.495 3.712 1 0 IHAFRO C[C@@H](CCc1ccc2c(c1)OCO2)[NH2+]C[C@@H](O)c1ccc(O)c(C(=O)NCC(C)(C)C)c1 ZINC000026982122 563038545 /nfs/dbraw/zinc/03/85/45/563038545.db2.gz HPHCNCWHKYFUKD-HRAATJIYSA-N 1 0 442.556 3.541 1 0 IHAFRO Cc1cccc(C[NH+]2CCC(NC(=O)[C@](O)(c3ccccc3)[C@H]3CCC(F)(F)C3)CC2)n1 ZINC000027553293 563043574 /nfs/dbraw/zinc/04/35/74/563043574.db2.gz HRBJAGYSTCJZLI-CPJSRVTESA-N 1 0 443.538 3.794 1 0 IHAFRO COc1ccc([C@H]2Sc3cc(F)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027733091 563046207 /nfs/dbraw/zinc/04/62/07/563046207.db2.gz KEBVWAWRPKKKAC-LEWJYISDSA-N 1 0 432.517 3.508 1 0 IHAFRO COc1ccc(CC(=O)N(C)[C@H]2c3cccc(OC)c3CC[C@@H]2[NH+]2CCCC2)cc1OC ZINC000027769721 563047227 /nfs/dbraw/zinc/04/72/27/563047227.db2.gz NMBJRYLVDGIODD-LVXARBLLSA-N 1 0 438.568 3.865 1 0 IHAFRO Cc1ccc(Cl)c(O[C@@H](C)[C@H](O)C[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028347612 563053145 /nfs/dbraw/zinc/05/31/45/563053145.db2.gz TXNHLEQUNFKGIN-HRAATJIYSA-N 1 0 429.948 3.757 1 0 IHAFRO [NH3+][C@H]1CN(c2ccc3nnc(-c4ccc(F)cc4)n3n2)CC[C@@H]1c1cc(F)c(F)cc1F ZINC000028707372 563062075 /nfs/dbraw/zinc/06/20/75/563062075.db2.gz VRUOWJNRNXQCHF-KUHUBIRLSA-N 1 0 442.420 3.669 1 0 IHAFRO NC(=[NH2+])c1ccc(COc2cccc(CCNS(=O)(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000028754809 563063274 /nfs/dbraw/zinc/06/32/74/563063274.db2.gz CIOZQXIDZUKYKM-UHFFFAOYSA-N 1 0 443.956 3.724 1 0 IHAFRO CC(C)[NH+]1CCC(Oc2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3=O)cc2)CC1 ZINC000028870338 563067433 /nfs/dbraw/zinc/06/74/33/563067433.db2.gz QTILMTFREVAWJM-UHFFFAOYSA-N 1 0 439.531 3.566 1 0 IHAFRO CC(C)Cn1c2c(nc1C(F)(F)F)CN(C(=O)C[C@H]([NH3+])Cc1cc(F)ccc1F)CC2 ZINC000028956686 563070362 /nfs/dbraw/zinc/07/03/62/563070362.db2.gz GDBZCOXYJZNNER-OAHLLOKOSA-N 1 0 444.448 3.681 1 0 IHAFRO CCOC(=O)C1=C(COCC[NH+](C)C)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000029405100 563079449 /nfs/dbraw/zinc/07/94/49/563079449.db2.gz IOWFHQFWJPQFCU-ABDBUPHLSA-N 1 0 436.936 3.710 1 0 IHAFRO CC[NH+](CC)C[C@@H]1CCCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029407401 563079620 /nfs/dbraw/zinc/07/96/20/563079620.db2.gz YSZPXATZKGFPLZ-IBGZPJMESA-N 1 0 435.572 3.898 1 0 IHAFRO CCOC(=O)C1=C(COCC[NH2+]C)NC(C)=C(C(=O)OC)[C@@H]1c1c(F)cccc1Cl ZINC000029461867 563080126 /nfs/dbraw/zinc/08/01/26/563080126.db2.gz YAYAAECHURSZJR-AZZGVMCLSA-N 1 0 440.899 3.506 1 0 IHAFRO COc1ccc2c(c1)CC[C@@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]21 ZINC000034800972 563087333 /nfs/dbraw/zinc/08/73/33/563087333.db2.gz SMGPPOYWLBSXLR-OXQOHEQNSA-N 1 0 447.560 3.575 1 0 IHAFRO Cn1nnc(-c2ccc3[nH]c(=O)c(-c4cc5cc(C[NH+]6CCCCC6)ccc5[nH]4)cc3c2)n1 ZINC000034804253 563087866 /nfs/dbraw/zinc/08/78/66/563087866.db2.gz KQSPGFVWHKWOOD-UHFFFAOYSA-N 1 0 439.523 3.853 1 0 IHAFRO COc1ccc(NS(=O)(=O)c2cccc3ccccc32)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000035997770 563090660 /nfs/dbraw/zinc/09/06/60/563090660.db2.gz LRTHWRHTNQGKLL-CALCHBBNSA-N 1 0 425.554 3.836 1 0 IHAFRO CC(C)(CNC(=O)[C@H]1CCC[NH2+]1)c1nc(-c2ccncc2)c(-c2ccc(Cl)c(O)c2)[nH]1 ZINC000045189669 563123324 /nfs/dbraw/zinc/12/33/24/563123324.db2.gz FZXMSPXXWRMABQ-QGZVFWFLSA-N 1 0 439.947 3.644 1 0 IHAFRO CCC[NH2+]Cc1ccc(-c2ccc(CN(CCOC)C(=O)c3cnc(C)cn3)cc2)nc1 ZINC000045202215 563124961 /nfs/dbraw/zinc/12/49/61/563124961.db2.gz ICNCIQYMDRTMOO-UHFFFAOYSA-N 1 0 433.556 3.635 1 0 IHAFRO CCOc1ncccc1C[N@@H+]1CC[C@@H](N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1 ZINC000045230321 563126078 /nfs/dbraw/zinc/12/60/78/563126078.db2.gz SUXGUNQQXSCSBT-OAQYLSRUSA-N 1 0 447.539 3.666 1 0 IHAFRO CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OC1CC[NH+](C)CC1 ZINC000045245034 563126308 /nfs/dbraw/zinc/12/63/08/563126308.db2.gz FNPZUYFPPNXJHB-UHFFFAOYSA-N 1 0 438.553 3.935 1 0 IHAFRO Cc1[nH]nc2cnc(-c3cncc(OC[C@@H]([NH3+])Cc4cccc5c4OC(F)(F)O5)c3)cc12 ZINC000045300556 563129121 /nfs/dbraw/zinc/12/91/21/563129121.db2.gz QUGUUYWYPWEQSA-HNNXBMFYSA-N 1 0 439.422 3.599 1 0 IHAFRO CN(C)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C2CCCCC2)cc2[nH]ccc21 ZINC000045301969 563129277 /nfs/dbraw/zinc/12/92/77/563129277.db2.gz VOBSYDSVNPUISJ-AZGAKELHSA-N 1 0 448.611 3.858 1 0 IHAFRO C[NH+]1CCN(c2ccc(NC=C3c4cc(-c5ccccc5)ccc4C(=O)NC3=O)cc2)CC1 ZINC000045498361 563134725 /nfs/dbraw/zinc/13/47/25/563134725.db2.gz ZWIUBGVHIYOLTM-BWAHOGKJSA-N 1 0 438.531 3.828 1 0 IHAFRO CNC(=O)Cn1c2ccccc2n(C2CC[NH+](Cc3cccc4ccccc43)CC2)c1=O ZINC000049033177 563135943 /nfs/dbraw/zinc/13/59/43/563135943.db2.gz WRAWHGUNWYZFJF-UHFFFAOYSA-N 1 0 428.536 3.539 1 0 IHAFRO CNC(=O)Cn1c2ccccc2n(C2CC[NH+](C3CCC(C(C)(C)C)CC3)CC2)c1=O ZINC000049112163 563138330 /nfs/dbraw/zinc/13/83/30/563138330.db2.gz BSJAIRJURHYEBB-UHFFFAOYSA-N 1 0 426.605 3.791 1 0 IHAFRO COc1cc(OC)c([C@@H]2CC[N@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2Cl)n[nH]1 ZINC000058563852 563144529 /nfs/dbraw/zinc/14/45/29/563144529.db2.gz QOSFZNMAGBGKDS-KDOFPFPSSA-N 1 0 443.931 3.900 1 0 IHAFRO CC[C@H](C)[C@H]1CNC(=O)C(=O)N1CC1CC[NH+](CCc2ccc(Cl)c(Cl)c2)CC1 ZINC000061936131 563150861 /nfs/dbraw/zinc/15/08/61/563150861.db2.gz YHWGICFVNVVOSL-MGPUTAFESA-N 1 0 440.415 3.621 3 0 IHAFRO Cc1ccc2c(cccc2N2CC[NH+](CCc3cccc4c3OCc3cncn3-4)CC2)n1 ZINC000064504159 563153895 /nfs/dbraw/zinc/15/38/95/563153895.db2.gz MKKLXKXAAUILMN-UHFFFAOYSA-N 1 0 425.536 3.986 1 0 IHAFRO CC(C)c1[nH]nc(Cl)c1-c1ccnc(Nc2ccc(N3C[C@H](C)[NH2+][C@@H](C)C3)cn2)n1 ZINC000064503931 563153953 /nfs/dbraw/zinc/15/39/53/563153953.db2.gz RRMMUFLOCMXAIP-KBPBESRZSA-N 1 0 426.956 3.969 1 0 IHAFRO CCCC[NH+]1CCC(COC(=O)c2cc(Br)c(NC)c3c2OCCO3)CC1 ZINC000064548616 563155510 /nfs/dbraw/zinc/15/55/10/563155510.db2.gz BRZHLRFZQBKXLX-UHFFFAOYSA-N 1 0 441.366 3.931 1 0 IHAFRO COC(=O)[C@H]1CCCN1C(=O)Cc1c(C)nc(CC(C)C)c(C[NH3+])c1-c1ccc(C)cc1 ZINC000066166529 563159733 /nfs/dbraw/zinc/15/97/33/563159733.db2.gz RFHWGLQCIASUGA-HSZRJFAPSA-N 1 0 437.584 3.729 1 0 IHAFRO O=C(Nc1ccccc1N1CC[NH2+]CC1)c1csc(-c2ccc3c(c2)OCCCO3)n1 ZINC000084727575 563178173 /nfs/dbraw/zinc/17/81/73/563178173.db2.gz KDNIZIUZWWCUAS-UHFFFAOYSA-N 1 0 436.537 3.633 1 0 IHAFRO CSc1ccccc1Nc1nc(N2CCC3(C[NH2+]C3)C2)nc2c(NCC3CC3)ncnc12 ZINC000084756952 563179285 /nfs/dbraw/zinc/17/92/85/563179285.db2.gz KJSUZJQNDNOXPX-UHFFFAOYSA-N 1 0 448.600 3.507 1 0 IHAFRO CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccc(F)c(F)c1)[C@H]([NH3+])CC2 ZINC000088260900 563180249 /nfs/dbraw/zinc/18/02/49/563180249.db2.gz MKHJADDECCYHKH-NZQKXSOJSA-N 1 0 436.568 3.827 1 0 IHAFRO [NH3+][C@H]1CCc2ccc(CCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(Cl)c1 ZINC000088261178 563180378 /nfs/dbraw/zinc/18/03/78/563180378.db2.gz HUWUEKIVCBVROA-GOTSBHOMSA-N 1 0 433.017 3.812 1 0 IHAFRO C[C@H]([NH2+][C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccn1 ZINC000095556455 563181580 /nfs/dbraw/zinc/18/15/80/563181580.db2.gz VEVPAKZDMBBUDM-MBSDFSHPSA-N 1 0 439.519 3.733 1 0 IHAFRO COc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000095598604 563192181 /nfs/dbraw/zinc/19/21/81/563192181.db2.gz XERDZSIOPFVUQP-CALCHBBNSA-N 1 0 425.554 3.836 1 0 IHAFRO C[N@@H+]1CC[C@@]23c4c5cccc4C[C@@H]1[C@]2(NC(=O)/C=C/c1ccccc1Cl)CCC(=O)[C@@H]3O5 ZINC000095613059 563194257 /nfs/dbraw/zinc/19/42/57/563194257.db2.gz IMIGYXVXIBPZFP-MOXYHQKCSA-N 1 0 448.950 3.530 1 0 IHAFRO COc1ccc2c(c1)[nH]c1c2C2(CCN(C(=O)Nc3ccccc3F)CC2)C[NH2+][C@H]1CO ZINC000095867495 563194684 /nfs/dbraw/zinc/19/46/84/563194684.db2.gz OXQZMUJXCMJBAQ-FQEVSTJZSA-N 1 0 438.503 3.518 1 0 IHAFRO CN1CCN(C(=O)C[NH2+][C@H]2C[C@@H]2c2ccc(OCc3ccc(C(F)(F)F)cc3)cc2)CC1 ZINC000096172305 563195655 /nfs/dbraw/zinc/19/56/55/563195655.db2.gz HRDONUBSJOJZSI-YADHBBJMSA-N 1 0 447.501 3.504 1 0 IHAFRO Cc1c([C@H](O)c2ccccc2)c(=O)n(-c2ccccc2)n1C[C@H](O)C[NH+](C(C)C)C(C)C ZINC000096941830 563200378 /nfs/dbraw/zinc/20/03/78/563200378.db2.gz GFQVZEFBKKUURV-ILBGXUMGSA-N 1 0 437.584 3.509 1 0 IHAFRO C[C@@H]1CC[C@@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@@H]5C[C@@H](O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3C[N@@H+]2C1 ZINC000085510808 291372735 /nfs/dbraw/zinc/37/27/35/291372735.db2.gz NQGYOUYEGZOZBN-GVLUNUJDSA-N 1 0 431.661 3.678 1 0 biogenic,in-vitro IHAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccc(I)cc2)C1C(=O)OC ZINC000001168247 562920723 /nfs/dbraw/zinc/92/07/23/562920723.db2.gz CZRDQBBLDAMQSC-NWCRWOLESA-N 1 0 427.238 3.712 1 0 IHAFRO CCOC(=O)CSc1nnc2cc(C[NH+]3CCCC3)c(-c3ccc(Cl)cc3)nn21 ZINC000001659244 562924217 /nfs/dbraw/zinc/92/42/17/562924217.db2.gz SQYAGHZKEGCNEG-UHFFFAOYSA-N 1 0 431.949 3.696 1 0 IHAFRO COc1ccc(C[NH+]2CCC3(CC[C@@H](CNC(=O)c4ccco4)O3)CC2)c(OC)c1C ZINC000011882180 562979811 /nfs/dbraw/zinc/97/98/11/562979811.db2.gz ISZUVGUDGGZIAJ-IBGZPJMESA-N 1 0 428.529 3.549 1 0 IHAFRO CCN(C(=O)C1=CCC[C@@H]1C(=O)NCc1ccc(C(N)=[NH2+])cc1)c1cc(Cl)ccc1C ZINC000013493923 562990882 /nfs/dbraw/zinc/99/08/82/562990882.db2.gz BOAPQIZSLVJDEB-IBGZPJMESA-N 1 0 438.959 3.938 1 0 IHAFRO COc1ccc(C[C@@H]2CN3C(=[NH+]C[C@@H]3C)N2C[C@H](C)NC(=O)CCC2CCCCC2)cc1 ZINC000013545640 562992774 /nfs/dbraw/zinc/99/27/74/562992774.db2.gz SJBRCDQMJOZDQB-SXWKCWPCSA-N 1 0 440.632 3.847 3 0 IHAFRO COc1ccc2c(c1)[C@H](NC(=O)CCC[NH+]1CCN(c3ccccc3OC)CC1)CCC2 ZINC000013586517 562995352 /nfs/dbraw/zinc/99/53/52/562995352.db2.gz DEWYNIPJGKJHFN-HSZRJFAPSA-N 1 0 437.584 3.800 1 0 IHAFRO COc1ccccc1N1CC[NH+](CCCC(=O)N[C@@H]2CCCc3c(OC)cccc32)CC1 ZINC000013586506 562995369 /nfs/dbraw/zinc/99/53/69/562995369.db2.gz LRBVYKFKCTTYEH-JOCHJYFZSA-N 1 0 437.584 3.800 1 0 IHAFRO O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN(c2ccc3ccccc3n2)CC1 ZINC000013602947 562996958 /nfs/dbraw/zinc/99/69/58/562996958.db2.gz TWQHGBJNKVFWIU-UHFFFAOYSA-N 1 0 434.584 3.846 1 0 IHAFRO COc1cccc2cc(C(=O)NCCCC[NH+]3CCN(c4n[nH]c5ccccc54)CC3)oc21 ZINC000013679079 563000826 /nfs/dbraw/zinc/00/08/26/563000826.db2.gz RZKVFRDPHKJKDU-UHFFFAOYSA-N 1 0 447.539 3.650 1 0 IHAFRO CN(C(=O)N1CC(c2cc(F)ccc2F)=C[C@@]1(CO)c1ccccc1)C1CC[NH+](C)CC1 ZINC000013976300 563014117 /nfs/dbraw/zinc/01/41/17/563014117.db2.gz AHSRGBXUKPJFAB-RUZDIDTESA-N 1 0 441.522 3.698 1 0 IHAFRO C[C@@H]1C[NH2+]CCN1Cc1ccc(COC(=O)[C@](O)(c2ccccc2)C2CCCCC2)o1 ZINC000022933075 563026293 /nfs/dbraw/zinc/02/62/93/563026293.db2.gz QTORWXNULFNJEK-CLOONOSVSA-N 1 0 426.557 3.585 1 0 IHAFRO CC[NH+](CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2ccc(C)cc2)cc1OC ZINC000026009546 563028354 /nfs/dbraw/zinc/02/83/54/563028354.db2.gz NSZXMZNECCZRHU-UHFFFAOYSA-N 1 0 447.963 3.746 1 0 IHAFRO Cc1ccc(Nc2ncnn3cc(C(=O)NCCC[NH+]4CCCC4)c(C(C)C)c23)cc1O ZINC000028121943 563051136 /nfs/dbraw/zinc/05/11/36/563051136.db2.gz DXNBMSYVEGVRON-UHFFFAOYSA-N 1 0 436.560 3.826 1 0 IHAFRO NC(=O)c1ccc2c(c1)CCO[C@H]2CC[NH+]1CCN(c2ccc3cc(F)ccc3c2)CC1 ZINC000028821524 563065299 /nfs/dbraw/zinc/06/52/99/563065299.db2.gz LSKWSFUPQIOHOG-VWLOTQADSA-N 1 0 433.527 3.904 1 0 IHAFRO Cc1ccc(C[NH2+]C[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(C)C)c(C)c1 ZINC000028952318 563069735 /nfs/dbraw/zinc/06/97/35/563069735.db2.gz FGRRCUIJVNCQQG-NRFANRHFSA-N 1 0 449.517 3.983 1 0 IHAFRO Cc1c(CC(C)C)[nH]c2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CC[N@H+]3CC1CC1)[C@H]2O5 ZINC000029569883 563082941 /nfs/dbraw/zinc/08/29/41/563082941.db2.gz GCLMUAJOPNUVTR-NVSKSXHLSA-N 1 0 434.580 3.926 1 0 IHAFRO COc1ccc([C@]2(O)CCCC[C@@H]2[NH+]2CCC3(CC2)C(=O)NC[C@H]3c2ccccc2)cc1 ZINC000038147489 563096316 /nfs/dbraw/zinc/09/63/16/563096316.db2.gz MJUHLHZMYQDVND-NLJOTIRTSA-N 1 0 434.580 3.821 1 0 IHAFRO CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CC[C@H]3CCCS3)CC1=O)C2 ZINC000038149875 563096623 /nfs/dbraw/zinc/09/66/23/563096623.db2.gz JDFGTSZHKOFGPM-BJKOFHAPSA-N 1 0 429.674 3.816 1 0 IHAFRO C[N@H+](Cc1ccc(Cl)c(Cl)c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000038253865 563097212 /nfs/dbraw/zinc/09/72/12/563097212.db2.gz VCJXLTGSEZMBGI-LJQANCHMSA-N 1 0 427.282 3.883 1 0 IHAFRO C[NH+]1CCC(C(=O)N2Cc3c(NC(=O)c4ccc5ccccc5c4)n[nH]c3C2(C)C)CC1 ZINC000038655301 563098164 /nfs/dbraw/zinc/09/81/64/563098164.db2.gz ITRNHZPVFGOWGQ-UHFFFAOYSA-N 1 0 431.540 3.734 1 0 IHAFRO CCCC[C@](C)(O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(ccc4O)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000040498318 563104133 /nfs/dbraw/zinc/10/41/33/563104133.db2.gz LZTLVWCCEHZVHM-CXBBVPDISA-N 1 0 425.569 3.554 1 0 IHAFRO COC(=O)c1coc2c1C(=O)C[C@@H](C[NH+]1CCC(c3noc4cc(F)ccc43)CC1)C2 ZINC000040866998 563108878 /nfs/dbraw/zinc/10/88/78/563108878.db2.gz HMILUIFVMYFSEQ-CYBMUJFWSA-N 1 0 426.444 3.971 1 0 IHAFRO COc1ccc2c(c1)S(=O)(=O)[C@@H](C)[C@@H](c1ccc(OCCC[NH+]3CCCC3)cc1)O2 ZINC000043119517 563118769 /nfs/dbraw/zinc/11/87/69/563118769.db2.gz YZSDHSPCNCYZKJ-SBUREZEXSA-N 1 0 431.554 3.856 1 0 IHAFRO CC(=O)N1N=C(c2cc(F)ccc2F)S[C@@]12c1cc(F)cc(F)c1OC[C@H]2CC[NH3+] ZINC000043204887 563119564 /nfs/dbraw/zinc/11/95/64/563119564.db2.gz CSXQIXRJLZNLBY-GIPWTMENSA-N 1 0 439.434 3.710 1 0 IHAFRO Cn1cc(-c2ccc3c(c2)[nH]c2c3c(N[C@@H](C3CC3)C(F)(F)F)[nH+]cc2C(N)=O)cn1 ZINC000043205751 563119596 /nfs/dbraw/zinc/11/95/96/563119596.db2.gz KFXMLXYIPRAORY-SFHVURJKSA-N 1 0 428.418 3.968 1 0 IHAFRO CCC[NH2+]Cc1ccc(-c2ccc(CN(CCOC)C(=O)Cc3cccnc3)cc2)nc1 ZINC000045228885 563125843 /nfs/dbraw/zinc/12/58/43/563125843.db2.gz XIVKGERNUJAFFV-UHFFFAOYSA-N 1 0 432.568 3.861 1 0 IHAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)c4ccc5cc[nH]c5c4)CC3)c2c1 ZINC000045303219 563129692 /nfs/dbraw/zinc/12/96/92/563129692.db2.gz CTDQWYUOGJBKLJ-VWLOTQADSA-N 1 0 444.535 3.653 1 0 IHAFRO CNC(=O)[C@@H]1Cc2c3ccc(Cl)cc3[nH]c2C2(CC[NH+](CCc3ccccc3)CC2)N1 ZINC000045321747 563130300 /nfs/dbraw/zinc/13/03/00/563130300.db2.gz IZVJGHOBHCELDF-QFIPXVFZSA-N 1 0 436.987 3.615 1 0 IHAFRO C=CC(=O)Nc1ccc(Nc2ccnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)n2)cc1 ZINC000061958571 563151847 /nfs/dbraw/zinc/15/18/47/563151847.db2.gz PQYHOLBZJPLDEA-UHFFFAOYSA-N 1 0 429.528 3.840 3 0 IHAFRO CCOc1ccc(OC[C@H](O)C[N@H+](C)Cc2c(C)nn(Cc3ccccc3F)c2C)cc1 ZINC000072181191 563167170 /nfs/dbraw/zinc/16/71/70/563167170.db2.gz SGRLHBWTCNLAPB-OAQYLSRUSA-N 1 0 441.547 3.958 1 0 IHAFRO O=C(c1cc[nH]n1)N1CCC([NH2+][C@@H](c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1 ZINC000072185663 563168065 /nfs/dbraw/zinc/16/80/65/563168065.db2.gz TVYWQYOOHZAWEM-FQEVSTJZSA-N 1 0 429.446 3.807 1 0 IHAFRO CN1CCN(C(=O)C[NH2+][C@@H]2C[C@H]2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1 ZINC000073240809 563171325 /nfs/dbraw/zinc/17/13/25/563171325.db2.gz ACGHLMNRRAVGJC-PZJWPPBQSA-N 1 0 435.465 3.731 1 0 IHAFRO CC(C)COC(=O)N1CCN(CC(=O)c2ccc(OCCC[N@@H+]3CCC[C@H]3C)cc2)CC1 ZINC000084704266 563176704 /nfs/dbraw/zinc/17/67/04/563176704.db2.gz LDBRFLXYGOYTBE-OAQYLSRUSA-N 1 0 445.604 3.533 1 0 IHAFRO CCC[N@H+](CCCOc1ccccc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084709234 563177119 /nfs/dbraw/zinc/17/71/19/563177119.db2.gz WNSSKMKKIKGQGS-HSZRJFAPSA-N 1 0 430.499 3.625 1 0 IHAFRO COc1cc(CCc2cc(Nc3ccnc(NCc4cc(C)no4)n3)n[nH]2)cc(OC)c1 ZINC000084731785 563178655 /nfs/dbraw/zinc/17/86/55/563178655.db2.gz AQHXGQTWGFVXTB-UHFFFAOYSA-N 1 0 435.488 3.654 1 0 in-vitro IHAFRO [NH3+][C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(Cl)c1 ZINC000088261150 563180384 /nfs/dbraw/zinc/18/03/84/563180384.db2.gz ARGQHYFUQIQHEO-XZOQPEGZSA-N 1 0 449.016 3.648 1 0 IHAFRO CN1CCN(c2cc(C(F)(F)F)cc(COCC3(c4ccccc4)CC[NH2+]CC3)n2)CC1 ZINC000095589014 563189570 /nfs/dbraw/zinc/18/95/70/563189570.db2.gz YXYOQVJTKQKSTM-UHFFFAOYSA-N 1 0 448.533 3.690 1 0 IHAFRO CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC([NH3+])CC3)c2c1Cl ZINC000095591580 563190277 /nfs/dbraw/zinc/19/02/77/563190277.db2.gz MGAGUYNDBZLWTJ-UHFFFAOYSA-N 1 0 440.964 3.591 1 0 IHAFRO COc1ccc(CNc2cccn3nc(Nc4cccc(N5CC[NH+](C)CC5)c4)nc23)cc1 ZINC000096169893 563195440 /nfs/dbraw/zinc/19/54/40/563195440.db2.gz CHULUPKKXISZAM-UHFFFAOYSA-N 1 0 443.555 3.845 1 0 IHAFRO COc1cccc(CNc2cccn3nc(Nc4cccc(N5CC[NH+](C)CC5)c4)nc23)c1 ZINC000096169892 563195484 /nfs/dbraw/zinc/19/54/84/563195484.db2.gz KGHKUZHWSJNHSC-UHFFFAOYSA-N 1 0 443.555 3.845 1 0 IHAFRO C[NH+]1CCN(c2cccc(Nc3nc4c(NCc5ccc(F)cc5)cccn4n3)c2)CC1 ZINC000096169896 563195497 /nfs/dbraw/zinc/19/54/97/563195497.db2.gz QRPRVGOMNATDBG-UHFFFAOYSA-N 1 0 431.519 3.976 1 0 IHAFRO COc1cccc2c1C[C@@]1(CCC[N@@H+]1CCCCN1C(=O)CC3(CCCC3)CC1=O)CO2 ZINC000001537714 562922549 /nfs/dbraw/zinc/92/25/49/562922549.db2.gz XVCOCVUIJOUBOY-SANMLTNESA-N 1 0 440.584 3.954 1 0 IHAFRO CC[NH+](CC)CC[C@@H]1CCCCN1CC(=O)N1c2cc(Cl)ccc2NC(=O)C[C@H]1C ZINC000001639286 562923423 /nfs/dbraw/zinc/92/34/23/562923423.db2.gz LVUSWLJQTCCSJM-MJGOQNOKSA-N 1 0 435.012 3.990 1 0 IHAFRO O=C(N[C@H]1C[NH+]2CCC1CC2)c1cc2cccc(-c3cccc(C(=O)NC4CC4)c3)c2o1 ZINC000003928206 562939354 /nfs/dbraw/zinc/93/93/54/562939354.db2.gz ZDVMYDFAYIRLLZ-QFIPXVFZSA-N 1 0 429.520 3.816 1 0 IHAFRO CC[NH+](CC)CC[C@H]1CCCCN1CC(=O)N1c2cc(Cl)ccc2NC(=O)C[C@@H]1C ZINC000005941597 562945459 /nfs/dbraw/zinc/94/54/59/562945459.db2.gz LVUSWLJQTCCSJM-PKOBYXMFSA-N 1 0 435.012 3.990 1 0 IHAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C ZINC000012078090 562980684 /nfs/dbraw/zinc/98/06/84/562980684.db2.gz HWRWKMDIWYPGQV-SFHVURJKSA-N 1 0 430.512 3.598 1 0 IHAFRO Cc1cc(C)n(-c2ccc(NC(=O)C3CC[NH+](Cc4ccc5nonc5c4)CC3)cc2)n1 ZINC000012458725 562982190 /nfs/dbraw/zinc/98/21/90/562982190.db2.gz UKJKPRICJRXCNT-UHFFFAOYSA-N 1 0 430.512 3.876 1 0 IHAFRO COC(=O)/C=C1/CC[N@H+](C[C@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013449203 562987080 /nfs/dbraw/zinc/98/70/80/562987080.db2.gz XVAYHCVKNSKOJY-TXQCQQFXSA-N 1 0 425.356 3.722 1 0 IHAFRO CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CC2(CC[C@@H]1[NH+]1CCCC1)OCCO2 ZINC000013456658 562987709 /nfs/dbraw/zinc/98/77/09/562987709.db2.gz XAQOJSHIURWQDN-OALUTQOASA-N 1 0 427.372 3.754 1 0 IHAFRO NC(=O)C1(c2ccccc2)CC[NH+](CCCC[C@@]23CCCc4cccc(c42)NC3=O)CC1 ZINC000013473707 562988412 /nfs/dbraw/zinc/98/84/12/562988412.db2.gz VFVJSSWUYPHDQW-HHHXNRCGSA-N 1 0 431.580 3.902 1 0 IHAFRO Cc1c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1Cc1ccccc1 ZINC000013609684 562997676 /nfs/dbraw/zinc/99/76/76/562997676.db2.gz ZDCNRZJGAXIEDG-QHCPKHFHSA-N 1 0 429.495 3.873 1 0 IHAFRO COc1ccc([C@H]2Cc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013650829 562999143 /nfs/dbraw/zinc/99/91/43/562999143.db2.gz DFJKLTLXNZYVRM-IFMALSPDSA-N 1 0 430.932 3.515 1 0 IHAFRO COc1ccc([C@@H]2Sc3ccccc3N(C[C@@H]3CCC[NH2+]3)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013650827 562999160 /nfs/dbraw/zinc/99/91/60/562999160.db2.gz AZBPGTMSEVIILY-WTOYTKOKSA-N 1 0 426.538 3.559 1 0 IHAFRO O=C(NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1)c1cccc2[nH]cnc21 ZINC000013760430 563004929 /nfs/dbraw/zinc/00/49/29/563004929.db2.gz VFYDENPYYCCZII-UHFFFAOYSA-N 1 0 434.569 3.505 1 0 IHAFRO C[NH+](C)CCOC(=O)/C=C/[C@H]1CC[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000013780621 563006468 /nfs/dbraw/zinc/00/64/68/563006468.db2.gz LLIUJEHOUCQWGP-VQHAAJCYSA-N 1 0 433.633 3.782 1 0 IHAFRO CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CC[NH2+]C(C)(C)C1)c1cc(Cl)ccc1-2 ZINC000013796219 563007353 /nfs/dbraw/zinc/00/73/53/563007353.db2.gz PPEVFZUTESUNKZ-UHFFFAOYSA-N 1 0 445.951 3.605 1 0 IHAFRO Cn1cc(C2=C(c3c4ccccc4n4c3CCC[C@H](C[NH3+])C4)C(=O)NC2=O)c2ccccc21 ZINC000013861114 563012622 /nfs/dbraw/zinc/01/26/22/563012622.db2.gz GTZDQDMUHJQKAS-MRXNPFEDSA-N 1 0 438.531 3.611 1 0 IHAFRO O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCC[N@@H+]1CCC[C@H]1CN1CCCCC1 ZINC000022933690 563026448 /nfs/dbraw/zinc/02/64/48/563026448.db2.gz HAJPJLMUWGYXIF-NRFANRHFSA-N 1 0 449.603 3.594 1 0 IHAFRO CCCC[C@@](C)(O)[C@H]1[C@H]2CC[N@@H+]3CC[C@@]45c6c7c(O)ccc6C[C@@H]3[C@@]24C=C[C@]1(OC)[C@@H]5O7 ZINC000026168713 563029382 /nfs/dbraw/zinc/02/93/82/563029382.db2.gz YRNWQXDPCCQSGA-JDZNXAQSSA-N 1 0 437.580 3.554 1 0 IHAFRO O[C@@H](Cn1ccc2cccnc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576610 563033736 /nfs/dbraw/zinc/03/37/36/563033736.db2.gz FVVGWGPKJPPLGH-RUZDIDTESA-N 1 0 426.564 3.804 1 0 IHAFRO CS(=O)(=O)Nc1cc([C@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(F)cc2)ccc1O ZINC000026822878 563037020 /nfs/dbraw/zinc/03/70/20/563037020.db2.gz KZONKMZNBDBPBW-NFBKMPQASA-N 1 0 444.528 3.510 1 0 IHAFRO COc1ccc(CC[NH2+]C[C@H](O)COc2cccc3c2[C@]2(O)CCCCC[C@H]32)cc1OC ZINC000027885552 563047943 /nfs/dbraw/zinc/04/79/43/563047943.db2.gz SSBIPMPHVUHNNM-UTAZYMRLSA-N 1 0 441.568 3.525 1 0 IHAFRO CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)C[N@H+](C)CCCc1ccccc1 ZINC000028332640 563052506 /nfs/dbraw/zinc/05/25/06/563052506.db2.gz LADNAEWLSHXITL-SXDGJLEOSA-N 1 0 445.607 3.896 1 0 IHAFRO C[NH+](C)[C@@H]1Cn2c(=O)c(-c3ccc(F)cc3)c(-c3ccnc(Oc4ccccc4)n3)n2C1 ZINC000028362602 563053524 /nfs/dbraw/zinc/05/35/24/563053524.db2.gz SFAKEEPHCBECHV-SFHVURJKSA-N 1 0 431.471 3.649 1 0 IHAFRO O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(OCCCc3ccccc3)cc2)ccc1O ZINC000028382886 563054072 /nfs/dbraw/zinc/05/40/72/563054072.db2.gz PWTODVJZONGJTK-SANMLTNESA-N 1 0 434.536 3.838 1 0 IHAFRO Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCC[NH+]5CCOCC5)c4c2)CCC3)n1 ZINC000028571351 563059282 /nfs/dbraw/zinc/05/92/82/563059282.db2.gz ZYJUTFWTMBHZBZ-UHFFFAOYSA-N 1 0 442.567 3.939 1 0 IHAFRO CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CCc3ccccc3F)CC1=O)C2 ZINC000028649132 563061107 /nfs/dbraw/zinc/06/11/07/563061107.db2.gz FHZXANLFOPLEKU-VWLOTQADSA-N 1 0 437.603 3.912 1 0 IHAFRO CC[C@@H]1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000028956761 563070359 /nfs/dbraw/zinc/07/03/59/563070359.db2.gz LYBMCJPGVRWSJK-IAQYHMDHSA-N 1 0 448.411 3.652 1 0 IHAFRO Cc1cc(C)n(-c2cc(NC(=O)COc3cc(C)[nH+]c(C)c3)nc(-c3ccc(C)o3)n2)n1 ZINC000029041710 563072155 /nfs/dbraw/zinc/07/21/55/563072155.db2.gz HZUKSEBFKWBMBQ-UHFFFAOYSA-N 1 0 432.484 3.877 1 0 IHAFRO O=S(=O)(NCCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(Cl)c1 ZINC000029125510 563074302 /nfs/dbraw/zinc/07/43/02/563074302.db2.gz SZEJSOIOGKEQDT-UHFFFAOYSA-N 1 0 443.396 3.645 1 0 IHAFRO COc1cccc2c1CC[C@@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5oc4c3=O)C[C@@H]21 ZINC000034800970 563087347 /nfs/dbraw/zinc/08/73/47/563087347.db2.gz BGHNZJFYSHXJFO-DNVCBOLYSA-N 1 0 431.492 3.519 1 0 IHAFRO CCCN(C)C(=O)Cn1cc2[nH]c(C)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)c-2c1=O ZINC000034805022 563087878 /nfs/dbraw/zinc/08/78/78/563087878.db2.gz DGSUAHCROANBGI-UHFFFAOYSA-N 1 0 435.355 3.647 1 0 IHAFRO C[C@H]1C[NH2+]CCN1Cc1ccc(COC(=O)[C@@](O)(c2ccccc2)C2CCCCC2)o1 ZINC000038428202 563097691 /nfs/dbraw/zinc/09/76/91/563097691.db2.gz QTORWXNULFNJEK-UQBPGWFLSA-N 1 0 426.557 3.585 1 0 IHAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]CCNc4cccc(F)c4)CC3)c2c1 ZINC000038469720 563097865 /nfs/dbraw/zinc/09/78/65/563097865.db2.gz OQHPJCJAWPHYIV-VWLOTQADSA-N 1 0 438.547 3.582 1 0 IHAFRO [NH3+][C@@H](CO)[C@H](O)/C=C/CCCCCCCCc1ccc(I)cc1 ZINC000043063816 563117765 /nfs/dbraw/zinc/11/77/65/563117765.db2.gz XMOUWDADEJMDCA-VKJZPDJHSA-N 1 0 431.358 3.801 1 0 IHAFRO COc1ccc2c(c1)O[C@@H](c1ccc(OCCC[NH+]3CCCC3)cc1)[C@@H](C)S2(=O)=O ZINC000043070285 563118095 /nfs/dbraw/zinc/11/80/95/563118095.db2.gz GBYCXMWSDCDLFJ-UZUQRXQVSA-N 1 0 431.554 3.856 1 0 IHAFRO C[NH2+]CCNC(=O)[C@H]1Cc2c3cccc(C)c3[nH]c2[C@H](c2ccc(Cl)c(Cl)c2)N1 ZINC000045189543 563123262 /nfs/dbraw/zinc/12/32/62/563123262.db2.gz CSPDXERJCHGZEB-QUCCMNQESA-N 1 0 431.367 3.722 1 0 IHAFRO O=C(NCc1ccc(F)cc1)c1cnc(N2CCN(c3cc[nH+]cc3)CC2)c(Cl)c1 ZINC000045202845 563125071 /nfs/dbraw/zinc/12/50/71/563125071.db2.gz ITCYWVKTRIMUJP-UHFFFAOYSA-N 1 0 425.895 3.526 1 0 IHAFRO Cc1ccc(CNc2ccc3ncc(-c4cccc(C(=O)NCC[NH+](C)C)c4)n3n2)c(C)c1 ZINC000045227297 563125547 /nfs/dbraw/zinc/12/55/47/563125547.db2.gz SMSQHFYAADHJKL-UHFFFAOYSA-N 1 0 442.567 3.917 1 0 IHAFRO O=C1Cc2c(ccc3c2OC[C@H](C[NH2+]CC[C@@H]2CCc4c5cc(F)ccc5[nH]c4C2)O3)N1 ZINC000045245558 563126594 /nfs/dbraw/zinc/12/65/94/563126594.db2.gz NPLIFQHCPLOMFR-HOCLYGCPSA-N 1 0 435.499 3.726 1 0 IHAFRO Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3cccnc3F)[nH+]2)oc1C ZINC000045259804 563127639 /nfs/dbraw/zinc/12/76/39/563127639.db2.gz JHWXXEJXTKUUTK-UHFFFAOYSA-N 1 0 429.521 3.962 1 0 IHAFRO C[NH2+][C@@H](C)C(=O)Nc1nc2c(s1)CCCC[C@@H]2C(=O)N[C@H]1CCCc2ccccc21 ZINC000045334384 563131085 /nfs/dbraw/zinc/13/10/85/563131085.db2.gz IVKFBGNLUYZKLZ-WBAXXEDZSA-N 1 0 426.586 3.693 1 0 IHAFRO O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccccc1-c1ncc[nH]1 ZINC000049046282 563136558 /nfs/dbraw/zinc/13/65/58/563136558.db2.gz RADHVVDWDLYMPY-QHCPKHFHSA-N 1 0 427.508 3.590 1 0 IHAFRO COc1ccc(OCC[NH2+]C[C@@H]2COC(c3ccccc3)(c3ccccc3)O2)cc1OC ZINC000049112998 563138380 /nfs/dbraw/zinc/13/83/80/563138380.db2.gz NTHBZKNEJJJYGF-HSZRJFAPSA-N 1 0 435.520 3.989 1 0 IHAFRO O=C(CC[NH+]1CCCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c2ccccc2[nH]c1-3 ZINC000049783875 563139627 /nfs/dbraw/zinc/13/96/27/563139627.db2.gz SJTYFVUMCWQRRK-UHFFFAOYSA-N 1 0 441.535 3.915 1 0 in-vivo IHAFRO CC(=[NH2+])N1CC[C@H](Oc2ccc([C@H](Cc3cc4cc(C(N)=[NH2+])ccc4o3)C(=O)[O-])cc2)C1 ZINC000058543546 563144310 /nfs/dbraw/zinc/14/43/10/563144310.db2.gz ANKWUHWXZPQHEX-FPOVZHCZSA-N 1 0 434.496 3.578 1 0 IHAFRO CCOc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000058582187 563145054 /nfs/dbraw/zinc/14/50/54/563145054.db2.gz UOQMGXSTRBOUDI-RUZDIDTESA-N 1 0 446.599 3.770 1 0 IHAFRO CCn1nccc1NC(=O)c1cn2c(n1)nc(C)c(C[NH3+])c2-c1ccc(Cl)cc1Cl ZINC000058591255 563145516 /nfs/dbraw/zinc/14/55/16/563145516.db2.gz RREWXFWIJFLGBI-UHFFFAOYSA-N 1 0 444.326 3.939 1 0 in-vivo IHAFRO Cc1nc2nc(C(=O)N3COCC3(C)C)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058651156 563146007 /nfs/dbraw/zinc/14/60/07/563146007.db2.gz OQFFZYFZRBISJN-UHFFFAOYSA-N 1 0 434.327 3.679 1 0 IHAFRO CC(=O)Nc1cc(-c2cccc(C(=O)NCC[NH+](C)C)c2)cn2c(-c3ccccc3)cnc12 ZINC000061905163 563148325 /nfs/dbraw/zinc/14/83/25/563148325.db2.gz SRCUYTRKAQYXSS-UHFFFAOYSA-N 1 0 441.535 3.918 3 0 IHAFRO Fc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC[N@@H+](C3CCCC3)CC2)cc1 ZINC000062224981 563152209 /nfs/dbraw/zinc/15/22/09/563152209.db2.gz JPKXYHFSWDFHJS-DEOSSOPVSA-N 1 0 434.563 3.900 1 0 IHAFRO Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2c[nH]c(=O)cc2n1-c1ccccc1 ZINC000072179998 563166748 /nfs/dbraw/zinc/16/67/48/563166748.db2.gz GYNNSHNCWDYJGI-UHFFFAOYSA-N 1 0 444.510 3.815 1 0 IHAFRO C[NH+](C)CCNC(=O)c1cc2c3ccccc3[nH]c2c(C(=O)c2c[nH]c3ccccc23)n1 ZINC000073141058 563168964 /nfs/dbraw/zinc/16/89/64/563168964.db2.gz AUDQJMFYGFRHMZ-UHFFFAOYSA-N 1 0 425.492 3.720 1 0 IHAFRO CNC(=O)c1ccc(-c2ccc3nnc(-c4ccc(OCCC[NH+](C)C)cc4)n3c2)cc1 ZINC000082082778 563172968 /nfs/dbraw/zinc/17/29/68/563172968.db2.gz SDLYSOJTFKHXGJ-UHFFFAOYSA-N 1 0 429.524 3.753 1 0 IHAFRO CN(C)C(=O)[C@H](Cc1c(F)cccc1F)C[NH+]1CCC2(CC1)OCCc1ccsc12 ZINC000084672550 563175687 /nfs/dbraw/zinc/17/56/87/563175687.db2.gz LGAFQVJAALNXTN-QGZVFWFLSA-N 1 0 434.552 3.837 1 0 IHAFRO COc1cc(/C=C2\CC[C@@H]3[C@H]4CCC[N@@H+]5CCC[C@@H](CN3C2=O)[C@@H]45)cc(OC)c1OC ZINC000084758171 563179537 /nfs/dbraw/zinc/17/95/37/563179537.db2.gz LYUQGHFSSWYONR-NXDOJXJTSA-N 1 0 426.557 3.591 1 0 IHAFRO [NH3+][C@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(F)c1 ZINC000088260912 563180189 /nfs/dbraw/zinc/18/01/89/563180189.db2.gz OLGIDFUWOQKOEG-RPWUZVMVSA-N 1 0 430.589 3.688 1 0 IHAFRO Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@H](C)C[NH2+]Cc3ccc(OCCO)cc3)C[C@@H]1O2 ZINC000095555967 563181433 /nfs/dbraw/zinc/18/14/33/563181433.db2.gz KAUGUWPTPDYDJC-ICPLQIHGSA-N 1 0 425.525 3.690 1 0 IHAFRO CO[C@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(Cl)cc3C2)C1 ZINC000095594113 563190974 /nfs/dbraw/zinc/19/09/74/563190974.db2.gz VMJUDXSWGXRDCN-VILWBRSESA-N 1 0 432.992 3.567 1 0 IHAFRO C[C@H]1CC[C@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000070454037 291373212 /nfs/dbraw/zinc/37/32/12/291373212.db2.gz IUKLSMSEHKDIIP-FWSIRKJPSA-N 1 0 431.661 3.678 1 0 biogenic,in-vitro IHAFRO CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc(CN3C(=O)CCCC3=O)c2)CC1 ZINC000003804270 132268061 /nfs/dbraw/zinc/26/80/61/132268061.db2.gz ANXBMRVETYAEAT-UHFFFAOYSA-N 1 0 435.568 3.835 1 0 IHAFRO O=c1[nH]c2ccccc2n1C1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000000841701 