smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1c(C=CC=C2Oc3ccc(-c4ccccc4)cc3N2CC)[o+]c2ccc(-c3ccccc3)cc21 ZINC000012466764 521729998 /nfs/dbraw/zinc/72/99/98/521729998.db2.gz KRPBHPUNSXWOFA-UHFFFAOYSA-N 1 0 485.607 7.848 3 10 JKCFRO CCn1c2ccc(Cl)cc2[n+](-c2ccccc2)c1C=CC=C1N(C)c2ccccc2C1(C)C ZINC000001920787 562924243 /nfs/dbraw/zinc/92/42/43/562924243.db2.gz AOGKHZAXGNKOMP-UHFFFAOYSA-N 1 0 455.025 6.916 1 10 JKCFRO COc1cc2c(cc1Br)CC[N@H+](C/C=C/c1ccc(N(C)C)cc1)C[C@@H]2c1ccccc1 ZINC000003810260 562928650 /nfs/dbraw/zinc/92/86/50/562928650.db2.gz QFAQRVOFZAGAIX-DIJOXEGBSA-N 1 0 491.473 6.227 1 10 JKCFRO Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(c1)onc2C1CC[NH2+]CC1 ZINC000003938229 562930255 /nfs/dbraw/zinc/93/02/55/562930255.db2.gz UVUGBBNUQBSROH-UHFFFAOYSA-N 1 0 496.611 5.359 1 10 in-vitro JKCFRO Oc1cccc(N2CCc3cc(O)ccc3[C@H]2c2ccc(N3CC[NH+](C4CCCCC4)CC3)cc2)c1 ZINC000013607760 562979022 /nfs/dbraw/zinc/97/90/22/562979022.db2.gz NYTXFAONXOFVQE-WJOKGBTCSA-N 1 0 483.656 5.705 1 10 JKCFRO CC(C)C[NH+]1CCN(c2ccc([C@H]3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1 ZINC000013607746 562979056 /nfs/dbraw/zinc/97/90/56/562979056.db2.gz KOYKOWFMIFLPJS-LJAQVGFWSA-N 1 0 457.618 5.028 1 10 JKCFRO CC1(CCCC[NH+]2CCOCC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 ZINC000013755453 562988453 /nfs/dbraw/zinc/98/84/53/562988453.db2.gz BNLWYTFABGODBZ-UHFFFAOYSA-N 1 0 461.606 5.298 1 10 JKCFRO COc1ccc([C@H]2Sc3ccc(Cl)cc3-n3c(C[NH+](C)C)ccc3[C@H]2OC(C)=O)cc1 ZINC000013757077 562988844 /nfs/dbraw/zinc/98/88/44/562988844.db2.gz VEDSMTGXXDIVMG-DNQXCXABSA-N 1 0 456.995 5.652 1 10 JKCFRO CC[N@@H+]1CCc2c(Br)ccc(O)c2[C@H]1Cc1cc(OC)ccc1Br ZINC000013805178 562995120 /nfs/dbraw/zinc/99/51/20/562995120.db2.gz OIDAOTIYTAARMN-QGZVFWFLSA-N 1 0 455.190 5.088 1 10 JKCFRO CC[N@@H+]1CCc2c(Br)ccc(O)c2[C@@H]1Cc1cc(OC)ccc1Br ZINC000013805176 562995197 /nfs/dbraw/zinc/99/51/97/562995197.db2.gz OIDAOTIYTAARMN-KRWDZBQOSA-N 1 0 455.190 5.088 1 10 JKCFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(=O)C(C)C)Cc2ccccc2)c1 ZINC000013863487 563003474 /nfs/dbraw/zinc/00/34/74/563003474.db2.gz NGJTWMLGMSPEFY-QNEJGDQOSA-N 1 0 496.015 5.224 1 10 JKCFRO COc1cccc(C[N@@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1O ZINC000020598460 563016233 /nfs/dbraw/zinc/01/62/33/563016233.db2.gz KIPQVXSHESCJAB-JOCHJYFZSA-N 1 0 452.558 5.299 1 10 JKCFRO CCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1)S(C)(=O)=O ZINC000026837280 563036618 /nfs/dbraw/zinc/03/66/18/563036618.db2.gz YBTBEGDYKPMCQZ-UHFFFAOYSA-N 1 0 461.587 6.005 1 10 JKCFRO CCCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(N)ccc32)cc1)S(C)(=O)=O ZINC000026836714 563036652 /nfs/dbraw/zinc/03/66/52/563036652.db2.gz AOTGAOATANPWSW-UHFFFAOYSA-N 1 0 490.629 5.977 1 10 JKCFRO CCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3c(C)cccc23)c(OC)c1)S(C)(=O)=O ZINC000026837821 563036655 /nfs/dbraw/zinc/03/66/55/563036655.db2.gz UJGIHJZSCMQKOC-UHFFFAOYSA-N 1 0 463.559 5.151 1 10 JKCFRO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccc(NC(=O)c4ccccc4)cc32)cc1 ZINC000026842228 563036827 /nfs/dbraw/zinc/03/68/27/563036827.db2.gz XEJCBAFWLRFDAD-UHFFFAOYSA-N 1 0 482.565 5.755 1 10 JKCFRO Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3)c3cc(N)c(Br)cc3[nH+]c12 ZINC000026841764 563036839 /nfs/dbraw/zinc/03/68/39/563036839.db2.gz XHOHPXNKBWOITD-UHFFFAOYSA-N 1 0 471.380 5.156 1 10 JKCFRO CCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3c(C)cccc23)c(OC)c1)S(C)(=O)=O ZINC000026843378 563036903 /nfs/dbraw/zinc/03/69/03/563036903.db2.gz QAJYGKIEXXULPF-UHFFFAOYSA-N 1 0 477.586 5.541 1 10 JKCFRO Cc1cccc2c(Nc3ccc(NS(=O)(=O)c4ccc(N)cc4)cc3)c3ccc(Cl)cc3[nH+]c12 ZINC000026842241 563036924 /nfs/dbraw/zinc/03/69/24/563036924.db2.gz BWBLQLLMSSATES-UHFFFAOYSA-N 1 0 489.000 6.476 1 10 JKCFRO CCS(=O)(=O)Nc1ccc(Nc2c3ccc(N)cc3[nH+]c3c(C)c(C)ccc23)c(OC)c1 ZINC000026843800 563037016 /nfs/dbraw/zinc/03/70/16/563037016.db2.gz GJINGQJEMQDVPW-UHFFFAOYSA-N 1 0 450.564 5.101 1 10 JKCFRO COc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc1c2ccccc2[nH+]c2c(C)cccc12 ZINC000026846499 563037084 /nfs/dbraw/zinc/03/70/84/563037084.db2.gz XGFCKJQTOWLCGI-UHFFFAOYSA-N 1 0 484.581 5.832 1 10 JKCFRO CS(=O)(=O)Nc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000026935739 563037454 /nfs/dbraw/zinc/03/74/54/563037454.db2.gz KXEORRSEHQLIEB-UHFFFAOYSA-N 1 0 497.580 6.147 1 10 JKCFRO Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4cc(Cl)ccc43)cc2)cc1 ZINC000026938662 563037694 /nfs/dbraw/zinc/03/76/94/563037694.db2.gz MDEOIKOZFKQIOM-UHFFFAOYSA-N 1 0 474.973 6.168 1 10 JKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(Nc3ccc(NS(C)(=O)=O)cc3OC)c2c1 ZINC000026941405 563037751 /nfs/dbraw/zinc/03/77/51/563037751.db2.gz SJYLUALWWVEWRG-UHFFFAOYSA-N 1 0 457.939 5.174 1 10 JKCFRO CSc1nc(CO)c(CO)n1CCCc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000027525461 563045473 /nfs/dbraw/zinc/04/54/73/563045473.db2.gz QIQYXVWFCQPUBV-UHFFFAOYSA-N 1 0 484.625 5.667 1 10 JKCFRO CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(Br)ccc21 ZINC000027731513 563050670 /nfs/dbraw/zinc/05/06/70/563050670.db2.gz PPQQSZUFYWVEQS-UHFFFAOYSA-N 1 0 485.407 5.332 1 10 JKCFRO Cc1cccc2c(Nc3ccc(NS(=O)(=O)c4ccc(N)cc4)cc3)c3ccccc3[nH+]c12 ZINC000028005889 563054511 /nfs/dbraw/zinc/05/45/11/563054511.db2.gz UOZHJEJNGRXZMR-UHFFFAOYSA-N 1 0 454.555 5.823 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2c(F)cccc2F)c1O ZINC000028011585 563054746 /nfs/dbraw/zinc/05/47/46/563054746.db2.gz JZISEFRATBTTJW-UHFFFAOYSA-N 1 0 467.947 7.124 1 10 JKCFRO CC[C@H](C)[NH2+]Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O ZINC000028014454 563054986 /nfs/dbraw/zinc/05/49/86/563054986.db2.gz UJMTZYHYSSPHTO-INIZCTEOSA-N 1 0 482.411 6.784 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cccc3ccccc32)c1O ZINC000028014478 563055002 /nfs/dbraw/zinc/05/50/02/563055002.db2.gz NSDXJTFUICPXEB-UHFFFAOYSA-N 1 0 498.026 7.238 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccccc2OC)c1O ZINC000028019438 563055256 /nfs/dbraw/zinc/05/52/56/563055256.db2.gz VFHHIVLGWBASTM-UHFFFAOYSA-N 1 0 461.993 6.855 1 10 JKCFRO CC[C@@H](C)[N@H+](C)CC[C@@]1(c2ccc(F)cc2)C(=O)c2cc(OC)c(Cl)c(Cl)c2C1=O ZINC000028570287 563070693 /nfs/dbraw/zinc/07/06/93/563070693.db2.gz XNDSHIYZGZDYEB-JCQPUDPBSA-N 1 0 452.353 5.579 1 10 JKCFRO CC[NH+](CC)CCCOc1ccc(-c2nc3c(ccc4c3C(=O)c3ccccc3C4=O)[nH]2)cc1 ZINC000028643342 563073060 /nfs/dbraw/zinc/07/30/60/563073060.db2.gz QRBRRHSPNJDMDT-UHFFFAOYSA-N 1 0 453.542 5.116 1 10 JKCFRO Cc1cc(Nc2ccc(O)c(C[NH+]3CCCC3)c2)nc(Nc2nc3cc(Cl)c(Cl)cc3[nH]2)n1 ZINC000028759722 563078046 /nfs/dbraw/zinc/07/80/46/563078046.db2.gz RGBVZOSQYCWESU-UHFFFAOYSA-N 1 0 484.391 5.757 1 10 JKCFRO CNc1cc(NC(=O)OC)ccc1Nc1c2ccccc2[nH+]c2cc(I)ccc21 ZINC000029332965 563100643 /nfs/dbraw/zinc/10/06/43/563100643.db2.gz MFRKNLSMYJWFHX-UHFFFAOYSA-N 1 0 498.324 5.956 1 10 JKCFRO CC(C)(C)[NH2+]Cc1c(O)cc(Nc2ccnc3cc(Cl)ccc32)cc1-c1ccc(C(F)(F)F)cc1 ZINC000035259261 563119631 /nfs/dbraw/zinc/11/96/31/563119631.db2.gz AFALSMYUVKDYKE-UHFFFAOYSA-N 1 0 499.964 