smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCCC[C@H](O)C[C@@H](CCc1cc(OC2CC[NH2+]CC2)c(O)cc1CO)OC(C)=O ZINC000085628398 291355007 /nfs/dbraw/zinc/35/50/07/291355007.db2.gz CLMAWDAECLOYPS-RBBKRZOGSA-N 1 0 437.577 3.211 1 0 biogenic,in-vitro IGAFRO CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C[NH+]2CCCC2)C1 ZINC000003800877 562938245 /nfs/dbraw/zinc/93/82/45/562938245.db2.gz NAILEPLTGOUWNK-MRXNPFEDSA-N 1 0 428.360 3.301 1 0 IGAFRO COC[C@H]1CCC[N@H+](Cc2ccc3c(c2)CN(C(=O)c2cnn(C(C)C)c2)CCO3)C1 ZINC000011969619 562979987 /nfs/dbraw/zinc/97/99/87/562979987.db2.gz OQEZYFTZFXROSL-FQEVSTJZSA-N 1 0 426.561 3.357 1 0 IGAFRO CCOC(=O)c1[nH]c2ccc(CCN3C(=O)c4ccccc4C3=O)cc2c1CC[NH+](C)C ZINC000013605917 562997259 /nfs/dbraw/zinc/99/72/59/562997259.db2.gz YMXWFSNFGRUCRB-UHFFFAOYSA-N 1 0 433.508 3.287 1 0 IGAFRO COc1cccc2c1[C@@H]1CC[N@H+](CCCCN3C(=O)c4ccccc4S3(=O)=O)C[C@H]1C2 ZINC000013733334 563002020 /nfs/dbraw/zinc/00/20/20/563002020.db2.gz DDRLEZIXSWVAIO-RTBURBONSA-N 1 0 440.565 3.282 1 0 IGAFRO Oc1ccc2c3c1O[C@H]1c4nc5ccccc5nc4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000013821971 563010141 /nfs/dbraw/zinc/01/01/41/563010141.db2.gz KASNFNADFKDSTB-IFKAHUTRSA-N 1 0 427.504 3.035 1 0 IGAFRO O=C(C1CCN(c2cc[nH+]cc2)CC1)N1CCN(Cc2ccc(Br)cc2)CC1 ZINC000013835774 563012248 /nfs/dbraw/zinc/01/22/48/563012248.db2.gz KIZDFPRICPPHRN-UHFFFAOYSA-N 1 0 443.389 3.405 1 0 IGAFRO COc1ccccc1N1CC[NH+](CCCNc2cc(-c3ccccc3)nn(C)c2=O)CC1 ZINC000013863387 563013261 /nfs/dbraw/zinc/01/32/61/563013261.db2.gz OKNLSDNUZNHITO-UHFFFAOYSA-N 1 0 433.556 3.080 1 0 IGAFRO CN(C)C(=O)c1cccc(-c2cc(N3C[C@H]([NH3+])[C@@H](c4cc(F)c(F)cc4F)C3)ncn2)c1 ZINC000014958744 563015981 /nfs/dbraw/zinc/01/59/81/563015981.db2.gz LUCRWOVIRFVMSM-UZLBHIALSA-N 1 0 441.457 3.194 1 0 IGAFRO C[NH+](C)Cc1ccc(/C=C/c2ncccc2C(=O)N[C@H](Cc2ccccc2)C(N)=O)cc1 ZINC000026467177 563032013 /nfs/dbraw/zinc/03/20/13/563032013.db2.gz OXQKFIHVHFGYRB-DKUDOZJNSA-N 1 0 428.536 3.140 1 0 IGAFRO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc([C@@H](O)C(N)=O)c2)c1F ZINC000026500929 563032768 /nfs/dbraw/zinc/03/27/68/563032768.db2.gz IGPMEYFQLIPWOY-QGZVFWFLSA-N 1 0 428.395 3.056 1 0 IGAFRO CN1CC[NH+]=C1c1ccc(NC(=O)c2nnnn2-c2cc3ccccc3cc2F)c(F)c1 ZINC000028234383 563051875 /nfs/dbraw/zinc/05/18/75/563051875.db2.gz FBHMZKMWVJUMTC-UHFFFAOYSA-N 1 0 433.422 3.038 1 0 IGAFRO O=C1NC(=O)C2(CC[NH+](Cc3ccc(-n4ccnc4)cc3)CC2)N1Cc1ccccc1F ZINC000028704461 563061783 /nfs/dbraw/zinc/06/17/83/563061783.db2.gz UZBSSSZMVKCYFL-UHFFFAOYSA-N 1 0 433.487 3.302 1 0 IGAFRO Cc1cc(N2C[C@@H](C)[NH2+][C@H](C)C2)c2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CCO2 ZINC000028948489 563069339 /nfs/dbraw/zinc/06/93/39/563069339.db2.gz KBGCRLAPUXASJS-HZPDHXFCSA-N 1 0 435.977 3.423 1 0 IGAFRO Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCN3CC[NH2+]CC3)nc21 ZINC000029133772 563076012 /nfs/dbraw/zinc/07/60/12/563076012.db2.gz WXBXPXOWTXUVBO-UHFFFAOYSA-N 1 0 447.370 3.010 1 0 IGAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCc1ccc(N(C)C)cc1)CC2 ZINC000029314932 563077609 /nfs/dbraw/zinc/07/76/09/563077609.db2.gz OCUWOGKKCNTFHQ-UHFFFAOYSA-N 1 0 439.600 3.262 1 0 IGAFRO CCOc1ccccc1OCC[NH2+][C@@H](C)Cc1cc2ccn(CCCO)c2c(C(N)=O)c1 ZINC000034353412 563086143 /nfs/dbraw/zinc/08/61/43/563086143.db2.gz LPAJCOGMIXSKKG-SFHVURJKSA-N 1 0 439.556 3.121 1 0 IGAFRO O=C1c2ccccc2[C@@](OCCN2CC[NH2+]CC2)(c2ccccc2)N1Cc1ccccc1 ZINC000035064348 563089090 /nfs/dbraw/zinc/08/90/90/563089090.db2.gz XKJRGWIKSJTTGT-MHZLTWQESA-N 1 0 427.548 3.466 1 0 IGAFRO COc1cccc2c1[C@H]1CC[N@H+](CCCCN3C(=O)c4ccccc4S3(=O)=O)C[C@@H]1C2 ZINC000036187742 563091821 /nfs/dbraw/zinc/09/18/21/563091821.db2.gz DDRLEZIXSWVAIO-OALUTQOASA-N 1 0 440.565 3.282 1 0 IGAFRO CCOc1ccc([C@H]2c3[nH]c4ccccc4c3C[C@@H]3C(=O)N(CC[NH+](C)C)C(=O)N32)cc1 ZINC000040860056 563107917 /nfs/dbraw/zinc/10/79/17/563107917.db2.gz TZEXHNZDUHCXPB-GGAORHGYSA-N 1 0 432.524 3.407 1 0 IGAFRO O=c1c2ccccc2cc2n1Cc1c-2nc2ccccc2c1C[NH2+]CCCN1CCOCC1 ZINC000040917806 563111563 /nfs/dbraw/zinc/11/15/63/563111563.db2.gz NPZQNXKTKDVMJQ-UHFFFAOYSA-N 1 0 440.547 3.390 1 0 IGAFRO O=C(NCc1cccc(-c2cccc(C(=O)N3CC[NH2+]CC3)c2)c1)c1ccc2c(c1)OCO2 ZINC000040954765 563114466 /nfs/dbraw/zinc/11/44/66/563114466.db2.gz CBXIVVZYUDSZRU-UHFFFAOYSA-N 1 0 443.503 3.058 1 0 IGAFRO [NH2+]=C1N[C@@](c2cccc(-c3cccnc3F)c2)(c2ccc3c(c2)OCCO3)C2=NCCCN12 ZINC000045245270 563126480 /nfs/dbraw/zinc/12/64/80/563126480.db2.gz WDVQMWDSGDTYIB-VWLOTQADSA-N 1 0 443.482 3.335 1 0 IGAFRO COc1ccc(C[NH2+]C2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NC2CCC2)cc1 ZINC000045302263 563129371 /nfs/dbraw/zinc/12/93/71/563129371.db2.gz DCGNZGSXQLIKNC-UHFFFAOYSA-N 1 0 443.613 3.377 1 0 IGAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc5c(n4)NCCC5)CC3)c2c1 ZINC000045323555 563130808 /nfs/dbraw/zinc/13/08/08/563130808.db2.gz RBBMMMJYPLTDJJ-VWLOTQADSA-N 1 0 447.583 3.284 1 0 IGAFRO Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@@H]2CCCN2[C@@]2(c3cc(C)ccc3NC2=O)[C@@H]2CCC[N@@H+]21 ZINC000058523812 563143908 /nfs/dbraw/zinc/14/39/08/563143908.db2.gz AJLWQLFSQWOCDO-LIOHBJMPSA-N 1 0 428.536 3.241 1 0 IGAFRO CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)[NH2+][C@]3(CCCN(CC4CCCCC4)C3=O)[C@H]2C1=O ZINC000061921226 563149230 /nfs/dbraw/zinc/14/92/30/563149230.db2.gz MXKVSHBFAXOQQO-PIXQIBFHSA-N 1 0 437.584 3.202 3 0 IGAFRO C[C@@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@]12[NH2+]C[C@@H](CO)C[C@@H]2O ZINC000064503779 563153802 /nfs/dbraw/zinc/15/38/02/563153802.db2.gz FBKQAVWTYDQPAB-FOWFDDMESA-N 1 0 447.660 3.310 1 0 IGAFRO CNC(=O)c1cnc(N2CCN(C3CC[NH+](Cc4cccs4)CC3)[C@@H](C)C2)c(Cl)c1 ZINC000066076692 563157615 /nfs/dbraw/zinc/15/76/15/563157615.db2.gz CJJZUZJVZHNJER-INIZCTEOSA-N 1 0 448.036 3.331 1 0 IGAFRO COc1ccccc1N1CC[NH+](C[C@H](O)CCNC(=O)c2cc3ccccc3s2)CC1 ZINC000066151567 563159569 /nfs/dbraw/zinc/15/95/69/563159569.db2.gz OUNYCNQDFAUREF-LJQANCHMSA-N 1 0 439.581 3.213 1 0 IGAFRO CCNc1nc2sc(-c3cccc([C@H](C)NC(=O)C[NH2+]CC)c3)nc2c2c1ncn2C ZINC000066251604 563159993 /nfs/dbraw/zinc/15/99/93/563159993.db2.gz UTBPDWDERXZGQX-ZDUSSCGKSA-N 1 0 437.573 3.464 1 0 IGAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)CC3(CCc4ccccc43)CC2=O)CC1 ZINC000072173643 563165190 /nfs/dbraw/zinc/16/51/90/563165190.db2.gz DIHJKGKNVGCNHJ-UHFFFAOYSA-N 1 0 447.579 3.241 1 0 IGAFRO Cc1cc(N)nc(C[C@@H]2C[NH2+]C[C@@H]2OCCNCC(F)(F)c2cc(F)cc(Cl)c2)c1 ZINC000072180949 563167024 /nfs/dbraw/zinc/16/70/24/563167024.db2.gz WCMZHGFWPJYQKM-KUHUBIRLSA-N 1 0 442.913 3.293 1 0 in-vitro IGAFRO COc1ccc([C@]2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])N3CC(F)(F)CN=C32)cc1 ZINC000073294944 563172004 /nfs/dbraw/zinc/17/20/04/563172004.db2.gz VTIOIFVOIUBNKP-HSZRJFAPSA-N 1 0 434.450 3.074 1 0 IGAFRO CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CC[N@@H+]1CC[C@@H]2c3ccccc3CC[C@@H]2C1 ZINC000084726389 563178168 /nfs/dbraw/zinc/17/81/68/563178168.db2.gz CQGJHTXIGRREAM-VTZPFEBOSA-N 1 0 431.580 3.475 1 0 IGAFRO CCCS(=O)(=O)NCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@H]([NH+]1CCOCC1)CC2 ZINC000088261047 563180260 /nfs/dbraw/zinc/18/02/60/563180260.db2.gz PHIZGZHMUCAEAL-LOSJGSFVSA-N 1 0 442.625 3.489 1 0 IGAFRO COc1ccc2ccn(S(=O)(=O)c3ccc(OC)c(NC4CC[NH+](C)CC4)c3)c2c1 ZINC000095564688 563183162 /nfs/dbraw/zinc/18/31/62/563183162.db2.gz XIFTWRNWMDEPMA-UHFFFAOYSA-N 1 0 429.542 3.402 1 0 IGAFRO CNc1cc(-c2cc(NC(=O)[C@H](Cc3ccccc3)[NH2+]Cc3cncs3)n(C)n2)ccn1 ZINC000096284453 563197265 /nfs/dbraw/zinc/19/72/65/563197265.db2.gz SVSIQPATYGZVGT-FQEVSTJZSA-N 1 0 447.568 3.320 1 0 IGAFRO CCC(CC)COc1nc(N)c2c(n1)N(Cc1cccc(C[NH+]3CCCC3)c1)CC(=O)N2 ZINC000096932472 563198905 /nfs/dbraw/zinc/19/89/05/563198905.db2.gz KCSGQQKNRUMSRD-UHFFFAOYSA-N 1 0 438.576 3.428 1 0 IGAFRO COc1cc(Nc2nccc(-c3ccc(N4CCC[NH2+]CC4)nc3)n2)cc(OC)c1OC ZINC000002004517 562925512 /nfs/dbraw/zinc/92/55/12/562925512.db2.gz GAUQBXYKJDLZPM-UHFFFAOYSA-N 1 0 436.516 3.108 1 0 IGAFRO C[C@H]1c2nc(C(F)(F)F)n(C)c2CCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000011687238 562979100 /nfs/dbraw/zinc/97/91/00/562979100.db2.gz UWNIAWGZJAJVMQ-GXSJLCMTSA-N 1 0 434.384 3.262 1 0 IGAFRO O=C(NC1CC[NH+](Cc2ccccn2)CC1)[C@](O)(c1ccccc1)[C@@H]1CCC(F)(F)C1 ZINC000013835842 563012177 /nfs/dbraw/zinc/01/21/77/563012177.db2.gz MTBIBWFHYCAYTO-DVECYGJZSA-N 1 0 429.511 3.485 1 0 IGAFRO [NH3+]CC(=O)NCCCN(c1ccc(=O)n(-c2ccccc2Cl)n1)c1ccccc1Cl ZINC000014961560 563016078 /nfs/dbraw/zinc/01/60/78/563016078.db2.gz YQQSWNABYSVERP-UHFFFAOYSA-N 1 0 446.338 3.142 1 0 IGAFRO CCC[C@H](NC(=O)[C@@H](CC)[NH2+]CCCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000026185548 563029801 /nfs/dbraw/zinc/02/98/01/563029801.db2.gz VZFLYXAPABJESV-HKBOAZHASA-N 1 0 438.657 3.016 1 0 IGAFRO CC(C)OC(=O)CN1Cc2cc(OCCCC(=O)N(C)C3CCCCC3)ccc2NC1=[NH2+] ZINC000026274501 563030545 /nfs/dbraw/zinc/03/05/45/563030545.db2.gz GXDYHVHACQTOFY-UHFFFAOYSA-N 1 0 444.576 3.350 1 0 IGAFRO CCSCC[C@@H]([NH3+])[C@H](O)C(=O)Nc1ccc(NC(=O)/C=C/c2ccc(OC)cc2)cc1 ZINC000026937419 563037927 /nfs/dbraw/zinc/03/79/27/563037927.db2.gz UQEZUITZJSICPO-LVPJKPOLSA-N 1 0 443.569 3.117 1 0 IGAFRO O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccc(Cl)c2)cc1)N1CCCCC1 ZINC000026961855 563038245 /nfs/dbraw/zinc/03/82/45/563038245.db2.gz HTPNCGQJAGDAHC-NRFANRHFSA-N 1 0 437.993 3.348 1 0 IGAFRO [NH3+][C@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@@H](c1ccccc1)CO2)c1ccccc1 ZINC000028127979 563051283 /nfs/dbraw/zinc/05/12/83/563051283.db2.gz UJAOMETUOCOAHK-FGZHOGPDSA-N 1 0 443.478 3.498 1 0 IGAFRO Cn1nnnc1-c1cccc(NC(=O)NC[C@@H]2CCC[N@H+](CCc3ccc(F)cc3)C2)c1 ZINC000028332080 563052524 /nfs/dbraw/zinc/05/25/24/563052524.db2.gz VJZFYTPWAOAASO-SFHVURJKSA-N 1 0 437.523 3.092 1 0 IGAFRO O=C(COc1ccc(OCC[NH2+]C[C@@H](O)COc2ccccc2)cc1)Nc1ccccc1 ZINC000029465920 563080264 /nfs/dbraw/zinc/08/02/64/563080264.db2.gz CLXQYPDPCUQTLM-OAQYLSRUSA-N 1 0 436.508 3.112 1 0 IGAFRO CC(C)(Cc1ccc(Br)cc1)[NH2+]C[C@H](O)c1cc(O)cc2c1OCC(=O)N2 ZINC000034630844 563086586 /nfs/dbraw/zinc/08/65/86/563086586.db2.gz CUTPRGMUKBUUQS-KRWDZBQOSA-N 1 0 435.318 3.130 1 0 IGAFRO Cc1cc(-c2nc3cc(C(N)=[NH2+])ccc3[nH]2)c(O)c(-c2cc(CNC(N)=O)ccc2O)c1 ZINC000034804689 563087869 /nfs/dbraw/zinc/08/78/69/563087869.db2.gz HUZJYMSTVRXNBF-UHFFFAOYSA-N 1 0 430.468 3.069 1 0 IGAFRO O=C1CNC(=O)N1CCC[N@@H+]1CC[C@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1 ZINC000036093055 563090903 /nfs/dbraw/zinc/09/09/03/563090903.db2.gz IQHJJFKDRDMNJP-RXVVDRJESA-N 1 0 426.467 3.216 1 0 IGAFRO O[C@H]1CCN(Cc2cccc(Br)c2)C[C@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000038156626 563096760 /nfs/dbraw/zinc/09/67/60/563096760.db2.gz KTOAHCJQSOZXQM-YADHBBJMSA-N 1 0 430.390 3.207 1 0 IGAFRO O=C(C[NH2+]C12CC3CC(CC(C3)C1)C2)Nc1cccc(OCCCN2CCOCC2)c1 ZINC000040392918 563100000 /nfs/dbraw/zinc/10/00/00/563100000.db2.gz CXYZIZWANAFWEK-UHFFFAOYSA-N 1 0 427.589 3.285 1 0 IGAFRO C[C@H]([NH3+])C(=O)NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccccc2)c1 ZINC000040405046 563101244 /nfs/dbraw/zinc/10/12/44/563101244.db2.gz AJJLVHLACKDILE-ZDUSSCGKSA-N 1 0 431.418 3.107 1 0 IGAFRO C[NH+]1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(-c5ccco5)cc43)cc2)CC1 ZINC000040422976 563102449 /nfs/dbraw/zinc/10/24/49/563102449.db2.gz UNXJXKSCRLPFCR-JWGURIENSA-N 1 0 428.492 3.421 1 0 IGAFRO Cc1ncc(-c2ccnc(Nc3ccc(C(=O)NCC[NH+](C)C)c(F)c3)n2)n1C(C)C ZINC000040846009 563107412 /nfs/dbraw/zinc/10/74/12/563107412.db2.gz CNSXYUZUUPJMQL-UHFFFAOYSA-N 1 0 425.512 3.404 1 0 IGAFRO CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000040950507 563113872 /nfs/dbraw/zinc/11/38/72/563113872.db2.gz WGVIOAKACLGRAF-XZOQPEGZSA-N 1 0 425.573 3.306 1 0 IGAFRO Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@@H]2CC(=O)NCCCCCC[NH3+])cc1 ZINC000040973644 563115027 /nfs/dbraw/zinc/11/50/27/563115027.db2.gz PSIGIQLADFBHGY-QHCPKHFHSA-N 1 0 443.613 3.309 1 0 IGAFRO COc1ccc(C[NH2+]C2CCN(C)CC2)cc1-c1ccc(S(=O)(=O)NC2CCC2)s1 ZINC000045202458 563125092 /nfs/dbraw/zinc/12/50/92/563125092.db2.gz WWIHXPLBGCJUOA-UHFFFAOYSA-N 1 0 449.642 3.438 1 0 IGAFRO NC(=[NH2+])NCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1 ZINC000049054196 563137168 /nfs/dbraw/zinc/13/71/68/563137168.db2.gz SOODJEVVNUVSDK-INIZCTEOSA-N 1 0 425.514 3.037 1 0 IGAFRO c1ccc(Cn2nnnc2[C@@H](c2ccc3c(c2)CCO3)N2CCC[N@@H+](C3CCC3)CC2)cc1 ZINC000058575993 563144833 /nfs/dbraw/zinc/14/48/33/563144833.db2.gz NGQFJHWTJYXDMP-RUZDIDTESA-N 1 0 444.583 3.306 1 0 IGAFRO CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)CC(C)(C)C)CC[C@@H]([NH2+]C2CCOCC2)C1 ZINC000066075305 563157376 /nfs/dbraw/zinc/15/73/76/563157376.db2.gz GSVALWWSTSHALA-VWEIPLKFSA-N 1 0 433.637 3.198 1 0 IGAFRO CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)OC(C)(C)C)CC[C@@H]([NH2+]C2CCOCC2)C1 ZINC000066103005 563158560 /nfs/dbraw/zinc/15/85/60/563158560.db2.gz LKVYNPSDJFUJBO-XUJKJYMVSA-N 1 0 435.609 3.170 1 0 IGAFRO COc1ccccc1N1CC[NH+](C[C@@H](O)CCNC(=O)c2cc3ccccc3s2)CC1 ZINC000066151568 563159578 /nfs/dbraw/zinc/15/95/78/563159578.db2.gz OUNYCNQDFAUREF-IBGZPJMESA-N 1 0 439.581 3.213 1 0 IGAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc(OCCF)cc2)CC1 ZINC000066166620 563159736 /nfs/dbraw/zinc/15/97/36/563159736.db2.gz KIAANALRJGLJFT-UHFFFAOYSA-N 1 0 429.536 3.376 1 0 IGAFRO Cc1ccc([C@@H](O)CNc2ccc(CC[NH2+]C[C@H](O)c3ccc(O)c(CO)c3)cc2)cc1 ZINC000073222664 563170694 /nfs/dbraw/zinc/17/06/94/563170694.db2.gz YUXMBKARGZWIKE-UIOOFZCWSA-N 1 0 436.552 3.204 1 0 IGAFRO OCc1cc([C@H](O)C[NH2+]CCc2ccc(NC[C@H](O)c3ccc(F)cc3)cc2)ccc1O ZINC000073224094 563170991 /nfs/dbraw/zinc/17/09/91/563170991.db2.gz PQJGOUGXSMWICU-RPBOFIJWSA-N 1 0 440.515 3.035 1 0 IGAFRO O=C(c1ccc(Cl)cc1)N1CCN(CC[NH2+]CCCc2nc3ccccc3[nH]2)CC1 ZINC000073275101 563171578 /nfs/dbraw/zinc/17/15/78/563171578.db2.gz IIDCXEIXRJIVSU-UHFFFAOYSA-N 1 0 425.964 3.197 1 0 IGAFRO O=C1C[C@H](c2ccccc2Br)C(=O)N1CN1CCN(Cc2ccccc2)CC1 ZINC000084731875 563178653 /nfs/dbraw/zinc/17/86/53/563178653.db2.gz FFQHYYBTWDNOOC-LJQANCHMSA-N 1 0 442.357 3.067 1 0 IGAFRO CC(C)C[C@H]1CN(c2ccc(OCC(F)(F)F)c(C(=O)c3cccnc3N)n2)CC[NH2+]1 ZINC000084758314 563179660 /nfs/dbraw/zinc/17/96/60/563179660.db2.gz RRVDGFUPCMKXQB-AWEZNQCLSA-N 1 0 437.466 3.055 1 0 IGAFRO C[NH2+][C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1 ZINC000088260773 563180227 /nfs/dbraw/zinc/18/02/27/563180227.db2.gz ASEYGQZFMNXZIV-ZEQRLZLVSA-N 1 0 428.598 3.255 1 0 IGAFRO CCC[C@](C)(O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(ccc4OC)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000006010193 562945767 /nfs/dbraw/zinc/94/57/67/562945767.db2.gz LOOHQOHHYOAWOS-CXBBVPDISA-N 1 0 425.569 3.467 1 0 IGAFRO CC[C@]1(C2CC[NH+](Cc3ccoc3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O ZINC000012026548 562980300 /nfs/dbraw/zinc/98/03/00/562980300.db2.gz KQYKLQASQVGJEY-NTKDMRAZSA-N 1 0 439.512 3.032 1 0 IGAFRO O=c1ccc(-n2ccnc2)nn1CCCCCC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000013475447 562988859 /nfs/dbraw/zinc/98/88/59/562988859.db2.gz QTZVQJWECQHFRT-UHFFFAOYSA-N 1 0 440.979 3.465 1 0 IGAFRO CC(C)([NH3+])C(=O)N[C@H](CCc1ccccc1)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000013687641 563001196 /nfs/dbraw/zinc/00/11/96/563001196.db2.gz WTWDWTRJQGNBBD-HSZRJFAPSA-N 1 0 433.596 3.348 1 0 IGAFRO O=C(CCCOc1ccc2[nH]c3nc(=O)[nH]c-3cc2c1)N1CCC([NH+]2CCCCC2)CC1 ZINC000013725938 563001350 /nfs/dbraw/zinc/00/13/50/563001350.db2.gz VESLONFNRNANOV-UHFFFAOYSA-N 1 0 437.544 3.040 1 0 IGAFRO Nc1ccc(F)cc1C(=O)NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013747170 563004125 /nfs/dbraw/zinc/00/41/25/563004125.db2.gz IZSSCOJRGGDNKM-UHFFFAOYSA-N 1 0 427.549 3.350 1 0 IGAFRO C[C@@H]1C[NH+](C)C[C@@H](C)N1C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(F)cc21 ZINC000013796173 563007342 /nfs/dbraw/zinc/00/73/42/563007342.db2.gz NKHBDYWVSJQWHJ-HUUCEWRRSA-N 1 0 443.523 3.431 1 0 IGAFRO C[NH2+]C[C@H]1CCn2c3ccccc3c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2C1 ZINC000013861125 563012672 /nfs/dbraw/zinc/01/26/72/563012672.db2.gz GOIGMLFGWCXFQS-INIZCTEOSA-N 1 0 438.531 3.482 1 0 IGAFRO CC(C)(C)NC(=O)c1ccccc1CC[C@H](O)C[N@H+]1CCCC[C@H]1C(=O)NC(C)(C)C