562919423 /nfs/dbraw/zinc/91/94/23/562919423.db2.gz SKKUDEQDDXAAON-UHFFFAOYSA-N 1 0 441.539 3.661 1 0 IHAFRO Oc1ccc2c3c1O[C@H]1c4nc5ccccc5cc4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000003808804 562938342 /nfs/dbraw/zinc/93/83/42/562938342.db2.gz HTYCDZLDBAZXNO-NVSKSXHLSA-N 1 0 426.516 3.640 1 0 IHAFRO Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(N)=[NH2+])ccc2N)c1F ZINC000003815599 562938558 /nfs/dbraw/zinc/93/85/58/562938558.db2.gz JENACQRKAHXTRB-UHFFFAOYSA-N 1 0 441.438 3.821 1 0 IHAFRO CC[NH+](CC)CC[C@@H]1CCCCN1CC(=O)N1c2cc(Cl)ccc2NC(=O)C[C@@H]1C ZINC000005941594 562945474 /nfs/dbraw/zinc/94/54/74/562945474.db2.gz LVUSWLJQTCCSJM-HKUYNNGSSA-N 1 0 435.012 3.990 1 0 IHAFRO CC[NH+](CC)CCCNc1nc2cc(OC)c(OC)cc2c2nc(-c3cccnc3)nn21 ZINC000008680395 562961587 /nfs/dbraw/zinc/96/15/87/562961587.db2.gz XYOKHOQUHXTSPQ-UHFFFAOYSA-N 1 0 435.532 3.501 3 0 IHAFRO COc1ccc([C@@H]2Cc3cc(SC)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450883 562987376 /nfs/dbraw/zinc/98/73/76/562987376.db2.gz GAUREEYKZCJLSB-JTHBVZDNSA-N 1 0 442.581 3.583 1 0 IHAFRO CC[NH+](CC)CCc1cn(S(=O)(=O)c2ccc(NC(C)=O)cc2)c2ccc(OC)cc12 ZINC000013553357 562992828 /nfs/dbraw/zinc/99/28/28/562992828.db2.gz OHORRLMJTXJOLU-UHFFFAOYSA-N 1 0 443.569 3.730 1 0 IHAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000013555150 562993154 /nfs/dbraw/zinc/99/31/54/562993154.db2.gz JBWQROHYBATLJN-JNDMAISQSA-N 1 0 433.596 3.638 1 0 IHAFRO CCC[N@H+](CCCCNC(=O)c1ccccc1OC)[C@H]1COc2cccc(OC)c2C1 ZINC000013737113 563002425 /nfs/dbraw/zinc/00/24/25/563002425.db2.gz CZSCSNOFEQMOLJ-LJQANCHMSA-N 1 0 426.557 3.930 1 0 IHAFRO O=C1c2ccccc2C(=O)N1CCCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013745250 563003779 /nfs/dbraw/zinc/00/37/79/563003779.db2.gz AGZPUSHGNOUMEV-UHFFFAOYSA-N 1 0 434.565 3.885 1 0 IHAFRO COc1ccc(NC(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)cc1N1CC[NH+](C)CC1 ZINC000013806228 563008521 /nfs/dbraw/zinc/00/85/21/563008521.db2.gz OKAPXVXSORGNAI-UHFFFAOYSA-N 1 0 437.519 3.658 1 0 IHAFRO [NH2+]=C(NCCCc1c[nH]cn1)NCC[C@@H](c1ccc(Br)cc1)c1ccccn1 ZINC000013816157 563009411 /nfs/dbraw/zinc/00/94/11/563009411.db2.gz UDRSKXKDDPXGOH-IBGZPJMESA-N 1 0 441.377 3.836 1 0 IHAFRO COc1ccc(C(=O)N[C@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2ccccc2F)cc1 ZINC000026377550 563031148 /nfs/dbraw/zinc/03/11/48/563031148.db2.gz UMOXJZODVIUQEV-QHCPKHFHSA-N 1 0 441.547 3.542 1 0 IHAFRO CS(=O)(=O)Nc1cc([C@H](O)C[NH2+][C@H](Cc2ccccc2)C2CCCCC2)ccc1O ZINC000026819748 563036791 /nfs/dbraw/zinc/03/67/91/563036791.db2.gz UCWYEMSGRCWGMV-NFBKMPQASA-N 1 0 432.586 3.578 1 0 IHAFRO COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC=O)cc1 ZINC000027730711 563046056 /nfs/dbraw/zinc/04/60/56/563046056.db2.gz VWJOIQMPGNLVCM-WOJBJXKFSA-N 1 0 434.945 3.632 1 0 IHAFRO O=C(NC(=O)c1cccs1)NC1CC[NH+](CCCC(=O)c2c[nH]c3ccccc23)CC1 ZINC000027984131 563048681 /nfs/dbraw/zinc/04/86/81/563048681.db2.gz SHHWNVVIDSJFIA-UHFFFAOYSA-N 1 0 438.553 3.796 1 0 IHAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCc1cn(C)c3ccccc13)CC2 ZINC000028007937 563049573 /nfs/dbraw/zinc/04/95/73/563049573.db2.gz VGZVFHAGTWIPQM-UHFFFAOYSA-N 1 0 449.595 3.687 1 0 IHAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCc1cc(C)sc1C)CC2 ZINC000028088357 563050313 /nfs/dbraw/zinc/05/03/13/563050313.db2.gz YUBHINDQGMNEMW-UHFFFAOYSA-N 1 0 430.614 3.874 1 0 IHAFRO Cc1ccc(Cl)c(O[C@H](C)[C@H](O)C[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028347606 563053141 /nfs/dbraw/zinc/05/31/41/563053141.db2.gz TXNHLEQUNFKGIN-IIBYNOLFSA-N 1 0 429.948 3.757 1 0 IHAFRO COc1ccc(C(=O)NCCCC[NH+]2CCN(c3ccccc3Cl)CC2)cc1OC ZINC000028603992 563059621 /nfs/dbraw/zinc/05/96/21/563059621.db2.gz WGZMUKVNOBTQJA-UHFFFAOYSA-N 1 0 431.964 3.689 1 0 IHAFRO Cc1cccc(CN2C(=O)c3ccc(C(=O)NCCC[N@H+]4CCCC[C@@H]4C)cc3C2=O)c1 ZINC000028884615 563068072 /nfs/dbraw/zinc/06/80/72/563068072.db2.gz PECITESBLGQWFT-IBGZPJMESA-N 1 0 433.552 3.786 1 0 IHAFRO Nc1nc(N)c2c(cccc2OCC2CCN(C(=O)c3ccc4ccccc4c3)CC2)[nH+]1 ZINC000028971769 563071275 /nfs/dbraw/zinc/07/12/75/563071275.db2.gz CLGLCCWEGMEWSB-UHFFFAOYSA-N 1 0 427.508 3.879 1 0 IHAFRO CCOc1cc(N)c(Cl)cc1C(=O)NCCC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000029209383 563076508 /nfs/dbraw/zinc/07/65/08/563076508.db2.gz INLLPUJBUVGMGG-GOSISDBHSA-N 1 0 431.964 3.732 1 0 IHAFRO COc1ccc2c(c1)[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]1CC2 ZINC000029391109 563078987 /nfs/dbraw/zinc/07/89/87/563078987.db2.gz XXJYEXQZTBPUJV-UZLBHIALSA-N 1 0 447.560 3.575 1 0 IHAFRO CCCC[N@H+](C)C[C@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029417324 563080134 /nfs/dbraw/zinc/08/01/34/563080134.db2.gz CWVMCXHTAOYHOQ-LJQANCHMSA-N 1 0 435.572 3.898 1 0 IHAFRO CC1(C)Oc2cccc(C[NH+]3CCC4(CCN(C(=O)c5ccnc(N)c5)CC4)CC3)c2O1 ZINC000034984929 563088711 /nfs/dbraw/zinc/08/87/11/563088711.db2.gz CSPRWLXCNMAWKC-UHFFFAOYSA-N 1 0 436.556 3.690 1 0 IHAFRO Cc1ncc(-c2nc(Nc3ccc(C(=O)NCC[NH+](C)C)c(F)c3)ncc2F)n1C(C)C ZINC000040866583 563108804 /nfs/dbraw/zinc/10/88/04/563108804.db2.gz YLRRTJLWOJHWFB-UHFFFAOYSA-N 1 0 443.502 3.543 1 0 IHAFRO C[NH2+]CCNC(=O)[C@H]1Cc2c3cccc(C)c3[nH]c2[C@@H](c2ccc(Cl)c(Cl)c2)N1 ZINC000045189537 563123260 /nfs/dbraw/zinc/12/32/60/563123260.db2.gz CSPDXERJCHGZEB-UYAOXDASSA-N 1 0 431.367 3.722 1 0 IHAFRO CCOC(=O)CCCc1cc(NC2CC[NH+](C)CC2)nc(Nc2ccc(OC)cc2)n1 ZINC000045229282 563125873 /nfs/dbraw/zinc/12/58/73/563125873.db2.gz TUYZSUXQXLAPPQ-UHFFFAOYSA-N 1 0 427.549 3.621 1 0 IHAFRO Nc1ncc(-c2ccc(C(=O)NCC3CC[NH2+]CC3)cc2)nc1Oc1ccc2cc[nH]c2c1 ZINC000045289052 563128634 /nfs/dbraw/zinc/12/86/34/563128634.db2.gz ZTKSRYFKEVGMFY-UHFFFAOYSA-N 1 0 442.523 3.729 1 0 IHAFRO O=S(=O)(N[C@@H]1CCN(c2cc[nH+]c3ccccc32)C1)c1ccc(OC(F)(F)F)cc1 ZINC000045302765 563129635 /nfs/dbraw/zinc/12/96/35/563129635.db2.gz GJVHTKWYFUZROE-CQSZACIVSA-N 1 0 437.443 3.691 1 0 IHAFRO CC[C@H]1C[N@@H+]2CC[C@@H]1C[C@H]2[C@H](O)c1cc(N2CCSCC2)nc2ccc(OC)cc21 ZINC000045323724 563130799 /nfs/dbraw/zinc/13/07/99/563130799.db2.gz HNRHYRQXZSPTGO-FYSHCQJKSA-N 1 0 427.614 3.950 1 0 IHAFRO COc1cccc(CN(CC[NH+](C)C)C(=O)c2nc3ccc(-c4cn[nH]c4)cc3s2)c1 ZINC000049034075 563136012 /nfs/dbraw/zinc/13/60/12/563136012.db2.gz OMVMGDVRMSCTFN-UHFFFAOYSA-N 1 0 435.553 3.899 1 0 IHAFRO CNC(=O)Cn1c2ccccc2n(C2CC[NH+]([C@H]3CCC(C)(C)CC3(C)C)CC2)c1=O ZINC000049112054 563138310 /nfs/dbraw/zinc/13/83/10/563138310.db2.gz VDOBZFFHOXPQEY-NRFANRHFSA-N 1 0 426.605 3.791 1 0 IHAFRO Cc1cccn2c(C[NH2+][C@@H]3CCCC[C@H]3c3ccccc3)c(C(=O)N3CCOCC3)nc12 ZINC000055036479 563142212 /nfs/dbraw/zinc/14/22/12/563142212.db2.gz FYQKYHDWTFLVLN-FCHUYYIVSA-N 1 0 432.568 3.931 3 0 IHAFRO C[C@@H]1CN(C(=O)c2cn3c4c2cccc4OC[C@H]3C2CCCCC2)C[C@H](C)[N@H+]1CCO ZINC000058498998 563143610 /nfs/dbraw/zinc/14/36/10/563143610.db2.gz BDWNJRSRLYRENU-SVMVAKDDSA-N 1 0 425.573 3.682 1 0 IHAFRO Cc1nc2nc(C(=O)NCc3ccco3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058604085 563145790 /nfs/dbraw/zinc/14/57/90/563145790.db2.gz LIYWUYXZEMBQEH-UHFFFAOYSA-N 1 0 430.295 3.993 1 0 IHAFRO CC(C)C[C@H]1CNC(=O)C(=O)N1CC1CC[NH+](CCc2ccc(-c3ccccc3)cc2)CC1 ZINC000061936102 563150859 /nfs/dbraw/zinc/15/08/59/563150859.db2.gz LYVMLRDLEUMCHE-SANMLTNESA-N 1 0 447.623 3.981 3 0 IHAFRO c1cc2ccc([C@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)cc2[nH]1 ZINC000062225170 563152165 /nfs/dbraw/zinc/15/21/65/563152165.db2.gz LJJCOZVFFNQCNF-RUZDIDTESA-N 1 0 441.583 3.852 1 0 IHAFRO CCOc1ccc([C@@H](c2nnnn2Cc2ccccc2)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000062225088 563152213 /nfs/dbraw/zinc/15/22/13/563152213.db2.gz UOQMGXSTRBOUDI-VWLOTQADSA-N 1 0 446.599 3.770 1 0 IHAFRO c1ncc(-c2cc3cnc(Nc4ccc(CN5CC[NH2+]CC5)cn4)nc3n2C2CCCC2)o1 ZINC000068201483 563161235 /nfs/dbraw/zinc/16/12/35/563161235.db2.gz OGLNGEVLSGWBEB-UHFFFAOYSA-N 1 0 444.543 3.745 1 0 IHAFRO Cc1c2n(c3c1C(=O)CC(C)(C)C3)-c1ccc(C(N)=O)c(c1)N[C@@H](C)[C@H](C)C[N@H+](C)CC2 ZINC000072175713 563165519 /nfs/dbraw/zinc/16/55/19/563165519.db2.gz UYHYKUQARKBKHF-WBVHZDCISA-N 1 0 436.600 3.964 1 0 IHAFRO Cc1cc(CC[NH+]2CCN(C)CC2)ccc1Nc1nccc(-c2c[nH]c3ncccc23)n1 ZINC000072179219 563166462 /nfs/dbraw/zinc/16/64/62/563166462.db2.gz RDPFIUMBFZTZQH-UHFFFAOYSA-N 1 0 427.556 3.862 1 0 IHAFRO [NH3+][C@@H]1C[C@H]1c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 ZINC000072317585 563168474 /nfs/dbraw/zinc/16/84/74/563168474.db2.gz HDVDLEPVLVTECB-VXNXHJTFSA-N 1 0 429.520 3.977 1 0 IHAFRO C=Cc1ccc(C(=O)O[C@@H]2C[N@@H+]3Cc4cc5c(cc4[C@]24C=C[C@@H](OC)C[C@H]34)OCO5)cc1 ZINC000084741258 563179122 /nfs/dbraw/zinc/17/91/22/563179122.db2.gz YWRUKRHJCWIMMW-XVZHEKKHSA-N 1 0 431.488 3.694 1 0 IHAFRO [NH3+][C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccccc1Cl ZINC000088261157 563180380 /nfs/dbraw/zinc/18/03/80/563180380.db2.gz ZBOFPUGFDSPMNK-GGAORHGYSA-N 1 0 449.016 3.648 1 0 IHAFRO COc1cc2cc(C(=O)OCC3CC[NH+](Cc4ccccc4)CC3)c(=O)oc2cc1OC ZINC000095598057 563191987 /nfs/dbraw/zinc/19/19/87/563191987.db2.gz PUJKZFISJDXMJD-UHFFFAOYSA-N 1 0 437.492 3.879 1 0 IHAFRO COc1ccc2c(c1)CC[C@]2(Cc1ccc(C(F)(F)F)nc1)c1cn(CCCO)c(N)[nH+]1 ZINC000096168405 563195302 /nfs/dbraw/zinc/19/53/02/563195302.db2.gz FNZBCPXUDIYPTM-JOCHJYFZSA-N 1 0 446.473 3.745 1 0 IHAFRO CCC[N@H+](CCN1CCN(c2ccccc2OC)CC1)[C@@H]1CCc2cc3nc[nH]c3cc2C1 ZINC000096923986 563198050 /nfs/dbraw/zinc/19/80/50/563198050.db2.gz FCNHONVEQFJWFS-HSZRJFAPSA-N 1 0 447.627 3.963 1 0 IHAFRO COc1ccc(CN(Cc2cc3ccccc3nc2OC)C[C@@H](O)C[NH+]2CCCC2)cc1 ZINC000096939094 563199991 /nfs/dbraw/zinc/19/99/91/563199991.db2.gz HWBREBJMJGRVFS-QHCPKHFHSA-N 1 0 435.568 3.711 1 0 IHAFRO C[C@@H]1CC[C@@H]2[N@H+](C1)C[C@@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000085490224 291372724 /nfs/dbraw/zinc/37/27/24/291372724.db2.gz IQDIERHFZVCNRZ-NQXKOBLOSA-N 1 0 429.645 3.886 1 0 biogenic,in-vitro IHAFRO COc1cccc2c1cc(C(=O)NCCc1ccc(O)cc1)n2Cc1cccc(C(N)=[NH2+])c1 ZINC000003815851 562938597 /nfs/dbraw/zinc/93/85/97/562938597.db2.gz XDQPYGTXENDOLI-UHFFFAOYSA-N 1 0 442.519 3.660 1 0 IHAFRO COc1cccc(CNC(=O)c2cc3c(cccc3O)n2Cc2cccc(C(N)=[NH2+])c2)c1 ZINC000003815849 562938616 /nfs/dbraw/zinc/93/86/16/562938616.db2.gz KFNZTJQJAFKCIV-UHFFFAOYSA-N 1 0 428.492 3.618 1 0 IHAFRO CC[C@@H](C)[N@H+](C)Cc1cccc(C2(O)CCN(S(=O)(=O)c3ccc(F)cc3)CC2)c1 ZINC000004104226 562942007 /nfs/dbraw/zinc/94/20/07/562942007.db2.gz RJKBUEKLODYESO-GOSISDBHSA-N 1 0 434.577 3.728 3 0 IHAFRO CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCC2(C[C@@H]1[NH+]1CCCC1)OCCO2 ZINC000013456661 562987716 /nfs/dbraw/zinc/98/77/16/562987716.db2.gz NFIYELFTWUFXOM-OALUTQOASA-N 1 0 427.372 3.754 1 0 IHAFRO Cc1cn(C/C=C\C[NH2+]C(c2ccccc2)(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O ZINC000013538426 562992641 /nfs/dbraw/zinc/99/26/41/562992641.db2.gz SDXCTQZUJCBSEC-QXMHVHEDSA-N 1 0 437.543 3.983 1 0 IHAFRO COc1ccc2c(c1)CCC[C@@H]2NC(=O)CCC[NH+]1CCN(c2ccccc2OC)CC1 ZINC000013586511 562995313 /nfs/dbraw/zinc/99/53/13/562995313.db2.gz ODESIYLAWVFSCP-QHCPKHFHSA-N 1 0 437.584 3.800 1 0 IHAFRO O[C@@H]1Cc2ccccc2C[C@H]1[NH+]1CCC(c2ccc(I)cc2)CC1 ZINC000013604385 562997049 /nfs/dbraw/zinc/99/70/49/562997049.db2.gz FDIYSOBTQZCZBV-NHCUHLMSSA-N 1 0 433.333 3.999 1 0 IHAFRO COc1ccc([C@H]2Cc3c(Cl)cccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013650812 562999077 /nfs/dbraw/zinc/99/90/77/562999077.db2.gz AOBXUPYKBAJUGA-XMSQKQJNSA-N 1 0 430.932 3.515 1 0 IHAFRO CC(=[NH2+])N1CC[C@H](Oc2ccc([C@@H](Cc3cc4ccc(C(N)=[NH2+])cc4o3)C(=O)[O-])cc2)C1 ZINC000013735942 563002321 /nfs/dbraw/zinc/00/23/21/563002321.db2.gz VWKPFIHYZFRMKQ-PZJWPPBQSA-N 1 0 434.496 3.578 1 0 IHAFRO O=C(NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1)c1[nH]nc2ccccc21 ZINC000013760432 563004939 /nfs/dbraw/zinc/00/49/39/563004939.db2.gz FHVURUHIMBFDDS-UHFFFAOYSA-N 1 0 434.569 3.505 1 0 IHAFRO CCCN1c2ccccc2C([C@H]2CCCC[NH2+]2)=N[C@@H](NC(=O)Nc2cccc(C)c2)C1=O ZINC000013764001 563005504 /nfs/dbraw/zinc/00/55/04/563005504.db2.gz XJBDPLQRSBIOLA-OFNKIYASSA-N 1 0 433.556 3.831 1 0 IHAFRO [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCC1CCCCC1)C(c1ccccc1)c1ccccc1 ZINC000013779032 563006013 /nfs/dbraw/zinc/00/60/13/563006013.db2.gz TUWZVCKUYHWNBJ-UKILVPOCSA-N 1 0 433.596 3.833 1 0 IHAFRO O=C(N1CCC(C[NH2+]Cc2cccc(-n3cccn3)n2)CC1)C12CC3CC(CC(C3)C1)C2 ZINC000013782323 563006761 /nfs/dbraw/zinc/00/67/61/563006761.db2.gz YMUPRZJYALSPGS-UHFFFAOYSA-N 1 0 433.600 3.812 1 0 IHAFRO Cc1cccc2c1N(C(=O)N1C[C@@H](C)[N@H+](C)[C@@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 ZINC000013796043 563007361 /nfs/dbraw/zinc/00/73/61/563007361.db2.gz YNDVRGZDFJXNTK-CALCHBBNSA-N 1 0 439.560 3.600 1 0 IHAFRO Fc1ccc(CCN2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1 ZINC000022446243 563025631 /nfs/dbraw/zinc/02/56/31/563025631.db2.gz OIGIUWIAMJSRBS-UHFFFAOYSA-N 1 0 432.547 3.681 1 0 IHAFRO OC1(c2ccc3c(c2)OCO3)CCC([NH+]2CCN(Cc3ccc(F)c(F)c3)CC2)CC1 ZINC000022926678 563025954 /nfs/dbraw/zinc/02/59/54/563025954.db2.gz KSXCBOYTIWZAAG-UHFFFAOYSA-N 1 0 430.495 3.642 1 0 IHAFRO COc1ccc([C@@H]2Sc3c(F)cccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027734905 563046307 /nfs/dbraw/zinc/04/63/07/563046307.db2.gz KIJGKBAEJLZRTN-UXHICEINSA-N 1 0 432.517 3.508 1 0 IHAFRO COc1ccc(CC[NH2+]C[C@H](O)COc2cccc3c2[C@@H]2CCCCC[C@]32O)cc1OC ZINC000027880399 563047872 /nfs/dbraw/zinc/04/78/72/563047872.db2.gz DZPPRXOVUPKCCT-CUVVAGTFSA-N 1 0 441.568 3.525 1 0 IHAFRO COc1ccccc1N1CC[NH+](CC[C@@]2(C)OCCc3cc(OC)c(OC)cc32)CC1 ZINC000027889275 563047961 /nfs/dbraw/zinc/04/79/61/563047961.db2.gz ZYBAIWKLMLLPQJ-RUZDIDTESA-N 1 0 426.557 3.713 1 0 IHAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCc1c[nH]c3c1cccc3C)CC2 ZINC000028008572 563049593 /nfs/dbraw/zinc/04/95/93/563049593.db2.gz QMODJRPTSTXHRT-UHFFFAOYSA-N 1 0 449.595 3.985 1 0 IHAFRO [NH3+]CC1(O)CCN(Cc2cc(Br)ccc2OCc2ccc(Cl)cc2)CC1 ZINC000028822123 563065565 /nfs/dbraw/zinc/06/55/65/563065565.db2.gz SWFXUXPWVKGLTC-UHFFFAOYSA-N 1 0 439.781 3.967 1 0 IHAFRO CCOc1ccc(-c2nc3cc4c5c(cccc5C(=O)N(CC[NH+](C)C)C4=O)c3[nH]2)cc1 ZINC000028825859 563066290 /nfs/dbraw/zinc/06/62/90/563066290.db2.gz WESOPYSISLJTHT-UHFFFAOYSA-N 1 0 428.492 3.939 1 0 IHAFRO CN1CC[NH+](CCCN2N=C3/C(=C/c4ccccc4)COC[C@@H]3[C@@H]2c2ccccc2)CC1 ZINC000029306662 563077500 /nfs/dbraw/zinc/07/75/00/563077500.db2.gz NMJWDYVOSVBLEX-HSKFNCJTSA-N 1 0 430.596 3.767 1 0 IHAFRO Cc1cccc2c3c([nH]c21)[C@@H]1Oc2c4c(ccc2O)C[C@H]2[N@@H+](CC5CC5)CC[C@]41[C@@]2(O)C3 ZINC000029409604 563079821 /nfs/dbraw/zinc/07/98/21/563079821.db2.gz OTMXEXFNBBQFGE-BQRPEJFJSA-N 1 0 428.532 3.881 1 0 IHAFRO O=S(=O)(c1ccc(F)cc1F)n1ccc2ccc(N3CC[N@@H+]4CCCC[C@@H]4C3)cc21 ZINC000029462412 563080208 /nfs/dbraw/zinc/08/02/08/563080208.db2.gz NTWYASUGXMSTLR-LJQANCHMSA-N 1 0 431.508 3.831 1 0 IHAFRO C[N@H+](Cc1cccc(C(F)(F)F)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000034636445 563086674 /nfs/dbraw/zinc/08/66/74/563086674.db2.gz ISHJYWJLUSCDNG-IBGZPJMESA-N 1 0 426.389 3.595 1 0 IHAFRO C[NH+](C)CCN[C@H](C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccco1 ZINC000034804196 563087778 /nfs/dbraw/zinc/08/77/78/563087778.db2.gz HPLHOKOTNJQVJU-INIZCTEOSA-N 1 0 437.384 3.826 1 0 IHAFRO CC[N@H+](CCCc1c[nH]c2ccc(F)cc12)[C@@H]1COc2c(F)cc3c(c2C1)C(=O)NCC3 ZINC000034841996 563088275 /nfs/dbraw/zinc/08/82/75/563088275.db2.gz BNXCKNFYLODKCG-SFHVURJKSA-N 1 0 439.506 3.990 1 0 IHAFRO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1c1nc(-c2ccccc2)c[nH]1 ZINC000036216109 563092015 /nfs/dbraw/zinc/09/20/15/563092015.db2.gz SWZLGDBFWBZXTL-ZCYQVOJMSA-N 1 0 438.531 3.978 1 0 IHAFRO CC[NH+](CC)Cc1ccc2c(c1)CC[C@@H](N1CCN(CCc3ccc(F)cc3)CC1=O)C2 ZINC000040834157 563107117 /nfs/dbraw/zinc/10/71/17/563107117.db2.gz XWZAXTGZXFCRFU-AREMUKBSSA-N 1 0 437.603 3.912 1 0 IHAFRO COCC[N@H+](C)CCc1ccc(-n2cc(-c3cccc(OC)c3)c3c2ncnc3N)cc1 ZINC000040899192 563110842 /nfs/dbraw/zinc/11/08/42/563110842.db2.gz FAMYHPWZEGLNRZ-UHFFFAOYSA-N 1 0 431.540 3.799 1 0 IHAFRO COc1cccc2c1S(=O)(=O)[C@@H](C)[C@H](c1ccc(OCCC[NH+]3CCCC3)cc1)O2 ZINC000043019946 563117078 /nfs/dbraw/zinc/11/70/78/563117078.db2.gz OEPQINMROZHEAJ-HTAPYJJXSA-N 1 0 431.554 3.856 1 0 IHAFRO COc1ccc2c(c1)S(=O)(=O)[C@H](C)[C@H](c1ccc(OCCC[NH+]3CCCC3)cc1)O2 ZINC000043119503 563118646 /nfs/dbraw/zinc/11/86/46/563118646.db2.gz YZSDHSPCNCYZKJ-UZUQRXQVSA-N 1 0 431.554 3.856 1 0 IHAFRO CNC(=O)[C@H]1Cc2c3cc(Cl)ccc3[nH]c2C2(CC[NH+](CCc3ccccc3)CC2)N1 ZINC000045186665 563122825 /nfs/dbraw/zinc/12/28/25/563122825.db2.gz DXOJASMOJGADFO-JOCHJYFZSA-N 1 0 436.987 3.615 1 0 IHAFRO CCOc1ccccc1O[C@H](c1ccc(I)cc1)[C@@H]1C[NH2+]CCO1 ZINC000045505873 563134817 /nfs/dbraw/zinc/13/48/17/563134817.db2.gz RVASAZVCHKJYMY-RBUKOAKNSA-N 1 0 439.293 3.798 1 0 IHAFRO O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn32)cc1)N1CCC[C@H]1C[NH+]1CCCC1 ZINC000058583038 563145133 /nfs/dbraw/zinc/14/51/33/563145133.db2.gz BDKNLPOMCCBPEW-QFIPXVFZSA-N 1 0 444.583 3.919 1 0 IHAFRO COc1ccc(C[N@H+](C)CCCn2cnc(C(=O)Nc3ccc(C)c(C)c3)n2)cc1OC ZINC000061936031 563150830 /nfs/dbraw/zinc/15/08/30/563150830.db2.gz GPODDIPBPSNKPV-UHFFFAOYSA-N 1 0 437.544 3.687 3 0 IHAFRO CC(C)c1[nH]nc(Cl)c1-c1ccnc(Nc2ccc(CN3CC[NH2+][C@@H](C)C3)cn2)n1 ZINC000064503938 563153950 /nfs/dbraw/zinc/15/39/50/563153950.db2.gz VTBMIJKQBFVILM-AWEZNQCLSA-N 1 0 426.956 3.576 1 0 IHAFRO COC(=O)[C@H]1CCN(C(=O)Cc2c(C)nc(CC(C)C)c(C[NH3+])c2-c2ccc(C)cc2)C1 ZINC000066157047 563159713 /nfs/dbraw/zinc/15/97/13/563159713.db2.gz HGWRKAAYAKQXGO-FQEVSTJZSA-N 1 0 437.584 3.587 1 0 IHAFRO O=C(Nc1ccc(OCCCCN2CC[NH2+]CC2)cc1)NC12CC3CC(CC(C3)C1)C2 ZINC000066264089 563161020 /nfs/dbraw/zinc/16/10/20/563161020.db2.gz IYQNEESZSOXDHM-UHFFFAOYSA-N 1 0 426.605 3.841 1 0 IHAFRO CC1(C)C[C@@]2(CCC[N@@H+](C3CCN(C(=O)c4c(N)sc5ccccc54)CC3)C2)C(=O)O1 ZINC000073139708 563168885 /nfs/dbraw/zinc/16/88/85/563168885.db2.gz UMEWLRYFBAISSB-XMMPIXPASA-N 1 0 441.597 3.896 1 0 IHAFRO CC1(C)C[C@]2(CCC[N@@H+](C3CCN(C(=O)c4c(N)sc5ccccc54)CC3)C2)C(=O)O1 ZINC000073139711 563168898 /nfs/dbraw/zinc/16/88/98/563168898.db2.gz UMEWLRYFBAISSB-DEOSSOPVSA-N 1 0 441.597 3.896 1 0 IHAFRO Cc1cccc(O)c1Nc1nc2ccc(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2cncc12 ZINC000073198446 563169983 /nfs/dbraw/zinc/16/99/83/563169983.db2.gz HRZLWHGHUZJYPX-RMKNXTFCSA-N 1 0 430.512 3.721 1 0 IHAFRO O=C(OCCF)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1cccc(/C=C/I)c1)[NH2+]2 ZINC000073388454 563172709 /nfs/dbraw/zinc/17/27/09/563172709.db2.gz MBCIBUXZJAIISR-UEBMMIFQSA-N 1 0 429.273 3.829 1 0 IHAFRO CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)c(F)c3)n2CCN1C(=O)C[NH3+] ZINC000084690502 563176452 /nfs/dbraw/zinc/17/64/52/563176452.db2.gz ROGAYXJGTZEBOA-UHFFFAOYSA-N 1 0 429.446 3.747 1 0 IHAFRO [NH3+][C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(F)c1 ZINC000088260915 563180250 /nfs/dbraw/zinc/18/02/50/563180250.db2.gz OLGIDFUWOQKOEG-BJKOFHAPSA-N 1 0 430.589 3.688 1 0 IHAFRO COc1ccc(S(=O)(=O)n2cc(C)c3cc(F)ccc32)cc1NC1CC[NH+](C)CC1 ZINC000095575241 563185605 /nfs/dbraw/zinc/18/56/05/563185605.db2.gz LYRRRUVFXGJDFF-UHFFFAOYSA-N 1 0 431.533 3.841 1 0 IHAFRO CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Cn2nc(CC(C)(C)C)cc21 ZINC000095575582 563185731 /nfs/dbraw/zinc/18/57/31/563185731.db2.gz YYAXFDUSWODWGA-WPFOTENUSA-N 1 0 440.632 3.641 1 0 IHAFRO C=Cc1ccc(C(=O)O[C@H]2C=C3CC[N@@H+](C)[C@H]3[C@@H]3c4cc5c(cc4C(=O)O[C@H]23)OCO5)cc1 ZINC000096909152 563197729 /nfs/dbraw/zinc/19/77/29/563197729.db2.gz SUKAISXKWGOQBJ-CJRSTVEYSA-N 1 0 445.471 3.551 1 0 IHAFRO CCC[N@H+](CCN1CCN(c2ccccc2OC)CC1)[C@H]1CCc2cc3nc[nH]c3cc2C1 ZINC000096923987 563197990 /nfs/dbraw/zinc/19/79/90/563197990.db2.gz FCNHONVEQFJWFS-QHCPKHFHSA-N 1 0 447.627 3.963 1 0 IHAFRO COc1ccc([C@@H]2Cc3c(Cl)cccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450547 562987173 /nfs/dbraw/zinc/98/71/73/562987173.db2.gz AOBXUPYKBAJUGA-PGRDOPGGSA-N 1 0 430.932 3.515 1 0 IHAFRO COc1ccc(C(=O)N[C@@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2ccccc2C)cc1 ZINC000013534810 562992376 /nfs/dbraw/zinc/99/23/76/562992376.db2.gz BZWSIRYICKHALL-XMMPIXPASA-N 1 0 437.584 3.711 1 0 IHAFRO CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC[NH+](C)C)CCCC3)C(=O)N2 ZINC000013588467 562995994 /nfs/dbraw/zinc/99/59/94/562995994.db2.gz VTMJLOMESRVYBL-HKWRFOASSA-N 1 0 441.597 3.674 1 0 IHAFRO COc1ccc([C@@H]2Cc3c(Cl)cccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000013650813 562999049 /nfs/dbraw/zinc/99/90/49/562999049.db2.gz AOBXUPYKBAJUGA-AVRDEDQJSA-N 1 0 430.932 3.515 1 0 IHAFRO OC(CCC[NH+]1CCN(c2ncc(F)cn2)CC1)(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000013730918 563001809 /nfs/dbraw/zinc/00/18/09/563001809.db2.gz PEBXNNOYEDSSON-UHFFFAOYSA-N 1 0 442.485 3.732 1 0 IHAFRO Cc1nn(CCCC[NH+]2CCN(c3nsc4ccccc43)CC2)c(=O)c2ccccc12 ZINC000013738134 563002785 /nfs/dbraw/zinc/00/27/85/563002785.db2.gz MVSWAPHZZRDVCH-UHFFFAOYSA-N 1 0 433.581 3.917 1 0 IHAFRO O=C(c1ccc(F)c(Cl)c1)N1CCC(C[NH2+]Cc2cccc(-n3cccn3)n2)CC1 ZINC000013782335 563006821 /nfs/dbraw/zinc/00/68/21/563006821.db2.gz RGEBYWBBEQTXJC-UHFFFAOYSA-N 1 0 427.911 3.702 1 0 IHAFRO COc1ccc2c(c1)CC[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]21 ZINC000013807850 563008716 /nfs/dbraw/zinc/00/87/16/563008716.db2.gz SMGPPOYWLBSXLR-OXJNMPFZSA-N 1 0 447.560 3.575 1 0 IHAFRO COc1cc2c(cc1OC)[C@H](COCC[NH+]1CCN(c3ccc(F)cc3)CC1)OCCC2 ZINC000026003278 563028265 /nfs/dbraw/zinc/02/82/65/563028265.db2.gz XGCVXDUYQSPYGY-VWLOTQADSA-N 1 0 444.547 3.686 1 0 IHAFRO CC(=O)Nc1ccc(OC[C@H](O)C[NH2+][C@@H](C)CCCCC(=O)Nc2ccc(C)cc2)cc1 ZINC000026289821 563030906 /nfs/dbraw/zinc/03/09/06/563030906.db2.gz MHHCJOYFYLUHFU-WMZHIEFXSA-N 1 0 441.572 3.870 1 0 IHAFRO O=C1SC2(CCCC2)C(=O)N1CCCC[NH+]1CCN(c2noc3ccccc32)CC1 ZINC000027187149 563040182 /nfs/dbraw/zinc/04/01/82/563040182.db2.gz ACFQQGWJDCVCLT-UHFFFAOYSA-N 1 0 428.558 3.738 1 0 IHAFRO COc1ccccc1N1CC[NH+](CC[C@@H]2OCCCc3cc(OC)c(OC)cc32)CC1 ZINC000027730652 563046052 /nfs/dbraw/zinc/04/60/52/563046052.db2.gz BWDQPBYAJZQXEG-QFIPXVFZSA-N 1 0 426.557 3.929 1 0 IHAFRO C[C@@H]1C(=O)N(C2CCC([NH+]3CCN(c4cccc(C(F)(F)F)c4)CC3)CC2)C(=O)[C@H]1C ZINC000028876331 563067625 /nfs/dbraw/zinc/06/76/25/563067625.db2.gz CSFHFKZZZJQWHN-XYCLOBBJSA-N 1 0 437.506 3.780 1 0 IHAFRO Cc1cccc(CN2C(=O)c3ccc(C(=O)NCCC[N@H+]4CCCC[C@H]4C)cc3C2=O)c1 ZINC000028884608 563067923 /nfs/dbraw/zinc/06/79/23/563067923.db2.gz PECITESBLGQWFT-LJQANCHMSA-N 1 0 433.552 3.786 1 0 IHAFRO c1nc2ccccn2c1[C@@H]1C[N@@H+]2CCC[C@@H]2c2cc(OCCCN3CCOCC3)ccc21 ZINC000028903575 563069192 /nfs/dbraw/zinc/06/91/92/563069192.db2.gz ZQTMZQQRQHGNJG-DNQXCXABSA-N 1 0 432.568 3.718 1 0 IHAFRO CC[NH+](CC)C[C@@H]1CCCCN1CCC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029410255 563079792 /nfs/dbraw/zinc/07/97/92/563079792.db2.gz PUSTYBALGDQEMM-IBGZPJMESA-N 1 0 435.572 3.898 1 0 IHAFRO CC[NH+](CC)C[C@@H]1CCCCN1CC(=O)N1c2ccc(C)cc2C(=O)Nc2cccnc21 ZINC000029415178 563080014 /nfs/dbraw/zinc/08/00/14/563080014.db2.gz BBXUFVFKSJHXJC-IBGZPJMESA-N 1 0 435.572 3.817 1 0 IHAFRO CCOC(=O)C1=C(COCC[NH2+]C)NC(C)=C(C(=O)OC)[C@H]1c1c(F)cccc1Cl ZINC000029461870 563080099 /nfs/dbraw/zinc/08/00/99/563080099.db2.gz YAYAAECHURSZJR-PMIVHWTLSA-N 1 0 440.899 3.506 1 0 IHAFRO Cc1noc2c1c(=O)n(CCC[NH+]1CCN(c3ccc(F)cc3)CC1)nc2-c1ccccc1 ZINC000035080214 563089352 /nfs/dbraw/zinc/08/93/52/563089352.db2.gz RPKDJVMFXMFCMV-UHFFFAOYSA-N 1 0 447.514 3.711 1 0 IHAFRO C[NH2+][C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1 ZINC000035861372 563090192 /nfs/dbraw/zinc/09/01/92/563090192.db2.gz DAVBMFYLYDYHHC-HXUWFJFHSA-N 1 0 431.927 3.899 1 0 IHAFRO c1ccc2c(c1)c1c(n2CCc2nnnn2CC[NH+]2CCCC2)-c2ccccc2OCC1 ZINC000040411890 563101816 /nfs/dbraw/zinc/10/18/16/563101816.db2.gz CTVCDTUHIYCSSM-UHFFFAOYSA-N 1 0 428.540 3.568 1 0 IHAFRO CCCCCCO[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5 ZINC000040862334 563108269 /nfs/dbraw/zinc/10/82/69/563108269.db2.gz OLPAUBHHWFZFDN-UYWPOZDSSA-N 1 0 427.585 3.922 1 0 IHAFRO Cc1ccc2c(cc(F)cc2N2CC[N@H+](CCc3cccc4c3OCC(=O)N4C)[C@H](C)C2)n1 ZINC000040892226 563109987 /nfs/dbraw/zinc/10/99/87/563109987.db2.gz INSXYAKGDZOZMK-GOSISDBHSA-N 1 0 448.542 3.791 1 0 IHAFRO Cc1ccccc1[C@@H]1CC(=O)N(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)C1=O ZINC000040949271 563113675 /nfs/dbraw/zinc/11/36/75/563113675.db2.gz VWIQZGAVBPGLRS-QFIPXVFZSA-N 1 0 425.960 3.703 1 0 IHAFRO O=C(Cc1ccccc1)Nc1ccccc1-c1cn2c(CN3CC[NH2+]CC3)csc2n1 ZINC000040949780 563113758 /nfs/dbraw/zinc/11/37/58/563113758.db2.gz YOUWCQRHYWCNRK-UHFFFAOYSA-N 1 0 431.565 3.649 1 0 IHAFRO CCCC(=O)N1CC[NH+]([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 ZINC000040953253 563114297 /nfs/dbraw/zinc/11/42/97/563114297.db2.gz KUONZJIOVTTYDV-QATZYRQISA-N 1 0 446.676 3.674 1 0 IHAFRO COc1cccc2c1O[C@@H](c1ccc(OCCC[NH+]3CCCC3)cc1)[C@@H](C)S2(=O)=O ZINC000043009041 563116371 /nfs/dbraw/zinc/11/63/71/563116371.db2.gz CHCVZZOPCAVWNV-VGOFRKELSA-N 1 0 431.554 3.856 1 0 IHAFRO Cn1cc(-c2ccc3c(c2)[nH]c2c3c(N[C@H](C3CC3)C(F)(F)F)[nH+]cc2C(N)=O)cn1 ZINC000043205752 563119603 /nfs/dbraw/zinc/11/96/03/563119603.db2.gz KFXMLXYIPRAORY-GOSISDBHSA-N 1 0 428.418 3.968 1 0 IHAFRO O=c1cc(NCCC[NH2+]Cc2cccc(I)c2)[nH]c2ccccc12 ZINC000045187510 563122913 /nfs/dbraw/zinc/12/29/13/563122913.db2.gz RONDBOINSPCYEW-UHFFFAOYSA-N 1 0 433.293 3.725 1 0 IHAFRO C[NH2+]CCNC(=O)[C@@H]1Cc2c3cccc(C)c3[nH]c2[C@H](c2ccc(Cl)c(Cl)c2)N1 ZINC000045189546 563123264 /nfs/dbraw/zinc/12/32/64/563123264.db2.gz CSPDXERJCHGZEB-ICSRJNTNSA-N 1 0 431.367 3.722 1 0 IHAFRO C[NH2+][C@@H](C)C(=O)Nc1nc2c(s1)CCCC[C@H]2C(=O)N[C@H]1CCCc2ccccc21 ZINC000045334386 563131043 /nfs/dbraw/zinc/13/10/43/563131043.db2.gz IVKFBGNLUYZKLZ-QGTPRVQTSA-N 1 0 426.586 3.693 1 0 IHAFRO O=C(CC[NH+]1CCCC1)Nc1ccc2nc3n(c(=O)c2c1)CCc1c2ccccc2[nH]c1-3 ZINC000049087492 563137968 /nfs/dbraw/zinc/13/79/68/563137968.db2.gz QEZVUWPDYKSHCV-UHFFFAOYSA-N 1 0 427.508 3.525 1 0 in-vivo IHAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)C)c2)CC1 ZINC000060327399 563146985 /nfs/dbraw/zinc/14/69/85/563146985.db2.gz PJNDAZQEJOLDIW-XZOQPEGZSA-N 1 0 430.539 3.949 1 0 IHAFRO CC(C)c1[nH]nc(Cl)c1-c1ccnc(Nc2ccc(N3C[C@@H](C)[NH2+][C@@H](C)C3)cn2)n1 ZINC000064503928 563153963 /nfs/dbraw/zinc/15/39/63/563153963.db2.gz RRMMUFLOCMXAIP-OKILXGFUSA-N 1 0 426.956 3.969 1 0 IHAFRO O=C(c1c(Cc2cccc(F)c2F)n(-c2ccccc2)c2cccnc21)N1CC[NH2+]CC1 ZINC000072184182 563167745 /nfs/dbraw/zinc/16/77/45/563167745.db2.gz HTLIAMARUGLDNT-UHFFFAOYSA-N 1 0 432.474 3.940 1 0 IHAFRO FCC[NH+]1CCC(CNc2ccc3nnn(-c4cccc(OC(F)(F)F)c4)c3n2)CC1 ZINC000073277349 563171642 /nfs/dbraw/zinc/17/16/42/563171642.db2.gz STOGNJXNTQBNEP-UHFFFAOYSA-N 1 0 438.429 3.808 1 0 IHAFRO Nc1ncc(-c2cnn(C3CC[NH2+]CC3)c2)cc1-c1nc2ccc(-c3cc[nH]n3)cc2o1 ZINC000084652257 563174909 /nfs/dbraw/zinc/17/49/09/563174909.db2.gz QFIOHNYLDFEJQU-UHFFFAOYSA-N 1 0 426.484 3.650 1 0 IHAFRO C[NH+](C)C1CCN(c2ccc3[nH]c(C(=O)c4ccnc(-c5cccnc5)c4)nc3c2)CC1 ZINC000084672343 563175610 /nfs/dbraw/zinc/17/56/10/563175610.db2.gz HZMPMQTVDNMJCS-UHFFFAOYSA-N 1 0 426.524 3.781 1 0 IHAFRO CCC[N@H+](CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@H]1CCc2nc(N)sc2C1 ZINC000095572455 563184741 /nfs/dbraw/zinc/18/47/41/563184741.db2.gz YQJXEYCSOAXZLM-FQEVSTJZSA-N 1 0 438.645 3.598 1 0 IHAFRO F[C@@H]1C[NH2+]CC[C@H]1Oc1cccc2ccc(-c3nnc4ccc(Br)cn43)nc21 ZINC000096175047 563196164 /nfs/dbraw/zinc/19/61/64/563196164.db2.gz GFKGJYLACPSTJU-GDBMZVCRSA-N 1 0 442.292 3.786 1 0 IHAFRO C[C@@H]1CC[C@H]2[N@H+](C1)C[C@@H]1[C@H]3C[C@H]4[C@@H](CC(=O)[C@@H]5C[C@@H](O)CC[C@@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000095098765 291372885 /nfs/dbraw/zinc/37/28/85/291372885.db2.gz IQDIERHFZVCNRZ-FPVCUWMVSA-N 1 0 429.645 3.886 1 0 biogenic,in-vitro IHAFRO C[C@H]1CC[C@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000070454033 291373061 /nfs/dbraw/zinc/37/30/61/291373061.db2.gz IQDIERHFZVCNRZ-MEYDDXOOSA-N 1 0 429.645 3.886 1 0 biogenic,in-vitro IHAFRO CCN1c2cc(CC[NH+]3CCN(c4cccc5nc(C)ccc54)CC3)ccc2OCC1=O ZINC000003959331 535785082 /nfs/dbraw/zinc/78/50/82/535785082.db2.gz HFPMFXUJDFZECD-UHFFFAOYSA-N 1 0 430.552 3.653 1 0 IHAFRO CC[NH+](CC)CCNC(=O)c1cc2cc(NC(=O)c3cc4cc(N)ccc4[nH]3)ccc2[nH]1 ZINC000001861200 562925098 /nfs/dbraw/zinc/92/50/98/562925098.db2.gz GWJAQCRMEGDZPA-UHFFFAOYSA-N 1 0 432.528 3.555 1 0 IHAFRO COc1ccc(CCNC(=O)c2cnn(-c3cccc(C)c3)c2C2CC[NH2+]CC2)cc1OC ZINC000008595047 