7.911 1 10 JKCFRO O=C(NCc1ccc(Cl)cc1O)C1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1 ZINC000035851419 563120888 /nfs/dbraw/zinc/12/08/88/563120888.db2.gz HNKPRPIHOBAVIG-UHFFFAOYSA-N 1 0 491.941 5.384 1 10 JKCFRO COc1cccc2c(-c3cc(Br)c4c(c3O)[C@@H](C)[NH2+][C@H](C)C4)c(C)cc(OC)c12 ZINC000039145271 563136262 /nfs/dbraw/zinc/13/62/62/563136262.db2.gz ODXXMDWIJYWOAK-ZIAGYGMSSA-N 1 0 456.380 5.896 1 10 JKCFRO COc1ccc2c(c1)[C@]1(Cc3ccccc3)CC[N@@H+](Cc3ccccc3)[C@@H]1N2Cc1ccccc1 ZINC000040378985 563137080 /nfs/dbraw/zinc/13/70/80/563137080.db2.gz WGUGCNCYMARFHZ-ROJLCIKYSA-N 1 0 460.621 6.428 1 10 JKCFRO CN(C)c1ccc(C[NH+]2CCC(NC(=O)c3ccc(-c4cccc(C(F)(F)F)c4)s3)CC2)cc1 ZINC000045189292 563175193 /nfs/dbraw/zinc/17/51/93/563175193.db2.gz KERSMJAUCPOILR-UHFFFAOYSA-N 1 0 487.591 5.894 1 10 JKCFRO Oc1ccccc1C[NH2+]Cc1ccc(-c2cnc(N3CCC[C@H](c4ccccc4)C3)nc2)cc1 ZINC000045189739 563175293 /nfs/dbraw/zinc/17/52/93/563175293.db2.gz UPHCQMNFOMSWDY-SANMLTNESA-N 1 0 450.586 5.523 1 10 JKCFRO COc1cccc(C[NH+]2CCC(CCO[C@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1O ZINC000045303050 563186982 /nfs/dbraw/zinc/18/69/82/563186982.db2.gz ZWYITANMPONUQY-MUUNZHRXSA-N 1 0 466.021 6.463 1 10 JKCFRO Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1C[NH+]1CCN(c2cccs2)CC1 ZINC000045320014 563187920 /nfs/dbraw/zinc/18/79/20/563187920.db2.gz FFFDZPTWUWYQNG-UHFFFAOYSA-N 1 0 450.995 5.721 1 10 JKCFRO O[C@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000045484849 563195489 /nfs/dbraw/zinc/19/54/89/563195489.db2.gz VPMWQOKKWCSVRV-LJAQVGFWSA-N 1 0 470.657 5.334 1 10 JKCFRO CC(=O)c1ccc(N2CC[NH+](Cc3cc(-c4ccnc5cc(Cl)ccc54)ccc3O)CC2)cc1 ZINC000053166836 563205135 /nfs/dbraw/zinc/20/51/35/563205135.db2.gz MRGPUJBIFREFAW-UHFFFAOYSA-N 1 0 471.988 5.786 1 10 JKCFRO CN(C)c1ccc(/C=C/C[N@@H+]2CCc3cc(Br)c(O)cc3[C@H](c3ccccc3)C2)cc1 ZINC000001541362 562920902 /nfs/dbraw/zinc/92/09/02/562920902.db2.gz QYRKSUHOUAAAQR-NPJCXYKHSA-N 1 0 477.446 5.924 1 10 JKCFRO CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1 ZINC000002004683 562924411 /nfs/dbraw/zinc/92/44/11/562924411.db2.gz LFOIUTFFTRKVSX-UHFFFAOYSA-N 1 0 462.575 5.632 1 10 JKCFRO O=C1NCc2c(-c3ccc(F)cc3F)cc(N3CC[NH2+]CC3)cc2N1c1c(Cl)cccc1Cl ZINC000012502758 562960397 /nfs/dbraw/zinc/96/03/97/562960397.db2.gz YAWZIQKDHQIHOS-UHFFFAOYSA-N 1 0 489.353 5.710 1 10 in-vivo JKCFRO CCn1c2cc3ccccc3cc2[n+]2c1/C(=C/C=C1/N(C)c3ccc4ccccc4c3C1(C)C)C[C@H]2C ZINC000013452999 562964927 /nfs/dbraw/zinc/96/49/27/562964927.db2.gz UFRPUYSLZOUQAW-JOCHJYFZSA-N 1 0 484.667 7.915 1 10 JKCFRO CCN(CC)c1ccc([C@@H](C[NH+]2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)cc1 ZINC000013488443 562968272 /nfs/dbraw/zinc/96/82/72/562968272.db2.gz XPGJLLTWODTDLV-AREMUKBSSA-N 1 0 483.578 6.066 1 10 JKCFRO CC(C)[NH+]1CCN(c2ccc(C3=C[C@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000013587763 562977384 /nfs/dbraw/zinc/97/73/84/562977384.db2.gz XBWMRXMRRVBWML-PMERELPUSA-N 1 0 452.598 5.306 1 10 JKCFRO Oc1cccc(N2CCc3cc(O)ccc3[C@H]2c2ccc(N3CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000013607757 562979027 /nfs/dbraw/zinc/97/90/27/562979027.db2.gz JJRHZGGFNFBSQM-SSEXGKCCSA-N 1 0 469.629 5.315 1 10 JKCFRO Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](C4CCCC4)CC3)cc2)c1 ZINC000013607755 562979030 /nfs/dbraw/zinc/97/90/30/562979030.db2.gz JJRHZGGFNFBSQM-PMERELPUSA-N 1 0 469.629 5.315 1 10 JKCFRO COc1ccc2c(c1)CC[C@H]1C[N@@H+](CCC3CCC(NC(=O)c4ccc5ccccc5c4)CC3)CCN21 ZINC000013643301 562980408 /nfs/dbraw/zinc/98/04/08/562980408.db2.gz PTRAWPOMIAVCDX-XMJNPIQJSA-N 1 0 497.683 5.664 1 10 JKCFRO Cc1cc(N2C[C@@H](C)[NH2+][C@@H](C)C2)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 ZINC000013671963 562982636 /nfs/dbraw/zinc/98/26/36/562982636.db2.gz DVNOJAJYFIOGBD-SEKNRTTHSA-N 1 0 484.522 5.280 1 10 JKCFRO COc1ccc([C@@H]2Sc3cc(Cl)ccc3-n3c(C[NH+](C)C)ccc3[C@@H]2OC(C)=O)cc1 ZINC000013760869 562989566 /nfs/dbraw/zinc/98/95/66/562989566.db2.gz OSISQQVSAMPYEA-ZEQRLZLVSA-N 1 0 456.995 5.652 1 10 JKCFRO COc1ccc(N2CC[NH+](CC[C@@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1 ZINC000013861716 563002615 /nfs/dbraw/zinc/00/26/15/563002615.db2.gz LDDSHOSYEDBQET-AREMUKBSSA-N 1 0 470.535 6.046 1 10 JKCFRO COc1cccc(C[N@@H+]2CCC[C@@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1O ZINC000023128759 563019953 /nfs/dbraw/zinc/01/99/53/563019953.db2.gz VBXPTWDKXGYYSJ-JOCHJYFZSA-N 1 0 466.585 5.608 1 10 JKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCCCNC(=O)NCc3ccccc3)c2c1 ZINC000026577967 563030903 /nfs/dbraw/zinc/03/09/03/563030903.db2.gz CPTHCANXNYSVCK-UHFFFAOYSA-N 1 0 491.035 6.522 1 10 JKCFRO CCCCCCN(CCCCCC)c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1 ZINC000026579324 563031182 /nfs/dbraw/zinc/03/11/82/563031182.db2.gz UNLGISUJJNRJML-UHFFFAOYSA-N 1 0 453.674 9.099 1 10 JKCFRO CCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(N)ccc32)cc1)S(C)(=O)=O ZINC000026836716 563036622 /nfs/dbraw/zinc/03/66/22/563036622.db2.gz XBHBLRAKSJVXGJ-UHFFFAOYSA-N 1 0 476.602 5.587 1 10 JKCFRO CC(=O)Nc1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(N(C(=O)C(C)C)S(C)(=O)=O)cc1 ZINC000026840997 563036790 /nfs/dbraw/zinc/03/67/90/563036790.db2.gz ADIVXZBWEZXVMW-UHFFFAOYSA-N 1 0 490.585 5.039 1 10 JKCFRO Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4cc(N)ccc43)cc2)cc1 ZINC000026852080 563037384 /nfs/dbraw/zinc/03/73/84/563037384.db2.gz OQURUVDDHAECKP-UHFFFAOYSA-N 1 0 455.543 5.097 1 10 JKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(C(F)(F)F)ccc21 ZINC000026938180 563037570 /nfs/dbraw/zinc/03/75/70/563037570.db2.gz XHBMXGZTFHERDB-UHFFFAOYSA-N 1 0 461.465 5.531 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cccc(C(F)(F)F)c2)c1O ZINC000028006042 563054529 /nfs/dbraw/zinc/05/45/29/563054529.db2.gz OAPHSUWKCTYWOL-UHFFFAOYSA-N 1 0 499.964 7.865 1 10 JKCFRO CC[C@H](C)[NH2+]Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(Cl)cc2)c1O ZINC000028006281 563054586 /nfs/dbraw/zinc/05/45/86/563054586.db2.gz WJXGIFLUCHAHBG-INIZCTEOSA-N 1 0 466.412 7.546 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(SC)cc2)c1O ZINC000028009126 563054642 /nfs/dbraw/zinc/05/46/42/563054642.db2.gz ZPSYCPDUMSLONK-UHFFFAOYSA-N 1 0 478.061 7.568 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccccc2C(F)(F)F)c1O ZINC000028008848 563054692 /nfs/dbraw/zinc/05/46/92/563054692.db2.gz KWZUNCQOLMOKOU-UHFFFAOYSA-N 1 0 499.964 7.865 1 10 JKCFRO CC(C)(C)[NH2+]Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O ZINC000028011270 563054787 /nfs/dbraw/zinc/05/47/87/563054787.db2.gz AAHZFOQJISMHSA-UHFFFAOYSA-N 1 0 482.411 6.784 1 10 JKCFRO CC[C@@H](C)[NH2+]Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O ZINC000028014449 563054949 /nfs/dbraw/zinc/05/49/49/563054949.db2.gz UJMTZYHYSSPHTO-MRXNPFEDSA-N 1 0 482.411 6.784 1 10 JKCFRO CC[C@@H](C)[N@H+](C)CC[C@]1(c2ccc(F)cc2)C(=O)c2cc(OC)c(Cl)c(Cl)c2C1=O ZINC000028570288 563070706 /nfs/dbraw/zinc/07/07/06/563070706.db2.gz XNDSHIYZGZDYEB-ZLOXQWCVSA-N 1 0 452.353 5.579 1 10 JKCFRO COc1ccc2c(c1)[C@@]1(Cc3ccccc3)CC[N@@H+](Cc3ccccc3)[C@@H]1N2Cc1ccccc1 ZINC000040378986 563137067 /nfs/dbraw/zinc/13/70/67/563137067.db2.gz WGUGCNCYMARFHZ-ZWXJPIIXSA-N 1 0 460.621 6.428 1 10 JKCFRO CN(C)c1ccc(/C=C/CN2CC[NH+](CCCCn3c4ccccc4c4ccccc43)CC2)cc1 ZINC000040428847 563143249 /nfs/dbraw/zinc/14/32/49/563143249.db2.gz JJLQAIXDBJWWJZ-MDZDMXLPSA-N 1 0 466.673 5.972 1 10 JKCFRO COc1ccc(C(OCC[NH2+]Cc2ccccc2O)(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1 ZINC000040914725 563155277 /nfs/dbraw/zinc/15/52/77/563155277.db2.gz ANIYXLFRLIXJHK-UHFFFAOYSA-N 1 0 499.607 5.516 1 10 JKCFRO CN(C)c1ccc(C[N@@H+]2CC[C@@H](CNC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 ZINC000045193340 563176667 /nfs/dbraw/zinc/17/66/67/563176667.db2.gz MUTDFYARUANMCX-IBGZPJMESA-N 1 0 454.039 5.386 1 10 JKCFRO CN(C)c1ccc(C[N@@H+]2CCCC[C@@H](NC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 ZINC000045201483 563178144 /nfs/dbraw/zinc/17/81/44/563178144.db2.gz DJVRJXHKZLPILB-OAQYLSRUSA-N 1 0 468.066 5.919 1 10 JKCFRO Oc1ccc(Cl)cc1C[NH+]1CCC(CCO[C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045230787 563181205 /nfs/dbraw/zinc/18/12/05/563181205.db2.gz YDRLXFKXZJHQFF-MHZLTWQESA-N 1 0 470.440 7.107 1 10 JKCFRO CCN(CCNC(=[NH2+])Nc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000045285859 563183862 /nfs/dbraw/zinc/18/38/62/563183862.db2.gz QLVVQHFYCUPFFB-UHFFFAOYSA-N 1 0 489.023 5.796 1 10 JKCFRO Oc1ccc(Cl)cc1C[N@@H+]1CCC[C@H](COC(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000045323374 563188907 /nfs/dbraw/zinc/18/89/07/563188907.db2.gz HFNIGVRJXHFEMY-SFHVURJKSA-N 1 0 457.948 6.342 1 10 JKCFRO C[C@H](c1ccccc1)[NH+]1CCN(c2c3[nH]c(-c4ccc(N(C)C)cc4)nc3ncc2Cl)CC1 ZINC000049037081 563199077 /nfs/dbraw/zinc/19/90/77/563199077.db2.gz BMJCQIUKICOIHH-GOSISDBHSA-N 1 0 461.013 5.228 1 10 JKCFRO CCCCCCNc1ccc(Nc2c3ccc(Cl)cc3[nH+]c3ccc(OC)cc32)cc1OC ZINC000053151296 563205092 /nfs/dbraw/zinc/20/50/92/563205092.db2.gz RXMGQNSUTKOJFE-UHFFFAOYSA-N 1 0 464.009 7.794 1 10 JKCFRO CC(C)CC(=O)O[C@H]1[C@@H]([NH+]2CCCCC2)c2c(O)c(/C=C\C(=O)N3CCCCC3)ccc2OC1(C)C ZINC000033246151 519608896 /nfs/dbraw/zinc/60/88/96/519608896.db2.gz IVCDQEWYXBNGOX-DCHBGAPASA-N 1 0 498.664 5.074 1 10 JKCFRO CCCC[C@@H]1CC[C@](CCc2cc(C[NH2+]C)c(O)c(OC3CCCC3)c2)(OC(C)=O)C[C@H]1O ZINC000085627545 560068822 /nfs/dbraw/zinc/06/88/22/560068822.db2.gz GTCPZWOWICNBTE-DBTWGZIYSA-N 1 0 461.643 5.019 1 10 biogenic,in-vitro JKCFRO CN(C)c1ccc(/C=C/C[N@@H+]2CCc3cc(Br)c(O)cc3[C@@H](c3ccccc3)C2)cc1 ZINC000003810258 562928703 /nfs/dbraw/zinc/92/87/03/562928703.db2.gz QYRKSUHOUAAAQR-ZHBSTKLQSA-N 1 0 477.446 5.924 1 10 JKCFRO COc1ccc([C@@H]2Sc3ccc(Cl)cc3-n3c(C[NH+](C)C)ccc3[C@@H]2OC(C)=O)cc1 ZINC000003826232 562929417 /nfs/dbraw/zinc/92/94/17/562929417.db2.gz VEDSMTGXXDIVMG-ZEQRLZLVSA-N 1 0 456.995 5.652 1 10 JKCFRO CC(C)=CCN(c1ccc(OCc2ccccc2)cc1)C1CCN(C(=O)[C@@H]([NH3+])CC(C)C)CC1 ZINC000003922107 562929839 /nfs/dbraw/zinc/92/98/39/562929839.db2.gz SQIXRXHMHVGSSD-NDEPHWFRSA-N 1 0 463.666 5.403 1 10 JKCFRO COc1ccc([C@@H]2Sc3c(Cl)cccc3-n3c(C[NH+](C)C)ccc3[C@@H]2OC(C)=O)cc1 ZINC000013760868 562989570 /nfs/dbraw/zinc/98/95/70/562989570.db2.gz FCWZZAMGWBLKIS-GOTSBHOMSA-N 1 0 456.995 5.652 1 10 JKCFRO COc1ccc(N2CC[NH+](CCCC(=O)N[C@H]3c4ccccc4SC[C@@H]4CCCC[C@H]43)CC2)cc1 ZINC000013820078 562997346 /nfs/dbraw/zinc/99/73/46/562997346.db2.gz XGYXEAZCSJNBCI-OMRWSRCMSA-N 1 0 493.717 5.367 1 10 JKCFRO Oc1ccc(-c2ccccc2)cc1CN1CC[NH+](Cc2cc(-c3ccccc3)ccc2O)CC1 ZINC000022465568 563017073 /nfs/dbraw/zinc/01/70/73/563017073.db2.gz HMKBBOBHIWVVOD-UHFFFAOYSA-N 1 0 450.582 5.750 1 10 JKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCNC(=O)NCc3ccccc3)c2c1 ZINC000026639486 563031464 /nfs/dbraw/zinc/03/14/64/563031464.db2.gz VOJJALWPBFBLQW-UHFFFAOYSA-N 1 0 462.981 5.742 1 10 JKCFRO [NH3+]CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026839927 563036701 /nfs/dbraw/zinc/03/67/01/563036701.db2.gz GCEVOFSXEMZQKP-UHFFFAOYSA-N 1 0 493.589 5.301 1 10 JKCFRO CCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3c(NC(C)=O)cccc23)c(OC)c1 ZINC000026841606 563036787 /nfs/dbraw/zinc/03/67/87/563036787.db2.gz ZMCARXCFFVAZAG-UHFFFAOYSA-N 1 0 478.574 5.250 1 10 JKCFRO CCOC(=O)N1CCN(C(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)CC1 ZINC000026840506 563036835 /nfs/dbraw/zinc/03/68/35/563036835.db2.gz HAWUOFBMZAVKLS-UHFFFAOYSA-N 1 0 469.545 5.438 1 10 JKCFRO CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)c(OC)c1 ZINC000026848486 563037227 /nfs/dbraw/zinc/03/72/27/563037227.db2.gz YCHGIIYNGDBDHM-UHFFFAOYSA-N 1 0 492.601 5.640 1 10 JKCFRO [NH3+][C@@H](Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1)C(=O)[O-] ZINC000026851015 563037315 /nfs/dbraw/zinc/03/73/15/563037315.db2.gz OETJISKEAGWEPJ-DEOSSOPVSA-N 1 0 491.551 5.730 1 10 JKCFRO CCN(CC)/N=N/c1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026935937 563037481 /nfs/dbraw/zinc/03/74/81/563037481.db2.gz XWQDCUYRPQUYHV-ORIPQNMZSA-N 1 0 462.579 5.844 1 10 JKCFRO CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(NC)c1 ZINC000027196711 563041198 /nfs/dbraw/zinc/04/11/98/563041198.db2.gz ZNXOMNXVPRWMGM-UHFFFAOYSA-N 1 0 462.619 6.495 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O ZINC000028007470 563054544 /nfs/dbraw/zinc/05/45/44/563054544.db2.gz KVESTPYXXNDZDI-UHFFFAOYSA-N 1 0 482.411 6.738 1 10 JKCFRO C[NH+](C)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(Cl)cc2)c1O ZINC000028006327 563054612 /nfs/dbraw/zinc/05/46/12/563054612.db2.gz VBYSQILLJTVPFS-UHFFFAOYSA-N 1 0 454.357 5.958 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cccc(Cl)c2)c1O ZINC000028010878 563054812 /nfs/dbraw/zinc/05/48/12/563054812.db2.gz BEDMUOYXMBXTDC-UHFFFAOYSA-N 1 0 466.412 7.500 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(OC)cc2)c1O ZINC000028015176 563055060 /nfs/dbraw/zinc/05/50/60/563055060.db2.gz RIYUEXJNWCEPNE-UHFFFAOYSA-N 1 0 477.992 6.093 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(SC)cc2)c1O ZINC000028019074 563055126 /nfs/dbraw/zinc/05/51/26/563055126.db2.gz NMEVQQCIOFHGCN-UHFFFAOYSA-N 1 0 494.060 6.807 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(OC)c(OC)c2)c1O ZINC000028020506 563055240 /nfs/dbraw/zinc/05/52/40/563055240.db2.gz CJXGCHWYFMUOJZ-UHFFFAOYSA-N 1 0 492.019 6.863 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(F)cc2)c1O ZINC000028019545 563055249 /nfs/dbraw/zinc/05/52/49/563055249.db2.gz RPYDUDPARSMJJP-UHFFFAOYSA-N 1 0 465.956 6.224 1 10 JKCFRO CNc1cc(NC(=O)OC)ccc1Nc1c2ccc(Br)cc2[nH+]c2c(C)cccc12 ZINC000029341428 563101049 /nfs/dbraw/zinc/10/10/49/563101049.db2.gz SZOYVORXNHKYPS-UHFFFAOYSA-N 1 0 465.351 6.423 1 10 JKCFRO CCOC(=O)c1cc2c(cc(OC)c(O)c2C[NH+]2CCCCC2)nc1CSc1ccccc1 ZINC000040421246 563141556 /nfs/dbraw/zinc/14/15/56/563141556.db2.gz DVXLFZBUEFTGRR-UHFFFAOYSA-N 1 0 466.603 5.404 1 10 JKCFRO COc1ccc(CC[NH2+]CCCOc2ccc3c(c2)CCCN3Cc2ccccc2)cc1OC ZINC000040423651 563142429 /nfs/dbraw/zinc/14/24/29/563142429.db2.gz OXWLIYZXEBYURS-UHFFFAOYSA-N 1 0 460.618 5.258 1 10 JKCFRO CN(C)c1ccc(C[N@@H+]2CCCC[C@@H](NC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1 ZINC000045187303 563174360 /nfs/dbraw/zinc/17/43/60/563174360.db2.gz AZDCECKQUJTDOU-OAQYLSRUSA-N 1 0 