ZINC000014944203 563015210 /nfs/dbraw/zinc/01/52/10/563015210.db2.gz NLIMJYNLARWQCI-FPOVZHCZSA-N 1 0 431.621 3.278 1 0 IGAFRO O=S1(=O)NC2(CC[NH+](CCc3ccc(Cl)cc3)CC2)Nc2cc(F)cc(F)c21 ZINC000024905975 563027354 /nfs/dbraw/zinc/02/73/54/563027354.db2.gz DLHHHBONHYKLOR-UHFFFAOYSA-N 1 0 427.904 3.357 1 0 IGAFRO Cc1c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1CCc1ccccn1 ZINC000026381118 563031343 /nfs/dbraw/zinc/03/13/43/563031343.db2.gz XVXMFWIQPSKFSS-QHCPKHFHSA-N 1 0 444.510 3.462 1 0 IGAFRO CCC[NH2+]C[C@@H]1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000026985863 563038587 /nfs/dbraw/zinc/03/85/87/563038587.db2.gz JUKDBYFHSWPKBN-SFHVURJKSA-N 1 0 436.560 3.349 1 0 IGAFRO O=C(C[C@@H]1CCC[NH2+]C1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027996091 563049068 /nfs/dbraw/zinc/04/90/68/563049068.db2.gz OCQMLWAKDUESEF-AVRWGWEMSA-N 1 0 439.003 3.457 1 0 IGAFRO [NH3+]CCc1nc2cc(S(=O)(=O)NCc3ccc(F)cc3)ccc2n1Cc1ccccc1 ZINC000028353025 563053291 /nfs/dbraw/zinc/05/32/91/563053291.db2.gz LRAJHSGWEBRKIH-UHFFFAOYSA-N 1 0 438.528 3.203 1 0 IGAFRO O=C([C@@H]1CCCC[NH2+]1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1 ZINC000028563231 563057651 /nfs/dbraw/zinc/05/76/51/563057651.db2.gz SDCCQLHNQKMWFL-SFHVURJKSA-N 1 0 449.386 3.186 1 0 IGAFRO O=C(Cc1ccc2c(c1)OCO2)C(=O)NCCC[NH+]1CCC2(CCc3ccccc32)CC1 ZINC000028569258 563058704 /nfs/dbraw/zinc/05/87/04/563058704.db2.gz LCJKUGLDKKGUJN-UHFFFAOYSA-N 1 0 434.536 3.013 1 0 IGAFRO [NH3+][C@@H](C(=O)N1CCC(Nc2ccc3n[nH]cc3c2)CC1)c1ccc(Br)cc1 ZINC000028891743 563068377 /nfs/dbraw/zinc/06/83/77/563068377.db2.gz LBKUIYUPKQWTEX-LJQANCHMSA-N 1 0 428.334 3.428 1 0 IGAFRO O=C1CNC(=O)N1CCC[N@@H+]1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@@H]2C1 ZINC000029557876 563082215 /nfs/dbraw/zinc/08/22/15/563082215.db2.gz IQHJJFKDRDMNJP-WIYYLYMNSA-N 1 0 426.467 3.216 1 0 IGAFRO CCOCCn1nc(CC)c2nc(NC3CC[NH+](C)CC3)nc(Nc3cc(C)ccn3)c21 ZINC000035998068 563090736 /nfs/dbraw/zinc/09/07/36/563090736.db2.gz MZMOWAKPUKLJGP-UHFFFAOYSA-N 1 0 438.580 3.378 1 0 IGAFRO CO[C@]12CC[C@@]3(C[C@@H]1[C@@](C)(O)C1CCC1)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1C)[C@H]2O5 ZINC000040565674 563104855 /nfs/dbraw/zinc/10/48/55/563104855.db2.gz ZDMXUHDRYJCJQU-JVYHVUEVSA-N 1 0 425.569 3.388 1 0 IGAFRO CC(=O)O[C@H]1C[C@@H](C[NH+](C)C)[C@]2(C)CC(=O)[C@@H]3CO[C@H](c4ccoc4)C[C@@]3(C)[C@H]2C1=O ZINC000040762558 563106306 /nfs/dbraw/zinc/10/63/06/563106306.db2.gz RUUVSDJOLFLHAT-SHMGPBLASA-N 1 0 431.529 3.041 1 0 IGAFRO CC[NH2+]C[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC(=O)[C@H]1CO[C@H](c3ccoc3)C[C@]12C ZINC000040763175 563106421 /nfs/dbraw/zinc/10/64/21/563106421.db2.gz OAHYMFUZPDTHKL-RJVOEZDCSA-N 1 0 431.529 3.089 1 0 IGAFRO CC[NH2+]C[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC(=O)[C@@H]1CO[C@H](c3ccoc3)C[C@]12C ZINC000040766890 563106632 /nfs/dbraw/zinc/10/66/32/563106632.db2.gz OAHYMFUZPDTHKL-SHMGPBLASA-N 1 0 431.529 3.089 1 0 IGAFRO CN1c2ccc(C(=O)Nc3ccccc3)cc2O[C@H](OCc2ccc(C(N)=[NH2+])cc2)C1=O ZINC000040867000 563108858 /nfs/dbraw/zinc/10/88/58/563108858.db2.gz DKLZMGFTGWKNCD-DEOSSOPVSA-N 1 0 430.464 3.121 1 0 IGAFRO Nc1nc2c(s1)CC[C@H]2C(=O)Nc1ccc(C[C@@H]2CC[C@H]([C@H](O)c3cccnc3)[NH2+]2)cc1 ZINC000043208261 563119630 /nfs/dbraw/zinc/11/96/30/563119630.db2.gz HMWUTLVINMJYPK-JZJXAQOMSA-N 1 0 449.580 3.186 1 0 IGAFRO COc1cc(OC)c([C@@H]2CC[N@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2F)n[nH]1 ZINC000058563726 563144554 /nfs/dbraw/zinc/14/45/54/563144554.db2.gz GJCPFXOLPBUQTP-KDOFPFPSSA-N 1 0 427.476 3.386 1 0 IGAFRO Cc1nc2nc(C(=O)NCc3ncco3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058582364 563145153 /nfs/dbraw/zinc/14/51/53/563145153.db2.gz HGJBPTYSVMUIKF-UHFFFAOYSA-N 1 0 431.283 3.388 1 0 IGAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc([C@@H]3CCOC3)c2)CC1 ZINC000060327925 563146991 /nfs/dbraw/zinc/14/69/91/563146991.db2.gz IROUFPLAOXNCIN-VEXUSMLFSA-N 1 0 444.522 3.156 1 0 IGAFRO CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@H]2CC[C@@H](C3)[N@@H+]2C)cc1 ZINC000068203969 563161197 /nfs/dbraw/zinc/16/11/97/563161197.db2.gz KYHDRKVDXZQWIA-ZAAXVRCTSA-N 1 0 436.560 3.202 1 0 IGAFRO Cc1cc(Nc2nc(Sc3ccc(NC(=O)C[NH2+]C4CC4)cc3)nn3cccc23)n[nH]1 ZINC000072179180 563166470 /nfs/dbraw/zinc/16/64/70/563166470.db2.gz FIAJCYVGOYDLFU-UHFFFAOYSA-N 1 0 434.529 3.346 1 0 IGAFRO CCC(CC)C(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000072179540 563166526 /nfs/dbraw/zinc/16/65/26/563166526.db2.gz GVKSEUVPRPFYFC-RTOPKKFASA-N 1 0 439.552 3.161 1 0 IGAFRO CNc1nc(Nc2ccc(C(=O)NC3CC[NH+](C)CC3)cc2OC)ncc1C(F)(F)F ZINC000072318666 563168527 /nfs/dbraw/zinc/16/85/27/563168527.db2.gz SQQAOZWYVYRYGL-UHFFFAOYSA-N 1 0 438.454 3.113 1 0 IGAFRO C[NH2+]CCNC(=O)c1cc2c3cc(O)ccc3[nH]c2c(C(=O)c2c[nH]c3ccccc23)n1 ZINC000073139521 563168880 /nfs/dbraw/zinc/16/88/80/563168880.db2.gz SEEGNHQLBYLQHD-UHFFFAOYSA-N 1 0 427.464 3.083 1 0 IGAFRO COC(=O)c1ccc2c(c1)c1c(n2CCC[N@@H+]2CCC[C@H](C(=O)N(C)C)C2)CCCC1 ZINC000073167039 563169694 /nfs/dbraw/zinc/16/96/94/563169694.db2.gz AUHKOGVKULFDQF-IBGZPJMESA-N 1 0 425.573 3.497 1 0 IGAFRO COc1ccc(C(=O)C2CC[NH+]([C@@H]3CCN(C(=O)c4ccc(C)s4)C[C@H]3O)CC2)cc1 ZINC000084687138 563175670 /nfs/dbraw/zinc/17/56/70/563175670.db2.gz FXCATVVNEZSHFU-NHCUHLMSSA-N 1 0 442.581 3.235 1 0 IGAFRO COc1ccc(OCC(=O)N2CCC3(C[NH+](Cc4ccc(-n5cccn5)cc4)C3)CC2)cc1 ZINC000084687114 563175677 /nfs/dbraw/zinc/17/56/77/563175677.db2.gz RJRLHHFDUWHJMV-UHFFFAOYSA-N 1 0 446.551 3.384 1 0 IGAFRO NC(=O)COc1ccccc1NC(=O)N[C@@H]1CC[N@H+](Cc2ccc3cc(F)ccc3c2)C1 ZINC000095578970 563186906 /nfs/dbraw/zinc/18/69/06/563186906.db2.gz VMSJYRKDXBWCBY-HXUWFJFHSA-N 1 0 436.487 3.239 1 0 IGAFRO CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC[C@@H]([NH2+]C)C3)c2c1Cl ZINC000095590780 563190066 /nfs/dbraw/zinc/19/00/66/563190066.db2.gz BJBKRFDVPMRYDV-LLVKDONJSA-N 1 0 440.964 3.461 1 0 IGAFRO Cn1c2ccc(S(=O)(=O)c3ccc4c(ccn4CCO)c3)cc2c2c1C[C@@H]1CC[C@H]2[NH2+]1 ZINC000096175263 563196176 /nfs/dbraw/zinc/19/61/76/563196176.db2.gz DUTCNPUXEDDNHE-OXJNMPFZSA-N 1 0 435.549 3.307 1 0 IGAFRO Cc1oc(-c2ccccc2C)nc1C[N@@H+]1CCC[C@@H](C(=O)NCCCN2CCOCC2)C1 ZINC000004100902 562941874 /nfs/dbraw/zinc/94/18/74/562941874.db2.gz SITTZQIIZMJXSK-OAQYLSRUSA-N 1 0 440.588 3.009 3 0 IGAFRO Cc1c(CCOC(=O)C23CC4CC(CC(C4)C2)C3)sc[n+]1Cc1cnc(C)nc1N ZINC000004748204 562943542 /nfs/dbraw/zinc/94/35/42/562943542.db2.gz JNHXDAVQZIKMCS-UHFFFAOYSA-N 1 0 427.594 3.375 3 0 IGAFRO COc1ccc(CN2CCOc3ccc(C[N@@H+]4CCCC[C@@H]4CO)cc3C2)c(OC)c1 ZINC000011788213 562979231 /nfs/dbraw/zinc/97/92/31/562979231.db2.gz RATRFEYUOXIEDW-JOCHJYFZSA-N 1 0 426.557 3.445 1 0 IGAFRO C/C=C(\C)C(=O)NCCN1C2=[NH+]C[C@@H](Cc3ccccc3)N2C[C@@H]1Cc1ccc(OC)cc1 ZINC000012727117 562983073 /nfs/dbraw/zinc/98/30/73/562983073.db2.gz SRVIMZJNCBNYKP-XDPOPXRSSA-N 1 0 446.595 3.287 3 0 IGAFRO Cc1cccc(Cl)c1Nc1nc2ccc(N3CC[NH+](CCO)CC3)nc2n2cncc12 ZINC000013582086 562994699 /nfs/dbraw/zinc/99/46/99/562994699.db2.gz IEVSCTYDBMFTDY-UHFFFAOYSA-N 1 0 437.935 3.097 1 0 IGAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2cc(F)c(S(C)(=O)=O)c(F)c2)cc1 ZINC000013685938 563001129 /nfs/dbraw/zinc/00/11/29/563001129.db2.gz YFGOCVGEMQNGLD-UHFFFAOYSA-N 1 0 433.484 3.164 1 0 IGAFRO Cc1ccc2c(c1)N(C(=O)N1C[C@@H](C)[NH2+][C@@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 ZINC000013796012 563007284 /nfs/dbraw/zinc/00/72/84/563007284.db2.gz VJJWDQAWGHONBZ-IYBDPMFKSA-N 1 0 425.533 3.258 1 0 IGAFRO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCC(=O)OC[C@H](C)CC)CC1 ZINC000013822793 563010243 /nfs/dbraw/zinc/01/02/43/563010243.db2.gz JQGXTRLSVKQMOV-LJQANCHMSA-N 1 0 432.561 3.417 1 0 IGAFRO COc1ccc(Br)cc1C1=[NH+]CC[C@H](CN2CCN(c3ccccc3)CC2)N1 ZINC000022927169 563026090 /nfs/dbraw/zinc/02/60/90/563026090.db2.gz RVBVZFLMCDGFOZ-GOSISDBHSA-N 1 0 443.389 3.388 1 0 IGAFRO CNC(=O)c1cc2c(cncc2Oc2ccc(NCCC[NH+]3CCN(C)CC3)cc2)s1 ZINC000022941932 563026937 /nfs/dbraw/zinc/02/69/37/563026937.db2.gz HINBRASKMZKQNJ-UHFFFAOYSA-N 1 0 439.585 3.498 1 0 IGAFRO