smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000012498342 523838881 /nfs/dbraw/zinc/83/88/81/523838881.db2.gz GRSNZIXTAIBHDL-JLMYGFKKSA-N 1 2 498.535 3.328 1 0 JGAFLO COc1ccc(OC)c(S(=O)(=O)Nc2ccc3c(c2)nc(Cc2ccc(C(N)=[NH2+])cc2)n3C)c1 ZINC000013473162 562966144 /nfs/dbraw/zinc/96/61/44/562966144.db2.gz HOJPBPGEDSEDDL-UHFFFAOYSA-N 1 2 479.562 3.266 1 0 JGAFLO O=C(CCCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013725910 562984763 /nfs/dbraw/zinc/98/47/63/562984763.db2.gz QFDCJXWKVLYHPR-UHFFFAOYSA-N 1 2 459.550 3.298 1 0 JGAFLO CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OC(C)(C)C ZINC000013832567 562999737 /nfs/dbraw/zinc/99/97/37/562999737.db2.gz CHOIYCQZDIPLGJ-IRFCIJBXSA-N 1 2 464.607 3.031 1 0 JGAFLO CCCC(=O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OC(C)(C)C ZINC000013832567 562999738 /nfs/dbraw/zinc/99/97/38/562999738.db2.gz CHOIYCQZDIPLGJ-IRFCIJBXSA-N 1 2 464.607 3.031 1 0 JGAFLO CCOC(=O)c1cc(CCn2c[nH+]c3c2NC=NC[C@@H]3O)c2c(c1Br)CCCC2 ZINC000013861948 563002659 /nfs/dbraw/zinc/00/26/59/563002659.db2.gz IRTXPOVWLLEEFL-KRWDZBQOSA-N 1 2 461.360 3.431 1 0 JGAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)N[C@H]4CCCc5ccccc54)CC3)ccc2s1 ZINC000022932434 563018547 /nfs/dbraw/zinc/01/85/47/563018547.db2.gz OUFHJIALJMVNNT-QPPBQGQZSA-N 1 2 494.661 3.156 1 0 JGAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)N[C@@H]4CCCc5ccccc54)CC3)ccc2s1 ZINC000022932431 563018553 /nfs/dbraw/zinc/01/85/53/563018553.db2.gz OUFHJIALJMVNNT-ZJSXRUAMSA-N 1 2 494.661 3.156 1 0 JGAFLO COc1cccc(C(=O)N2CCC[C@@H](c3nc(SCC[NH+]4CCOCC4)ncc3C)C2)c1 ZINC000023129793 563019967 /nfs/dbraw/zinc/01/99/67/563019967.db2.gz DFMAKBLTLXDUAQ-HXUWFJFHSA-N 1 2 456.612 3.238 1 0 JGAFLO Cn1nc(C(=O)N2CCc3ccccc3C2)c2c1CC[C@@H](N1CC[NH+](Cc3cccc(F)c3)CC1)C2 ZINC000023339679 563020131 /nfs/dbraw/zinc/02/01/31/563020131.db2.gz UNAJQEQPTSACIP-RUZDIDTESA-N 1 2 487.623 3.433 1 0 JGAFLO O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](Cc2ccc(F)cc2)CC1 ZINC000026648017 563031937 /nfs/dbraw/zinc/03/19/37/563031937.db2.gz XEBFRAHAFJFESB-UHFFFAOYSA-N 1 2 463.513 3.047 1 0 JGAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C=C/c4ccc(F)cc4)CC3)[C@@H]1CO2 ZINC000026741131 563034642 /nfs/dbraw/zinc/03/46/42/563034642.db2.gz CVKQUGPVDVFRAT-SKBIIQSFSA-N 1 2 467.541 3.285 1 0 JGAFLO CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)[nH+]c3COCc3cccnc3)cc2)cc1 ZINC000028571986 563071187 /nfs/dbraw/zinc/07/11/87/563071187.db2.gz LDMGQTMXBXGVDJ-UHFFFAOYSA-N 1 2 490.589 3.435 1 0 JGAFLO Cn1c2ccccc2c2c1c(=O)n(CC[NH+]1CCN(c3ccc(Cl)c(Cl)c3)CC1)c(=O)n2C ZINC000028604173 563071581 /nfs/dbraw/zinc/07/15/81/563071581.db2.gz ZOJCSVHWXFCTBG-UHFFFAOYSA-N 1 2 486.403 3.321 1 0 JGAFLO COc1cc2c(cc1OC)C1=NO[C@H](C[NH+]3CCN(C/C=C/c4ccc(F)cc4)CC3)[C@H]1CO2 ZINC000028654963 563074348 /nfs/dbraw/zinc/07/43/48/563074348.db2.gz CVKQUGPVDVFRAT-HZXUXJRGSA-N 1 2 467.541 3.285 1 0 JGAFLO Cn1nc(C(C)(C)C)cc1NC(=O)C(=O)c1ccc(OCC[NH+]2CCOCC2)c2ccccc12 ZINC000029126182 563095107 /nfs/dbraw/zinc/09/51/07/563095107.db2.gz ONQABYHFFGWLSD-UHFFFAOYSA-N 1 2 464.566 3.403 1 0 JGAFLO COC(=O)[C@@H]([NH3+])Cc1cn(CCOc2ccc(C=C3SC(=O)NC3=O)cc2)c2ccccc12 ZINC000029393276 563101996 /nfs/dbraw/zinc/10/19/96/563101996.db2.gz ISTTWSMJSBCJEN-VFAFIFLJSA-N 1 2 465.531 3.087 1 0 JGAFLO COc1ccccc1N1CC[NH+](CCn2c(=O)c3c(-c4ccccc4)csc3n(C)c2=O)CC1 ZINC000034014526 563111768 /nfs/dbraw/zinc/11/17/68/563111768.db2.gz BEJGRQHTUSMJBJ-UHFFFAOYSA-N 1 2 476.602 3.260 1 0 JGAFLO COc1ccc(-c2cnc3nc(N)nc(N4CC[NH+](Cc5ccccc5F)CC4)c3n2)cc1OC ZINC000034587134 563113796 /nfs/dbraw/zinc/11/37/96/563113796.db2.gz LKFOASGDOSYBKN-UHFFFAOYSA-N 1 2 475.528 3.148 1 0 JGAFLO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(-c3ccc4c(c3)OCO4)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000036386444 563128657 /nfs/dbraw/zinc/12/86/57/563128657.db2.gz GGBWCUFGXBKEIL-DOUCHOMGSA-N 1 2 498.535 3.112 3 0 JGAFLO COC(=O)[C@]1(CC(C)C)[NH2+][C@H](c2ccc(-c3ccc(F)cc3)c(OC)c2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000036386435 563128676 /nfs/dbraw/zinc/12/86/76/563128676.db2.gz XDEDQXHOUOLPOU-PIXQIBFHSA-N 1 2 468.525 3.335 3 0 JGAFLO COc1ccc([C@@H]2CC(=O)[C@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000040406812 563140294 /nfs/dbraw/zinc/14/02/94/563140294.db2.gz XVFSJTAUHZXSRW-SZJUTTIESA-N 1 2 465.594 3.171 1 0 JGAFLO O=C(N[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1C[NH+]1CCOCC1 ZINC000040563713 563145278 /nfs/dbraw/zinc/14/52/78/563145278.db2.gz NBCFKFUKUXVZQS-RUZDIDTESA-N 1 2 454.530 3.064 1 0 JGAFLO C[C@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 ZINC000045356806 563192518 /nfs/dbraw/zinc/19/25/18/563192518.db2.gz OWDPXHBMBWIJAY-OAQYLSRUSA-N 1 2 467.577 3.270 1 0 JGAFLO C[C@@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000045364138 563192828 /nfs/dbraw/zinc/19/28/28/563192828.db2.gz QQRCJDXNQUJDOJ-NRFANRHFSA-N 1 2 467.577 3.270 1 0 JGAFLO CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N(C)CC[NH+]1CCN(c2ncccn2)CC1 ZINC000045369923 563193595 /nfs/dbraw/zinc/19/35/95/563193595.db2.gz RKOSFCMEPGMAEW-UHFFFAOYSA-N 1 2 452.534 3.117 1 0 JGAFLO COc1cc(C=C2NC(=NCCO)N([C@H](C)c3ccc(F)cc3)C2=O)ccc1-n1c[nH+]c(C)c1 ZINC000058591792 563208178 /nfs/dbraw/zinc/20/81/78/563208178.db2.gz IUKNHXHAYIPWCO-CTPANLQCSA-N 1 2 463.513 3.211 1 0 JGAFLO OC[C@@H]1C[N@H+](Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c2ncnc3NC2CC2)O1 ZINC000061903046 563210014 /nfs/dbraw/zinc/21/00/14/563210014.db2.gz CKZJCJNCRINYHZ-XZOQPEGZSA-N 1 2 456.550 3.460 3 0 JGAFLO OC[C@@H]1C[N@@H+](Cc2ccc(-c3ccccc3)cc2)C[C@H](n2cnc3c2ncnc3NC2CC2)O1 ZINC000061903046 563210015 /nfs/dbraw/zinc/21/00/15/563210015.db2.gz CKZJCJNCRINYHZ-XZOQPEGZSA-N 1 2 456.550 3.460 3 0 JGAFLO COc1ccccc1N1CC[NH+](CCn2c(=O)[nH]c3scc(-c4ccccc4)c3c2=O)CC1 ZINC000001487800 562920252 /nfs/dbraw/zinc/92/02/52/562920252.db2.gz HLVQBOYEHQRWHG-UHFFFAOYSA-N 1 2 462.575 3.249 1 0 in-vivo JGAFLO COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(c3cccc[nH+]3)CC1)[C@H](c1cccs1)N(C)C2=O ZINC000004034577 562931942 /nfs/dbraw/zinc/93/19/42/562931942.db2.gz BOQOLSYFGOITFG-ZEQRLZLVSA-N 1 2 492.601 3.420 3 0 JGAFLO COc1cccc2c(C(=O)N[C@@H](c3ccccc3)c3ccccn3)nn(CC[NH+]3CCOCC3)c21 ZINC000013519837 562970737 /nfs/dbraw/zinc/97/07/37/562970737.db2.gz LFFHJYBWSPYGOB-DEOSSOPVSA-N 1 2 471.561 3.292 1 0 JGAFLO CCN(c1[nH+]cccc1COC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013801195 562994146 /nfs/dbraw/zinc/99/41/46/562994146.db2.gz CACRBZIDSIEGGV-UHFFFAOYSA-N 1 2 485.610 3.212 1 0 JGAFLO COc1ccc(C)cc1S(=O)(=O)Oc1cccc(OCCc2ccc(C(N)=[NH2+])c(O)c2)c1 ZINC000013864360 563003935 /nfs/dbraw/zinc/00/39/35/563003935.db2.gz IKLXDEWOQLCYRB-UHFFFAOYSA-N 1 2 456.520 3.382 1 0 JGAFLO CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(C[NH+]2CCOCC2)c1 ZINC000014974828 563010154 /nfs/dbraw/zinc/01/01/54/563010154.db2.gz VKCVWIQVZOTIMF-UHFFFAOYSA-N 1 2 456.930 3.390 1 0 JGAFLO C[NH+]1CCN(C(=O)c2cnn(-c3ccccc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000020575584 563016231 /nfs/dbraw/zinc/01/62/31/563016231.db2.gz SSEJTBBIOCEFGI-UHFFFAOYSA-N 1 2 453.587 3.374 1 0 JGAFLO O=C1N(CCO)CCN1CC[NH+]1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000022940762 563019630 /nfs/dbraw/zinc/01/96/30/563019630.db2.gz YIZGWMMUCQTBCT-UKILVPOCSA-N 1 2 487.019 3.403 1 0 JGAFLO NC(=O)N1CCC[C@H](CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027989925 563053914 /nfs/dbraw/zinc/05/39/14/563053914.db2.gz ZFMMYZMTTNRMCF-IQGLISFBSA-N 1 2 482.028 3.248 1 0 JGAFLO CC(=O)N1CCC[C@@H](C(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028005399 563054490 /nfs/dbraw/zinc/05/44/90/563054490.db2.gz XIXHYXVYAJENTI-BWKNWUBXSA-N 1 2 467.013 3.326 1 0 JGAFLO CC(=O)N1CCC[C@H](C(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028005403 563054526 /nfs/dbraw/zinc/05/45/26/563054526.db2.gz XIXHYXVYAJENTI-OFVILXPXSA-N 1 2 467.013 3.326 1 0 JGAFLO COc1cc2c(c(OC)c1OC(=O)C[NH+](C)C)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2 ZINC000028339534 563060311 /nfs/dbraw/zinc/06/03/11/563060311.db2.gz YAIQQNSPNATXDZ-SFHVURJKSA-N 1 2 486.590 3.043 1 0 JGAFLO CCN([C@@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)c[nH+]2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816006 563079404 /nfs/dbraw/zinc/07/94/04/563079404.db2.gz IBJLZYJYUAAMNF-XMMPIXPASA-N 1 2 490.633 3.463 1 0 JGAFLO Cn1c[nH+]c(CN2C[C@H](NS(=O)(=O)c3ccccn3)Cc3cc(-c4ccccc4)ccc32)c1 ZINC000028816045 563079451 /nfs/dbraw/zinc/07/94/51/563079451.db2.gz VYONCLFZDIJACR-JOCHJYFZSA-N 1 2 459.575 3.392 1 0 JGAFLO C[C@@H]1CCC[C@@H](COC(=O)NCCCn2cc[nH+]c2)N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000028816466 563079572 /nfs/dbraw/zinc/07/95/72/563079572.db2.gz RCOHZBMIMMGVAW-AEFFLSMTSA-N 1 2 454.980 3.285 1 0 JGAFLO COc1ccc(C[C@@H](CO)Nc2cc[nH]c(=O)c2-c2nc3cc(-n4cc[nH+]c4)cc(C)c3[nH]2)cc1 ZINC000028893686 563085401 /nfs/dbraw/zinc/08/54/01/563085401.db2.gz YMNYMZKUEWAODC-SFHVURJKSA-N 1 2 470.533 3.436 1 0 JGAFLO O=C(C[N@@H+]1CC[C@H](NC(=O)c2ccccc2)C1)N[C@@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1 ZINC000029397160 563102336 /nfs/dbraw/zinc/10/23/36/563102336.db2.gz MPEMKOPWGHCHBU-DOEKTCAHSA-N 1 2 486.591 3.482 1 0 JGAFLO O=C(C[N@H+]1CC[C@H](NC(=O)c2ccccc2)C1)N[C@@H]1CCc2cc(F)ccc2[C@@H]1Cc1cccnc1 ZINC000029397160 563102338 /nfs/dbraw/zinc/10/23/38/563102338.db2.gz MPEMKOPWGHCHBU-DOEKTCAHSA-N 1 2 486.591 3.482 1 0 JGAFLO O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@H+]3CC2CC2)[C@H]1O5)c1cnc2ccccc2c1 ZINC000040428768 563143208 /nfs/dbraw/zinc/14/32/08/563143208.db2.gz JPHBARUGZJTJNG-ZHRQHTTBSA-N 1 2 497.595 3.303 1 0 JGAFLO O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[N@@H+]3CC2CC2)[C@H]1O5)c1cnc2ccccc2c1 ZINC000040428768 563143209 /nfs/dbraw/zinc/14/32/09/563143209.db2.gz JPHBARUGZJTJNG-ZHRQHTTBSA-N 1 2 497.595 3.303 1 0 JGAFLO COc1ccccc1N1CC[NH+](CCNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1 ZINC000040918318 563156242 /nfs/dbraw/zinc/15/62/42/563156242.db2.gz GHNFSMCNEOEJIH-JIKPSSBFSA-N 1 2 494.680 3.141 1 0 in-vitro JGAFLO NC(=O)c1ccc2c(c1)[nH+]c(Nc1ccc(S(N)(=O)=O)cc1)n2Cc1nc2ccccc2s1 ZINC000043073095 563166412 /nfs/dbraw/zinc/16/64/12/563166412.db2.gz VYOKOGRCLPRBRJ-UHFFFAOYSA-N 1 2 478.559 3.184 1 0 JGAFLO Cn1cc(C2=C(c3cn(CCCn4cc[nH+]c4)c4ccccc34)C(=O)NC2=O)c2ncccc21 