451.611 5.405 1 10 JKCFRO CN(C)c1ccc(C[N@@H+]2CC[C@H](CNC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cs3)C2)cc1 ZINC000045195861 563177718 /nfs/dbraw/zinc/17/77/18/563177718.db2.gz ZOYYXJSUHFPNSH-LJQANCHMSA-N 1 0 487.591 5.752 1 10 JKCFRO COc1ccccc1NC(=O)O[C@@H](COc1ccc(N)cc1)C[N@H+]1CC=C(c2ccccc2)CC1 ZINC000045228517 563180459 /nfs/dbraw/zinc/18/04/59/563180459.db2.gz RKROHGIMTCVTMN-RUZDIDTESA-N 1 0 473.573 5.063 1 10 JKCFRO CC[N@H+](CCNC(=O)OC(C)(C)C)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000045288151 563184405 /nfs/dbraw/zinc/18/44/05/563184405.db2.gz LAIGMFSLOZCJSF-UHFFFAOYSA-N 1 0 471.001 5.684 1 10 JKCFRO Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1C[NH+]1CCN(c2nc3ccccc3[nH]2)CC1 ZINC000045298400 563185013 /nfs/dbraw/zinc/18/50/13/563185013.db2.gz IVVPIKWHPIKBDE-UHFFFAOYSA-N 1 0 484.991 5.536 1 10 JKCFRO COc1cccc(C[NH+]2CCC(CCO[C@@H](c3ccccc3)c3ccc(Cl)cc3)CC2)c1O ZINC000045303049 563186969 /nfs/dbraw/zinc/18/69/69/563186969.db2.gz ZWYITANMPONUQY-NDEPHWFRSA-N 1 0 466.021 6.463 1 10 JKCFRO C[C@@H](c1ccccc1)[NH+]1CCN(c2c3[nH]c(-c4ccc(N(C)C)cc4)nc3ncc2Cl)CC1 ZINC000049037079 563199098 /nfs/dbraw/zinc/19/90/98/563199098.db2.gz BMJCQIUKICOIHH-SFHVURJKSA-N 1 0 461.013 5.228 1 10 JKCFRO CO[C@H]1[C@H](NC(=O)c2ccsc2)c2ccccc2C12CC[NH+](Cc1cc(Cl)ccc1O)CC2 ZINC000011971535 562958041 /nfs/dbraw/zinc/95/80/41/562958041.db2.gz STUYAGPCGOUCIB-RPWUZVMVSA-N 1 0 483.033 5.141 1 10 JKCFRO COc1ccc2[nH]cc(CCCC[NH+]3CCN(c4ccc(OCc5ccccc5)cc4)CC3)c2c1 ZINC000013582383 562975881 /nfs/dbraw/zinc/97/58/81/562975881.db2.gz AQLHFZXPURDXGQ-UHFFFAOYSA-N 1 0 469.629 5.900 1 10 JKCFRO C[NH+](C)Cc1ccc2n1-c1cc(C(F)(F)F)ccc1SC2(c1ccccc1)c1ccccc1 ZINC000013651994 562981772 /nfs/dbraw/zinc/98/17/72/562981772.db2.gz QEAMZQMWYSFPJP-UHFFFAOYSA-N 1 0 464.556 6.955 1 10 JKCFRO CCc1cc(N(C)CC[NH+](C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 ZINC000013671948 562982613 /nfs/dbraw/zinc/98/26/13/562982613.db2.gz KNUAZEUBQILIGP-MDWZMJQESA-N 1 0 486.538 5.346 1 10 JKCFRO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccccc4OC(C)C)ccc3n2)CC1 ZINC000013671931 562982621 /nfs/dbraw/zinc/98/26/21/562982621.db2.gz IRDRTSOHHWQSKF-JLHYYAGUSA-N 1 0 458.606 5.124 1 10 JKCFRO COc1ccc([C@H]2Sc3c(Cl)cccc3-n3c(C[NH+](C)C)ccc3[C@H]2OC(C)=O)cc1 ZINC000013757080 562988783 /nfs/dbraw/zinc/98/87/83/562988783.db2.gz FCWZZAMGWBLKIS-DHIUTWEWSA-N 1 0 456.995 5.652 1 10 JKCFRO CCC[N@@H+]1CCc2c(Br)ccc(O)c2[C@@H]1Cc1cc(OC)ccc1Br ZINC000013805180 562995186 /nfs/dbraw/zinc/99/51/86/562995186.db2.gz BZIBNCUWDSRNQB-SFHVURJKSA-N 1 0 469.217 5.478 1 10 JKCFRO COc1ccc(N2CC[NH+](CC[C@H](Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1 ZINC000013861717 563002601 /nfs/dbraw/zinc/00/26/01/563002601.db2.gz LDDSHOSYEDBQET-SANMLTNESA-N 1 0 470.535 6.046 1 10 JKCFRO Nc1ccc(CNC(=O)C[C@H]2c3ccccc3[NH+]=C(N3CCCCC3)N2c2ccccc2)cc1 ZINC000013976395 563005071 /nfs/dbraw/zinc/00/50/71/563005071.db2.gz NEMYASVJMUEWED-SANMLTNESA-N 1 0 453.590 5.010 1 10 in-vivo JKCFRO COc1cc(NP(=O)(OC)OC)ccc1Nc1c2ccccc2[nH+]c2cc(Cl)ccc21 ZINC000026001524 563021316 /nfs/dbraw/zinc/02/13/16/563021316.db2.gz FNDBDNQWFRJRLD-UHFFFAOYSA-N 1 0 457.854 6.606 1 10 JKCFRO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(I)ccc32)cc1 ZINC000026658966 563032588 /nfs/dbraw/zinc/03/25/88/563032588.db2.gz CZPVHNQIEXTQTA-UHFFFAOYSA-N 1 0 489.338 5.108 1 10 JKCFRO COc1ccc([C@H]2Sc3cc(Cl)ccc3-n3c(C[NH+](C)C)ccc3[C@H]2OC(C)=O)cc1 ZINC000026737029 563034554 /nfs/dbraw/zinc/03/45/54/563034554.db2.gz OSISQQVSAMPYEA-DNQXCXABSA-N 1 0 456.995 5.652 1 10 JKCFRO CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1 ZINC000026839823 563036741 /nfs/dbraw/zinc/03/67/41/563036741.db2.gz CSXODDCLJJBPLN-UHFFFAOYSA-N 1 0 490.629 6.412 1 10 JKCFRO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccc(I)cc32)cc1 ZINC000026842346 563036964 /nfs/dbraw/zinc/03/69/64/563036964.db2.gz XRZXHQSCWZQSDG-UHFFFAOYSA-N 1 0 489.338 5.108 1 10 JKCFRO CNc1ccc2c(c1)[nH+]c1c(C)c(C)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000026845718 563037118 /nfs/dbraw/zinc/03/71/18/563037118.db2.gz XMENAIASNDMGHH-UHFFFAOYSA-N 1 0 450.564 5.170 1 10 JKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c(-c3ccccc3)cccc12 ZINC000026847520 563037145 /nfs/dbraw/zinc/03/71/45/563037145.db2.gz JSOQDHUXTPVCPG-UHFFFAOYSA-N 1 0 469.566 6.179 1 10 JKCFRO CC(=O)Nc1ccc2c(c1)[nH+]c1c(C)cccc1c2Nc1ccc(NS(=O)(=O)c2ccccc2)cc1 ZINC000026847698 563037181 /nfs/dbraw/zinc/03/71/81/563037181.db2.gz AURXKZSEQNYVNT-UHFFFAOYSA-N 1 0 496.592 6.199 1 10 JKCFRO COc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000026849463 563037224 /nfs/dbraw/zinc/03/72/24/563037224.db2.gz LOZDAXYASZUZMQ-UHFFFAOYSA-N 1 0 470.554 5.523 1 10 JKCFRO CCN(CC)c1ccc(-c2nc3cc(-c4nc5cc(N6CC[NH+](C)CC6)ccc5[nH]4)ccc3[nH]2)cc1 ZINC000027435816 563044187 /nfs/dbraw/zinc/04/41/87/563044187.db2.gz YGSGLLXXMOCZQL-UHFFFAOYSA-N 1 0 479.632 5.371 1 10 JKCFRO Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3N(C)C)c3ccc(Cl)cc3[nH+]c12 ZINC000027732422 563050794 /nfs/dbraw/zinc/05/07/94/563050794.db2.gz MNHLSSMUSMGAJL-UHFFFAOYSA-N 1 0 454.983 5.531 1 10 JKCFRO CSc1sc(C(N)=[NH2+])cc1-c1csc(Nc2ccc(/N=N/c3ccccc3)cc2)n1 ZINC000027999740 563054334 /nfs/dbraw/zinc/05/43/34/563054334.db2.gz VPPXWZPISZIDSK-CYYJNZCTSA-N 1 0 450.618 7.037 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cccc3ccccc32)c1O ZINC000028007382 563054548 /nfs/dbraw/zinc/05/45/48/563054548.db2.gz GKSNOFPZJLXAKY-UHFFFAOYSA-N 1 0 482.027 7.999 1 10 JKCFRO CCC[NH+](CCC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(Cl)cc2)c1O ZINC000028007397 563054625 /nfs/dbraw/zinc/05/46/25/563054625.db2.gz OBXOUMPEVSVXKH-UHFFFAOYSA-N 1 0 494.466 8.280 1 10 JKCFRO CC(C)(C)[NH2+]Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(C(F)(F)F)cc2)c1O ZINC000028023080 563055407 /nfs/dbraw/zinc/05/54/07/563055407.db2.gz UWWMBOJJWKWCIX-UHFFFAOYSA-N 1 0 499.964 7.911 1 10 JKCFRO CCNC(=O)c1ccc(C(c2ccc(N(C)C)cc2)=C2C[C@H]3CC[C@@H](C2)[N@H+]3Cc2ccoc2)cc1 ZINC000028456667 563064122 /nfs/dbraw/zinc/06/41/22/563064122.db2.gz JDLPDYPXKZNQPV-HNRBIFIRSA-N 1 0 469.629 5.724 1 10 JKCFRO CN(C)c1ccc([C@@H](C[NH2+]CCc2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000028523411 563066802 /nfs/dbraw/zinc/06/68/02/563066802.db2.gz CWEGVQWABQKZJQ-MUUNZHRXSA-N 1 0 496.621 5.467 1 10 JKCFRO CCC[N@H+](CCCCNc1ccnc2cc(Cl)ccc21)Cc1cc(OC(F)(F)F)ccc1O ZINC000036474060 563130293 /nfs/dbraw/zinc/13/02/93/563130293.db2.gz GUJSKBXOKDEDGB-UHFFFAOYSA-N 1 0 481.946 6.597 1 10 JKCFRO O=C(C[NH2+]Cc1ccccc1)N[C@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O ZINC000040404300 563139918 /nfs/dbraw/zinc/13/99/18/563139918.db2.gz UCPKPRVNGGFKLI-HSZRJFAPSA-N 1 0 466.368 5.243 1 10 JKCFRO CCN1c2ccc3ccccc3c2S/C1=C\C(C)=C\c1sc2c(ccc3ccccc23)[n+]1CC ZINC000040891950 563153179 /nfs/dbraw/zinc/15/31/79/563153179.db2.gz PYJBVFZGXAUCRH-UHFFFAOYSA-N 1 0 479.694 8.392 1 10 JKCFRO CN(C)c1ccc(C[NH+]2CCC(NC(=O)c3ccc(-c4ccccc4Cl)s3)CC2)cc1 ZINC000045188587 563174948 /nfs/dbraw/zinc/17/49/48/563174948.db2.gz BFDFQLFGGJLQJC-UHFFFAOYSA-N 1 0 454.039 5.529 1 10 JKCFRO