COc1ccc(CC[NH2+]C[C@H](O)COc2ccc(-c3nc(C)c(C)[nH]3)cc2)cc1OC ZINC000026017414 563028541 /nfs/dbraw/zinc/02/85/41/563028541.db2.gz XGYHUUYQWKNKNK-FQEVSTJZSA-N 1 0 425.529 3.283 1 0 IGAFRO Cc1cc(S(C)(=O)=O)ccc1OC[C@@H](O)C[NH2+]C(C)(C)Cc1c[nH]c2ccccc12 ZINC000026730632 563035955 /nfs/dbraw/zinc/03/59/55/563035955.db2.gz QFBVBGDWSKMBAC-SFHVURJKSA-N 1 0 430.570 3.230 1 0 IGAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccsc2)ccc1O ZINC000026815747 563036712 /nfs/dbraw/zinc/03/67/12/563036712.db2.gz XWSXEKBJKIHRDY-RXVVDRJESA-N 1 0 432.567 3.432 1 0 IGAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccc2ccccc2c1 ZINC000027867065 563047525 /nfs/dbraw/zinc/04/75/25/563047525.db2.gz NJKVBDUEQPKOLV-HSZRJFAPSA-N 1 0 428.536 3.402 1 0 IGAFRO O=C(C[C@H]1CCC[NH2+]C1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027996102 563049099 /nfs/dbraw/zinc/04/90/99/563049099.db2.gz OCQMLWAKDUESEF-IQGLISFBSA-N 1 0 439.003 3.457 1 0 IGAFRO COc1cccc([C@]2(O)CCCC[C@H]2[NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)c1 ZINC000028564086 563057873 /nfs/dbraw/zinc/05/78/73/563057873.db2.gz QIWGSGWQNAQCDH-ZEQKJWHPSA-N 1 0 435.568 3.254 1 0 IGAFRO CC[C@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(C1CCCCC1)c2=O ZINC000028639880 563060096 /nfs/dbraw/zinc/06/00/96/563060096.db2.gz LOVHOTNEYGISBR-SFHVURJKSA-N 1 0 426.561 3.189 1 0 IGAFRO COc1ccc(CC(=O)Nc2cc3cccc4c3c(c2)C(=O)N(CC[NH+](C)C)C4=O)cc1 ZINC000028712237 563062849 /nfs/dbraw/zinc/06/28/49/563062849.db2.gz YTQOMKQMSYYYRY-UHFFFAOYSA-N 1 0 431.492 3.187 1 0 IGAFRO Cn1c2c(nc1-c1ccc(F)cc1)CN(C(=O)C[C@H]([NH3+])Cc1cc(F)ccc1F)CC2 ZINC000028956732 563070322 /nfs/dbraw/zinc/07/03/22/563070322.db2.gz XHUGUKWVDHDLQP-GOSISDBHSA-N 1 0 428.458 3.349 1 0 IGAFRO COc1ccc2c(c1)CC(=O)N(CCC[N@H+](C)CCc1ccc(OC)c(OC)c1)CC2 ZINC000029314093 563077642 /nfs/dbraw/zinc/07/76/42/563077642.db2.gz CMLIVEXWOXKDBN-UHFFFAOYSA-N 1 0 426.557 3.204 1 0 IGAFRO [NH3+]CCC[C@]1(c2ccccc2)CC(c2cc(F)ccc2F)=NN1C(=O)N1CCOCC1 ZINC000036184690 563091782 /nfs/dbraw/zinc/09/17/82/563091782.db2.gz VZEKPRMFWVRUJY-HSZRJFAPSA-N 1 0 428.483 3.461 1 0 IGAFRO CSc1sc(C(N)=[NH2+])cc1S(=O)(=O)c1cc2ncn(C)c2c(Br)c1 ZINC000036330269 563092819 /nfs/dbraw/zinc/09/28/19/563092819.db2.gz QWZRNGBQOKSSMJ-UHFFFAOYSA-N 1 0 445.389 3.236 1 0 IGAFRO CC[C@H](C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCC[N@H+]23)cc1 ZINC000036386511 563094559 /nfs/dbraw/zinc/09/45/59/563094559.db2.gz LSQCZRUKUQGAAE-STEVZKDNSA-N 1 0 430.570 3.261 3 0 IGAFRO Nc1nc2c(cnn2CC[N@@H+]2CCc3ccc(Cl)cc3CC2)c2nc(-c3ccco3)nn21 ZINC000038389724 563097589 /nfs/dbraw/zinc/09/75/89/563097589.db2.gz SVZWIANPQODYPS-UHFFFAOYSA-N 1 0 448.918 3.070 1 0 IGAFRO CC(C)C[C@H]([NH3+])c1cc(C(F)(F)F)ccc1N1CCN(C(=O)CCC(=O)N(C)C)CC1 ZINC000040762839 563106322 /nfs/dbraw/zinc/10/63/22/563106322.db2.gz JSEPYHVICWHIQR-SFHVURJKSA-N 1 0 442.526 3.268 1 0 IGAFRO COc1ccc(N2CCc3c2[nH+]c(C)cc3-n2ccc(N3CCCS3(=O)=O)n2)c(C)c1 ZINC000040847316 563107612 /nfs/dbraw/zinc/10/76/12/563107612.db2.gz VJUJOKCSCIQBSJ-UHFFFAOYSA-N 1 0 439.541 3.127 1 0 IGAFRO Cc1ccc2c(cc(F)cc2N2CC[NH+](CCc3cccc4c3OCC(=O)N4C)CC2)n1 ZINC000040892224 563110002 /nfs/dbraw/zinc/11/00/02/563110002.db2.gz SQAJJIRLNALPSN-UHFFFAOYSA-N 1 0 434.515 3.402 1 0 IGAFRO CC(=O)NC1(c2ccccc2)CC[NH+](C2CCN(C(=O)c3c(C)ccnc3C)CC2)CC1 ZINC000040892405 563110099 /nfs/dbraw/zinc/11/00/99/563110099.db2.gz CAQMFKINXGNGJP-UHFFFAOYSA-N 1 0 434.584 3.430 1 0 IGAFRO CC[NH2+]C1(C(N)=O)CCN(c2cnc(-c3ccc(Cl)cc3)c(-c3ccncc3)n2)CC1 ZINC000040972952 563114904 /nfs/dbraw/zinc/11/49/04/563114904.db2.gz IHQAQRHTEQQEAH-UHFFFAOYSA-N 1 0 436.947 3.293 1 0 IGAFRO Nc1nccc(-c2c(-c3ccc(F)cc3)nc3cc(C4CC[NH+](CCO)CC4)ccn32)n1 ZINC000040974858 563115220 /nfs/dbraw/zinc/11/52/20/563115220.db2.gz BQPDRJHMQWGRNN-UHFFFAOYSA-N 1 0 432.503 3.351 1 0 IGAFRO Nc1ncc(-c2ccc(C(=O)NC[C@H]3CCC[NH2+]3)cc2)nc1Oc1ccc2cc[nH]c2c1 ZINC000045289049 563128620 /nfs/dbraw/zinc/12/86/20/563128620.db2.gz JJJZVISMHBIATR-GOSISDBHSA-N 1 0 428.496 3.481 1 0 IGAFRO COc1ccc(CC(=O)Nc2cccc(C(=O)NCC[C@@H]3CCC[NH2+]C3)c2)cc1OC ZINC000045354481 563132522 /nfs/dbraw/zinc/13/25/22/563132522.db2.gz ZSSXFZUQZVZFTR-KRWDZBQOSA-N 1 0 425.529 3.005 1 0 IGAFRO 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C[NH+](C)CC(=O)N[C@H]1CCC[C@H](Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1 ZINC000063539767 563152358 /nfs/dbraw/zinc/15/23/58/563152358.db2.gz RGOPHVZLEMGMBZ-KBPBESRZSA-N 1 0 427.940 3.074 1 0 IGAFRO CC(C)(C)c1nn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cc1C[NH2+]C1CC1 ZINC000064549555 563155735 /nfs/dbraw/zinc/15/57/35/563155735.db2.gz QUONZMNJPNZJQS-UHFFFAOYSA-N 1 0 429.590 3.111 1 0 IGAFRO COc1ccc(CN2CC[C@H]([NH+]3CCC(C(=O)c4ccc(F)cc4)CC3)[C@@H](O)C2)cc1 ZINC000072180784 563166931 /nfs/dbraw/zinc/16/69/31/563166931.db2.gz JJXAUTCHHLDYHX-ZEQRLZLVSA-N 1 0 426.532 3.364 1 0 IGAFRO Cc1ccc(NS(=O)(=O)c2cc3c(cc2N2CC[C@H]([NH+](C)C)C2)NC(=O)CC3)cc1C ZINC000073223383 563170895 /nfs/dbraw/zinc/17/08/95/563170895.db2.gz NFXGFWJXAFTFGK-IBGZPJMESA-N 1 0 442.585 3.129 1 0 IGAFRO O=c1ccnc2c(-c3cnc4nc(N5CCC([NH+]6CCCCC6)CC5)oc4c3)cccn12 ZINC000073311973 563172280 /nfs/dbraw/zinc/17/22/80/563172280.db2.gz FNQOJOQCHZMFGH-UHFFFAOYSA-N 1 0 430.512 3.352 1 0 IGAFRO 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ZINC000095604628 563193800 /nfs/dbraw/zinc/19/38/00/563193800.db2.gz ZAHXKZOKOUSJMC-ACXDTAFXSA-N 1 0 433.596 3.170 1 0 IGAFRO COc1cc(Nc2nccc(-c3ccc(N4CC[NH2+][C@@H](C)C4)nc3)n2)cc(OC)c1OC ZINC000003828777 562938980 /nfs/dbraw/zinc/93/89/80/562938980.db2.gz GIOJCQJQBGTVBI-HNNXBMFYSA-N 1 0 436.516 3.106 1 0 IGAFRO CCCC[N@H+](CC)CCCNC(=O)Cn1nc(Cc2ccncc2)c2ccccc2c1=O ZINC000004035370 562941138 /nfs/dbraw/zinc/94/11/38/562941138.db2.gz OTSUPQAIHZIBAL-UHFFFAOYSA-N 1 0 435.572 3.011 3 0 IGAFRO CCC[C@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(ccc4OC)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000006010194 562945793 /nfs/dbraw/zinc/94/57/93/562945793.db2.gz LOOHQOHHYOAWOS-JVYHVUEVSA-N 1 0 425.569 3.467 1 0 IGAFRO COc1ccccc1N1CC[NH+](CCCn2nc(-n3ccc4ccccc43)ccc2=O)CC1 ZINC000013475450 562988905 /nfs/dbraw/zinc/98/89/05/562988905.db2.gz YSCMWEZTXQBYPQ-UHFFFAOYSA-N 1 0 443.551 3.408 1 0 IGAFRO CN(C(=O)C[NH2+]CCN1C(=O)CC2(CCCC2)CC1=O)c1cc(Cl)ccc1Cl ZINC000013560150 562994215 /nfs/dbraw/zinc/99/42/15/562994215.db2.gz JQADWKQLVHNXRA-UHFFFAOYSA-N 1 0 426.344 3.255 1 0 IGAFRO Nc1c(F)cccc1C(=O)NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013747185 563004133 /nfs/dbraw/zinc/00/41/33/563004133.db2.gz PJBGKTDMNYSFJA-UHFFFAOYSA-N 1 0 427.549 3.350 1 0 IGAFRO COc1cccc2c1CC[C@H]1C[N@@H+](CCN3CNc4cc(OC)c(OC)cc4C3=O)C[C@@H]21 ZINC000013863040 563013179 /nfs/dbraw/zinc/01/31/79/563013179.db2.gz AXGQSWAGPJPUTJ-OXJNMPFZSA-N 1 0 437.540 3.199 1 0 IGAFRO COc1ccc(-c2nc(C[NH+]3CCC(C(=O)NC[C@H]4CCCO4)CC3)c(C)o2)cc1OC ZINC000015944533 563020297 /nfs/dbraw/zinc/02/02/97/563020297.db2.gz UZVPOEOFJKTXDC-LJQANCHMSA-N 1 0 443.544 3.174 3 0 IGAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5ncccc5sc4c3=O)C[C@@H]21 ZINC000025422025 563027538 /nfs/dbraw/zinc/02/75/38/563027538.db2.gz OLPQNRLJYOGSGV-WMLDXEAASA-N 1 0 448.548 3.382 1 0 in-vivo IGAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(C)c(C)[nH]3)cc2)cc1OC ZINC000026017406 563028580 /nfs/dbraw/zinc/02/85/80/563028580.db2.gz XGYHUUYQWKNKNK-HXUWFJFHSA-N 1 0 425.529 3.283 1 0 IGAFRO C[C@@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000026277334 563030564 /nfs/dbraw/zinc/03/05/64/563030564.db2.gz RDLUEGIXKAVUIY-HOYKHHGWSA-N 1 0 444.579 3.049 1 0 IGAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+]C(c2ccc(F)cc2)c2ccc(F)cc2)ccc1O ZINC000026829028 563037140 /nfs/dbraw/zinc/03/71/40/563037140.db2.gz BMXMIHXNOZCZMR-NRFANRHFSA-N 1 0 448.491 3.455 1 0 IGAFRO CCC[NH2+]C[C@H]1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000026985870 563038583 /nfs/dbraw/zinc/03/85/83/563038583.db2.gz JUKDBYFHSWPKBN-GOSISDBHSA-N 1 0 436.560 3.349 1 0 IGAFRO CC[C@]12CCC[N@@H+]3C[C@H](OC(C)=O)[C@@]4(c5ccccc5N=C4[C@@](Cl)(C(=O)OC)C1)[C@@H]32 ZINC000027206368 563040818 /nfs/dbraw/zinc/04/08/18/563040818.db2.gz CQKCCFYSSWAGLK-GEPXCNEXSA-N 1 0 430.932 3.371 1 0 IGAFRO [NH3+][C@@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@H](c1ccccc1)CO2)c1ccccc1 ZINC000028127958 563051266 /nfs/dbraw/zinc/05/12/66/563051266.db2.gz UJAOMETUOCOAHK-VXKWHMMOSA-N 1 0 443.478 3.498 1 0 IGAFRO Cc1cc(OC[C@H](O)C[NH2+]C(C)(C)Cc2cc3ccccc3[nH]2)ccc1S(C)(=O)=O ZINC000028135100 563051511 /nfs/dbraw/zinc/05/15/11/563051511.db2.gz HGRAUZKBPSNHBQ-LJQANCHMSA-N 1 0 430.570 3.230 1 0 IGAFRO CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3ccc(O)cc3)s2)C1)[C@@H]1CC[N@H+](C)C1 ZINC000028461078 563055045 /nfs/dbraw/zinc/05/50/45/563055045.db2.gz ACAQLIGFZSPXGR-MSOLQXFVSA-N 1 0 442.585 3.023 1 0 IGAFRO O=C1c2ccccc2OC=C(Cl)N1CCCC[NH+]1CCC(O)(c2ncccn2)CC1 ZINC000028524742 563056511 /nfs/dbraw/zinc/05/65/11/563056511.db2.gz DWLQYHYYOMAXBF-UHFFFAOYSA-N 1 0 428.920 3.113 1 0 IGAFRO C[N@@H+]1CCC[C@H](C(=O)NCCNc2nccc(OCc3ccc(Cl)cc3Cl)n2)C1 ZINC000028566556 563058245 /nfs/dbraw/zinc/05/82/45/563058245.db2.gz MEPKXMJCBCPJHL-AWEZNQCLSA-N 1 0 438.359 3.232 1 0 IGAFRO COc1ccccc1O[C@@H](c1cccc(I)c1)[C@@H]1C[NH2+]CCO1 ZINC000028881099 563067845 /nfs/dbraw/zinc/06/78/45/563067845.db2.gz MGRHQJGGNQRJSA-ROUUACIJSA-N 1 0 425.266 3.408 1 0 IGAFRO 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Nc1cccc2c1C[C@@H]([NH+]1CCC(C(=O)c3ccc(Br)cc3)CC1)[C@H](O)C2 ZINC000049072094 563137926 /nfs/dbraw/zinc/13/79/26/563137926.db2.gz YZOAQWIBHPFHBP-NHCUHLMSSA-N 1 0 429.358 3.454 1 0 IGAFRO CNC(=O)c1ccc2c(c1)[nH]c(-c1cc(Cc3ccccc3)[nH]n1)c2C[NH2+]CCCCO ZINC000049808012 563140235 /nfs/dbraw/zinc/14/02/35/563140235.db2.gz UWCBGKAQBYPAMJ-UHFFFAOYSA-N 1 0 431.540 3.371 1 0 IGAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1c(Br)c(Br)cc(O)c1OC ZINC000064448355 563153429 /nfs/dbraw/zinc/15/34/29/563153429.db2.gz DCVJRBZAOIFCKY-VIFPVBQESA-N 1 0 436.144 3.140 1 0 IGAFRO O=C(NCc1ccccc1)[C@@H](CCO)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000066066425 563157124 /nfs/dbraw/zinc/15/71/24/563157124.db2.gz YPCXDDKHBOMGOH-AREMUKBSSA-N 1 0 443.591 3.461 1 0 IGAFRO CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CC[N@@H+](C(C)C)C3)cc1 ZINC000095589090 563189556 /nfs/dbraw/zinc/18/95/56/563189556.db2.gz RWSCHRBISRWGQQ-KRWDZBQOSA-N 1 0 438.576 3.277 1 0 IGAFRO COc1ccc2c3c1O[C@H]1[C@H](NC(=O)/C=C/c4ccccc4)C=C[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000096932838 563198995 /nfs/dbraw/zinc/19/89/95/563198995.db2.gz IVPOHUDCDNUQNG-VXOIOZJFSA-N 1 0 428.532 3.338 1 0 IGAFRO CC[NH+]1CCN([C@H](c2cccc(F)c2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000021098239 521695897 /nfs/dbraw/zinc/69/58/97/521695897.db2.gz SLAGVSRCRVOUJS-HSZRJFAPSA-N 1 0 425.504 3.370 1 0 aggregator IGAFRO COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C[N@H+]2CC=CCC2)C1 ZINC000003800875 562938239 /nfs/dbraw/zinc/93/82/39/562938239.db2.gz NKZSMSGDVPNCJH-MRXNPFEDSA-N 1 0 426.344 3.077 1 0 IGAFRO CN(C)C(=O)c1cccnc1NCCC[NH+]1CCN(c2ccccc2OCC2CC2)CC1 ZINC000003825355 562938878 /nfs/dbraw/zinc/93/88/78/562938878.db2.gz OZYNWIFOAZCZEC-UHFFFAOYSA-N 1 0 437.588 3.196 1 0 IGAFRO CC[C@]1(C2CC[NH+](Cc3ccoc3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O ZINC000012026557 562980344 /nfs/dbraw/zinc/98/03/44/562980344.db2.gz KQYKLQASQVGJEY-YADARESESA-N 1 0 439.512 3.032 1 0 IGAFRO COc1ccc(C(=O)N[C@@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2cccs2)cc1 ZINC000013534880 562992378 /nfs/dbraw/zinc/99/23/78/562992378.db2.gz FWXYQTFCSCRMTI-OAQYLSRUSA-N 1 0 429.586 3.464 1 0 IGAFRO Cn1c2c(c3c1[C@@H]1Oc4c5c(ccc4O)C[C@H]4[N@@H+](CC6CC6)CC[C@]51[C@@]4(O)C3)CCCC2 ZINC000013586581 562995405 /nfs/dbraw/zinc/99/54/05/562995405.db2.gz FFTBXBGJNXJGQT-NVSKSXHLSA-N 1 0 432.564 3.309 1 0 IGAFRO C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(F)cc32)C[C@H](C)[NH2+]1 ZINC000013795940 563007266 /nfs/dbraw/zinc/00/72/66/563007266.db2.gz GGWNZEZHVXZIET-OKILXGFUSA-N 1 0 429.496 3.089 1 0 IGAFRO CCOc1cc(OC2CC[NH+](C)CC2)cc([C@@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])c1 ZINC000014953299 563015770 /nfs/dbraw/zinc/01/57/70/563015770.db2.gz OVMVSMLTWVJHCN-OAQYLSRUSA-N 1 0 426.517 3.080 1 0 IGAFRO Nc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5 ZINC000026669162 563035301 /nfs/dbraw/zinc/03/53/01/563035301.db2.gz KMCQRXAYWIILLB-IFKAHUTRSA-N 1 0 429.520 3.155 1 0 IGAFRO C[N@@H+]1CCC[C@H](C(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028005389 563049340 /nfs/dbraw/zinc/04/93/40/563049340.db2.gz MPOASGQWTHRDQW-GBXCKJPGSA-N 1 0 439.003 3.409 1 0 IGAFRO COC(=O)Cc1cn(CC(=O)N2CCC(Cc3ccccc3)CC2)c2ccc(C(N)=[NH2+])cc12 ZINC000028005944 563049458 /nfs/dbraw/zinc/04/94/58/563049458.db2.gz CLLIVUCEMURYEA-UHFFFAOYSA-N 1 0 446.551 3.122 1 0 IGAFRO C[NH+](C)CCO[C@H]1OC[C@H](Cc2ccc3c(c2)OCO3)[C@@H]1Cc1ccc2c(c1)OCO2 ZINC000028356989 563053374 /nfs/dbraw/zinc/05/33/74/563053374.db2.gz UBTZIBNJIZJWIK-JXQFQVJHSA-N 1 0 427.497 3.096 1 0 IGAFRO CCOC(=O)[C@@H](Nc1ccc(C(=[NH2+])NO)cc1)c1cc(OCC)cc(O[C@H]2CCOC2)c1 ZINC000028529349 563057261 /nfs/dbraw/zinc/05/72/61/563057261.db2.gz WPARGNQRHRCECN-RXVVDRJESA-N 1 0 443.500 3.273 1 0 IGAFRO C[N@@H+]1CCC[C@@H](C(=O)NCCNc2nccc(OCc3ccc(Cl)cc3Cl)n2)C1 ZINC000028566554 563058236 /nfs/dbraw/zinc/05/82/36/563058236.db2.gz MEPKXMJCBCPJHL-CQSZACIVSA-N 1 0 438.359 3.232 1 0 IGAFRO COc1ccc2c(ccn2S(=O)(=O)c2ccc(OC)c(NC3CC[NH+](C)CC3)c2)c1 ZINC000035262114 563089700 /nfs/dbraw/zinc/08/97/00/563089700.db2.gz QSIUIFSGROXYNE-UHFFFAOYSA-N 1 0 429.542 3.402 1 0 IGAFRO CSc1sc(C(N)=[NH2+])cc1S(=O)(=O)c1ccc2c(c1)ncn2Cc1ccccn1 ZINC000036330280 563092849 /nfs/dbraw/zinc/09/28/49/563092849.db2.gz LWKXBZNNUAZNID-UHFFFAOYSA-N 1 0 443.579 3.380 1 0 IGAFRO [NH3+][C@@H](CC(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)Cc1cc(F)c(F)cc1F ZINC000040934908 563112547 /nfs/dbraw/zinc/11/25/47/563112547.db2.gz MFJJPABXTLDOCR-GOSISDBHSA-N 1 0 449.473 3.235 1 0 IGAFRO C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1C[N@H+](Cc2ccccc2)CCN1C ZINC000045254684 563127113 /nfs/dbraw/zinc/12/71/13/563127113.db2.gz OBMROJSOWJZLLA-CVDCTZTESA-N 1 0 427.556 3.432 1 0 IGAFRO Nc1ncc(-c2ccc(C(=O)NC[C@@H]3CCC[NH2+]3)cc2)nc1Oc1ccc2cc[nH]c2c1 ZINC000045289044 563128681 /nfs/dbraw/zinc/12/86/81/563128681.db2.gz JJJZVISMHBIATR-SFHVURJKSA-N 1 0 428.496 3.481 1 0 IGAFRO O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CC[NH+](C[C@@H](O)CO)CC1 ZINC000049124668 563138864 /nfs/dbraw/zinc/13/88/64/563138864.db2.gz DMGYGYNTXMBMRD-OAQYLSRUSA-N 1 0 435.927 3.013 1 0 IGAFRO C[NH+](C)CC(=O)N[C@H]1CCC[C@@H](Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1 ZINC000063539771 563152391 /nfs/dbraw/zinc/15/23/91/563152391.db2.gz RGOPHVZLEMGMBZ-UONOGXRCSA-N 1 0 427.940 3.074 1 0 IGAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cc(C(C)(C)C)ccn2)CC1 ZINC000064528364 563154862 /nfs/dbraw/zinc/15/48/62/563154862.db2.gz VMNLOHRLVJTMIX-LEWJYISDSA-N 1 0 431.527 3.344 1 0 IGAFRO O=c1c2cc(-c3ncccn3)oc2ccn1-c1ccc2c(cnn2CC[NH+]2CCCC2)c1 ZINC000064559699 563156104 /nfs/dbraw/zinc/15/61/04/563156104.db2.gz GTBFTJCUVNQUSU-UHFFFAOYSA-N 1 0 426.480 3.486 1 0 IGAFRO Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)[C@@]3(CCC[NH2+]C3)CNC4=O)ccn2)cc1C ZINC000073223714 563170849 /nfs/dbraw/zinc/17/08/49/563170849.db2.gz BAYAFUAQZUNFQN-RUZDIDTESA-N 1 0 429.524 3.310 1 0 IGAFRO Cc1ccc(NC(=O)c2ccoc2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O ZINC000084653653 563175038 /nfs/dbraw/zinc/17/50/38/563175038.db2.gz NJOPZZLYRDEEQE-UHFFFAOYSA-N 1 0 443.507 3.291 1 0 in-vitro IGAFRO CSc1ccccc1Nc1nc(N2C[C@@H]3C[C@H]2C[NH2+]3)nc2c(NCC3CC3)ncnc12 ZINC000084670670 563175223 /nfs/dbraw/zinc/17/52/23/563175223.db2.gz SXRUXZDRZZKTST-GJZGRUSLSA-N 1 0 434.573 3.258 1 0 IGAFRO CC(=O)Nc1ccc(O)cc1OC[C@@H]([NH3+])CN1CCC2(Cc3cc(Cl)ccc3O2)CC1 ZINC000095586737 563189289 /nfs/dbraw/zinc/18/92/89/563189289.db2.gz YUOTTWWEVRTDOU-SFHVURJKSA-N 1 0 445.947 3.180 1 0 IGAFRO CCOC(=O)N1CCC([N@@H+]2CCC[C@@H](NC(=O)c3cccc(Br)c3)C2)CC1 ZINC000095596883 563191689 /nfs/dbraw/zinc/19/16/89/563191689.db2.gz LFOSDUPHWNUUKJ-QGZVFWFLSA-N 1 0 438.366 