ZINC000043077198 563166792 /nfs/dbraw/zinc/16/67/92/563166792.db2.gz XXXXOJPDIPZSRD-UHFFFAOYSA-N 1 2 450.502 3.382 1 0 JGAFLO COc1ccc2c(c1)c(C1=C(n3ccc4ncccc43)C(=O)NC1=O)cn2CCCn1cc[nH+]c1 ZINC000043079859 563166999 /nfs/dbraw/zinc/16/69/99/563166999.db2.gz PYHDPTGVFANSRA-UHFFFAOYSA-N 1 2 466.501 3.311 1 0 JGAFLO COc1ccccc1N1CC[NH+](CCn2c(=O)[nH]c3sc(-c4ccccc4)cc3c2=O)CC1 ZINC000000602407 562918557 /nfs/dbraw/zinc/91/85/57/562918557.db2.gz YCSBRVKGUOPSQB-UHFFFAOYSA-N 1 2 462.575 3.249 1 0 JGAFLO O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)C4CC[NH+](Cc5ccc(F)cc5)CC4)cc3cc-2[nH]1 ZINC000003783581 562927879 /nfs/dbraw/zinc/92/78/79/562927879.db2.gz PWUPCUNTZWNFBS-UHFFFAOYSA-N 1 2 498.580 3.392 1 0 JGAFLO O=C(NCCc1c[nH+]c[nH]1)[C@@H](Cc1cccc2ccccc21)NC(=O)C1Cc2ccccc2C1 ZINC000013586990 562976885 /nfs/dbraw/zinc/97/68/85/562976885.db2.gz SCTKIRVLFRCMEU-AREMUKBSSA-N 1 2 452.558 3.364 1 0 JGAFLO O=C(NCCc1c[nH]c[nH+]1)[C@@H](Cc1cccc2ccccc21)NC(=O)C1Cc2ccccc2C1 ZINC000013586990 562976886 /nfs/dbraw/zinc/97/68/86/562976886.db2.gz SCTKIRVLFRCMEU-AREMUKBSSA-N 1 2 452.558 3.364 1 0 JGAFLO CCC(=O)c1c(-c2ccccc2)nn(C)c(=O)c1NCC[NH+]1CCN(c2ccccc2OC)CC1 ZINC000013863381 563003365 /nfs/dbraw/zinc/00/33/65/563003365.db2.gz WWXDGSCJMHTQQR-UHFFFAOYSA-N 1 2 475.593 3.283 1 0 JGAFLO O[C@H](CSc1ncnc2[nH]cnc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022442947 563016939 /nfs/dbraw/zinc/01/69/39/563016939.db2.gz OOJSHQPKZJMOHL-NRFANRHFSA-N 1 2 460.607 3.213 1 0 JGAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1 ZINC000022453394 563017064 /nfs/dbraw/zinc/01/70/64/563017064.db2.gz YZXYDKIBYWKPNU-HXUWFJFHSA-N 1 2 468.623 3.218 1 0 JGAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(Cc4cnc5ccccc5c4)CC3)[C@H]1CO2 ZINC000026644023 563031658 /nfs/dbraw/zinc/03/16/58/563031658.db2.gz SWMRFMZFBGUQMK-RLWLMLJZSA-N 1 2 474.561 3.181 1 0 JGAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C=C/c4ccccc4F)CC3)[C@@H]1CO2 ZINC000026735504 563034439 /nfs/dbraw/zinc/03/44/39/563034439.db2.gz LEHLBTBBMZYRBK-UABDMCKPSA-N 1 2 467.541 3.285 1 0 JGAFLO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](C/C=C/c4ccccc4F)CC3)[C@@H]1CO2 ZINC000026735504 563034440 /nfs/dbraw/zinc/03/44/40/563034440.db2.gz LEHLBTBBMZYRBK-UABDMCKPSA-N 1 2 467.541 3.285 1 0 JGAFLO CC(=O)N1CCCC[C@H]1C(=O)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027992338 563054005 /nfs/dbraw/zinc/05/40/05/563054005.db2.gz BWQYCUPCQXPEBS-UKILVPOCSA-N 1 2 467.013 3.468 1 0 JGAFLO NC(=O)N1CCC(CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027993466 563054131 /nfs/dbraw/zinc/05/41/31/563054131.db2.gz GKZBFLPYHBVNAH-VWLOTQADSA-N 1 2 482.028 3.248 1 0 JGAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948625 563086626 /nfs/dbraw/zinc/08/66/26/563086626.db2.gz LFQOOGATGPTOMY-HZPDHXFCSA-N 1 2 457.987 3.347 1 0 JGAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3CCC[C@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948625 563086627 /nfs/dbraw/zinc/08/66/27/563086627.db2.gz LFQOOGATGPTOMY-HZPDHXFCSA-N 1 2 457.987 3.347 1 0 JGAFLO Nc1ccccc1NC(=O)c1ccc(CNc2nc(N3Cc4ccccc4C3)nc(N)[nH+]2)cc1 ZINC000029127775 563095882 /nfs/dbraw/zinc/09/58/82/563095882.db2.gz AVXOGOQOFUDWQN-UHFFFAOYSA-N 1 2 452.522 3.421 1 0 JGAFLO Nc1ccccc1NC(=O)c1ccc(CNc2nc(N)[nH+]c(N3Cc4ccccc4C3)n2)cc1 ZINC000029127775 563095884 /nfs/dbraw/zinc/09/58/84/563095884.db2.gz AVXOGOQOFUDWQN-UHFFFAOYSA-N 1 2 452.522 3.421 1 0 JGAFLO Nc1ccccc1NC(=O)c1ccc(CNc2nc(N)nc(N3Cc4ccccc4C3)[nH+]2)cc1 ZINC000029127775 563095885 /nfs/dbraw/zinc/09/58/85/563095885.db2.gz AVXOGOQOFUDWQN-UHFFFAOYSA-N 1 2 452.522 3.421 1 0 JGAFLO COC(=O)[C@H]([NH3+])Cc1cn(CCOc2ccc(C=C3SC(=O)NC3=O)cc2)c2ccccc12 ZINC000029393279 563101935 /nfs/dbraw/zinc/10/19/35/563101935.db2.gz ISTTWSMJSBCJEN-GFIJVFARSA-N 1 2 465.531 3.087 1 0 JGAFLO CC(C)C[C@H]1Nc2[nH+]cnc(N3CCOCC3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000036382440 563128068 /nfs/dbraw/zinc/12/80/68/563128068.db2.gz KXMAEZAJIVEYAM-QGZVFWFLSA-N 1 2 460.376 3.449 3 0 JGAFLO O[C@@](Cn1cncn1)(C[NH+]1CCN(Cc2ccc(Br)cc2)CC1)c1ccc(F)cc1F ZINC000040564374 563145390 /nfs/dbraw/zinc/14/53/90/563145390.db2.gz BRECEMURHBZSLC-JOCHJYFZSA-N 1 2 492.368 3.024 1 0 JGAFLO Cn1cc[nH+]c1-c1ccc(NC(=O)N2CCC3(CN(S(C)(=O)=O)c4ccccc43)CC2)cc1 ZINC000045288004 563184353 /nfs/dbraw/zinc/18/43/53/563184353.db2.gz ZXEDSFZDQFVJKL-UHFFFAOYSA-N 1 2 465.579 3.432 1 0 JGAFLO CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3OCC)CC2)sc2c1CC[N@H+](C)C2 ZINC000049048661 563199730 /nfs/dbraw/zinc/19/97/30/563199730.db2.gz TVFRNMRMHDBNRK-UHFFFAOYSA-N 1 2 486.638 3.072 1 0 JGAFLO CCOC(=O)c1c(NC(=O)CN2CCN(c3ccccc3OCC)CC2)sc2c1CC[N@@H+](C)C2 ZINC000049048661 563199732 /nfs/dbraw/zinc/19/97/32/563199732.db2.gz TVFRNMRMHDBNRK-UHFFFAOYSA-N 1 2 486.638 3.072 1 0 JGAFLO Cc1cc2c(c(-c3cccc(F)c3)nnc2NCCC[NH+]2CCN(C(=O)c3ncccn3)CC2)n1C ZINC000049072621 563201458 /nfs/dbraw/zinc/20/14/58/563201458.db2.gz KIFXGVGGCLPCLB-UHFFFAOYSA-N 1 2 488.571 3.133 1 0 JGAFLO COc1cc(C=C2NC(=NCCO)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1c[nH+]c(C)c1 ZINC000058583476 563207933 /nfs/dbraw/zinc/20/79/33/563207933.db2.gz IUKNHXHAYIPWCO-WCEBZYJUSA-N 1 2 463.513 3.211 1 0 JGAFLO COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2[N@@H+]1Cc1ccccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000059722017 563209129 /nfs/dbraw/zinc/20/91/29/563209129.db2.gz AIGBXSUULPYTPZ-TZEULACYSA-N 1 2 459.564 3.040 3 0 JGAFLO COC(=O)[C@@H]1C[C@@H]2CC[C@@H](O)C[C@@H]2[N@H+]1Cc1ccccc1OS(=O)(=O)c1ccc(C)cc1 ZINC000059722017 563209130 /nfs/dbraw/zinc/20/91/30/563209130.db2.gz AIGBXSUULPYTPZ-TZEULACYSA-N 1 2 459.564 3.040 3 0 JGAFLO C[C@@H]1C[N@H+](CC2(c3cccnc3)CC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000145619086 581094917 /nfs/dbraw/zinc/09/49/17/581094917.db2.gz YYJQXYCFCBXRDT-DYESRHJHSA-N 1 2 483.556 3.278 1 0 JGAFLO C[C@@H]1C[N@@H+](CC2(c3cccnc3)CC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000145619086 581094918 /nfs/dbraw/zinc/09/49/18/581094918.db2.gz YYJQXYCFCBXRDT-DYESRHJHSA-N 1 2 483.556 3.278 1 0 JGAFLO CCOC(=O)C1=CC(=CCn2cc[nH+]c2)c2c(cc3c(c2OC)[C@H]2CCC[C@@](C)(O)[C@H]2O3)O1 ZINC000085595004 291495226 /nfs/dbraw/zinc/49/52/26/291495226.db2.gz HGMCTVZVFXDCGP-CJUKKKCBSA-O 1 2 453.515 3.013 1 0 biogenic,in-vitro JGAFLO CCOC(=O)Cc1csc(NC(=O)CSc2[nH+]cnc3c2cnn3-c2ccc(OC)cc2)n1 ZINC000004388391 562933188 /nfs/dbraw/zinc/93/31/88/562933188.db2.gz HGIOHVCLLQYRJR-UHFFFAOYSA-N 1 2 484.563 3.117 3 0 JGAFLO COC(=O)c1c2c(sc1S(=O)(=O)N1CCCN(C)CC1)C[N@@H+](C[C@@H](C)c1ccccc1)CC2 ZINC000012052569 562958966 /nfs/dbraw/zinc/95/89/66/562958966.db2.gz AWYNYLVBVRFPED-GOSISDBHSA-N 1 2 491.679 3.023 1 0 JGAFLO COC(=O)c1c2c(sc1S(=O)(=O)N1CCCN(C)CC1)C[N@H+](C[C@@H](C)c1ccccc1)CC2 ZINC000012052569 562958967 /nfs/dbraw/zinc/95/89/67/562958967.db2.gz AWYNYLVBVRFPED-GOSISDBHSA-N 1 2 491.679 3.023 1 0 JGAFLO COC(=O)c1c(C(=O)N2CC[NH+](CCO)CC2)cc2cc(OC)c(OC)cc2c1-c1cccs1 ZINC000013796710 562993242 /nfs/dbraw/zinc/99/32/42/562993242.db2.gz DYKSJWIXKOGDAF-UHFFFAOYSA-N 1 2 484.574 3.122 1 0 JGAFLO Nc1nc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)nc(NC2Cc3ccccc3C2)[nH+]1 ZINC000013800853 562993943 /nfs/dbraw/zinc/99/39/43/562993943.db2.gz ZLGMLXUNZJUGAG-UHFFFAOYSA-N 1 2 496.619 3.090 1 0 JGAFLO Nc1nc(NC2Cc3ccccc3C2)nc(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)[nH+]1 ZINC000013800853 562993945 /nfs/dbraw/zinc/99/39/45/562993945.db2.gz ZLGMLXUNZJUGAG-UHFFFAOYSA-N 1 2 496.619 3.090 1 0 JGAFLO Nc1nc(NC2Cc3ccccc3C2)[nH+]c(N2CCC(C(=O)NCCc3c[nH]c4ccccc34)CC2)n1 ZINC000013800853 562993947 /nfs/dbraw/zinc/99/39/47/562993947.db2.gz ZLGMLXUNZJUGAG-UHFFFAOYSA-N 1 2 496.619 3.090 1 0 JGAFLO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](C/C(C)=C/c4ccco4)CC3)[C@@H]1CO2 ZINC000026730711 563034152 /nfs/dbraw/zinc/03/41/52/563034152.db2.gz KSQAWHREGPMSBF-FJEUJEQTSA-N 1 2 453.539 3.129 1 0 JGAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C(C)=C/c4ccco4)CC3)[C@@H]1CO2 ZINC000026730711 563034153 /nfs/dbraw/zinc/03/41/53/563034153.db2.gz KSQAWHREGPMSBF-FJEUJEQTSA-N 1 2 453.539 3.129 1 0 JGAFLO COc1cc2c(cc1OC)C1=NO[C@H](C[NH+]3CCN(C/C=C/c4ccc(F)cc4)CC3)[C@@H]1CO2 ZINC000028654965 563074295 /nfs/dbraw/zinc/07/42/95/563074295.db2.gz CVKQUGPVDVFRAT-GXSXDHCHSA-N 1 2 467.541 3.285 1 0 JGAFLO O=C(C[N@@H+]1CC[C@H](NC(=O)c2ccccc2)C1)N[C@@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1 ZINC000029397157 563102331 /nfs/dbraw/zinc/10/23/31/563102331.db2.gz MPEMKOPWGHCHBU-WYMJOSIYSA-N 1 2 486.591 3.482 1 0 JGAFLO O=C(C[N@H+]1CC[C@H](NC(=O)c2ccccc2)C1)N[C@@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1 ZINC000029397157 563102333 /nfs/dbraw/zinc/10/23/33/563102333.db2.gz MPEMKOPWGHCHBU-WYMJOSIYSA-N 1 2 486.591 3.482 1 0 JGAFLO CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N(C)C)c1ccc(C)[nH+]c1C ZINC000035802577 563120345 /nfs/dbraw/zinc/12/03/45/563120345.db2.gz UIIUMNNEEKULOE-TWJOJJKGSA-N 1 2 490.648 3.375 1 0 JGAFLO CC1(C)CCc2c(c3c(nc2N2CCOCC2)sc2c3ncnc2NCC[NH+]2CCOCC2)C1 ZINC000035985450 563121709 /nfs/dbraw/zinc/12/17/09/563121709.db2.gz YWYBNQHTZBGHTD-UHFFFAOYSA-N 1 2 482.654 3.335 1 0 JGAFLO COCCS(=O)(=O)N1CCN(c2ccc(Nc3nccc(-c4c[nH+]c(C)n4C(C)C)n3)cc2)CC1 ZINC000040406717 563140193 /nfs/dbraw/zinc/14/01/93/563140193.db2.gz PBZUWKJLMGWBDP-UHFFFAOYSA-N 1 2 499.641 3.071 1 0 JGAFLO Cc1[nH+]cc(-c2ccnc(Nc3ccc(S(=O)(=O)CCCN4CCOCC4)cc3)n2)n1C(C)C ZINC000040848502 563149719 /nfs/dbraw/zinc/14/97/19/563149719.db2.gz XIXCDPUONOFFOT-UHFFFAOYSA-N 1 2 484.626 3.469 1 0 JGAFLO COc1ccc([C@@H]2[C@@H](C)C(=O)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000040918230 563156200 /nfs/dbraw/zinc/15/62/00/563156200.db2.gz WBOYEBSUYQSLEW-WMRGTZNCSA-N 1 2 479.621 3.417 1 0 JGAFLO COc1ccc(Cn2c(=O)c(NCC[NH+]3CCOCC3)nc3ccc(-c4ccc(F)cc4)nc32)cc1 ZINC000043021347 563165062 /nfs/dbraw/zinc/16/50/62/563165062.db2.gz FNHUFWBCAUYKDS-UHFFFAOYSA-N 1 2 489.551 3.399 1 0 JGAFLO O=C(NCC[NH+]1CCOCC1)c1ccc(N2CCC(Oc3ccc4ccccc4c3)CC2)nc1 ZINC000045228577 563180381 /nfs/dbraw/zinc/18/03/81/563180381.db2.gz TVAQNVZPCPBXSZ-UHFFFAOYSA-N 1 2 460.578 3.345 1 0 JGAFLO C[C@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3)nn(C)c2s1 ZINC000045357296 563192586 /nfs/dbraw/zinc/19/25/86/563192586.db2.gz WMLCUAJFETWDAU-QGZVFWFLSA-N 1 2 461.595 3.032 1 0 JGAFLO Fc1ccc(Cn2nnnc2C[NH+]2CCC(n3nnc4cc(C(F)(F)F)ccc43)CC2)cc1 