COc1cccc(C[N@@H+]2CCC[C@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1O ZINC000045195528 563177630 /nfs/dbraw/zinc/17/76/30/563177630.db2.gz LZPULJOQSZPXRB-IBGZPJMESA-N 1 0 453.529 5.697 1 10 JKCFRO CN(C)c1ccc(C[N@@H+]2CC[C@@H](CNC(=O)c3cc(-c4cccc(C(F)(F)F)c4)cs3)C2)cc1 ZINC000045195864 563177714 /nfs/dbraw/zinc/17/77/14/563177714.db2.gz ZOYYXJSUHFPNSH-IBGZPJMESA-N 1 0 487.591 5.752 1 10 JKCFRO CN(C)c1ccc(C[N@@H+]2CCCC[C@H](NC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 ZINC000045201481 563178169 /nfs/dbraw/zinc/17/81/69/563178169.db2.gz DJVRJXHKZLPILB-NRFANRHFSA-N 1 0 468.066 5.919 1 10 JKCFRO Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1C[NH+]1CCN(c2nccs2)CC1 ZINC000045300750 563185651 /nfs/dbraw/zinc/18/56/51/563185651.db2.gz GWKZXFCNCDHVIB-UHFFFAOYSA-N 1 0 451.983 5.116 1 10 JKCFRO Oc1ccc(Cl)cc1C[N@@H+]1CCC[C@@H](COC(c2ccc(F)cc2)c2ccc(F)cc2)C1 ZINC000045323371 563188788 /nfs/dbraw/zinc/18/87/88/563188788.db2.gz HFNIGVRJXHFEMY-GOSISDBHSA-N 1 0 457.948 6.342 1 10 JKCFRO COc1ccc(N2CC[NH+](CCCOc3ccc4c(c3)CCCN4Cc3ccccc3)CC2)cc1 ZINC000045484106 563195345 /nfs/dbraw/zinc/19/53/45/563195345.db2.gz WVZOKEJXKSFVQJ-UHFFFAOYSA-N 1 0 471.645 5.239 1 10 JKCFRO CCCCCCNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000053186532 563205223 /nfs/dbraw/zinc/20/52/23/563205223.db2.gz YVVBDEGEXGPIRR-UHFFFAOYSA-N 1 0 462.619 6.495 1 10 JKCFRO C[NH+]1CCN(c2ccc(CNC(=O)c3cccc4c(-c5ccc(F)c(F)c5)coc43)cc2)CC1 ZINC000061907349 563210600 /nfs/dbraw/zinc/21/06/00/563210600.db2.gz OOWLTILQJBXVKL-UHFFFAOYSA-N 1 0 461.512 5.060 3 10 JKCFRO Nc1ccc(CNC(=O)C[C@@H]2c3ccccc3[NH+]=C(N3CCCCC3)N2c2ccccc2)cc1 ZINC000003949879 562930661 /nfs/dbraw/zinc/93/06/61/562930661.db2.gz NEMYASVJMUEWED-AREMUKBSSA-N 1 0 453.590 5.010 1 10 in-vivo JKCFRO COc1ccc2c(c1)CCCN2CCCCCCCCCC[NH+](CCC(C)C)CCC(C)C ZINC000004366061 562933164 /nfs/dbraw/zinc/93/31/64/562933164.db2.gz BZENKGUITGGMBW-UHFFFAOYSA-N 1 0 458.775 7.963 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2c3ccc(Cl)cc3nc3c(OC)ccc(Cl)c32)ccc1O ZINC000004830964 562933775 /nfs/dbraw/zinc/93/37/75/562933775.db2.gz TZWDXFWBOHBUEC-UHFFFAOYSA-N 1 0 470.400 6.994 1 10 JKCFRO CCn1c2cc3ccccc3cc2[n+]2c1/C(=C/C=C1/N(C)c3ccc4ccccc4c3C1(C)C)C[C@@H]2C ZINC000013453004 562964909 /nfs/dbraw/zinc/96/49/09/562964909.db2.gz UFRPUYSLZOUQAW-QFIPXVFZSA-N 1 0 484.667 7.915 1 10 JKCFRO O=C1NCc2c(-c3ccccc3Cl)cc(N3CC[NH2+]CC3)cc2N1c1c(Cl)cccc1Cl ZINC000013487118 562967626 /nfs/dbraw/zinc/96/76/26/562967626.db2.gz CKLVALHGAAVVOI-UHFFFAOYSA-N 1 0 487.818 6.085 1 10 JKCFRO CCC[NH+]1CCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000013587760 562977352 /nfs/dbraw/zinc/97/73/52/562977352.db2.gz AIZGKJBPSPHWDX-SSEXGKCCSA-N 1 0 452.598 5.307 1 10 JKCFRO O[C@@H](COc1cccc2ncccc21)C[NH+]1CCC(=C2c3ccccc3CCc3ccccc32)CC1 ZINC000013652243 562981762 /nfs/dbraw/zinc/98/17/62/562981762.db2.gz HJWZRRYPSQUMGA-AREMUKBSSA-N 1 0 476.620 5.671 1 10 JKCFRO O[C@H](COc1cccc2ncccc21)C[NH+]1CCC(=C2c3ccccc3CCc3ccccc32)CC1 ZINC000013652244 562981798 /nfs/dbraw/zinc/98/17/98/562981798.db2.gz HJWZRRYPSQUMGA-SANMLTNESA-N 1 0 476.620 5.671 1 10 JKCFRO Cc1cc(N(C)CC[NH+](C)C)nc2ccc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 ZINC000013671937 562982633 /nfs/dbraw/zinc/98/26/33/562982633.db2.gz RVSLLQIPFFIMSB-KPKJPENVSA-N 1 0 472.511 5.092 1 10 JKCFRO CC[NH+]1CCN(c2nc3ccc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)cc3cc2C)CC1 ZINC000013671944 562982656 /nfs/dbraw/zinc/98/26/56/562982656.db2.gz NFOYAHBROWDAQX-IZZDOVSWSA-N 1 0 484.522 5.236 1 10 JKCFRO CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H](Cc1ccccc1)[NH2+]Cc1ccccc1O ZINC000013737308 562986112 /nfs/dbraw/zinc/98/61/12/562986112.db2.gz FIAQNKRHOLWVFD-DEOSSOPVSA-N 1 0 459.634 6.162 1 10 JKCFRO CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H]([NH2+]Cc1ccc(N(C)C)cc1)c1ccccc1 ZINC000013737271 562986114 /nfs/dbraw/zinc/98/61/14/562986114.db2.gz ARQJRBOKOVYIDP-MUUNZHRXSA-N 1 0 472.677 6.652 1 10 JKCFRO O=C(NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1)c1ccc(/N=N/c2ccccc2)cc1 ZINC000013747129 562988372 /nfs/dbraw/zinc/98/83/72/562988372.db2.gz SLTFBWXIDUVFSF-NVQSTNCTSA-N 1 0 498.656 6.044 1 10 JKCFRO CC1(CCCC[NH+]2CCSCC2)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1 ZINC000013755456 562988467 /nfs/dbraw/zinc/98/84/67/562988467.db2.gz GGDNCEAXFWZIAW-UHFFFAOYSA-N 1 0 477.674 6.015 1 10 JKCFRO CC(=O)O[C@H]1c2ccc(C[NH+](C)C)n2-c2cc(C(F)(F)F)ccc2S[C@H]1c1ccccc1 ZINC000013760864 562989546 /nfs/dbraw/zinc/98/95/46/562989546.db2.gz GNENXOHUEGOGNT-GOTSBHOMSA-N 1 0 460.521 6.009 1 10 JKCFRO COc1ccc(N2CC[NH+](CCCC(=O)N[C@H]3c4ccccc4CSc4ccccc43)CC2)cc1 ZINC000013820572 562997436 /nfs/dbraw/zinc/99/74/36/562997436.db2.gz LCBBDDPAPCERBT-LJAQVGFWSA-N 1 0 487.669 5.109 1 10 JKCFRO CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CC)c2nc3cc(Cl)c(Cl)cc3nc21 ZINC000013822021 562997823 /nfs/dbraw/zinc/99/78/23/562997823.db2.gz MVQTYQWVIARCJK-UHFFFAOYSA-N 1 0 493.462 6.543 1 10 JKCFRO CC(C)CC[N@@H+](c1ccc(N)cc1)C1CCN(C(=O)[C@H](CC(C)C)NC(=O)N2CCCCCC2)CC1 ZINC000026497569 563028848 /nfs/dbraw/zinc/02/88/48/563028848.db2.gz VFKMZDWOAHCUAR-MHZLTWQESA-N 1 0 499.744 5.113 1 10 JKCFRO CCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1 ZINC000026843889 563037074 /nfs/dbraw/zinc/03/70/74/563037074.db2.gz ARJMVZJVCUBKTH-UHFFFAOYSA-N 1 0 476.602 6.022 1 10 JKCFRO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(NC2CCCCC2)c1 ZINC000027202800 563041545 /nfs/dbraw/zinc/04/15/45/563041545.db2.gz PUKDPRNUXXFIRD-UHFFFAOYSA-N 1 0 460.603 6.248 1 10 JKCFRO OCc1c(CO)c2n(c1CCCc1ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc1)CCC2 ZINC000027526293 563045602 /nfs/dbraw/zinc/04/56/02/563045602.db2.gz CCDCULHLTHCKSK-UHFFFAOYSA-N 1 0 477.608 6.039 1 10 JKCFRO Cc1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3N(C)C)c3ccc(Br)cc3[nH+]c12 ZINC000027732415 563050759 /nfs/dbraw/zinc/05/07/59/563050759.db2.gz ANPVMKNHBQXBGN-UHFFFAOYSA-N 1 0 499.434 5.640 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccccc2Cl)c1O ZINC000028010429 563054806 /nfs/dbraw/zinc/05/48/06/563054806.db2.gz UNDQKRWSTQSKMI-UHFFFAOYSA-N 1 0 466.412 7.500 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2cc(OC)ccc2OC)c1O ZINC000028012534 563054862 /nfs/dbraw/zinc/05/48/62/563054862.db2.gz ARRQFRMHIYWYND-UHFFFAOYSA-N 1 0 492.019 6.863 1 10 JKCFRO CCC(=C\c1sc2c(ccc3ccccc23)[n+]1CC)/C=C1/Sc2cc(C)c(C)cc2N1CC ZINC000040404869 563139946 /nfs/dbraw/zinc/13/99/46/563139946.db2.gz ILOBGOMQHCDPQT-UHFFFAOYSA-N 1 0 471.715 8.246 1 10 JKCFRO CCN(CCNC(=[NH2+])c1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000045288153 563184379 /nfs/dbraw/zinc/18/43/79/563184379.db2.gz PHSGVSRUESNUOX-UHFFFAOYSA-N 1 0 474.008 5.774 1 10 JKCFRO Oc1ccc(Nc2ccnc3cc(Cl)ccc32)cc1C[NH+]1CCN(c2nc3ccccc3o2)CC1 ZINC000045290344 563184824 /nfs/dbraw/zinc/18/48/24/563184824.db2.gz WZTXLRAMMAHRLH-UHFFFAOYSA-N 1 0 485.975 5.801 1 10 JKCFRO O[C@@H](COc1ccc2c(c1)CCCN2Cc1ccccc1)C[NH+]1CCC(Cc2ccccc2)CC1 ZINC000045484854 563195431 /nfs/dbraw/zinc/19/54/31/563195431.db2.gz VPMWQOKKWCSVRV-GDLZYMKVSA-N 1 0 470.657 5.334 1 10 