562953276 /nfs/dbraw/zinc/95/32/76/562953276.db2.gz GZMFQPJGCTVDJA-UHFFFAOYSA-N 1 0 448.567 3.637 1 0 IHAFRO Cn1cc(C2=C(c3cn(CCCCC(N)=[NH2+])c4ccccc34)C(=O)NC2=O)c2ccccc21 ZINC000013451613 562987440 /nfs/dbraw/zinc/98/74/40/562987440.db2.gz XIFBOSNPWOEMFB-UHFFFAOYSA-N 1 0 439.519 3.806 1 0 IHAFRO O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCCN1CCC([NH+]2CCCCC2)CC1 ZINC000013644886 562998660 /nfs/dbraw/zinc/99/86/60/562998660.db2.gz JNYGGMNIHMIHGW-UHFFFAOYSA-N 1 0 449.603 3.594 1 0 IHAFRO Cc1ccccc1CNC(=O)[C@@H]1CCCN1C(=O)[C@H]([NH3+])C(c1ccccc1)c1ccccc1 ZINC000013779047 563006114 /nfs/dbraw/zinc/00/61/14/563006114.db2.gz HLVAOWTYCSGYKJ-AZGAKELHSA-N 1 0 441.575 3.762 1 0 IHAFRO COCN1CN(c2ccccc2)C2(CC[NH+]([C@@H]3CCc4cccc(Cl)c4C3)CC2)C1=O ZINC000013806876 563008513 /nfs/dbraw/zinc/00/85/13/563008513.db2.gz ZEJXBBLSIGQZQJ-OAQYLSRUSA-N 1 0 439.987 3.942 1 0 IHAFRO Cn1cc(C2=C(c3c4ccccc4n4c3CC[C@H](CC[NH3+])C4)C(=O)NC2=O)c2ccccc21 ZINC000013861110 563012642 /nfs/dbraw/zinc/01/26/42/563012642.db2.gz VPGBMUFQHVRQOP-MRXNPFEDSA-N 1 0 438.531 3.611 1 0 IHAFRO COc1ccc([C@H]2[C@H](C(=O)NCC[NH+](C)C)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000020104117 563023601 /nfs/dbraw/zinc/02/36/01/563023601.db2.gz UWUUTKKGLWWIFR-RPBOFIJWSA-N 1 0 449.595 3.986 1 0 IHAFRO Cc1ccc(Cn2c(C)c(-c3ccccc3F)c(=O)n(C[C@H]([NH3+])c3ccccc3)c2=O)o1 ZINC000026378558 563031258 /nfs/dbraw/zinc/03/12/58/563031258.db2.gz KIKWDWBNQMJUNT-QFIPXVFZSA-N 1 0 433.483 3.774 1 0 IHAFRO C[C@H](CCc1ccc2c(c1)OCO2)[NH2+]C[C@H](O)c1ccc(O)c(C(=O)NCC(C)(C)C)c1 ZINC000026982143 563038525 /nfs/dbraw/zinc/03/85/25/563038525.db2.gz HPHCNCWHKYFUKD-IERDGZPVSA-N 1 0 442.556 3.541 1 0 IHAFRO COc1ccccc1NC(=O)NC[C@H](c1ccc(C(F)(F)F)cc1)N1CC[NH+](C)CC1 ZINC000028523650 563056298 /nfs/dbraw/zinc/05/62/98/563056298.db2.gz ZEKFQPATDFGTGI-LJQANCHMSA-N 1 0 436.478 3.824 1 0 IHAFRO O=C(NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NC1CCC1 ZINC000028526688 563056943 /nfs/dbraw/zinc/05/69/43/563056943.db2.gz PPOFTYLSRJJIIU-UHFFFAOYSA-N 1 0 442.947 3.823 1 0 IHAFRO O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCC[N@@H+](C2CCCCC2)CC1 ZINC000028569606 563058919 /nfs/dbraw/zinc/05/89/19/563058919.db2.gz XLTUDYWAYYSSJP-UHFFFAOYSA-N 1 0 444.579 3.995 1 0 IHAFRO COc1ccc(N2C(=O)c3c4ccccc4n(C)c3[C@@H]2O)cc1OCC[NH+]1CCC(C)CC1 ZINC000028818848 563065072 /nfs/dbraw/zinc/06/50/72/563065072.db2.gz AKJANOFIDXVZOZ-SANMLTNESA-N 1 0 449.551 3.949 1 0 IHAFRO C[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccccc3)c(NCc3ccccc3)c2)CC1 ZINC000028955828 563070243 /nfs/dbraw/zinc/07/02/43/563070243.db2.gz ADICJNUDACADIN-UHFFFAOYSA-N 1 0 436.581 3.851 1 0 IHAFRO O=[S@](Cc1cccc(Cl)c1Cl)c1nc2cc(F)c(N3CC[NH2+]CC3)cc2[nH]1 ZINC000029050610 563073056 /nfs/dbraw/zinc/07/30/56/563073056.db2.gz QBNVWZWYXWKTOS-MHZLTWQESA-N 1 0 427.332 3.726 1 0 IHAFRO CC[NH+](CC)C[C@H]1CCCCN1CC(=O)N1c2ccc(C)cc2C(=O)Nc2cccnc21 ZINC000029415181 563079997 /nfs/dbraw/zinc/07/99/97/563079997.db2.gz BBXUFVFKSJHXJC-LJQANCHMSA-N 1 0 435.572 3.817 1 0 IHAFRO O=C(CN1CCCC[C@@H]1C[NH+]1CCCCC1)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029416670 563080085 /nfs/dbraw/zinc/08/00/85/563080085.db2.gz CYFPJXMZQJRQQU-LJQANCHMSA-N 1 0 433.556 3.652 1 0 IHAFRO CCN(CC)C(=O)Cn1cc2[nH]c(C)c(C[NH3+])c(-c3ccc(Cl)cc3Cl)c-2c1=O ZINC000034805181 563087883 /nfs/dbraw/zinc/08/78/83/563087883.db2.gz CIBRWLRGRGMMMC-UHFFFAOYSA-N 1 0 435.355 3.647 1 0 IHAFRO Cc1nc(N2CCC([NH3+])CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 ZINC000035801013 563089925 /nfs/dbraw/zinc/08/99/25/563089925.db2.gz SMFQUUUKVWCGTO-UHFFFAOYSA-N 1 0 425.920 3.537 1 0 IHAFRO O=C(COc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(CN3CC[NH2+]CC3)ccc2c1 ZINC000036351928 563093491 /nfs/dbraw/zinc/09/34/91/563093491.db2.gz OPXXNROYPUXCTG-UHFFFAOYSA-N 1 0 444.457 3.676 1 0 IHAFRO C[NH+](C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1COc2ccc(Cl)cc2C1 ZINC000040420506 563102153 /nfs/dbraw/zinc/10/21/53/563102153.db2.gz AYNMCJOEQAZMQI-QGZVFWFLSA-N 1 0 440.931 3.860 1 0 IHAFRO CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2c(NC(=O)C[NH3+])cccn12 ZINC000040943620 563113648 /nfs/dbraw/zinc/11/36/48/563113648.db2.gz FYBDDPXJXCYJEM-UHFFFAOYSA-N 1 0 441.963 3.743 1 0 IHAFRO C[NH+]1CCN(c2cc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c2)CC1 ZINC000045260797 563127727 /nfs/dbraw/zinc/12/77/27/563127727.db2.gz IDSZLHFEKAUIOL-UHFFFAOYSA-N 1 0 436.515 3.640 1 0 IHAFRO C[C@@H]1C[N@H+](Cc2ccc(C(F)(F)F)nc2)C[C@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1 ZINC000045284185 563127986 /nfs/dbraw/zinc/12/79/86/563127986.db2.gz VBTOPTREEDAWSQ-CXAGYDPISA-N 1 0 446.477 3.884 1 0 IHAFRO C/C=C/CNC(=[NH2+])NCCCCCCCCN1CCCCCCCCNC(N)=NC1=O ZINC000045300786 563129123 /nfs/dbraw/zinc/12/91/23/563129123.db2.gz MQSMYZIWVVXCPW-NSCUHMNNSA-N 1 0 435.661 3.698 1 0 IHAFRO COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(C[NH+](C)C)cc3)c2)cc1OC ZINC000045374678 563133616 /nfs/dbraw/zinc/13/36/16/563133616.db2.gz MMRPIWYTUYGTFQ-UHFFFAOYSA-N 1 0 447.535 3.948 1 0 IHAFRO Cc1ccc(COCCOCCCCCC[NH2+]C[C@H](O)c2ccc(O)c(CO)c2)cc1 ZINC000049035617 563136310 /nfs/dbraw/zinc/13/63/10/563136310.db2.gz OCNGPDOOWAQMKQ-VWLOTQADSA-N 1 0 431.573 3.610 1 0 IHAFRO CC(C)c1ccccc1OC[C@H](O)C[NH+]1CCC(CN2C(=O)c3ccccc3C2=O)CC1 ZINC000049035992 563136371 /nfs/dbraw/zinc/13/63/71/563136371.db2.gz HTODTPFUFZLFBO-HXUWFJFHSA-N 1 0 436.552 3.558 1 0 IHAFRO CC(=[NH2+])N1CC[C@H](Oc2ccc([C@H](Cc3cc4ccc(C(N)=[NH2+])cc4o3)C(=O)[O-])cc2)C1 ZINC000058543316 563144318 /nfs/dbraw/zinc/14/43/18/563144318.db2.gz VWKPFIHYZFRMKQ-FPOVZHCZSA-N 1 0 434.496 3.578 1 0 IHAFRO Fc1ccc([C@H](c2nnnn2Cc2ccccc2)N2CCC[N@@H+](C3CCCC3)CC2)cc1 ZINC000058581335 563144984 /nfs/dbraw/zinc/14/49/84/563144984.db2.gz JPKXYHFSWDFHJS-XMMPIXPASA-N 1 0 434.563 3.900 1 0 IHAFRO CCc1nc2ccc(C(=O)N(C)CCC[NH+](C)C)cn2c1N(C)CCCc1ccccc1 ZINC000061906751 563148655 /nfs/dbraw/zinc/14/86/55/563148655.db2.gz RBFRDKTTZFVPFR-UHFFFAOYSA-N 1 0 435.616 3.989 3 0 IHAFRO C[NH+](C)CCNS(=O)(=O)c1ccc(Nc2cccc(-c3cnc4ccccn43)c2)cc1 ZINC000064503654 563153810 /nfs/dbraw/zinc/15/38/10/563153810.db2.gz UTGUSPCINACJKQ-UHFFFAOYSA-N 1 0 435.553 3.585 1 0 IHAFRO [NH3+][C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccc(Cl)cc1 ZINC000088260747 563180101 /nfs/dbraw/zinc/18/01/01/563180101.db2.gz ZOANVEHALZVPOJ-GOTSBHOMSA-N 1 0 449.016 3.648 1 0 IHAFRO [NH3+]C1CCN(C(=O)c2ccc(-c3nnc4n3-c3cccnc3Nc3ccccc3-4)cc2)CC1 ZINC000096174146 563196088 /nfs/dbraw/zinc/19/60/88/563196088.db2.gz GVURCZNLSCEFOY-UHFFFAOYSA-N 1 0 437.507 3.617 1 0 IHAFRO F[C@H]1C[NH2+]CC[C@@H]1Oc1cccc2ccc(-c3nnc4ccc(Br)cn43)nc21 ZINC000096175046 563196162 /nfs/dbraw/zinc/19/61/62/563196162.db2.gz GFKGJYLACPSTJU-HOCLYGCPSA-N 1 0 442.292 3.786 1 0 IHAFRO CN(Cc1ccccc1)C(=O)c1nc2ccccn2c1C[NH2+]CCCOc1cccnc1 ZINC000011663675 562978935 /nfs/dbraw/zinc/97/89/35/562978935.db2.gz VRXYAAXBYIQZCQ-UHFFFAOYSA-N 1 0 429.524 3.560 3 0 IHAFRO Cc1cc(C)c(C(=O)NCc2nc(-c3cccc(NC(=O)[C@H]4CCC[N@@H+](C)C4)c3)oc2C)[nH]1 ZINC000011996497 562980257 /nfs/dbraw/zinc/98/02/57/562980257.db2.gz SUUGCXVLGYTLQL-IBGZPJMESA-N 1 0 449.555 3.805 1 0 IHAFRO Cc1ccc(S(=O)(=O)CC(=O)N(CCC[NH+](C)C)c2nc3ccc(C)cc3s2)cc1 ZINC000012342326 562981220 /nfs/dbraw/zinc/98/12/20/562981220.db2.gz ZWRXAOWBOJMUIG-UHFFFAOYSA-N 1 0 445.610 3.672 3 0 IHAFRO COc1cccc(OC)c1OCC[NH2+]C[C@H]1COC(c2ccccc2)(c2ccccc2)O1 ZINC000013517481 562991156 /nfs/dbraw/zinc/99/11/56/562991156.db2.gz XRTCZMPGERZCKE-QFIPXVFZSA-N 1 0 435.520 3.989 1 0 IHAFRO COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@H+](CCCOc3ccc(F)cc3)C1)CC2 ZINC000013558932 562993664 /nfs/dbraw/zinc/99/36/64/562993664.db2.gz LWPSPSIHFAFIMX-HXUWFJFHSA-N 1 0 442.531 3.775 1 0 IHAFRO COc1ccc(C(=O)N2CCC(C[NH2+]Cc3cccc(-n4cccn4)n3)CC2)cc1Cl ZINC000013782337 563006783 /nfs/dbraw/zinc/00/67/83/563006783.db2.gz IQKXSOBSOOPJCH-UHFFFAOYSA-N 1 0 439.947 3.571 1 0 IHAFRO CO[P@@](=O)(Oc1ccccc1-c1ccccc1O)[C@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 ZINC000013795531 563007305 /nfs/dbraw/zinc/00/73/05/563007305.db2.gz WCYRNDXJLBQZGW-GRPUESGBSA-N 1 0 430.441 3.978 1 0 IHAFRO COc1cc(=O)n2c(c1C(=O)N[C@H](C)c1ccco1)CC[N@@H+](Cc1cc(C)ccc1C)CC2 ZINC000020599531 563025117 /nfs/dbraw/zinc/02/51/17/563025117.db2.gz SLUMALSVQNZOKD-LJQANCHMSA-N 1 0 449.551 3.616 1 0 IHAFRO CC(C)n1nc(C(=O)NCC[NH+]2CCC(NC(=O)Nc3ccccc3)CC2)c2ccccc21 ZINC000026146187 563028948 /nfs/dbraw/zinc/02/89/48/563028948.db2.gz IJCAHRZDTSUFAI-UHFFFAOYSA-N 1 0 448.571 3.633 1 0 IHAFRO NC(=[NH2+])c1cccc(O[C@@H](C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c2ccccc2)c1 ZINC000026377572 563031169 /nfs/dbraw/zinc/03/11/69/563031169.db2.gz ASNZDVQVMZCLKA-HSZRJFAPSA-N 1 0 442.519 3.965 1 0 IHAFRO O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN([C@@H]2SNc3ccccc32)CC1 ZINC000027193540 563040403 /nfs/dbraw/zinc/04/04/03/563040403.db2.gz ONENSZCCSWSBCA-HSZRJFAPSA-N 1 0 442.629 3.866 1 0 IHAFRO C[NH+](C)CCCn1nc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 ZINC000027327328 563041624 /nfs/dbraw/zinc/04/16/24/563041624.db2.gz CIOGISAUHTYDKM-UHFFFAOYSA-N 1 0 430.339 3.644 1 0 IHAFRO NC(=[NH2+])Cn1c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c(CCO)c1=O ZINC000028523685 563056301 /nfs/dbraw/zinc/05/63/01/563056301.db2.gz VTQBGIFQGJTNSY-UHFFFAOYSA-N 1 0 439.821 3.517 1 0 IHAFRO O=C(NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1cc(Cl)cnc1NCC1CC1 ZINC000028523919 563056378 /nfs/dbraw/zinc/05/63/78/563056378.db2.gz UGKUJFAPSZYHAK-UHFFFAOYSA-N 1 0 442.947 3.680 1 0 IHAFRO O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)[C@@H]1CCCN1C(=O)c1ccccc1 ZINC000028569120 563058590 /nfs/dbraw/zinc/05/85/90/563058590.db2.gz ROOGZRDOGSOPFZ-VWLOTQADSA-N 1 0 445.607 3.778 1 0 IHAFRO COc1ccc2nccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(c3)OCCO5)C4)c2c1 ZINC000028703194 563061563 /nfs/dbraw/zinc/06/15/63/563061563.db2.gz FGNGPJZCJPWKPC-LJQANCHMSA-N 1 0 442.519 3.847 1 0 IHAFRO NC(=[NH2+])SCCOc1oc(=O)c2cc(NC(=O)Cc3ccccc3)ccc2c1Cl ZINC000028759118 563063585 /nfs/dbraw/zinc/06/35/85/563063585.db2.gz SCSIOIGBHPIIJR-UHFFFAOYSA-N 1 0 431.901 3.633 1 0 IHAFRO O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCC[NH+]3CCCCC3)cc2)C(=O)C1 ZINC000028870200 563067455 /nfs/dbraw/zinc/06/74/55/563067455.db2.gz GXILWBIQFGWJQN-UHFFFAOYSA-N 1 0 439.531 3.570 1 0 IHAFRO O=C(c1ccccc1)N1CCN(c2ccc(OC3CC[NH+](C4CCC4)CC3)cc2)C(=O)C1 ZINC000028870352 563067487 /nfs/dbraw/zinc/06/74/87/563067487.db2.gz MRDRIYFAXBCKMH-UHFFFAOYSA-N 1 0 433.552 3.571 1 0 IHAFRO C[C@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H]([NH3+])C(F)=C1CCCC1 ZINC000029126085 563074582 /nfs/dbraw/zinc/07/45/82/563074582.db2.gz ZSKIIFIEKWHPCC-QFYYESIMSA-N 1 0 428.917 3.990 1 0 IHAFRO Oc1ccc2c3c1O[C@H]1c4[nH]c5cc(F)ccc5c4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000029414761 563080002 /nfs/dbraw/zinc/08/00/02/563080002.db2.gz FMFIHKGZBDJDPJ-IFKAHUTRSA-N 1 0 432.495 3.712 1 0 IHAFRO C[NH+](C)CCCOC(=O)Nc1cccc(Cn2nc(-c3cc(F)cc(F)c3)ccc2=O)c1 ZINC000035308560 563089802 /nfs/dbraw/zinc/08/98/02/563089802.db2.gz DZAVNSDHPJBMQG-UHFFFAOYSA-N 1 0 442.466 3.737 1 0 IHAFRO CN(Cc1nc2ccccc2n1C[C@H]1CCC[N@H+](CCO)C1)[C@H]1CCCc2cccnc21 ZINC000035902107 563090367 /nfs/dbraw/zinc/09/03/67/563090367.db2.gz OGKYHMHLZSDZND-RDPSFJRHSA-N 1 0 433.600 3.645 1 0 IHAFRO CCCSc1ccc2c(c1)nc(NC(=O)OC)n2COC(=O)c1ccc(C[NH3+])cc1 ZINC000036402538 563095082 /nfs/dbraw/zinc/09/50/82/563095082.db2.gz YLRCAGAESBSTNO-UHFFFAOYSA-N 1 0 428.514 3.990 1 0 IHAFRO CCc1cc(Nc2n[nH]c3c2CN(C(=O)N[C@H](C[NH+](C)C)c2ccccc2)C3(C)C)ncn1 ZINC000038226446 563097186 /nfs/dbraw/zinc/09/71/86/563097186.db2.gz UPIGRALRICWUDQ-LJQANCHMSA-N 1 0 448.575 3.569 1 0 IHAFRO COc1ccc2c(c1)O[C@H](c1ccc(OCCC[NH+]3CCCC3)cc1)[C@H](C)S2(=O)=O ZINC000043070298 563118051 /nfs/dbraw/zinc/11/80/51/563118051.db2.gz GBYCXMWSDCDLFJ-SBUREZEXSA-N 1 0 431.554 3.856 1 0 IHAFRO CCn1cc(-c2nc3cc(Cl)ccc3[nH]2)c(=O)c2cc(F)c(N3CC[NH2+]CC3)cc21 ZINC000043123138 563119010 /nfs/dbraw/zinc/11/90/10/563119010.db2.gz UHNHYTLSWBFNEE-UHFFFAOYSA-N 1 0 425.895 3.767 1 0 IHAFRO Cn1ncc(-c2ccccc2CN2CCC[C@@H]2C[NH+](C)C)c(Oc2ccccc2F)c1=O ZINC000045228452 563125746 /nfs/dbraw/zinc/12/57/46/563125746.db2.gz LODKORVKKGRLGC-LJQANCHMSA-N 1 0 436.531 3.905 1 0 IHAFRO C[NH2+][C@@H](C)C(=O)Nc1nc2c(s1)CCCC[C@H]2C(=O)N[C@@H]1CCCc2ccccc21 ZINC000045334382 563131079 /nfs/dbraw/zinc/13/10/79/563131079.db2.gz IVKFBGNLUYZKLZ-BMGDILEWSA-N 1 0 426.586 3.693 1 0 IHAFRO [NH3+]CCCCCNc1nc(NCCc2ccc(O)cc2)nc(Nc2ccc(F)cc2)n1 ZINC000045373973 563133539 /nfs/dbraw/zinc/13/35/39/563133539.db2.gz RURWKISHIOLFSG-UHFFFAOYSA-N 1 0 425.512 3.655 1 0 IHAFRO C[NH+](C)CCCc1c2c(nc3cc4c(cc31)OCCO4)-c1cc3ccccc3c(=O)n1C2 ZINC000058554554 563144445 /nfs/dbraw/zinc/14/44/45/563144445.db2.gz XBEVGDHUFPRXRT-UHFFFAOYSA-N 1 0 427.504 3.844 1 0 IHAFRO c1cc2ccc([C@@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)cc2[nH]1 ZINC000058581879 563145070 /nfs/dbraw/zinc/14/50/70/563145070.db2.gz LJJCOZVFFNQCNF-VWLOTQADSA-N 1 0 441.583 3.852 1 0 IHAFRO CCc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1NC1CC[NH2+]CC1 ZINC000058603547 563145793 /nfs/dbraw/zinc/14/57/93/563145793.db2.gz ZRLDVPPTOLKVQZ-UHFFFAOYSA-N 1 0 438.391 3.976 1 0 IHAFRO COc1ccc(CCNC(=O)Nc2nc([C@H]([NH3+])Cc3ccccc3)cs2)cc1OC ZINC000061927020 563150125 /nfs/dbraw/zinc/15/01/25/563150125.db2.gz CCBWHEHUDBRFKO-QGZVFWFLSA-N 1 0 426.542 3.767 3 0 IHAFRO C=CC(=O)Nc1ccc(N(C)c2ccnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)n2)cc1 ZINC000061959332 563151991 /nfs/dbraw/zinc/15/19/91/563151991.db2.gz KXUMQIXBDPODJD-UHFFFAOYSA-N 1 0 443.555 3.864 3 0 IHAFRO NC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)[C@H]2CCCc3cccnc32)c(C[NH3+])c1 ZINC000066100360 563158162 /nfs/dbraw/zinc/15/81/62/563158162.db2.gz VLCQJPKCYCQUAO-QHCPKHFHSA-N 1 0 440.551 3.595 1 0 IHAFRO CC[NH+]1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(-c4cc5ccccc5o4)n3)[nH]c12 ZINC000071334281 563162567 /nfs/dbraw/zinc/16/25/67/563162567.db2.gz QJSFMBMLYRDOMB-UHFFFAOYSA-N 1 0 427.508 3.982 1 0 IHAFRO c1cnc(N2CCC(c3cnc4nc(N5CCC([NH+]6CCCCC6)CC5)oc4c3)CC2)nc1 ZINC000073294775 563171976 /nfs/dbraw/zinc/17/19/76/563171976.db2.gz FHJDGFVSOIUJCH-UHFFFAOYSA-N 1 0 447.587 3.852 1 0 IHAFRO CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccc(F)c(F)c1)[C@@H]([NH3+])CC2 ZINC000088260903 563180241 /nfs/dbraw/zinc/18/02/41/563180241.db2.gz MKHJADDECCYHKH-OFNKIYASSA-N 1 0 436.568 3.827 1 0 IHAFRO [NH3+][C@H]1CCc2ccc(CCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(Cl)c1 ZINC000088261177 563180399 /nfs/dbraw/zinc/18/03/99/563180399.db2.gz HUWUEKIVCBVROA-PKTZIBPZSA-N 1 0 433.017 3.812 1 0 IHAFRO Cc1cc2c(c(=O)o1)C=C1CC[C@H]([C@@H](C)C[NH2+]Cc3ccc(OCCO)cc3)C[C@@H]1O2 ZINC000095555966 563181398 /nfs/dbraw/zinc/18/13/98/563181398.db2.gz KAUGUWPTPDYDJC-NVVBAYIOSA-N 1 0 425.525 3.690 1 0 IHAFRO CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Cc2nc(CC(C)(C)C)[nH]c21 ZINC000095580675 563187407 /nfs/dbraw/zinc/18/74/07/563187407.db2.gz TXOQWIUPZLATHK-JAXLGGSGSA-N 1 0 440.632 3.710 1 0 IHAFRO CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC[C@@H]([NH3+])C3)c2c1Cl ZINC000095590461 563189984 /nfs/dbraw/zinc/18/99/84/563189984.db2.gz AXMYGXTZBDOWIQ-LLVKDONJSA-N 1 0 440.964 3.591 1 0 IHAFRO CC[NH2+]C[C@@](O)(CCCCC[C@@H]1CC[C@@H]2[C@H](C=C[N@@H+]3[C@@H](C)[C@H](O)CC[C@@H]23)C1)CC(=O)[O-] ZINC000103573074 291367073 /nfs/dbraw/zinc/36/70/73/291367073.db2.gz OXZVKVPDBITACL-HCENPMPGSA-N 1 0 436.637 3.526 1 0 biogenic,in-vitro IHAFRO COc1cc(CCC(O)=CC(=O)CCC[C@H](C)NC(=[NH2+])NC2CCCCC2)ccc1O ZINC000085627176 291369357 /nfs/dbraw/zinc/36/93/57/291369357.db2.gz XAYZQSAOHULPHK-KRWDZBQOSA-N 1 0 431.577 3.867 1 0 biogenic,in-vitro IHAFRO CCOC(=O)c1c(-c2cc(F)cc(F)c2)c(-c2ccncc2)c(N2CC[NH2+]CC2)n1C ZINC000003942875 562939688 /nfs/dbraw/zinc/93/96/88/562939688.db2.gz XNAGQXUOACDDKZ-UHFFFAOYSA-N 1 0 426.467 3.619 1 0 IHAFRO CCOC(=O)N1CCC(N(CC[NH+](C)C)C(=S)Nc2cc(Cl)ccc2C)CC1 ZINC000004709057 562943499 /nfs/dbraw/zinc/94/34/99/562943499.db2.gz ANVDJDPTKMXAED-UHFFFAOYSA-N 1 0 427.014 3.830 3 0 IHAFRO COc1ccccc1C[NH+]1CCC2(CC[C@@H](CNC(=O)c3ccccc3N(C)C)O2)CC1 ZINC000011995275 562980228 /nfs/dbraw/zinc/98/02/28/562980228.db2.gz BLKHIPFURCOAIJ-NRFANRHFSA-N 1 0 437.584 3.705 1 0 IHAFRO COc1cc(C[NH2+]Cc2cc3ccc(F)cc3nc2N2CCOCC2)cc(OC)c1OC ZINC000012079258 562980723 /nfs/dbraw/zinc/98/07/23/562980723.db2.gz FCIDSXOFYASULG-UHFFFAOYSA-N 1 0 441.503 3.526 1 0 IHAFRO COc1ccc(C(=O)N[C@H](Cn2ccnc2)C(C)(C)C)cc1OC1CC[NH+](C(C)C)CC1 ZINC000012304267 562981065 /nfs/dbraw/zinc/98/10/65/562981065.db2.gz COEMKDBQALGOAK-HSZRJFAPSA-N 1 0 442.604 3.988 3 0 IHAFRO CNC(=O)C(=O)CCCCCCC(=O)Nc1nc(-c2ccc(CC[NH+](C)C)cc2)cs1 ZINC000013553338 562992826 /nfs/dbraw/zinc/99/28/26/562992826.db2.gz SMPDIMZCHYTKGP-UHFFFAOYSA-N 1 0 444.601 3.508 1 0 IHAFRO Cc1c(C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C[C@@H](O)C[NH+](C(C)C)C(C)C ZINC000013555956 562993107 /nfs/dbraw/zinc/99/31/07/562993107.db2.gz SRFHYDJFFURQPU-QHCPKHFHSA-N 1 0 435.568 3.658 1 0 IHAFRO O=C(c1ccc(-c2ccc3oc(CC[N@H+]4CCC[C@H]4CO)cc3c2)cc1)N1CCOCC1 ZINC000013589390 562996394 /nfs/dbraw/zinc/99/63/94/562996394.db2.gz QPELKPGNVCYMRF-QHCPKHFHSA-N 1 0 434.536 3.571 1 0 IHAFRO COc1ccc([C@@H]2Cc3c(Cl)cccc3N(C[C@@H]3CCC[NH2+]3)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013650815 562999064 /nfs/dbraw/zinc/99/90/64/562999064.db2.gz UEHOEMTYJSJMSO-WCAVRKLYSA-N 1 0 442.943 3.705 1 0 IHAFRO CCc1cc(Nc2cc(=O)n(CCCCCCCC[NH+]3CCOCC3)c(=O)[nH]2)ccc1C ZINC000013674977 563000382 /nfs/dbraw/zinc/00/03/82/563000382.db2.gz JXRXEQRYPRBWCO-UHFFFAOYSA-N 1 0 442.604 3.824 1 0 IHAFRO COc1ccc2c(c1)[C@@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]1CC2 ZINC000013807852 563008685 /nfs/dbraw/zinc/00/86/85/563008685.db2.gz XXJYEXQZTBPUJV-OXJNMPFZSA-N 1 0 447.560 3.575 1 0 IHAFRO COc1cccc(OC)c1OCC[NH2+]C[C@H]1Oc2ccccc2O[C@@H]1c1ccc(O)cc1 ZINC000013827445 563010684 /nfs/dbraw/zinc/01/06/84/563010684.db2.gz LETDILBIJFPIPW-DNQXCXABSA-N 1 0 437.492 3.959 1 0 IHAFRO Cn1cc(C2=C(c3c4ccccc4n4c3CC[C@@H](CC[NH3+])C4)C(=O)NC2=O)c2ccccc21 ZINC000013861109 563012602 /nfs/dbraw/zinc/01/26/02/563012602.db2.gz VPGBMUFQHVRQOP-INIZCTEOSA-N 1 0 438.531 3.611 1 0 IHAFRO Cn1cc(C2=C(c3c4ccccc4n4c3C[C@@H](C[NH3+])CCC4)C(=O)NC2=O)c2ccccc21 ZINC000013861115 563012718 /nfs/dbraw/zinc/01/27/18/563012718.db2.gz IKOOJYIIJHVITJ-INIZCTEOSA-N 1 0 438.531 3.611 1 0 IHAFRO Fc1cccc(CCN2CC[NH+](CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1 ZINC000022446233 563025645 /nfs/dbraw/zinc/02/56/45/563025645.db2.gz ZUTQCPBDRJBADG-UHFFFAOYSA-N 1 0 432.547 3.681 1 0 in-vivo IHAFRO c1[nH]c2ccc(-n3cnnc3)cc2c1CCC[NH+]1CCN(CCCc2ccccc2)CC1 ZINC000022939185 563026679 /nfs/dbraw/zinc/02/66/79/563026679.db2.gz VLEMMBPSWBHHED-UHFFFAOYSA-N 1 0 428.584 3.932 1 0 IHAFRO CC(C)OC(=O)c1cc(NC(=O)c2cccs2)ccc1OC[C@@H](O)C[NH2+]C(C)(C)C ZINC000025982970 563027962 /nfs/dbraw/zinc/02/79/62/563027962.db2.gz VNLBAEAUVRLVPP-INIZCTEOSA-N 1 0 434.558 3.693 1 0 IHAFRO C[C@H]1CC(=O)N(c2ccccc2C(=O)OC[C@H]2CCC[N@H+](CCc3ccccc3)C2)C1=O ZINC000026383913 563031542 /nfs/dbraw/zinc/03/15/42/563031542.db2.gz BTHAUVMXXHPFKU-FPOVZHCZSA-N 1 0 434.536 3.698 1 0 IHAFRO C[NH+](C)CCNC(=O)c1cccc2ccc(-c3ccc(I)cc3)nc21 ZINC000027316440 563041471 /nfs/dbraw/zinc/04/14/71/563041471.db2.gz JEZMOYQCNKVDOS-UHFFFAOYSA-N 1 0 445.304 3.798 1 0 IHAFRO O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@@H]1C[NH+]1CCC2(CC1)OCCO2 ZINC000027553274 563043534 /nfs/dbraw/zinc/04/35/34/563043534.db2.gz RDCFOCHNIDSNRC-QGZVFWFLSA-N 1 0 427.372 3.756 1 0 IHAFRO CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccc(O)cc1 ZINC000027743435 563046544 /nfs/dbraw/zinc/04/65/44/563046544.db2.gz YSCRSDPZCTYWHU-LOSJGSFVSA-N 1 0 430.548 3.790 1 0 IHAFRO CN(C(=O)C1c2ccccc2Cc2ccccc21)[C@H](C[N@@H+]1CC[C@H](O)C1)c1ccccc1 ZINC000027741774 563046592 /nfs/dbraw/zinc/04/65/92/563046592.db2.gz RAXORLADPHQMFS-JYFHCDHNSA-N 1 0 426.560 3.989 1 0 IHAFRO C[NH+](C)[C@H]1Cn2c(=O)c(-c3ccc(F)cc3)c(-c3ccnc(Oc4ccccc4)n3)n2C1 ZINC000028362594 563053520 /nfs/dbraw/zinc/05/35/20/563053520.db2.gz SFAKEEPHCBECHV-GOSISDBHSA-N 1 0 431.471 3.649 1 0 IHAFRO Cc1ccc(O)c(Cn2c3cccc(C)c3nc2NC2CCN(CC[NH+]3CCCC3)CC2)n1 ZINC000028710369 563062447 /nfs/dbraw/zinc/06/24/47/563062447.db2.gz WVUGWEAHJZJKDW-UHFFFAOYSA-N 1 0 448.615 3.774 1 0 IHAFRO CCN(CC)CC[NH2+]CCn1nc2c3c1cc(C)cc3C(=O)c1cc(OC)cc(OC)c1-2 ZINC000028712752 563062959 /nfs/dbraw/zinc/06/29/59/563062959.db2.gz ZKGOQXROKLISAP-UHFFFAOYSA-N 1 0 436.556 3.505 1 0 IHAFRO Cc1ccccc1CN1C(=O)c2ccc(C(=O)NCCC[N@H+]3CCCC[C@H]3C)cc2C1=O ZINC000028884500 563067927 /nfs/dbraw/zinc/06/79/27/563067927.db2.gz VMDRHWWGFIRJOI-LJQANCHMSA-N 1 0 433.552 3.786 1 0 IHAFRO Cc1ccc(CN2C(=O)c3ccc(C(=O)NCCC[N@H+]4CCCC[C@@H]4C)cc3C2=O)cc1 ZINC000028884647 563068057 /nfs/dbraw/zinc/06/80/57/563068057.db2.gz CVSDMGSLOOUFLF-IBGZPJMESA-N 1 0 433.552 3.786 1 0 IHAFRO CCC[NH+](CCC)Cc1cccc(OCCCNC2=NS(=O)(=O)c3cscc32)c1 ZINC000029308805 563077532 /nfs/dbraw/zinc/07/75/32/563077532.db2.gz QZAYREAMRDTCBS-UHFFFAOYSA-N 1 0 435.615 3.878 1 0 IHAFRO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC[NH2+]CCN(C)C ZINC000029554694 563082095 /nfs/dbraw/zinc/08/20/95/563082095.db2.gz NGFCHICVVRPPGH-UHFFFAOYSA-N 1 0 433.915 3.705 1 0 IHAFRO NC(=O)c1ccc(F)c2c1C[C@H]([N@H+](CCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2 ZINC000034801046 563087439 /nfs/dbraw/zinc/08/74/39/563087439.db2.gz TWAQVUKMYNLEQM-KRWDZBQOSA-N 1 0 425.479 3.803 1 0 IHAFRO CSc1sc(C(N)=[NH2+])cc1S(=O)(=O)c1ccc2c(c1)ncn2Cc1ccccc1 ZINC000036330288 563092875 /nfs/dbraw/zinc/09/28/75/563092875.db2.gz ZEZFPCHSCVGNME-UHFFFAOYSA-N 1 0 442.591 3.985 1 0 IHAFRO CC(C)Cc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000036349103 563093126 /nfs/dbraw/zinc/09/31/26/563093126.db2.gz NRBARWDAWHLLSP-UHFFFAOYSA-N 1 0 425.558 3.522 1 0 IHAFRO Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CC[NH+](CCCO)CC4)ccn32)n1 ZINC000040428792 563103198 /nfs/dbraw/zinc/10/31/98/563103198.db2.gz HNEKQDXMUAFDAW-UHFFFAOYSA-N 1 0 446.530 3.741 1 0 IHAFRO Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NC4CC[NH+](C)CC4)cc3)n2)n1C(C)C ZINC000040847768 563107701 /nfs/dbraw/zinc/10/77/01/563107701.db2.gz WRNSLYRANAMPHH-UHFFFAOYSA-N 1 0 433.560 3.797 1 0 IHAFRO C[C@@H]1CN(c2ccc3ccccc3n2)CC[N@@H+]1CCCCN1C(=O)c2ccccc2C1=O ZINC000040943078 563113495 /nfs/dbraw/zinc/11/34/95/563113495.db2.gz NGASNWUKBBDWEM-LJQANCHMSA-N 1 0 428.536 3.822 1 0 IHAFRO CN1CC[NH+](Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)c2)CC1 ZINC000040953000 563114181 /nfs/dbraw/zinc/11/41/81/563114181.db2.gz IRXIGLVYMPJWRR-UHFFFAOYSA-N 1 0 443.547 3.760 1 0 IHAFRO CCN(CC)C(=O)c1c2nccn2c2ncccc2c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000045255252 563127258 /nfs/dbraw/zinc/12/72/58/563127258.db2.gz KGMCRUXMYDSNDK-UHFFFAOYSA-N 1 0 442.567 3.687 1 0 IHAFRO CCOc1ccccc1O[C@@H](c1ccc(I)cc1)[C@@H]1C[NH2+]CCO1 ZINC000045505956 563134797 /nfs/dbraw/zinc/13/47/97/563134797.db2.gz RVASAZVCHKJYMY-OALUTQOASA-N 1 0 439.293 3.798 1 0 in-vivo IHAFRO CCOc1ccccc1O[C@@H](c1ccc(I)cc1)[C@H]1C[NH2+]CCO1 ZINC000045505875 563134804 /nfs/dbraw/zinc/13/48/04/563134804.db2.gz RVASAZVCHKJYMY-MOPGFXCFSA-N 1 0 439.293 3.798 1 0 IHAFRO O=C(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)OCc1nc2ccccc2[nH]1 ZINC000049048738 563136750 /nfs/dbraw/zinc/13/67/50/563136750.db2.gz QRZJOFWXOQQWKV-QFIPXVFZSA-N 1 0 431.496 3.572 1 0 IHAFRO COC(=O)[C@@H]1CCCC[C@H]1NC(=O)[C@H](Cc1ccccc1)c1c[nH]c2ccc(C(N)=[NH2+])cc21 ZINC000058542938 563144367 /nfs/dbraw/zinc/14/43/67/563144367.db2.gz QYQFYCXVJNUNSF-KKLQWCBXSA-N 1 0 446.551 3.626 1 0 IHAFRO C[NH2+][C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)c1nc(-c2ccccc2)c(-c2ccccc2)o1)C(C)C ZINC000064705103 563156708 /nfs/dbraw/zinc/15/67/08/563156708.db2.gz NJXITYGFPMQGLB-WFXMLNOXSA-N 1 0 448.567 3.935 1 0 IHAFRO Cc1cc(N2CC[NH+](C)CC2)ccc1Nc1ncc2c(n1)N(C)c1ccccc1C(=O)N2C ZINC000066077086 563157693 /nfs/dbraw/zinc/15/76/93/563157693.db2.gz DDFSQXFBHZHGHD-UHFFFAOYSA-N 1 0 443.555 3.638 1 0 IHAFRO CC[NH+]1CCN(c2cn(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc23)CC1 ZINC000066251085 563159863 /nfs/dbraw/zinc/15/98/63/563159863.db2.gz YBPWCFLZJNGMQN-UHFFFAOYSA-N 1 0 433.961 3.682 1 0 IHAFRO Cc1[nH]c(/C=C2/c3cc(Cl)ccc3N(CCC[NH+](C)C)C2=O)c(C)c1C(=O)N(C)C ZINC000071295404 563161617 /nfs/dbraw/zinc/16/16/17/563161617.db2.gz GCCNSHPICPBPQD-AQTBWJFISA-N 1 0 428.964 3.826 1 0 IHAFRO CC(C)([NH3+])C(=O)N1CCn2c(nc(-c3ccc(F)cc3)c2Nc2ccc(F)cc2F)C1 ZINC000072109256 563163244 /nfs/dbraw/zinc/16/32/44/563163244.db2.gz BYLGMXUNERRZLL-UHFFFAOYSA-N 1 0 429.446 3.791 1 0 IHAFRO FC(F)(F)Oc1cccc(-n2nnc3ccc(NCC4CC5(C4)CC[NH2+]CC5)nc32)c1 ZINC000073292590 563171919 /nfs/dbraw/zinc/17/19/19/563171919.db2.gz GUNWLRDFSJIUEI-UHFFFAOYSA-N 1 0 432.450 3.906 1 0 IHAFRO C[NH+]1CCN(c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)cc2)CC1 ZINC000082156668 563173692 /nfs/dbraw/zinc/17/36/92/563173692.db2.gz LIXHSYCKAGJUFP-UHFFFAOYSA-N 1 0 434.931 3.787 1 0 IHAFRO C[NH+](C)C[C@@H](OC(=O)N1Cc2c(NC(=O)C(C)(C)C)n[nH]c2C1(C)C)c1ccccc1 ZINC000084706087 563176888 /nfs/dbraw/zinc/17/68/88/563176888.db2.gz XVBWTZHNQZHFHR-QGZVFWFLSA-N 1 0 427.549 3.885 1 0 IHAFRO Cn1c2ccc(F)cc2c2nc(N3CCC[C@@H]([NH3+])C3)n(Cc3ccccc3Cl)c2c1=O ZINC000095560809 563182261 /nfs/dbraw/zinc/18/22/61/563182261.db2.gz WTFJZFHQYUXKOE-MRXNPFEDSA-N 1 0 439.922 3.657 1 0 IHAFRO CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@@H]1CC(C)(C)Cc2nc(CC(C)(C)C)[nH]c21 ZINC000095580674 563187386 /nfs/dbraw/zinc/18/73/86/563187386.db2.gz TXOQWIUPZLATHK-TUNNFDKTSA-N 1 0 440.632 3.710 1 0 IHAFRO CO[C@H]1COCC[C@H]1[NH2+][C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(Cl)cc3C2)C1 ZINC000095594115 563190924 /nfs/dbraw/zinc/19/09/24/563190924.db2.gz VMJUDXSWGXRDCN-UVFBAWLLSA-N 1 0 432.992 3.567 1 0 IHAFRO Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3ccc(N4CC[NH2+]CC4)nc3)nc12 ZINC000096167797 563195232 /nfs/dbraw/zinc/19/52/32/563195232.db2.gz HZTVAWJXBQJPLJ-UHFFFAOYSA-N 1 0 447.930 3.907 1 0 IHAFRO c1cncc(CNc2cccn3nc(Nc4ccc(OCC[NH+]5CCCC5)cc4)nc23)c1 ZINC000096169676 563195477 /nfs/dbraw/zinc/19/54/77/563195477.db2.gz SCLQIPLFUSCOSM-UHFFFAOYSA-N 1 0 429.528 3.955 1 0 IHAFRO CC[C@@](C)(C(=O)Nc1cc(OC)cc(OC)c1)N(C[C@@H]1CCC[N@@H+]2CCCC[C@@H]12)C(C)=O ZINC000033435686 523629675 /nfs/dbraw/zinc/62/96/75/523629675.db2.gz POZFQCFCTQXDEA-QXWFJRNPSA-N 1 0 445.604 3.924 2 0 IHAFRO COc1ccccc1N1CC[NH+](CCCNC(=O)c2cc(Cl)c(N)c(Cl)c2)CC1 ZINC000001639505 562923491 /nfs/dbraw/zinc/92/34/91/562923491.db2.gz UCGWLRAHZIJPNH-UHFFFAOYSA-N 1 0 437.371 3.526 1 0 IHAFRO CN1C(=O)c2ccccc2[C@@H](C(=O)NCCC[NH+]2CCCC2)[C@H]1c1c[nH]c2ccccc21 ZINC000004111008 562942054 /nfs/dbraw/zinc/94/20/54/562942054.db2.gz IVLCNRIGUAXUJN-DNQXCXABSA-N 1 0 430.552 3.681 3 0 IHAFRO Cc1nc2ccc(C(=O)NC[C@H]3CCC4(CC[NH+](Cc5cccnc5)CC4)O3)cc2nc1C ZINC000011995322 562980142 /nfs/dbraw/zinc/98/01/42/562980142.db2.gz BIVATGDNVBWIIF-JOCHJYFZSA-N 1 0 445.567 3.585 1 0 IHAFRO CC(C)c1c(C(=O)N(C)C[C@H]2CCC[N@H+](C)C2)cnn1-c1nccc(-c2cccs2)n1 ZINC000012121614 562980833 /nfs/dbraw/zinc/98/08/33/562980833.db2.gz LLVCYZIMXUPMAF-KRWDZBQOSA-N 1 0 438.601 3.928 1 0 IHAFRO c1c(C[NH+]2CCC(N3CCOCC3)CC2)c(-c2ccc3c(c2)OCO3)nn1-c1ccccc1 ZINC000013636836 562998265 /nfs/dbraw/zinc/99/82/65/562998265.db2.gz VHMHLMSQYILRJP-UHFFFAOYSA-N 1 0 446.551 3.565 3 0 IHAFRO COc1cc(NC(=O)C(C)C)c(Cl)cc1C(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000013756895 563004571 /nfs/dbraw/zinc/00/45/71/563004571.db2.gz KOGDZZNXDVXRTP-KRWDZBQOSA-N 1 0 429.948 3.947 1 0 IHAFRO C[S@](=O)c1cccc(C[NH2+]CC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1 ZINC000013782345 563006803 /nfs/dbraw/zinc/00/68/03/563006803.db2.gz DNCAKXFLZHRVPT-MUUNZHRXSA-N 1 0 440.396 3.768 1 0 IHAFRO C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)[C@H](C)C[NH2+]1 ZINC000013796203 563007394 /nfs/dbraw/zinc/00/73/94/563007394.db2.gz GAQHMGYYEGQCRH-ZIAGYGMSSA-N 1 0 445.951 3.603 1 0 IHAFRO COC(=O)[C@@H]1CCCC[C@@H]1NC(=O)[C@H](Cc1ccccc1)c1c[nH]c2ccc(C(N)=[NH2+])cc21 ZINC000014951079 563015641 /nfs/dbraw/zinc/01/56/41/563015641.db2.gz QYQFYCXVJNUNSF-XQFWAAQXSA-N 1 0 