ZINC000001380640 194113188 /nfs/dbraw/zinc/11/31/88/194113188.db2.gz OCWKIEOYSWZDLH-UHFFFAOYSA-N 1 2 460.439 3.461 3 0 JGAFLO COc1cccc2c(C(=O)N[C@H](c3ccccc3)c3ccccn3)nn(CC[NH+]3CCOCC3)c21 ZINC000013519842 562970688 /nfs/dbraw/zinc/97/06/88/562970688.db2.gz LFFHJYBWSPYGOB-XMMPIXPASA-N 1 2 471.561 3.292 1 0 JGAFLO CCO[C@H]1OC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)=C[C@@H](C(C)(C)C)[C@@H]1CCCO ZINC000013656875 562981918 /nfs/dbraw/zinc/98/19/18/562981918.db2.gz DGZXBTOGLUJSKF-UZINWLIJSA-N 1 2 488.625 3.387 3 0 JGAFLO CS(=O)(=O)Oc1ccccc1N1CC[NH+](CCN(C(=O)C2CCCCC2)c2ccccn2)CC1 ZINC000013804941 562995064 /nfs/dbraw/zinc/99/50/64/562995064.db2.gz BTCWHENRPOMLOB-UHFFFAOYSA-N 1 2 486.638 3.156 1 0 JGAFLO O=C(NCCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000013833408 563000496 /nfs/dbraw/zinc/00/04/96/563000496.db2.gz USXRHYYORCXRFN-UHFFFAOYSA-N 1 2 494.983 3.354 1 0 JGAFLO COCC[NH+]1CCN(C(=O)c2cnn(-c3nccc(-c4ccccc4F)n3)c2-c2ccco2)CC1 ZINC000019770252 563015179 /nfs/dbraw/zinc/01/51/79/563015179.db2.gz OPCAZXGDLWEUQD-UHFFFAOYSA-N 1 2 476.512 3.133 1 0 JGAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(Cc4cnc5ccccc5c4)CC3)[C@@H]1CO2 ZINC000022930641 563018310 /nfs/dbraw/zinc/01/83/10/563018310.db2.gz SWMRFMZFBGUQMK-LVXARBLLSA-N 1 2 474.561 3.181 1 0 JGAFLO O[C@@H](CSc1ncnc2[nH]cnc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022935756 563019029 /nfs/dbraw/zinc/01/90/29/563019029.db2.gz OOJSHQPKZJMOHL-OAQYLSRUSA-N 1 2 460.607 3.213 1 0 JGAFLO COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5[nH+]c(N)ccc5c4)C3=O)cc2c1 ZINC000026575263 563030391 /nfs/dbraw/zinc/03/03/91/563030391.db2.gz QTMHKYIZBVUMKD-QHCPKHFHSA-N 1 2 476.558 3.058 1 0 JGAFLO CO[C@@H]1CCC[C@H](C(=O)C[N@@H+]2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1 ZINC000027428979 563044164 /nfs/dbraw/zinc/04/41/64/563044164.db2.gz UHFGEKKRWIBCPB-GSPCLOLRSA-N 1 2 472.626 3.294 1 0 JGAFLO CO[C@@H]1CCC[C@H](C(=O)C[N@H+]2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)OC(C)(C)C)C1 ZINC000027428979 563044165 /nfs/dbraw/zinc/04/41/65/563044165.db2.gz UHFGEKKRWIBCPB-GSPCLOLRSA-N 1 2 472.626 3.294 1 0 JGAFLO CN([C@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)c[nH+]2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815996 563079408 /nfs/dbraw/zinc/07/94/08/563079408.db2.gz WSCFAGXSIPLBBY-QHCPKHFHSA-N 1 2 476.606 3.073 1 0 JGAFLO Cn1c[nH+]c(CN2C[C@@H](NS(=O)(=O)c3ccccn3)Cc3cc(-c4ccccc4)ccc32)c1 ZINC000028816043 563079483 /nfs/dbraw/zinc/07/94/83/563079483.db2.gz VYONCLFZDIJACR-QFIPXVFZSA-N 1 2 459.575 3.392 1 0 JGAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2sc(C[N@H+](C)C[C@H](O)c3cnccn3)cc21 ZINC000028822522 563081160 /nfs/dbraw/zinc/08/11/60/563081160.db2.gz MWCVTXKYFQJPGY-NRFANRHFSA-N 1 2 498.008 3.139 1 0 JGAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2sc(C[N@@H+](C)C[C@H](O)c3cnccn3)cc21 ZINC000028822522 563081162 /nfs/dbraw/zinc/08/11/62/563081162.db2.gz MWCVTXKYFQJPGY-NRFANRHFSA-N 1 2 498.008 3.139 1 0 JGAFLO COc1cccc(-n2c(=O)c3c(n(Cc4c(F)cccc4F)c2=O)C[N@@H+](Cc2ccncc2)CC3)c1 ZINC000028863523 563083464 /nfs/dbraw/zinc/08/34/64/563083464.db2.gz CMQULUBHHJNGBL-UHFFFAOYSA-N 1 2 490.510 3.288 1 0 JGAFLO COc1cccc(-n2c(=O)c3c(n(Cc4c(F)cccc4F)c2=O)C[N@H+](Cc2ccncc2)CC3)c1 ZINC000028863523 563083465 /nfs/dbraw/zinc/08/34/65/563083465.db2.gz CMQULUBHHJNGBL-UHFFFAOYSA-N 1 2 490.510 3.288 1 0 JGAFLO O=C(NCc1ccc[nH+]c1N1CCOCC1)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1 ZINC000034884201 563117289 /nfs/dbraw/zinc/11/72/89/563117289.db2.gz RNUQEWXMJUEUKA-UHFFFAOYSA-N 1 2 459.428 3.204 1 0 JGAFLO CC(C)C[C@@H]1Nc2[nH+]cnc(N3CCOCC3)c2N(Cc2ccc(Br)cc2)C1=O ZINC000036382441 563128016 /nfs/dbraw/zinc/12/80/16/563128016.db2.gz KXMAEZAJIVEYAM-KRWDZBQOSA-N 1 2 460.376 3.449 3 0 JGAFLO COc1cc(NC(=O)[C@@H]2CS[C@H](c3cc(OC)c(OC)c(OC)c3)[NH2+]2)cc(OC)c1OC ZINC000040861580 563150178 /nfs/dbraw/zinc/15/01/78/563150178.db2.gz CCFJIHWCSKIUOU-RCDICMHDSA-N 1 2 464.540 3.081 1 0 JGAFLO CCOC(=O)c1c(=O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1NCC[NH+]1CCOCC1 ZINC000040875141 563152102 /nfs/dbraw/zinc/15/21/02/563152102.db2.gz SXFXMFHBSARSOP-UHFFFAOYSA-N 1 2 480.590 3.278 1 0 JGAFLO COc1ccc([C@H]2[C@H](C)C(=O)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000040918229 563156161 /nfs/dbraw/zinc/15/61/61/563156161.db2.gz WBOYEBSUYQSLEW-LQBPYSJUSA-N 1 2 479.621 3.417 1 0 JGAFLO Cc1ccccc1-c1nn(C)c2sc(C(=O)N[C@H](C)C[NH+]3CCN(c4ncccn4)CC3)cc12 ZINC000045366844 563193185 /nfs/dbraw/zinc/19/31/85/563193185.db2.gz QLDDMPATPDYNRE-GOSISDBHSA-N 1 2 475.622 3.341 1 0 JGAFLO O=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@H+]1Cc1c(F)cccc1F)N1CCOCC1 ZINC000052596185 563204870 /nfs/dbraw/zinc/20/48/70/563204870.db2.gz VYFMRXLIQCBEPS-VFNWGFHPSA-N 1 2 458.534 3.435 1 0 JGAFLO O=C([C@@H]1C[C@@H](Sc2nc3ccccc3[nH]2)C[N@@H+]1Cc1c(F)cccc1F)N1CCOCC1 ZINC000052596185 563204871 /nfs/dbraw/zinc/20/48/71/563204871.db2.gz VYFMRXLIQCBEPS-VFNWGFHPSA-N 1 2 458.534 3.435 1 0 JGAFLO COC(=O)[C@H]1CCCCN1Cc1ccc2c(c1)C[N@@H+](Cc1cc3c(c(OC)c1)OCO3)CCO2 ZINC000055035912 563205989 /nfs/dbraw/zinc/20/59/89/563205989.db2.gz RAACWKVYYNBBOT-OAQYLSRUSA-N 1 2 468.550 3.346 1 0 JGAFLO COC(=O)[C@H]1CCCCN1Cc1ccc2c(c1)C[N@H+](Cc1cc3c(c(OC)c1)OCO3)CCO2 ZINC000055035912 563205990 /nfs/dbraw/zinc/20/59/90/563205990.db2.gz RAACWKVYYNBBOT-OAQYLSRUSA-N 1 2 468.550 3.346 1 0 JGAFLO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C(=O)c4ccc(Cl)cc4)[N@H+]4CCC[C@H]4[C@H]3C2=O)cc1 ZINC000020502667 521484889 /nfs/dbraw/zinc/48/48/89/521484889.db2.gz YVJLMBZWDDLOBM-DOIPELPJSA-N 1 2 466.921 3.352 1 0 JGAFLO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C(=O)c4ccc(Cl)cc4)[N@@H+]4CCC[C@H]4[C@H]3C2=O)cc1 ZINC000020502667 521484894 /nfs/dbraw/zinc/48/48/94/521484894.db2.gz YVJLMBZWDDLOBM-DOIPELPJSA-N 1 2 466.921 3.352 1 0 JGAFLO COC(=O)[C@@]1(Cc2ccccc2)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@@H]21 ZINC000012498348 523838055 /nfs/dbraw/zinc/83/80/55/523838055.db2.gz GRSNZIXTAIBHDL-RTAAPDIRSA-N 1 2 498.535 3.328 1 0 JGAFLO C/C=C(/C)C(=O)O[C@@H]1Cc2c(cc3oc(CO)cc(O)c-3c2=O)O[C@@]1(C)CCc1ccc(N)[nH+]c1 ZINC000085595289 560064018 /nfs/dbraw/zinc/06/40/18/560064018.db2.gz OSHPNEMNSMCNSV-YVLRJEBZSA-N 1 2 480.517 3.173 1 0 biogenic,in-vitro JGAFLO C/C=C(/C)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3cc2O[C@@]1(C)CCc1ccc(N)[nH+]c1 ZINC000085595289 560064020 /nfs/dbraw/zinc/06/40/20/560064020.db2.gz OSHPNEMNSMCNSV-YVLRJEBZSA-N 1 2 480.517 3.173 1 0 biogenic,in-vitro JGAFLO Nc1nc(NC[C@H]2CCC[N@@H+]2Cc2c(Cl)cncc2Cl)nc2nc(-c3ccco3)nn21 ZINC000013612542 562979642 /nfs/dbraw/zinc/97/96/42/562979642.db2.gz AOKIATHOELUTRB-LLVKDONJSA-N 1 2 460.329 3.140 1 0 JGAFLO Nc1nc(NC[C@H]2CCC[N@H+]2Cc2c(Cl)cncc2Cl)nc2nc(-c3ccco3)nn21 ZINC000013612542 562979643 /nfs/dbraw/zinc/97/96/43/562979643.db2.gz AOKIATHOELUTRB-LLVKDONJSA-N 1 2 460.329 3.140 1 0 JGAFLO O=S(=O)(c1ccccc1C(F)(F)F)N1CCN(Cc2ccc(-n3cc[nH+]c3)cc2)CC1 ZINC000016978594 563013396 /nfs/dbraw/zinc/01/33/96/563013396.db2.gz JPQRIZJUPVGDRV-UHFFFAOYSA-N 1 2 450.486 3.398 1 0 JGAFLO COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1[nH+]c2c(cc1NC(C)=O)CCCN2 ZINC000025998981 563021257 /nfs/dbraw/zinc/02/12/57/563021257.db2.gz OJTBKASAMAYZRX-QFIPXVFZSA-N 1 2 497.596 3.277 1 0 JGAFLO CCOC(=O)C(Cc1ccccc1N)(C(=O)OCC)N1CC[NH+](Cc2ccc(Cl)cc2)CC1 ZINC000026185914 563024077 /nfs/dbraw/zinc/02/40/77/563024077.db2.gz QWQDCRVIZKLHGG-UHFFFAOYSA-N 1 2 474.001 3.148 1 0 JGAFLO COc1cc2c(cc1OC)C1=NO[C@H](C[NH+]3CCN(Cc4cnc5ccccc5c4)CC3)[C@@H]1CO2 ZINC000026644018 563031690 /nfs/dbraw/zinc/03/16/90/563031690.db2.gz SWMRFMZFBGUQMK-HFZDXXHNSA-N 1 2 474.561 3.181 1 0 JGAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C=C(\C)c4ccc(O)cc4)CC3)[C@@H]1CO2 ZINC000026738282 563034530 /nfs/dbraw/zinc/03/45/30/563034530.db2.gz VMLJCXYBTLCGDU-FHYDSMICSA-N 1 2 479.577 3.242 1 0 JGAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C=C(\C)c4ccco4)CC3)[C@@H]1CO2 ZINC000026741684 563034631 /nfs/dbraw/zinc/03/46/31/563034631.db2.gz SYULCMQGHBLEEJ-GOANZFJNSA-N 1 2 453.539 3.129 1 0 JGAFLO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](C/C=C(\C)c4ccco4)CC3)[C@@H]1CO2 ZINC000026741684 563034632 /nfs/dbraw/zinc/03/46/32/563034632.db2.gz SYULCMQGHBLEEJ-GOANZFJNSA-N 1 2 453.539 3.129 1 0 JGAFLO C[N@@H+]1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)sc2C1 ZINC000026742680 563034758 /nfs/dbraw/zinc/03/47/58/563034758.db2.gz AAYCSPVJCQPYHO-UHFFFAOYSA-N 1 2 491.038 3.084 1 0 JGAFLO C[N@H+]1CCc2nc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)sc2C1 ZINC000026742680 563034760 /nfs/dbraw/zinc/03/47/60/563034760.db2.gz AAYCSPVJCQPYHO-UHFFFAOYSA-N 1 2 491.038 3.084 1 0 JGAFLO CC(C)(C)Oc1ccc[nH+]c1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000027562783 563046964 /nfs/dbraw/zinc/04/69/64/563046964.db2.gz XLCNBNIFSKJQLL-UHFFFAOYSA-N 1 2 471.583 3.074 1 0 JGAFLO CCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC[C@@H]1C[N@H+](Cc2ccc(F)cc2)CCO1 ZINC000027705256 563049520 /nfs/dbraw/zinc/04/95/20/563049520.db2.gz ZSFLDBIRNKAYSV-GOSISDBHSA-N 1 2 463.937 3.467 1 0 JGAFLO CCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC[C@@H]1C[N@@H+](Cc2ccc(F)cc2)CCO1 ZINC000027705256 563049521 /nfs/dbraw/zinc/04/95/21/563049521.db2.gz ZSFLDBIRNKAYSV-GOSISDBHSA-N 1 2 463.937 3.467 1 0 JGAFLO NC(=O)N1CCC[C@H](CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027989933 563053909 /nfs/dbraw/zinc/05/39/09/563053909.db2.gz ZFMMYZMTTNRMCF-CJAUYULYSA-N 1 2 482.028 3.248 1 0 JGAFLO CC(=O)N1CCCC[C@@H]1C(=O)N1CC[NH+]([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027992344 563054027 /nfs/dbraw/zinc/05/40/27/563054027.db2.gz BWQYCUPCQXPEBS-NOZRDPDXSA-N 1 2 467.013 3.468 1 0 JGAFLO COc1cc2c[nH+]cc(Cc3nc4c([nH]3)n(CC3CCCCC3)c(=O)n(C)c4=O)c2cc1OC ZINC000028881987 563084840 /nfs/dbraw/zinc/08/48/40/563084840.db2.gz LLGVTHHLBJOXHZ-UHFFFAOYSA-N 1 2 463.538 3.160 1 0 JGAFLO COc1cc2c[nH+]cc(Cc3nc4c([nH]3)n(CC(C)C)c(=O)n(CC(C)C)c4=O)c2cc1OC ZINC000028881951 563084855 /nfs/dbraw/zinc/08/48/55/563084855.db2.gz FLEQPFYPSGJDAK-UHFFFAOYSA-N 1 2 465.554 3.355 1 0 JGAFLO Cc1cc(N2CCOCC2)cc2nc(-c3c(NCCc4cn(C(C)C)c[nH+]4)cc[nH]c3=O)[nH]c21 ZINC000029040919 563091452 /nfs/dbraw/zinc/09/14/52/563091452.db2.gz UGNWYKNPWHBPKN-UHFFFAOYSA-N 1 2 461.570 3.495 1 0 