JKCFRO COc1ccc2c(c1)[C@@]1(Cc3ccccc3)CC[N@@H+](Cc3ccccc3)[C@H]1N2Cc1ccccc1 ZINC000058553292 563207273 /nfs/dbraw/zinc/20/72/73/563207273.db2.gz WGUGCNCYMARFHZ-ACHIHNKUSA-N 1 0 460.621 6.428 1 10 JKCFRO COc1ccc(-c2ccc(C(=O)NCc3ccc(N4CC[NH+](C)CC4)cc3)c3occc32)c(C)c1 ZINC000061905440 563210291 /nfs/dbraw/zinc/21/02/91/563210291.db2.gz OBYKXRHIFPIHOI-UHFFFAOYSA-N 1 0 469.585 5.099 3 10 JKCFRO C[NH2+]Cc1ccc(CCc2c(O)c(O)c3c(O)cccc3c2/C=C/c2ccc(O)c(O)c2)cc1 ZINC000085569211 560070003 /nfs/dbraw/zinc/07/00/03/560070003.db2.gz IJAKLKSAOHFPHE-ZRDIBKRKSA-N 1 0 457.526 5.043 1 10 biogenic,in-vitro JKCFRO CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@H]([NH2+]Cc1ccc(N(C)C)cc1)c1ccccc1 ZINC000001887700 562924019 /nfs/dbraw/zinc/92/40/19/562924019.db2.gz ARQJRBOKOVYIDP-NDEPHWFRSA-N 1 0 472.677 6.652 1 10 JKCFRO CCn1c2cc(Cl)ccc2[n+](-c2ccccc2)c1C=CC=C1N(C)c2ccccc2C1(C)C ZINC000001920767 562924264 /nfs/dbraw/zinc/92/42/64/562924264.db2.gz RXTJOCNYCYFDSQ-UHFFFAOYSA-N 1 0 455.025 6.916 1 10 JKCFRO CN(C)c1ccc(/C=C2\C[C@H]3[C@@H]4CC=C5C[C@@H]([NH+]6CCCC6)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]2O)cc1 ZINC000005596288 562934412 /nfs/dbraw/zinc/93/44/12/562934412.db2.gz ZELSPCDDUZGBRT-LGMIRORYSA-N 1 0 474.733 6.534 1 10 JKCFRO COc1ccc(N2CC[NH+](CCCCc3c[nH]c4ccc(OCc5ccccc5)cc34)CC2)cc1 ZINC000013582421 562975877 /nfs/dbraw/zinc/97/58/77/562975877.db2.gz MSSOSZCLQHFAJP-UHFFFAOYSA-N 1 0 469.629 5.900 1 10 JKCFRO CC(C)[NH+]1CCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000013587762 562977367 /nfs/dbraw/zinc/97/73/67/562977367.db2.gz XBWMRXMRRVBWML-SSEXGKCCSA-N 1 0 452.598 5.306 1 10 JKCFRO CCC[NH+]1CCN(c2ccc(C3=C[C@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000013587761 562977379 /nfs/dbraw/zinc/97/73/79/562977379.db2.gz AIZGKJBPSPHWDX-PMERELPUSA-N 1 0 452.598 5.307 1 10 JKCFRO Oc1cccc(N2CCc3cc(O)ccc3[C@@H]2c2ccc(N3CC[NH+](C4CCCCC4)CC3)cc2)c1 ZINC000013607763 562979075 /nfs/dbraw/zinc/97/90/75/562979075.db2.gz NYTXFAONXOFVQE-HKBQPEDESA-N 1 0 483.656 5.705 1 10 JKCFRO COc1ccc(CC[N@H+](C)Cc2ccc3n2-c2ccccc2S[C@@H]3c2ccccc2)cc1OC ZINC000013651954 562981830 /nfs/dbraw/zinc/98/18/30/562981830.db2.gz GOCVWDSOLCMADR-GDLZYMKVSA-N 1 0 470.638 6.364 1 10 JKCFRO Cc1cc2cc(NC(=O)/C=C/c3ccc(OC(F)(F)F)cc3)ccc2nc1N(C)CC[NH+](C)C ZINC000013671946 562982638 /nfs/dbraw/zinc/98/26/38/562982638.db2.gz WUGRGIDZNOOKOK-KPKJPENVSA-N 1 0 472.511 5.092 1 10 JKCFRO Cc1cc(N(C)CC[NH+](C)C)nc2ccc(N(C)C(=O)/C=C/c3ccc(OC(F)(F)F)cc3)cc12 ZINC000013671950 562982641 /nfs/dbraw/zinc/98/26/41/562982641.db2.gz ZJDFOGITUVKHHR-MDWZMJQESA-N 1 0 486.538 5.116 1 10 JKCFRO CC[NH+]1CCN(c2cc(C)c3cc(NC(=O)/C=C/c4ccc(OC(F)(F)F)cc4)ccc3n2)CC1 ZINC000013671935 562982648 /nfs/dbraw/zinc/98/26/48/562982648.db2.gz WYHCKMLXSRWVQF-IZZDOVSWSA-N 1 0 484.522 5.236 1 10 JKCFRO C[N@H+](CCCCC1(C)COC(c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)OC1)Cc1ccccc1 ZINC000013755454 562988441 /nfs/dbraw/zinc/98/84/41/562988441.db2.gz VQEXYVXDVNKUNJ-UHFFFAOYSA-N 1 0 495.667 7.098 1 10 JKCFRO COc1ccc([C@@H]2Sc3ccc(C(F)(F)F)cc3-n3c(C[NH+](C)C)ccc3[C@@H]2OC(C)=O)cc1 ZINC000013760865 562989527 /nfs/dbraw/zinc/98/95/27/562989527.db2.gz CHQAHVVWAOKDEA-ZEQRLZLVSA-N 1 0 490.547 6.018 1 10 JKCFRO O=C(c1c2cc(O)c(O)cc2sc1-c1ccc(O)cc1)c1ccc(OCC[NH+]2CCCCC2)cc1 ZINC000013834294 563000982 /nfs/dbraw/zinc/00/09/82/563000982.db2.gz DWILWBMTOOTEKV-UHFFFAOYSA-N 1 0 489.593 5.781 1 10 JKCFRO COc1cccc(C[N@@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3)C2)c1O ZINC000020598461 563016215 /nfs/dbraw/zinc/01/62/15/563016215.db2.gz KIPQVXSHESCJAB-QFIPXVFZSA-N 1 0 452.558 5.299 1 10 JKCFRO COc1cccc(C[N@@H+]2CCC[C@H](c3nc(-c4ccncc4)ncc3-c3ccccc3C)C2)c1O ZINC000023128760 563019915 /nfs/dbraw/zinc/01/99/15/563019915.db2.gz VBXPTWDKXGYYSJ-QFIPXVFZSA-N 1 0 466.585 5.608 1 10 JKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(Br)ccc21 ZINC000026003194 563021398 /nfs/dbraw/zinc/02/13/98/563021398.db2.gz OMWDRBUUMHVGEL-UHFFFAOYSA-N 1 0 472.364 5.274 1 10 JKCFRO COc1ccc([C@H]2Sc3ccc(C(F)(F)F)cc3-n3c(C[NH+](C)C)ccc3[C@H]2OC(C)=O)cc1 ZINC000026737414 563034507 /nfs/dbraw/zinc/03/45/07/563034507.db2.gz CHQAHVVWAOKDEA-DNQXCXABSA-N 1 0 490.547 6.018 1 10 JKCFRO CCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(N)ccc32)cc1)S(C)(=O)=O ZINC000026839503 563036688 /nfs/dbraw/zinc/03/66/88/563036688.db2.gz CLUAUIUJYUKDJV-UHFFFAOYSA-N 1 0 462.575 5.197 1 10 JKCFRO [NH3+]Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4nc4cc([N+](=O)[O-])ccc43)cc2)cc1 ZINC000026839826 563036721 /nfs/dbraw/zinc/03/67/21/563036721.db2.gz IYASMANOBAXIEK-UHFFFAOYSA-N 1 0 478.512 6.143 1 10 JKCFRO CCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3c(C)cccc23)c(OC)c1)S(C)(=O)=O ZINC000026845951 563037107 /nfs/dbraw/zinc/03/71/07/563037107.db2.gz AQEFNJWRYHODMP-UHFFFAOYSA-N 1 0 491.613 5.931 1 10 JKCFRO CS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3cc(NC(=O)c4ccccc4)ccc32)cc1 ZINC000026850520 563037335 /nfs/dbraw/zinc/03/73/35/563037335.db2.gz RKUUBNBDFBIYFH-UHFFFAOYSA-N 1 0 482.565 5.755 1 10 JKCFRO Nc1ccc(CCS(=O)(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000026851537 563037352 /nfs/dbraw/zinc/03/73/52/563037352.db2.gz MBPNKQVZRPUMKK-UHFFFAOYSA-N 1 0 468.582 5.698 1 10 JKCFRO COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Br)cc2[nH+]c2c(C)cccc12 ZINC000026937548 563037562 /nfs/dbraw/zinc/03/75/62/563037562.db2.gz MVKLKJAUOMQWFK-UHFFFAOYSA-N 1 0 486.391 5.583 1 10 JKCFRO Cc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc1c2ccccc2[nH+]c2ccccc21 ZINC000026940515 563037762 /nfs/dbraw/zinc/03/77/62/563037762.db2.gz PBUPIEJJDSGAMY-UHFFFAOYSA-N 1 0 454.555 5.823 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2OC)c1O ZINC000028018355 563055164 /nfs/dbraw/zinc/05/51/64/563055164.db2.gz FXAMCCJDCNBSEU-UHFFFAOYSA-N 1 0 477.992 6.093 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(OC)cc2)c1O ZINC000028090655 563055585 /nfs/dbraw/zinc/05/55/85/563055585.db2.gz RIRHEGCFQWRWOM-UHFFFAOYSA-N 1 0 461.993 6.855 1 10 JKCFRO CCOC(=O)c1cnc2c(c(C)nn2-c2ccccc2)c1Nc1ccc(O)c(C[NH+](CC)CC)c1 ZINC000028461365 563064666 /nfs/dbraw/zinc/06/46/66/563064666.db2.gz NFQXLMGYJDIOMQ-UHFFFAOYSA-N 1 0 473.577 5.197 1 10 JKCFRO CN(C)c1ccc([C@H](C[NH2+]CCc2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1 ZINC000028523412 563066822 /nfs/dbraw/zinc/06/68/22/563066822.db2.gz CWEGVQWABQKZJQ-NDEPHWFRSA-N 1 0 496.621 5.467 1 10 JKCFRO CC(C)(C)[NH2+]Cc1c(O)cc(-c2ccc(C(F)(F)F)cc2)cc1Nc1ccnc2cc(Cl)ccc21 ZINC000028603956 563071462 /nfs/dbraw/zinc/07/14/62/563071462.db2.gz UBKUAIAONGHVAB-UHFFFAOYSA-N 1 0 499.964 7.911 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2cc(C)nc(Nc3nc4cc(Cl)c(Cl)cc4[nH]3)n2)ccc1O ZINC000028759228 563078038 /nfs/dbraw/zinc/07/80/38/563078038.db2.gz QNSBZSQRMAONPK-UHFFFAOYSA-N 1 0 486.407 6.003 1 10 JKCFRO CN(C)c1ccc(/C=C/C(=O)NCCCCC[NH+]2CCC(c3c[nH]c4ccccc43)CC2)cc1 ZINC000029479733 563105171 /nfs/dbraw/zinc/10/51/71/563105171.db2.gz HGEZURWKWAYCLS-NTCAYCPXSA-N 1 0 458.650 5.413 1 10 JKCFRO C[C@@H]1CN(c2cccc(NS(=O)(=O)c3ccc(-c4ccc(Cl)s4)cc3)c2)C[C@H](C)[NH2+]1 ZINC000034662461 