3.264 1 0 IGAFRO c1ccc2nc(N3CC(Oc4nccnc4N4CCC([NH+]5CCCC5)CC4)C3)ccc2c1 ZINC000096168750 563195307 /nfs/dbraw/zinc/19/53/07/563195307.db2.gz SXSHBILCSCBYED-UHFFFAOYSA-N 1 0 430.556 3.357 1 0 IGAFRO CCCN1C(=O)CC2(CC[NH+](CC3CCN(C(=O)OCC)CC3)CC2)c2cccnc21 ZINC000096913566 563197925 /nfs/dbraw/zinc/19/79/25/563197925.db2.gz AATNRUXRJQIOEV-UHFFFAOYSA-N 1 0 428.577 3.430 1 0 IGAFRO OCc1cc([C@@H](O)C[NH2+]CCCCCCOCCOCc2ccc(O)cc2)ccc1O ZINC000003991628 562940472 /nfs/dbraw/zinc/94/04/72/562940472.db2.gz OQQNKEIGGYNMRM-DEOSSOPVSA-N 1 0 433.545 3.007 1 0 IGAFRO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@@H+]1CCC[C@@H](C(=O)N2CCOCC2)C1 ZINC000011818776 562979361 /nfs/dbraw/zinc/97/93/61/562979361.db2.gz AGNZLEKQHABLKD-OAHLLOKOSA-N 1 0 447.919 3.103 3 0 IGAFRO O=S(=O)(NCCCC[N@@H+]1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1 ZINC000013443410 562986636 /nfs/dbraw/zinc/98/66/36/562986636.db2.gz RDGKSJPQKMCGPY-FGZHOGPDSA-N 1 0 429.561 3.118 1 0 IGAFRO COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(C[C@@H]3CCC[NH2+]3)C(=O)[C@@H]2O)cc1 ZINC000013450626 562987339 /nfs/dbraw/zinc/98/73/39/562987339.db2.gz NRCGNSUFEJUKCX-HZUJVAHNSA-N 1 0 434.458 3.500 1 0 IGAFRO Cc1ccc(C[N@@H+]2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)c(C)c1 ZINC000013527121 562991723 /nfs/dbraw/zinc/99/17/23/562991723.db2.gz MRRGKBBDXLJMCV-HXUWFJFHSA-N 1 0 433.474 3.443 1 0 in-vitro IGAFRO COc1ccc(C(=O)N[C@@H]2CCC[N@H+](CCCOc3ccc4c(c3)OCO4)C2)cc1OC ZINC000013558916 562993685 /nfs/dbraw/zinc/99/36/85/562993685.db2.gz ZHSUNHFEAUHWFP-GOSISDBHSA-N 1 0 442.512 3.096 1 0 IGAFRO OC[C@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cncn4)cc23)CC1)c1ccccc1 ZINC000013802569 563008007 /nfs/dbraw/zinc/00/80/07/563008007.db2.gz IYKHNVFYEXEGFE-SANMLTNESA-N 1 0 444.583 3.469 1 0 IGAFRO O=C1CC2(CCCC2)C[C@@H](O)N1OCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013820862 563010066 /nfs/dbraw/zinc/01/00/66/563010066.db2.gz BDMMVEQEGALIHG-HXUWFJFHSA-N 1 0 444.601 3.241 1 0 IGAFRO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCC(=O)OCC(C)(C)C)CC1 ZINC000013822799 563010288 /nfs/dbraw/zinc/01/02/88/563010288.db2.gz MYPFKLFJEKBBHF-UHFFFAOYSA-N 1 0 432.561 3.417 1 0 IGAFRO Cn1nc(-c2ccc(F)cc2)c2c1CCN(C(=O)C[C@H]([NH3+])Cc1cc(F)ccc1F)C2 ZINC000014948962 563015553 /nfs/dbraw/zinc/01/55/53/563015553.db2.gz YHOZNOCZDGPQFN-GOSISDBHSA-N 1 0 428.458 3.349 1 0 IGAFRO CS(=O)(=O)Nc1cc([C@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccccc2)ccc1O ZINC000026822066 563036977 /nfs/dbraw/zinc/03/69/77/563036977.db2.gz GTHURDNXWAMVPK-NFBKMPQASA-N 1 0 426.538 3.371 1 0 IGAFRO COc1ccc(NC(=O)N2CCN(c3c(C)cccc3C)CC2)cc1N1CC[NH+](C)CC1 ZINC000026957464 563038253 /nfs/dbraw/zinc/03/82/53/563038253.db2.gz MEOFAFSHVFKVBH-UHFFFAOYSA-N 1 0 437.588 3.418 1 0 IGAFRO O=C(Nc1ccc(Cl)cc1)NC1CC[NH+](C[C@H](O)[C@@H]2COc3ccccc3O2)CC1 ZINC000027994541 563049092 /nfs/dbraw/zinc/04/90/92/563049092.db2.gz OJYCIFGXJFLJFX-RXVVDRJESA-N 1 0 431.920 3.127 1 0 IGAFRO CCOC(=O)[C@H](Nc1ccc(C(=[NH2+])NO)cc1)c1cc(OCC)cc(O[C@H]2CCOC2)c1 ZINC000028529351 563057344 /nfs/dbraw/zinc/05/73/44/563057344.db2.gz WPARGNQRHRCECN-GHTZIAJQSA-N 1 0 443.500 3.273 1 0 IGAFRO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(C1CCCCC1)c2=O ZINC000028641509 563060285 /nfs/dbraw/zinc/06/02/85/563060285.db2.gz CVIIPJUPHIOKNG-QGZVFWFLSA-N 1 0 426.561 3.189 1 0 IGAFRO O=C1c2ccccc2S(=O)(=O)N1CCCC[NH+]1CCN(c2ccc(Cl)cc2)CC1 ZINC000028866098 563067194 /nfs/dbraw/zinc/06/71/94/563067194.db2.gz AEKRAVIJSVJVBT-UHFFFAOYSA-N 1 0 433.961 3.087 1 0 IGAFRO O=C(c1cc(F)cc(F)c1)N1CCN(c2ccc(OCCC[NH+]3CCCC3)cc2)C(=O)C1 ZINC000028870261 563067496 /nfs/dbraw/zinc/06/74/96/563067496.db2.gz NOBSINPJDRJYCC-UHFFFAOYSA-N 1 0 443.494 3.319 1 0 IGAFRO COc1ccccc1O[C@H](c1cccc(I)c1)[C@H]1C[NH2+]CCO1 ZINC000028881106 563067853 /nfs/dbraw/zinc/06/78/53/563067853.db2.gz MGRHQJGGNQRJSA-QZTJIDSGSA-N 1 0 425.266 3.408 1 0 IGAFRO CC(=O)c1c(=O)n(CC[n+]2ccccc2)nc(-c2ccc(O)cc2)c1-c1ccc(O)cc1 ZINC000029205244 563076402 /nfs/dbraw/zinc/07/64/02/563076402.db2.gz ZWMZJJFTERYQSY-UHFFFAOYSA-O 1 0 428.468 3.179 1 0 IGAFRO O=C(Nc1cccc2c(S(=O)(=O)c3cccc4ccccc43)n[nH]c21)[C@@H]1CCC[NH2+]C1 ZINC000035277685 563089821 /nfs/dbraw/zinc/08/98/21/563089821.db2.gz YOAQEPCUBHMMFC-MRXNPFEDSA-N 1 0 434.521 3.487 1 0 IGAFRO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccc(-c3ccc(F)cc3)cc1)[N@@H+]1CCC[C@@]21C(=O)OC ZINC000036386517 563094538 /nfs/dbraw/zinc/09/45/38/563094538.db2.gz HFCMPOPERBZZJR-HULNYRCFSA-N 1 0 436.483 3.176 3 0 IGAFRO NC(=O)Nc1ccc(F)cc1OC[C@@H](O)C[NH+]1CCC2(Cc3cc(Cl)ccc3O2)CC1 ZINC000038945744 563098627 /nfs/dbraw/zinc/09/86/27/563098627.db2.gz AIBNCLLVENCCGP-KRWDZBQOSA-N 1 0 449.910 3.179 1 0 IGAFRO COc1cccc(N2CC[NH+](CCCCNC(=O)c3ccc(-n4ccnc4)cc3)CC2)c1 ZINC000040847061 563107583 /nfs/dbraw/zinc/10/75/83/563107583.db2.gz QSHZDFROGASVTB-UHFFFAOYSA-N 1 0 433.556 3.213 1 0 in-vitro IGAFRO CCCC(=O)O[C@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1OC(=O)CCC)OCO5 ZINC000040934443 563112477 /nfs/dbraw/zinc/11/24/77/563112477.db2.gz XFPKJBMPXIIKGU-ZMUKGBGYSA-N 1 0 427.497 3.451 1 0 IGAFRO O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc43)c2c1)[C@@H]1CCC[NH2+]C1 ZINC000040938589 563113195 /nfs/dbraw/zinc/11/31/95/563113195.db2.gz NDTCTCKVFXXKQH-GOSISDBHSA-N 1 0 434.521 3.365 1 0 IGAFRO [NH3+]C1CCN(C(=O)c2cc(Cc3c[nH]c(=O)c4cc(Cl)c(Cl)n43)ccc2F)CC1 ZINC000045385899 563133835 /nfs/dbraw/zinc/13/38/35/563133835.db2.gz HRUCWUHJVHMCSF-UHFFFAOYSA-N 1 0 437.302 3.228 1 0 IGAFRO C[N@H+](CCCCOc1ccc(F)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000048999056 563135114 /nfs/dbraw/zinc/13/51/14/563135114.db2.gz KQROEEFEQDSOBP-JOCHJYFZSA-N 1 0 434.462 3.374 1 0 IGAFRO C[C@H]([NH3+])C(=O)Nc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2)c1 ZINC000049803611 563140118 /nfs/dbraw/zinc/14/01/18/563140118.db2.gz RVJBKLQZRWUDEF-ZDUSSCGKSA-N 1 0 431.418 3.107 1 0 IGAFRO C[NH+](C)CC(=O)N[C@@H]1CCC[C@@H](Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1 ZINC000063539769 563152362 /nfs/dbraw/zinc/15/23/62/563152362.db2.gz RGOPHVZLEMGMBZ-ZIAGYGMSSA-N 1 0 427.940 3.074 1 0 IGAFRO COc1ccccc1-c1cc(-c2c(O)c([C@H]3CC[N@H+](C)[C@H]3CO)c(OC)cc2OC)[nH]n1 ZINC000064337830 563152735 /nfs/dbraw/zinc/15/27/35/563152735.db2.gz MHNKWPGDCBTYDT-YJBOKZPZSA-N 1 0 439.512 3.255 1 0 IGAFRO COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@@H]3C[C@H]1OC[C@@H](NC(=O)Cc2ccccc2)[C@@H](C)O1 ZINC000064516242 563154264 /nfs/dbraw/zinc/15/42/64/563154264.db2.gz MCYCDVHGFYVOPY-LZUSQQTESA-N 1 0 449.551 3.242 1 0 IGAFRO CCNC(=O)c1ccc2c(c1)NC(=O)C2=CNc1ccc(N(CCC[NH+](C)C)C(C)=O)cc1 ZINC000064528103 563154775 /nfs/dbraw/zinc/15/47/75/563154775.db2.gz DTWRYSLEWSOAST-JWGURIENSA-N 1 0 449.555 3.146 1 0 IGAFRO O=C(Nc1cc(-c2cc3c([nH]2)[C@@]2(CC[NH2+]C2)CNC3=O)ccn1)c1ccc2ccccc2c1 ZINC000073240059 563171128 /nfs/dbraw/zinc/17/11/28/563171128.db2.gz OINVDTDMPCVMLA-AREMUKBSSA-N 1 0 437.503 3.457 1 0 IGAFRO O=C1C[C@@H](c2ccccc2Br)C(=O)N1CN1CC[NH+](C2CCCCC2)CC1 ZINC000084732773 563178799 /nfs/dbraw/zinc/17/87/99/563178799.db2.gz BEJUHEOQKHZUQE-SFHVURJKSA-N 1 0 434.378 3.199 1 0 IGAFRO [NH3+][C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(F)c1 ZINC000088260981 563180274 /nfs/dbraw/zinc/18/02/74/563180274.db2.gz BVNAPVIOPJPIJW-PKTZIBPZSA-N 1 0 432.561 3.134 1 0 IGAFRO C[NH+]1CCN(Cc2cccc3c2c(Br)cn3S(=O)(=O)c2ccccc2)CC1 ZINC000095562163 563182589 /nfs/dbraw/zinc/18/25/89/563182589.db2.gz MBFLODNVCSXSKE-UHFFFAOYSA-N 1 0 448.386 3.388 1 0 IGAFRO CCc1[nH]c2nc(Sc3ccc4c(c3)C(=O)NC4)nc(N3CC[C@@H]([NH3+])C3)c2c1Cl ZINC000095591847 563190375 /nfs/dbraw/zinc/19/03/75/563190375.db2.gz LIFBWJRMUBVAPW-LLVKDONJSA-N 1 0 428.949 3.106 1 0 IGAFRO CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC[C@H]([NH3+])C3)c2c1Cl ZINC000095592610 563190561 /nfs/dbraw/zinc/19/05/61/563190561.db2.gz WXCUMDKJRMUULE-JTQLQIEISA-N 1 0 426.937 3.201 1 0 IGAFRO COc1ccccc1-c1ccc2nc(NC(=O)NCCN3CC[NH+](C)CC3)sc2c1 ZINC000095602908 563193319 /nfs/dbraw/zinc/19/33/19/563193319.db2.gz AIZRLMRCMYABCS-UHFFFAOYSA-N 1 0 425.558 