JGAFLO Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4cn(C(C)C)c[nH+]4)cc[nH]c3=O)nc21 ZINC000029040919 563091454 /nfs/dbraw/zinc/09/14/54/563091454.db2.gz UGNWYKNPWHBPKN-UHFFFAOYSA-N 1 2 461.570 3.495 1 0 JGAFLO Cc1csc2c1ncnc2N[C@@H](C)C[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1 ZINC000029126847 563095346 /nfs/dbraw/zinc/09/53/46/563095346.db2.gz IBFNFMRLJWZZFU-HNNXBMFYSA-N 1 2 466.032 3.460 1 0 JGAFLO COCC[C@@H](C(N)=O)[N@H+](C)Cc1cc2c(cc1OC)ncnc2Nc1cccc(Cl)c1F ZINC000034800031 563115172 /nfs/dbraw/zinc/11/51/72/563115172.db2.gz KBHNVEWVXSQNJH-SFHVURJKSA-N 1 2 461.925 3.497 1 0 JGAFLO COCC[C@@H](C(N)=O)[N@@H+](C)Cc1cc2c(cc1OC)ncnc2Nc1cccc(Cl)c1F ZINC000034800031 563115173 /nfs/dbraw/zinc/11/51/73/563115173.db2.gz KBHNVEWVXSQNJH-SFHVURJKSA-N 1 2 461.925 3.497 1 0 JGAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@H+](C)C[C@@H](O)c3ccccn3)oc21 ZINC000038461539 563134667 /nfs/dbraw/zinc/13/46/67/563134667.db2.gz WWIRUPXBOJTXFO-JOCHJYFZSA-N 1 2 480.952 3.275 1 0 JGAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@@H+](C)C[C@@H](O)c3ccccn3)oc21 ZINC000038461539 563134668 /nfs/dbraw/zinc/13/46/68/563134668.db2.gz WWIRUPXBOJTXFO-JOCHJYFZSA-N 1 2 480.952 3.275 1 0 JGAFLO CC(C)(C)c1ccc(C(=O)N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040764037 563148053 /nfs/dbraw/zinc/14/80/53/563148053.db2.gz IHBXTTGMXFJCRX-AREMUKBSSA-N 1 2 483.563 3.200 1 0 JGAFLO CC[C@@]1(OC(=O)[C@H](C)n2cc[nH+]c2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 ZINC000040859877 563149873 /nfs/dbraw/zinc/14/98/73/563149873.db2.gz NRHLPRICFZQQST-HAWMADMCSA-N 1 2 470.485 3.088 1 0 JGAFLO COc1cc2cccnc2c(N[C@H](C)CCCNC(=O)CN2C(=O)[C@H](C)[NH2+]C23CCCCC3)c1 ZINC000045245178 563181531 /nfs/dbraw/zinc/18/15/31/563181531.db2.gz IOUYUZCSYSJPSW-MOPGFXCFSA-N 1 2 467.614 3.421 1 0 JGAFLO COc1ccc(-n2cc(C(=O)NCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)nn2)cc1 ZINC000045290748 563185002 /nfs/dbraw/zinc/18/50/02/563185002.db2.gz MVSNQBPXCXCTOS-UHFFFAOYSA-N 1 2 475.380 3.135 1 0 JGAFLO C[C@@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 ZINC000045358485 563192741 /nfs/dbraw/zinc/19/27/41/563192741.db2.gz KHXPSURTKBYAGR-NRFANRHFSA-N 1 2 467.577 3.270 1 0 JGAFLO CNC(=O)C[NH+]1CCN(c2ccc(Nc3ncc4ccn(Cc5cc(F)cc(F)c5)c4n3)cc2)CC1 ZINC000053213715 563205187 /nfs/dbraw/zinc/20/51/87/563205187.db2.gz CWGDWEGCDNAPAD-UHFFFAOYSA-N 1 2 491.546 3.369 1 0 JGAFLO CC(=O)OC[C@@H]1C[N@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3NC2CCCC2)O1 ZINC000061903603 563210121 /nfs/dbraw/zinc/21/01/21/563210121.db2.gz BHTKTXKWCXHSMT-LEWJYISDSA-N 1 2 450.543 3.144 3 0 JGAFLO CC(=O)OC[C@@H]1C[N@@H+](Cc2ccccc2)C[C@H](n2cnc3c2ncnc3NC2CCCC2)O1 ZINC000061903603 563210122 /nfs/dbraw/zinc/21/01/22/563210122.db2.gz BHTKTXKWCXHSMT-LEWJYISDSA-N 1 2 450.543 3.144 3 0 JGAFLO C[C@@H]1C[N@H+](CC2(c3ccncc3)CC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000144408829 581094954 /nfs/dbraw/zinc/09/49/54/581094954.db2.gz AWPVHYLYCREWTR-DYESRHJHSA-N 1 2 483.556 3.278 1 0 JGAFLO C[C@@H]1C[N@@H+](CC2(c3ccncc3)CC2)CCN1S(=O)(=O)c1ccc([C@@](C)(O)C(F)(F)F)cc1 ZINC000144408829 581094955 /nfs/dbraw/zinc/09/49/55/581094955.db2.gz AWPVHYLYCREWTR-DYESRHJHSA-N 1 2 483.556 3.278 1 0 JGAFLO CCCC[C@H](CCCO)[C@H](C[C@H](CCc1ccc(O)c(OC)c1)OC(=O)C[NH2+]C)OC(C)=O ZINC000085596872 560063257 /nfs/dbraw/zinc/06/32/57/560063257.db2.gz KXTXQVNOHYJWNR-GIWBLDEGSA-N 1 2 467.603 3.365 1 0 biogenic,in-vitro JGAFLO C/C=C(/C)C(=O)O[C@@H]1Cc2c(O)c3c(=O)cc(CO)oc3c(Cc3cc[nH+]c(N)c3)c2OC1(C)C ZINC000085595302 560063813 /nfs/dbraw/zinc/06/38/13/560063813.db2.gz MYOGVGNEJLPKIM-QGMYECFESA-N 1 2 480.517 3.150 1 0 biogenic,in-vitro JGAFLO C/C=C(/C)C(=O)O[C@@H]1Cc2c(=O)c3c(O)cc(CO)oc-3c(Cc3cc[nH+]c(N)c3)c2OC1(C)C ZINC000085595302 560063818 /nfs/dbraw/zinc/06/38/18/560063818.db2.gz MYOGVGNEJLPKIM-QGMYECFESA-N 1 2 480.517 3.150 1 0 biogenic,in-vitro JGAFLO O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)C4CC[NH+](CCc5ccccc5)CC4)cc3cc-2[nH]1 ZINC000003783592 562927921 /nfs/dbraw/zinc/92/79/21/562927921.db2.gz GSCHSKBKJUMNII-UHFFFAOYSA-N 1 2 494.617 3.295 1 0 JGAFLO COCC1CCN(C(=O)C[C@H]2C(=O)NCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000011841849 562957732 /nfs/dbraw/zinc/95/77/32/562957732.db2.gz QSUZWQYEUYKDTP-DEOSSOPVSA-N 1 2 451.567 3.054 3 0 JGAFLO COCC1CCN(C(=O)C[C@H]2C(=O)NCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000011841849 562957733 /nfs/dbraw/zinc/95/77/33/562957733.db2.gz QSUZWQYEUYKDTP-DEOSSOPVSA-N 1 2 451.567 3.054 3 0 JGAFLO COCC1CCN(C(=O)C[C@@H]2C(=O)NCC[N@H+]2Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000011841851 562957742 /nfs/dbraw/zinc/95/77/42/562957742.db2.gz QSUZWQYEUYKDTP-XMMPIXPASA-N 1 2 451.567 3.054 3 0 JGAFLO COCC1CCN(C(=O)C[C@@H]2C(=O)NCC[N@@H+]2Cc2cccc(Oc3ccccc3)c2)CC1 ZINC000011841851 562957743 /nfs/dbraw/zinc/95/77/43/562957743.db2.gz QSUZWQYEUYKDTP-XMMPIXPASA-N 1 2 451.567 3.054 3 0 JGAFLO COc1ccc(Cl)cc1N1CC[NH+](CCn2nc(-c3ccccc3)c(C(C)=O)c(N)c2=O)CC1 ZINC000013558469 562974361 /nfs/dbraw/zinc/97/43/61/562974361.db2.gz QLVLNPOYNKFQIN-UHFFFAOYSA-N 1 2 481.984 3.179 1 0 JGAFLO COc1ccccc1CN(C[C@@H](NC(=O)C[NH+]1CCN(c2ccccc2)CC1)C(C)C)C(C)=O ZINC000013746566 562988176 /nfs/dbraw/zinc/98/81/76/562988176.db2.gz HXYPBTBWDFNBKC-RUZDIDTESA-N 1 2 466.626 3.007 1 0 JGAFLO COc1ccc(S(=O)(=O)N[C@H]2CC[N@H+](CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1 ZINC000013859894 563001846 /nfs/dbraw/zinc/00/18/46/563001846.db2.gz WCZJQEWLLYRYTJ-FQEVSTJZSA-N 1 2 458.580 3.110 1 0 JGAFLO COc1ccc(S(=O)(=O)N[C@H]2CC[N@@H+](CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1 ZINC000013859894 563001847 /nfs/dbraw/zinc/00/18/47/563001847.db2.gz WCZJQEWLLYRYTJ-FQEVSTJZSA-N 1 2 458.580 3.110 1 0 JGAFLO CC(C)[C@H](c1nnnn1Cc1ccc(F)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020141127 563015727 /nfs/dbraw/zinc/01/57/27/563015727.db2.gz RTRQFNIJVIMWIH-HSZRJFAPSA-N 1 2 452.534 3.104 3 0 JGAFLO CC(C)[C@@H](c1nnnn1Cc1ccc(F)cc1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000020141130 563015755 /nfs/dbraw/zinc/01/57/55/563015755.db2.gz RTRQFNIJVIMWIH-QHCPKHFHSA-N 1 2 452.534 3.104 3 0 JGAFLO CC(=O)NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4cc(-c5cccs5)no4)CC3)c(F)c2)C(=O)O1 ZINC000026637639 563031498 /nfs/dbraw/zinc/03/14/98/563031498.db2.gz SVMFFMBPTWRIPQ-IBGZPJMESA-N 1 2 499.568 3.326 1 0 JGAFLO O=C1N(CCO)CCN1CC[NH+]1CCN([C@@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026667598 563033151 /nfs/dbraw/zinc/03/31/51/563033151.db2.gz YIZGWMMUCQTBCT-ILBGXUMGSA-N 1 2 487.019 3.403 1 0 JGAFLO Cc1ccc(S(=O)(=O)Nc2ccc(C)c(CC(=O)NCc3ccc(N)[nH+]c3C)c2O)cc1F ZINC000028570430 563070645 /nfs/dbraw/zinc/07/06/45/563070645.db2.gz ODXUVRRNQXSLSK-UHFFFAOYSA-N 1 2 472.542 3.093 1 0 JGAFLO COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@@H](NC(=O)c3ccc5c(c3)NC(=O)CS5)C4)c2n1 ZINC000028703218 563074896 /nfs/dbraw/zinc/07/48/96/563074896.db2.gz UJVOSUMOTPJKLN-MRXNPFEDSA-N 1 2 486.557 3.156 1 0 JGAFLO C[N@@H+]1CCc2nc(C(=O)N[C@@H]3CCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948623 563086655 /nfs/dbraw/zinc/08/66/55/563086655.db2.gz LFQOOGATGPTOMY-JKSUJKDBSA-N 1 2 457.987 3.347 1 0 JGAFLO C[N@H+]1CCc2nc(C(=O)N[C@@H]3CCC[C@@H]3NC(=O)c3cc4cc(Cl)ccc4[nH]3)sc2C1 ZINC000028948623 563086656 /nfs/dbraw/zinc/08/66/56/563086656.db2.gz LFQOOGATGPTOMY-JKSUJKDBSA-N 1 2 457.987 3.347 1 0 JGAFLO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(-c3ccc(OC)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000036386424 563128619 /nfs/dbraw/zinc/12/86/19/563128619.db2.gz HWGIVSXPQGKOIX-DOUCHOMGSA-N 1 2 484.552 3.392 3 0 JGAFLO Cc1cc(NC(=O)NCC[N@@H+]2CC[C@@H](NS(=O)(=O)c3ccccc3Cl)C2)c2ccccc2n1 ZINC000038390637 563134214 /nfs/dbraw/zinc/13/42/14/563134214.db2.gz QJBQEYMBHRFNCU-QGZVFWFLSA-N 1 2 488.013 3.371 1 0 JGAFLO Cc1cc(NC(=O)NCC[N@H+]2CC[C@@H](NS(=O)(=O)c3ccccc3Cl)C2)c2ccccc2n1 ZINC000038390637 563134215 /nfs/dbraw/zinc/13/42/15/563134215.db2.gz QJBQEYMBHRFNCU-QGZVFWFLSA-N 1 2 488.013 3.371 1 0 JGAFLO COc1ccc([C@H]2[C@@H](C)C(=O)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000040918228 563156232 /nfs/dbraw/zinc/15/62/32/563156232.db2.gz WBOYEBSUYQSLEW-MILZPUNESA-N 1 2 479.621 3.417 1 0 JGAFLO C[C@@H]1C[N@H+](CC2(c3cccnc3)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000040949903 563159315 /nfs/dbraw/zinc/15/93/15/563159315.db2.gz YYJQXYCFCBXRDT-UTKZUKDTSA-N 1 2 483.556 3.278 1 0 JGAFLO C[C@@H]1C[N@@H+](CC2(c3cccnc3)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000040949903 563159316 /nfs/dbraw/zinc/15/93/16/563159316.db2.gz YYJQXYCFCBXRDT-UTKZUKDTSA-N 1 2 483.556 3.278 1 0 JGAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(NCCNC(C)=O)nc2N)cc1I ZINC000040954395 563160434 /nfs/dbraw/zinc/16/04/34/563160434.db2.gz GGWJLMLTKXSELO-UHFFFAOYSA-N 1 2 485.326 3.136 1 0 JGAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(NCCCO)nc2N)cc1I ZINC000040972456 563161295 /nfs/dbraw/zinc/16/12/95/563161295.db2.gz FMAJSGZHUASBCF-UHFFFAOYSA-N 1 2 458.300 3.382 1 0 JGAFLO Cn1cc(C2=C(c3nn(CCCCn4cc[nH+]c4)c4ncccc34)C(=O)NC2=O)c2ccccc21 ZINC000043122527 563167726 /nfs/dbraw/zinc/16/77/26/563167726.db2.gz GTZKVOVHHDOCAP-UHFFFAOYSA-N 1 2 465.517 3.167 1 0 JGAFLO O=C(NC1CCC(C[NH+]2CCC(c3c[nH]c4ccccc43)CC2)CC1)c1[nH]c(=O)[nH]c(=O)c1F ZINC000045186817 563174234 /nfs/dbraw/zinc/17/42/34/563174234.db2.gz ALXRRVAQWGMXTB-UHFFFAOYSA-N 1 2 467.545 3.264 1 0 JGAFLO C[C@@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3)nn(C)c2s1 ZINC000045357293 563192619 /nfs/dbraw/zinc/19/26/19/563192619.db2.gz WMLCUAJFETWDAU-KRWDZBQOSA-N 1 2 461.595 3.032 1 0 JGAFLO Cc1ccccc1-c1nn(C)c2sc(C(=O)N[C@@H](C)C[NH+]3CCN(c4ncccn4)CC3)cc12 ZINC000045366841 563193224 /nfs/dbraw/zinc/19/32/24/563193224.db2.gz QLDDMPATPDYNRE-SFHVURJKSA-N 1 2 475.622 3.341 1 0 JGAFLO C[C@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1 ZINC000045388151 563194689 /nfs/dbraw/zinc/19/46/89/563194689.db2.gz KIKMNRZVMPRQCN-MRXNPFEDSA-N 1 2 479.585 3.171 1 0 JGAFLO CCOc1ccc(COc2c(OC)cc(/C=C/C(=O)NCC[NH+]3CCOCC3)cc2OC)cc1 ZINC000058591624 563208189 /nfs/dbraw/zinc/20/81/89/563208189.db2.gz ONBYGKBGCGQQLY-JXMROGBWSA-N 1 2 470.566 3.143 1 0 JGAFLO CC(=O)O[C@@]12C[C@@H](C)[C@](O)(CCC3=CC(=O)OC3)[C@@]3(C)CCC[C@@](C)([C@@H]4CCC[C@H]4[NH2+]N1)[C@H]23 ZINC000085542545 291493456 /nfs/dbraw/zinc/49/34/56/291493456.db2.gz