446.551 3.626 1 0 IHAFRO O=C(Nc1cccc(-n2cnnn2)c1)[C@H]1CCC[N@@H+](Cc2cccc(C(F)(F)F)c2)C1 ZINC000015080585 563017578 /nfs/dbraw/zinc/01/75/78/563017578.db2.gz FYILZDVLNOHWES-INIZCTEOSA-N 1 0 430.434 3.532 3 0 IHAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21 ZINC000020181164 563023905 /nfs/dbraw/zinc/02/39/05/563023905.db2.gz RWUXXIGECWEONS-QWQBBLJPSA-N 1 0 439.556 3.906 1 0 IHAFRO CC(=O)Nc1ccc(OC[C@@H](O)C[NH2+][C@H](C)CCCCC(=O)Nc2ccc(C)cc2)cc1 ZINC000026288869 563030894 /nfs/dbraw/zinc/03/08/94/563030894.db2.gz MHHCJOYFYLUHFU-XXBNENTESA-N 1 0 441.572 3.870 1 0 IHAFRO C[N@@H+]1[C@@H](Cc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]2CN(Cc3ccc(F)cc3)C[C@@H]21 ZINC000026504900 563032871 /nfs/dbraw/zinc/03/28/71/563032871.db2.gz XPDDXCKDXJEOPS-WPWBMXPQSA-N 1 0 430.531 3.635 1 0 IHAFRO COc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5 ZINC000026720248 563035657 /nfs/dbraw/zinc/03/56/57/563035657.db2.gz GIBUXNHSOUSMNP-NVSKSXHLSA-N 1 0 444.531 3.581 1 0 IHAFRO COC(=O)/C=C1\CC[N@H+](C[C@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000027557839 563043944 /nfs/dbraw/zinc/04/39/44/563043944.db2.gz XVAYHCVKNSKOJY-NWNNTGRJSA-N 1 0 425.356 3.722 1 0 IHAFRO COc1ccccc1NC(=O)NC[C@@H](c1ccc(C(F)(F)F)cc1)N1CC[NH+](C)CC1 ZINC000028523651 563056266 /nfs/dbraw/zinc/05/62/66/563056266.db2.gz ZEKFQPATDFGTGI-IBGZPJMESA-N 1 0 436.478 3.824 1 0 IHAFRO Clc1ccc(-n2cncn2)c(Cc2nc3c(ccnc3NCC[C@@H]3CCCC[NH2+]3)o2)c1 ZINC000028527206 563057040 /nfs/dbraw/zinc/05/70/40/563057040.db2.gz CDJAIRYCIJZATA-KRWDZBQOSA-N 1 0 437.935 3.992 1 0 IHAFRO O=S(=O)(NCCc1cccc(OCCNc2cc[nH+]cc2)c1)c1ccc(Cl)cc1 ZINC000028754857 563063341 /nfs/dbraw/zinc/06/33/41/563063341.db2.gz MJLGNLSQGWQCLS-UHFFFAOYSA-N 1 0 431.945 3.747 1 0 IHAFRO CC(C)[N@H+]1C[C@@H](c2ccc(Cl)cc2)[C@H](C(=O)N2CCN(c3ccccc3C=O)CC2)C1 ZINC000028959626 563070703 /nfs/dbraw/zinc/07/07/03/563070703.db2.gz LKOZLOFQCWXXGV-XZOQPEGZSA-N 1 0 439.987 3.925 1 0 IHAFRO Cc1ccccc1S(=O)(=O)N1CCC([NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 ZINC000029125549 563074336 /nfs/dbraw/zinc/07/43/36/563074336.db2.gz WTSJOVLSWVTJNT-UHFFFAOYSA-N 1 0 449.016 3.785 1 0 IHAFRO O=S(=O)(c1cccs1)N1CCC([NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 ZINC000029125458 563074378 /nfs/dbraw/zinc/07/43/78/563074378.db2.gz ZZXWBPCXSVEBFQ-UHFFFAOYSA-N 1 0 441.018 3.538 1 0 IHAFRO CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000029406763 563079626 /nfs/dbraw/zinc/07/96/26/563079626.db2.gz BFDVTFIXIZSLHT-TXCMAPRMSA-N 1 0 443.327 3.760 1 0 IHAFRO C[C@H]1C[NH2+]CCN1CCCNc1ncc2cc(-c3c(Cl)cccc3Cl)c(N)nc2n1 ZINC000029564133 563082468 /nfs/dbraw/zinc/08/24/68/563082468.db2.gz KBDZRILTKOSYJR-ZDUSSCGKSA-N 1 0 446.386 3.677 1 0 IHAFRO C[N@H+](Cc1ccc(C(F)(F)F)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000034661614 563086766 /nfs/dbraw/zinc/08/67/66/563086766.db2.gz GUUAOTGRAGARIQ-LJQANCHMSA-N 1 0 426.389 3.595 1 0 IHAFRO Cc1cc(C)cc(COCCOCCCCCC[NH2+]C[C@H](O)c2ccc(O)c(CO)c2)c1 ZINC000038400054 563097667 /nfs/dbraw/zinc/09/76/67/563097667.db2.gz YGPLZKHGYBRUPZ-SANMLTNESA-N 1 0 445.600 3.918 1 0 IHAFRO CN(C)NC(=[NH2+])c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000040394836 563100526 /nfs/dbraw/zinc/10/05/26/563100526.db2.gz XIYSICLOFPYCTK-UHFFFAOYSA-N 1 0 436.903 3.631 1 0 IHAFRO CCN1c2cccc(CC[NH+]3CCN(c4cccc5nc(C)ccc54)CC3)c2OCC1=O ZINC000040406535 563101355 /nfs/dbraw/zinc/10/13/55/563101355.db2.gz XWFYCUBZTUUOJK-UHFFFAOYSA-N 1 0 430.552 3.653 1 0 IHAFRO O=C(c1cccc(Cl)c1)N1CCC([NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1 ZINC000040423244 563102555 /nfs/dbraw/zinc/10/25/55/563102555.db2.gz QSWNXPCHWZDBMP-UHFFFAOYSA-N 1 0 438.959 3.925 1 0 IHAFRO O=C(Nc1ccc(N2CC[NH2+]CC2)cc1)c1ccn2ncc(-c3cccc(Cl)c3)c2n1 ZINC000045193450 563124095 /nfs/dbraw/zinc/12/40/95/563124095.db2.gz QCGAHSHQTXYFSB-UHFFFAOYSA-N 1 0 432.915 3.712 1 0 IHAFRO O=C1Cc2c(ccc3c2OC[C@H](C[NH2+]CC[C@H]2CCc4[nH]c5ccc(F)cc5c4C2)O3)N1 ZINC000045254393 563127020 /nfs/dbraw/zinc/12/70/20/563127020.db2.gz CBHNJIKFZUSAPH-ZBFHGGJFSA-N 1 0 435.499 3.726 1 0 IHAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc5nsnc5c4)CC3)c2c1 ZINC000045322426 563130457 /nfs/dbraw/zinc/13/04/57/563130457.db2.gz NRBLIBVTSFKVAQ-DEOSSOPVSA-N 1 0 449.580 3.536 1 0 IHAFRO O=c1[nH]c2ccc(OC3CCN(CC[NH+]4CCCCC4)CC3)cc2c2c1CSCC2 ZINC000049067866 563137334 /nfs/dbraw/zinc/13/73/34/563137334.db2.gz NWXTZVNCIYJDII-UHFFFAOYSA-N 1 0 427.614 3.647 1 0 IHAFRO COc1cc(OC)c([C@@H]2CC[N@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2)n[nH]1 ZINC000058538216 563144103 /nfs/dbraw/zinc/14/41/03/563144103.db2.gz UOAMDMGCBWZRMH-QAPCUYQASA-N 1 0 443.931 3.900 1 0 IHAFRO COc1cc(OC)c([C@@H]2CC[N@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2cccc(Cl)c2)n[nH]1 ZINC000058540705 563144241 /nfs/dbraw/zinc/14/42/41/563144241.db2.gz LDXRVNCFKKSLBP-QAPCUYQASA-N 1 0 443.931 3.900 1 0 IHAFRO C[NH+]1CCN(Cc2c3c(nc4cc(Cl)ccc42)-c2cc4ccccc4c(=O)n2C3)CC1 ZINC000058651188 563145978 /nfs/dbraw/zinc/14/59/78/563145978.db2.gz PGZUCVXWIXOYTC-UHFFFAOYSA-N 1 0 430.939 3.979 1 0 IHAFRO O=C(c1ccc(-c2ccc3c(c2)CCN(CC[NH+]2CCCC2)C3=O)c(F)c1)N1CCCC1 ZINC000059112832 563146265 /nfs/dbraw/zinc/14/62/65/563146265.db2.gz MEWSMJAOOPXCMF-UHFFFAOYSA-N 1 0 435.543 3.823 1 0 IHAFRO CC(C)c1[nH]nc(Cl)c1-c1ccnc(Nc2ccc(N3CC[NH2+]C(C)(C)C3)cn2)n1 ZINC000064527076 563154474 /nfs/dbraw/zinc/15/44/74/563154474.db2.gz JEEUJOMJWBHMCS-UHFFFAOYSA-N 1 0 426.956 3.970 1 0 IHAFRO Cc1cccc(N2CC[NH+](CCCCOc3ccc4c(n3)NC(=O)CC4)CC2)c1Cl ZINC000071318302 563162068 /nfs/dbraw/zinc/16/20/68/563162068.db2.gz INPZJTQIZICEOJ-UHFFFAOYSA-N 1 0 428.964 3.909 1 0 IHAFRO COc1ccccc1N1CC[NH+](CCCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1 ZINC000072173407 563165229 /nfs/dbraw/zinc/16/52/29/563165229.db2.gz KBIGYGRLFLGJAZ-UHFFFAOYSA-N 1 0 449.595 3.704 1 0 IHAFRO [NH3+][C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1Cl ZINC000088261160 563180408 /nfs/dbraw/zinc/18/04/08/563180408.db2.gz ZBOFPUGFDSPMNK-JTHBVZDNSA-N 1 0 449.016 3.648 1 0 IHAFRO NC(=[NH2+])NCCCCN1c2ccccc2C(c2ccccc2)=N[C@@H](Cc2ccccc2)C1=O ZINC000002007346 562925510 /nfs/dbraw/zinc/92/55/10/562925510.db2.gz MKHOQLFGKJSOSQ-QHCPKHFHSA-N 1 0 439.563 3.745 1 0 IHAFRO CN1C(=O)c2ccccc2[C@@H](C(=O)NCCC[NH+]2CCCC2)[C@@H]1c1c[nH]c2ccccc21 ZINC000002469359 562928163 /nfs/dbraw/zinc/92/81/63/562928163.db2.gz IVLCNRIGUAXUJN-RPWUZVMVSA-N 1 0 430.552 3.681 3 0 IHAFRO COc1cc(-n2nnc3cc(-c4ccccc4)ccc3c2=O)ccc1OCC[NH+]1CCCC1 ZINC000003815930 562938607 /nfs/dbraw/zinc/93/86/07/562938607.db2.gz WYWMGBWLBPEQCO-UHFFFAOYSA-N 1 0 442.519 3.931 1 0 IHAFRO COc1ccc2c3c1O[C@H]1[C@@]34CC[NH2+][C@@H](C2)[C@]42CC[C@@]1(OC)[C@H]([C@](C)(O)C(C)(C)C)C2 ZINC000006018000 562945853 /nfs/dbraw/zinc/94/58/53/562945853.db2.gz GUFHEIAUPRGDNQ-YNZPFJPPSA-N 1 0 427.585 3.594 1 0 IHAFRO C[NH2+][C@@H](CC(C)C)C(=O)NCCc1c[nH]c2cc(Br)c(Br)cc12 ZINC000013312238 562985686 /nfs/dbraw/zinc/98/56/86/562985686.db2.gz KZJXTFYSFSJGRN-INIZCTEOSA-N 1 0 445.199 3.986 1 0 IHAFRO COC(=O)C1=CCC[N@H+](C[C@@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013449228 562987139 /nfs/dbraw/zinc/98/71/39/562987139.db2.gz QXQKGNURVHRKFL-KRWDZBQOSA-N 1 0 425.356 3.722 1 0 IHAFRO Cn1cc(C2=C(c3cn(CCC[NH+](C)C)c4ccccc34)C(=O)NC2=O)c2ccccc21 ZINC000013451587 562987455 /nfs/dbraw/zinc/98/74/55/562987455.db2.gz WHOOZDLAJIKMBZ-UHFFFAOYSA-N 1 0 426.520 3.652 1 0 aggregator IHAFRO Cc1c(C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C[C@H](O)C[NH+](C(C)C)C(C)C ZINC000013555953 562993091 /nfs/dbraw/zinc/99/30/91/562993091.db2.gz SRFHYDJFFURQPU-HSZRJFAPSA-N 1 0 435.568 3.658 1 0 IHAFRO Cc1c(C(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C[C@@H](O)C[NH2+]C(C)(C)C ZINC000013555992 562993111 /nfs/dbraw/zinc/99/31/11/562993111.db2.gz KUSGGGSLNMFDSU-QFIPXVFZSA-N 1 0 435.568 3.512 1 0 IHAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)c2ccccc2)CC1 ZINC000013555149 562993149 /nfs/dbraw/zinc/99/31/49/562993149.db2.gz JBWQROHYBATLJN-IZTPNPOGSA-N 1 0 433.596 3.638 1 0 IHAFRO COc1ccccc1N1CC[NH+](CCCC(=O)N[C@@H]2CCCc3cccc(OC)c32)CC1 ZINC000013586523 562995293 /nfs/dbraw/zinc/99/52/93/562995293.db2.gz JFMANZSFYXURGX-OAQYLSRUSA-N 1 0 437.584 3.800 1 0 IHAFRO COc1ccc([C@@H]2Cc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000013650830 562999183 /nfs/dbraw/zinc/99/91/83/562999183.db2.gz DFJKLTLXNZYVRM-UNMCSNQZSA-N 1 0 430.932 3.515 1 0 IHAFRO Oc1ccc2c3c1O[C@H]1[C@H](OCc4ccccc4)CC[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000013739893 563002943 /nfs/dbraw/zinc/00/29/43/563002943.db2.gz LLYKFTJDMLXUDK-KYJCGIAXSA-N 1 0 433.548 3.542 1 0 IHAFRO C[N@H+](CCOc1cn(-c2ccc(F)cc2)c2cc(Cl)ccc12)CCN1CCNC1=O ZINC000013758617 563004707 /nfs/dbraw/zinc/00/47/07/563004707.db2.gz DWVWCCIVOJGTTI-UHFFFAOYSA-N 1 0 430.911 3.759 1 0 IHAFRO NC(=[NH2+])c1ccc(-c2csc(NC3CC[NH+]([C@H](C(=O)[O-])c4ccccc4)CC3)n2)cc1 ZINC000013765822 563005588 /nfs/dbraw/zinc/00/55/88/563005588.db2.gz OMAAYMHIBIRDCS-FQEVSTJZSA-N 1 0 435.553 3.796 1 0 IHAFRO CCCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C[NH+]2CCCC2)C1 ZINC000013832122 563011380 /nfs/dbraw/zinc/01/13/80/563011380.db2.gz ZRGBDBQNZKZFDL-QGZVFWFLSA-N 1 0 442.387 3.691 1 0 IHAFRO C=CC(=O)N(CC[NH+](C)C)c1cc2c(cn1)ncnc2Nc1cccc(Br)c1 ZINC000013861825 563012878 /nfs/dbraw/zinc/01/28/78/563012878.db2.gz JXKNVASLVHCEQV-UHFFFAOYSA-N 1 0 441.333 3.612 1 0 IHAFRO COc1cccc(NC(=O)N2CCN[C@H](C[NH+]3CCC(Cc4ccc(F)cc4)CC3)C2)c1 ZINC000022924703 563025781 /nfs/dbraw/zinc/02/57/81/563025781.db2.gz MYEGDSXUBNEVSB-HSZRJFAPSA-N 1 0 440.563 3.595 1 0 IHAFRO O[C@H]1CCC[C@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927522 563026172 /nfs/dbraw/zinc/02/61/72/563026172.db2.gz UBLMDZRUCWDZNJ-URXFXBBRSA-N 1 0 430.539 3.849 1 0 IHAFRO COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(C(C)C)c[nH]3)cc2)cc1OC ZINC000026016596 563028544 /nfs/dbraw/zinc/02/85/44/563028544.db2.gz MNFXHOXNYLMXRT-FQEVSTJZSA-N 1 0 439.556 3.789 1 0 IHAFRO CC(C)c1ccc(S(=O)(=O)Nc2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1 ZINC000026832117 563037207 /nfs/dbraw/zinc/03/72/07/563037207.db2.gz WQAWGOAEJJIYFP-DEOSSOPVSA-N 1 0 439.581 3.872 1 0 IHAFRO COc1ccc([C@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC=O)cc1 ZINC000027730725 563046072 /nfs/dbraw/zinc/04/60/72/563046072.db2.gz VWJOIQMPGNLVCM-VQTJNVASSA-N 1 0 434.945 3.632 1 0 IHAFRO [NH2+]=C(c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1)N1CCCC1 ZINC000028235011 563052006 /nfs/dbraw/zinc/05/20/06/563052006.db2.gz JLIOHWNTJTXGTP-UHFFFAOYSA-N 1 0 447.449 3.767 1 0 IHAFRO CC[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(C1CCCCC1)c2=O ZINC000028641322 563060266 /nfs/dbraw/zinc/06/02/66/563060266.db2.gz QKLHYZWCYGEBKS-LJQANCHMSA-N 1 0 440.588 3.579 1 0 IHAFRO COc1ccccc1CO[C@H](c1cccc(I)c1)[C@H]1C[NH2+]CCO1 ZINC000028881292 563067876 /nfs/dbraw/zinc/06/78/76/563067876.db2.gz ROIAVNVAPGZKLU-RTBURBONSA-N 1 0 439.293 3.546 1 0 IHAFRO COc1ccc(N2C(=O)c3c4ccccc4n(C)c3[C@H]2O)cc1OCC[NH+]1CCC(C)CC1 ZINC000028818851 563065058 /nfs/dbraw/zinc/06/50/58/563065058.db2.gz AKJANOFIDXVZOZ-AREMUKBSSA-N 1 0 449.551 3.949 1 0 IHAFRO Cc1ccc(C(=O)N2CCN(c3ccc(OCCC[NH+]4CCCCC4)cc3)C(=O)C2)cc1 ZINC000028870191 563067479 /nfs/dbraw/zinc/06/74/79/563067479.db2.gz KHGOQUXTUPMUON-UHFFFAOYSA-N 1 0 435.568 3.739 1 0 IHAFRO Cc1nc2c(ccc3c2CC[N@H+](CCCSc2nnc(-c4ocnc4C)n2C)CC3)o1 ZINC000029127324 563074935 /nfs/dbraw/zinc/07/49/35/563074935.db2.gz AHTVKTAOAOXKMG-UHFFFAOYSA-N 1 0 438.557 3.811 1 0 IHAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5oc4c3=O)C[C@H]21 ZINC000029341624 563078425 /nfs/dbraw/zinc/07/84/25/563078425.db2.gz BGHNZJFYSHXJFO-KXBFYZLASA-N 1 0 431.492 3.519 1 0 IHAFRO COc1cccc2c3c([nH]c21)[C@@H]1Oc2c4c(ccc2O)C[C@H]2[N@@H+](CC5CC5)CC[C@]41[C@@]2(O)C3 ZINC000029417015 563080120 /nfs/dbraw/zinc/08/01/20/563080120.db2.gz UFSBESMXMNBZHB-BQRPEJFJSA-N 1 0 444.531 3.581 1 0 IHAFRO Cc1ccc(N2C[C@@H](C)[NH2+][C@@H](C)C2)cc1NS(=O)(=O)c1ccc(Br)cc1 ZINC000035998053 563090689 /nfs/dbraw/zinc/09/06/89/563090689.db2.gz NRPRDBQSPPCJFD-GASCZTMLSA-N 1 0 438.391 3.745 1 0 IHAFRO Cc1ncc(-c2ccnc(Nc3ccc(C(=O)N4CC[C@H]([NH2+]C5CC5)C4)cc3)n2)n1C(C)C ZINC000040393122 563100130 /nfs/dbraw/zinc/10/01/30/563100130.db2.gz RWVYOYMRKMXRCK-NRFANRHFSA-N 1 0 445.571 3.940 1 0 IHAFRO COc1cc2nc(N3CCC([NH+]4CCCC4)CC3)nc(N3CCCCC3)c2cc1OC ZINC000040401293 563100850 /nfs/dbraw/zinc/10/08/50/563100850.db2.gz FGLKSDXUPOMRLA-UHFFFAOYSA-N 1 0 425.577 3.702 1 0 IHAFRO C[NH2+]CCN1CN(c2ccccc2)C2(CCN(Cc3c(Cl)cccc3Cl)CC2)C1=O ZINC000040874231 563109289 /nfs/dbraw/zinc/10/92/89/563109289.db2.gz FACAOOJHBRIGQV-UHFFFAOYSA-N 1 0 447.410 3.854 1 0 IHAFRO COc1ccc(C(=O)NC2(c3ccccc3)CCN(c3cc(N)cc[nH+]3)CC2)c(OC)c1 ZINC000040955260 563114650 /nfs/dbraw/zinc/11/46/50/563114650.db2.gz RRNKSCCNNRENEU-UHFFFAOYSA-N 1 0 432.524 3.607 1 0 IHAFRO COc1cccc2c1O[C@H](c1ccc(OCCC[NH+]3CCCC3)cc1)[C@H](C)S2(=O)=O ZINC000043009050 563116349 /nfs/dbraw/zinc/11/63/49/563116349.db2.gz CHCVZZOPCAVWNV-JTSKRJEESA-N 1 0 431.554 3.856 1 0 IHAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)c4cc5ccccc5[nH]4)CC3)c2c1 ZINC000045227351 563125519 /nfs/dbraw/zinc/12/55/19/563125519.db2.gz CXFMYKAQPTZTMQ-VWLOTQADSA-N 1 0 444.535 3.653 1 0 IHAFRO CCOc1ncccc1C[N@@H+]1CC[C@H](N2CCc3cc(NC(=O)c4ccco4)ccc32)C1 ZINC000045334750 563131175 /nfs/dbraw/zinc/13/11/75/563131175.db2.gz KEUICHJCCLNBKT-NRFANRHFSA-N 1 0 432.524 3.963 1 0 IHAFRO COc1ccc(NC(=O)Cc2cccc(NC(=O)CC[C@@H]3CCC[NH2+]C3)c2)cc1OC ZINC000045384153 563133714 /nfs/dbraw/zinc/13/37/14/563133714.db2.gz IWHUGDMSMDVZOY-KRWDZBQOSA-N 1 0 425.529 3.603 1 0 IHAFRO C[NH+](C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccs4)cn23)c1 ZINC000061906376 563148565 /nfs/dbraw/zinc/14/85/65/563148565.db2.gz LHHRKPJCRXCTHQ-UHFFFAOYSA-N 1 0 433.537 3.590 3 0 IHAFRO COc1cccc(-c2cnc3c(NC=O)cc(-c4ccc(N5CC[NH+](C)CC5)cc4)cn23)c1 ZINC000061907665 563148824 /nfs/dbraw/zinc/14/88/24/563148824.db2.gz FSAWBYHXWPKNFM-UHFFFAOYSA-N 1 0 441.535 3.997 3 0 IHAFRO NS(=O)(=O)c1ccc(Nc2nc([C@H]([NH3+])Cc3ccc(C(F)(F)F)cc3)cs2)cc1 ZINC000061927596 563150203 /nfs/dbraw/zinc/15/02/03/563150203.db2.gz XPHMWBJXANJUFI-OAHLLOKOSA-N 1 0 442.488 3.795 3 0 IHAFRO O=C(Nc1ccn(CCC[NH2+]Cc2ccc3[nH]ccc3c2)c(=O)n1)OCc1ccccc1 ZINC000061936085 563150879 /nfs/dbraw/zinc/15/08/79/563150879.db2.gz BJWDPMIOVFRGKS-UHFFFAOYSA-N 1 0 431.496 3.653 3 0 IHAFRO Cc1nnc2n1-c1cccc(CC[NH+]3CCN(c4cccc5nc(C)ccc54)CC3)c1OC2 ZINC000064503943 563153912 /nfs/dbraw/zinc/15/39/12/563153912.db2.gz LMIGPJJYYRXPJA-UHFFFAOYSA-N 1 0 440.551 3.689 1 0 IHAFRO O=C1NCc2ccc(OCCC[NH+]3CCN(c4cccc5cccc(F)c54)CC3)c(F)c21 ZINC000064513562 563154198 /nfs/dbraw/zinc/15/41/98/563154198.db2.gz VNARQPRRKFLRCA-UHFFFAOYSA-N 1 0 437.490 3.953 1 0 IHAFRO Cc1ccc2c(cccc2N2CC[NH+](CCc3cccc(N4C(=O)CCC4=O)c3)CC2)n1 ZINC000066252314 563160180 /nfs/dbraw/zinc/16/01/80/563160180.db2.gz LONJUKJJLPCGGR-UHFFFAOYSA-N 1 0 428.536 3.561 1 0 IHAFRO CCC[C@@H](C)COc1ccc([C@H](CNC(=O)[C@H](C)[NH3+])NC(=O)[C@@H](C)c2ccccc2)cc1 ZINC000072316086 563168357 /nfs/dbraw/zinc/16/83/57/563168357.db2.gz QCKPKLARKJPDIF-XUJKJYMVSA-N 1 0 439.600 3.926 1 0 IHAFRO [NH3+]CCCCNC(=O)c1cc2c3cc(O)ccc3[nH]c2c(C(=O)c2c[nH]c3ccccc23)n1 ZINC000073139517 563168882 /nfs/dbraw/zinc/16/88/82/563168882.db2.gz OEKNWQXJPPBNEO-UHFFFAOYSA-N 1 0 441.491 3.603 1 0 IHAFRO CC(C)c1cc(C[NH2+]CCN2CCN(C(=O)c3cc(Cl)cc(Cl)c3)CC2)on1 ZINC000073258598 563171523 /nfs/dbraw/zinc/17/15/23/563171523.db2.gz RYXZIJAIELRSGS-UHFFFAOYSA-N 1 0 425.360 3.652 1 0 IHAFRO COc1ccccc1C[C@@H](C[NH+]1CCC2(CC1)OCCc1ccsc12)C(=O)N(C)C ZINC000084687312 563175702 /nfs/dbraw/zinc/17/57/02/563175702.db2.gz TXGNMJQHEWURGN-FQEVSTJZSA-N 1 0 428.598 3.568 1 0 IHAFRO [NH3+][C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccc(Cl)cc1 ZINC000088260748 563180082 /nfs/dbraw/zinc/18/00/82/563180082.db2.gz ZOANVEHALZVPOJ-DHIUTWEWSA-N 1 0 449.016 3.648 1 0 IHAFRO [NH3+][C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1Cl ZINC000088261158 563180362 /nfs/dbraw/zinc/18/03/62/563180362.db2.gz ZBOFPUGFDSPMNK-GMAHTHKFSA-N 1 0 449.016 3.648 1 0 IHAFRO C[C@@H]([NH2+][C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccn1 ZINC000095556410 563181509 /nfs/dbraw/zinc/18/15/09/563181509.db2.gz VEVPAKZDMBBUDM-JPYJTQIMSA-N 1 0 439.519 3.733 1 0 IHAFRO C[N@@H+]1CC[C@]23Cc4nc5cc(C(F)(F)F)ccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095562076 563182603 /nfs/dbraw/zinc/18/26/03/563182603.db2.gz XIPJGVRZHXTWEU-WXFUMESZSA-N 1 0 440.465 3.987 1 0 IHAFRO CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@@H]1CC(C)(C)Cc2oc(CC(C)(C)C)nc21 ZINC000095578393 563186793 /nfs/dbraw/zinc/18/67/93/563186793.db2.gz DYIGGBRCCOVEFU-PWRODBHTSA-N 1 0 441.616 3.975 1 0 IHAFRO C[N@@H+]1C[C@H](C(=O)Nc2cccnc2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1 ZINC000095579126 563186869 /nfs/dbraw/zinc/18/68/69/563186869.db2.gz XLDSEBOZYQOAHF-ULNQUZHKSA-N 1 0 441.535 3.600 1 0 IHAFRO O=c1[nH]c([C@@H]2C[NH2+]C[C@H]2c2ccc(C(F)(F)F)cc2)nc2ccc(-c3cn[nH]c3)cc12 ZINC000095589146 563189544 /nfs/dbraw/zinc/18/95/44/563189544.db2.gz OPAKYLFMNWKYEP-ZWKOTPCHSA-N 1 0 425.414 3.803 1 0 IHAFRO COc1ccc(CN(Cc2cc3ccccc3nc2OC)C[C@H](O)C[NH+]2CCCC2)cc1 ZINC000096939093 563200000 /nfs/dbraw/zinc/20/00/00/563200000.db2.gz HWBREBJMJGRVFS-HSZRJFAPSA-N 1 0 435.568 3.711 1 0 IHAFRO CCC(=O)CCCCC[C@H](NC(=O)C1C[NH+](C)C1)c1nc(-c2ccc3nccnc3c2)c[nH]1 ZINC000096941675 563200312 /nfs/dbraw/zinc/20/03/12/563200312.db2.gz FUSXUYPWBAGWGC-NRFANRHFSA-N 1 0 448.571 3.668 1 0 IHAFRO [NH3+]CCc1c[nH]c2ccc(OCC(=O)N3CCN(c4cccc5ccccc54)CC3)cc12 ZINC000003807836 132268103 /nfs/dbraw/zinc/26/81/03/132268103.db2.gz FYCXANKHKYEXTR-UHFFFAOYSA-N 1 0 428.536 3.550 1 0 IHAFRO COc1cc(NC(=O)C2CC2)c(Cl)cc1C(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000000600479 562918641 /nfs/dbraw/zinc/91/86/41/562918641.db2.gz CPVZPPFHQBIJNB-QGZVFWFLSA-N 1 0 427.932 3.701 1 0 IHAFRO O=C1[C@@H]2CCCC[C@@H]2C=NN1CCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000003807906 562938433 /nfs/dbraw/zinc/93/84/33/562938433.db2.gz BBONTYVGVUFBBF-RTBURBONSA-N 1 0 425.602 3.833 1 0 IHAFRO COc1ccc(C[N@@H+]2CCC[C@H](n3cc(C(=O)NC4CCCC4)nn3)C2)c2ccccc12 ZINC000012079707 562980818 /nfs/dbraw/zinc/98/08/18/562980818.db2.gz NCXSWEJEGNUSAF-FQEVSTJZSA-N 1 0 433.556 3.949 1 0 IHAFRO CS(=O)(=O)c1ccc(NC(=O)NCCC[NH+]2CCC(Cc3ccc(F)cc3)CC2)cc1 ZINC000013443534 562986644 /nfs/dbraw/zinc/98/66/44/562986644.db2.gz MFAUISNSRCVPAJ-UHFFFAOYSA-N 1 0 447.576 3.696 1 0 IHAFRO CCn1c(Cc2ccc(C(N)=[NH2+])cc2)nc2cc(NS(=O)(=O)c3ccccc3)ccc21 ZINC000013473158 562988197 /nfs/dbraw/zinc/98/81/97/562988197.db2.gz JJFACIIELWXJCG-UHFFFAOYSA-N 1 0 433.537 3.732 1 0 IHAFRO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cc(O)cc(C(=O)N(C)C)c2)c1F ZINC000013474037 562988595 /nfs/dbraw/zinc/98/85/95/562988595.db2.gz DQJSVLMAPDQKOZ-UHFFFAOYSA-N 1 0 442.422 3.944 1 0 IHAFRO C=Cn1cc(C2=C(c3nn(CCC[NH+](C)C)c4ccccc43)C(=O)NC2=O)c2ccccc21 ZINC000013611498 562997829 /nfs/dbraw/zinc/99/78/29/562997829.db2.gz IIMMUGRHSXMDBU-UHFFFAOYSA-N 1 0 439.519 3.610 1 0 IHAFRO COc1cccc2cc(C(=O)NCCCC[NH+]3CCN(c4nc5ccccc5[nH]4)CC3)oc21 ZINC000013679074 563000790 /nfs/dbraw/zinc/00/07/90/563000790.db2.gz BGNLEFFBMRBOQF-UHFFFAOYSA-N 1 0 447.539 3.650 1 0 IHAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)c(Cl)c1 ZINC000013686067 563001194 /nfs/dbraw/zinc/00/11/94/563001194.db2.gz PBINSYAGPJRURP-UHFFFAOYSA-N 1 0 431.949 3.539 1 0 IHAFRO CC(C)([NH3+])C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000013687587 563001222 /nfs/dbraw/zinc/00/12/22/563001222.db2.gz SEOCTGAGHDHXGZ-XMMPIXPASA-N 1 0 447.623 3.738 1 0 IHAFRO O=C(NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1)c1cccc2c1NCCC2 ZINC000013760429 563004890 /nfs/dbraw/zinc/00/48/90/563004890.db2.gz RPBVWEILTAVEHF-UHFFFAOYSA-N 1 0 449.624 3.987 1 0 IHAFRO Cc1cccc(C[NH+]2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1 ZINC000013835843 563012262 /nfs/dbraw/zinc/01/22/62/563012262.db2.gz HRBJAGYSTCJZLI-NLFFAJNJSA-N 1 0 443.538 3.794 1 0 IHAFRO CNc1nccc(-c2ccc(C(=O)N[C@H](C[NH3+])Cc3ccc(Cl)cc3Cl)s2)n1 ZINC000016052084 563020786 /nfs/dbraw/zinc/02/07/86/563020786.db2.gz HHOVRZGUSBMKKU-ZDUSSCGKSA-N 1 0 436.368 3.853 1 0 in-vivo IHAFRO COc1ccc([C@@H]2[C@@H](C(=O)NCC[NH+](C)C)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000020104111 563023567 /nfs/dbraw/zinc/02/35/67/563023567.db2.gz UWUUTKKGLWWIFR-LOSJGSFVSA-N 1 0 449.595 3.986 1 0 IHAFRO O=C1NCCN1CCC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026376657 563031172 /nfs/dbraw/zinc/03/11/72/563031172.db2.gz UIKUTSSOIQGDCL-LADGPHEKSA-N 1 0 440.538 3.779 1 0 IHAFRO COC(=O)C1=CCC[N@H+](C[C@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000027553281 563043558 /nfs/dbraw/zinc/04/35/58/563043558.db2.gz QXQKGNURVHRKFL-QGZVFWFLSA-N 1 0 425.356 3.722 1 0 IHAFRO CC(=O)Nc1ccccc1OC[C@@H](O)C[NH+]1CCC2(Cc3cc(Cl)ccc3O2)CC1 ZINC000034047110 563085368 /nfs/dbraw/zinc/08/53/68/563085368.db2.gz YPUJWISVZVZVNU-IBGZPJMESA-N 1 0 430.932 3.508 1 0 IHAFRO CC[C@H](C)Sc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCC[N@H+]23)cc1 ZINC000036382415 563093929 /nfs/dbraw/zinc/09/39/29/563093929.db2.gz WLVBJZNQSRUVTQ-QPQNEZIQSA-N 1 0 444.597 3.651 3 0 IHAFRO CC1(C)CC[C@@H]([NH+]2CCC3(CC2)C(=O)N(CCO)CN3c2ccccc2)c2ccccc21 ZINC000040406516 563101380 /nfs/dbraw/zinc/10/13/80/563101380.db2.gz WKHQHQNKNHJSFM-XMMPIXPASA-N 1 0 433.596 3.932 1 0 IHAFRO CN1CC[NH+](CCCN2N=C3/C(=C/c4ccccc4)COC[C@H]3[C@H]2c2ccccc2)CC1 ZINC000040646448 563105835 /nfs/dbraw/zinc/10/58/35/563105835.db2.gz NMJWDYVOSVBLEX-PHWXZADTSA-N 1 0 430.596 3.767 1 0 IHAFRO CCOP(=O)(CC[NH2+]C/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)OCC ZINC000040763157 563106426 /nfs/dbraw/zinc/10/64/26/563106426.db2.gz TWRLILMHDLIRME-RIYZIHGNSA-N 1 0 441.461 3.724 1 0 IHAFRO O[C@@H](C[NH2+]CCc1ccc(NC(=S)NC2CCCCC2)cc1)COc1ccccc1 ZINC000043118225 563118658 /nfs/dbraw/zinc/11/86/58/563118658.db2.gz PQQOTZRMWOYOJE-QFIPXVFZSA-N 1 0 427.614 3.878 1 0 IHAFRO Cc1ccc(CNC(=O)[C@H](CCC[NH3+])Nc2nc(NCC3CCCCC3)ncc2C)cc1 ZINC000045227990 563125640 /nfs/dbraw/zinc/12/56/40/563125640.db2.gz LOAFOBQABKEZDO-QFIPXVFZSA-N 1 0 438.620 3.921 1 0 IHAFRO C[NH2+][C@@H](C)C(=O)Nc1nc2c(s1)CC[C@@H]2C(=O)NC(c1ccccc1)c1ccccc1 ZINC000045256433 563127349 /nfs/dbraw/zinc/12/73/49/563127349.db2.gz CQEQWCFWGUVTQH-YJBOKZPZSA-N 1 0 434.565 3.625 1 0 IHAFRO COc1ccc(NC(=O)Cc2cccc(NC(=O)CC[C@H]3CCC[NH2+]C3)c2)cc1OC ZINC000045384158 563133699 /nfs/dbraw/zinc/13/36/99/563133699.db2.gz IWHUGDMSMDVZOY-QGZVFWFLSA-N 1 0 425.529 3.603 1 0 IHAFRO COc1ccc([C@]23C[C@H]2C[N@H+](CCCSc2nnc(-c4ocnc4C)n2C)C3)cc1 ZINC000049021969 563135740 /nfs/dbraw/zinc/13/57/40/563135740.db2.gz AVTONHYDPSFOLQ-HTAPYJJXSA-N 1 0 425.558 3.543 1 0 IHAFRO C[C@@H]1CN([C@H](c2nnnn2Cc2ccccc2)c2ccc(F)cc2)C[C@H](C)[N@H+]1C1CCC1 ZINC000058590840 563145436 /nfs/dbraw/zinc/14/54/36/563145436.db2.gz ZICGCWZRKDXTNP-GLDPYIMESA-N 1 0 434.563 3.897 1 0 IHAFRO O=C(c1ccc(-c2cnc3ccc(NCC4CC4)nn32)cc1)N1CCC[C@@H]1C[NH+]1CCCC1 ZINC000058591385 563145538 /nfs/dbraw/zinc/14/55/38/563145538.db2.gz BDKNLPOMCCBPEW-JOCHJYFZSA-N 1 0 444.583 3.919 1 0 IHAFRO CN(C[C@H]1CCCC[NH2+]1)C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000059901480 563146936 /nfs/dbraw/zinc/14/69/36/563146936.db2.gz VZPKOIKDVCIVAN-GFCCVEGCSA-N 1 0 428.373 3.783 1 0 IHAFRO COc1cccc(C[N@H+](C)CCCn2ccc(NC(=O)OCc3ccccc3)nc2=O)c1 ZINC000061936075 563150909 /nfs/dbraw/zinc/15/09/09/563150909.db2.gz MVQRPAXNRDIPIS-UHFFFAOYSA-N 1 0 436.512 3.523 3 0 IHAFRO C[NH2+][C@@H](C)C(=O)N[C@H]1CCCCN(Cc2nc(-c3ccccc3)c(-c3ccccc3)o2)C1=O ZINC000064654153 563156545 /nfs/dbraw/zinc/15/65/45/563156545.db2.gz IXLIUXUGZNWEAQ-RXVVDRJESA-N 1 0 446.551 3.614 1 0 IHAFRO COC(=O)CCCCC[NH+]1CCC(CNC(=O)c2c3ccccc3n3c2OCCC3)CC1 ZINC000066251580 563159925 /nfs/dbraw/zinc/15/99/25/563159925.db2.gz RNXYMZNGMNWKMC-UHFFFAOYSA-N 1 0 441.572 3.599 1 0 IHAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1 ZINC000072181226 563167167 /nfs/dbraw/zinc/16/71/67/563167167.db2.gz CTVXXXLPYWOUHW-IBGZPJMESA-N 1 0 434.544 3.658 1 0 IHAFRO Cc1ncc(-c2ccccc2CCNC(=O)c2ccc(C[NH2+]CCC(F)(F)F)nc2)cn1 ZINC000095560088 563182112 /nfs/dbraw/zinc/18/21/12/563182112.db2.gz VLDFXEZOZNXAOY-UHFFFAOYSA-N 1 0 443.473 3.862 1 0 IHAFRO CC(C)(C)NC(=O)NCC[N@@H+]1CCC[C@@H](CNC(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000095587117 563189354 /nfs/dbraw/zinc/18/93/54/563189354.db2.gz OVWZOKIZJAFDHH-AWEZNQCLSA-N 1 0 429.392 3.533 1 0 IHAFRO CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(Cl)cc3C2)C1 ZINC000095594112 563190927 /nfs/dbraw/zinc/19/09/27/563190927.db2.gz VMJUDXSWGXRDCN-BKSKZGTRSA-N 1 0 432.992 3.567 1 0 IHAFRO CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(C4CC[NH2+]CC4)c4cc(F)ccc43)nc12 ZINC000095604195 563193636 /nfs/dbraw/zinc/19/36/36/563193636.db2.gz MTALYIZKNIEGKI-UHFFFAOYSA-N 1 0 435.507 3.567 1 0 IHAFRO COc1ccc(CNc2cccn3nc(Nc4ccc(N5CC[NH+](C)CC5)cc4)nc23)cc1 ZINC000096169891 563195455 /nfs/dbraw/zinc/19/54/55/563195455.db2.gz UXVQXUTVJBZQLM-UHFFFAOYSA-N 1 0 443.555 3.845 1 0 IHAFRO CNc1ccccc1C(=[NH2+])CN1CCCC2(CCN(c3cnc4ccccc4n3)CC2)C1=O ZINC000096173180 563195865 /nfs/dbraw/zinc/19/58/65/563195865.db2.gz NDGPRBJANYIAJL-UHFFFAOYSA-N 1 0 442.567 3.949 1 0 IHAFRO CC[NH+](CC)C[C@@H](O)CN(Cc1ccc(OC)cc1)Cc1cc2ccccc2nc1OC ZINC000096939078 563199955 /nfs/dbraw/zinc/19/99/55/563199955.db2.gz CVBHIRIOQQPBCH-HSZRJFAPSA-N 1 0 437.584 3.957 1 0 IHAFRO COC[C@@H](C)[NH2+]Cc1cc2ccc(OC)cc2nc1N1CCN(c2ccc(F)cc2)CC1 ZINC000012026074 536550851 /nfs/dbraw/zinc/55/08/51/536550851.db2.gz ACIFSDKVAYNCNV-GOSISDBHSA-N 1 0 438.547 3.834 1 0 IHAFRO CC(=[NH2+])N1CC[C@H](Oc2ccc([C@@H](Cc3ccc4ccc(C(N)=[NH2+])cc4c3)C(=O)[O-])cc2)C1 ZINC000000606794 562918801 /nfs/dbraw/zinc/91/88/01/562918801.db2.gz AGRCGQSFFMCBRE-BJKOFHAPSA-N 1 0 444.535 3.985 1 0 IHAFRO CN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2CCCC2)[C@@H]1c1c[nH]c2ccccc21 ZINC000002469356 562928087 /nfs/dbraw/zinc/92/80/87/562928087.db2.gz IVLCNRIGUAXUJN-ZEQRLZLVSA-N 1 0 430.552 3.681 3 0 IHAFRO [NH3+][C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1 ZINC000003818897 562938709 /nfs/dbraw/zinc/93/87/09/562938709.db2.gz VADQRJNCGGKONM-OAQYLSRUSA-N 1 0 429.996 3.691 1 0 IHAFRO C[C@H]1c2c3cc(C(F)(F)F)ccc3[nH]c2C[C@H]2CC[N@@H+](CCN3CCOCC3=O)C[C@H]12 ZINC000003989935 562940466 /nfs/dbraw/zinc/94/04/66/562940466.db2.gz YFWHVNXTRQFUSK-IIDMSEBBSA-N 1 0 435.490 3.643 1 0 IHAFRO O[C@H]1Cc2cccc(I)c2C[C@@H]1[NH+]1CCC(c2ccccc2)CC1 ZINC000004634231 562943459 /nfs/dbraw/zinc/94/34/59/562943459.db2.gz FHYAUNJNVMGZQN-SFTDATJTSA-N 1 0 433.333 3.999 1 0 IHAFRO COc1ccc(C[N@@H+]2CCC[C@@H](n3cc(C(=O)NC4CCCC4)nn3)C2)c2ccccc12 ZINC000012079706 562980792 /nfs/dbraw/zinc/98/07/92/562980792.db2.gz NCXSWEJEGNUSAF-HXUWFJFHSA-N 1 0 433.556 3.949 1 0 IHAFRO O=C(c1ccccc1)c1ccccc1OC[C@H](O)C[NH+]1CCC(O)(c2ccccc2)CC1 ZINC000013529196 562991923 /nfs/dbraw/zinc/99/19/23/562991923.db2.gz KNWQIFLHCZAXAN-HSZRJFAPSA-N 1 0 431.532 3.641 1 0 IHAFRO C[C@@H](CN1C2=[NH+]C[C@H](C)N2C[C@H]1Cc1ccc(O)cc1)NC(=O)CCC1CCCCC1 ZINC000013545602 562992701 /nfs/dbraw/zinc/99/27/01/562992701.db2.gz PXBNFBHGOQJDOL-CNNODRBYSA-N 1 0 426.605 3.544 3 0 IHAFRO CC(C)[C@H]1C[NH+]=C2N(CCNC(=O)CCC3CCCCC3)[C@H](Cc3ccc(O)cc3)CN21 ZINC000013545633 562992827 /nfs/dbraw/zinc/99/28/27/562992827.db2.gz LIZHCFXJVIDNIV-ISKFKSNPSA-N 1 0 440.632 3.792 3 0 IHAFRO Cc1cccn2c(C[NH2+]CC3(c4ccccc4)CCCC3)c(C(=O)N3CCOCC3)nc12 ZINC000013595839 562996640 /nfs/dbraw/zinc/99/66/40/562996640.db2.gz VVQUZBZJWKXBOA-UHFFFAOYSA-N 1 0 432.568 3.717 3 0 IHAFRO CCC[N@H+](CCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(OC)c2C1 ZINC000013737066 563002437 /nfs/dbraw/zinc/00/24/37/563002437.db2.gz AGKVXTQIBHAKGE-LJQANCHMSA-N 1 0 428.573 3.810 1 0 IHAFRO O=C1[C@H]2CCCC[C@@H]2C=NN1CCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013738141 563002756 /nfs/dbraw/zinc/00/27/56/563002756.db2.gz BBONTYVGVUFBBF-MOPGFXCFSA-N 1 0 425.602 3.833 1 0 IHAFRO NC(=[NH2+])c1ccc(-c2csc(NC3CC[NH+]([C@@H](C(=O)[O-])c4ccccc4)CC3)n2)cc1 ZINC000013765819 563005626 /nfs/dbraw/zinc/00/56/26/563005626.db2.gz OMAAYMHIBIRDCS-HXUWFJFHSA-N 1 0 435.553 3.796 1 0 IHAFRO O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(C[NH2+]Cc2cccc(-n3cccn3)n2)CC1 