3.341 1 0 IGAFRO NC(=[NH2+])c1cccc(Cn2c(C(=O)NCc3cccc(C(N)=O)c3)cc3ccccc32)c1 ZINC000003831875 562939055 /nfs/dbraw/zinc/93/90/55/562939055.db2.gz NGXRQPCJQRLNMU-UHFFFAOYSA-N 1 0 425.492 3.003 1 0 IGAFRO O=C(CN1c2cc(Cl)ccc2Oc2ncccc2C1=O)NCCC[NH+]1CCCCC1 ZINC000008590382 562951645 /nfs/dbraw/zinc/95/16/45/562951645.db2.gz QWVZOJXCSUHDEQ-UHFFFAOYSA-N 1 0 428.920 3.480 1 0 IGAFRO C[C@H](NC(=O)C1CCOCC1)c1nnc2n1CC[N@@H+](Cc1ccc3ccccc3c1)CC2 ZINC000012026871 562980338 /nfs/dbraw/zinc/98/03/38/562980338.db2.gz QVHWDWDVIMLTJE-SFHVURJKSA-N 1 0 433.556 3.093 1 0 IGAFRO CC(C)(C)c1ccc(OC[C@@H](O)C[N@H+](CCO)C[C@@H](O)Cn2ccc3ccccc32)cc1 ZINC000013572432 562994419 /nfs/dbraw/zinc/99/44/19/562994419.db2.gz VAEVNYQICFQOPN-PKTZIBPZSA-N 1 0 440.584 3.034 3 0 IGAFRO C[NH+](C)CCCc1c(/C=C2/c3cc(S(C)(=O)=O)ccc3NC2=O)[nH]c2c1CCCC2 ZINC000013588466 562995967 /nfs/dbraw/zinc/99/59/67/562995967.db2.gz JOOIDGJYVPQQHV-RGEXLXHISA-N 1 0 427.570 3.284 1 0 IGAFRO COc1ccccc1N1CC[NH+](CCCNc2ncccc2C(=O)NC(C)(C)C)CC1 ZINC000013764462 563005545 /nfs/dbraw/zinc/00/55/45/563005545.db2.gz YPJUOFYBENZLLE-UHFFFAOYSA-N 1 0 425.577 3.243 1 0 IGAFRO C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)CC[NH2+]1 ZINC000013796192 563007390 /nfs/dbraw/zinc/00/73/90/563007390.db2.gz ADSIJCJEGGYQEI-CYBMUJFWSA-N 1 0 431.924 3.215 1 0 IGAFRO COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@H](C)[NH+]2CCCC2)C1 ZINC000013863717 563013351 /nfs/dbraw/zinc/01/33/51/563013351.db2.gz ONEIDYFRAIKBGR-KBXCAEBGSA-N 1 0 428.360 3.299 1 0 IGAFRO CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@@H](C)[NH+]2CCCC2)C1 ZINC000013863714 563013383 /nfs/dbraw/zinc/01/33/83/563013383.db2.gz MTYYYARFZLUVMG-BEFAXECRSA-N 1 0 426.388 3.470 1 0 IGAFRO COc1cc2c(cc1OC)[C@H]1C[C@]3(CC[N@@H+]1CC2)C(=O)N(c1ccccc1)C(=O)N3C(C)=O ZINC000017249030 563021826 /nfs/dbraw/zinc/02/18/26/563021826.db2.gz JAYCKXDLLPVWKA-CJFMBICVSA-N 1 0 449.507 3.151 1 0 IGAFRO CCOC(=O)c1cc(NC(=O)Cc2cccs2)ccc1OC[C@H](O)C[NH2+]C(C)(C)C ZINC000025978664 563027895 /nfs/dbraw/zinc/02/78/95/563027895.db2.gz ZAQLPNKRXZFNTM-MRXNPFEDSA-N 1 0 434.558 3.234 1 0 IGAFRO COc1ccc(C(=O)N[C@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2cccs2)cc1 ZINC000026295892 563030994 /nfs/dbraw/zinc/03/09/94/563030994.db2.gz FWXYQTFCSCRMTI-NRFANRHFSA-N 1 0 429.586 3.464 1 0 IGAFRO COc1ccc(NC(=O)N2CCN(c3ccc(C)cc3C)CC2)cc1N1CC[NH+](C)CC1 ZINC000026937661 563037882 /nfs/dbraw/zinc/03/78/82/563037882.db2.gz KMAOXOFEECLHEO-UHFFFAOYSA-N 1 0 437.588 3.418 1 0 IGAFRO C[NH+](C)CCN1C(=O)c2cccc3cc(NC(=O)Nc4ccc5c(c4)OCO5)cc(c32)C1=O ZINC000028712250 563062894 /nfs/dbraw/zinc/06/28/94/563062894.db2.gz XZPXJZYUWPGLSC-UHFFFAOYSA-N 1 0 446.463 3.370 1 0 IGAFRO O=C(NCC[NH+]1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1cccc(Cl)c1)C2=O ZINC000028884752 563068010 /nfs/dbraw/zinc/06/80/10/563068010.db2.gz LYTICCUNLDQUKI-UHFFFAOYSA-N 1 0 425.916 3.352 1 0 IGAFRO O=S(=O)(c1cccc2ccccc21)N1CCOc2c(N3CC[NH2+]CC3)cc(Cl)cc21 ZINC000028948464 563069302 /nfs/dbraw/zinc/06/93/02/563069302.db2.gz ODJGIIWPKGPRPV-UHFFFAOYSA-N 1 0 443.956 3.491 1 0 IGAFRO C[C@@H]1CN(C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)[C@H](C)c2nnc(C(F)(F)F)n21 ZINC000028967417 563071101 /nfs/dbraw/zinc/07/11/01/563071101.db2.gz VDLQLESOGPTTOL-FXPVBKGRSA-N 1 0 435.372 3.139 1 0 IGAFRO Cc1cc(C)n(-c2cc(NC(=O)COc3cccc(C[NH3+])c3)nc(-c3ccc(C)o3)n2)n1 ZINC000029041680 563072137 /nfs/dbraw/zinc/07/21/37/563072137.db2.gz RFVFHMYNJHWNDI-UHFFFAOYSA-N 1 0 432.484 3.324 1 0 IGAFRO CC(=O)Nc1ccc(CCOCCOc2ccc(OC[C@@H](O)C[NH2+]C(C)C)cc2)cc1 ZINC000029348079 563078800 /nfs/dbraw/zinc/07/88/00/563078800.db2.gz VXZHGZIHSLAWSW-QFIPXVFZSA-N 1 0 430.545 3.021 1 0 IGAFRO O=C(Nc1ccc2[nH]nc(S(=O)(=O)c3cccc4ccccc43)c2c1)C1CC[NH2+]CC1 ZINC000035285409 563089809 /nfs/dbraw/zinc/08/98/09/563089809.db2.gz QQYRQLGIRAUMJS-UHFFFAOYSA-N 1 0 434.521 3.487 1 0 IGAFRO [NH3+][C@@H](CC(=O)N1CCCN(C(=O)Nc2ccccc2)CC1)Cc1cc(F)c(F)cc1F ZINC000040413387 563101987 /nfs/dbraw/zinc/10/19/87/563101987.db2.gz SXFOFSMAQVXCFZ-MRXNPFEDSA-N 1 0 434.462 3.130 1 0 IGAFRO CN(C)C(=O)c1ccc2c(c1)C(=CNc1ccc(C[NH+]3CCCCC3)cc1)C(=O)NC2=O ZINC000040424043 563102871 /nfs/dbraw/zinc/10/28/71/563102871.db2.gz QFLWMLMVGGJMPY-JCMHNJIXSA-N 1 0 432.524 3.097 1 0 IGAFRO O=C(COc1ccc(C(F)(F)F)cc1)Nc1ccc2nc(CN3CC[NH2+]CC3)cnc2c1 ZINC000040575777 563105310 /nfs/dbraw/zinc/10/53/10/563105310.db2.gz VREBBUMXMALSBB-UHFFFAOYSA-N 1 0 445.445 3.071 1 0 IGAFRO CC[NH2+]C[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC[C@H]3C(=O)C[C@@]12C ZINC000040766887 563106620 /nfs/dbraw/zinc/10/66/20/563106620.db2.gz OAHYMFUZPDTHKL-PBWYFCPQSA-N 1 0 431.529 3.089 1 0 IGAFRO CC(=O)O[C@H]1C[C@@H](C[NH+](C)C)[C@]2(C)CC(=O)[C@H]3CO[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O ZINC000040810733 563106927 /nfs/dbraw/zinc/10/69/27/563106927.db2.gz RUUVSDJOLFLHAT-IEKGVNQYSA-N 1 0 431.529 3.041 1 0 IGAFRO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)Nc1c2ccccc2nc2c1CCCC2 ZINC000040953071 563114190 /nfs/dbraw/zinc/11/41/90/563114190.db2.gz RVXPRAJVEVRQIX-FQEVSTJZSA-N 1 0 441.535 3.220 1 0 IGAFRO CCC(=O)N1CC[NH+]([C@H]2C[C@@]3(C)[C@@H](CC[C@H]4[C@@H]5CC[C@H](O)[C@@]5(C)CC[C@@H]43)C[C@@H]2O)CC1 ZINC000040953886 563114373 /nfs/dbraw/zinc/11/43/73/563114373.db2.gz GIPRKCXSMGUXSI-RZMXSQDBSA-N 1 0 432.649 3.284 1 0 IGAFRO O=C(NC1CC[NH+](Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1)N1CC[C@@H](O)C1 ZINC000042989570 563116217 /nfs/dbraw/zinc/11/62/17/563116217.db2.gz CTRFGUFUXSJXQG-HXUWFJFHSA-N 1 0 436.478 3.237 1 0 IGAFRO COC(=O)c1ccc(C[C@H](C)[NH2+]C[C@H](O)c2cccc(I)c2)cc1 ZINC000045229495 563125955 /nfs/dbraw/zinc/12/59/55/563125955.db2.gz SIBBJKDLPOEAMV-UGSOOPFHSA-N 1 0 439.293 3.332 1 0 IGAFRO Cc1cnc(N2CCN(CCC[NH+]3CCCC3)CC2)nc1Oc1ccc(-n2ccnc2)cc1 ZINC000045228483 563125751 /nfs/dbraw/zinc/12/57/51/563125751.db2.gz NOAUJJVWAMCSOS-UHFFFAOYSA-N 1 0 447.587 3.371 1 0 IGAFRO CC1(C)c2[nH]nc(NC(=O)c3ccc(F)cc3)c2CN1C(=O)C1CC[NH+](C2CC2)CC1 ZINC000045392142 563134145 /nfs/dbraw/zinc/13/41/45/563134145.db2.gz VBWXQPUACHCVRW-UHFFFAOYSA-N 1 0 425.508 3.253 1 0 IGAFRO O[C@@H]1CN(Cc2cccc(Br)c2)CC[C@@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000058558404 563144451 /nfs/dbraw/zinc/14/44/51/563144451.db2.gz ZBAZGRKSPONLTP-FCHUYYIVSA-N 1 0 430.390 3.207 1 0 IGAFRO C[NH2+]C[C@@H]1OCc2ccccc2-c2c3ccccc3n(C)c2C(=O)N([C@H](C)CO)C[C@H]1C ZINC000061922868 563149487 /nfs/dbraw/zinc/14/94/87/563149487.db2.gz NEAMIVWIATVNNI-PNCHPQGNSA-N 1 0 435.568 3.423 3 0 IGAFRO CC[NH2+]Cc1cn(CCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F ZINC000064548744 563155558 /nfs/dbraw/zinc/15/55/58/563155558.db2.gz GGMAQUBHQFYNCX-UHFFFAOYSA-N 1 0 443.495 3.079 1 0 IGAFRO O=C1NC(=O)C(c2cc(N3CC[NH2+]CC3)ccc2C(F)(F)F)=C1c1c[nH]c2ccccc21 ZINC000066104076 563158666 /nfs/dbraw/zinc/15/86/66/563158666.db2.gz KSWPVLJUULLKJR-UHFFFAOYSA-N 1 0 440.425 3.164 1 0 IGAFRO COc1ccc2nc(C)cc(NC(=O)CN3C[C@H](C[NH2+]CC4CCCCC4)OC3=O)c2c1 ZINC000072119822 563163835 /nfs/dbraw/zinc/16/38/35/563163835.db2.gz UOWZTTBYAFJLKN-IBGZPJMESA-N 1 0 440.544 3.481 1 0 IGAFRO COc1ccc(C(=O)C2CC[NH+]([C@H]3CCN(Cc4ccc(F)cc4)C[C@@H]3O)CC2)cc1 ZINC000072177180 563165932 /nfs/dbraw/zinc/16/59/32/563165932.db2.gz UIWSYEZPNUYTKA-ZEQRLZLVSA-N 1 0 426.532 3.364 1 0 IGAFRO COc1ccc(C(=O)NC(=S)Nc2ccc(NC(=O)CCCC[NH+](C)C)cc2)cc1 ZINC000073199735 563170277 /nfs/dbraw/zinc/17/02/77/563170277.db2.gz URGUDGNLTYLMEQ-UHFFFAOYSA-N 1 0 428.558 3.492 1 0 IGAFRO CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC[C@@H]([NH3+])C3)c2c1Cl ZINC000095591180 563190213 /nfs/dbraw/zinc/19/02/13/563190213.db2.gz WXCUMDKJRMUULE-SNVBAGLBSA-N 1 0 426.937 3.201 1 0 in-vitro IGAFRO O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)C[N@H+]2Cc2cccc(F)c2)O1)NCC1CCCCC1 ZINC000095603741 563193573 /nfs/dbraw/zinc/19/35/73/563193573.db2.gz LWYACWLHCWNNJE-NEWJYFPISA-N 1 0 448.579 3.022 1 0 IGAFRO COc1cc(C(=O)OCCC[N@@H+]2CCCN(Cc3ccccc3)CC2)cc(OC)c1OC ZINC000095755700 563194484 /nfs/dbraw/zinc/19/44/84/563194484.db2.gz LCGPTBYKBNJRTM-UHFFFAOYSA-N 1 0 442.556 3.467 1 0 IGAFRO