QXSLYFITPGPAHA-RUTAUQAVSA-N 1 2 460.615 3.369 1 0 biogenic,in-vitro JGAFLO C/C=C(\CCO)C(=O)OC(C)(C)[C@]1(Cc2ccc(N)[nH+]c2)Cc2cc3ccc(=O)oc3cc2O1 ZINC000085594685 560064295 /nfs/dbraw/zinc/06/42/95/560064295.db2.gz OQOLCFBFOBNAON-KABJVABESA-N 1 2 464.518 3.337 1 0 biogenic,in-vitro JGAFLO O=C(C1=C[C@H](c2ccccc2)C[C@H](OCCCCO)O1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013118589 562961333 /nfs/dbraw/zinc/96/13/33/562961333.db2.gz FXFHYMGKYIMZGS-WNCULLNHSA-N 1 2 494.588 3.263 3 0 JGAFLO C[C@H]1C=C(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)O[C@@H](OCc2ccc(CO)cc2)C1 ZINC000013656909 562981975 /nfs/dbraw/zinc/98/19/75/562981975.db2.gz JZCIMIAKPUAGPL-AFMDSPMNSA-N 1 2 480.561 3.035 3 0 JGAFLO Cc1ccccc1-c1cn([C@@H]2OC[C@@H](O)[C@H]2O)c2nc[nH+]c(Nc3ccc4c(c3)OCCO4)c12 ZINC000013674253 562983056 /nfs/dbraw/zinc/98/30/56/562983056.db2.gz MGKHPICWNDKFMR-YBGOQADZSA-N 1 2 460.490 3.172 1 0 JGAFLO CC(C)(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 ZINC000013760712 562989533 /nfs/dbraw/zinc/98/95/33/562989533.db2.gz ADRINTQAEHTJME-UHFFFAOYSA-N 1 2 470.599 3.107 1 0 JGAFLO COc1ccccc1C(=O)N1CCC[C@H](c2nc(SCC[NH+]3CCOCC3)ncc2C)C1 ZINC000020209370 563015883 /nfs/dbraw/zinc/01/58/83/563015883.db2.gz IDIJTKRFKDNZJH-IBGZPJMESA-N 1 2 456.612 3.238 1 0 JGAFLO CC(C)(CNC(=O)c1cnn(-c2nccc(-c3ccccc3F)n2)c1C1CC1)[NH+]1CCOCC1 ZINC000020857016 563016502 /nfs/dbraw/zinc/01/65/02/563016502.db2.gz BIYGZMBEKZBZIS-UHFFFAOYSA-N 1 2 464.545 3.186 1 0 JGAFLO COc1cc2c(cc1OC)C1=NO[C@H](C[NH+]3CCN(Cc4cnc5ccccc5c4)CC3)[C@H]1CO2 ZINC000026644012 563031697 /nfs/dbraw/zinc/03/16/97/563031697.db2.gz SWMRFMZFBGUQMK-QFQXNSOFSA-N 1 2 474.561 3.181 1 0 JGAFLO COC(=O)c1ccccc1-c1ccc(CNc2[nH+]cccc2NC(=O)CS(C)(=O)=O)cc1 ZINC000028523129 563066719 /nfs/dbraw/zinc/06/67/19/563066719.db2.gz WIFFLOZHWDVEPJ-UHFFFAOYSA-N 1 2 453.520 3.130 1 0 JGAFLO COc1ccccc1C[C@@H](CO)Nc1cc[nH]c(=O)c1-c1nc2cc(-n3cc[nH+]c3)cc(C)c2[nH]1 ZINC000028893821 563085506 /nfs/dbraw/zinc/08/55/06/563085506.db2.gz ITJGCOIMMINLFJ-SFHVURJKSA-N 1 2 470.533 3.436 1 0 JGAFLO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC[C@@H](O)C[NH+]1CCOCC1 ZINC000029559577 563106880 /nfs/dbraw/zinc/10/68/80/563106880.db2.gz COMSCFFBTPULJA-HNNXBMFYSA-N 1 2 462.909 3.246 1 0 JGAFLO CC1(C)CCc2c1c1c(nc2N2CCOCC2)sc2c1ncnc2NCC[NH+]1CCOCC1 ZINC000034643339 563114414 /nfs/dbraw/zinc/11/44/14/563114414.db2.gz JCJLPYMKWAKRDW-UHFFFAOYSA-N 1 2 468.627 3.044 1 0 JGAFLO O=C(C[C@H]1CCCCN1c1cc(C(F)(F)F)nc(-n2cc[nH+]c2)n1)NCc1ccc2c(c1)OCO2 ZINC000035272725 563119829 /nfs/dbraw/zinc/11/98/29/563119829.db2.gz JDDBNIXQWYFIPL-MRXNPFEDSA-N 1 2 488.470 3.475 1 0 JGAFLO O=C(C[C@@H]1CCCCN1c1cc(C(F)(F)F)nc(-n2cc[nH+]c2)n1)NCc1ccc2c(c1)OCO2 ZINC000035272720 563119847 /nfs/dbraw/zinc/11/98/47/563119847.db2.gz JDDBNIXQWYFIPL-INIZCTEOSA-N 1 2 488.470 3.475 1 0 JGAFLO O=C(C[NH+]1CCN(c2nc(-c3ccc(F)cc3)cs2)CC1)NCc1ccc2c(c1)OCO2 ZINC000036351080 563126860 /nfs/dbraw/zinc/12/68/60/563126860.db2.gz QHDWUQSEJNCVOQ-UHFFFAOYSA-N 1 2 454.527 3.116 3 0 JGAFLO COC(=O)[C@]1(Cc2ccccc2)[NH2+][C@H](c2ccc(-c3ccccc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000036386436 563128680 /nfs/dbraw/zinc/12/86/80/563128680.db2.gz PUQKBKQAQHOVLF-CBUXHAPBSA-N 1 2 454.526 3.383 3 0 JGAFLO CC(C)(C)OC(=O)N1CCC(Nc2[nH+]cnc3c2cnn3-c2ccc(S(C)(=O)=O)cc2)CC1 ZINC000036411206 563129917 /nfs/dbraw/zinc/12/99/17/563129917.db2.gz OBHZOKPGFQXCPV-UHFFFAOYSA-N 1 2 472.571 3.030 1 0 JGAFLO O[C@](Cn1cncn1)(C[NH+]1CCN(Cc2ccc(Br)cc2)CC1)c1ccc(F)cc1F ZINC000040564376 563145386 /nfs/dbraw/zinc/14/53/86/563145386.db2.gz BRECEMURHBZSLC-QFIPXVFZSA-N 1 2 492.368 3.024 1 0 JGAFLO CC(C)(C)c1ccc(C(=O)N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000040764038 563148123 /nfs/dbraw/zinc/14/81/23/563148123.db2.gz IHBXTTGMXFJCRX-SANMLTNESA-N 1 2 483.563 3.200 1 0 JGAFLO CC[C@@]1(OC(=O)[C@@H](C)n2cc[nH+]c2)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 ZINC000040859875 563149868 /nfs/dbraw/zinc/14/98/68/563149868.db2.gz NRHLPRICFZQQST-WZQKQDCOSA-N 1 2 470.485 3.088 1 0 JGAFLO COc1ccc([C@@H]2[C@H](C)C(=O)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000040918231 563156227 /nfs/dbraw/zinc/15/62/27/563156227.db2.gz WBOYEBSUYQSLEW-GQHLQYEBSA-N 1 2 479.621 3.417 1 0 JGAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(NC[C@H](C)O)nc2N)cc1I ZINC000040952941 563160124 /nfs/dbraw/zinc/16/01/24/563160124.db2.gz LASOJZQWBVFRTA-JTQLQIEISA-N 1 2 458.300 3.380 1 0 JGAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(N[C@@H](C)CO)nc2N)cc1I ZINC000040972458 563161291 /nfs/dbraw/zinc/16/12/91/563161291.db2.gz VNWUBGXXAPOYKJ-JTQLQIEISA-N 1 2 458.300 3.380 1 0 JGAFLO Cn1c(=O)c2[nH]cc(C[NH+]3CCN(c4ccc(Cl)c(Cl)c4)CC3)c2nc1N1CCCC1 ZINC000043076720 563166697 /nfs/dbraw/zinc/16/66/97/563166697.db2.gz VXWWHYWZTKORBH-UHFFFAOYSA-N 1 2 461.397 3.491 1 0 JGAFLO COc1cc2cccnc2c(N[C@@H](C)CCCNC(=O)CN2C(=O)[C@H](C)[NH2+]C23CCCCC3)c1 ZINC000045245179 563181662 /nfs/dbraw/zinc/18/16/62/563181662.db2.gz IOUYUZCSYSJPSW-OALUTQOASA-N 1 2 467.614 3.421 1 0 JGAFLO C[C@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)nn1-c1ccccc1 ZINC000045358487 563192759 /nfs/dbraw/zinc/19/27/59/563192759.db2.gz KHXPSURTKBYAGR-OAQYLSRUSA-N 1 2 467.577 3.270 1 0 JGAFLO COc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5[nH+]ccn5C)CC4)c3[nH]2)cc1 ZINC000049115983 563202855 /nfs/dbraw/zinc/20/28/55/563202855.db2.gz CLFPAGLHVAKYPT-UHFFFAOYSA-N 1 2 482.386 3.403 1 0 JGAFLO CC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C[C@@H]1COc1ccc(-n2cc[nH+]c2)cc1 ZINC000028604037 581091456 /nfs/dbraw/zinc/09/14/56/581091456.db2.gz AVSHDHHSWZFVQY-MTGYYIMNSA-N 1 2 462.594 3.416 1 0 JGAFLO CCCC[NH2+]CC(=O)O[C@@]1(CC)c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3 ZINC000001609317 562921612 /nfs/dbraw/zinc/92/16/12/562921612.db2.gz FWVZSGURLZHYFS-SANMLTNESA-N 1 2 461.518 3.020 1 0 JGAFLO COc1cc2c(cc1OC)[C@@H](C(=O)N1CCN(c3cccc[nH+]3)CC1)[C@H](c1cccs1)N(C)C2=O ZINC000004034575 562931871 /nfs/dbraw/zinc/93/18/71/562931871.db2.gz BOQOLSYFGOITFG-RPWUZVMVSA-N 1 2 492.601 3.420 3 0 JGAFLO COc1cc2c(cc1OC)[C@@H](C(=O)N1CCN(c3cccc[nH+]3)CC1)[C@@H](c1cccs1)N(C)C2=O ZINC000004034574 562931919 /nfs/dbraw/zinc/93/19/19/562931919.db2.gz BOQOLSYFGOITFG-DNQXCXABSA-N 1 2 492.601 3.420 3 0 JGAFLO CC[C@@H](c1nnnn1CCOC)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000008772965 562954836 /nfs/dbraw/zinc/95/48/36/562954836.db2.gz ZXHQXEOCQHRWJK-UGKGYDQZSA-N 1 2 454.575 3.322 3 0 JGAFLO CC[C@@H](c1nnnn1CCOC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000008772965 562954838 /nfs/dbraw/zinc/95/48/38/562954838.db2.gz ZXHQXEOCQHRWJK-UGKGYDQZSA-N 1 2 454.575 3.322 3 0 JGAFLO Cn1c[nH+]c(CCNC(=O)Cn2c(=O)c(NCCc3ccccc3)nc(Cl)c2-c2ccccc2)c1 ZINC000013526920 562971611 /nfs/dbraw/zinc/97/16/11/562971611.db2.gz PKRBQTKWOSQSTI-UHFFFAOYSA-N 1 2 490.995 3.311 1 0 JGAFLO Cc1ccc2nc(Cl)c(C[NH+]3CCN(c4nc5nc(-c6ccco6)nn5c(N)n4)CC3)cc2c1 ZINC000013581827 562975795 /nfs/dbraw/zinc/97/57/95/562975795.db2.gz DEOIHHHXSCJNBO-UHFFFAOYSA-N 1 2 475.944 3.194 1 0 JGAFLO O=C(CNC(=S)N(CCC[NH+]1CCOCC1)Cc1cccs1)NCc1ccc(Cl)cc1 ZINC000015935589 563012007 /nfs/dbraw/zinc/01/20/07/563012007.db2.gz RLMOJCHQYGLUNA-UHFFFAOYSA-N 1 2 481.087 3.117 3 0 JGAFLO COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CC[N@@H+](Cc1cccc(C(F)(F)F)c1)CC2 ZINC000023128884 563019903 /nfs/dbraw/zinc/01/99/03/563019903.db2.gz PFDZUYAGDQDOJZ-UHFFFAOYSA-N 1 2 475.467 3.457 1 0 JGAFLO COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CC[N@H+](Cc1cccc(C(F)(F)F)c1)CC2 ZINC000023128884 563019904 /nfs/dbraw/zinc/01/99/04/563019904.db2.gz PFDZUYAGDQDOJZ-UHFFFAOYSA-N 1 2 475.467 3.457 1 0 JGAFLO CN1CCC=C(c2nsnc2OCCCCCOc2nsnc2C2=CCC[N@H+](C)C2)C1 ZINC000027522467 563045103 /nfs/dbraw/zinc/04/51/03/563045103.db2.gz WBZIYZPKFOADIJ-UHFFFAOYSA-N 1 2 462.645 3.456 1 0 JGAFLO CN1CCC=C(c2nsnc2OCCCCCOc2nsnc2C2=CCC[N@@H+](C)C2)C1 ZINC000027522467 563045104 /nfs/dbraw/zinc/04/51/04/563045104.db2.gz WBZIYZPKFOADIJ-UHFFFAOYSA-N 1 2 462.645 3.456 1 0 JGAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)Nc4ccc5c(c4)CCCC5)CC3)ccc2s1 ZINC000027631595 563047631 /nfs/dbraw/zinc/04/76/31/563047631.db2.gz ANFNBUFTWCPRPQ-HSZRJFAPSA-N 1 2 494.661 3.480 1 0 JGAFLO CCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC[C@H]1C[N@H+](Cc2ccc(F)cc2)CCO1 ZINC000027705261 563049551 /nfs/dbraw/zinc/04/95/51/563049551.db2.gz ZSFLDBIRNKAYSV-SFHVURJKSA-N 1 2 463.937 3.467 1 0 JGAFLO CCOc1cc(NC(C)=O)c(Cl)cc1C(=O)NC[C@H]1C[N@@H+](Cc2ccc(F)cc2)CCO1 ZINC000027705261 563049553 /nfs/dbraw/zinc/04/95/53/563049553.db2.gz ZSFLDBIRNKAYSV-SFHVURJKSA-N 1 2 463.937 3.467 1 0 JGAFLO O=C(CCCCN1CC[NH+](C[C@@H]2CC(=O)NN=C2c2ccccc2)CC1)c1ccc(F)cc1 ZINC000028701601 563074397 /nfs/dbraw/zinc/07/43/97/563074397.db2.gz HIVUNBLFDGOCBR-QFIPXVFZSA-N 1 2 450.558 3.337 1 0 JGAFLO CCOC(=O)CNC(=O)c1c[nH+]ccc1Nc1nc(-c2cc(Cl)ccc2F)ncc1OC ZINC000028822216 563081043 /nfs/dbraw/zinc/08/10/43/563081043.db2.gz XMRCHMXHRBOLMG-UHFFFAOYSA-N 1 2 459.865 3.376 1 0 JGAFLO Cc1c(NC(=O)CSC(=S)N2CC[NH+](Cc3ccccc3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000031871562 563108756 /nfs/dbraw/zinc/10/87/56/563108756.db2.gz YBERZWDLPZNKTJ-UHFFFAOYSA-N 1 2 495.674 3.259 1 0 JGAFLO O=C(C[C@H]1CCCCN1c1cc(Cl)nc(-n2cc[nH+]c2)n1)NCc1ccc2c(c1)OCO2 ZINC000035272244 563119744 /nfs/dbraw/zinc/11/97/44/563119744.db2.gz BEVVGWOCTQZNGA-MRXNPFEDSA-N 1 2 454.918 3.110 1 0 JGAFLO Cc1cc(NC(=O)NCC[N@@H+]2CC[C@H](NS(=O)(=O)c3ccccc3Cl)C2)c2ccccc2n1 ZINC000038391267 563134224 /nfs/dbraw/zinc/13/42/24/563134224.db2.gz QJBQEYMBHRFNCU-KRWDZBQOSA-N 1 2 488.013 3.371 1 0 JGAFLO Cc1cc(NC(=O)NCC[N@H+]2CC[C@H](NS(=O)(=O)c3ccccc3Cl)C2)c2ccccc2n1 ZINC000038391267 563134225 /nfs/dbraw/zinc/13/42/25/563134225.db2.gz QJBQEYMBHRFNCU-KRWDZBQOSA-N 1 2 488.013 3.371 1 0 JGAFLO COc1ccc([C@@H]2CC(=O)[C@@H](C)[C@@H](c3ccc(OC)cc3)N2C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000040406815 563140303 /nfs/dbraw/zinc/14/03/03/563140303.db2.gz XVFSJTAUHZXSRW-WMEMMNBJSA-N 1 2 465.594 3.171 1 0 JGAFLO C[NH+]1CCN(CC(=O)Nc2ccc(NC(=O)c3ccccc3)cc2C(=O)c2ccccc2)CC1 ZINC000045347264 563191301 /nfs/dbraw/zinc/19/13/01/563191301.db2.gz SBFSGKNWKOLWQP-UHFFFAOYSA-N 1 2 456.546 3.356 1 0 JGAFLO CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@@H](C)C[NH+]1CCN(c2ncccn2)CC1 ZINC000045385330 563194411 /nfs/dbraw/zinc/19/44/11/563194411.db2.gz IZKXPLXSSGNVGJ-KRWDZBQOSA-N 1 2 452.534 3.164 1 0 JGAFLO CC1(C)C(=O)N(C2[C@@H]3CC4C[C@H]2CC(C(N)=O)(C4)C3)C[C@H]1COc1ccc(-n2cc[nH+]c2)cc1 ZINC000028604038 581091391 /nfs/dbraw/zinc/09/13/91/581091391.db2.gz AVSHDHHSWZFVQY-YHBQJJQKSA-N 1 2 462.594 3.416 1 0 JGAFLO CC(=O)N1CCC[C@H](C(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000000592741 562918231 /nfs/dbraw/zinc/91/82/31/562918231.db2.gz XIXHYXVYAJENTI-SQJMNOBHSA-N 1 2 467.013 3.326 1 0 JGAFLO O=C(CCS(=O)(=O)Cc1ccc(Cl)cc1)NCCC[NH+]1CCN(c2ccccc2F)CC1 ZINC000008670550 562949105 /nfs/dbraw/zinc/94/91/05/562949105.db2.gz KSQQBSHUOFGFPY-UHFFFAOYSA-N 1 2 482.021 3.113 3 0 JGAFLO C[N@@H+]1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)oc2C1 ZINC000013584067 562976154 /nfs/dbraw/zinc/97/61/54/562976154.db2.gz NUYMMHIDPMTBRI-UHFFFAOYSA-N 1 2 473.982 3.221 1 0 JGAFLO C[N@H+]1CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)oc2C1 ZINC000013584067 562976155 /nfs/dbraw/zinc/97/61/55/562976155.db2.gz NUYMMHIDPMTBRI-UHFFFAOYSA-N 1 2 473.982 3.221 1 0 JGAFLO COc1ccccc1CN(C[C@H](NC(=O)C[NH+]1CCN(c2ccccc2)CC1)C(C)C)C(C)=O ZINC000013746569 562988140 /nfs/dbraw/zinc/98/81/40/562988140.db2.gz HXYPBTBWDFNBKC-VWLOTQADSA-N 1 2 466.626 3.007 1 0 JGAFLO CCOC(=O)c1cc(CCn2c[nH+]c3c2NC=NC[C@H]3O)c2c(c1Br)CCCC2 ZINC000013861949 563002676 /nfs/dbraw/zinc/00/26/76/563002676.db2.gz IRTXPOVWLLEEFL-QGZVFWFLSA-N 1 2 461.360 3.431 1 0 JGAFLO C[N@H+](Cc1ccccc1)[C@@H]1CCCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979466 563010915 /nfs/dbraw/zinc/01/09/15/563010915.db2.gz AETUAHHDGSYTND-HXUWFJFHSA-N 1 2 450.514 3.375 1 0 JGAFLO C[N@@H+](Cc1ccccc1)[C@@H]1CCCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979466 563010916 /nfs/dbraw/zinc/01/09/16/563010916.db2.gz AETUAHHDGSYTND-HXUWFJFHSA-N 1 2 450.514 3.375 1 0 JGAFLO CC(=O)N1CCC(C(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027999805 563054310 /nfs/dbraw/zinc/05/43/10/563054310.db2.gz CHCGFVNHRVYCBU-VWLOTQADSA-N 1 2 467.013 3.326 1 0 JGAFLO COc1ccc2[nH+]ccc(-n3cc4c(n3)CC[C@H](NC(=O)c3ccc5c(c3)NC(=O)CS5)C4)c2n1 ZINC000028703216 563074861 /nfs/dbraw/zinc/07/48/61/563074861.db2.gz UJVOSUMOTPJKLN-INIZCTEOSA-N 1 2 486.557 3.156 1 0 JGAFLO C[C@@H]1CCC[C@H](COC(=O)NCCCn2cc[nH+]c2)N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000028816468 563079526 /nfs/dbraw/zinc/07/95/26/563079526.db2.gz RCOHZBMIMMGVAW-SJLPKXTDSA-N 1 2 454.980 3.285 1 0 JGAFLO CC(C)S(=O)(=O)CCCn1c2ccccc2[nH+]c1Cn1c2cnccc2n(C2CC2)c1=O ZINC000028821049 563080627 /nfs/dbraw/zinc/08/06/27/563080627.db2.gz VOOAIBZUULKXNV-UHFFFAOYSA-N 1 2 453.568 3.144 1 0 JGAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@H+](C)C[C@@H](O)c3cnccn3)sc21 ZINC000028901638 563086204 /nfs/dbraw/zinc/08/62/04/563086204.db2.gz ALDYWKCOIHUPAG-OAQYLSRUSA-N 1 2 498.008 3.139 1 0 JGAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@@H+](C)C[C@@H](O)c3cnccn3)sc21 ZINC000028901638 563086206 /nfs/dbraw/zinc/08/62/06/563086206.db2.gz ALDYWKCOIHUPAG-OAQYLSRUSA-N 1 2 498.008 3.139 1 0 JGAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@H+](C)C[C@H](O)c3ncccn3)sc21 ZINC000028901634 563086221 /nfs/dbraw/zinc/08/62/21/563086221.db2.gz JFBQVMGFFDWYRE-FQEVSTJZSA-N 1 2 498.008 3.139 1 0 JGAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@@H+](C)C[C@H](O)c3ncccn3)sc21 ZINC000028901634 563086223 /nfs/dbraw/zinc/08/62/23/563086223.db2.gz JFBQVMGFFDWYRE-FQEVSTJZSA-N 1 2 498.008 3.139 1 0 JGAFLO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC[C@H](O)C[NH+]1CCOCC1 ZINC000029559580 563106886 /nfs/dbraw/zinc/10/68/86/563106886.db2.gz COMSCFFBTPULJA-OAHLLOKOSA-N 1 2 462.909 3.246 1 0 JGAFLO Cc1ccc(O)cc1Nc1cc(OCC[NH+]2CCN(C)CC2)nc(-n2cnc3ccccc32)n1 ZINC000036187677 563123954 /nfs/dbraw/zinc/12/39/54/563123954.db2.gz MOVGDCRHBYCORJ-UHFFFAOYSA-N 1 2 459.554 3.199 1 0 JGAFLO O=C(NCC[NH+]1CCOCC1)c1ccc(F)c(NCc2cnc(Nc3ccccn3)s2)c1 ZINC000036338816 563126439 /nfs/dbraw/zinc/12/64/39/563126439.db2.gz SDGYSKVZUGRTGM-UHFFFAOYSA-N 1 2 456.547 3.095 1 0 JGAFLO O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(N2CC[NH+](Cc3ccc(Cl)o3)CC2)c(F)c1 ZINC000040422605 563141949 /nfs/dbraw/zinc/14/19/49/563141949.db2.gz AGIBHBUWRHSRNT-KRWDZBQOSA-N 1 2 460.897 3.011 1 0 JGAFLO CCCc1nc(-c2ccc(F)cc2)oc1C(=O)N[C@H](C)C[NH+]1CCN(c2ncccn2)CC1 ZINC000045358584 563192771 /nfs/dbraw/zinc/19/27/71/563192771.db2.gz IZKXPLXSSGNVGJ-QGZVFWFLSA-N 1 2 452.534 3.164 1 0 JGAFLO C[C@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000045364141 563192836 /nfs/dbraw/zinc/19/28/36/563192836.db2.gz QQRCJDXNQUJDOJ-OAQYLSRUSA-N 1 2 467.577 3.270 1 0 JGAFLO COc1ccc(C(=O)O[C@@H]2C[N@H+](C)CC[C@@H]2c2c(O)cc(=O)c3c(O)cc(C)oc2-3)cc1OC ZINC000049013720 563197158 /nfs/dbraw/zinc/19/71/58/563197158.db2.gz RIKKYJZEZQRRQP-YCRPNKLZSA-N 1 2 469.490 3.175 1 0 JGAFLO COc1ccc(C(=O)O[C@@H]2C[N@@H+](C)CC[C@@H]2c2c(O)cc(=O)c3c(O)cc(C)oc2-3)cc1OC ZINC000049013720 563197159 /nfs/dbraw/zinc/19/71/59/563197159.db2.gz RIKKYJZEZQRRQP-YCRPNKLZSA-N 1 2 469.490 3.175 1 0 JGAFLO COc1ccc(C(=O)O[C@@H]2C[N@H+](C)CC[C@@H]2c2c(=O)cc(O)c3c(O)cc(C)oc2-3)cc1OC ZINC000049013720 563197160 /nfs/dbraw/zinc/19/71/60/563197160.db2.gz RIKKYJZEZQRRQP-YCRPNKLZSA-N 1 2 469.490 3.175 1 0 JGAFLO COc1ccc(C(=O)O[C@@H]2C[N@@H+](C)CC[C@@H]2c2c(=O)cc(O)c3c(O)cc(C)oc2-3)cc1OC ZINC000049013720 563197161 /nfs/dbraw/zinc/19/71/61/563197161.db2.gz RIKKYJZEZQRRQP-YCRPNKLZSA-N 1 2 469.490 3.175 1 0 JGAFLO COc1ccc(NC(=O)C[NH+]2CCN(c3nnc(Cc4ccncc4)c4ccccc43)CC2)cc1OC ZINC000058608315 563208477 /nfs/dbraw/zinc/20/84/77/563208477.db2.gz VEABMMZGYVNHGF-UHFFFAOYSA-N 1 2 498.587 3.394 1 0 JGAFLO COc1nsnc1N1CC[NH+](C[C@@H](Cc2ccccc2)N(C)C(=O)C2CCCCC2)CC1 ZINC000000589374 562918054 /nfs/dbraw/zinc/91/80/54/562918054.db2.gz ZGIKOSDGSCVIGR-OAQYLSRUSA-N 1 2 457.644 3.319 1 0 JGAFLO O=C(C1=C[C@@H](c2ccccc2)C[C@@H](OCCCCO)O1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000013118571 562961325 /nfs/dbraw/zinc/96/13/25/562961325.db2.gz FXFHYMGKYIMZGS-KCWPFWIISA-N 1 2 494.588 3.263 3 0 JGAFLO COc1cc(OC)c([C@H](CC[NH+]2CCOCC2)c2ccc3c(c2)OCO3)c2oc(=O)ccc12 ZINC000013814177 562996210 /nfs/dbraw/zinc/99/62/10/562996210.db2.gz WNCYRXSQWUWZLO-QGZVFWFLSA-N 1 2 453.491 3.393 3 0 JGAFLO C[N@H+](Cc1ccccc1)[C@H]1CCCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979469 563010972 /nfs/dbraw/zinc/01/09/72/563010972.db2.gz AETUAHHDGSYTND-FQEVSTJZSA-N 1 2 450.514 3.375 1 0 JGAFLO C[N@@H+](Cc1ccccc1)[C@H]1CCCCn2c(=O)c(O)c(C(=O)NCc3ccc(F)cc3)nc21 ZINC000014979469 563010973 /nfs/dbraw/zinc/01/09/73/563010973.db2.gz AETUAHHDGSYTND-FQEVSTJZSA-N 1 2 450.514 3.375 1 0 JGAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)Nc4cccc5cccnc54)CC3)ccc2s1 ZINC000022932404 563018513 /nfs/dbraw/zinc/01/85/13/563018513.db2.gz VGAYGVMURZZZPI-HXUWFJFHSA-N 1 2 491.617 3.149 1 0 JGAFLO COc1cc(NC(=O)COc2ccc(Cl)cc2)c(Cl)cc1C(=O)N1CC[NH+](C)CC1 ZINC000026007639 563021626 /nfs/dbraw/zinc/02/16/26/563021626.db2.gz XLSMBYKTUQZPSS-UHFFFAOYSA-N 1 2 452.338 3.407 1 0 JGAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)Nc4ccc5c(c4)CCC5)CC3)ccc2s1 ZINC000027633688 563047707 /nfs/dbraw/zinc/04/77/07/563047707.db2.gz VQGKHFHAOAQAAA-JOCHJYFZSA-N 1 2 480.634 3.089 1 0 JGAFLO NC(=O)N1CCC[C@@H](CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027989918 563053925 /nfs/dbraw/zinc/05/39/25/563053925.db2.gz ZFMMYZMTTNRMCF-AVRWGWEMSA-N 1 2 482.028 3.248 1 0 JGAFLO O=C(CCCCN1CC[NH+](C[C@H]2CC(=O)NN=C2c2ccccc2)CC1)c1ccc(F)cc1 ZINC000028701603 563074413 /nfs/dbraw/zinc/07/44/13/563074413.db2.gz HIVUNBLFDGOCBR-JOCHJYFZSA-N 1 2 450.558 3.337 1 0 JGAFLO C[NH+](C)CCN1C(=O)c2cccc3cc(NC(=O)NC(=O)C(Cl)(Cl)Cl)cc(c32)C1=O ZINC000028712243 563076879 /nfs/dbraw/zinc/07/68/79/563076879.db2.gz BZXLHTMMVVPPAF-UHFFFAOYSA-N 1 2 471.728 3.016 1 0 JGAFLO COc1cccc(C[C@@H](CO)Nc2cc[nH]c(=O)c2-c2nc3cc(-n4cc[nH+]c4)cc(C)c3[nH]2)c1 ZINC000028893782 563085496 /nfs/dbraw/zinc/08/54/96/563085496.db2.gz DWUXHUDKWGZKDK-SFHVURJKSA-N 1 2 470.533 3.436 1 0 JGAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@H+](C)C[C@H](O)c3cnccn3)sc21 ZINC000028901643 563086159 /nfs/dbraw/zinc/08/61/59/563086159.db2.gz ALDYWKCOIHUPAG-NRFANRHFSA-N 1 2 498.008 3.139 1 0 JGAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2cc(C[N@@H+](C)C[C@H](O)c3cnccn3)sc21 ZINC000028901643 563086160 /nfs/dbraw/zinc/08/61/60/563086160.db2.gz ALDYWKCOIHUPAG-NRFANRHFSA-N 1 2 498.008 3.139 1 0 JGAFLO Cc1ccc(S(=O)(=O)N[C@H]2CC[N@H+](CCNC(=O)Nc3cc(C)nc4ccccc43)C2)cc1 ZINC000034377196 563113444 /nfs/dbraw/zinc/11/34/44/563113444.db2.gz IESIXTCSBQUUSJ-IBGZPJMESA-N 1 2 467.595 3.026 1 0 JGAFLO Cc1ccc(S(=O)(=O)N[C@H]2CC[N@@H+](CCNC(=O)Nc3cc(C)nc4ccccc43)C2)cc1 ZINC000034377196 563113445 /nfs/dbraw/zinc/11/34/45/563113445.db2.gz IESIXTCSBQUUSJ-IBGZPJMESA-N 1 2 467.595 3.026 1 0 JGAFLO CCC(CC)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC)c1ccc(C)[nH+]c1C ZINC000038256069 563133569 /nfs/dbraw/zinc/13/35/69/563133569.db2.gz IYUYMPNRXMCFRA-UBFVSLLYSA-N 1 2 476.621 3.032 1 0 JGAFLO Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH+]c[nH]2)c2ccccc2)Cc2ccccc2)c1 ZINC000038335542 563133872 /nfs/dbraw/zinc/13/38/72/563133872.db2.gz HAQBWQXUWYXESB-UHFFFAOYSA-N 1 2 450.568 3.041 1 0 JGAFLO Cn1cnc(S(=O)(=O)N(CCN(Cc2c[nH]c[nH+]2)c2ccccc2)Cc2ccccc2)c1 ZINC000038335542 563133873 /nfs/dbraw/zinc/13/38/73/563133873.db2.gz HAQBWQXUWYXESB-UHFFFAOYSA-N 1 2 450.568 3.041 1 0 JGAFLO O=C(CN1CCN(c2ncnc3c2C[N@H+](Cc2ccccc2)CC3)CC1)Nc1cc(F)ccc1F ZINC000039301668 563136616 /nfs/dbraw/zinc/13/66/16/563136616.db2.gz SPXUCOFGKBFRSV-UHFFFAOYSA-N 1 2 478.547 3.074 1 0 JGAFLO O=C(CN1CCN(c2ncnc3c2C[N@@H+](Cc2ccccc2)CC3)CC1)Nc1cc(F)ccc1F ZINC000039301668 563136617 /nfs/dbraw/zinc/13/66/17/563136617.db2.gz SPXUCOFGKBFRSV-UHFFFAOYSA-N 1 2 478.547 3.074 1 0 JGAFLO Cn1nc(C(C)(C)C)cc1C(=O)C(=O)Nc1ccc(OCC[NH+]2CCOCC2)c2ccccc12 ZINC000040413062 563141074 /nfs/dbraw/zinc/14/10/74/563141074.db2.gz DBGFKAQCBIFIOK-UHFFFAOYSA-N 1 2 464.566 3.403 1 0 JGAFLO CCN(CC)c1nc(NCCNC(=O)c2cc(OC)c(OC)c(OC)c2)c2ccccc2[nH+]1 ZINC000040465572 563144225 /nfs/dbraw/zinc/14/42/25/563144225.db2.gz DBQUIRQQHIFYSA-UHFFFAOYSA-N 1 2 453.543 3.344 1 0 JGAFLO COc1cc(NC(=O)[C@@H]2CS[C@@H](c3cc(OC)c(OC)c(OC)c3)[NH2+]2)cc(OC)c1OC ZINC000040861582 563150184 /nfs/dbraw/zinc/15/01/84/563150184.db2.gz CCFJIHWCSKIUOU-FPTDNZKUSA-N 1 2 464.540 3.081 1 0 JGAFLO