563114532 /nfs/dbraw/zinc/11/45/32/563114532.db2.gz SSIYYWZJHDIOEX-IYBDPMFKSA-N 1 0 462.040 5.056 1 10 JKCFRO CCC[N@H+](CCCNc1ccnc2cc(Cl)ccc21)Cc1cc(OC(F)(F)F)ccc1O ZINC000036474056 563130349 /nfs/dbraw/zinc/13/03/49/563130349.db2.gz FQSYKMPFXDZPGL-UHFFFAOYSA-N 1 0 467.919 6.207 1 10 JKCFRO CCOC(=O)c1cc2c(cc(OC)c(O)c2C[NH+]2CCCC2)nc1CSc1ccc(F)cc1 ZINC000040394495 563138784 /nfs/dbraw/zinc/13/87/84/563138784.db2.gz GYRVWCMBXDCZEU-UHFFFAOYSA-N 1 0 470.566 5.153 1 10 JKCFRO CCCC[N@H+](CCCNc1ccnc2cc(Cl)ccc21)Cc1cc(Br)ccc1O ZINC000043073035 563166433 /nfs/dbraw/zinc/16/64/33/563166433.db2.gz ISDNLQZIXKBDQS-UHFFFAOYSA-N 1 0 476.846 6.461 1 10 JKCFRO COc1cccc(C[N@@H+]2CCC[C@@H](COC(c3ccc(F)cc3)c3ccc(F)cc3)C2)c1O ZINC000045195531 563177509 /nfs/dbraw/zinc/17/75/09/563177509.db2.gz LZPULJOQSZPXRB-LJQANCHMSA-N 1 0 453.529 5.697 1 10 JKCFRO COc1ccc(N2CC[NH+](CCCCNC(=O)c3ccc(-c4ccccc4C)cc3)CC2)c(OC)c1 ZINC000045300060 563185494 /nfs/dbraw/zinc/18/54/94/563185494.db2.gz QZLKOSYCBDWGRT-UHFFFAOYSA-N 1 0 487.644 5.011 1 10 JKCFRO Fc1ccc(N2CC[NH+](CCCOc3ccc4c(c3)CCCN4Cc3ccccc3)CC2)cc1 ZINC000045483934 563195252 /nfs/dbraw/zinc/19/52/52/563195252.db2.gz YGOKVFBUOMBXKJ-UHFFFAOYSA-N 1 0 459.609 5.370 1 10 JKCFRO C[NH+]1CCN(c2ccc(CNC(=O)c3ccc(-c4ccc(F)c(F)c4)c4ccoc43)cc2)CC1 ZINC000061896249 563209801 /nfs/dbraw/zinc/20/98/01/563209801.db2.gz VLMVUVCWYJNQIO-UHFFFAOYSA-N 1 0 461.512 5.060 3 10 JKCFRO CCn1c2cc3ccccc3cc2[n+](CCOC(C)=O)c1/C=C/C=C1/N(C)c2ccccc2C1(C)C ZINC000013452969 562964899 /nfs/dbraw/zinc/96/48/99/562964899.db2.gz CYLMMYPAEZQAEF-UHFFFAOYSA-N 1 0 480.632 5.990 1 10 JKCFRO CC(C)C[NH+]1CCN(c2ccc(C3=C[C@@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000013587764 562977374 /nfs/dbraw/zinc/97/73/74/562977374.db2.gz DPRLYLLCBPAWDD-WJOKGBTCSA-N 1 0 466.625 5.553 1 10 JKCFRO CC(C)C[NH+]1CCN(c2ccc(C3=C[C@]4(CCc5cc(O)ccc54)c4ccc(O)cc43)cc2)CC1 ZINC000013587765 562977377 /nfs/dbraw/zinc/97/73/77/562977377.db2.gz DPRLYLLCBPAWDD-HKBQPEDESA-N 1 0 466.625 5.553 1 10 JKCFRO COc1ccc([C@@H]2Sc3ccccc3-n3c(C[NH2+]CCc4ccc(OC)c(OC)c4)ccc32)cc1 ZINC000013651966 562981766 /nfs/dbraw/zinc/98/17/66/562981766.db2.gz FUMZQPBWMHAUOB-LJAQVGFWSA-N 1 0 486.637 6.031 1 10 JKCFRO COc1ccc(C2(c3ccc(OC)cc3)Sc3ccccc3-n3c(C[NH+](C)C)ccc32)cc1 ZINC000013651993 562981781 /nfs/dbraw/zinc/98/17/81/562981781.db2.gz YQLDCIAVYIBEQO-UHFFFAOYSA-N 1 0 456.611 5.954 1 10 JKCFRO COc1ccc(CC[N@H+](C)Cc2ccc3n2-c2ccccc2S[C@H]3c2ccccc2)cc1OC ZINC000013651955 562981802 /nfs/dbraw/zinc/98/18/02/562981802.db2.gz GOCVWDSOLCMADR-LJAQVGFWSA-N 1 0 470.638 6.364 1 10 JKCFRO CC(=O)O[C@@H]1c2ccc(C[NH+](C)C)n2-c2cc(C(F)(F)F)ccc2S[C@@H]1c1ccccc1 ZINC000013757073 562988823 /nfs/dbraw/zinc/98/88/23/562988823.db2.gz GNENXOHUEGOGNT-DHIUTWEWSA-N 1 0 460.521 6.009 1 10 JKCFRO Cc1cc(C)c(NC(=O)N(Cc2ccc(N3CC[NH+](C)CC3)cc2)C2CCCCCC2)c(C)c1 ZINC000013779993 562991699 /nfs/dbraw/zinc/99/16/99/562991699.db2.gz FKOCTXNQBINOCN-UHFFFAOYSA-N 1 0 462.682 6.121 1 10 JKCFRO CCC[N@@H+]1CCc2c(Br)ccc(O)c2[C@H]1Cc1cc(OC)ccc1Br ZINC000013805183 562995128 /nfs/dbraw/zinc/99/51/28/562995128.db2.gz BZIBNCUWDSRNQB-GOSISDBHSA-N 1 0 469.217 5.478 1 10 JKCFRO COP(=O)(Nc1ccc(Nc2c3ccccc3[nH+]c3cc(Br)ccc32)cc1)OC ZINC000026001892 563021307 /nfs/dbraw/zinc/02/13/07/563021307.db2.gz QNUHFKNNJCCKGV-UHFFFAOYSA-N 1 0 472.279 6.707 1 10 JKCFRO COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCNS(=O)(=O)c3ccc4ccccc4c3)c2c1 ZINC000026642017 563031599 /nfs/dbraw/zinc/03/15/99/563031599.db2.gz GJRZCFOMLZOBHT-UHFFFAOYSA-N 1 0 492.000 5.594 1 10 JKCFRO CCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3cc(NC(C)=O)ccc32)cc1)S(C)(=O)=O ZINC000026842928 563036889 /nfs/dbraw/zinc/03/68/89/563036889.db2.gz RDKAGPIQJNWYHZ-UHFFFAOYSA-N 1 0 490.585 5.183 1 10 JKCFRO CCCN(C)/N=N/c1ccc2c(c1)[nH+]c1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1 ZINC000026847301 563037141 /nfs/dbraw/zinc/03/71/41/563037141.db2.gz UKGPMICFOCOZTE-ORIPQNMZSA-N 1 0 462.579 5.844 1 10 JKCFRO Cc1cc(NS(=O)(=O)c2ccc(N)cc2)ccc1Nc1c2ccccc2[nH+]c2c(C)cccc12 ZINC000026849561 563037250 /nfs/dbraw/zinc/03/72/50/563037250.db2.gz VGVJHHWKFJGICC-UHFFFAOYSA-N 1 0 468.582 6.131 1 10 JKCFRO [NH3+][C@H](Cc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1)C(=O)[O-] ZINC000026851022 563037363 /nfs/dbraw/zinc/03/73/63/563037363.db2.gz OETJISKEAGWEPJ-XMMPIXPASA-N 1 0 491.551 5.730 1 10 JKCFRO COc1ccc2c(c1)[nH+]c1cc(Cl)ccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000026941759 563037779 /nfs/dbraw/zinc/03/77/79/563037779.db2.gz XTDMDRLSVIECGW-UHFFFAOYSA-N 1 0 457.939 5.174 1 10 JKCFRO Oc1c(C[NH+]2CCCC2)cc(Nc2ccnc3cc(Cl)ccc32)cc1-c1ccc(Cl)c(Cl)c1 ZINC000028009286 563054716 /nfs/dbraw/zinc/05/47/16/563054716.db2.gz GYXUFAYIBLCKJP-UHFFFAOYSA-N 1 0 498.841 7.907 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccc(C)cc2)c1O ZINC000028015070 563055065 /nfs/dbraw/zinc/05/50/65/563055065.db2.gz DUQGYHRNLOLHFJ-UHFFFAOYSA-N 1 0 461.993 6.393 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cccc(Cl)c2)c1O ZINC000028091544 563055707 /nfs/dbraw/zinc/05/57/07/563055707.db2.gz JPNNHICDCHGCJB-UHFFFAOYSA-N 1 0 482.411 6.738 1 10 JKCFRO COc1ccc(N2CC[NH+](Cc3ccc(Nc4ccnc5cc(C(F)(F)F)ccc54)cc3)CC2)cc1 ZINC000028767615 563078917 /nfs/dbraw/zinc/07/89/17/563078917.db2.gz OQCXHIKJRJGLFF-UHFFFAOYSA-N 1 0 492.545 6.328 1 10 JKCFRO CCOc1c(Cl)cc(N2CCCCC2)cc1NC(=O)c1cc(C)c(OC[C@@H](C)[NH3+])c(C)c1 ZINC000028966993 563089457 /nfs/dbraw/zinc/08/94/57/563089457.db2.gz VPMDCIYDOOSMDV-GOSISDBHSA-N 1 0 460.018 5.324 1 10 JKCFRO CNc1cc(NC(=O)OC)ccc1Nc1c2ccccc2[nH+]c2cc(Br)ccc21 ZINC000029332970 563100668 /nfs/dbraw/zinc/10/06/68/563100668.db2.gz KESZVTSFRHLPLI-UHFFFAOYSA-N 1 0 451.324 6.114 1 10 JKCFRO CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2cc(Br)ccc21 ZINC000029469562 563104434 /nfs/dbraw/zinc/10/44/34/563104434.db2.gz GQRLSRLRIKCRIG-UHFFFAOYSA-N 1 0 471.380 5.307 1 10 JKCFRO CNc1cc(NS(C)(=O)=O)ccc1Nc1c2ccc(Br)cc2[nH+]c2c(C)cccc12 ZINC000029476704 563104940 /nfs/dbraw/zinc/10/49/40/563104940.db2.gz ZRBWYTGZESGQEN-UHFFFAOYSA-N 1 0 485.407 5.616 1 10 JKCFRO FC(F)(F)c1cccc(/N=N/c2ccc(NC[C@@H]3CCC[N@@H+]4CCCC[C@H]34)c3c2CCCC3)c1 ZINC000032011121 563109304 /nfs/dbraw/zinc/10/93/04/563109304.db2.gz HCOWUAFXTHSHPE-YIODESGFSA-N 1 0 470.583 7.676 1 10 JKCFRO CC[n+]1c(C=C2C=Cc3ccccc3N2CC)sc2ccc(I)cc21 ZINC000038153185 563132559 /nfs/dbraw/zinc/13/25/59/563132559.db2.gz KZGNUXFVBSFZGI-UHFFFAOYSA-N 1 0 459.376 5.708 1 10 JKCFRO CN(C)c1ccc(C[N@@H+]2CCCC[C@H](NC(=O)c3cc(-c4ccccc4F)cs3)C2)cc1 ZINC000045187300 563174323 /nfs/dbraw/zinc/17/43/23/563174323.db2.gz AZDCECKQUJTDOU-NRFANRHFSA-N 1 0 451.611 5.405 1 10 JKCFRO CN(C)c1ccc(C[NH+]2CCC(NC(=O)c3ccc(-c4cccc(Cl)c4)s3)CC2)cc1 ZINC000045188608 563174897 /nfs/dbraw/zinc/17/48/97/563174897.db2.gz XTGMNCNGWKRGPI-UHFFFAOYSA-N 1 0 454.039 5.529 1 10 JKCFRO Oc1ccccc1C[NH2+]Cc1ccc(-c2cnc(N3CCC[C@@H](c4ccccc4)C3)nc2)cc1 ZINC000045189736 563175283 /nfs/dbraw/zinc/17/52/83/563175283.db2.gz UPHCQMNFOMSWDY-AREMUKBSSA-N 1 0 450.586 5.523 1 10 JKCFRO COc1ccccc1NC(=O)O[C@H](COc1ccc(N)cc1)C[N@H+]1CC=C(c2ccccc2)CC1 ZINC000045228513 563180416 /nfs/dbraw/zinc/18/04/16/563180416.db2.gz RKROHGIMTCVTMN-VWLOTQADSA-N 1 0 473.573 5.063 1 10 JKCFRO Oc1ccc(Cl)cc1C[NH+]1CCC(CCO[C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000045230790 563181181 /nfs/dbraw/zinc/18/11/81/563181181.db2.gz YDRLXFKXZJHQFF-HHHXNRCGSA-N 1 0 470.440 7.107 1 10 JKCFRO COc1cc2c(cc1Br)CC[N@H+](C/C=C/c1ccc(N(C)C)cc1)C[C@H]2c1ccccc1 ZINC000001541364 562920855 /nfs/dbraw/zinc/92/08/55/562920855.db2.gz QFAQRVOFZAGAIX-GJTXFRBNSA-N 1 0 491.473 6.227 1 10 JKCFRO CCN(CC)c1ccc([C@H](C[NH+]2CCCC2)n2cccc(-c3ccc(C(F)(F)F)cc3)c2=O)cc1 ZINC000013488444 562968285 /nfs/dbraw/zinc/96/82/85/562968285.db2.gz XPGJLLTWODTDLV-SANMLTNESA-N 1 0 483.578 6.066 1 10 JKCFRO CC(C)C[NH+]1CCN(c2ccc([C@@H]3c4ccc(O)cc4CCN3c3cccc(O)c3)cc2)CC1 ZINC000013607748 562979072 /nfs/dbraw/zinc/97/90/72/562979072.db2.gz KOYKOWFMIFLPJS-GDLZYMKVSA-N 1 0 457.618 5.028 1 10 JKCFRO COc1ccc([C@H]2Sc3ccccc3-n3c(C[NH2+]CCc4ccc(OC)c(OC)c4)ccc32)cc1 ZINC000013651967 562981818 /nfs/dbraw/zinc/98/18/18/562981818.db2.gz FUMZQPBWMHAUOB-GDLZYMKVSA-N 1 0 486.637 6.031 1 10 JKCFRO COc1ccc(N2CC[NH+](CCCC(=O)N[C@@H]3c4ccccc4CSc4ccccc43)CC2)cc1 ZINC000013820570 562997464 /nfs/dbraw/zinc/99/74/64/562997464.db2.gz LCBBDDPAPCERBT-GDLZYMKVSA-N 1 0 487.669 5.109 1 10 JKCFRO CCn1c(/C=C/C=C2/N(C)c3ccccc3C2(C)C)[n+](CCCOC(C)=O)c2nc3ccccc3nc21 ZINC000013822025 562997861 /nfs/dbraw/zinc/99/78/61/562997861.db2.gz VWISKZNOWNHNEE-UHFFFAOYSA-N 1 0 496.635 5.170 1 10 JKCFRO CCc1cc(OCCc2ccc(C[NH3+])c(O)c2)cc(OS(=O)(=O)c2cccc(Cl)c2Cl)c1 ZINC000013864357 563003982 /nfs/dbraw/zinc/00/39/82/563003982.db2.gz JPWLWNNZWRYARI-UHFFFAOYSA-N 1 0 496.412 5.109 1 10 JKCFRO CCCCCCN(C)c1ccc(Nc2c3ccc(N(C)C)cc3[nH+]c3cc(N(C)C)ccc32)cc1 ZINC000026579406 563031149 /nfs/dbraw/zinc/03/11/49/563031149.db2.gz BQQFOJLNKQJPAR-UHFFFAOYSA-N 1 0 469.677 7.280 1 10 JKCFRO CCCCCCC(=O)N(c1ccc(Nc2c3ccccc3[nH+]c3ccccc32)cc1)S(C)(=O)=O ZINC000026837276 563036661 /nfs/dbraw/zinc/03/66/61/563036661.db2.gz PVNQGWBOTKKYHM-UHFFFAOYSA-N 1 0 475.614 6.395 1 10 JKCFRO CCCCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3[nH+]c3ccccc32)c(OC)c1 ZINC000026841612 563036783 /nfs/dbraw/zinc/03/67/83/563036783.db2.gz WVXIXBVAEFTGOJ-UHFFFAOYSA-N 1 0 463.603 6.462 1 10 JKCFRO Cc1cccc2c(Nc3ccc(NS(=O)(=O)c4ccc(N)cc4)cc3)c3cccc(C)c3[nH+]c12 ZINC000026842252 563036915 /nfs/dbraw/zinc/03/69/15/563036915.db2.gz PHZNFAGFKGXYSF-UHFFFAOYSA-N 1 0 468.582 6.131 1 10 JKCFRO C[NH+](C)CCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc32)cc1 ZINC000026843530 563036928 /nfs/dbraw/zinc/03/69/28/563036928.db2.gz WNZLNRMATFVRFS-UHFFFAOYSA-N 1 0 493.589 5.123 1 10 JKCFRO Cc1ccc2c(nc3cc([N+](=O)[O-])ccc3c2Nc2ccc(NS(=O)(=O)CCCC[NH3+])cc2)c1C ZINC000026847742 563037152 /nfs/dbraw/zinc/03/71/52/563037152.db2.gz ILPVMFYQKKCARD-UHFFFAOYSA-N 1 0 493.589 5.137 1 10 JKCFRO CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4ccccc43)cc2)cc1 ZINC000026852214 563037388 /nfs/dbraw/zinc/03/73/88/563037388.db2.gz CLHVZPHFBNWAIA-UHFFFAOYSA-N 1 0 482.565 5.891 1 10 JKCFRO CNC(=O)OCc1cc(NC(=O)OC(C)(C)C)cc(Nc2c3ccccc3[nH+]c3ccccc32)c1 ZINC000026953228 563038047 /nfs/dbraw/zinc/03/80/47/563038047.db2.gz PULGKOWKDAKQKY-UHFFFAOYSA-N 1 0 472.545 6.335 1 10 JKCFRO CN(C)c1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2[nH+]c2c3ccccc3ccc12 ZINC000027727926 563050572 /nfs/dbraw/zinc/05/05/72/563050572.db2.gz FDIZUUVSMFGSRY-UHFFFAOYSA-N 1 0 456.571 5.722 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(C2CCCCC2)c1O ZINC000028004725 563054517 /nfs/dbraw/zinc/05/45/17/563054517.db2.gz DEYRSMHOIPBBAO-UHFFFAOYSA-N 1 0 454.014 6.465 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2Cl)c1O ZINC000028006899 563054556 /nfs/dbraw/zinc/05/45/56/563054556.db2.gz ZIFNMQPYUNOYCU-UHFFFAOYSA-N 1 0 482.411 6.738 1 10 JKCFRO CC[C@@H](C)[NH2+]Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(Cl)cc2)c1O ZINC000028006277 563054598 /nfs/dbraw/zinc/05/45/98/563054598.db2.gz WJXGIFLUCHAHBG-MRXNPFEDSA-N 1 0 466.412 7.546 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2ccnc3cc(Cl)ccc32)cc(-c2ccc(C(F)(F)F)cc2)c1O ZINC000028009200 563054635 /nfs/dbraw/zinc/05/46/35/563054635.db2.gz KAVCTRYFWOUUQO-UHFFFAOYSA-N 1 0 499.964 7.865 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2cccc(F)c2)c1O ZINC000028007993 563054681 /nfs/dbraw/zinc/05/46/81/563054681.db2.gz SMSGWVBFJQCVJA-UHFFFAOYSA-N 1 0 465.956 6.224 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(-c2ccccc2F)c1O ZINC000028010166 563054755 /nfs/dbraw/zinc/05/47/55/563054755.db2.gz BOSRFXLQTWVIFF-UHFFFAOYSA-N 1 0 465.956 6.224 1 10 JKCFRO CC[NH+](CC)Cc1cc(Nc2cc[n+]([O-])c3cc(Cl)ccc23)cc(Cc2ccccc2)c1O ZINC000028016061 563055037 /nfs/dbraw/zinc/05/50/37/563055037.db2.gz RELDOGZRZRKSJM-UHFFFAOYSA-N 1 0 461.993 6.008 1 10 JKCFRO Oc1c(C[NH2+]C2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc32)cc1-c1ccc(Cl)cc1 ZINC000028019152 563055144 /nfs/dbraw/zinc/05/51/44/563055144.db2.gz OGRXKTKBWQJFCF-UHFFFAOYSA-N 1 0 492.450 8.080 1 10 JKCFRO COC(=O)c1c2c(oc3c2C(=O)c2ccccc2C3=O)c2ccccc2c1OCC[NH+]1CCCCC1 ZINC000028568271 563070037 /nfs/dbraw/zinc/07/00/37/563070037.db2.gz KSKXCLMAVSEKHS-UHFFFAOYSA-N 1 0 483.520 5.013 1 10 JKCFRO CC(C)(C)[NH2+]Cc1c(O)cc(-c2ccc(Cl)cc2)cc1Nc1ccnc2cc(Cl)ccc21 ZINC000028603954 563071459 /nfs/dbraw/zinc/07/14/59/563071459.db2.gz KRDCCDQVCAMJFQ-UHFFFAOYSA-N 1 0 466.412 7.546 1 10 JKCFRO Cc1nnc(-c2ccc(C)c(-c3ccc(C(=O)Nc4cccc(N5CC[NH+](C)CC5)c4)cc3)c2)o1 ZINC000029131395 563097172 /nfs/dbraw/zinc/09/71/72/563097172.db2.gz MKSXAEYEPZJNDW-UHFFFAOYSA-N 1 0 467.573 5.025 1 10 JKCFRO CN1CC[NH+](CCCCC2(C)COC(c3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)OC2)CC1 ZINC000029216672 563098651 /nfs/dbraw/zinc/09/86/51/563098651.db2.gz HFXJICTTWKMXRY-UHFFFAOYSA-N 1 0 474.649 5.213 1 10 JKCFRO CC(C)c1cccc(C(C)C)c1NC(=O)NC[C@@H](Cc1ccccc1)[NH2+]Cc1ccccc1O ZINC000029483915 563105487 /nfs/dbraw/zinc/10/54/87/563105487.db2.gz FIAQNKRHOLWVFD-XMMPIXPASA-N 1 0 459.634 6.162 1 10 JKCFRO CCn1c(=O)c(=CC=C2C=CC=CN2CC)sc1=Cc1sc2ccc3ccccc3c2[n+]1CC ZINC000036447437 563130258 /nfs/dbraw/zinc/13/02/58/563130258.db2.gz UIVAEKICXHDHTO-OCQVVQNISA-N 1 0 486.686 6.491 1 10 JKCFRO O=C(C[NH2+]Cc1ccccc1)N[C@@H](c1ccccc1Cl)c1cc(Cl)c2cccnc2c1O ZINC000040404297 563139898 /nfs/dbraw/zinc/13/98/98/563139898.db2.gz UCPKPRVNGGFKLI-QHCPKHFHSA-N 1 0 466.368 5.243 1 10 JKCFRO CN(C)c1ccc(C[N@@H+]2CC[C@H](CNC(=O)c3cc(-c4ccccc4Cl)cs3)C2)cc1 ZINC000045193337 563176608 /nfs/dbraw/zinc/17/66/08/563176608.db2.gz MUTDFYARUANMCX-LJQANCHMSA-N 1 0 454.039 5.386 1 10 JKCFRO CC[N@H+](CCNC(=O)Nc1ccccc1)Cc1cc(Nc2ccnc3cc(Cl)ccc32)ccc1O ZINC000045300481 563185582 /nfs/dbraw/zinc/18/55/82/563185582.db2.gz KXCAIPNSWURICF-UHFFFAOYSA-N 1 0 490.007 5.981 1 10 JKCFRO CCN1c2ccc(OC)cc2C=C/C1=C\c1sc2ccc(-c3ccccc3)cc2[n+]1CCO ZINC000045301507 563185770 /nfs/dbraw/zinc/18/57/70/563185770.db2.gz QISRTSHAGWMLOA-UHFFFAOYSA-N 1 0 455.603 5.751 1 10 JKCFRO CCCCCCNc1ccc(Nc2c3ccc(N(C)C)cc3[nH+]c3cc(N(C)C)ccc32)cc1 ZINC000053151290 563205113 /nfs/dbraw/zinc/20/51/13/563205113.db2.gz ZMVOIGMLNLUEQT-UHFFFAOYSA-N 1 0 455.650 7.256 1 10 JKCFRO