ZINC000013797314 563007500 /nfs/dbraw/zinc/00/75/00/563007500.db2.gz WGGCKIOKOAQRNS-UHFFFAOYSA-N 1 0 445.901 3.794 1 0 IHAFRO Fc1ccc([C@@H](c2nnnn2Cc2cccs2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000019343839 563022560 /nfs/dbraw/zinc/02/25/60/563022560.db2.gz TVTTUIXLOHKOCR-QFIPXVFZSA-N 1 0 440.592 3.962 3 0 IHAFRO CCCOC(=O)c1cc(NC(=O)c2cccs2)ccc1OC[C@H](O)C[NH2+]C(C)(C)C ZINC000025978754 563027865 /nfs/dbraw/zinc/02/78/65/563027865.db2.gz JQKOBLCEKYXRTO-MRXNPFEDSA-N 1 0 434.558 3.695 1 0 IHAFRO Cn1nc(C2=CC[N@H+](CC[C@@H]3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21 ZINC000026495823 563032612 /nfs/dbraw/zinc/03/26/12/563032612.db2.gz MWMKLQFOQVUILF-QHCPKHFHSA-N 1 0 434.515 3.605 1 0 IHAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)C2CCCCC2)ccc1O ZINC000026819743 563036826 /nfs/dbraw/zinc/03/68/26/563036826.db2.gz UCWYEMSGRCWGMV-OFNKIYASSA-N 1 0 432.586 3.578 1 0 IHAFRO O=C1CC2(CCCC2)CC(=O)N1CCCC[NH+]1CCN([C@H]2SNc3ccccc32)CC1 ZINC000027193545 563040393 /nfs/dbraw/zinc/04/03/93/563040393.db2.gz ONENSZCCSWSBCA-QHCPKHFHSA-N 1 0 442.629 3.866 1 0 IHAFRO C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(Oc2ccccc2)cc1 ZINC000027204204 563040692 /nfs/dbraw/zinc/04/06/92/563040692.db2.gz QQCQTZMFSIPMBC-INIZCTEOSA-N 1 0 431.496 3.762 1 0 IHAFRO C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1cccc(OCc2ccccc2)c1 ZINC000027205746 563040812 /nfs/dbraw/zinc/04/08/12/563040812.db2.gz QORDBJCUPBOKCN-KRWDZBQOSA-N 1 0 445.523 3.549 1 0 IHAFRO COc1ccccc1N1CC[NH+](CC[C@H]2OCCCc3cc(OC)c(OC)cc32)CC1 ZINC000027730658 563046126 /nfs/dbraw/zinc/04/61/26/563046126.db2.gz BWDQPBYAJZQXEG-JOCHJYFZSA-N 1 0 426.557 3.929 1 0 IHAFRO COc1ccc([C@H]2Sc3c(F)cccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027734910 563046330 /nfs/dbraw/zinc/04/63/30/563046330.db2.gz KIJGKBAEJLZRTN-WOJBJXKFSA-N 1 0 432.517 3.508 1 0 IHAFRO Nc1ccc(S(=O)(=O)n2cc(C3=CC[NH2+]CC3)c3cc(Br)ccc32)cc1 ZINC000028131242 563051344 /nfs/dbraw/zinc/05/13/44/563051344.db2.gz ZSBJHKSWXPYBKP-UHFFFAOYSA-N 1 0 432.343 3.600 1 0 IHAFRO CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCCN3C(=O)C[N@H+](C)CCc1ccccc1 ZINC000028331779 563052500 /nfs/dbraw/zinc/05/25/00/563052500.db2.gz FTYRQZBZISFULX-OREGWCPLSA-N 1 0 431.580 3.506 1 0 IHAFRO COC(=O)CN1c2ccccc2C2(CC[NH+](Cc3ccc(C(F)(F)F)cc3)CC2)C1=O ZINC000028527326 563057048 /nfs/dbraw/zinc/05/70/48/563057048.db2.gz DCWFNQNFMSENOI-UHFFFAOYSA-N 1 0 432.442 3.759 1 0 IHAFRO CCOc1ccccc1O[C@@H](c1cccc(I)c1)[C@@H]1C[NH2+]CCO1 ZINC000028881180 563067791 /nfs/dbraw/zinc/06/77/91/563067791.db2.gz HSWOQTIYXJOYJD-OALUTQOASA-N 1 0 439.293 3.798 1 0 IHAFRO COc1ccc2nccc(-n3ncc4c3CC[C@H]([NH2+]Cc3ccc5c(c3)OCCO5)C4)c2c1 ZINC000028703196 563061599 /nfs/dbraw/zinc/06/15/99/563061599.db2.gz MVWGUNGHFFTYIP-IBGZPJMESA-N 1 0 442.519 3.847 1 0 IHAFRO COc1ccc2nccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(c3)OCCO5)C4)c2c1 ZINC000028703192 563061611 /nfs/dbraw/zinc/06/16/11/563061611.db2.gz FGNGPJZCJPWKPC-IBGZPJMESA-N 1 0 442.519 3.847 1 0 IHAFRO Cc1ccccc1CN1C(=O)c2ccc(C(=O)NCCC[N@H+]3CCCC[C@@H]3C)cc2C1=O ZINC000028884506 563067887 /nfs/dbraw/zinc/06/78/87/563067887.db2.gz VMDRHWWGFIRJOI-IBGZPJMESA-N 1 0 433.552 3.786 1 0 IHAFRO O=C([C@H]1C[NH2+]CCO1)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 ZINC000029125341 563074229 /nfs/dbraw/zinc/07/42/29/563074229.db2.gz VFHXHWPVNXOJOY-HSZRJFAPSA-N 1 0 434.515 3.577 1 0 IHAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2CCc3cc4onc(C)c4cc3CC2)n1C ZINC000029126996 563074819 /nfs/dbraw/zinc/07/48/19/563074819.db2.gz VPCYWMAVRBKXBM-UHFFFAOYSA-N 1 0 438.557 3.811 1 0 IHAFRO O=S1(=O)c2ccccc2CN1CC[NH+]1CCC(Cc2c[nH]c3ccc(F)cc23)CC1 ZINC000029560600 563082277 /nfs/dbraw/zinc/08/22/77/563082277.db2.gz WABVGRGYPGCSGJ-UHFFFAOYSA-N 1 0 427.545 3.766 1 0 IHAFRO COc1cc(NC(=O)c2cc(OCCC[NH+](C)C)nn2Cc2ccccc2)cc(OC)c1 ZINC000040631310 563105649 /nfs/dbraw/zinc/10/56/49/563105649.db2.gz BTHPCRJYOIKZFS-UHFFFAOYSA-N 1 0 438.528 3.531 1 0 IHAFRO COC(=O)c1coc2c1C(=O)C[C@H](C[NH+]1CCC(c3noc4cc(F)ccc43)CC1)C2 ZINC000040866996 563108887 /nfs/dbraw/zinc/10/88/87/563108887.db2.gz HMILUIFVMYFSEQ-ZDUSSCGKSA-N 1 0 426.444 3.971 1 0 IHAFRO CC(=O)OCC(=O)NC1CC[NH+](Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1 ZINC000040933307 563112236 /nfs/dbraw/zinc/11/22/36/563112236.db2.gz GACNDIIZOZQWCU-UHFFFAOYSA-N 1 0 439.537 3.732 1 0 IHAFRO Cc1cccc(N2CC[NH+](CCCN3C(=O)C[C@@H](c4ccccc4Cl)C3=O)CC2)c1 ZINC000042888996 563116003 /nfs/dbraw/zinc/11/60/03/563116003.db2.gz BEZUVPRKLWXQQX-NRFANRHFSA-N 1 0 425.960 3.703 1 0 IHAFRO O=C(NC1CCC([NH+]2CCN(c3cccc4[nH]ccc43)CC2)CC1)c1cc2cccnc2[nH]1 ZINC000045167320 563122352 /nfs/dbraw/zinc/12/23/52/563122352.db2.gz UYFZZHICWJACNW-UHFFFAOYSA-N 1 0 442.567 3.907 1 0 IHAFRO CCC[NH2+]Cc1ccc(-c2ccc(CN(CCOC)C(=O)C[C@H]3CCCC3=O)cc2)nc1 ZINC000045167036 563122369 /nfs/dbraw/zinc/12/23/69/563122369.db2.gz SSISOTHZXIJKFO-HSZRJFAPSA-N 1 0 437.584 3.983 1 0 IHAFRO CCC[NH2+]Cc1ccc(-c2ccc(CN(CCOC)C(=O)C[C@@H]3CCCC3=O)cc2)nc1 ZINC000045167034 563122386 /nfs/dbraw/zinc/12/23/86/563122386.db2.gz SSISOTHZXIJKFO-QHCPKHFHSA-N 1 0 437.584 3.983 1 0 IHAFRO C[NH+](C)CCNC(=O)Nc1ccc2c(c1)nccc2-c1c(-c2ccccn2)nn2c1CCC2 ZINC000045244952 563126317 /nfs/dbraw/zinc/12/63/17/563126317.db2.gz DPXLCXOTWYKETD-UHFFFAOYSA-N 1 0 441.539 3.790 1 0 IHAFRO Cc1cccc(OCCCC[N@@H+](C)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)c1 ZINC000048998905 563135089 /nfs/dbraw/zinc/13/50/89/563135089.db2.gz XIUAJWINJVZXDA-HSZRJFAPSA-N 1 0 430.499 3.544 1 0 IHAFRO CC(C)[NH+]1CCC(NC(=O)c2ccc3c(c2)-c2nc(N)nc(-c4ccccc4)c2C3=O)CC1 ZINC000049052357 563136967 /nfs/dbraw/zinc/13/69/67/563136967.db2.gz ZUNBFPQTZYAJAK-UHFFFAOYSA-N 1 0 441.535 3.540 1 0 IHAFRO O=C(C1CC[NH+]([C@@H]2Cc3ccccc3C[C@H]2O)CC1)N1CCC(Cc2ccccc2)CC1 ZINC000049067820 563137342 /nfs/dbraw/zinc/13/73/42/563137342.db2.gz ZEFMADFFEYXWGY-KAYWLYCHSA-N 1 0 432.608 3.708 1 0 IHAFRO O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1C[NH2+]C[C@H]1c1ccc(Br)cc1 ZINC000049111620 563138258 /nfs/dbraw/zinc/13/82/58/563138258.db2.gz NEHGHSXICYDAEU-HOTGVXAUSA-N 1 0 446.732 3.886 1 0 IHAFRO COc1ccc(CCNC(=O)Nc2nc([C@@H]([NH3+])Cc3ccccc3)cs2)cc1OC ZINC000061927021 563150119 /nfs/dbraw/zinc/15/01/19/563150119.db2.gz CCBWHEHUDBRFKO-KRWDZBQOSA-N 1 0 426.542 3.767 3 0 IHAFRO Cc1cccc(-c2c(-c3ccncc3)nc(NC[C@@H]([NH3+])Cc3ccccc3)n(C)c2=O)c1 ZINC000063539622 563152395 /nfs/dbraw/zinc/15/23/95/563152395.db2.gz PEEMSUJXJVLHFP-QFIPXVFZSA-N 1 0 425.536 3.800 1 0 IHAFRO O=C(Nc1cccc(OCCCCN2CC[NH2+]CC2)c1)NC12CC3CC(CC(C3)C1)C2 ZINC000066058897 563156883 /nfs/dbraw/zinc/15/68/83/563156883.db2.gz JCWUXIBHRNZIGS-UHFFFAOYSA-N 1 0 426.605 3.841 1 0 IHAFRO CC(C)[C@H](NC(=O)[C@H](C)[NH3+])c1nc(C(=O)NCc2ccccc2)c(-c2ccccc2)s1 ZINC000066075469 563157410 /nfs/dbraw/zinc/15/74/10/563157410.db2.gz PHBRQOJJZGXNFW-LPHOPBHVSA-N 1 0 436.581 3.901 1 0 IHAFRO O=c1ccc2ccc(OCCCC[NH+]3CCN(c4ccccc4OCCF)CC3)cc2[nH]1 ZINC000072111515 563163434 /nfs/dbraw/zinc/16/34/34/563163434.db2.gz ISUNUPFSUDXDKD-UHFFFAOYSA-N 1 0 439.531 3.858 1 0 IHAFRO O=C1CCc2ccc(OCCCC[NH+]3CCN(c4ccccc4OCCF)CC3)cc2N1 ZINC000072112249 563163442 /nfs/dbraw/zinc/16/34/42/563163442.db2.gz VFOIGDCCMUEJDD-UHFFFAOYSA-N 1 0 441.547 3.901 1 0 IHAFRO O=C([C@H]1C[NH2+]CC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1c[nH]c2cccc(F)c12)C1CC1 ZINC000073138494 563168711 /nfs/dbraw/zinc/16/87/11/563168711.db2.gz ZGIDCXXYEXOUKL-OSPHWJPCSA-N 1 0 443.469 3.574 1 0 IHAFRO [NH3+]CCCCNC(=O)c1cc2c3ccccc3[nH]c2c(C(=O)c2c[nH]c3ccccc23)n1 ZINC000073141055 563168966 /nfs/dbraw/zinc/16/89/66/563168966.db2.gz FEZZHYNRIZMFKH-UHFFFAOYSA-N 1 0 425.492 3.897 1 0 IHAFRO Cc1cnc(N2CC[NH2+][C@@H](Cc3ccccc3)C2)nc1Oc1ccc(-n2ccnc2)cc1 ZINC000084672327 563175550 /nfs/dbraw/zinc/17/55/50/563175550.db2.gz FZGAROJHPFTZQK-NRFANRHFSA-N 1 0 426.524 3.784 1 0 IHAFRO COc1ccccc1C[C@H](C[NH+]1CCC2(CC1)OCCc1ccsc12)C(=O)N(C)C ZINC000084687313 563175667 /nfs/dbraw/zinc/17/56/67/563175667.db2.gz TXGNMJQHEWURGN-HXUWFJFHSA-N 1 0 428.598 3.568 1 0 IHAFRO Cc1nn(S(=O)(=O)c2ccc(F)c(NC3CC[NH+](C)CC3)c2)c2ccc(Cl)cc12 ZINC000095565999 563183398 /nfs/dbraw/zinc/18/33/98/563183398.db2.gz PISUOCIYCAQPMO-UHFFFAOYSA-N 1 0 436.940 3.880 1 0 IHAFRO C[N@@H+]1C[C@H](C(=O)Nc2ccccn2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1 ZINC000095576459 563186067 /nfs/dbraw/zinc/18/60/67/563186067.db2.gz BNLNBQICFQHLMN-HAOIUOIRSA-N 1 0 441.535 3.600 1 0 IHAFRO OC[C@@H]1[C@@H](c2ccccc2)C2(CN(Cc3ccc4c(c3)OCO4)C2)[N@@H+]1Cc1ccccc1 ZINC000095796410 563194599 /nfs/dbraw/zinc/19/45/99/563194599.db2.gz LYMFIZYTKXXRHB-ZEQKJWHPSA-N 1 0 428.532 3.630 1 0 IHAFRO COc1ccccc1CNc1cccn2nc(Nc3ccc(N4CC[NH+](C)CC4)cc3)nc12 ZINC000096169887 563195426 /nfs/dbraw/zinc/19/54/26/563195426.db2.gz IVIRENTUOCBACV-UHFFFAOYSA-N 1 0 443.555 3.845 1 0 IHAFRO COc1ccccc1CNc1cccn2nc(Nc3cccc(N4CC[NH+](C)CC4)c3)nc12 ZINC000096169888 563195492 /nfs/dbraw/zinc/19/54/92/563195492.db2.gz DHEIXKMEIJGYCU-UHFFFAOYSA-N 1 0 443.555 3.845 1 0 IHAFRO C[C@H]1CCC[N@@H+]1[C@@H]1CCN(c2ccc(NC(=O)c3ccc(CN4CCOCC4)cc3)cc2)C1 ZINC000096929225 563198501 /nfs/dbraw/zinc/19/85/01/563198501.db2.gz JQCBSJURRVBDRO-HFZDXXHNSA-N 1 0 448.611 3.834 1 0 IHAFRO C[C@H]1CC[C@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000095912388 291373216 /nfs/dbraw/zinc/37/32/16/291373216.db2.gz IUKLSMSEHKDIIP-HWNMNMRKSA-N 1 0 431.661 3.678 1 0 biogenic,in-vitro IHAFRO C[C@@H]1C[C@H](O)[C@H]2[C@H](C)[C@H]3CC[C@H]4C5=C([C@H](O)[C@H]4[C@@H]3C[N@@H+]2C1)[C@@]1(C)CC[C@H](O)C[C@H]1CC5 ZINC000085510824 291372902 /nfs/dbraw/zinc/37/29/02/291372902.db2.gz FDIPAIOIWFYCSP-ABWMRTNFSA-N 1 0 429.645 3.598 1 0 biogenic,in-vitro IHAFRO Cc1c(C(=O)NCc2ccccc2Cl)sc2nc(C)nc(N3CC[NH+](C)CC3)c12 ZINC000002912106 132258571 /nfs/dbraw/zinc/25/85/71/132258571.db2.gz ORMXUMAMUJYHMI-UHFFFAOYSA-N 1 0 429.977 3.643 1 0 IHAFRO CC(C)(C)OC(=O)NCC(=O)N(CCc1ccc(Cl)c(Cl)c1)CC[NH+]1CCCC1 ZINC000006010402 562945819 /nfs/dbraw/zinc/94/58/19/562945819.db2.gz CKJMXSMLMATIMK-UHFFFAOYSA-N 1 0 444.403 3.985 1 0 IHAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cnn(-c2nccc(-c3cc4ccccc4o3)n2)c1C ZINC000012078088 562980667 /nfs/dbraw/zinc/98/06/67/562980667.db2.gz HWRWKMDIWYPGQV-GOSISDBHSA-N 1 0 430.512 3.598 1 0 IHAFRO COc1ccc(C(=O)NC[C@H](C)Oc2cccnc2)cc1OC1CC[NH+](C(C)C)CC1 ZINC000012308702 562981087 /nfs/dbraw/zinc/98/10/87/562981087.db2.gz BSZAGKQVZVHTGI-SFHVURJKSA-N 1 0 427.545 3.539 1 0 IHAFRO C[C@H]1[NH2+]CCN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)[C@H]1C ZINC000013796217 563007368 /nfs/dbraw/zinc/00/73/68/563007368.db2.gz SXXBAKJGMRVJNF-KGLIPLIRSA-N 1 0 445.951 3.603 1 0 IHAFRO COc1ccc2c(c1O)[C@]13CC[N@@H+](CC4CC4)[C@H](C2)[C@]1(O)Cc1c2ccccc2[nH]c1C3 ZINC000013797336 563007506 /nfs/dbraw/zinc/00/75/06/563007506.db2.gz OMHXWRGUGZGUGA-XSBVVTFOSA-N 1 0 430.548 3.690 1 0 IHAFRO COc1ccc(NC(=O)NCCC2CC[NH+](C[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000013813638 563009068 /nfs/dbraw/zinc/00/90/68/563009068.db2.gz ROHZYDZHQKABEJ-OAQYLSRUSA-N 1 0 425.529 3.759 1 0 IHAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)CN1C(=O)/C(=C/c2ccccc2F)Sc2ccccc21 ZINC000020181166 563023941 /nfs/dbraw/zinc/02/39/41/563023941.db2.gz RWUXXIGECWEONS-GFHXCNCHSA-N 1 0 439.556 3.906 1 0 IHAFRO COc1cc2c(cc1OCCN1CC[NH+](C)CC1)ncnc2Nc1ccc(Cl)cc1F ZINC000022450939 563025587 /nfs/dbraw/zinc/02/55/87/563025587.db2.gz GSFNVLNOUTVLFC-UHFFFAOYSA-N 1 0 445.926 3.801 1 0 IHAFRO CC(C)OC(=O)c1cc(NC(=O)c2cccs2)ccc1OC[C@H](O)C[NH2+]C(C)(C)C ZINC000025982979 563027959 /nfs/dbraw/zinc/02/79/59/563027959.db2.gz VNLBAEAUVRLVPP-MRXNPFEDSA-N 1 0 434.558 3.693 1 0 IHAFRO O=C1NCCN1CCC[NH+]1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026376659 563031136 /nfs/dbraw/zinc/03/11/36/563031136.db2.gz UIKUTSSOIQGDCL-ISKFKSNPSA-N 1 0 440.538 3.779 1 0 IHAFRO O[C@H](Cn1cnc2ccccc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576046 563033600 /nfs/dbraw/zinc/03/36/00/563033600.db2.gz VJQGEEWWQQUPMG-DEOSSOPVSA-N 1 0 426.564 3.804 1 0 IHAFRO C[C@H](CCc1ccc2c(c1)OCO2)[NH2+]C[C@@H](O)c1ccc(O)c(C(=O)NCC(C)(C)C)c1 ZINC000026982128 563038489 /nfs/dbraw/zinc/03/84/89/563038489.db2.gz HPHCNCWHKYFUKD-IIBYNOLFSA-N 1 0 442.556 3.541 1 0 IHAFRO CC(C)(C)C(=O)NCCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000027643783 563045080 /nfs/dbraw/zinc/04/50/80/563045080.db2.gz SCGFBQVQYYMKJQ-UHFFFAOYSA-N 1 0 446.039 3.860 1 0 IHAFRO COc1cc(N(C)C(C)=O)c(Cl)cc1C(=O)NC[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000027985538 563048784 /nfs/dbraw/zinc/04/87/84/563048784.db2.gz PCPQHGBAGOWPLH-GOSISDBHSA-N 1 0 429.948 3.583 1 0 IHAFRO COc1cc2nc3c(c4c2c(c1OC)N(C(C)=O)CC4)CCc1cc(OCCC[NH3+])ccc1-3 ZINC000028018825 563049942 /nfs/dbraw/zinc/04/99/42/563049942.db2.gz GPYZPKNSOGHHNE-UHFFFAOYSA-N 1 0 447.535 3.654 1 0 IHAFRO COc1ccc(S(=O)(=O)n2c3ccc(OC)cc3c3c2CCC[C@H]3C[NH+](C)C)cc1 ZINC000028105377 563050752 /nfs/dbraw/zinc/05/07/52/563050752.db2.gz WIZPZSPDDVRVEJ-INIZCTEOSA-N 1 0 428.554 3.877 1 0 IHAFRO COc1ccc(-c2nc3cc4c5c(cccc5C(=O)N(CC[NH+](C)C)C4=O)c3[nH]2)cc1OC ZINC000028825873 563066339 /nfs/dbraw/zinc/06/63/39/563066339.db2.gz RWQSRAMFGPTUAB-UHFFFAOYSA-N 1 0 444.491 3.558 1 0 IHAFRO O=C1[C@H]2CC=CC[C@@H]2C(=O)N1CCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000028876268 563067608 /nfs/dbraw/zinc/06/76/08/563067608.db2.gz QNXBNMZKKDROGR-PMACEKPBSA-N 1 0 435.490 3.559 1 0 IHAFRO C[C@@H](c1nc(-c2ccc(NS(C)(=O)=O)cc2Cl)no1)[C@H]([NH3+])C(F)=C1CCCC1 ZINC000029126086 563074596 /nfs/dbraw/zinc/07/45/96/563074596.db2.gz ZSKIIFIEKWHPCC-HWPZZCPQSA-N 1 0 428.917 3.990 1 0 IHAFRO COc1cccc(OC)c1OCC[NH2+]C[C@H]1Oc2ccccc2O[C@H]1c1ccc(O)cc1 ZINC000029325648 563078005 /nfs/dbraw/zinc/07/80/05/563078005.db2.gz LETDILBIJFPIPW-RPWUZVMVSA-N 1 0 437.492 3.959 1 0 IHAFRO CCOC(=O)C1=C(COCC[NH3+])NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000029406766 563079605 /nfs/dbraw/zinc/07/96/05/563079605.db2.gz BFDVTFIXIZSLHT-HNOLQLOCSA-N 1 0 443.327 3.760 1 0 IHAFRO CCCC[N@H+](C)C[C@@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029417321 563080128 /nfs/dbraw/zinc/08/01/28/563080128.db2.gz CWVMCXHTAOYHOQ-IBGZPJMESA-N 1 0 435.572 3.898 1 0 IHAFRO CSc1sc(C(N)=[NH2+])cc1S(=O)(=O)c1ccc2ncn(Cc3ccccc3)c2c1 ZINC000036330282 563092815 /nfs/dbraw/zinc/09/28/15/563092815.db2.gz AXJAOLAQPZNWMW-UHFFFAOYSA-N 1 0 442.591 3.985 1 0 IHAFRO CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)[nH+]c3C3CCCC3)cc2)cc1 ZINC000038156543 563096789 /nfs/dbraw/zinc/09/67/89/563096789.db2.gz OMSRTGADBRYHOJ-UHFFFAOYSA-N 1 0 437.569 3.981 1 0 IHAFRO O=C(NCc1ccc(F)c(-c2cccc(CN3CC[NH2+]CC3)c2)c1)c1ccc2c(c1)OCO2 ZINC000040423701 563102804 /nfs/dbraw/zinc/10/28/04/563102804.db2.gz IBKBJRQAVBTTTC-UHFFFAOYSA-N 1 0 447.510 3.557 1 0 IHAFRO COc1cccc([C@]2(O)CCCC[C@@H]2[NH+]2CCC3(CC2)C(=O)NC[C@H]3c2ccccc2)c1 ZINC000040763340 563106387 /nfs/dbraw/zinc/10/63/87/563106387.db2.gz WLSHLUSAEVHZGP-NLJOTIRTSA-N 1 0 434.580 3.821 1 0 IHAFRO CC(=O)Nc1cccc(C(=O)NCc2cccc(-c3cccc(CN4CC[NH2+]CC4)c3)c2)c1 ZINC000040955212 563114573 /nfs/dbraw/zinc/11/45/73/563114573.db2.gz DGRHYHQFIWGGSE-UHFFFAOYSA-N 1 0 442.563 3.647 1 0 IHAFRO CC1CCC2(CC1)NC(=[NH2+])NC(=N)N2OCc1ccc(Br)c2ccccc12 ZINC000045166998 563122233 /nfs/dbraw/zinc/12/22/33/563122233.db2.gz MXOKKRMWTOADDG-UHFFFAOYSA-N 1 0 430.350 3.885 1 0 IHAFRO Cc1cc(NCCC(=O)NCc2cccc(F)c2)nc(NCCc2ccc(F)cc2)[nH+]1 ZINC000045168941 563122691 /nfs/dbraw/zinc/12/26/91/563122691.db2.gz QPWGVCUWJIOZFR-UHFFFAOYSA-N 1 0 425.483 3.836 1 0 IHAFRO Nc1ncc(-c2ccc(C(=O)NC[C@@H]3CCC[NH2+]C3)cc2)nc1Oc1ccc2cc[nH]c2c1 ZINC000045244919 563126321 /nfs/dbraw/zinc/12/63/21/563126321.db2.gz HHUFICWXHSFBHG-MRXNPFEDSA-N 1 0 442.523 3.729 1 0 IHAFRO Cc1nc(SCc2cc(N3CCOCC3)cc(NCc3cccc(F)n3)[nH+]2)oc1C ZINC000045260308 563127742 /nfs/dbraw/zinc/12/77/42/563127742.db2.gz HJEVDCUQMMEGGL-UHFFFAOYSA-N 1 0 429.521 3.962 1 0 IHAFRO CCOc1ncccc1C[N@@H+]1CC[C@@H](N2CCc3cc(NC(=O)c4ccco4)ccc32)C1 ZINC000045334752 563131203 /nfs/dbraw/zinc/13/12/03/563131203.db2.gz KEUICHJCCLNBKT-OAQYLSRUSA-N 1 0 432.524 3.963 1 0 IHAFRO C[C@H]1CN(Cc2ccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)s2)CC[NH2+]1 ZINC000045506121 563134796 /nfs/dbraw/zinc/13/47/96/563134796.db2.gz XGNSQBMWUTXLPY-KRWDZBQOSA-N 1 0 449.576 3.868 1 0 IHAFRO CC[NH+](CC)CCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCc1c2ccccc2[nH]c1-3 ZINC000049088195 563138075 /nfs/dbraw/zinc/13/80/75/563138075.db2.gz XTKDYIOBJOQMHV-UHFFFAOYSA-N 1 0 429.524 3.771 1 0 in-vivo IHAFRO Cc1ccc(OCCCC[N@@H+](C)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 ZINC000049114416 563138627 /nfs/dbraw/zinc/13/86/27/563138627.db2.gz JRVRAPFQNSIBJC-HSZRJFAPSA-N 1 0 430.499 3.544 1 0 IHAFRO CNC(=O)CN1N=C(c2ccccc2)C2(CC[NH+](C3CCCCCCCCC3)CC2)C1=O ZINC000049785094 563139677 /nfs/dbraw/zinc/13/96/77/563139677.db2.gz ZGRPBBKULOZLTJ-UHFFFAOYSA-N 1 0 438.616 3.954 1 0 IHAFRO C[NH+](C)CCNC(=O)c1ccc2c(c1)C[C@H](c1nc3ccc(-c4cn[nH]c4)cc3s1)CO2 ZINC000049792374 563139872 /nfs/dbraw/zinc/13/98/72/563139872.db2.gz DOVACETXYXXOTL-SFHVURJKSA-N 1 0 447.564 3.697 1 0 IHAFRO CCOC(=O)c1c2cc(C[NH+]3CCCC3)ccc2n(C)c1CS(=O)(=O)c1ccccc1 ZINC000058541835 563144327 /nfs/dbraw/zinc/14/43/27/563144327.db2.gz VSEHQGBIFMKWKW-UHFFFAOYSA-N 1 0 440.565 3.925 1 0 IHAFRO C[NH+]1CCC(Nc2cccc(S(=O)(=O)Nc3ccc(Br)cc3F)c2)CC1 ZINC000058594499 563145718 /nfs/dbraw/zinc/14/57/18/563145718.db2.gz IDKZYIGFCJKITN-UHFFFAOYSA-N 1 0 442.354 3.895 1 0 IHAFRO C[NH+](C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4cccc(F)c4)cn23)c1 ZINC000061896657 563147409 /nfs/dbraw/zinc/14/74/09/563147409.db2.gz DMMQNHGFUDKUPI-UHFFFAOYSA-N 1 0 445.498 3.667 3 0 IHAFRO COc1cc(OC)c([C@H]2CC[N@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(Cl)cc2)n[nH]1 ZINC000064311472 563152639 /nfs/dbraw/zinc/15/26/39/563152639.db2.gz UOAMDMGCBWZRMH-YJBOKZPZSA-N 1 0 443.931 3.900 1 0 IHAFRO Cc1ccc2c(cccc2N2CC[NH+](CCc3cccc4c3OCc3nccn3-4)CC2)n1 ZINC000064553656 563155831 /nfs/dbraw/zinc/15/58/31/563155831.db2.gz LHWYHPOPXMPQGV-UHFFFAOYSA-N 1 0 425.536 3.986 1 0 IHAFRO Cc1cc(C(=O)NCc2cc(Cl)ccc2-n2cnnn2)cc(-c2c[nH+]ccc2N(C)C)c1 ZINC000066080305 563157922 /nfs/dbraw/zinc/15/79/22/563157922.db2.gz KDBFNHMKECCCDH-UHFFFAOYSA-N 1 0 447.930 3.682 1 0 IHAFRO C[NH+]1CCN(Cc2ccc3c(ccn3S(=O)(=O)c3cccc(C(F)(F)F)c3)c2)CC1 ZINC000071282347 563161489 /nfs/dbraw/zinc/16/14/89/563161489.db2.gz FWRCIZRDCWWLEA-UHFFFAOYSA-N 1 0 437.487 3.645 1 0 IHAFRO Cc1[nH]c(/C=C2/c3cc(F)ccc3N(CCC[NH+](C)C)C2=O)c(C)c1C(=O)N1CCCC1 ZINC000071282099 563161532 /nfs/dbraw/zinc/16/15/32/563161532.db2.gz SKZLIYOCSLCXFN-HKWRFOASSA-N 1 0 438.547 3.846 1 0 IHAFRO O=C1CCc2ccc(OCCCC[NH+]3CCN(c4cccc(Cl)c4F)CC3)nc2N1 ZINC000071316145 563161895 /nfs/dbraw/zinc/16/18/95/563161895.db2.gz NLAPYFUIFIHYFO-UHFFFAOYSA-N 1 0 432.927 3.740 1 0 IHAFRO O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H]1CCC[NH2+]CC1 ZINC000072176367 563165624 /nfs/dbraw/zinc/16/56/24/563165624.db2.gz WARQBAZBLABDHF-NHCUHLMSSA-N 1 0 448.394 3.522 1 0 IHAFRO Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CC[NH+](C)CC3)CNC4=O)ccn2)cc1C ZINC000082157981 563173859 /nfs/dbraw/zinc/17/38/59/563173859.db2.gz OAVAWUCQTZYDRR-UHFFFAOYSA-N 1 0 443.551 3.653 1 0 IHAFRO CCC[N@H+](CCN1CCN(c2ccc3[nH]ccc3c2)CC1)[C@@H]1CCc2nc(N)sc2C1 ZINC000095572396 563184779 /nfs/dbraw/zinc/18/47/79/563184779.db2.gz YQJXEYCSOAXZLM-HXUWFJFHSA-N 1 0 438.645 3.598 1 0 IHAFRO CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Cc2oc(CC(C)(C)C)nc21 ZINC000095578394 563186797 /nfs/dbraw/zinc/18/67/97/563186797.db2.gz DYIGGBRCCOVEFU-PCCBWWKXSA-N 1 0 441.616 3.975 1 0 IHAFRO COc1ccc(S(=O)(=O)n2nc(C)c3cc(Cl)ccc32)cc1NC1CC[NH+](C)CC1 ZINC000095579933 563187212 /nfs/dbraw/zinc/18/72/12/563187212.db2.gz HBPLBLIVRSGSGY-UHFFFAOYSA-N 1 0 448.976 3.750 1 0 IHAFRO C[C@H]1[C@H]2CC[C@H](C)C[N@H+]2C[C@H]2[C@@H]3C[C@H]4[C@@H](C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3C[C@H](O)[C@H]12 ZINC000095910379 291373028 /nfs/dbraw/zinc/37/30/28/291373028.db2.gz DRFSPDBMXZHMAP-PVBJOXJASA-N 1 0 431.661 3.534 1 0 biogenic,in-vitro IHAFRO COC(=O)c1csc(N2[NH2+]C3=C(C[C@H](c4ccccc4)CC3)[C@@]2(O)C(F)(F)F)n1 ZINC000016957529 557475959 /nfs/dbraw/zinc/47/59/59/557475959.db2.gz CRGDPZWFEPSJKV-SNUQEOBHSA-N 1 0 425.432 3.941 2 0 IHAFRO COc1cc2c(cc1OC)C(Cc1cc(Br)c(OC)c(OC)c1)=[N+](C)CC2 ZINC000001629539 562923311 /nfs/dbraw/zinc/92/33/11/562923311.db2.gz HFNBYWWGCMDATJ-UHFFFAOYSA-N 1 0 435.338 3.714 1 0 IHAFRO CCC[N@H+](CCCCNS(=O)(=O)c1ccc(C)cc1)[C@@H]1COc2cccc(OC)c2C1 ZINC000003800232 562938200 /nfs/dbraw/zinc/93/82/00/562938200.db2.gz GCJDLTIMRVUXDP-FQEVSTJZSA-N 1 0 446.613 3.778 1 0 IHAFRO COc1cccc2c1cc(C(=O)NCc1ccc(O)cc1)n2Cc1cccc(C(N)=[NH2+])c1 ZINC000003831836 562939075 /nfs/dbraw/zinc/93/90/75/562939075.db2.gz LYWMYQYMANFBNJ-UHFFFAOYSA-N 1 0 428.492 3.618 1 0 IHAFRO COCCN(C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1)C(=O)c1ccc(C(C)=O)cc1 ZINC000012111915 562980810 /nfs/dbraw/zinc/98/08/10/562980810.db2.gz JBCWDODWFAENAV-NRFANRHFSA-N 1 0 434.580 3.857 3 0 IHAFRO CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2c(cccc2OCC[NH+](C)C)o1 ZINC000013438216 562986056 /nfs/dbraw/zinc/98/60/56/562986056.db2.gz QDPMTBSTILDSII-FQEVSTJZSA-N 1 0 439.512 3.902 1 0 IHAFRO CCO[C@]12CC[N@@H+]3C[C@@H](CC)[C@@H](/C(=C\OC)C(=O)OC)C[C@H]3C1=Nc1cccc(OC)c12 ZINC000013473313 562988205 /nfs/dbraw/zinc/98/82/05/562988205.db2.gz UQWFNASFCNKRMN-XOAZWBNGSA-N 1 0 442.556 3.837 1 0 IHAFRO COc1ccc(C(=O)N[C@@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2ccccc2F)cc1 ZINC000013534818 562992352 /nfs/dbraw/zinc/99/23/52/562992352.db2.gz UMOXJZODVIUQEV-HSZRJFAPSA-N 1 0 441.547 3.542 1 0 IHAFRO COc1ccccc1N1CC[NH+](CCCC(=O)N[C@H]2CCCc3c(OC)cccc32)CC1 ZINC000013586505 562995308 /nfs/dbraw/zinc/99/53/08/562995308.db2.gz LRBVYKFKCTTYEH-QFIPXVFZSA-N 1 0 437.584 3.800 1 0 IHAFRO O=C(OCc1ccc(C[NH+]2CCC(O)CC2)o1)[C@](O)(c1ccccc1)C1CCCCC1 ZINC000013602065 562996924 /nfs/dbraw/zinc/99/69/24/562996924.db2.gz LRFRYNNSTCOFES-VWLOTQADSA-N 1 0 427.541 3.748 1 0 IHAFRO O=S(=O)(Nc1ccc2[nH]cc(CC[NH+]3CCOCC3)c2c1)c1ccc2ccccc2c1 ZINC000013611763 562997947 /nfs/dbraw/zinc/99/79/47/562997947.db2.gz GQVMAJQCWHEMNR-UHFFFAOYSA-N 1 0 435.549 3.997 1 0 IHAFRO C[S@@](=O)c1cccc(C[NH2+]CC2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)n1 ZINC000013782344 563006789 /nfs/dbraw/zinc/00/67/89/563006789.db2.gz DNCAKXFLZHRVPT-NDEPHWFRSA-N 1 0 440.396 3.768 1 0 IHAFRO CS(=O)(=O)Nc1ccc(-c2cncc(OC[C@@H]([NH3+])Cc3c[nH]c4ccccc34)c2)cc1 ZINC000014957515 563015922 /nfs/dbraw/zinc/01/59/22/563015922.db2.gz WNXJSXBPKJWPJT-IBGZPJMESA-N 1 0 436.537 3.550 1 0 IHAFRO COc1ccc(C(=O)Nc2ccnn2C2CC[NH+](Cc3ccc4nonc4c3)CC2)cc1 ZINC000014961715 563016204 /nfs/dbraw/zinc/01/62/04/563016204.db2.gz DSCGTFMDAAXAES-UHFFFAOYSA-N 1 0 432.484 3.517 3 0 IHAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(I)c2)C1C(=O)OC ZINC000026256627 563030153 /nfs/dbraw/zinc/03/01/53/563030153.db2.gz NHHFVQQSMKKYSV-WSTOHFRZSA-N 1 0 427.238 3.712 1 0 IHAFRO OC1(c2ccc3c(c2)OCO3)CCC([NH+]2CCN(Cc3cc(F)cc(F)c3)CC2)CC1 ZINC000022926674 563025952 /nfs/dbraw/zinc/02/59/52/563025952.db2.gz IKWOVHHKALJFJY-UHFFFAOYSA-N 1 0 430.495 3.642 1 0 IHAFRO O=c1[nH]c(Nc2ccccc2)nc2c1ncn2CCCC[N@@H+]1CCC[C@@H]1CN1CCCCC1 ZINC000022933686 563026437 /nfs/dbraw/zinc/02/64/37/563026437.db2.gz HAJPJLMUWGYXIF-OAQYLSRUSA-N 1 0 449.603 3.594 1 0 IHAFRO COc1ccc(C(=O)N[C@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2ccccc2C)cc1 ZINC000026377800 563031245 /nfs/dbraw/zinc/03/12/45/563031245.db2.gz BZWSIRYICKHALL-DEOSSOPVSA-N 1 0 437.584 3.711 1 0 IHAFRO C[NH+]1CCN(c2ccc3[nH]c(-c4ccc5[nH]c(-c6cc(O)cc(O)c6)nc5c4)nc3c2)CC1 ZINC000026500112 563032725 /nfs/dbraw/zinc/03/27/25/563032725.db2.gz IEPDCHUPHGCHRZ-UHFFFAOYSA-N 1 0 440.507 3.936 1 0 IHAFRO C[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@H]2C[C@H](c1ccc(Br)cc1)[C@H](O)[C@@H]3O5 ZINC000026835451 563037365 /nfs/dbraw/zinc/03/73/65/563037365.db2.gz FTMOJONNELWCBK-NYCMXOJFSA-N 1 0 442.353 3.578 1 0 IHAFRO COc1cc(N(C)C(C)=O)c(Cl)cc1C(=O)NC[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000027980358 563048568 /nfs/dbraw/zinc/04/85/68/563048568.db2.gz PCPQHGBAGOWPLH-SFHVURJKSA-N 1 0 429.948 3.583 1 0 IHAFRO O=C1COc2ccc(OC[C@H]3CCC[N@H+](CCOc4cccc5ncccc54)C3)cc2N1 ZINC000028346470 563053072 /nfs/dbraw/zinc/05/30/72/563053072.db2.gz GSVHGSRBVFHNTM-SFHVURJKSA-N 1 0 433.508 3.736 1 0 IHAFRO Cc1ccc(Cl)c(O[C@H](C)[C@@H](O)C[NH+]2CCC(n3c(=O)[nH]c4ccccc43)CC2)c1 ZINC000028347590 563053121 /nfs/dbraw/zinc/05/31/21/563053121.db2.gz TXNHLEQUNFKGIN-IERDGZPVSA-N 1 0 429.948 3.757 1 0 IHAFRO COC(=O)CN1c2ccccc2C2(CC[NH+](Cc3cccc(C(F)(F)F)c3)CC2)C1=O ZINC000028528378 563057160 /nfs/dbraw/zinc/05/71/60/563057160.db2.gz GYQHSQVYENCZDE-UHFFFAOYSA-N 1 0 432.442 3.759 1 0 IHAFRO COc1ccc2c(c1)C[C@H](CC(=O)NCCC[NH+]1CCC3(CCc4ccccc43)CC1)C2=O ZINC000028569276 563058713 /nfs/dbraw/zinc/05/87/13/563058713.db2.gz GPKMACNWBYWTPW-JOCHJYFZSA-N 1 0 446.591 3.927 1 0 IHAFRO COc1cc2c(cc1OC)C[N@H+](CCCCNC(=O)c1cc(C)ccc1OCCF)CC2 ZINC000028656385 563061422 /nfs/dbraw/zinc/06/14/22/563061422.db2.gz QVRVXSZKCXFBTE-UHFFFAOYSA-N 1 0 444.547 3.929 1 0 IHAFRO CCOc1ccccc1O[C@@H](c1cccc(I)c1)[C@H]1C[NH2+]CCO1 ZINC000028881192 563067864 /nfs/dbraw/zinc/06/78/64/563067864.db2.gz HSWOQTIYXJOYJD-MOPGFXCFSA-N 1 0 439.293 3.798 1 0 IHAFRO CC(C)[NH2+]CC1CCN(C(=O)[C@H](NC(=O)c2ccc3cc[nH]c3c2)c2ccccc2)CC1 ZINC000028957249 563070416 /nfs/dbraw/zinc/07/04/16/563070416.db2.gz VRXBFEPQLCEOPB-XMMPIXPASA-N 1 0 432.568 3.876 1 0 IHAFRO CC[NH+](CC)C[C@@H]1CCCCN1CC(=O)N1c2cc(C)ccc2C(=O)Nc2cccnc21 ZINC000029407142 563079641 /nfs/dbraw/zinc/07/96/41/563079641.db2.gz AWNQBPUEPGODQB-IBGZPJMESA-N 1 0 435.572 3.817 1 0 IHAFRO O=C1SC2(CCCC2)C(=O)N1CCCC[NH+]1CCN(c2nccc3occc32)CC1 ZINC000034186866 563085741 /nfs/dbraw/zinc/08/57/41/563085741.db2.gz OJQUSDGNLXISBU-UHFFFAOYSA-N 1 0 428.558 3.738 1 0 IHAFRO NC(=O)c1ccc(F)c2c1C[C@@H]([N@H+](CCc1c[nH]c3ccc(F)cc13)CC1CC1)CO2 ZINC000034801045 563087413 /nfs/dbraw/zinc/08/74/13/563087413.db2.gz TWAQVUKMYNLEQM-QGZVFWFLSA-N 1 0 425.479 3.803 1 0 IHAFRO CC(=O)Nc1ccc(F)cc1OC[C@@H](O)C[NH+]1CCC2(Cc3cc(Cl)ccc3O2)CC1 ZINC000038941309 563098583 /nfs/dbraw/zinc/09/85/83/563098583.db2.gz ZNGBERDSXISIEA-IBGZPJMESA-N 1 0 448.922 3.647 1 0 IHAFRO C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc5nonc54)c3n2)CC1 ZINC000040379943 563099591 /nfs/dbraw/zinc/09/95/91/563099591.db2.gz AUUMVXKKOQIOSI-UHFFFAOYSA-N 1 0 443.433 3.549 1 0 IHAFRO O=C(NCc1cccc(-c2cccc(CN3CC[NH2+]CC3)c2)c1)Nc1ccc2c(c1)OCO2 ZINC000040430083 563103350 /nfs/dbraw/zinc/10/33/50/563103350.db2.gz YXOYZWXQUSPZBK-UHFFFAOYSA-N 1 0 444.535 3.809 1 0 IHAFRO COc1ccc(Cc2cc(C3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)nc(N)n2)cc1 ZINC000040848371 563107797 /nfs/dbraw/zinc/10/77/97/563107797.db2.gz MQXZMCFKDGKCJL-UHFFFAOYSA-N 1 0 432.524 3.767 1 0 IHAFRO COc1cccc2c1O[C@H](c1ccc(OCCC[NH+]3CCCC3)cc1)[C@@H](C)S2(=O)=O ZINC000043009047 563116326 /nfs/dbraw/zinc/11/63/26/563116326.db2.gz CHCVZZOPCAVWNV-VGSWGCGISA-N 1 0 431.554 3.856 1 0 IHAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4nc5cc(F)ccc5[nH]4)CC3)c2c1 ZINC000045194861 563124346 /nfs/dbraw/zinc/12/43/46/563124346.db2.gz SMNZIWPKJOCQEO-DEOSSOPVSA-N 1 0 449.530 3.546 1 0 IHAFRO C[NH+]1CCC(C(=O)N2Cc3c(NC(=O)c4ccc(C(F)(F)F)cc4)n[nH]c3C2(C)C)CC1 ZINC000045375197 563133702 /nfs/dbraw/zinc/13/37/02/563133702.db2.gz NUXMDKWZVUQHTP-UHFFFAOYSA-N 1 0 449.477 3.600 1 0 IHAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2C[C@@H]3C[C@]3(c3ccc(C)cc3F)C2)n1C ZINC000049046414 563136574 /nfs/dbraw/zinc/13/65/74/563136574.db2.gz QVNYQMPOJPXEFQ-AOMKIAJQSA-N 1 0 427.549 3.982 1 0 IHAFRO CC(C)Oc1ccccc1N1CC[NH+](C2CCC(N3C(=O)c4cccnc4C3=O)CC2)CC1 ZINC000052634951 563140826 /nfs/dbraw/zinc/14/08/26/563140826.db2.gz BXZWRAYRDLNDSN-UHFFFAOYSA-N 1 0 448.567 3.598 1 0 IHAFRO CC(C)(C)C(=O)N[C@@H](CC[N@H+]1C[C@H]2CN(C(=O)c3ccccc3)C[C@H]2C1)c1ccccc1 ZINC000058538110 563144070 /nfs/dbraw/zinc/14/40/70/563144070.db2.gz WYYRTXMTDYLTLP-VXNXHJTFSA-N 1 0 433.596 3.984 1 0 IHAFRO COc1cc(OC)c([C@H]2CC[N@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2cccc(Cl)c2)n[nH]1 ZINC000064321100 563152727 /nfs/dbraw/zinc/15/27/27/563152727.db2.gz LDXRVNCFKKSLBP-YJBOKZPZSA-N 1 0 443.931 