COc1ccc(-c2ccc3nc(NCC[NH+]4CCOCC4)c(=O)n(CC4CCCCC4)c3n2)cn1 ZINC000043076605 563166731 /nfs/dbraw/zinc/16/67/31/563166731.db2.gz HOMJGWXHCJJBEQ-UHFFFAOYSA-N 1 2 478.597 3.187 1 0 JGAFLO C[N@@H+]1CCc2nc(C(=O)Nc3c(CNC(=O)c4ccc(Cl)s4)cccc3C(N)=O)sc2C1 ZINC000043198288 563168460 /nfs/dbraw/zinc/16/84/60/563168460.db2.gz XUDVRABPAHPGCF-UHFFFAOYSA-N 1 2 490.010 3.127 1 0 JGAFLO C[N@H+]1CCc2nc(C(=O)Nc3c(CNC(=O)c4ccc(Cl)s4)cccc3C(N)=O)sc2C1 ZINC000043198288 563168462 /nfs/dbraw/zinc/16/84/62/563168462.db2.gz XUDVRABPAHPGCF-UHFFFAOYSA-N 1 2 490.010 3.127 1 0 JGAFLO COc1ccc(CCNc2nc(NCCCn3cc[nH+]c3)ncc2C(=O)NCC(C)C)cc1OC ZINC000045370865 563193698 /nfs/dbraw/zinc/19/36/98/563193698.db2.gz IKLAPAHQBDXLPX-UHFFFAOYSA-N 1 2 481.601 3.233 1 0 JGAFLO COc1cc(C(=O)O[C@@H]2C[N@H+](C)CC[C@@H]2c2c(=O)cc(O)c3c(O)cc(C)oc2-3)cc(OC)c1OC ZINC000049013690 563197056 /nfs/dbraw/zinc/19/70/56/563197056.db2.gz HVKVOCXJBCFWGR-YCRPNKLZSA-N 1 2 499.516 3.183 1 0 JGAFLO COc1cc(C(=O)O[C@@H]2C[N@@H+](C)CC[C@@H]2c2c(=O)cc(O)c3c(O)cc(C)oc2-3)cc(OC)c1OC ZINC000049013690 563197058 /nfs/dbraw/zinc/19/70/58/563197058.db2.gz HVKVOCXJBCFWGR-YCRPNKLZSA-N 1 2 499.516 3.183 1 0 JGAFLO COc1cc(C(=O)O[C@@H]2C[N@H+](C)CC[C@@H]2c2c(O)cc(=O)c3c(O)cc(C)oc2-3)cc(OC)c1OC ZINC000049013690 563197060 /nfs/dbraw/zinc/19/70/60/563197060.db2.gz HVKVOCXJBCFWGR-YCRPNKLZSA-N 1 2 499.516 3.183 1 0 JGAFLO COc1cc(C(=O)O[C@@H]2C[N@@H+](C)CC[C@@H]2c2c(O)cc(=O)c3c(O)cc(C)oc2-3)cc(OC)c1OC ZINC000049013690 563197061 /nfs/dbraw/zinc/19/70/61/563197061.db2.gz HVKVOCXJBCFWGR-YCRPNKLZSA-N 1 2 499.516 3.183 1 0 JGAFLO CCN(C(=O)[C@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/[NH+](C)C)C1)c1cccc(C)c1 ZINC000059545804 563209056 /nfs/dbraw/zinc/20/90/56/563209056.db2.gz OMTVBUJWMBEVHV-XUDAUXSOSA-N 1 2 460.600 3.278 1 0 JGAFLO C[C@@H]1C[N@H+](CC2(c3ccncc3)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000096901670 581094865 /nfs/dbraw/zinc/09/48/65/581094865.db2.gz AWPVHYLYCREWTR-UTKZUKDTSA-N 1 2 483.556 3.278 1 0 JGAFLO C[C@@H]1C[N@@H+](CC2(c3ccncc3)CC2)CCN1S(=O)(=O)c1ccc([C@](C)(O)C(F)(F)F)cc1 ZINC000096901670 581094866 /nfs/dbraw/zinc/09/48/66/581094866.db2.gz AWPVHYLYCREWTR-UTKZUKDTSA-N 1 2 483.556 3.278 1 0 JGAFLO C[NH2+]Cc1cccc(Cc2cc(-c3oc4cc(O)cc(OCCO)c4c(=O)c3O)ccc2O)c1 ZINC000085569435 291496526 /nfs/dbraw/zinc/49/65/26/291496526.db2.gz QECUHXHFVXAXSZ-UHFFFAOYSA-N 1 2 463.486 3.258 1 0 biogenic,in-vitro JGAFLO O=c1nc2[nH]c3ccc(OCCCS(=O)(=O)C4CC[NH+](Cc5ccccc5)CC4)cc3cc-2[nH]1 ZINC000003783576 562927917 /nfs/dbraw/zinc/92/79/17/562927917.db2.gz CYNLUDDXRYEKAU-UHFFFAOYSA-N 1 2 480.590 3.253 1 0 JGAFLO C=C1C(NCCC[NH+]2CCN(c3ccc(F)cc3)CC2)=NS(=O)(=O)C1c1ccc(C)cc1 ZINC000008587647 562941241 /nfs/dbraw/zinc/94/12/41/562941241.db2.gz OFNOFCBQUBQBSW-UHFFFAOYSA-N 1 2 456.587 3.409 1 0 JGAFLO O=C(Cn1c(Cl)cnc(NCC(F)(F)c2ccccn2)c1=O)NCc1ccccc1-c1[nH]cc[nH+]1 ZINC000013579382 562975630 /nfs/dbraw/zinc/97/56/30/562975630.db2.gz AUEBHBOXGGTNCG-UHFFFAOYSA-N 1 2 499.909 3.202 1 0 JGAFLO CCOc1ccc(-c2cn([C@@H]3OC[C@@H](O)[C@H]3O)c3nc[nH+]c(Nc4ccccc4OC)c23)cc1 ZINC000013674255 562983042 /nfs/dbraw/zinc/98/30/42/562983042.db2.gz MIQAOHJLEVIQRH-OPJGWUQDSA-N 1 2 462.506 3.500 1 0 JGAFLO COc1ccccc1N1CC[NH+](CCc2nn3c(nc4sc(C)c(C)c4c3=O)s2)CC1 ZINC000013761041 562989806 /nfs/dbraw/zinc/98/98/06/562989806.db2.gz LLKHQZSBKILTLO-UHFFFAOYSA-N 1 2 455.609 3.356 1 0 JGAFLO O=C1N(CCO)CCN1CC[NH+]1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3cc(Cl)ccc32)CC1 ZINC000026667602 563033136 /nfs/dbraw/zinc/03/31/36/563033136.db2.gz YIZGWMMUCQTBCT-NOZRDPDXSA-N 1 2 487.019 3.403 1 0 JGAFLO CC(=O)N1CCC(C(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000028004367 563054461 /nfs/dbraw/zinc/05/44/61/563054461.db2.gz CHCGFVNHRVYCBU-RUZDIDTESA-N 1 2 467.013 3.326 1 0 JGAFLO CCCCCC(=O)n1c2cscc2c(=O)n(CC[NH+]2CCN(c3ccccc3OC)CC2)c1=O ZINC000029478198 563105110 /nfs/dbraw/zinc/10/51/10/563105110.db2.gz IOHCENZOOHMBFA-UHFFFAOYSA-N 1 2 484.622 3.276 1 0 JGAFLO O=S1(=O)c2ccccc2C(O)=CN1CC[NH+]1CCC(Cc2c[nH]c3ccc(F)cc23)CC1 ZINC000029557069 563106746 /nfs/dbraw/zinc/10/67/46/563106746.db2.gz VISZRFZLLAFGLJ-UHFFFAOYSA-N 1 2 455.555 3.449 1 0 JGAFLO Cc1ccc(S(=O)(=O)N[C@@H]2CC[N@H+](CCNC(=O)Nc3cc(C)nc4ccccc43)C2)cc1 ZINC000034377195 563113457 /nfs/dbraw/zinc/11/34/57/563113457.db2.gz IESIXTCSBQUUSJ-LJQANCHMSA-N 1 2 467.595 3.026 1 0 JGAFLO Cc1ccc(S(=O)(=O)N[C@@H]2CC[N@@H+](CCNC(=O)Nc3cc(C)nc4ccccc43)C2)cc1 ZINC000034377195 563113459 /nfs/dbraw/zinc/11/34/59/563113459.db2.gz IESIXTCSBQUUSJ-LJQANCHMSA-N 1 2 467.595 3.026 1 0 JGAFLO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@@H+]1C[C@H](OC)C[C@@H]1C(N)=O ZINC000034799999 563115133 /nfs/dbraw/zinc/11/51/33/563115133.db2.gz YFQAPABPZZSLEM-FZKQIMNGSA-N 1 2 459.909 3.249 1 0 JGAFLO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@H+]1C[C@H](OC)C[C@@H]1C(N)=O ZINC000034799999 563115135 /nfs/dbraw/zinc/11/51/35/563115135.db2.gz YFQAPABPZZSLEM-FZKQIMNGSA-N 1 2 459.909 3.249 1 0 JGAFLO COc1cc2[nH+]ccc(Oc3ccc(NC(=O)NCC(=O)N4CCCC4)nc3)c2cc1OC ZINC000035862171 563120879 /nfs/dbraw/zinc/12/08/79/563120879.db2.gz PSJWZNOEQQDVFH-UHFFFAOYSA-N 1 2 451.483 3.183 1 0 JGAFLO O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O)c1ccccc1C[NH+]1CCOCC1 ZINC000040563716 563145315 /nfs/dbraw/zinc/14/53/15/563145315.db2.gz NBCFKFUKUXVZQS-VWLOTQADSA-N 1 2 454.530 3.064 1 0 JGAFLO COCCNS(=O)(=O)c1ccc(Nc2nccc(-c3c[nH+]c(C)n3C3CCCC3)n2)cc1 ZINC000040939031 563158630 /nfs/dbraw/zinc/15/86/30/563158630.db2.gz QFILLEUWIHDSLQ-UHFFFAOYSA-N 1 2 456.572 3.432 1 0 JGAFLO Cc1cc(OCC[NH+]2CCOCC2)ccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-] ZINC000043120469 563167444 /nfs/dbraw/zinc/16/74/44/563167444.db2.gz PRIXMKFORFZRFU-UHFFFAOYSA-N 1 2 469.488 3.098 1 0 JGAFLO CCn1nnc2c1nc(-c1ccc(NC(=O)Nc3cc[nH+]c(C)c3)cc1)nc2N1CCOCC1 ZINC000045338482 563190810 /nfs/dbraw/zinc/19/08/10/563190810.db2.gz IPVLXKJQJCLTKU-UHFFFAOYSA-N 1 2 459.514 3.092 1 0 JGAFLO C[C@@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1 ZINC000045356803 563192536 /nfs/dbraw/zinc/19/25/36/563192536.db2.gz OWDPXHBMBWIJAY-NRFANRHFSA-N 1 2 467.577 3.270 1 0 JGAFLO CCN(C(=O)[C@@H]1CCCN(S(=O)(=O)c2c(C)noc2/C=C/[NH+](C)C)C1)c1cccc(C)c1 ZINC000059545802 563209071 /nfs/dbraw/zinc/20/90/71/563209071.db2.gz OMTVBUJWMBEVHV-XYDKVEKUSA-N 1 2 460.600 3.278 1 0 JGAFLO C=C1C(NCCC[NH+]2CCN(c3ccccc3F)CC2)=NS(=O)(=O)C1c1ccc(C)cc1 ZINC000008587646 194457359 /nfs/dbraw/zinc/45/73/59/194457359.db2.gz ZGBHUOHTTUOUBB-UHFFFAOYSA-N 1 2 456.587 3.409 1 0 JGAFLO COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)C[N@@H+](Cc1cc3c(c(OC)c1)OCO3)CCO2 ZINC000011972744 562958052 /nfs/dbraw/zinc/95/80/52/562958052.db2.gz RAACWKVYYNBBOT-NRFANRHFSA-N 1 2 468.550 3.346 1 0 JGAFLO COC(=O)[C@@H]1CCCCN1Cc1ccc2c(c1)C[N@H+](Cc1cc3c(c(OC)c1)OCO3)CCO2 ZINC000011972744 562958053 /nfs/dbraw/zinc/95/80/53/562958053.db2.gz RAACWKVYYNBBOT-NRFANRHFSA-N 1 2 468.550 3.346 1 0 JGAFLO CCn1c(C)[nH+]c2cc(NS(=O)(=O)c3ccccc3)cc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)c21 ZINC000012078622 562959086 /nfs/dbraw/zinc/95/90/86/562959086.db2.gz NZIPPIIUQJUEQW-IYBDPMFKSA-N 1 2 456.568 3.415 1 0 JGAFLO C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CC[NH+](CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444771 562963982 /nfs/dbraw/zinc/96/39/82/562963982.db2.gz UKHVQZVXQRGRSL-GOSISDBHSA-N 1 2 459.587 3.106 1 0 JGAFLO 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COc1ccc2ccc(S(=O)(=O)N[C@@H]3CCN(Cc4ccc5[nH+]c(N)ccc5c4)C3=O)cc2c1 ZINC000026575261 563030401 /nfs/dbraw/zinc/03/04/01/563030401.db2.gz QTMHKYIZBVUMKD-HSZRJFAPSA-N 1 2 476.558 3.058 1 0 JGAFLO NC(=O)N1CCC[C@@H](CC(=O)N2CC[NH+]([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000027989928 563053934 /nfs/dbraw/zinc/05/39/34/563053934.db2.gz ZFMMYZMTTNRMCF-BVZFJXPGSA-N 1 2 482.028 3.248 1 0 JGAFLO CC(=O)N1CCCC[C@@H]1C(=O)N1CC[NH+]([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027992332 563054000 /nfs/dbraw/zinc/05/40/00/563054000.db2.gz BWQYCUPCQXPEBS-ILBGXUMGSA-N 1 2 467.013 3.468 1 0 JGAFLO NC(=O)N1CCC(CC(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)CC1 ZINC000027993460 563054120 /nfs/dbraw/zinc/05/41/20/563054120.db2.gz GKZBFLPYHBVNAH-RUZDIDTESA-N 1 2 482.028 3.248 1 0 JGAFLO COc1ccc(Cl)cc1N1CC[NH+](CCn2c(=O)[nH]c3c4ccccc4sc3c2=O)CC1 ZINC000028604128 563071577 /nfs/dbraw/zinc/07/15/77/563071577.db2.gz CQVOUGAYKKUSBQ-UHFFFAOYSA-N 1 2 470.982 3.389 1 0 JGAFLO 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ZINC000040952937 563160067 /nfs/dbraw/zinc/16/00/67/563160067.db2.gz VNWUBGXXAPOYKJ-SNVBAGLBSA-N 1 2 458.300 3.380 1 0 JGAFLO COc1cc([C@H](O)[C@@H]2CNC(=N)N([C@@H](C)c3ccc(F)cc3)C2=O)ccc1-n1c[nH+]c(C)c1 ZINC000058584015 563207999 /nfs/dbraw/zinc/20/79/99/563207999.db2.gz YNUVMEAHUNFWMQ-OHEPNIRZSA-N 1 2 451.502 3.106 1 0 JGAFLO CCCOc1c2c(cc3c1C(=CCn1cc[nH+]c1)C=C(C(=O)OCC)O3)O[C@H](C(C)(C)O)C2 ZINC000085595028 291494921 /nfs/dbraw/zinc/49/49/21/291494921.db2.gz MBMAGWHZWCQLMV-GSWGVQEBSA-O 1 2 455.531 3.088 1 0 biogenic,in-vitro JGAFLO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CCC[N@@H+]4[C@@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 ZINC000020502669 521483900 /nfs/dbraw/zinc/48/39/00/521483900.db2.gz YVJLMBZWDDLOBM-PLACYPQZSA-N 1 2 466.921 3.352 1 0 JGAFLO CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H]4CCC[N@H+]4[C@@H](C(=O)c4ccc(Cl)cc4)[C@@H]3C2=O)cc1 ZINC000020502669 521483908 /nfs/dbraw/zinc/48/39/08/521483908.db2.gz YVJLMBZWDDLOBM-PLACYPQZSA-N 1 2 466.921 3.352 1 0 JGAFLO COc1cc2c(cc1OC)[C@H](C(=O)N1CCN(c3cccc[nH+]3)CC1)[C@@H](c1cccs1)N(C)C2=O ZINC000004034576 562931925 /nfs/dbraw/zinc/93/19/25/562931925.db2.gz BOQOLSYFGOITFG-BJKOFHAPSA-N 1 2 492.601 3.420 3 0 JGAFLO CC[C@H](c1nnnn1CCOC)[N@@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000008772966 562954871 /nfs/dbraw/zinc/95/48/71/562954871.db2.gz ZXHQXEOCQHRWJK-SIKLNZKXSA-N 1 2 454.575 3.322 3 0 JGAFLO CC[C@H](c1nnnn1CCOC)[N@H+](Cc1cc2c(C)cc(C)cc2[nH]c1=O)C[C@@H]1CCCO1 ZINC000008772966 562954873 /nfs/dbraw/zinc/95/48/73/562954873.db2.gz ZXHQXEOCQHRWJK-SIKLNZKXSA-N 1 2 454.575 3.322 3 0 JGAFLO COc1cc2c(cc1OC)C[N@H+](CCNC(=O)c1cc(Br)cc(OC)c1OC)CC2 ZINC000013588502 562977616 /nfs/dbraw/zinc/97/76/16/562977616.db2.gz GSHZYENJHIPEJJ-UHFFFAOYSA-N 1 2 479.371 3.272 1 0 JGAFLO COc1cc2c(cc1OC)C[N@@H+](CCNC(=O)c1cc(Br)cc(OC)c1OC)CC2 