3.900 1 0 IHAFRO CC(C)c1[nH]nc(Cl)c1-c1ccnc(Nc2ccc(N3C[C@@H](C)[NH2+][C@H](C)C3)cn2)n1 ZINC000064503933 563153929 /nfs/dbraw/zinc/15/39/29/563153929.db2.gz RRMMUFLOCMXAIP-ZIAGYGMSSA-N 1 0 426.956 3.969 1 0 IHAFRO CC(C)c1[nH]nc(Cl)c1-c1ccnc(Nc2ccc(CN3CC[NH2+][C@H](C)C3)cn2)n1 ZINC000064526519 563154344 /nfs/dbraw/zinc/15/43/44/563154344.db2.gz VTBMIJKQBFVILM-CQSZACIVSA-N 1 0 426.956 3.576 1 0 IHAFRO CCOC(=O)c1ccc(Nc2cc([C@H]3CCC[NH2+]C3)nc3c(-c4cnn(C)c4)cnn32)cc1 ZINC000066105099 563158726 /nfs/dbraw/zinc/15/87/26/563158726.db2.gz VISPRZALIOPZFK-KRWDZBQOSA-N 1 0 445.527 3.517 1 0 IHAFRO O=C(NCCCC[NH+]1CCN(c2ccccc2OCCF)CC1)c1ccc(CCF)cc1 ZINC000066111627 563158825 /nfs/dbraw/zinc/15/88/25/563158825.db2.gz KHFMDVNAASXQQK-UHFFFAOYSA-N 1 0 445.554 3.879 1 0 IHAFRO [NH3+][C@H]1C[C@@H]1c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 ZINC000072172252 563165018 /nfs/dbraw/zinc/16/50/18/563165018.db2.gz HDVDLEPVLVTECB-SGNDLWITSA-N 1 0 429.520 3.977 1 0 IHAFRO O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H]1CCC[NH2+]CC1 ZINC000072176368 563165628 /nfs/dbraw/zinc/16/56/28/563165628.db2.gz WARQBAZBLABDHF-LEWJYISDSA-N 1 0 448.394 3.522 1 0 IHAFRO COc1c(O)c2c(=O)cc(-c3ccccc3)oc2cc1OCCCC[NH+]1CCOCC1 ZINC000073220628 563170545 /nfs/dbraw/zinc/17/05/45/563170545.db2.gz LPDFRNKWRSVFGF-UHFFFAOYSA-N 1 0 425.481 3.665 1 0 IHAFRO [NH3+][C@@H]1CCc2ccc(CCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(F)c1 ZINC000088260914 563180221 /nfs/dbraw/zinc/18/02/21/563180221.db2.gz OLGIDFUWOQKOEG-DNQXCXABSA-N 1 0 430.589 3.688 1 0 IHAFRO CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@@H](Cc1ccc(F)c(F)c1)[C@H]([NH3+])CC2 ZINC000088260901 563180233 /nfs/dbraw/zinc/18/02/33/563180233.db2.gz MKHJADDECCYHKH-NFBKMPQASA-N 1 0 436.568 3.827 1 0 IHAFRO [NH3+][C@@H]1CCc2ccc(CCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(Cl)c1 ZINC000088261180 563180361 /nfs/dbraw/zinc/18/03/61/563180361.db2.gz HUWUEKIVCBVROA-XZOQPEGZSA-N 1 0 433.017 3.812 1 0 IHAFRO CCc1[nH]c2nc(Sc3ccc4ccc[n+]([O-])c4c3)nc(N3CC[C@@H]([NH3+])C3)c2c1Cl ZINC000095592028 563190472 /nfs/dbraw/zinc/19/04/72/563190472.db2.gz GJQZONNPSGJUQF-CYBMUJFWSA-N 1 0 440.960 3.649 1 0 IHAFRO Cc1cccc(C)c1NC(=O)[C@@H](c1ccnc2ccccc21)N1CCN(CC[NH+](C)C)CC1 ZINC000095599507 563192447 /nfs/dbraw/zinc/19/24/47/563192447.db2.gz TYAJJRAGRLFXBW-AREMUKBSSA-N 1 0 445.611 3.711 3 0 IHAFRO CCC(=O)CCCCC[C@H](NC(=O)C1C[NH+](C)C1)c1nc(-c2cnc3ccccc3n2)c[nH]1 ZINC000096941676 563200323 /nfs/dbraw/zinc/20/03/23/563200323.db2.gz UWTLUMMUFJHRHK-NRFANRHFSA-N 1 0 448.571 3.668 1 0 IHAFRO C[C@H]1CC[C@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@@H](O)[C@@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000095909715 291373039 /nfs/dbraw/zinc/37/30/39/291373039.db2.gz IUKLSMSEHKDIIP-XDBPFJOVSA-N 1 0 431.661 3.678 1 0 biogenic,in-vitro IHAFRO CC[C@@](C)(C(=O)Nc1cc(OC)cc(OC)c1)N(C[C@H]1CCC[N@@H+]2CCCC[C@@H]12)C(C)=O ZINC000033435688 556564423 /nfs/dbraw/zinc/56/44/23/556564423.db2.gz POZFQCFCTQXDEA-VPHKFGTKSA-N 1 0 445.604 3.924 2 0 IHAFRO COC(=O)[C@@H](Cc1cccc(C(N)=[NH2+])c1)[C@H](/C=C/c1ccccc1)NC(=O)c1ccccc1 ZINC000012355248 562981299 /nfs/dbraw/zinc/98/12/99/562981299.db2.gz ZMOPMAIWSBRIMS-BUZBWCNWSA-N 1 0 441.531 3.814 1 0 IHAFRO CCC[N@H+](CCCN1C(=O)CC2(CCCC2)CC1=O)[C@@H]1COc2cccc(OC)c2C1 ZINC000013737064 563002417 /nfs/dbraw/zinc/00/24/17/563002417.db2.gz AGKVXTQIBHAKGE-IBGZPJMESA-N 1 0 428.573 3.810 1 0 IHAFRO COc1ccccc1N1CC[NH+](CCCCN(C)C(=O)c2nsc3ccccc32)CC1 ZINC000013737869 563002681 /nfs/dbraw/zinc/00/26/81/563002681.db2.gz SFRDJPWNPXRKGC-UHFFFAOYSA-N 1 0 438.597 3.979 1 0 IHAFRO C=C1[NH2+]C(=C)C(C(=O)OCCOC)C(/C=C/c2ccccc2OC)C1C(=O)OCCOC ZINC000019995740 563023365 /nfs/dbraw/zinc/02/33/65/563023365.db2.gz UULRXMRCEBQSQQ-RNUYPXFPSA-N 1 0 445.512 3.695 1 0 IHAFRO O[C@H]1Cc2cccc(I)c2C[C@H]1[NH+]1CCC(c2ccccc2)CC1 ZINC000026180457 563029662 /nfs/dbraw/zinc/02/96/62/563029662.db2.gz FHYAUNJNVMGZQN-RTWAWAEBSA-N 1 0 433.333 3.999 1 0 IHAFRO C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(OCc2ccccc2)cc1 ZINC000027200276 563040594 /nfs/dbraw/zinc/04/05/94/563040594.db2.gz RJKOYONXNLNXMV-QGZVFWFLSA-N 1 0 445.523 3.549 1 0 IHAFRO CCOC(=O)C[C@H]1CCc2ccc(NC(=O)c3ccc(C(=[NH2+])N4CCOCC4)cc3)cc2C1 ZINC000027327664 563041603 /nfs/dbraw/zinc/04/16/03/563041603.db2.gz LZFHYABZQWQATF-SFHVURJKSA-N 1 0 449.551 3.655 1 0 IHAFRO COC(=O)[C@@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](/C=C/c1ccccc1)NC(=O)c1ccccc1 ZINC000027520236 563042696 /nfs/dbraw/zinc/04/26/96/563042696.db2.gz ZMOPMAIWSBRIMS-PMZGJIOCSA-N 1 0 441.531 3.814 1 0 IHAFRO CN(C)C(=[NH2+])c1ccc(NC(=O)c2nnnn2-c2ccc3cc(Cl)ccc3c2)c(F)c1 ZINC000028231471 563051918 /nfs/dbraw/zinc/05/19/18/563051918.db2.gz SORXSNFJTDQXLI-UHFFFAOYSA-N 1 0 437.866 3.747 1 0 IHAFRO O=C1COc2ccc(OC[C@@H]3CCC[N@H+](CCOc4cccc5ncccc54)C3)cc2N1 ZINC000028346462 563053075 /nfs/dbraw/zinc/05/30/75/563053075.db2.gz GSVHGSRBVFHNTM-GOSISDBHSA-N 1 0 433.508 3.736 1 0 IHAFRO O=C(N[C@@H]1CCCC[C@H]1C[N@H+]1CCC[C@@H](Cc2ccc(F)cc2)C1)N[C@H]1C=CC=CN1 ZINC000028520381 563055940 /nfs/dbraw/zinc/05/59/40/563055940.db2.gz JJXWIXOUYRXGJG-ZQRMPTRQSA-N 1 0 426.580 3.937 1 0 IHAFRO CC(=O)N/C(=C\c1ccccc1)C(=O)NCCC[NH+]1CCC2(CCc3ccccc32)CC1 ZINC000028569197 563058707 /nfs/dbraw/zinc/05/87/07/563058707.db2.gz JOTMCTUSSCIKOE-QQTULTPQSA-N 1 0 431.580 3.650 1 0 IHAFRO C[NH+](C)CCN1C(=O)c2cccc3cc(NC(=O)Cc4ccc(Cl)cc4)cc(c32)C1=O ZINC000028712235 563062882 /nfs/dbraw/zinc/06/28/82/563062882.db2.gz WJPLSQVASRRDDI-UHFFFAOYSA-N 1 0 435.911 3.832 1 0 IHAFRO [NH3+]CCCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12 ZINC000028901061 563069095 /nfs/dbraw/zinc/06/90/95/563069095.db2.gz IGODIYJKZLOCRX-UHFFFAOYSA-N 1 0 445.502 3.875 1 0 IHAFRO C[N@@H+]1C[C@H](C(=O)N2CCN(c3ccccn3)CC2)C[C@@H]2c3cccc4[nH]c(Cl)c(c43)C[C@H]21 ZINC000029038615 563071818 /nfs/dbraw/zinc/07/18/18/563071818.db2.gz MCPROUXJZKHUBG-HGHGUNKESA-N 1 0 449.986 3.525 1 0 IHAFRO C[C@@H]1CN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)cc2)C[C@H](C)[NH2+]1 ZINC000029048383 563072863 /nfs/dbraw/zinc/07/28/63/563072863.db2.gz JHUJONPWZQSLDC-LYZSPRISSA-N 1 0 442.519 3.856 1 0 IHAFRO CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccc2ccccc2[n+]1CC ZINC000029222865 563076802 /nfs/dbraw/zinc/07/68/02/563076802.db2.gz JMRHJPSIOUWLEG-WJTDDFOZSA-N 1 0 446.621 3.527 1 0 IHAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCc1ccc(Cl)cc1)CC2 ZINC000029251517 563077328 /nfs/dbraw/zinc/07/73/28/563077328.db2.gz VCSSCFVOIAGFHP-UHFFFAOYSA-N 1 0 430.976 3.849 1 0 IHAFRO CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1CCCCF)[C@H]2O5 ZINC000029253651 563077380 /nfs/dbraw/zinc/07/73/80/563077380.db2.gz ITTWYDBAQLVMMH-KNLIIKEYSA-N 1 0 445.575 3.727 1 0 IHAFRO COc1ccc2c(c1)[C@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]1CC2 ZINC000029391111 563078952 /nfs/dbraw/zinc/07/89/52/563078952.db2.gz XXJYEXQZTBPUJV-JXFKEZNVSA-N 1 0 447.560 3.575 1 0 IHAFRO CC[NH+](CC)CC[C@H]1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029408087 563079624 /nfs/dbraw/zinc/07/96/24/563079624.db2.gz BFECXTOKFYXZDH-LJQANCHMSA-N 1 0 435.572 3.898 1 0 IHAFRO CC[NH+](CC)C[C@H]1CCCCN1CCC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029410257 563079833 /nfs/dbraw/zinc/07/98/33/563079833.db2.gz PUSTYBALGDQEMM-LJQANCHMSA-N 1 0 435.572 3.898 1 0 IHAFRO CCc1[nH+]c(N)nc(NC2CC2)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000036349128 563093138 /nfs/dbraw/zinc/09/31/38/563093138.db2.gz CQLONWSTSZOCKY-UHFFFAOYSA-N 1 0 437.569 3.878 1 0 IHAFRO COc1cc(-n2ccnc(CCCc3ccccc3)c2=O)ccc1OCC[NH+]1CCCC1 ZINC000040395065 563100612 /nfs/dbraw/zinc/10/06/12/563100612.db2.gz DMXCMVHRPXVCAT-UHFFFAOYSA-N 1 0 433.552 3.891 1 0 IHAFRO COc1cc2c(cc1OCC[NH+](C)C)ncc(C(N)=O)c2Nc1ccc(F)c(Cl)c1 ZINC000040935926 563112782 /nfs/dbraw/zinc/11/27/82/563112782.db2.gz AZNVGEUTVWCXBA-UHFFFAOYSA-N 1 0 432.883 3.819 1 0 IHAFRO NC(=O)c1cc2[nH+]c(NCc3ccccc3Cl)n(C[C@H]3CCCCC[C@H]3O)c2c(N)c1 ZINC000049032433 563135843 /nfs/dbraw/zinc/13/58/43/563135843.db2.gz AQAQDMCJHAROPH-FOIQADDNSA-N 1 0 441.963 3.924 1 0 IHAFRO COc1ccc(C[NH2+]CCN2CCN(c3ccccc3)C[C@@H]2Cc2ccc(O)cc2)cc1 ZINC000053166544 563141186 /nfs/dbraw/zinc/14/11/86/563141186.db2.gz ZZHPPUPGFPIEOY-VWLOTQADSA-N 1 0 431.580 3.924 1 0 IHAFRO CN(C[C@@H]1CCCC[NH2+]1)C(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F ZINC000059901477 563146901 /nfs/dbraw/zinc/14/69/01/563146901.db2.gz VZPKOIKDVCIVAN-LBPRGKRZSA-N 1 0 428.373 3.783 1 0 IHAFRO CC[C@H](C)[C@H](NC(=O)N1CCC2(C[N@H+](C(C)C)[C@H]2c2ccc(F)cc2)CC1)C(=O)OC ZINC000062213049 563152070 /nfs/dbraw/zinc/15/20/70/563152070.db2.gz BVNMUWNXRBKUDC-YYWHXJBOSA-N 1 0 433.568 3.970 1 0 IHAFRO c1cc2cc([C@H](c3nnnn3Cc3ccccc3)N3CCC[N@@H+](C4CCC4)CC3)ccc2[nH]1 ZINC000062225165 563152185 /nfs/dbraw/zinc/15/21/85/563152185.db2.gz RASKZKNLDKDROK-RUZDIDTESA-N 1 0 441.583 3.852 1 0 IHAFRO OC1(c2cn(C[C@@H]3Cc4c5ccccc5[nH]c4C[NH2+]3)nn2)c2ccccc2-c2ccccc21 ZINC000064527103 563154508 /nfs/dbraw/zinc/15/45/08/563154508.db2.gz HFLREVRVOAIRHL-KRWDZBQOSA-N 1 0 433.515 3.739 1 0 IHAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2CC[C@]3(C2)CCOc2ccccc23)n1C ZINC000064527778 563154668 /nfs/dbraw/zinc/15/46/68/563154668.db2.gz KYBVEQYZQWILGN-JOCHJYFZSA-N 1 0 425.558 3.687 1 0 IHAFRO NC(=O)c1ccc(CN(Cc2nc3ccccc3[nH]2)[C@@H]2CCCc3cccnc32)c(C[NH3+])c1 ZINC000066100358 563158211 /nfs/dbraw/zinc/15/82/11/563158211.db2.gz VLCQJPKCYCQUAO-HSZRJFAPSA-N 1 0 440.551 3.595 1 0 IHAFRO [NH3+]Cc1cc(CO)ccc1CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21 ZINC000066102070 563158467 /nfs/dbraw/zinc/15/84/67/563158467.db2.gz DCHBCRXYTVDVHS-DEOSSOPVSA-N 1 0 427.552 3.989 1 0 IHAFRO CCCCCNc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4C[C@@H](F)C[NH2+]4)c(F)c3)n2n1 ZINC000072176901 563165777 /nfs/dbraw/zinc/16/57/77/563165777.db2.gz UYQDCXTWCKGKKY-SJORKVTESA-N 1 0 442.514 3.567 1 0 IHAFRO CC[NH+]1CCN(c2nc(C)c3cc(NC(=O)COc4ccc(Cl)cc4)ccc3n2)CC1 ZINC000084635297 563174770 /nfs/dbraw/zinc/17/47/70/563174770.db2.gz MONZDQXDCWAFKK-UHFFFAOYSA-N 1 0 439.947 3.751 1 0 IHAFRO CS(=O)(=O)NCCOc1ccc2c(c1)[C@H](Cc1ccc(Cl)c(Cl)c1)[C@@H]([NH3+])CC2 ZINC000088260539 563180112 /nfs/dbraw/zinc/18/01/12/563180112.db2.gz WUUAVEZVOITAFJ-PXNSSMCTSA-N 1 0 443.396 3.521 1 0 IHAFRO COc1ccc2c(C)cn(S(=O)(=O)c3ccc(OC)c(NC4CC[NH+](C)CC4)c3)c2c1 ZINC000095577457 563186201 /nfs/dbraw/zinc/18/62/01/563186201.db2.gz RXFRUGMTZDFIIV-UHFFFAOYSA-N 1 0 443.569 3.710 1 0 IHAFRO COc1ccc2c(c1)CC[C@@]2(Cc1ccc(C(F)(F)F)nc1)c1cn(CCCO)c(N)[nH+]1 ZINC000096168404 563195315 /nfs/dbraw/zinc/19/53/15/563195315.db2.gz FNZBCPXUDIYPTM-QFIPXVFZSA-N 1 0 446.473 3.745 1 0 IHAFRO CC(=O)O[C@H](CCc1ccc(O)c(OC2CC[NH2+]CC2)c1)C[C@@H](O)C1CCC(C)CC1 ZINC000085628393 291364773 /nfs/dbraw/zinc/36/47/73/291364773.db2.gz HEQIRRKWWMLMKB-KRRIYUIXSA-N 1 0 433.589 3.965 1 0 biogenic,in-vitro IHAFRO CC[NH+](CC)[C@@H]1CCN(C(=O)c2cnn(-c3ncc4c(n3)-c3ccccc3SC4)c2C)C1 ZINC000012206772 520844836 /nfs/dbraw/zinc/84/48/36/520844836.db2.gz ZOYFVWJBEWJJOS-GOSISDBHSA-N 1 0 448.596 3.800 1 0 IHAFRO COC(=O)c1csc(N2[NH2+]C3=C(C[C@H](c4ccccc4)CC3)[C@]2(O)C(F)(F)F)n1 ZINC000035999489 522379887 /nfs/dbraw/zinc/37/98/87/522379887.db2.gz CRGDPZWFEPSJKV-VBHSOAQHSA-N 1 0 425.432 3.941 2 0 IHAFRO CC(=[NH2+])N1CC[C@H](Oc2ccc([C@@H](Cc3ccc4cc(C(N)=[NH2+])ccc4c3)C(=O)[O-])cc2)C1 ZINC000013558700 562993589 /nfs/dbraw/zinc/99/35/89/562993589.db2.gz FDKBUZKECUQYHR-BJKOFHAPSA-N 1 0 444.535 3.985 1 0 IHAFRO COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@H+](CCCOc3ccc(C)cc3)C1)CC2 ZINC000013558938 562993682 /nfs/dbraw/zinc/99/36/82/562993682.db2.gz BGISCTXGJOCZFN-OAQYLSRUSA-N 1 0 438.568 3.944 1 0 IHAFRO COc1ccc2c3c1O[C@H]1c4ncc(-c5ccccc5)cc4C[C@@]4(O)[C@@H](C2)[N@H+](C)CC[C@]314 ZINC000013559705 562993979 /nfs/dbraw/zinc/99/39/79/562993979.db2.gz SEZIWIPCUUCNMT-NVSKSXHLSA-N 1 0 426.516 3.676 1 0 IHAFRO COc1ccc([C@H]2Cc3c(Cl)cccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000013650814 562999130 /nfs/dbraw/zinc/99/91/30/562999130.db2.gz AOBXUPYKBAJUGA-GCJKJVERSA-N 1 0 430.932 3.515 1 0 IHAFRO CCC[N@H+](CCCCNC(=O)c1ccccc1OC)[C@@H]1COc2cccc(OC)c2C1 ZINC000013737110 563002441 /nfs/dbraw/zinc/00/24/41/563002441.db2.gz CZSCSNOFEQMOLJ-IBGZPJMESA-N 1 0 426.557 3.930 1 0 IHAFRO CC(=O)Oc1cc2c(CC[NH+]3CCN(c4cc(C)ccn4)CC3)c(C)n3c2c(c1)CCC3 ZINC000013740422 563003046 /nfs/dbraw/zinc/00/30/46/563003046.db2.gz ZTELHCNXPXEJMV-UHFFFAOYSA-N 1 0 432.568 3.889 1 0 IHAFRO [NH3+]CCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F ZINC000013740066 563003087 /nfs/dbraw/zinc/00/30/87/563003087.db2.gz HMZWFVSXVROBLA-UHFFFAOYSA-N 1 0 449.380 3.722 1 0 IHAFRO Cc1cccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]([NH3+])C(c2ccccc2)c2ccccc2)c1 ZINC000013779048 563006112 /nfs/dbraw/zinc/00/61/12/563006112.db2.gz HIKMLZGDNIUJMD-AZGAKELHSA-N 1 0 441.575 3.762 1 0 IHAFRO Cn1cc(C2=C(c3c4ccccc4n4c3CC[C@H](C[NH3+])CC4)C(=O)NC2=O)c2ccccc21 ZINC000013861112 563012628 /nfs/dbraw/zinc/01/26/28/563012628.db2.gz KHZQIBLXYBPFAA-INIZCTEOSA-N 1 0 438.531 3.611 1 0 IHAFRO OCc1n[nH]nc1-c1ccc2c(c1)[nH]nc2-c1cc2cc(C[NH+]3CCC(F)CC3)ccc2[nH]1 ZINC000014949274 563015543 /nfs/dbraw/zinc/01/55/43/563015543.db2.gz DABXYMYBOCROGP-UHFFFAOYSA-N 1 0 445.502 3.923 1 0 IHAFRO C=C1[NH2+]C(=C)C(C(=O)OC)C(c2ccccc2I)C1C(=O)OC ZINC000026177035 563029579 /nfs/dbraw/zinc/02/95/79/563029579.db2.gz FMLBWRCSJVXVCA-WSTOHFRZSA-N 1 0 427.238 3.712 1 0 IHAFRO Fc1ccc([C@H](c2nnnn2Cc2cccs2)N2CC[NH+](C3CCCCC3)CC2)cc1 ZINC000019343836 563022552 /nfs/dbraw/zinc/02/25/52/563022552.db2.gz TVTTUIXLOHKOCR-JOCHJYFZSA-N 1 0 440.592 3.962 3 0 IHAFRO CCCC[C@@](C)(O)[C@H]1[C@@H]2CC[N@@H+]3CC[C@@]45c6c7c(O)ccc6C[C@@H]3[C@@]24C=C[C@]1(OC)[C@@H]5O7 ZINC000026163518 563029224 /nfs/dbraw/zinc/02/92/24/563029224.db2.gz YRNWQXDPCCQSGA-GQPDVBDLSA-N 1 0 437.580 3.554 1 0 IHAFRO O=C1NCCN1CCC[NH+]1CCN([C@H]2C[C@@H](c3ccc(F)cc3)c3ccc(F)cc32)CC1 ZINC000026376661 563031159 /nfs/dbraw/zinc/03/11/59/563031159.db2.gz UIKUTSSOIQGDCL-UPVQGACJSA-N 1 0 440.538 3.779 1 0 IHAFRO [NH3+]CCNC(=O)c1cc(-c2c[nH]c3ccc(Br)cc32)nc2c(F)cccc12 ZINC000026650215 563034572 /nfs/dbraw/zinc/03/45/72/563034572.db2.gz FTZDRXLYCDSWCR-UHFFFAOYSA-N 1 0 427.277 3.973 1 0 IHAFRO CS(=O)(=O)Nc1cc([C@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccc(F)cc2)ccc1O ZINC000026822867 563037032 /nfs/dbraw/zinc/03/70/32/563037032.db2.gz KZONKMZNBDBPBW-NZQKXSOJSA-N 1 0 444.528 3.510 1 0 IHAFRO C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(OCc2ccccc2)cc1 ZINC000027200282 563040589 /nfs/dbraw/zinc/04/05/89/563040589.db2.gz RJKOYONXNLNXMV-KRWDZBQOSA-N 1 0 445.523 3.549 1 0 IHAFRO COc1ccc2c(c1)CC[N@H+]1C[C@H]3CCCN(S(=O)(=O)Cc4ccccc4)[C@@H]3C[C@@H]21 ZINC000027769801 563047173 /nfs/dbraw/zinc/04/71/73/563047173.db2.gz OHFFNOPRBXAFDC-HUVFLSCGSA-N 1 0 426.582 3.609 1 0 IHAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCn2c3ccccc3oc2=O)CC1 ZINC000027896608 563048182 /nfs/dbraw/zinc/04/81/82/563048182.db2.gz UBHSKAQBFPXIDN-UHFFFAOYSA-N 1 0 437.540 3.519 1 0 IHAFRO CCc1cc(NC(=O)NC[C@@H]2CCC[N@H+](CCc3ccccc3)C2)cc(-c2nnnn2C)c1 ZINC000028338196 563052744 /nfs/dbraw/zinc/05/27/44/563052744.db2.gz DWHXAJPDUCUCKY-NRFANRHFSA-N 1 0 447.587 3.516 1 0 IHAFRO O=C1NCN(c2ccccc2)C12CC[NH+]([C@@H]1CCCC[C@@]1(O)c1ccc(Cl)cc1)CC2 ZINC000028566838 563058298 /nfs/dbraw/zinc/05/82/98/563058298.db2.gz WKPQYOAQIHLRRG-RCZVLFRGSA-N 1 0 439.987 3.899 1 0 IHAFRO COc1ccc2nccc(-n3ncc4c3CC[C@@H]([NH2+]Cc3ccc5c(c3)OCCO5)C4)c2c1 ZINC000028703198 563061661 /nfs/dbraw/zinc/06/16/61/563061661.db2.gz MVWGUNGHFFTYIP-LJQANCHMSA-N 1 0 442.519 3.847 1 0 IHAFRO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)C(=O)N(Cc1ccc(F)cc1)C2=O ZINC000028884356 563067942 /nfs/dbraw/zinc/06/79/42/563067942.db2.gz SQNIJXWIDOCNNU-QGZVFWFLSA-N 1 0 437.515 3.616 1 0 IHAFRO Cc1nc2cc3c(cc2o1)CC[N@@H+](CCCSc1nnc(C2CCOCC2)n1C)CC3 ZINC000029127300 563074816 /nfs/dbraw/zinc/07/48/16/563074816.db2.gz RBZIHZIBFQXVQY-UHFFFAOYSA-N 1 0 441.601 3.742 1 0 IHAFRO O[C@@H]1CCC[N@H+](CCCNc2nc(Nc3cccc4nsnc43)nc3ccccc32)C1 ZINC000029203142 563076355 /nfs/dbraw/zinc/07/63/55/563076355.db2.gz GFJLAHMNNYVTLF-OAHLLOKOSA-N 1 0 435.557 3.637 1 0 IHAFRO CCOC(=O)C1=C(COCC[NH+](C)C)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000029405097 563079392 /nfs/dbraw/zinc/07/93/92/563079392.db2.gz IOWFHQFWJPQFCU-QGWGWZPUSA-N 1 0 436.936 3.710 1 0 IHAFRO O[C@@H](COc1ccccc1)CN1CC[NH+](C2c3ccccc3CCc3ccccc32)CC1 ZINC000029566580 563082663 /nfs/dbraw/zinc/08/26/63/563082663.db2.gz KEIMGTXXADBIOY-XMMPIXPASA-N 1 0 428.576 3.932 1 0 IHAFRO CN(C)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CC[NH2+]CC4)c3)c2)c1 ZINC000034638596 563086700 /nfs/dbraw/zinc/08/67/00/563086700.db2.gz IFCARSQCGCULTA-UHFFFAOYSA-N 1 0 428.580 3.755 1 0 IHAFRO CC[C@@H](C)Sc1ccc([C@@H]2[C@H]3C(=O)N(CC)C(=O)[C@H]3[C@]3(C(=O)OC)CCCC[N@H+]23)cc1 ZINC000036382414 563093914 /nfs/dbraw/zinc/09/39/14/563093914.db2.gz WLVBJZNQSRUVTQ-AEZSFPNCSA-N 1 0 444.597 3.651 3 0 IHAFRO COc1cccc([C@]23C[C@H]2C[N@H+](CCCSc2nnc(-c4ocnc4C)n2C)C3)c1 ZINC000038347006 563097486 /nfs/dbraw/zinc/09/74/86/563097486.db2.gz VSHFJDFDEHUHMG-HTAPYJJXSA-N 1 0 425.558 3.543 1 0 IHAFRO CN1C[C@](C)(COc2ccc(C(N)=[NH2+])cc2)Oc2cc(NC(=O)c3ccccc3)ccc21 ZINC000040429394 563103163 /nfs/dbraw/zinc/10/31/63/563103163.db2.gz DENPNXDAJOUNRS-RUZDIDTESA-N 1 0 430.508 3.889 1 0 IHAFRO CCCC[C@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(ccc4O)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000040498319 563104193 /nfs/dbraw/zinc/10/41/93/563104193.db2.gz LZTLVWCCEHZVHM-JVYHVUEVSA-N 1 0 425.569 3.554 1 0 IHAFRO CC[NH+](CC)Cc1cn2c3c1cccc3[C@H]1Cc3ccccc3N1C1=C2C(=O)N(C)C1=O ZINC000040913702 563111073 /nfs/dbraw/zinc/11/10/73/563111073.db2.gz IJARDWHSDQWBSQ-OAQYLSRUSA-N 1 0 426.520 3.768 1 0 IHAFRO CC[NH+](CC)Cc1cn2c3c1cccc3[C@@H]1Cc3ccccc3N1C1=C2C(=O)N(C)C1=O ZINC000040913700 563111106 /nfs/dbraw/zinc/11/11/06/563111106.db2.gz IJARDWHSDQWBSQ-NRFANRHFSA-N 1 0 426.520 3.768 1 0 IHAFRO COc1ccc(C[NH+]2CCC(C(=O)Nc3ccc4c(c3)CCc3nnc(C)n3-4)CC2)cc1 ZINC000040937414 563112940 /nfs/dbraw/zinc/11/29/40/563112940.db2.gz WSMCZNNPUSMLHD-UHFFFAOYSA-N 1 0 431.540 3.534 1 0 IHAFRO c1ccc2c(c1)c1c(n2CCc2nnn(CC[NH+]3CCCC3)n2)-c2ccccc2OCC1 ZINC000042892044 563116103 /nfs/dbraw/zinc/11/61/03/563116103.db2.gz DRXOOPBYFXWUOY-UHFFFAOYSA-N 1 0 428.540 3.568 1 0 IHAFRO CNC(=O)[C@H]1Cc2c3ccc(Cl)cc3[nH]c2C2(CC[NH+](CCc3ccccc3)CC2)N1 ZINC000045321750 563130338 /nfs/dbraw/zinc/13/03/38/563130338.db2.gz IZVJGHOBHCELDF-JOCHJYFZSA-N 1 0 436.987 3.615 1 0 IHAFRO CC[C@H](C)[C@H](NC(=O)N1CCC2(C[N@H+](C(C)C)[C@@H]2c2ccc(F)cc2)CC1)C(=O)OC ZINC000058506610 563143784 /nfs/dbraw/zinc/14/37/84/563143784.db2.gz BVNMUWNXRBKUDC-DZFGPLHGSA-N 1 0 433.568 3.970 1 0 IHAFRO Cc1cc(NC(=O)c2cn3c(n2)nc(C)c(C[NH3+])c3-c2ccc(Cl)cc2Cl)n(C)n1 ZINC000058592621 563145639 /nfs/dbraw/zinc/14/56/39/563145639.db2.gz BVKYXWNXHBSXKO-UHFFFAOYSA-N 1 0 444.326 3.764 1 0 IHAFRO O=C(c1ccc(-c2ccc3c(c2)CCN(CC[NH+]2CCCC2)C3=O)cc1F)N1CCCC1 ZINC000059112835 563146229 /nfs/dbraw/zinc/14/62/29/563146229.db2.gz PSOYZSZZNCJMRX-UHFFFAOYSA-N 1 0 435.543 3.823 1 0 IHAFRO CC[NH+](CC)CCN1CCc2[nH]c(/C=C3\C(=O)Nc4ccc(Cl)cc43)c(C)c2C1=O ZINC000064448380 563153408 /nfs/dbraw/zinc/15/34/08/563153408.db2.gz CCIRQCXOVCNPBI-LGMDPLHJSA-N 1 0 426.948 3.809 1 0 IHAFRO C[NH2+]Cc1cncc(-c2cnc3n[nH]c(-c4nc5cc6c(cc5[nH]4)OC(F)(F)O6)c3c2)c1 ZINC000072176704 563165690 /nfs/dbraw/zinc/16/56/90/563165690.db2.gz UTSGLAYQPMRERS-UHFFFAOYSA-N 1 0 435.394 3.604 1 0 IHAFRO O=c1[nH]cnc2cc(-c3cnc4nc(N5CCC([NH+]6CCCCC6)CC5)oc4c3)ccc21 ZINC000073296509 563172158 /nfs/dbraw/zinc/17/21/58/563172158.db2.gz NVRMIMQONQVGHQ-UHFFFAOYSA-N 1 0 430.512 3.581 1 0 IHAFRO Cc1nc2cnc(Oc3ccc4c(c3)ncn4C)cc2c(=O)n1C[C@H]1CCC[N@@H+](C(C)C)C1 ZINC000073313947 563172334 /nfs/dbraw/zinc/17/23/34/563172334.db2.gz FRGRMZRHUBDUDQ-SFHVURJKSA-N 1 0 446.555 3.899 1 0 IHAFRO CCC[N@H+](CCCOc1ccccc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000084709236 563177091 /nfs/dbraw/zinc/17/70/91/563177091.db2.gz WNSSKMKKIKGQGS-QHCPKHFHSA-N 1 0 430.499 3.625 1 0 IHAFRO CCCS(=O)(=O)NCCCc1ccc2c(c1)[C@H](Cc1ccc(F)c(F)c1)[C@@H]([NH3+])CC2 ZINC000088260902 563180192 /nfs/dbraw/zinc/18/01/92/563180192.db2.gz MKHJADDECCYHKH-REWPJTCUSA-N 1 0 436.568 3.827 1 0 IHAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc2c(c1)NC(=O)[C@H](Cc1ccccc1F)S2 ZINC000095555150 563181314 /nfs/dbraw/zinc/18/13/14/563181314.db2.gz GJOKBHBAUQVYFQ-UTKZUKDTSA-N 1 0 427.545 3.695 1 0 IHAFRO Cc1nc2ccc(C(=O)NCC[NH+]3CCCC3)cc2n2c1nnc2-c1ccccc1Cl ZINC000095594727 563191105 /nfs/dbraw/zinc/19/11/05/563191105.db2.gz KTVOIZSPBSYWIC-UHFFFAOYSA-N 1 0 434.931 3.732 1 0 IHAFRO C[C@@H]1CC[C@@H]2[C@H](C)[C@H]3CC[C@@]4(O)[C@@H]5C[C@H](O)[C@H]6C[C@H](O)CC[C@]6(C)[C@H]5C[C@H]4[C@@H]3C[N@@H+]2C1 ZINC000085510804 291372733 /nfs/dbraw/zinc/37/27/33/291372733.db2.gz NQGYOUYEGZOZBN-WLWPBHRKSA-N 1 0 431.661 3.678 1 0 biogenic,in-vitro IHAFRO Nc1[nH]c2cc3c(cc2[nH+]1)N(Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1)CCC3 ZINC000013451081 132346868 /nfs/dbraw/zinc/34/68/68/132346868.db2.gz WDRLKIRDOFPOEI-UHFFFAOYSA-N 1 0 434.521 3.636 1 0 IHAFRO COC(=O)c1csc(N2[NH2+]C3=C(C[C@H](c4ccccc4)CC3)[C@]2(O)C(F)(F)F)n1 ZINC000035999488 522380271 /nfs/dbraw/zinc/38/02/71/522380271.db2.gz CRGDPZWFEPSJKV-VFVRVIDISA-N 1 0 425.432 3.941 2 0 IHAFRO C[NH2+]CC(=O)N(C)c1ccccc1-c1cnc(Nc2ccc(-c3cnco3)c(OC)c2)o1 ZINC000003594926 562936729 /nfs/dbraw/zinc/93/67/29/562936729.db2.gz GCXUCNABIJKMRC-UHFFFAOYSA-N 1 0 433.468 3.931 1 0 IHAFRO COc1ccccc1C[NH+]1CCC2(CC[C@H](CNC(=O)c3ccccc3N(C)C)O2)CC1 ZINC000011995276 562980220 /nfs/dbraw/zinc/98/02/20/562980220.db2.gz BLKHIPFURCOAIJ-OAQYLSRUSA-N 1 0 437.584 3.705 1 0 IHAFRO COc1ccc([C@H]2Cc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000013450559 562987348 /nfs/dbraw/zinc/98/73/48/562987348.db2.gz DFJKLTLXNZYVRM-IRLDBZIGSA-N 1 0 430.932 3.515 1 0 IHAFRO COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@H+](CCCOc3ccc(C)cc3)C1)CC2 ZINC000013558939 562993713 /nfs/dbraw/zinc/99/37/13/562993713.db2.gz BGISCTXGJOCZFN-NRFANRHFSA-N 1 0 438.568 3.944 1 0 IHAFRO NC(=O)c1ccccc1N1CC[NH+](CCCCCC(=O)N[C@H]2CCCc3ccccc32)CC1 ZINC000013586564 562995476 /nfs/dbraw/zinc/99/54/76/562995476.db2.gz CUNIRIUQESLLLU-DEOSSOPVSA-N 1 0 448.611 3.662 1 0 IHAFRO CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2sc3c(c2C[NH3+])CCC3)c1 ZINC000013588564 562995981 /nfs/dbraw/zinc/99/59/81/562995981.db2.gz BAIVDVSLPPEYAA-UHFFFAOYSA-N 1 0 442.006 3.632 1 0 IHAFRO O=C(OCc1ccc(C[NH+]2CCC(O)CC2)o1)[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000013602067 562996899 /nfs/dbraw/zinc/99/68/99/562996899.db2.gz LRFRYNNSTCOFES-RUZDIDTESA-N 1 0 427.541 3.748 1 0 IHAFRO COc1cccc2c1CCC[C@H]2C[N@H+](C)CCc1ccc2c(c1)CCN2S(C)(=O)=O ZINC000013761429 563005100 /nfs/dbraw/zinc/00/51/00/563005100.db2.gz MEOJGBDHYIOFKS-FQEVSTJZSA-N 1 0 428.598 3.612 1 0 IHAFRO CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)[C@@H]([NH+]5CCSCC5)C[C@]4(C)[C@H]3C(=O)C[C@]12C ZINC000013762186 563005370 /nfs/dbraw/zinc/00/53/70/563005370.db2.gz FISGUNLNLAGOOP-MNDQBHQFSA-N 1 0 433.658 3.802 1 0 IHAFRO Nc1cccc(C[NH+]2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)c1 ZINC000013835851 563012230 /nfs/dbraw/zinc/01/22/30/563012230.db2.gz YRRVEDQQANFYHX-NLFFAJNJSA-N 1 0 443.538 3.673 1 0 IHAFRO O=C(Nc1cccc(-n2cnnn2)c1)[C@@H]1CCC[N@@H+](Cc2cccc(C(F)(F)F)c2)C1 ZINC000015080582 563017575 /nfs/dbraw/zinc/01/75/75/563017575.db2.gz FYILZDVLNOHWES-MRXNPFEDSA-N 1 0 430.434 3.532 3 0 IHAFRO CNc1nccc(-c2ccc(C(=O)N[C@@H](C[NH3+])Cc3ccc(Cl)cc3Cl)s2)n1 ZINC000016052680 563020951 /nfs/dbraw/zinc/02/09/51/563020951.db2.gz HHOVRZGUSBMKKU-CYBMUJFWSA-N 1 0 436.368 3.853 1 0 IHAFRO Cc1ccccc1C(=O)N[C@@H](C)c1nnc2n1CC[N@@H+](Cc1ccnc3ccccc13)CC2 ZINC000020514409 563025000 /nfs/dbraw/zinc/02/50/00/563025000.db2.gz GGGBVGZLBBPXMD-IBGZPJMESA-N 1 0 440.551 3.684 1 0 IHAFRO CCOc1cccc(CN2CC[NH+](C3CCC(O)(c4ccc5c(c4)OCO5)CC3)CC2)c1 ZINC000022926648 563025965 /nfs/dbraw/zinc/02/59/65/563025965.db2.gz GBKUWJAZZOWJFE-UHFFFAOYSA-N 1 0 438.568 3.762 1 0 IHAFRO COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCN1CC[NH+](C)CC1 ZINC000022933694 563026417 /nfs/dbraw/zinc/02/64/17/563026417.db2.gz OCOJRVKTWFTRDH-SREVYHEPSA-N 1 0 442.556 3.518 1 0 IHAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(CCOCC3CCC3)cc2)cc1OC ZINC000025971235 563027771 /nfs/dbraw/zinc/02/77/71/563027771.db2.gz VRRJKJKRWMVGEE-HSZRJFAPSA-N 1 0 443.584 3.635 1 0 IHAFRO CC(=O)Nc1ccc(OC[C@H](O)C[NH2+][C@H](C)CCCCC(=O)Nc2ccc(C)cc2)cc1 ZINC000026296979 563031090 /nfs/dbraw/zinc/03/10/90/563031090.db2.gz MHHCJOYFYLUHFU-AUSIDOKSSA-N 1 0 441.572 3.870 1 0 IHAFRO C[N@@H+]1[C@@H](Cc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@@H]2CN(CCc3cccc(F)c3)C[C@@H]21 ZINC000026567260 563033167 /nfs/dbraw/zinc/03/31/67/563033167.db2.gz MYHMUTRJJUPFSG-SEIBCYHCSA-N 1 0 444.558 3.677 1 0 IHAFRO O[C@H](Cn1ccc2cccnc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576609 563033733 /nfs/dbraw/zinc/03/37/33/563033733.db2.gz FVVGWGPKJPPLGH-VWLOTQADSA-N 1 0 426.564 3.804 1 0 IHAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccc(F)cc2)ccc1O ZINC000026822862 563036980 /nfs/dbraw/zinc/03/69/80/563036980.db2.gz KZONKMZNBDBPBW-REWPJTCUSA-N 1 0 444.528 3.510 1 0 IHAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccc(F)cc2)ccc1O ZINC000026822872 563037061 /nfs/dbraw/zinc/03/70/61/563037061.db2.gz KZONKMZNBDBPBW-OFNKIYASSA-N 1 0 444.528 3.510 1 0 IHAFRO C[C@@H](Cn1nc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2)C[NH+](C)C ZINC000027326252 563041612 /nfs/dbraw/zinc/04/16/12/563041612.db2.gz ONUPJWZPUKHDKJ-CQSZACIVSA-N 1 0 444.366 3.890 1 0 IHAFRO COc1ccc(Cl)c(Nc2ncnc3cc(OCN4CC[NH+](C)CC4)c(OC)cc32)c1 ZINC000027988950 563048860 /nfs/dbraw/zinc/04/88/60/563048860.db2.gz NYKJUWNNKIQRRC-UHFFFAOYSA-N 1 0 443.935 3.628 1 0 IHAFRO COc1ccc(NCC2CC2)c(C(=O)NC2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c1 ZINC000028522520 563056082 /nfs/dbraw/zinc/05/60/82/563056082.db2.gz MHRMHXVXRNSIPN-UHFFFAOYSA-N 1 0 437.540 3.640 1 0 IHAFRO NC(=[NH2+])COc1ccc(Cl)cc1-c1c2cc(C(F)(F)F)ccc2[nH]c(=O)c1CCO ZINC000028523684 563056274 /nfs/dbraw/zinc/05/62/74/563056274.db2.gz RXDYLSUWVSHLFX-UHFFFAOYSA-N 1 0 439.821 3.717 1 0 IHAFRO COc1ccc(N2CC(=O)N(c3cccc(F)c3)C2=O)cc1OCC[NH+]1CCCCC1 ZINC000028528309 563057169 /nfs/dbraw/zinc/05/71/69/563057169.db2.gz LJQKHXHTFSUMRK-UHFFFAOYSA-N 1 0 427.476 3.672 1 0 IHAFRO [NH3+][C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1P(=O)(Oc1ccccc1)Oc1ccccc1 ZINC000028827014 563066560 /nfs/dbraw/zinc/06/65/60/563066560.db2.gz OKHUDYOUNFDWEI-SFTDATJTSA-N 1 0 440.440 3.579 1 0 IHAFRO CCCC[N@@H+]1CC[C@@]23c4c5c(O)ccc4C[C@@H]1[C@]21CC[C@](OC)([C@@H]3O5)[C@@H](C(C)(C)O)C1 ZINC000029245540 563077166 /nfs/dbraw/zinc/07/71/66/563077166.db2.gz LLZSPMBAHRPHRA-KNLIIKEYSA-N 1 0 427.585 3.778 1 0 IHAFRO CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)O[C@@H]1CCC[N@H+](C)C1 ZINC000034207845 563085870 /nfs/dbraw/zinc/08/58/70/563085870.db2.gz WKEZGEHTYROLRA-MRXNPFEDSA-N 1 0 438.553 3.935 1 0 IHAFRO C[N@H+](Cc1ccc(Cl)c(Cl)c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000038253866 563097275 /nfs/dbraw/zinc/09/72/75/563097275.db2.gz VCJXLTGSEZMBGI-IBGZPJMESA-N 1 0 427.282 3.883 1 0 IHAFRO Cc1ccc2c(cc(F)cc2N2CC[NH+](CCCc3cccc4c3OCC(=O)N4C)CC2)n1 ZINC000040897030 563110594 /nfs/dbraw/zinc/11/05/94/563110594.db2.gz DFRRWIGBGSRDTE-UHFFFAOYSA-N 1 0 448.542 3.792 1 0 IHAFRO Cn1ncc(-c2ccccc2CN2CCC[C@@H]2C[NH+](C)C)c(Oc2ccc(F)cc2)c1=O ZINC000045228303 563125630 /nfs/dbraw/zinc/12/56/30/563125630.db2.gz PYIRTXRTDVNPNH-HXUWFJFHSA-N 1 0 436.531 3.905 1 0 IHAFRO Nc1ncc(-c2ccc(C(=O)NC[C@H]3CCC[NH2+]C3)cc2)nc1Oc1ccc2cc[nH]c2c1 ZINC000045244920 563126290 /nfs/dbraw/zinc/12/62/90/563126290.db2.gz HHUFICWXHSFBHG-INIZCTEOSA-N 1 0 442.523 3.729 1 0 IHAFRO Cc1ccc2c(c1)nc(N(C)C)nc2NCc1ccc(NC(=O)C2CC[NH+](C)CC2)cc1 ZINC000045245321 563126468 /nfs/dbraw/zinc/12/64/68/563126468.db2.gz DEGWZSAUWFEANH-UHFFFAOYSA-N 1 0 432.572 3.897 1 0 IHAFRO CC(C)c1[nH]c(=O)c(-c2csc(-c3ccncc3)n2)cc1C(=O)OCC[NH+]1CCCC1 ZINC000045258968 563127580 /nfs/dbraw/zinc/12/75/80/563127580.db2.gz SVZINFYUFRYAEN-UHFFFAOYSA-N 1 0 438.553 3.936 1 0 IHAFRO