ZINC000013588502 562977617 /nfs/dbraw/zinc/97/76/17/562977617.db2.gz GSHZYENJHIPEJJ-UHFFFAOYSA-N 1 2 479.371 3.272 1 0 JGAFLO Nc1nc(NC[C@H]2CCC[N@@H+]2Cc2c(F)ccc(F)c2Cl)nc2nc(-c3ccco3)nn21 ZINC000013612506 562979583 /nfs/dbraw/zinc/97/95/83/562979583.db2.gz BNPQDAJGAHEURJ-LLVKDONJSA-N 1 2 460.876 3.370 1 0 JGAFLO Nc1nc(NC[C@H]2CCC[N@H+]2Cc2c(F)ccc(F)c2Cl)nc2nc(-c3ccco3)nn21 ZINC000013612506 562979584 /nfs/dbraw/zinc/97/95/84/562979584.db2.gz BNPQDAJGAHEURJ-LLVKDONJSA-N 1 2 460.876 3.370 1 0 JGAFLO COC(=O)[C@@H](CC(C)C)NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(OC)c(O)c(OC)c2)[NH2+]1 ZINC000028249301 563058957 /nfs/dbraw/zinc/05/89/57/563058957.db2.gz UHLHBKKCBMZAHH-MIZPHKNDSA-N 1 2 495.576 3.198 1 0 JGAFLO COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1Cc2c3ccccc3[nH]c2[C@@H](c2cc(OC)c(O)c(OC)c2)[NH2+]1 ZINC000028254042 563059109 /nfs/dbraw/zinc/05/91/09/563059109.db2.gz UHLHBKKCBMZAHH-SXWKCWPCSA-N 1 2 495.576 3.198 1 0 JGAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C=C/c4ccc(F)cc4)CC3)[C@H]1CO2 ZINC000028654969 563074292 /nfs/dbraw/zinc/07/42/92/563074292.db2.gz CVKQUGPVDVFRAT-ZVIPYRPESA-N 1 2 467.541 3.285 1 0 JGAFLO Cc1ccccc1NC(=O)c1ccc(F)c(S(=O)(=O)N2CCN(c3cccc[nH+]3)CC2)c1 ZINC000036372023 563127304 /nfs/dbraw/zinc/12/73/04/563127304.db2.gz NDUWSYNOQKQGKK-UHFFFAOYSA-N 1 2 454.527 3.292 3 0 JGAFLO O=C(NCC[N@@H+]1CCCN(C[C@@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1 ZINC000040421976 563141763 /nfs/dbraw/zinc/14/17/63/563141763.db2.gz RNPCOHCWKNMBRI-HSZRJFAPSA-N 1 2 488.588 3.451 1 0 JGAFLO O=C(NCC[N@H+]1CCCN(C[C@@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1 ZINC000040421976 563141764 /nfs/dbraw/zinc/14/17/64/563141764.db2.gz RNPCOHCWKNMBRI-HSZRJFAPSA-N 1 2 488.588 3.451 1 0 JGAFLO C[C@](O)(CO)c1ccc(N2CCN(c3nnc(Cc4ccccc4)c4ccccc43)CC2)[nH+]c1 ZINC000040423816 563142512 /nfs/dbraw/zinc/14/25/12/563142512.db2.gz WMJOBCUAFQWMLG-MHZLTWQESA-N 1 2 455.562 3.142 1 0 JGAFLO COc1cc(C(C)C)c(Oc2c[nH+]c(NC[C@@H](C)O)nc2N)cc1I ZINC000040952939 563160058 /nfs/dbraw/zinc/16/00/58/563160058.db2.gz LASOJZQWBVFRTA-SNVBAGLBSA-N 1 2 458.300 3.380 1 0 JGAFLO Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCC[N@@H+]1CCNC(=O)C1 ZINC000049045692 563199360 /nfs/dbraw/zinc/19/93/60/563199360.db2.gz UQTDTHGIIVZRES-UHFFFAOYSA-N 1 2 487.482 3.169 1 0 JGAFLO Cn1nccc1-c1cc(NC(=O)c2cccc(C(F)(F)F)c2)ccc1OCC[N@H+]1CCNC(=O)C1 ZINC000049045692 563199361 /nfs/dbraw/zinc/19/93/61/563199361.db2.gz UQTDTHGIIVZRES-UHFFFAOYSA-N 1 2 487.482 3.169 1 0 JGAFLO COC(=O)[C@]1(CC(C)C)[NH2+][C@H](c2ccc(-c3ccc(C(C)=O)cc3)cc2)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000061704717 563209610 /nfs/dbraw/zinc/20/96/10/563209610.db2.gz AYTDLRHXHHWSDL-DVAKJLRASA-N 1 2 462.546 3.389 3 0 JGAFLO C/C=C(\CCO)C(=O)OC(C)(C)[C@]1(Cc2cc[nH+]c(N)c2)Cc2cc3ccc(=O)oc3cc2O1 ZINC000085594681 560064331 /nfs/dbraw/zinc/06/43/31/560064331.db2.gz FXXXILWHRJTRFZ-KABJVABESA-N 1 2 464.518 3.337 1 0 biogenic,in-vitro JGAFLO COC(=O)c1c2c(sc1S(=O)(=O)N1CCCN(C)CC1)C[N@@H+](C[C@H](C)c1ccccc1)CC2 ZINC000012052571 562959047 /nfs/dbraw/zinc/95/90/47/562959047.db2.gz AWYNYLVBVRFPED-SFHVURJKSA-N 1 2 491.679 3.023 1 0 JGAFLO COC(=O)c1c2c(sc1S(=O)(=O)N1CCCN(C)CC1)C[N@H+](C[C@H](C)c1ccccc1)CC2 ZINC000012052571 562959048 /nfs/dbraw/zinc/95/90/48/562959048.db2.gz AWYNYLVBVRFPED-SFHVURJKSA-N 1 2 491.679 3.023 1 0 JGAFLO CC1(C)C[NH+]=C(c2cccc(Oc3cc(C(=O)[O-])cc(Oc4cc(C(N)=[NH2+])ccc4O)n3)c2)N1 ZINC000013474071 562966586 /nfs/dbraw/zinc/96/65/86/562966586.db2.gz DKSXNOFSIREOJY-UHFFFAOYSA-N 1 2 461.478 3.482 1 0 JGAFLO CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1ccc(C[NH+]2CCOCC2)cc1 ZINC000014974816 563010094 /nfs/dbraw/zinc/01/00/94/563010094.db2.gz POHJRGFOMQYAJC-UHFFFAOYSA-N 1 2 456.930 3.390 1 0 JGAFLO COc1ccccc1C(=O)N1CCC[C@@H](c2nc(SCC[NH+]3CCOCC3)ncc2C)C1 ZINC000020209364 563015879 /nfs/dbraw/zinc/01/58/79/563015879.db2.gz IDIJTKRFKDNZJH-LJQANCHMSA-N 1 2 456.612 3.238 1 0 JGAFLO Cc1nc2cc(OC[C@H](O)C[NH+]3CCN(CC(=O)Nc4cccc5[nH]ccc54)CC3)ccc2s1 ZINC000022932416 563018555 /nfs/dbraw/zinc/01/85/55/563018555.db2.gz QLWUFJMNMTWXBL-GOSISDBHSA-N 1 2 479.606 3.082 1 0 JGAFLO COc1cccc(C(=O)N2CCC[C@H](c3nc(SCC[NH+]4CCOCC4)ncc3C)C2)c1 ZINC000023129795 563019912 /nfs/dbraw/zinc/01/99/12/563019912.db2.gz DFMAKBLTLXDUAQ-FQEVSTJZSA-N 1 2 456.612 3.238 1 0 JGAFLO COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CC[N@@H+](Cc1ccc(F)cc1Cl)CC2 ZINC000023130086 563019974 /nfs/dbraw/zinc/01/99/74/563019974.db2.gz RSDRFDUTSFRRDW-UHFFFAOYSA-N 1 2 459.905 3.231 1 0 JGAFLO COc1cc(=O)n2c(c1C(=O)NCc1ccco1)CC[N@H+](Cc1ccc(F)cc1Cl)CC2 ZINC000023130086 563019976 /nfs/dbraw/zinc/01/99/76/563019976.db2.gz RSDRFDUTSFRRDW-UHFFFAOYSA-N 1 2 459.905 3.231 1 0 JGAFLO COc1nsnc1N1CC[NH+](C[C@@H](Cc2ccccc2)N(C)C(=O)c2ccccc2)CC1 ZINC000026013227 563021791 /nfs/dbraw/zinc/02/17/91/563021791.db2.gz SJOFPXWNHBZWOX-OAQYLSRUSA-N 1 2 451.596 3.052 1 0 JGAFLO COc1cc2c(cc1OC)C1=NO[C@@H](CN3CC[NH+](C/C=C/c4cccc(F)c4)CC3)[C@@H]1CO2 ZINC000026730263 563034176 /nfs/dbraw/zinc/03/41/76/563034176.db2.gz WNCGPEYSCDVJNB-UHRPABQZSA-N 1 2 467.541 3.285 1 0 JGAFLO COc1cc2c(cc1OC)C1=NO[C@@H](C[NH+]3CCN(C/C=C/c4cccc(F)c4)CC3)[C@@H]1CO2 ZINC000026730263 563034177 /nfs/dbraw/zinc/03/41/77/563034177.db2.gz WNCGPEYSCDVJNB-UHRPABQZSA-N 1 2 467.541 3.285 1 0 JGAFLO CC(=O)N1CCC[C@@H](C(=O)N2CC[NH+]([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028005393 563054521 /nfs/dbraw/zinc/05/45/21/563054521.db2.gz XIXHYXVYAJENTI-PXDATVDWSA-N 1 2 467.013 3.326 1 0 JGAFLO CSN(C=S)C[C@H]1CN(c2ccc(N3CCN(c4cccc[nH+]4)CC3)c(F)c2)C(=O)O1 ZINC000028364266 563061940 /nfs/dbraw/zinc/06/19/40/563061940.db2.gz BRUGPVZHDKRJPB-KRWDZBQOSA-N 1 2 461.588 3.410 1 0 JGAFLO CCN([C@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)c[nH+]2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028816004 563079393 /nfs/dbraw/zinc/07/93/93/563079393.db2.gz IBJLZYJYUAAMNF-DEOSSOPVSA-N 1 2 490.633 3.463 1 0 JGAFLO CN([C@@H]1Cc2cc(-c3ccccc3)ccc2N(Cc2cn(C)c[nH+]2)C1)S(=O)(=O)c1cn(C)cn1 ZINC000028815998 563079438 /nfs/dbraw/zinc/07/94/38/563079438.db2.gz WSCFAGXSIPLBBY-HSZRJFAPSA-N 1 2 476.606 3.073 1 0 JGAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2sc(C[N@H+](C)C[C@@H](O)c3cnccn3)cc21 ZINC000028822521 563081087 /nfs/dbraw/zinc/08/10/87/563081087.db2.gz MWCVTXKYFQJPGY-OAQYLSRUSA-N 1 2 498.008 3.139 1 0 JGAFLO Cn1cc(C(=O)NCc2ccc(Cl)cc2)c(=O)c2sc(C[N@@H+](C)C[C@@H](O)c3cnccn3)cc21 ZINC000028822521 563081088 /nfs/dbraw/zinc/08/10/88/563081088.db2.gz MWCVTXKYFQJPGY-OAQYLSRUSA-N 1 2 498.008 3.139 1 0 JGAFLO Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CC[N@H+](Cc2ccc(Br)cc2)C1 ZINC000029125740 563094904 /nfs/dbraw/zinc/09/49/04/563094904.db2.gz KKSLFTHPHPPNHS-MRXNPFEDSA-N 1 2 499.331 3.171 1 0 JGAFLO Nc1ccc(C(F)(F)F)cc1C(=O)NCC(=O)N[C@@H]1CC[N@@H+](Cc2ccc(Br)cc2)C1 ZINC000029125740 563094905 /nfs/dbraw/zinc/09/49/05/563094905.db2.gz KKSLFTHPHPPNHS-MRXNPFEDSA-N 1 2 499.331 3.171 1 0 JGAFLO Nc1ccccc1NC(=O)c1ccc(CNc2nc(N)[nH+]c(NC3Cc4ccccc4C3)n2)cc1 ZINC000029127864 563095945 /nfs/dbraw/zinc/09/59/45/563095945.db2.gz WEGZAQQQNAZHTD-UHFFFAOYSA-N 1 2 466.549 3.480 1 0 JGAFLO Nc1ccccc1NC(=O)c1ccc(CNc2nc(NC3Cc4ccccc4C3)nc(N)[nH+]2)cc1 ZINC000029127864 563095946 /nfs/dbraw/zinc/09/59/46/563095946.db2.gz WEGZAQQQNAZHTD-UHFFFAOYSA-N 1 2 466.549 3.480 1 0 JGAFLO Nc1ccccc1NC(=O)c1ccc(CNc2nc(N)nc(NC3Cc4ccccc4C3)[nH+]2)cc1 ZINC000029127864 563095947 /nfs/dbraw/zinc/09/59/47/563095947.db2.gz WEGZAQQQNAZHTD-UHFFFAOYSA-N 1 2 466.549 3.480 1 0 JGAFLO O=C(C[N@@H+]1CC[C@H](NC(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1 ZINC000029397149 563102282 /nfs/dbraw/zinc/10/22/82/563102282.db2.gz MPEMKOPWGHCHBU-OIKPOIBNSA-N 1 2 486.591 3.482 1 0 JGAFLO O=C(C[N@H+]1CC[C@H](NC(=O)c2ccccc2)C1)N[C@H]1CCc2cc(F)ccc2[C@H]1Cc1cccnc1 ZINC000029397149 563102284 /nfs/dbraw/zinc/10/22/84/563102284.db2.gz MPEMKOPWGHCHBU-OIKPOIBNSA-N 1 2 486.591 3.482 1 0 JGAFLO CN(C(=O)c1ccc(-c2ccc(F)cc2)nc1)[C@H]1CCc2cc(C[N@@H+]3CCNC(=O)C3)ccc2C1 ZINC000038149887 563132262 /nfs/dbraw/zinc/13/22/62/563132262.db2.gz YJAPXTJNXJHOJK-VWLOTQADSA-N 1 2 472.564 3.449 1 0 JGAFLO CN(C(=O)c1ccc(-c2ccc(F)cc2)nc1)[C@H]1CCc2cc(C[N@H+]3CCNC(=O)C3)ccc2C1 ZINC000038149887 563132264 /nfs/dbraw/zinc/13/22/64/563132264.db2.gz YJAPXTJNXJHOJK-VWLOTQADSA-N 1 2 472.564 3.449 1 0 JGAFLO COc1ccc([C@H]2[C@@H](C)C(=O)C[C@@H](c3ccc(OC)cc3)N2C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000040406806 563140183 /nfs/dbraw/zinc/14/01/83/563140183.db2.gz XVFSJTAUHZXSRW-KKCLFWLVSA-N 1 2 465.594 3.171 1 0 JGAFLO COc1ccc([C@H]2[C@H](C)C(=O)C[C@@H](c3ccc(OC)cc3)N2C(=O)CN2CC[NH+](C)CC2)cc1 ZINC000040406809 563140263 /nfs/dbraw/zinc/14/02/63/563140263.db2.gz XVFSJTAUHZXSRW-BNAYCWRJSA-N 1 2 465.594 3.171 1 0 JGAFLO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@H+]2CC(=O)NCc2ccno2)cc1OC ZINC000040424110 563142638 /nfs/dbraw/zinc/14/26/38/563142638.db2.gz YJHYFEBHYQUJOB-OAQYLSRUSA-N 1 2 481.549 3.167 1 0 JGAFLO COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CC[N@@H+]2CC(=O)NCc2ccno2)cc1OC ZINC000040424110 563142639 /nfs/dbraw/zinc/14/26/39/563142639.db2.gz YJHYFEBHYQUJOB-OAQYLSRUSA-N 1 2 481.549 3.167 1 0 JGAFLO O=C(NCC[N@@H+]1CCCN(C[C@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1 ZINC000040951657 563159702 /nfs/dbraw/zinc/15/97/02/563159702.db2.gz RNPCOHCWKNMBRI-QHCPKHFHSA-N 1 2 488.588 3.451 1 0 JGAFLO O=C(NCC[N@H+]1CCCN(C[C@H]2COc3ccccc3O2)CC1)c1cccnc1Oc1ccccc1 ZINC000040951657 563159703 /nfs/dbraw/zinc/15/97/03/563159703.db2.gz RNPCOHCWKNMBRI-QHCPKHFHSA-N 1 2 488.588 3.451 1 0 JGAFLO Cc1noc(C)c1-c1ccc2nc(NCC[NH+]3CCOCC3)c(=O)n(CC3CCCCC3)c2n1 ZINC000042989851 563163936 /nfs/dbraw/zinc/16/39/36/563163936.db2.gz HYXSOCPVVNKWLZ-UHFFFAOYSA-N 1 2 466.586 3.388 1 0 JGAFLO C[C@@H](C[NH+]1CCN(c2ncccn2)CC1)NC(=O)c1cc2c(-c3ccccc3F)nn(C)c2s1 ZINC000045388148 563194727 /nfs/dbraw/zinc/19/47/27/563194727.db2.gz KIKMNRZVMPRQCN-INIZCTEOSA-N 1 2 479.585 3.171 1 0 JGAFLO CN1CC[NH+](Cc2c3c(nc4cc5c(cc42)OCCO5)-c2cc4ccccc4c(=O)n2C3)CC1 ZINC000058540835 563207075 /nfs/dbraw/zinc/20/70/75/563207075.db2.gz UBENEGZLBRQLCJ-UHFFFAOYSA-N 1 2 454.530 3.097 1 0 JGAFLO COc1cc2nc3c(c(C[NH+]4CCN(C)CC4)c2cc1OC)Cn1c-3cc2ccccc2c1=O ZINC000058580941 563207680 /nfs/dbraw/zinc/20/76/80/563207680.db2.gz SJBIOYDAMRNLMB-UHFFFAOYSA-N 1 2 456.546 3.343 1 0 JGAFLO