C[NH+](C)[C@@H]1CCN(C(=O)c2ccc(Cn3c4ccccc4nc3-c3ccccn3)cc2)C1 ZINC000045364359 563132992 /nfs/dbraw/zinc/13/29/92/563132992.db2.gz LFMGOFHMNMYPPI-OAQYLSRUSA-N 1 0 425.536 3.923 1 0 IHAFRO CC(C)C[C@@H]([NH3+])C(=O)N1CCn2c(nc(-c3ccccc3)c2Nc2ccc3c(c2)OCO3)C1 ZINC000045369985 563133357 /nfs/dbraw/zinc/13/33/57/563133357.db2.gz LTRQSZPORQBHNI-LJQANCHMSA-N 1 0 447.539 3.738 1 0 IHAFRO C/C=C/C[N@H+]1[C@@H]2CC[C@H]1[C@@H](C(=O)OC)[C@H](c1ccc(I)cc1)C2 ZINC000056727995 563142714 /nfs/dbraw/zinc/14/27/14/563142714.db2.gz WIPQYHNDILMGTM-UWGZBNAHSA-N 1 0 425.310 3.977 1 0 IHAFRO [NH3+][C@H]1C[C@@H]1c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 ZINC000072172253 563165156 /nfs/dbraw/zinc/16/51/56/563165156.db2.gz HDVDLEPVLVTECB-TZRRMPRUSA-N 1 0 429.520 3.977 1 0 IHAFRO [NH3+][C@@H]1C[C@H]1c1ccc(NC(=O)[C@@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 ZINC000072317586 563168472 /nfs/dbraw/zinc/16/84/72/563168472.db2.gz HDVDLEPVLVTECB-RBZQAINGSA-N 1 0 429.520 3.977 1 0 IHAFRO CN1CCN(C(=O)C[NH2+][C@H]2C[C@H]2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1 ZINC000073240812 563171341 /nfs/dbraw/zinc/17/13/41/563171341.db2.gz ACGHLMNRRAVGJC-FPOVZHCZSA-N 1 0 435.465 3.731 1 0 IHAFRO CC[N@@H+]1CCC[C@H](COC(=O)c2ccccc2N2C(=O)C[C@H](Cc3ccccc3)C2=O)C1 ZINC000082153459 563173488 /nfs/dbraw/zinc/17/34/88/563173488.db2.gz WTAUAQFVQAAVID-SFTDATJTSA-N 1 0 434.536 3.698 1 0 IHAFRO COc1ccc(-c2ccc(Nc3cccc(S(=O)(=O)CC[NH2+]CC4CC4)c3)nc2)cn1 ZINC000084687608 563175745 /nfs/dbraw/zinc/17/57/45/563175745.db2.gz RFWVLFDBTNGHQI-UHFFFAOYSA-N 1 0 438.553 3.669 1 0 IHAFRO [NH3+][C@@H]1CCc2ccc(CCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(Cl)c1 ZINC000088261179 563180365 /nfs/dbraw/zinc/18/03/65/563180365.db2.gz HUWUEKIVCBVROA-DHIUTWEWSA-N 1 0 433.017 3.812 1 0 IHAFRO Cn1c2cc(F)ccc2c2nc(N3CCC[C@@H]([NH3+])C3)n(Cc3ccccc3Cl)c2c1=O ZINC000095559242 563181989 /nfs/dbraw/zinc/18/19/89/563181989.db2.gz XQBPHZRPJIXBAO-MRXNPFEDSA-N 1 0 439.922 3.657 1 0 IHAFRO O=C1CCCN1C1CC[NH+](CCOc2ccc(Oc3nc4ncccc4s3)cc2)CC1 ZINC000095563100 563182853 /nfs/dbraw/zinc/18/28/53/563182853.db2.gz ARTHMYMZKYCXTE-UHFFFAOYSA-N 1 0 438.553 3.949 1 0 IHAFRO CC(C)(C)NC(=O)NCC[N@@H+]1CCC[C@H](CNC(=O)c2cc(Cl)cc(Cl)c2)C1 ZINC000095587116 563189373 /nfs/dbraw/zinc/18/93/73/563189373.db2.gz OVWZOKIZJAFDHH-CQSZACIVSA-N 1 0 429.392 3.533 1 0 IHAFRO CCCCCc1ccc(C(=O)NCCn2cc(CCCCCc3c[nH]c(N)[nH+]3)nn2)cc1 ZINC000095591286 563190262 /nfs/dbraw/zinc/19/02/62/563190262.db2.gz WFHHOSJOWHWDDB-UHFFFAOYSA-N 1 0 437.592 3.702 1 0 IHAFRO O=C(c1ccncc1)N1CCCC[N@@H+]2[C@@H](CO)[C@H](c3ccc(-c4ccccc4)cc3)[C@@H]2C1 ZINC000095874555 563194779 /nfs/dbraw/zinc/19/47/79/563194779.db2.gz NBQQUWFQDCSQQN-KKUQBAQOSA-N 1 0 427.548 3.814 1 0 IHAFRO OC[C@H](O)C[N@H+]1[C@H](CCc2cc(F)cc(F)c2)CC[C@@H]1CCc1cc(F)cc(F)c1 ZINC000096269927 563196655 /nfs/dbraw/zinc/19/66/55/563196655.db2.gz QRZWTDJZTKQDMM-XPWALMASSA-N 1 0 425.466 3.995 1 0 IHAFRO CCCCSc1nc(N)c2c(n1)N(Cc1cccc(C[NH+]3CCCC3)c1)CC(=O)N2 ZINC000096934196 563199215 /nfs/dbraw/zinc/19/92/15/563199215.db2.gz DAHMTGDNGNJMMI-UHFFFAOYSA-N 1 0 426.590 3.506 1 0 IHAFRO COc1c(O)ccc(CCC(=O)C[C@H](O)C[C@H](C)CCCO)c1-c1ccc(C[NH3+])cc1 ZINC000085597476 291369015 /nfs/dbraw/zinc/36/90/15/291369015.db2.gz ODQCBUSVTKXLHX-VGOFRKELSA-N 1 0 429.557 3.578 1 0 biogenic,in-vitro IHAFRO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)c3ccc(Br)o3)cc12 ZINC000002459445 132254713 /nfs/dbraw/zinc/25/47/13/132254713.db2.gz GTUUIWAFNOBUHR-UHFFFAOYSA-N 1 0 429.318 3.903 3 0 IHAFRO COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000003808807 562938414 /nfs/dbraw/zinc/93/84/14/562938414.db2.gz HKUIBYDTKWHKJU-NVSKSXHLSA-N 1 0 428.532 3.876 1 0 IHAFRO COc1ccc(C[NH+]2CCC3(CC[C@H](CNC(=O)c4ccco4)O3)CC2)c(OC)c1C ZINC000011882181 562979780 /nfs/dbraw/zinc/97/97/80/562979780.db2.gz ISZUVGUDGGZIAJ-LJQANCHMSA-N 1 0 428.529 3.549 1 0 IHAFRO Cc1oc(-c2cccc(NC(=O)[C@@H]3CCC[N@@H+](C)C3)c2)nc1CNC(=O)c1cccc(C)n1 ZINC000011974956 562980059 /nfs/dbraw/zinc/98/00/59/562980059.db2.gz XYHWPQQSRKASIX-LJQANCHMSA-N 1 0 447.539 3.564 1 0 IHAFRO COc1ccc2c(c1)c(C1CC[NH+](CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1 ZINC000013452485 562987436 /nfs/dbraw/zinc/98/74/36/562987436.db2.gz KTOKSMAKXHBMJM-UHFFFAOYSA-N 1 0 436.531 3.983 1 0 IHAFRO CN(C)C(=O)c1nc2ccc(Cl)cn2c1C[NH2+]Cc1cccc(OC(F)(F)F)c1 ZINC000013636637 562998340 /nfs/dbraw/zinc/99/83/40/562998340.db2.gz ZETRPNUERLJOOJ-UHFFFAOYSA-N 1 0 426.826 3.878 3 0 IHAFRO CCC[N@H+](CCCCN1C(=O)CC2(CCCC2)CC1=O)[C@H]1COc2cccc(O)c2C1 ZINC000013737093 563002389 /nfs/dbraw/zinc/00/23/89/563002389.db2.gz SWQROGXQGSMWNA-LJQANCHMSA-N 1 0 428.573 3.897 1 0 IHAFRO CC(=O)Nc1cccc(N2CC[NH+](CCCN3C(=O)CCc4c(Cl)cccc43)CC2)c1 ZINC000013803892 563008253 /nfs/dbraw/zinc/00/82/53/563008253.db2.gz BXUZSSMBXUJMTP-UHFFFAOYSA-N 1 0 440.975 3.790 1 0 IHAFRO CCCCCOC(=O)CC[NH+]1CCC(C(=O)OC)(N(C(=O)CC)c2ccccc2)CC1 ZINC000013822791 563010249 /nfs/dbraw/zinc/01/02/49/563010249.db2.gz IBDYPRYHTBLWEU-UHFFFAOYSA-N 1 0 432.561 3.561 1 0 IHAFRO Cn1cc(C2=C(c3c4ccccc4n4c3CCC[C@@H](C[NH3+])C4)C(=O)NC2=O)c2ccccc21 ZINC000013861113 563012639 /nfs/dbraw/zinc/01/26/39/563012639.db2.gz GTZDQDMUHJQKAS-INIZCTEOSA-N 1 0 438.531 3.611 1 0 IHAFRO COc1cc(=O)n2c(c1C(=O)N[C@@H](C)c1ccco1)CC[N@@H+](Cc1cc(C)ccc1C)CC2 ZINC000020599530 563025107 /nfs/dbraw/zinc/02/51/07/563025107.db2.gz SLUMALSVQNZOKD-IBGZPJMESA-N 1 0 449.551 3.616 1 0 IHAFRO O[C@H]1CCC[C@@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927515 563026200 /nfs/dbraw/zinc/02/62/00/563026200.db2.gz UBLMDZRUCWDZNJ-QPPBQGQZSA-N 1 0 430.539 3.849 1 0 IHAFRO O[C@@H]1Cc2cccc(I)c2C[C@@H]1[NH+]1CCC(c2ccccc2)CC1 ZINC000026180453 563029679 /nfs/dbraw/zinc/02/96/79/563029679.db2.gz FHYAUNJNVMGZQN-LEWJYISDSA-N 1 0 433.333 3.999 1 0 IHAFRO O=C1[C@@H]2CCCC[C@H]2C=NN1CCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000026572457 563033437 /nfs/dbraw/zinc/03/34/37/563033437.db2.gz BBONTYVGVUFBBF-RBUKOAKNSA-N 1 0 425.602 3.833 1 0 IHAFRO COc1cc(Cl)c(Cl)cc1C(=O)CCCC[NH+]1CCC2(CC1)NC(=O)NC2=O ZINC000026647284 563034615 /nfs/dbraw/zinc/03/46/15/563034615.db2.gz GIWWCFJNCWGLAP-UHFFFAOYSA-N 1 0 428.316 3.869 1 0 IHAFRO COc1ccc([C@@H]2Sc3c(F)cccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027734917 563046309 /nfs/dbraw/zinc/04/63/09/563046309.db2.gz KIJGKBAEJLZRTN-PMACEKPBSA-N 1 0 432.517 3.508 1 0 IHAFRO COc1ccc2c3c1O[C@H]1c4[nH]c5ccccc5c4C[C@@]4([NH3+])[C@@H](C2)N(CC2CC2)CC[C@]314 ZINC000028088175 563050186 /nfs/dbraw/zinc/05/01/86/563050186.db2.gz FMWAPMNLTHJZRN-NVSKSXHLSA-N 1 0 427.548 3.842 1 0 IHAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCc1cc3ccccc3o1)CC2 ZINC000028088069 563050226 /nfs/dbraw/zinc/05/02/26/563050226.db2.gz WFBWKHKBCPVUCU-UHFFFAOYSA-N 1 0 436.552 3.942 1 0 IHAFRO COc1ccc(S(=O)(=O)n2c3ccc(OC)cc3c3c2CCC[C@@H]3C[NH+](C)C)cc1 ZINC000028105384 563050732 /nfs/dbraw/zinc/05/07/32/563050732.db2.gz WIZPZSPDDVRVEJ-MRXNPFEDSA-N 1 0 428.554 3.877 1 0 IHAFRO CC(C)Nc1ncc(Cl)cc1C(=O)NC1CC[NH+](Cc2ccc3c(c2)CCO3)CC1 ZINC000028526601 563056967 /nfs/dbraw/zinc/05/69/67/563056967.db2.gz TTZCVNUVZDAQGO-UHFFFAOYSA-N 1 0 428.964 3.885 1 0 IHAFRO CCC[N@H+](CCN1CCN(c2ccccc2)CC1)[C@@H]1CCc2ccc3c(c2C1)CC(=O)N3 ZINC000028964237 563070944 /nfs/dbraw/zinc/07/09/44/563070944.db2.gz PJWMINWCBXFJAI-HSZRJFAPSA-N 1 0 432.612 3.573 1 0 IHAFRO CCC[N@H+](CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc3c(c2C1)CC(=O)N3 ZINC000028964243 563071012 /nfs/dbraw/zinc/07/10/12/563071012.db2.gz PJWMINWCBXFJAI-QHCPKHFHSA-N 1 0 432.612 3.573 1 0 IHAFRO O=C([C@@H]1C[NH2+]CCO1)N1CCC(c2cc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)CC1 ZINC000029125340 563074267 /nfs/dbraw/zinc/07/42/67/563074267.db2.gz VFHXHWPVNXOJOY-QHCPKHFHSA-N 1 0 434.515 3.577 1 0 IHAFRO O=S(=O)(NCCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1 ZINC000029125505 563074327 /nfs/dbraw/zinc/07/43/27/563074327.db2.gz RCWIUIQMHKIHBL-UHFFFAOYSA-N 1 0 443.396 3.645 1 0 IHAFRO CCNC(=O)N1CC[NH+](CCCCCCNc2cc(OC)cc3c(C)ccnc23)CC1 ZINC000029564574 563082457 /nfs/dbraw/zinc/08/24/57/563082457.db2.gz JXRYOGMAEVISBI-UHFFFAOYSA-N 1 0 427.593 3.871 1 0 IHAFRO CN(CC[NH+]1CCC(Cc2c[nH]c3ccc(F)cc23)CC1)S(=O)(=O)c1ccccc1 ZINC000029564666 563082484 /nfs/dbraw/zinc/08/24/84/563082484.db2.gz VWWJOACRVWQPPL-UHFFFAOYSA-N 1 0 429.561 3.882 1 0 IHAFRO C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(F)cc4)CC3)cc2)C[C@H](C)[NH2+]1 ZINC000034603840 563086435 /nfs/dbraw/zinc/08/64/35/563086435.db2.gz HXXABQAEGBRHAX-BGYRXZFFSA-N 1 0 438.591 3.654 1 0 IHAFRO C[NH2+][C@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(Cl)cc5)ccc4c3=O)cn2)C1 ZINC000035861370 563090216 /nfs/dbraw/zinc/09/02/16/563090216.db2.gz DAVBMFYLYDYHHC-FQEVSTJZSA-N 1 0 431.927 3.899 1 0 IHAFRO C[NH+](C)[C@@H]1CCC[C@H]1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)ncc1C(F)(F)F ZINC000040423917 563102787 /nfs/dbraw/zinc/10/27/87/563102787.db2.gz GEOPXFJNOXEGPU-HZPDHXFCSA-N 1 0 443.495 3.537 1 0 IHAFRO O[C@@H](C[NH2+]CCc1ccc(NC(=S)NCCc2ccccc2)cc1)COc1ccccc1 ZINC000043076577 563118331 /nfs/dbraw/zinc/11/83/31/563118331.db2.gz NUBHOZCEOIBWBB-DEOSSOPVSA-N 1 0 449.620 3.788 1 0 IHAFRO CS(=O)(=O)NCCC[NH2+]Cc1cccc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1 ZINC000045202052 563124948 /nfs/dbraw/zinc/12/49/48/563124948.db2.gz XCIGWXGRVUXJCX-UHFFFAOYSA-N 1 0 440.594 3.987 1 0 IHAFRO Cc1ccccc1OCCCC[N@@H+](C)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000049000137 563135252 /nfs/dbraw/zinc/13/52/52/563135252.db2.gz BBXQNKGWZJNUKH-HSZRJFAPSA-N 1 0 430.499 3.544 1 0 IHAFRO CN1CCC(=O)[C@]2(C1)[C@H](c1ccccc1)[C@@H](c1ccccc1)N[C@]21c2ccccc2NC1=O ZINC000058523587 563143864 /nfs/dbraw/zinc/14/38/64/563143864.db2.gz HXNCWXPBJHJBEB-KECVVUEUSA-N 1 0 437.543 3.853 1 0 IHAFRO Cc1ccc(CNCC2(F)CCN(C(=O)c3cc(Br)cs3)CC2)nc1 ZINC000064539677 563155071 /nfs/dbraw/zinc/15/50/71/563155071.db2.gz VSVDMIMYERSROL-UHFFFAOYSA-N 1 0 426.355 3.948 1 0 IHAFRO C[NH+](C)CCNC(=O)c1cc(C(C)(C)C)sc1NC(=O)Nc1ccc2n[nH]cc2c1 ZINC000066251454 563160018 /nfs/dbraw/zinc/16/00/18/563160018.db2.gz QUNYYWCMQDEBCS-UHFFFAOYSA-N 1 0 428.562 3.857 1 0 IHAFRO C[NH+]1CCN(CCCOc2ccc(NC(=O)NC34CC5CC(CC(C5)C3)C4)cc2)CC1 ZINC000066252603 563160158 /nfs/dbraw/zinc/16/01/58/563160158.db2.gz CGVMHMLUSBATQT-UHFFFAOYSA-N 1 0 426.605 3.793 1 0 IHAFRO CCCCCNc1nc(Nc2ccc(Cl)cc2)nc(N2CCN(CC[NH+](C)C)CC2)n1 ZINC000073224885 563171041 /nfs/dbraw/zinc/17/10/41/563171041.db2.gz NAVIBNDLWRRQLT-UHFFFAOYSA-N 1 0 447.031 3.554 1 0 IHAFRO CN1CCN(C(=O)C[NH2+][C@@H]2C[C@@H]2c2ccc(-c3cc(F)ccc3C(F)(F)F)cc2)CC1 ZINC000073240804 563171362 /nfs/dbraw/zinc/17/13/62/563171362.db2.gz ACGHLMNRRAVGJC-TZIWHRDSSA-N 1 0 435.465 3.731 1 0 IHAFRO O=C(NCC[NH+]1CCCC1)c1ccc(/C=C2\CCn3c2nc2cc(Cl)ccc2c3=O)cc1 ZINC000084604945 563174228 /nfs/dbraw/zinc/17/42/28/563174228.db2.gz PSOGAWHFIYVNRZ-XDJHFCHBSA-N 1 0 448.954 3.820 1 0 IHAFRO CS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@@H]([NH3+])CC2 ZINC000088260540 563180122 /nfs/dbraw/zinc/18/01/22/563180122.db2.gz WUUAVEZVOITAFJ-XLIONFOSSA-N 1 0 443.396 3.521 1 0 IHAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc2c(c1)NC(=O)[C@H](Cc1ccccc1F)S2 ZINC000095555151 563181298 /nfs/dbraw/zinc/18/12/98/563181298.db2.gz GJOKBHBAUQVYFQ-UWJYYQICSA-N 1 0 427.545 3.695 1 0 IHAFRO C[NH2+][C@H]1CCc2c(c3cc(OC)ccc3n2S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 ZINC000095555080 563181341 /nfs/dbraw/zinc/18/13/41/563181341.db2.gz XOAJSSJGAXVIQP-AWEZNQCLSA-N 1 0 438.471 3.982 1 0 IHAFRO CO[C@@H]1COCC[C@H]1[NH2+][C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ccc(Cl)cc3C2)C1 ZINC000095594114 563190921 /nfs/dbraw/zinc/19/09/21/563190921.db2.gz VMJUDXSWGXRDCN-KAQSZFGASA-N 1 0 432.992 3.567 1 0 IHAFRO C[C@H](CO)N1C[C@@H](C)[C@@H](C[NH+](C)C)OCc2ccccc2-c2c3ccccc3n(C)c2C1=O ZINC000095598929 563192274 /nfs/dbraw/zinc/19/22/74/563192274.db2.gz WKBGSUAXJVLQSN-KHCICDEESA-N 1 0 449.595 3.765 1 0 IHAFRO CCCCOc1ccc(C(=O)N(C)[C@@H]2Cc3ccc(C[NH2+]C[C@@H]4CCCO4)cc3C2)nc1 ZINC000096174237 563196065 /nfs/dbraw/zinc/19/60/65/563196065.db2.gz KNPIUXNUTJAQEI-PKTZIBPZSA-N 1 0 437.584 3.769 1 0 IHAFRO O=C1NCC2(CC[NH+](CCCC3(c4ccc(F)cc4)OCCO3)CC2)N1c1ccccc1 ZINC000001640517 562923573 /nfs/dbraw/zinc/92/35/73/562923573.db2.gz YHAAOYLFPAQIRN-UHFFFAOYSA-N 1 0 439.531 3.870 1 0 IHAFRO COC[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(C(=O)c2cn4ccc(C)cc4n2)CCO3)C1 ZINC000012030395 562980513 /nfs/dbraw/zinc/98/05/13/562980513.db2.gz FXSJEDRLEILPCC-NRFANRHFSA-N 1 0 448.567 3.536 1 0 IHAFRO COC[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(C(=O)c2cn4ccc(C)cc4n2)CCO3)C1 ZINC000012030393 562980531 /nfs/dbraw/zinc/98/05/31/562980531.db2.gz FXSJEDRLEILPCC-OAQYLSRUSA-N 1 0 448.567 3.536 1 0 IHAFRO COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](C)NC(=O)c1ccc(-c2ccccc2)cc1 ZINC000013443022 562986542 /nfs/dbraw/zinc/98/65/42/562986542.db2.gz KHKDEFVNVUMQQM-UZUQRXQVSA-N 1 0 429.520 3.788 1 0 IHAFRO CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H]([NH3+])CC(C)C)CC2)cc1 ZINC000013444759 562986887 /nfs/dbraw/zinc/98/68/87/562986887.db2.gz SKDLGPGMOATMSN-HSZRJFAPSA-N 1 0 431.621 3.736 1 0 IHAFRO Cc1c(F)c(Oc2cccc(NS(C)(=O)=O)c2)nc(Oc2cccc(C(N)=[NH2+])c2)c1F ZINC000013474017 562988582 /nfs/dbraw/zinc/98/85/82/562988582.db2.gz MNFKOURSJFRDBM-UHFFFAOYSA-N 1 0 448.451 3.908 1 0 IHAFRO Cc1c(C(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C[C@H](O)C[NH2+]C(C)(C)C ZINC000013555995 562993101 /nfs/dbraw/zinc/99/31/01/562993101.db2.gz KUSGGGSLNMFDSU-JOCHJYFZSA-N 1 0 435.568 3.512 1 0 IHAFRO CN(Cc1cnn(C)c1)C(=O)c1ccc(OC2CC[NH+](CCc3ccccc3)CC2)cc1 ZINC000013596760 562996642 /nfs/dbraw/zinc/99/66/42/562996642.db2.gz YNZCCURMXWWPLY-UHFFFAOYSA-N 1 0 432.568 3.778 3 0 IHAFRO CCc1c(C)c2cnc(Nc3ccc(N4CC[NH2+]CC4)cc3)nc2n(C2CCCC2)c1=O ZINC000013641548 562998419 /nfs/dbraw/zinc/99/84/19/562998419.db2.gz KPLNDKPZUNFKAQ-UHFFFAOYSA-N 1 0 432.572 3.931 1 0 IHAFRO CC(=[NH2+])N1CC[C@H](Oc2ccc([C@@H](Cc3cc4cc(C(N)=[NH2+])ccc4o3)C(=O)[O-])cc2)C1 ZINC000013735938 563002337 /nfs/dbraw/zinc/00/23/37/563002337.db2.gz ANKWUHWXZPQHEX-PZJWPPBQSA-N 1 0 434.496 3.578 1 0 IHAFRO O=C1[C@H]2CCCC[C@H]2C=NN1CCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013738140 563002789 /nfs/dbraw/zinc/00/27/89/563002789.db2.gz BBONTYVGVUFBBF-OALUTQOASA-N 1 0 425.602 3.833 1 0 IHAFRO CC(C)Oc1ccccc1N1CC[NH+](CCc2ccc(CN3CCCCC3=O)n2C)CC1 ZINC000013743829 563003728 /nfs/dbraw/zinc/00/37/28/563003728.db2.gz GGAUGSHUWKTQAH-UHFFFAOYSA-N 1 0 438.616 3.690 1 0 IHAFRO Nc1cccc(Cl)c1C(=O)NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013747168 563004163 /nfs/dbraw/zinc/00/41/63/563004163.db2.gz OYOIWPRKYLJCKE-UHFFFAOYSA-N 1 0 444.004 3.864 1 0 IHAFRO NC(=[NH2+])c1ccc(-c2csc(N(Cc3ccccc3)C3CC[NH+](CC(=O)[O-])CC3)n2)cc1 ZINC000013765836 563005602 /nfs/dbraw/zinc/00/56/02/563005602.db2.gz WCTQMYKQMWXKOY-UHFFFAOYSA-N 1 0 449.580 3.650 1 0 IHAFRO C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@H](C)[NH2+]1 ZINC000013795966 563007254 /nfs/dbraw/zinc/00/72/54/563007254.db2.gz FVAOOUVFQCEVRD-OKILXGFUSA-N 1 0 445.951 3.603 1 0 IHAFRO C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@@H](C)[NH2+]1 ZINC000013795961 563007262 /nfs/dbraw/zinc/00/72/62/563007262.db2.gz FVAOOUVFQCEVRD-ZIAGYGMSSA-N 1 0 445.951 3.603 1 0 IHAFRO C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)[C@@H](C)C[NH2+]1 ZINC000013796200 563007338 /nfs/dbraw/zinc/00/73/38/563007338.db2.gz GAQHMGYYEGQCRH-KBPBESRZSA-N 1 0 445.951 3.603 1 0 IHAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5oc4c3=O)C[C@@H]21 ZINC000013807860 563008730 /nfs/dbraw/zinc/00/87/30/563008730.db2.gz BGHNZJFYSHXJFO-HNAYVOBHSA-N 1 0 431.492 3.519 1 0 IHAFRO [NH3+]CCCCCOc1ccc(C(=O)N2CCC(N3c4ccccc4CCC3=O)CC2)cc1 ZINC000013832053 563011216 /nfs/dbraw/zinc/01/12/16/563011216.db2.gz BNICCTVCUCXRHZ-UHFFFAOYSA-N 1 0 435.568 3.778 1 0 IHAFRO CCC[NH+]1CCN(CCCNC(=O)c2ccc3c(c2)nc2c(c3Cl)CCCC2)CC1 ZINC000020286842 563024394 /nfs/dbraw/zinc/02/43/94/563024394.db2.gz BUWIVHUIKBQDRY-UHFFFAOYSA-N 1 0 429.008 3.915 3 0 IHAFRO OC1(c2ccc3c(c2)OCO3)CCC([NH+]2CCN(Cc3cccc(F)c3F)CC2)CC1 ZINC000022926671 563025933 /nfs/dbraw/zinc/02/59/33/563025933.db2.gz FBOJJARAXFVZLD-UHFFFAOYSA-N 1 0 430.495 3.642 1 0 IHAFRO Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5 ZINC000026668855 563035267 /nfs/dbraw/zinc/03/52/67/563035267.db2.gz NGYLHJBERSBQHN-NVSKSXHLSA-N 1 0 428.532 3.881 1 0 IHAFRO C[NH+]1CCC(N2c3ccc(Br)cc3C(c3ccccc3F)=NCC2=O)CC1 ZINC000027845308 563047309 /nfs/dbraw/zinc/04/73/09/563047309.db2.gz FRTFKFPQKTWFKA-UHFFFAOYSA-N 1 0 430.321 3.866 1 0 IHAFRO C[C@@H]1CCC[N@@H+]1CCCOc1ccc(N2CCN(C(=O)c3ccc(F)cc3)CC2=O)cc1 ZINC000028870285 563067468 /nfs/dbraw/zinc/06/74/68/563067468.db2.gz WUNPQUANLDUHHI-LJQANCHMSA-N 1 0 439.531 3.568 1 0 IHAFRO O=S(=O)(NCCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1Cl ZINC000029125548 563074385 /nfs/dbraw/zinc/07/43/85/563074385.db2.gz SEAGMAPOVPSARN-UHFFFAOYSA-N 1 0 443.396 3.645 1 0 IHAFRO CC(C)(C)OC(=O)NCCCC(=O)NCCCOc1cccc(C[NH+]2CCCCC2)c1 ZINC000029221715 563076812 /nfs/dbraw/zinc/07/68/12/563076812.db2.gz GXWHNNAJEOYVNF-UHFFFAOYSA-N 1 0 433.593 3.863 1 0 IHAFRO Cc1[nH]c2cn(CC(=O)N3CCCCC3)c(=O)c-2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000034805185 563087872 /nfs/dbraw/zinc/08/78/72/563087872.db2.gz RCUCVXSPMYHBOU-UHFFFAOYSA-N 1 0 447.366 3.791 1 0 IHAFRO CCNc1nc(N)[nH+]c(CC)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000036349176 563093101 /nfs/dbraw/zinc/09/31/01/563093101.db2.gz HRQSTGRXKCNECA-UHFFFAOYSA-N 1 0 425.558 3.736 1 0 IHAFRO CN(c1cccc2nc(CN3CCC[C@H]4CCc5cccnc5[C@H]43)cn21)[C@@H]1CC[N@H+](C)C1 ZINC000036479479 563095480 /nfs/dbraw/zinc/09/54/80/563095480.db2.gz ICZPLMCVXJLMHV-HXAGEGRHSA-N 1 0 430.600 3.769 1 0 IHAFRO CC[NH+](CC)Cc1ccc2c(c1)CC[C@H](N1CCN(CC[C@@H]3CCCS3)CC1=O)C2 ZINC000038149874 563096611 /nfs/dbraw/zinc/09/66/11/563096611.db2.gz JDFGTSZHKOFGPM-ZEQRLZLVSA-N 1 0 429.674 3.816 1 0 IHAFRO Cc1ccc2c(N3CC[NH+](CCc4ccc5c(c4)NC(=O)CO5)CC3)ccc(Cl)c2n1 ZINC000038940638 563098607 /nfs/dbraw/zinc/09/86/07/563098607.db2.gz FRFBWAJTOSLKJT-UHFFFAOYSA-N 1 0 436.943 3.892 1 0 IHAFRO O=C(NCc1cc(-c2cccc(CN3CC[NH2+]CC3)c2)ccc1F)c1ccc2c(c1)OCO2 ZINC000040431337 563103636 /nfs/dbraw/zinc/10/36/36/563103636.db2.gz YYMCSLOGSPQTBK-UHFFFAOYSA-N 1 0 447.510 3.557 1 0 IHAFRO O=C(Nc1ccccc1C(=O)Nc1ccc(Cl)cn1)c1ccc(C2=[NH+]CCCN2)cc1 ZINC000040893434 563110139 /nfs/dbraw/zinc/11/01/39/563110139.db2.gz FPGLKGGBGLNGJL-UHFFFAOYSA-N 1 0 433.899 3.980 1 0 IHAFRO O[C@@H](C[NH2+]CCc1ccc(NC(=S)NCc2ccccc2)cc1)COc1ccccc1 ZINC000042989689 563116372 /nfs/dbraw/zinc/11/63/72/563116372.db2.gz ZTNCARCECVHGLT-QHCPKHFHSA-N 1 0 435.593 3.745 1 0 IHAFRO COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)cn(CCC[NH+](C)C)c2c1 ZINC000043119847 563118759 /nfs/dbraw/zinc/11/87/59/563118759.db2.gz XPDRRWMFHONVML-UHFFFAOYSA-N 1 0 426.513 3.858 1 0 IHAFRO Cc1ccccc1CCNC(=O)c1cnc(N2CCN(c3cc[nH+]cc3)CC2)c(Cl)c1 ZINC000045189313 563123206 /nfs/dbraw/zinc/12/32/06/563123206.db2.gz CDHCGELEODEFBI-UHFFFAOYSA-N 1 0 435.959 3.738 1 0 IHAFRO COc1ccc2nccc([C@H](O)C[NH+]3CCC(NCc4nc5c(cccc5F)[nH]4)CC3)c2c1 ZINC000045193102 563123948 /nfs/dbraw/zinc/12/39/48/563123948.db2.gz RXISBZQAIHBBBJ-HSZRJFAPSA-N 1 0 449.530 3.546 1 0 IHAFRO Cc1ccc(C(=O)Nc2ccnc(N(C)C3CC[NH+](Cc4cccc(O)c4)CC3)c2)cn1 ZINC000045193487 563124089 /nfs/dbraw/zinc/12/40/89/563124089.db2.gz AFNBDNUCAMVNSY-UHFFFAOYSA-N 1 0 431.540 3.844 1 0 IHAFRO Cn1ncc(-c2ccccc2CN2CCC[C@H]2C[NH+](C)C)c(Oc2ccccc2F)c1=O ZINC000045228454 563125706 /nfs/dbraw/zinc/12/57/06/563125706.db2.gz LODKORVKKGRLGC-IBGZPJMESA-N 1 0 436.531 3.905 1 0 IHAFRO Cc1cc(N[C@@H](Cc2ccccc2)C(=O)Nc2ccccc2)nc(NCC[NH+]2CCCC2)n1 ZINC000045230847 563126227 /nfs/dbraw/zinc/12/62/27/563126227.db2.gz RAJYHZHMEMJDIS-QHCPKHFHSA-N 1 0 444.583 3.955 1 0 IHAFRO CC1(C)Cc2c(cccc2C[NH+]2CCC3(CCN(C(=O)c4ccnc(N)c4)CC3)CC2)O1 ZINC000045245622 563126559 /nfs/dbraw/zinc/12/65/59/563126559.db2.gz RWGFKKGYHOTXRZ-UHFFFAOYSA-N 1 0 434.584 3.896 1 0 IHAFRO O=C(Nc1cc2cc[nH]c(=O)c2cc1Cl)[C@H]1C[NH2+]C[C@@H]1c1ccc(Br)cc1 ZINC000049111622 563138245 /nfs/dbraw/zinc/13/82/45/563138245.db2.gz NEHGHSXICYDAEU-CVEARBPZSA-N 1 0 446.732 3.886 1 0 IHAFRO CNC(=O)Cn1c2ccccc2n(C2CC[NH+]([C@@H]3CCC(C)(C)CC3(C)C)CC2)c1=O ZINC000049112055 563138315 /nfs/dbraw/zinc/13/83/15/563138315.db2.gz VDOBZFFHOXPQEY-OAQYLSRUSA-N 1 0 426.605 3.791 1 0 IHAFRO O=C(NCC1CC[NH+](CCc2ccccc2)CC1)c1cn(Cc2ccccc2Cl)nn1 ZINC000058523737 563143888 /nfs/dbraw/zinc/14/38/88/563143888.db2.gz FYIKPZZPTVYUPI-UHFFFAOYSA-N 1 0 437.975 3.664 1 0 IHAFRO C[NH+](C)CCNC(=O)c1cccc(-c2cnc3c(NC=O)cc(-c4ccccc4F)cn23)c1 ZINC000061903896 563148025 /nfs/dbraw/zinc/14/80/25/563148025.db2.gz BJXFUMUBSYQNQM-UHFFFAOYSA-N 1 0 445.498 3.667 3 0 IHAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc(C(C)(C)CF)c2)CC1 ZINC000064528471 563154875 /nfs/dbraw/zinc/15/48/75/563154875.db2.gz BOKNVVDKNIATDN-XZOQPEGZSA-N 1 0 448.529 3.899 1 0 IHAFRO O=c1cc(OCCOc2ccc(F)cc2)ccn1-c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000066251412 563159962 /nfs/dbraw/zinc/15/99/62/563159962.db2.gz BMCQCQBJDOTTHX-UHFFFAOYSA-N 1 0 438.499 3.909 1 0 IHAFRO COc1cc(N2CC[NH2+]CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn32)n1 ZINC000072175033 563165340 /nfs/dbraw/zinc/16/53/40/563165340.db2.gz WDDCSCYJPKDFON-UHFFFAOYSA-N 1 0 435.919 3.607 1 0 IHAFRO C[NH+]1CCN(Cc2cccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3NC(=O)C4)c2)CC1 ZINC000073198929 563170080 /nfs/dbraw/zinc/17/00/80/563170080.db2.gz WHFMFBKDGPWVTN-UHFFFAOYSA-N 1 0 448.958 3.783 1 0 IHAFRO C[N@@H+]1CC[C@]23Cc4nc5cccc(C(F)(F)F)c5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13 ZINC000095558753 563181858 /nfs/dbraw/zinc/18/18/58/563181858.db2.gz CQJGLYPYRSUYPN-WXFUMESZSA-N 1 0 440.465 3.987 1 0 IHAFRO O=C(Nc1ccccc1COCCO)N[C@@H]1CC[N@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000095574961 563185518 /nfs/dbraw/zinc/18/55/18/563185518.db2.gz QBTMCFACBFWXTL-HSZRJFAPSA-N 1 0 437.515 3.884 1 0 IHAFRO C[N@@H+]1C[C@H](C(=O)NC2CCCC2)[C@@H](c2ccc(/C=C/C(=O)Nc3ccccc3N)cc2)C1 ZINC000095579672 563187062 /nfs/dbraw/zinc/18/70/62/563187062.db2.gz QVLDCXKVCVPRRS-WNJALKNKSA-N 1 0 432.568 3.625 1 0 IHAFRO COc1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C[NH2+]C(C)(C)c2ccccc2)c1 ZINC000095589077 563189592 /nfs/dbraw/zinc/18/95/92/563189592.db2.gz BAXFQUFGSBXQAX-LOSJGSFVSA-N 1 0 432.564 3.922 1 0 IHAFRO C[C@H]1CC[C@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](C[C@@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@H]3CC[C@@H]1[C@]2(C)O ZINC000070454875 291373009 /nfs/dbraw/zinc/37/30/09/291373009.db2.gz IUKLSMSEHKDIIP-UNDFRZIUSA-N 1 0 431.661 3.678 1 0 biogenic,in-vitro IHAFRO CN1CC[NH+]=C1c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1 ZINC000000590859 562918348 /nfs/dbraw/zinc/91/83/48/562918348.db2.gz SEZYIMBIPCRNQL-UHFFFAOYSA-N 1 0 433.899 3.932 1 0 IHAFRO C[N@H+](CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O ZINC000000601169 562918578 /nfs/dbraw/zinc/91/85/78/562918578.db2.gz HGIVBBHIACENDG-UHFFFAOYSA-N 1 0 430.911 3.759 1 0 IHAFRO O=C(NCCC[NH+]1CCCCCC1)c1ccc(CS(=O)(=O)Cc2ccccc2F)o1 ZINC000004436412 562943305 /nfs/dbraw/zinc/94/33/05/562943305.db2.gz ZDIMPGUUXPFYAK-UHFFFAOYSA-N 1 0 436.549 3.530 3 0 IHAFRO COc1ccc2c3c1O[C@H]1[C@@]34CC[NH2+][C@@H](C2)[C@]42CC[C@@]1(OC)[C@@H]([C@@](C)(O)C(C)(C)C)C2 ZINC000006018001 562945837 /nfs/dbraw/zinc/94/58/37/562945837.db2.gz GUFHEIAUPRGDNQ-WNRYEJLLSA-N 1 0 427.585 3.594 1 0 IHAFRO COc1ccc2c3c1O[C@H]1[C@@]34CC[NH2+][C@@H](C2)[C@]42CC[C@@]1(OC)[C@H]([C@@](C)(O)C(C)(C)C)C2 ZINC000006017997 562945872 /nfs/dbraw/zinc/94/58/72/562945872.db2.gz GUFHEIAUPRGDNQ-QAKCYAQJSA-N 1 0 427.585 3.594 1 0 IHAFRO COc1ccc2c3c1O[C@H]1[C@@]34CC[NH2+][C@@H](C2)[C@]42CC[C@@]1(OC)[C@@H]([C@](C)(O)C(C)(C)C)C2 ZINC000006018003 562945880 /nfs/dbraw/zinc/94/58/80/562945880.db2.gz GUFHEIAUPRGDNQ-DTQHUQOASA-N 1 0 427.585 3.594 1 0 IHAFRO Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccccc3)C(=S)NCCC[NH+](C)C)cc12 ZINC000006321934 562946715 /nfs/dbraw/zinc/94/67/15/562946715.db2.gz VDCYTKLCXWLUDF-UHFFFAOYSA-N 1 0 436.625 3.973 1 0 IHAFRO OCCC[NH2+]Cc1cc2ccc(F)cc2nc1N1CCN(c2cccc(Cl)c2)CC1 ZINC000011786889 562979296 /nfs/dbraw/zinc/97/92/96/562979296.db2.gz ITENZFOIEBZTCU-UHFFFAOYSA-N 1 0 428.939 3.826 1 0 IHAFRO C[NH2+][C@@H](CC(C)C)C(=O)NCCc1c(Br)[nH]c2ccc(Br)cc21 ZINC000013312242 562985698 /nfs/dbraw/zinc/98/56/98/562985698.db2.gz NGOMPZFXFWQELT-HNNXBMFYSA-N 1 0 445.199 3.986 1 0 IHAFRO COC(=O)/C=C1/CC[N@H+](C[C@@H]2CCCCN2C(=O)Cc2ccc(Cl)c(Cl)c2)C1 ZINC000013449200 562987071 /nfs/dbraw/zinc/98/70/71/562987071.db2.gz XVAYHCVKNSKOJY-WBILKINKSA-N 1 0 425.356 3.722 1 0 IHAFRO COc1ccccc1[C@@H]1Cc2cc(Cl)ccc2N(CC[NH+](C)C)C(=O)[C@@H]1OC(C)=O ZINC000013450721 562987311 /nfs/dbraw/zinc/98/73/11/562987311.db2.gz NWNGXIVUVIPBLD-SIKLNZKXSA-N 1 0 430.932 3.515 1 0 IHAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC2c3ccccc3-c3ccccc32)CC1 ZINC000013555163 562993098 /nfs/dbraw/zinc/99/30/98/562993098.db2.gz AQEUHBJRRKZFBK-BRVOVERQSA-N 1 0 431.580 3.814 1 0 IHAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H]2CC2(c2ccccc2)c2ccccc2)CC1 ZINC000013555156 562993126 /nfs/dbraw/zinc/99/31/26/562993126.db2.gz HTFPPBKBNFBYAI-VYEPWSALSA-N 1 0 445.607 3.617 1 0 IHAFRO COc1ccc2c(c1)[C@@H](NC(=O)CCC[NH+]1CCN(c3ccccc3OC)CC1)CCC2 ZINC000013586518 562995360 /nfs/dbraw/zinc/99/53/60/562995360.db2.gz DEWYNIPJGKJHFN-QHCPKHFHSA-N 1 0 437.584 3.800 1 0 IHAFRO Cc1cc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)CCC(=O)Nc3ccc(F)cc3)cc12 ZINC000013671927 562999966 /nfs/dbraw/zinc/99/99/66/562999966.db2.gz UNLNJMQYSJYUPP-UHFFFAOYSA-N 1 0 449.530 3.792 1 0 IHAFRO Nc1ccc(Cl)cc1C(=O)NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013747189 563004150 /nfs/dbraw/zinc/00/41/50/563004150.db2.gz VMUPGTNVNRQALH-UHFFFAOYSA-N 1 0 444.004 3.864 1 0 IHAFRO C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O)[C@@H]([N@@H+]5CCOC(C)(C)C5)C[C@@]43C)[C@@H]1CC[C@@H]2C(=O)CO ZINC000013762204 563005349 /nfs/dbraw/zinc/00/53/49/563005349.db2.gz GIMVRKZRJMTEEQ-MOKQGQCQSA-N 1 0 447.660 3.657 1 0 IHAFRO CC(=O)N(Cc1ccccc1)C[C@@H]1CC[N@H+](CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1 ZINC000013794077 563007077 /nfs/dbraw/zinc/00/70/77/563007077.db2.gz POKWFAKJJPVMRZ-JOCHJYFZSA-N 1 0 442.567 3.662 1 0 IHAFRO CSc1cccc(N2CC[NH+](CCCON3C(=O)CC4(CCCC4)CC3=O)CC2)c1 ZINC000013820854 563010007 /nfs/dbraw/zinc/01/00/07/563010007.db2.gz DFWFWFKGVBAJEG-UHFFFAOYSA-N 1 0 431.602 3.562 1 0 IHAFRO O=C1CC2(CCCC2)CCN1OCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013820867 563010074 /nfs/dbraw/zinc/01/00/74/563010074.db2.gz AAKNNWSCDBHEJI-UHFFFAOYSA-N 1 0 428.602 3.923 1 0 IHAFRO COc1cccc2c1CC[C@H]1C[N@@H+](CCN3Cc4cc(OC)c(OC)cc4NC3=O)C[C@@H]21 ZINC000013863042 563013176 /nfs/dbraw/zinc/01/31/76/563013176.db2.gz HJYOVHVIYFAHDI-OXJNMPFZSA-N 1 0 437.540 3.722 1 0 IHAFRO O=C(NC1CC[NH+](Cc2ccccc2)CC1)c1cc2cc(Br)ccc2oc1=O ZINC000015564666 563017862 /nfs/dbraw/zinc/01/78/62/563017862.db2.gz GLSIDGMLMYKUHZ-UHFFFAOYSA-N 1 0 441.325 3.950 1 0 IHAFRO CC(=O)N(C)c1cccc(CN2CC[NH+](CCOc3cccc4nc(C)ccc43)CC2)c1 ZINC000022445263 563025548 /nfs/dbraw/zinc/02/55/48/563025548.db2.gz RKCZDGJKAISPBB-UHFFFAOYSA-N 1 0 432.568 3.723 1 0 IHAFRO C[C@@H]1CC(=O)N(c2ccccc2C(=O)OC[C@@H]2CCC[N@H+](CCc3ccccc3)C2)C1=O ZINC000026383906 563031537 /nfs/dbraw/zinc/03/15/37/563031537.db2.gz BTHAUVMXXHPFKU-TZIWHRDSSA-N 1 0 434.536 3.698 1 0 IHAFRO O[C@@H](Cn1cnc2ccccc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576047 563033624 /nfs/dbraw/zinc/03/36/24/563033624.db2.gz VJQGEEWWQQUPMG-XMMPIXPASA-N 1 0 426.564 3.804 1 0 IHAFRO O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1C[NH+]1CCC2(CC1)OCCO2 ZINC000027553276 563043569 /nfs/dbraw/zinc/04/35/69/563043569.db2.gz RDCFOCHNIDSNRC-KRWDZBQOSA-N 1 0 427.372 3.756 1 0 IHAFRO CN(C(=O)C(c1ccccc1)c1ccccc1)[C@H](C[N@@H+]1CC[C@H](O)C1)c1cccc(N)c1 ZINC000027746128 563046674 /nfs/dbraw/zinc/04/66/74/563046674.db2.gz VSCAXFHHZFYAIN-LOSJGSFVSA-N 1 0 429.564 3.667 1 0 IHAFRO CC(C)(C)c1cc(I)c(OS(=O)(=O)c2ccccc2)c(C[NH3+])c1 ZINC000027855830 563047384 /nfs/dbraw/zinc/04/73/84/563047384.db2.gz KWQVQUITNRXLLO-UHFFFAOYSA-N 1 0 445.322 3.815 1 0 IHAFRO C[NH+](C)CCn1c2ccccc2nc(Nc2ccc(C(=O)NCc3cccs3)cc2)c1=O ZINC000028525943 563056842 /nfs/dbraw/zinc/05/68/42/563056842.db2.gz HOJDJMCNIIMTBO-UHFFFAOYSA-N 1 0 447.564 3.693 1 0 IHAFRO C[C@@H]1CN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)cc2)C[C@@H](C)[NH2+]1 ZINC000029048380 563072851 /nfs/dbraw/zinc/07/28/51/563072851.db2.gz JHUJONPWZQSLDC-VIYUYKEISA-N 1 0 442.519 3.856 1 0 IHAFRO COc1cccc2c1CC[C@@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5oc4c3=O)C[C@H]21 ZINC000034800969 563087356 /nfs/dbraw/zinc/08/73/56/563087356.db2.gz BGHNZJFYSHXJFO-BEFAXECRSA-N 1 0 431.492 3.519 1 0 IHAFRO COc1ccc(NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000035827739 563090043 /nfs/dbraw/zinc/09/00/43/563090043.db2.gz MFAQTRBFQFBHDG-BETUJISGSA-N 1 0 444.384 3.989 1 0 IHAFRO O=C(CCNC(=O)C(F)(F)F)N(c1ccccc1)C1CC[NH+](CCc2ccccc2)CC1 ZINC000036216363 563092155 /nfs/dbraw/zinc/09/21/55/563092155.db2.gz LBTODCUSAJWMJM-UHFFFAOYSA-N 1 0 447.501 3.795 1 0 IHAFRO Nc1c(Cl)cc(C(=O)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n2CCC[NH3+])cc1Cl ZINC000036383480 563094229 /nfs/dbraw/zinc/09/42/29/563094229.db2.gz BSPSIIPKTHOXAR-UHFFFAOYSA-N 1 0 447.244 3.762 3 0 IHAFRO c1c(CN2CCC[C@H]3CCc4cccnc4[C@H]32)nc2cccc(N3CC[N@@H+]4CCC[C@H]4C3)n12 ZINC000036477683 563095512 /nfs/dbraw/zinc/09/55/12/563095512.db2.gz JQRMXKBXTJQYNI-MYIHVTGJSA-N 1 0 442.611 3.913 1 0 IHAFRO COc1cc2c(Br)c[nH]c2c(C[NH2+]CCCNc2nc3cccnc3[nH]2)c1 ZINC000038839502 563098418 /nfs/dbraw/zinc/09/84/18/563098418.db2.gz NTTWATCHDBYZFE-UHFFFAOYSA-N 1 0 429.322 3.802 1 0 IHAFRO c1ccc2c(c1)c1c(n2CCc2nnn(CC[NH+]3CCCCC3)n2)-c2ccccc2OCC1 ZINC000040421900 563102363 /nfs/dbraw/zinc/10/23/63/563102363.db2.gz CVWVQONXYPVONT-UHFFFAOYSA-N 1 0 442.567 3.958 1 0 IHAFRO O=C(NCc1cccc(-c2cccc(CN3CC[NH2+]CC3)c2)c1F)c1ccc2c(c1)OCO2 ZINC000040430274 563103380 /nfs/dbraw/zinc/10/33/80/563103380.db2.gz UUUSUGOZBNBBQR-UHFFFAOYSA-N 1 0 447.510 3.557 1 0 IHAFRO CCOC(=O)c1c(=O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1NCC[NH+](C)C ZINC000040878885 563109680 /nfs/dbraw/zinc/10/96/80/563109680.db2.gz SRUDYSRMYFRMFY-UHFFFAOYSA-N 1 0 438.553 3.508 1 0 IHAFRO CC(=O)Nc1cc(-c2cccc(O[C@H]3CC[N@@H+](C(C)C)C3)c2)nc(-n2nc(C)cc2C)n1 ZINC000040894312 563110268 /nfs/dbraw/zinc/11/02/68/563110268.db2.gz UAVPYOCGCXNBPX-NRFANRHFSA-N 1 0 434.544 3.766 1 0 IHAFRO FC(F)(F)c1ccc(N2CCN(c3[nH+][nH]c(Cc4ccccc4)c4ncnc3-4)CC2)nc1 ZINC000040976778 563115407 /nfs/dbraw/zinc/11/54/07/563115407.db2.gz XPUXVKSBEIUMDI-UHFFFAOYSA-N 1 0 439.445 3.684 1 0 IHAFRO Cc1cc(-c2cccc(C[NH2+]C3CCN(C)CC3)c2)ccc1S(=O)(=O)NC1CCC1 ZINC000045168328 563122572 /nfs/dbraw/zinc/12/25/72/563122572.db2.gz FKBIKBZOQUYSLN-UHFFFAOYSA-N 1 0 427.614 3.677 1 0 IHAFRO C[NH+](C)[C@H]1CCN(C(=O)c2ccc(Cn3c4ccccc4nc3-c3ccccn3)cc2)C1 ZINC000045364363 563132956 /nfs/dbraw/zinc/13/29/56/563132956.db2.gz LFMGOFHMNMYPPI-NRFANRHFSA-N 1 0 425.536 3.923 1 0 IHAFRO CNC(=O)Cn1c2ccccc2n(C2CC[NH+](Cc3ccc4ccccc4c3)CC2)c1=O ZINC000049021793 563135770 /nfs/dbraw/zinc/13/57/70/563135770.db2.gz AZOXTSAKHFHPFD-UHFFFAOYSA-N 1 0 428.536 3.539 1 0 IHAFRO Cn1c2cc(-c3cnc(NC[C@@H]([NH3+])Cc4ccc(C(F)(F)F)cc4)s3)ccc2[nH]c1=O ZINC000049035162 563136239 /nfs/dbraw/zinc/13/62/39/563136239.db2.gz FLAQHSSOAXIOIA-HNNXBMFYSA-N 1 0 447.486 3.991 1 0 IHAFRO CC(C)c1ccccc1OC[C@@H](O)C[NH+]1CCC(CN2C(=O)c3ccccc3C2=O)CC1 ZINC000049035994 563136374 /nfs/dbraw/zinc/13/63/74/563136374.db2.gz HTODTPFUFZLFBO-FQEVSTJZSA-N 1 0 436.552 3.558 1 0 IHAFRO CC(C)Oc1ccccc1N1CC[NH+](C2CCC(N3C(=O)c4ccncc4C3=O)CC2)CC1 ZINC000052634953 563140845 /nfs/dbraw/zinc/14/08/45/563140845.db2.gz TVYZZMXYQYLCHO-UHFFFAOYSA-N 1 0 448.567 3.598 1 0 IHAFRO C[NH+]1CCN(Cc2c3c(nc4cccc(Cl)c42)-c2cc4ccccc4c(=O)n2C3)CC1 ZINC000058568308 563144599 /nfs/dbraw/zinc/14/45/99/563144599.db2.gz MLBMFOJCDVDUOT-UHFFFAOYSA-N 1 0 430.939 3.979 1 0 IHAFRO C[C@@H]1CN([C@@H](c2nnnn2Cc2ccccc2)c2ccc(F)cc2)C[C@H](C)[N@H+]1C1CCC1 ZINC000062224989 563152203 /nfs/dbraw/zinc/15/22/03/563152203.db2.gz ZICGCWZRKDXTNP-YDIMBITNSA-N 1 0 434.563 3.897 1 0 IHAFRO O=c1[nH]c2ccccc2n1C1CC[NH+](CCCCOc2ccc3c(c2)NC(=O)CC3)CC1 ZINC000072112336 563163419 /nfs/dbraw/zinc/16/34/19/563163419.db2.gz LETHKPPNRMMQLD-UHFFFAOYSA-N 1 0 434.540 3.710 1 0 IHAFRO Cc1cc(O)ccc1Nc1nc2ccc(N(C)C(=O)/C=C/C[NH+](C)C)cc2n2cncc12 ZINC000073198448 563169977 /nfs/dbraw/zinc/16/99/77/563169977.db2.gz WWGGVYTUKPJKPA-AATRIKPKSA-N 1 0 430.512 3.721 1 0 IHAFRO O=C(OCCF)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1cccc(/C=C\I)c1)[NH2+]2 ZINC000073198715 563170090 /nfs/dbraw/zinc/17/00/90/563170090.db2.gz MBCIBUXZJAIISR-XAMFQDPGSA-N 1 0 429.273 3.829 1 0 IHAFRO COc1c(O)c2c(=O)cc(-c3ccccc3)oc2cc1OCCCC[NH+]1CCN(C)CC1 ZINC000073220631 563170526 /nfs/dbraw/zinc/17/05/26/563170526.db2.gz BBOKNPXNARZPSY-UHFFFAOYSA-N 1 0 438.524 3.581 1 0 in-vivo IHAFRO CC(C)c1cc(C[NH2+]CCN2CCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)on1 ZINC000073259032 563171493 /nfs/dbraw/zinc/17/14/93/563171493.db2.gz IADUNNNFIUCSBL-UHFFFAOYSA-N 1 0 425.360 3.652 1 0 IHAFRO CN(C)C(=O)[C@@H](Cc1ccccc1F)C[NH+]1CCC2(CC1)OCCc1cc(F)sc12 ZINC000084732506 563178774 /nfs/dbraw/zinc/17/87/74/563178774.db2.gz QZQYLBAKQQZEPK-SFHVURJKSA-N 1 0 434.552 3.837 1 0 IHAFRO CS(=O)(=O)NCCOc1ccc2c(c1)[C@@H](Cc1ccc(Cl)c(Cl)c1)[C@H]([NH3+])CC2 ZINC000088260538 563180121 /nfs/dbraw/zinc/18/01/21/563180121.db2.gz WUUAVEZVOITAFJ-YLJYHZDGSA-N 1 0 443.396 3.521 1 0 IHAFRO [NH3+][C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(Cl)c1 ZINC000088261149 563180376 /nfs/dbraw/zinc/18/03/76/563180376.db2.gz ARGQHYFUQIQHEO-DHIUTWEWSA-N 1 0 449.016 3.648 1 0 IHAFRO Cc1ccc2c(c1)c1nc(N3CCC[C@@H]([NH3+])C3)n(Cc3ccccc3Cl)c1c(=O)n2C ZINC000095560085 563182206 /nfs/dbraw/zinc/18/22/06/563182206.db2.gz YPKNVBUPUVNUJB-QGZVFWFLSA-N 1 0 435.959 3.826 1 0 IHAFRO O=S(=O)(NCC1CC[NH+](CCOc2cccc(F)c2)CC1)c1cccc(Cl)c1 ZINC000095573180 563184940 /nfs/dbraw/zinc/18/49/40/563184940.db2.gz JJOQQHOWCXQERZ-UHFFFAOYSA-N 1 0 426.941 3.548 1 0 IHAFRO Cc1cccc(-c2ccc([C@H]3[C@H](CO)[N@@H+]4CCCCN(Cc5cncnc5)C[C@@H]34)cc2)c1 ZINC000095872144 563194666 /nfs/dbraw/zinc/19/46/66/563194666.db2.gz QXOMSULLTMTKRP-GMQQYTKMSA-N 1 0 428.580 3.877 1 0 IHAFRO C[NH+]1CCN(c2cccc(Nc3nc4c(NCc5ccccc5F)cccn4n3)c2)CC1 ZINC000096169895 563195422 /nfs/dbraw/zinc/19/54/22/563195422.db2.gz HUOBWLYYEVZCHK-UHFFFAOYSA-N 1 0 431.519 3.976 1 0 IHAFRO O=C(N[C@@H]1Cc2ccc(C[NH+]3CCCCCC3)cc2C1)c1ccc(OC[C@@H]2CCCO2)cn1 ZINC000096174229 563196084 /nfs/dbraw/zinc/19/60/84/563196084.db2.gz CJFLHNDFAXIGTP-NOZRDPDXSA-N 1 0 449.595 3.913 1 0 IHAFRO Cc1cc(N2CC[C@@H]([N@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000096929269 563198578 /nfs/dbraw/zinc/19/85/78/563198578.db2.gz JPRNSFJGDQASLM-GHTZIAJQSA-N 1 0 441.597 3.714 1 0 IHAFRO C[C@H]1CC[C@@H]2[N@H+](C1)C[C@H]1[C@H]3C[C@H]4[C@@H](C[C@H](O)[C@H]5C[C@@H](O)CC[C@]45C)[C@@H]3CC[C@@H]1[C@]2(C)O ZINC000070454873 291373000 /nfs/dbraw/zinc/37/30/00/291373000.db2.gz IUKLSMSEHKDIIP-APXHOZJESA-N 1 0 431.661 3.678 1 0 biogenic,in-vitro IHAFRO C[C@H]1CC[C@H]2[N@H+](C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](O)CC[C@]45C)[C@H]3CC[C@@H]1[C@]2(C)O ZINC000070454872 291373070 /nfs/dbraw/zinc/37/30/70/291373070.db2.gz IQDIERHFZVCNRZ-YJEFBLOJSA-N 1 0 429.645 3.886 1 0 biogenic,in-vitro IHAFRO Cc1c(C(=O)N(C)c2cc(Cl)ccc2C)sc2ncnc(N3CC[NH+](C)CC3)c12 ZINC000021636617 525560480 /nfs/dbraw/zinc/56/04/80/525560480.db2.gz RLXMEQYDHAFIKG-UHFFFAOYSA-N 1 0 429.977 3.990 1 0 IHAFRO CN1C(=O)c2ccccc2[C@H](C(=O)NCCC[NH+]2CCCC2)[C@H]1c1c[nH]c2ccccc21 ZINC000002469362 562928192 /nfs/dbraw/zinc/92/81/92/562928192.db2.gz IVLCNRIGUAXUJN-BJKOFHAPSA-N 1 0 430.552 3.681 3 0 IHAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)C23CC4CC(CC(C4)C2)C3)CC1 ZINC000005319617 562943905 /nfs/dbraw/zinc/94/39/05/562943905.db2.gz PRZPXKIXNNNNCD-UHFFFAOYSA-N 1 0 425.617 3.930 1 0 IHAFRO Cc1oc(-c2ccccc2NC(=O)c2cccnc2)nc1CNC(=O)[C@H]1CCCCC[N@H+]1C ZINC000011995562 562980170 /nfs/dbraw/zinc/98/01/70/562980170.db2.gz ZCPZDANLZJWIPS-JOCHJYFZSA-N 1 0 447.539 3.788 1 0 IHAFRO Cc1nc2ccc(C(=O)NC[C@@H]3CCC4(CC[NH+](Cc5cccnc5)CC4)O3)cc2nc1C ZINC000011995321 562980201 /nfs/dbraw/zinc/98/02/01/562980201.db2.gz BIVATGDNVBWIIF-QFIPXVFZSA-N 1 0 445.567 3.585 1 0 IHAFRO CC(C)c1c(C(=O)N(C)C[C@@H]2CCC[N@H+](C)C2)cnn1-c1nccc(-c2cccs2)n1 ZINC000012121604 562980769 /nfs/dbraw/zinc/98/07/69/562980769.db2.gz LLVCYZIMXUPMAF-QGZVFWFLSA-N 1 0 438.601 3.928 1 0 IHAFRO COc1ccccc1N1CC[NH+](CCCCN2CCn3c(cc4ccccc43)C2=O)CC1 ZINC000012356444 562981530 /nfs/dbraw/zinc/98/15/30/562981530.db2.gz BUVJSGDYMDZIDN-UHFFFAOYSA-N 1 0 432.568 3.708 1 0 IHAFRO COc1cccc2cc(C(=O)NCCCC[NH+]3CCN(c4ccccc4OC)CC3)oc21 ZINC000013679086 563000765 /nfs/dbraw/zinc/00/07/65/563000765.db2.gz RZJRKBKBJHIRPW-UHFFFAOYSA-N 1 0 437.540 3.782 1 0 IHAFRO C[C@@H]1[NH2+]CCN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)[C@H]1C ZINC000013796214 563007421 /nfs/dbraw/zinc/00/74/21/563007421.db2.gz SXXBAKJGMRVJNF-KBPBESRZSA-N 1 0 445.951 3.603 1 0 IHAFRO COc1cccc2c1CC[C@@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]21 ZINC000013807846 563008594 /nfs/dbraw/zinc/00/85/94/563008594.db2.gz ZDDVINUQFJEMFL-DNVCBOLYSA-N 1 0 447.560 3.575 1 0 IHAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@@H]21 ZINC000013807844 563008632 /nfs/dbraw/zinc/00/86/32/563008632.db2.gz ZDDVINUQFJEMFL-HNAYVOBHSA-N 1 0 447.560 3.575 1 0 IHAFRO CCN(CC[NH+](C)C)C(=O)c1ccc2cc(-c3csc(-c4ccncc4)n3)c(=O)[nH]c2c1 ZINC000014974725 563016784 /nfs/dbraw/zinc/01/67/84/563016784.db2.gz BNVJXUKXMSVXHJ-UHFFFAOYSA-N 1 0 447.564 3.737 1 0 IHAFRO CCCN(CCOC)c1cc(C)[nH+]c2c1NC(=O)CN2c1cc(OC)c(OC)cc1C ZINC000014975063 563016824 /nfs/dbraw/zinc/01/68/24/563016824.db2.gz USWMKGDQSNWJEC-UHFFFAOYSA-N 1 0 428.533 3.669 1 0 IHAFRO COc1ccc(-c2cn3c([n+]2-c2c(C)n(C)n(-c4ccccc4)c2=O)CCCCC3)cc1 ZINC000015962385 563020494 /nfs/dbraw/zinc/02/04/94/563020494.db2.gz BBIHGPGVGCOXHP-UHFFFAOYSA-N 1 0 429.544 3.965 3 0 IHAFRO O=C1NC(=O)C(=CNc2ccc(C[NH+]3CCCC3)cc2)c2cc(Br)ccc21 ZINC000018068793 563022189 /nfs/dbraw/zinc/02/21/89/563022189.db2.gz JFEKAVPMVOLVTH-UNOMPAQXSA-N 1 0 426.314 3.768 1 0 in-vivo IHAFRO O[C@@H]1CCC[C@H]1C[NH+]1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000022927518 563026192 /nfs/dbraw/zinc/02/61/92/563026192.db2.gz UBLMDZRUCWDZNJ-XUZZJYLKSA-N 1 0 430.539 3.849 1 0 IHAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(C(C)C)c[nH]3)cc2)cc1OC ZINC000026016588 563028624 /nfs/dbraw/zinc/02/86/24/563028624.db2.gz MNFXHOXNYLMXRT-HXUWFJFHSA-N 1 0 439.556 3.789 1 0 IHAFRO C[C@H](Cn1nc2n(c1=O)-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2)C[NH+](C)C ZINC000027326247 563041633 /nfs/dbraw/zinc/04/16/33/563041633.db2.gz ONUPJWZPUKHDKJ-AWEZNQCLSA-N 1 0 444.366 3.890 1 0 IHAFRO CC1(C)CC(=O)N(CCCC[NH+]2CCN(c3ncccc3-c3ccccc3)CC2)C(=O)C1 ZINC000027711667 563045637 /nfs/dbraw/zinc/04/56/37/563045637.db2.gz WXONACZIXYFYMN-UHFFFAOYSA-N 1 0 434.584 3.826 1 0 IHAFRO COc1ccc([C@@H]2Sc3cc(Cl)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC=O)cc1 ZINC000027730706 563046063 /nfs/dbraw/zinc/04/60/63/563046063.db2.gz VWJOIQMPGNLVCM-UXHICEINSA-N 1 0 434.945 3.632 1 0 IHAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2cccc3c2[C@@H]2CCCCC[C@]32O)cc1OC ZINC000027880388 563047852 /nfs/dbraw/zinc/04/78/52/563047852.db2.gz DZPPRXOVUPKCCT-BVFVYWQFSA-N 1 0 441.568 3.525 1 0 IHAFRO O=C1NCN(c2ccccc2)C12CC[NH+]([C@@H]1CCCC[C@@]1(O)c1cccc(Cl)c1)CC2 ZINC000028564039 563057867 /nfs/dbraw/zinc/05/78/67/563057867.db2.gz ULIDDDOUQBKLCU-RCZVLFRGSA-N 1 0 439.987 3.899 1 0 IHAFRO O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)[C@H]1CCC(=O)N1Cc1ccccc1 ZINC000028569324 563058785 /nfs/dbraw/zinc/05/87/85/563058785.db2.gz MALGFXLICQOISU-RUZDIDTESA-N 1 0 445.607 3.664 1 0 IHAFRO CC(C)CC(=O)NCCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000028714008 563063224 /nfs/dbraw/zinc/06/32/24/563063224.db2.gz VDAPAJIEYQOEAB-UHFFFAOYSA-N 1 0 446.039 3.860 1 0 IHAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCc4c([nH]c5ccccc54)C3)C[N@H+](C)[C@@H]1C2 ZINC000028950423 563069473 /nfs/dbraw/zinc/06/94/73/563069473.db2.gz IJWFRTSKNOENFW-MPCDZSKCSA-N 1 0 429.564 3.797 1 0 IHAFRO O=C(CN1CCCC[C@H]1C[NH+]1CCCCC1)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000029416673 563080110 /nfs/dbraw/zinc/08/01/10/563080110.db2.gz CYFPJXMZQJRQQU-IBGZPJMESA-N 1 0 433.556 3.652 1 0 IHAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cc2cc(I)ccc2cc1OC ZINC000029469268 563080458 /nfs/dbraw/zinc/08/04/58/563080458.db2.gz GCZXCWWIJNGSKF-INIZCTEOSA-N 1 0 438.309 3.667 1 0 IHAFRO O=C(C(=O)N1CCN(c2cc[nH+]cc2)CC1)c1cn(Cc2ccc(F)cc2)c2ccccc12 ZINC000033971135 563085147 /nfs/dbraw/zinc/08/51/47/563085147.db2.gz BOLLAZLXDHZDNX-UHFFFAOYSA-N 1 0 442.494 3.755 1 0 IHAFRO C[N@H+](Cc1ccc(C(F)(F)F)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000034661615 563086829 /nfs/dbraw/zinc/08/68/29/563086829.db2.gz GUUAOTGRAGARIQ-IBGZPJMESA-N 1 0 426.389 3.595 1 0 IHAFRO COc1cc(OC)cc(-c2cc(=O)c3ccc(OC[C@@H](O)C[NH2+]C(C)(C)C)cc3o2)c1 ZINC000038239689 563097158 /nfs/dbraw/zinc/09/71/58/563097158.db2.gz RVEUJUQUNVOHRM-INIZCTEOSA-N 1 0 427.497 3.605 1 0 IHAFRO C[C@@H]1C[NH2+]CCN1Cc1ccc(COC(=O)[C@@](O)(c2ccccc2)C2CCCCC2)o1 ZINC000038428200 563097642 /nfs/dbraw/zinc/09/76/42/563097642.db2.gz QTORWXNULFNJEK-KBMIEXCESA-N 1 0 426.557 3.585 1 0 IHAFRO CN1C[C@@](C)(COc2ccc(C(N)=[NH2+])cc2)Oc2cc(NC(=O)c3ccccc3)ccc21 ZINC000040429396 563103207 /nfs/dbraw/zinc/10/32/07/563103207.db2.gz DENPNXDAJOUNRS-VWLOTQADSA-N 1 0 430.508 3.889 1 0 IHAFRO C[NH+]1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(-c5ccsc5)cc43)cc2)CC1 ZINC000043169688 563119173 /nfs/dbraw/zinc/11/91/73/563119173.db2.gz UYHHHLSKVMKTKC-HAHDFKILSA-N 1 0 444.560 3.890 1 0 IHAFRO C[NH+]1CCN(Cc2ccc3c(c2)c(Cl)cn3S(=O)(=O)c2ccc(F)cc2F)CC1 ZINC000043196754 563119238 /nfs/dbraw/zinc/11/92/38/563119238.db2.gz FFGRNMSRPPNLMS-UHFFFAOYSA-N 1 0 439.915 3.557 1 0 IHAFRO O=c1[nH]c2cccc(N3C[C@H]4C[C@@H]3C[N@H+]4C[C@@H]3CCc4[nH]c5ccc(F)cc5c4C3)c2o1 ZINC000045245344 563126464 /nfs/dbraw/zinc/12/64/64/563126464.db2.gz JDKQOFWWKCLDDD-DJIMGWMZSA-N 1 0 432.499 3.810 1 0 IHAFRO C[N@@H+]1CCc2cc(Cl)c(O)cc2[C@@H](c2ccc(CN(C3CCC3)S(C)(=O)=O)cc2)C1 ZINC000045357123 563132746 /nfs/dbraw/zinc/13/27/46/563132746.db2.gz HEHKUMIGMLBRDW-OAQYLSRUSA-N 1 0 449.016 3.980 1 0 IHAFRO O=C1C[C@H](c2ccccc2C(F)(F)F)C(=O)N1CCC[NH+]1CCN(c2ccccc2)CC1 ZINC000045484807 563134264 /nfs/dbraw/zinc/13/42/64/563134264.db2.gz DWHXMIQHORRZEV-HXUWFJFHSA-N 1 0 445.485 3.760 1 0 IHAFRO Cc1ccc(OCCCC[N@@H+](C)C[C@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 ZINC000049114420 563138632 /nfs/dbraw/zinc/13/86/32/563138632.db2.gz JRVRAPFQNSIBJC-QHCPKHFHSA-N 1 0 430.499 3.544 1 0 IHAFRO C[C@H](CCCCNC(=O)C[NH3+])[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@@]21C ZINC000049807912 563140230 /nfs/dbraw/zinc/14/02/30/563140230.db2.gz VNUSVFQSAMXKNQ-AABZZBOGSA-N 1 0 432.649 3.843 1 0 IHAFRO C[NH+]1CCN(c2ccc(-c3cnc4c(c3)N(Cc3cc(F)ccc3F)CCN4)cn2)CC1 ZINC000049807881 563140256 /nfs/dbraw/zinc/14/02/56/563140256.db2.gz UREGRBUCAHGLCG-UHFFFAOYSA-N 1 0 436.510 3.606 1 0 IHAFRO COc1ccc2c3c1O[C@@H]1c4[nH]c5ccccc5c4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000056870780 563142703 /nfs/dbraw/zinc/14/27/03/563142703.db2.gz HKUIBYDTKWHKJU-ORZNUPDKSA-N 1 0 428.532 3.876 1 0 IHAFRO C=CC(=O)Nc1cccc(Oc2ccnc(Nc3ccc(N4CC[NH+](C)CC4)cc3)n2)c1 ZINC000061958573 563151820 /nfs/dbraw/zinc/15/18/20/563151820.db2.gz TXJFHJAUAOXUNX-UHFFFAOYSA-N 1 0 430.512 3.889 3 0 IHAFRO [NH3+][C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1CCC[C@H]1C(=O)c1nc2ccccc2[nH]1 ZINC000064548992 563155494 /nfs/dbraw/zinc/15/54/94/563155494.db2.gz ISTZLLUQEQDPQL-URXFXBBRSA-N 1 0 438.531 3.974 1 0 IHAFRO Cc1c2n(c3c1C(=O)CC(C)(C)C3)-c1ccc(C(N)=O)c(c1)NC[C@H]1CCC[N@H+]1CCC2 ZINC000066156802 563159687 /nfs/dbraw/zinc/15/96/87/563159687.db2.gz WQTXERXALASGRT-GOSISDBHSA-N 1 0 434.584 3.862 1 0 in-vitro IHAFRO Cn1cc(C(=O)N2CCC([NH2+][C@H](c3ccc(C(F)(F)F)cc3)c3cccnc3)CC2)cn1 ZINC000072142694 563164888 /nfs/dbraw/zinc/16/48/88/563164888.db2.gz KZFIHNHQLJKYGZ-OAQYLSRUSA-N 1 0 443.473 3.818 1 0 IHAFRO Cc1nc2ccc(Oc3ccc4c(c3)OCO4)nc2c(=O)n1C[C@H]1CCC[N@@H+](C(C)C)C1 ZINC000073311964 563172270 /nfs/dbraw/zinc/17/22/70/563172270.db2.gz ZFKOKTXAQZSURA-KRWDZBQOSA-N 1 0 436.512 3.741 1 0 IHAFRO Cc1cc(Oc2ccc(-n3ccnc3)cc2)nc(N2CC[NH2+][C@@H](Cc3ccccc3)C2)n1 ZINC000084688937 563176112 /nfs/dbraw/zinc/17/61/12/563176112.db2.gz PPCOULBZBPWZCS-NRFANRHFSA-N 1 0 426.524 3.784 1 0 IHAFRO CN(C)C(=O)[C@H](Cc1ccccc1F)C[NH+]1CCC2(CC1)OCCc1cc(F)sc12 ZINC000084739928 563178976 /nfs/dbraw/zinc/17/89/76/563178976.db2.gz QZQYLBAKQQZEPK-GOSISDBHSA-N 1 0 434.552 3.837 1 0 IHAFRO [NH3+][C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccc(Cl)cc1 ZINC000088260749 563180104 /nfs/dbraw/zinc/18/01/04/563180104.db2.gz ZOANVEHALZVPOJ-XZOQPEGZSA-N 1 0 449.016 3.648 1 0 IHAFRO [NH3+][C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccccc1Cl ZINC000088261159 563180410 /nfs/dbraw/zinc/18/04/10/563180410.db2.gz ZBOFPUGFDSPMNK-FYYLOGMGSA-N 1 0 449.016 3.648 1 0 IHAFRO CC(=O)NC1C[C@H]2CC[C@@H](C1)[N@H+]2CCOc1ccc(Oc2nc3ncccc3s2)cc1 ZINC000095560178 563182208 /nfs/dbraw/zinc/18/22/08/563182208.db2.gz XBQCNPXYQLNNGX-AYHJJNSGSA-N 1 0 438.553 3.994 1 0 IHAFRO CCCOc1cccc(C[N@@H+]2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1 ZINC000095572680 563184841 /nfs/dbraw/zinc/18/48/41/563184841.db2.gz KMPNAVMNUBHZKH-FDDCHVKYSA-N 1 0 447.576 3.692 1 0 IHAFRO CC[N@H+](C)Cc1ccc(N2CCC(NC(=O)c3cccc(-c4cccnc4)c3)CC2)nc1 ZINC000095579031 563186837 /nfs/dbraw/zinc/18/68/37/563186837.db2.gz XWDMSWUZBOPIGQ-UHFFFAOYSA-N 1 0 429.568 3.994 1 0 IHAFRO CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CCC[C@H]([NH3+])C3)c2c1Cl ZINC000095590460 563189994 /nfs/dbraw/zinc/18/99/94/563189994.db2.gz AXMYGXTZBDOWIQ-NSHDSACASA-N 1 0 440.964 3.591 1 0 IHAFRO COc1ccccc1CNc1ncc(C(=O)NCCCC[NH+](C)C)c(NC2CCCC2)n1 ZINC000095593587 563190734 /nfs/dbraw/zinc/19/07/34/563190734.db2.gz XRVJAGGPZDYDCW-UHFFFAOYSA-N 1 0 440.592 3.523 1 0 IHAFRO COc1cccc(CNc2cccn3nc(Nc4ccc(N5CC[NH+](C)CC5)cc4)nc23)c1 ZINC000096169890 563195436 /nfs/dbraw/zinc/19/54/36/563195436.db2.gz CBEKEXXVPGYQOI-UHFFFAOYSA-N 1 0 443.555 3.845 1 0 IHAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(c2ccccc2)c2ccccc2)CC1 ZINC000003831912 562939048 /nfs/dbraw/zinc/93/90/48/562939048.db2.gz ZLJLYLMJZPDBSJ-QNAFOZIXSA-N 1 0 433.596 3.833 1 0 IHAFRO CC[NH+](CC)CCNC(=O)[C@H]1c2ccccc2C(=O)N(C)[C@H]1c1cn(C)c2ccccc12 ZINC000004057607 562941389 /nfs/dbraw/zinc/94/13/89/562941389.db2.gz UFOYWIYLZHUQFL-ZEQRLZLVSA-N 1 0 432.568 3.547 3 0 IHAFRO COCCN(C[C@@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1)C(=O)c1ccc(C(C)=O)cc1 ZINC000012111914 562980816 /nfs/dbraw/zinc/98/08/16/562980816.db2.gz JBCWDODWFAENAV-OAQYLSRUSA-N 1 0 434.580 3.857 3 0 IHAFRO C/C(=C(\F)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C[NH3+])c1 ZINC000013444886 562986874 /nfs/dbraw/zinc/98/68/74/562986874.db2.gz XOWNLMQVFAXMAZ-PXLXIMEGSA-N 1 0 439.512 3.799 1 0 IHAFRO COc1cc2c(cc1OC)CN(C(=O)[C@H](Cc1ccccc1)[NH2+]Cc1ccccc1)CC2 ZINC000013588116 562995900 /nfs/dbraw/zinc/99/59/00/562995900.db2.gz SSNHBJGTVJIWTN-DEOSSOPVSA-N 1 0 430.548 3.990 1 0 IHAFRO [NH3+]CCc1c[nH]c2ccc(C[C@@H]3NC(=O)N(Cc4ccc(-c5ccccc5)cc4)C3=O)cc12 ZINC000013603516 562997065 /nfs/dbraw/zinc/99/70/65/562997065.db2.gz UBHVSBOKTAWDDY-VWLOTQADSA-N 1 0 438.531 3.999 1 0 IHAFRO Cc1ccc2c(c1)N(C(=O)N1C[C@@H](C)[N@H+](C)[C@@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 ZINC000013796022 563007348 /nfs/dbraw/zinc/00/73/48/563007348.db2.gz WMMJTOARPOFUDT-CALCHBBNSA-N 1 0 439.560 3.600 1 0 IHAFRO COc1cccc2c1CC[C@@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]21 ZINC000013807848 563008591 /nfs/dbraw/zinc/00/85/91/563008591.db2.gz ZDDVINUQFJEMFL-BEFAXECRSA-N 1 0 447.560 3.575 1 0 IHAFRO Cn1cc(C2=C(c3c4ccccc4n4c3C[C@H](C[NH3+])CCC4)C(=O)NC2=O)c2ccccc21 ZINC000013861116 563012748 /nfs/dbraw/zinc/01/27/48/563012748.db2.gz IKOOJYIIJHVITJ-MRXNPFEDSA-N 1 0 438.531 3.611 1 0 IHAFRO Cc1ccc2c(cccc2N2CC[NH+](CCc3cccc(N4CCCNC4=O)c3)CC2)n1 ZINC000013979450 563014159 /nfs/dbraw/zinc/01/41/59/563014159.db2.gz BCEHGFDIYZMEPU-UHFFFAOYSA-N 1 0 429.568 3.828 1 0 IHAFRO COc1ccc(OC)c(C[NH+]2CCC3(C[C@@H]3C(=O)NCCc3ccccc3OC)CC2)c1 ZINC000014879764 563015146 /nfs/dbraw/zinc/01/51/46/563015146.db2.gz UWSRDVGDRDSNGW-JOCHJYFZSA-N 1 0 438.568 3.673 1 0 IHAFRO COc1ccc([C@@H]2[C@H](C(=O)NCC[NH+](C)C)c3ccccc3C(=O)N2C2CCCCC2)cc1 ZINC000020104115 563023592 /nfs/dbraw/zinc/02/35/92/563023592.db2.gz UWUUTKKGLWWIFR-JWQCQUIFSA-N 1 0 449.595 3.986 1 0 IHAFRO Fc1ccccc1CCN1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000022446238 563025595 /nfs/dbraw/zinc/02/55/95/563025595.db2.gz VBCXFKKLWRPZRO-UHFFFAOYSA-N 1 0 432.547 3.681 1 0 IHAFRO OC1(c2ccc3c(c2)OCO3)CCC([NH+]2CCN(Cc3ccc(F)cc3F)CC2)CC1 ZINC000022926681 563025931 /nfs/dbraw/zinc/02/59/31/563025931.db2.gz ZRQBXDZAXYTVDU-UHFFFAOYSA-N 1 0 430.495 3.642 1 0 IHAFRO NC(=[NH2+])c1cccc(O[C@H](C(=O)Nc2ccc(C(=O)N3CCCC3)cc2)c2ccccc2)c1 ZINC000026377574 563031139 /nfs/dbraw/zinc/03/11/39/563031139.db2.gz ASNZDVQVMZCLKA-QHCPKHFHSA-N 1 0 442.519 3.965 1 0 IHAFRO C[C@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(Cc2ccccc2)cc1 ZINC000027204197 563040711 /nfs/dbraw/zinc/04/07/11/563040711.db2.gz UNLUMTYIPYQZRK-KRWDZBQOSA-N 1 0 429.524 3.560 1 0 IHAFRO C[C@@H](NC(=O)CNC(=O)Nc1ccc(C(N)=[NH2+])cc1)c1ccc(Oc2ccccc2)cc1 ZINC000027204198 563040720 /nfs/dbraw/zinc/04/07/20/563040720.db2.gz QQCQTZMFSIPMBC-MRXNPFEDSA-N 1 0 431.496 3.762 1 0 IHAFRO COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@H](/C=C/c1ccccc1)NC(=O)c1ccccc1 ZINC000027518884 563042616 /nfs/dbraw/zinc/04/26/16/563042616.db2.gz ZMOPMAIWSBRIMS-DYQZOYDYSA-N 1 0 441.531 3.814 1 0 IHAFRO COc1ccc([C@@H]2Sc3cc(F)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000027733084 563046178 /nfs/dbraw/zinc/04/61/78/563046178.db2.gz KEBVWAWRPKKKAC-SFTDATJTSA-N 1 0 432.517 3.508 1 0 IHAFRO O=S(=O)(c1ccc(Br)s1)n1cc(C[C@@H]2CCC[NH2+]2)c2ccccc21 ZINC000028524815 563056618 /nfs/dbraw/zinc/05/66/18/563056618.db2.gz YESLNFAMQRLTJX-ZDUSSCGKSA-N 1 0 425.373 3.997 1 0 IHAFRO CC[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(C1CCCCC1)c2=O ZINC000028641324 563060281 /nfs/dbraw/zinc/06/02/81/563060281.db2.gz QKLHYZWCYGEBKS-IBGZPJMESA-N 1 0 440.588 3.579 1 0 IHAFRO O=C1C2=C(CCCC2)C(=O)N1CCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000028876259 563067657 /nfs/dbraw/zinc/06/76/57/563067657.db2.gz HTUTXORRNIHWIV-UHFFFAOYSA-N 1 0 435.490 3.847 1 0 IHAFRO O=C(N[C@@H](C(=O)N1CCC(C[NH+]2CCCC2)CC1)c1ccccc1)c1ccc2cc[nH]c2c1 ZINC000028957252 563070422 /nfs/dbraw/zinc/07/04/22/563070422.db2.gz FGZDFSNJGZWWFL-RUZDIDTESA-N 1 0 444.579 3.973 1 0 IHAFRO CC[NH+]1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(F)c2)CC1 ZINC000029042580 563072238 /nfs/dbraw/zinc/07/22/38/563072238.db2.gz BMPPBAASXPGLJV-UHFFFAOYSA-N 1 0 433.531 3.860 1 0 IHAFRO O=[S@@](Cc1cccc(Cl)c1Cl)c1nc2cc(F)c(N3CC[NH2+]CC3)cc2[nH]1 ZINC000029050605 563073073 /nfs/dbraw/zinc/07/30/73/563073073.db2.gz QBNVWZWYXWKTOS-HHHXNRCGSA-N 1 0 427.332 3.726 1 0 IHAFRO Cc1nc2cc3c(cc2o1)CC[N@@H+](CCCSc1nnc(-c2ocnc2C)n1C)CC3 ZINC000029126906 563074722 /nfs/dbraw/zinc/07/47/22/563074722.db2.gz OYUFXMRRZYKKDL-UHFFFAOYSA-N 1 0 438.557 3.811 1 0 IHAFRO CN1CC[NH+](CCCN2N=C3/C(=C/c4ccccc4)COC[C@H]3[C@@H]2c2ccccc2)CC1 ZINC000029306657 563077357 /nfs/dbraw/zinc/07/73/57/563077357.db2.gz NMJWDYVOSVBLEX-JEHOKHLTSA-N 1 0 430.596 3.767 1 0 IHAFRO COc1cccc2c1[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]1CC2 ZINC000029340673 563078466 /nfs/dbraw/zinc/07/84/66/563078466.db2.gz AUTDQXWEIXAWCN-AEFFLSMTSA-N 1 0 447.560 3.575 1 0 IHAFRO COc1ccc2c(c1)CC[C@@H]1C[N@@H+](CCn3c(=O)[nH]c4c5ccccc5sc4c3=O)C[C@H]21 ZINC000034800971 563087337 /nfs/dbraw/zinc/08/73/37/563087337.db2.gz SMGPPOYWLBSXLR-UZLBHIALSA-N 1 0 447.560 3.575 1 0 IHAFRO CCc1ccc(-c2cc3cnn(-c4ccc(N5CC[C@@H]([NH2+]C)C5)nc4)c(=O)c3s2)cc1 ZINC000035951866 563090543 /nfs/dbraw/zinc/09/05/43/563090543.db2.gz DAWVIISZSJSPPE-LJQANCHMSA-N 1 0 431.565 3.870 1 0 IHAFRO c1ccc2c(c1)c1c(n2CCc2nnnn2CC[NH+]2CCCCC2)-c2ccccc2OCC1 ZINC000040413231 563101943 /nfs/dbraw/zinc/10/19/43/563101943.db2.gz FWCCYKPWEXQGON-UHFFFAOYSA-N 1 0 442.567 3.958 1 0 IHAFRO COc1cccc([C@]2(O)CCCC[C@H]2[NH+]2CCC3(CC2)C(=O)NC[C@H]3c2ccccc2)c1 ZINC000040763342 563106377 /nfs/dbraw/zinc/10/63/77/563106377.db2.gz WLSHLUSAEVHZGP-CLCZQPDDSA-N 1 0 434.580 3.821 1 0 IHAFRO O=C(NCc1cccc(-c2ccc(F)c(CN3CC[NH2+]CC3)c2)c1)c1ccc2c(c1)OCO2 ZINC000040951273 563114004 /nfs/dbraw/zinc/11/40/04/563114004.db2.gz AYOMMUGPXRFTPJ-UHFFFAOYSA-N 1 0 447.510 3.557 1 0 IHAFRO O=C(Cc1ccc(C(F)(F)F)c(F)c1)Nc1cccc2c1CCN(C(=O)[C@H]1CCC[NH2+]1)C2 ZINC000043016849 563116969 /nfs/dbraw/zinc/11/69/69/563116969.db2.gz COPDVSQUPUZESW-HXUWFJFHSA-N 1 0 449.448 3.662 1 0 IHAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc5nnsc5c4)CC3)c2c1 ZINC000045322451 563130479 /nfs/dbraw/zinc/13/04/79/563130479.db2.gz VEWWVGVNTIPNMT-QHCPKHFHSA-N 1 0 449.580 3.536 1 0 IHAFRO Cc1cc(N2CC[C@H]([N@H+]3CCC[C@@H]3C)C2)ccc1NC(=O)c1ccc(-n2cncn2)cc1 ZINC000059276542 563146536 /nfs/dbraw/zinc/14/65/36/563146536.db2.gz KAYQBTYXKUYJFY-CVDCTZTESA-N 1 0 430.556 3.891 1 0 IHAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cncc(CC(C)(C)C)c2)CC1 ZINC000060326663 563147016 /nfs/dbraw/zinc/14/70/16/563147016.db2.gz WETWCOGJYRYKDB-XZOQPEGZSA-N 1 0 445.554 3.635 1 0 IHAFRO CCc1nc2ccc(C(=O)N(CC)CC[NH+](C)C)cn2c1N(C)CCCc1ccccc1 ZINC000061898624 563147686 /nfs/dbraw/zinc/14/76/86/563147686.db2.gz IAIYJLMRLUDRAW-UHFFFAOYSA-N 1 0 435.616 3.989 3 0 IHAFRO CCc1nc2ccc(C(=O)N(CC)CC[NH+](C)C)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061926518 563149978 /nfs/dbraw/zinc/14/99/78/563149978.db2.gz RMMOEWQPUKTUIU-UHFFFAOYSA-N 1 0 437.588 3.565 3 0 IHAFRO O=C1NCc2ccc(OCCC[NH+]3CCN(c4cccc5cc(F)ccc54)CC3)c(F)c21 ZINC000064548532 563155461 /nfs/dbraw/zinc/15/54/61/563155461.db2.gz QCIZDOBRHYWEBN-UHFFFAOYSA-N 1 0 437.490 3.953 1 0 IHAFRO Cc1ncoc1-c1nnc(SCCC[N@@H+]2CC[C@]3(CCc4cc(F)ccc43)C2)n1C ZINC000064746302 563156797 /nfs/dbraw/zinc/15/67/97/563156797.db2.gz JLHIRWIMDKSLJU-JOCHJYFZSA-N 1 0 427.549 3.990 1 0 IHAFRO COC(=O)[C@@H]1CCN(C(=O)Cc2c(C)nc(CC(C)C)c(C[NH3+])c2-c2ccc(C)cc2)C1 ZINC000066157048 563159695 /nfs/dbraw/zinc/15/96/95/563159695.db2.gz HGWRKAAYAKQXGO-HXUWFJFHSA-N 1 0 437.584 3.587 1 0 IHAFRO COc1c(OCCC[NH+](C)C)ccc2cc(NC(=O)c3cc4ccccc4[nH]3)c(=O)oc21 ZINC000072172149 563165057 /nfs/dbraw/zinc/16/50/57/563165057.db2.gz LVFORFGSIQZFHN-UHFFFAOYSA-N 1 0 435.480 3.866 1 0 IHAFRO COc1ccccc1-c1ccc2cnc(Nc3ccc(N4CC[NH+](C)CC4)cc3OC)nn21 ZINC000072178801 563166362 /nfs/dbraw/zinc/16/63/62/563166362.db2.gz OUCKZVRLUAQTBL-UHFFFAOYSA-N 1 0 444.539 3.909 1 0 IHAFRO CCC[C@H](C)COc1ccc([C@H](CNC(=O)[C@H](C)[NH3+])NC(=O)[C@@H](C)c2ccccc2)cc1 ZINC000072316087 563168374 /nfs/dbraw/zinc/16/83/74/563168374.db2.gz QCKPKLARKJPDIF-XHOYROJHSA-N 1 0 439.600 3.926 1 0 IHAFRO Cc1nnc(C2CCN(C(=O)[C@@H]3C[N@@H+](C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)[nH]1 ZINC000084635208 563174757 /nfs/dbraw/zinc/17/47/57/563174757.db2.gz RMRKDMGWEDWQSO-RBUKOAKNSA-N 1 0 431.531 3.611 1 0 IHAFRO CCCc1ccc(S(=O)(=O)Nc2ccc(CN3CC[NH+](CC4CC4)CC3)cc2)cc1 ZINC000084672021 563175467 /nfs/dbraw/zinc/17/54/67/563175467.db2.gz DXBXXUJCXAWKMV-UHFFFAOYSA-N 1 0 427.614 3.968 1 0 IHAFRO CN(C)C(=O)[C@@H](Cc1c(F)cccc1F)C[NH+]1CCC2(CC1)OCCc1ccsc12 ZINC000084672549 563175708 /nfs/dbraw/zinc/17/57/08/563175708.db2.gz LGAFQVJAALNXTN-KRWDZBQOSA-N 1 0 434.552 3.837 1 0 IHAFRO O=c1c2ccccc2n(Cc2ccccc2-c2ccccc2)c(=O)n1CC1CC[NH2+]CC1 ZINC000095559223 563181864 /nfs/dbraw/zinc/18/18/64/563181864.db2.gz VSINQIGHSNAJHA-UHFFFAOYSA-N 1 0 425.532 3.878 1 0 IHAFRO C[NH+]1CCN(Cc2cccc3c2c(Cl)cn3S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000095563455 563182934 /nfs/dbraw/zinc/18/29/34/563182934.db2.gz MJYQMQCVUXOIFY-UHFFFAOYSA-N 1 0 438.380 3.933 1 0 IHAFRO Cc1cccc(C)c1NC(=O)[C@H](c1ccnc2ccccc21)N1CCN(CC[NH+](C)C)CC1 ZINC000095599508 563192406 /nfs/dbraw/zinc/19/24/06/563192406.db2.gz TYAJJRAGRLFXBW-SANMLTNESA-N 1 0 445.611 3.711 3 0 IHAFRO