CC(C)Oc1ccccc1N1CC[NH+](Cc2cccc(CN3C(=O)CNC3=S)c2)CC1 ZINC000000837585 132231383 /nfs/dbraw/zinc/23/13/83/132231383.db2.gz FHAMXFSWEPGOOP-UHFFFAOYSA-N 1 0 438.597 3.013 1 0 IGAFRO C[NH+](C)CCCC(=O)OCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F ZINC000001892453 562925226 /nfs/dbraw/zinc/92/52/26/562925226.db2.gz NTJZRXIRCIXVAS-UHFFFAOYSA-N 1 0 449.429 3.427 1 0 IGAFRO CC(C)(C)c1ccc(OC[C@@H](O)C[N@H+](CCO)C[C@H](O)Cn2ccc3ccccc32)cc1 ZINC000002710301 562929939 /nfs/dbraw/zinc/92/99/39/562929939.db2.gz VAEVNYQICFQOPN-GOTSBHOMSA-N 1 0 440.584 3.034 3 0 IGAFRO C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(F)cc32)C[C@H](C)[N@H+]1C ZINC000013795951 563007309 /nfs/dbraw/zinc/00/73/09/563007309.db2.gz WPNMTAXEVMJVAQ-GASCZTMLSA-N 1 0 443.523 3.431 1 0 IGAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5cccnc5sc4c3=O)C[C@@H]21 ZINC000013807893 563008742 /nfs/dbraw/zinc/00/87/42/563008742.db2.gz ZDURCTMHLQMEOA-KBXCAEBGSA-N 1 0 448.548 3.382 1 0 IGAFRO C[NH+](C)[C@@H]1CCN(CCCOc2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)cc2)C1 ZINC000022927358 563026154 /nfs/dbraw/zinc/02/61/54/563026154.db2.gz RPACETIDTVHRKQ-XMMPIXPASA-N 1 0 437.584 3.231 1 0 IGAFRO CCN(CC)c1nnnn1-c1ccc(OC)c(CN[C@H]2CCC[NH2+][C@H]2c2ccccc2)c1 ZINC000025975046 563027859 /nfs/dbraw/zinc/02/78/59/563027859.db2.gz FZNTVQGDYPVXAL-GMAHTHKFSA-N 1 0 435.576 3.100 1 0 IGAFRO CC[NH+](CC)CCNC(=O)c1cc(Cl)c(NC(=O)CNc2ccccc2)cc1OC ZINC000026009866 563028369 /nfs/dbraw/zinc/02/83/69/563028369.db2.gz HHGFPCSDVNCWFW-UHFFFAOYSA-N 1 0 432.952 3.471 1 0 IGAFRO CS(=O)(=O)Nc1cc([C@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccccc2)ccc1O ZINC000026822056 563036895 /nfs/dbraw/zinc/03/68/95/563036895.db2.gz GTHURDNXWAMVPK-NZQKXSOJSA-N 1 0 426.538 3.371 1 0 IGAFRO CC(C)(C)NC(=O)[C@@H]1CCC[C@@H]1[NH2+]C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000027626946 563044669 /nfs/dbraw/zinc/04/46/69/563044669.db2.gz NDFLKJAJJCUUCZ-ANULTFPQSA-N 1 0 447.620 3.156 1 0 IGAFRO NC(=[NH2+])c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2)c1 ZINC000028097196 563050549 /nfs/dbraw/zinc/05/05/49/563050549.db2.gz QTNNQPXWDQUNSF-UHFFFAOYSA-N 1 0 441.488 3.232 1 0 IGAFRO CCc1nnc([C@H]2C[C@]34C=C[C@]2(OC)[C@@H]2Oc5c6c(ccc5OC)C[C@H]3[N@@H+](C)CC[C@]624)o1 ZINC000028260113 563052438 /nfs/dbraw/zinc/05/24/38/563052438.db2.gz SEWPLOGFQRYTCX-ZZNKZRKUSA-N 1 0 435.524 3.029 1 0 IGAFRO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)c1ccc2c(c1)[nH]c(=O)n(C1CCCCC1)c2=O ZINC000028639877 563060101 /nfs/dbraw/zinc/06/01/01/563060101.db2.gz LOVHOTNEYGISBR-GOSISDBHSA-N 1 0 426.561 3.189 1 0 IGAFRO C[NH+](C)CCN1C(=O)c2cccc3cc(NCc4ccc5c(c4)OCCO5)cc(c32)C1=O ZINC000028712277 563062868 /nfs/dbraw/zinc/06/28/68/563062868.db2.gz NVBUGBKOEDFNJV-UHFFFAOYSA-N 1 0 431.492 3.381 1 0 IGAFRO Oc1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5 ZINC000029416292 563080093 /nfs/dbraw/zinc/08/00/93/563080093.db2.gz CUQKJOSTIUNQEU-IFKAHUTRSA-N 1 0 430.504 3.278 1 0 IGAFRO O[C@H]1CN(Cc2ccccc2Br)CC[C@@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000034661710 563086930 /nfs/dbraw/zinc/08/69/30/563086930.db2.gz VJRSTFDCSIUBGZ-VXKWHMMOSA-N 1 0 430.390 3.207 1 0 IGAFRO c1coc(CN(CCC[NH2+]Cc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)c1 ZINC000035970636 563090521 /nfs/dbraw/zinc/09/05/21/563090521.db2.gz UCZMKRVJWQMQJO-UHFFFAOYSA-N 1 0 438.513 3.232 1 0 IGAFRO CCc1[nH+]c(N)nc(N(C)C)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000036349172 563093114 /nfs/dbraw/zinc/09/31/14/563093114.db2.gz DLZDAXDOMHVHHV-UHFFFAOYSA-N 1 0 425.558 3.370 1 0 IGAFRO C[NH+]1CCN(c2ccc(NC=C3c4cc(N5CCCCC5)ccc4C(=O)NC3=O)cc2)CC1 ZINC000040938845 563113185 /nfs/dbraw/zinc/11/31/85/563113185.db2.gz ZKLXKUXSMBWFGK-MOHJPFBDSA-N 1 0 445.567 3.152 1 0 IGAFRO O=S(=O)(NC[C@@H](NC12CCC(CC1)C[NH2+]C2)c1ccccc1)c1ccc(Cl)cc1 ZINC000058512575 563143929 /nfs/dbraw/zinc/14/39/29/563143929.db2.gz MRZOLFKPZOCHHE-PDRFFQIWSA-N 1 0 434.005 3.481 1 0 IGAFRO O=C(NCC[NH+]1CCC2(CC1)C(=O)NCN2c1ccc(Cl)cc1)c1ccc(Cl)cc1 ZINC000072138307 563164275 /nfs/dbraw/zinc/16/42/75/563164275.db2.gz RRCKIBSVEJRPCT-UHFFFAOYSA-N 1 0 447.366 3.152 1 0 IGAFRO Cc1ccc(NS(=O)(=O)c2cc3c(cc2N2CC[C@@H]([NH+](C)C)C2)NC(=O)CC3)cc1C ZINC000073223385 563170846 /nfs/dbraw/zinc/17/08/46/563170846.db2.gz NFXGFWJXAFTFGK-LJQANCHMSA-N 1 0 442.585 3.129 1 0 IGAFRO O=C(c1ccc(F)cc1)C1CC[NH+]([C@@H]2CN(C(=O)c3ccc(F)cc3)CC[C@H]2O)CC1 ZINC000084741084 563179094 /nfs/dbraw/zinc/17/90/94/563179094.db2.gz WPXBLHLULZKGJW-FGZHOGPDSA-N 1 0 428.479 3.135 1 0 IGAFRO C[NH2+][C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccccc1 ZINC000088260775 563180239 /nfs/dbraw/zinc/18/02/39/563180239.db2.gz ASEYGQZFMNXZIV-RPWUZVMVSA-N 1 0 428.598 3.255 1 0 IGAFRO CC(C)[C@@](C)(O)[C@@H]1CN(c2ccc(C(F)(F)F)c(-c3[nH]nc4ncccc43)n2)CC[NH2+]1 ZINC000095581175 563187597 /nfs/dbraw/zinc/18/75/97/563187597.db2.gz XCOCBCMPDCQQRX-MGPUTAFESA-N 1 0 434.466 3.224 1 0 IGAFRO Cc1oc(-c2cccs2)nc1C[S@](=O)CC(=O)NCCC[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000012469313 526749614 /nfs/dbraw/zinc/74/96/14/526749614.db2.gz QGYSEQCMSZKWQJ-GZRVVXPKSA-N 1 0 437.631 3.444 1 0 IGAFRO CCC[C@@](C)(O)[C@@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(ccc4OC)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000001656901 562924054 /nfs/dbraw/zinc/92/40/54/562924054.db2.gz LOOHQOHHYOAWOS-YURBEMDOSA-N 1 0 425.569 3.467 1 0 IGAFRO Cc1ccccc1C[C@@H]1C(=O)N[C@H](C)CCN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000006745465 562948292 /nfs/dbraw/zinc/94/82/92/562948292.db2.gz QNTSUJJQTWGLNO-YBOAYWMSSA-N 1 0 447.501 3.021 1 0 IGAFRO Cc1c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1Cc1ccccn1 ZINC000013609676 562997705 /nfs/dbraw/zinc/99/77/05/562997705.db2.gz ZNOSSYNGGCPWQR-QFIPXVFZSA-N 1 0 430.483 3.268 1 0 IGAFRO Oc1ccc2c3c1O[C@H]1C4(CC[C@@]5(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]315)Oc1ccccc1O4 ZINC000013734641 563002183 /nfs/dbraw/zinc/00/21/83/563002183.db2.gz HJKPRFHQSGEUNO-ZBCONREDSA-N 1 0 433.504 3.124 1 0 IGAFRO CCCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C[NH+]2CCCC2)C1 ZINC000013832111 563011370 /nfs/dbraw/zinc/01/13/70/563011370.db2.gz SSNIDNNYVUIGSX-KRWDZBQOSA-N 1 0 426.388 3.471 1 0 IGAFRO COc1ccc(Br)cc1C1=[NH+]CC[C@@H](CN2CCN(c3ccccc3)CC2)N1 ZINC000022927165 563026058 /nfs/dbraw/zinc/02/60/58/563026058.db2.gz RVBVZFLMCDGFOZ-SFHVURJKSA-N 1 0 443.389 3.388 1 0 IGAFRO OC[C@H](c1ccccc1)N1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000022939234 563026707 /nfs/dbraw/zinc/02/67/07/563026707.db2.gz KWFSABSQVNXQKZ-RUZDIDTESA-N 1 0 430.556 3.032 1 0 IGAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4cc(Cl)ccc4c3=O)C[C@@H]21 ZINC000026158658 563029203 /nfs/dbraw/zinc/02/92/03/563029203.db2.gz YBNNEESMGJJPKH-IFXJQAMLSA-N 1 0 425.916 3.426 1 0 IGAFRO C[NH+](C)CCOCCn1cc(C2=C(c3c[nH]c4ccccc43)C(=O)NC2=O)c2ccccc21 ZINC000026652565 563034687 /nfs/dbraw/zinc/03/46/87/563034687.db2.gz PHMWNTVXCWPAHB-UHFFFAOYSA-N 1 0 442.519 3.268 1 0 IGAFRO Cc1cc(S(C)(=O)=O)ccc1OC[C@H](O)C[NH2+]C(C)(C)Cc1c[nH]c2ccccc12 ZINC000026730637 563035962 /nfs/dbraw/zinc/03/59/62/563035962.db2.gz QFBVBGDWSKMBAC-GOSISDBHSA-N 1 0 430.570 3.230 1 0 IGAFRO C[N@@H+](Cc1ccc2cc(Cl)ccc2n1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000026962480 563038256 /nfs/dbraw/zinc/03/82/56/563038256.db2.gz YHNQTLRSFJOOEO-LJQANCHMSA-N 1 0 449.960 3.131 1 0 IGAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(Cc2c[nH]c3ccccc23)n[nH]1 ZINC000028637116 563059856 /nfs/dbraw/zinc/05/98/56/563059856.db2.gz DFFXSXZBNFOLJE-OAQYLSRUSA-N 1 0 441.539 3.495 1 0 IGAFRO Cc1nnc(CNC(=O)[C@H]([NH3+])CC(C)C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000028765756 563064044 /nfs/dbraw/zinc/06/40/44/563064044.db2.gz RHPVTRKAXCPVAZ-LJQANCHMSA-N 1 0 439.947 3.450 1 0 IGAFRO CC(C)(C)c1nnc(C(=O)[C@@H]2C[C@H](F)CN2C(=O)C[NH2+]C(C)(C)Cc2ccc(F)cc2)o1 ZINC000028823416 563065976 /nfs/dbraw/zinc/06/59/76/563065976.db2.gz BZVRQLZAQWLPMV-IRXDYDNUSA-N 1 0 448.514 3.239 1 0 IGAFRO CN(C)C(=O)C1(c2ccc(Cl)cc2)CC[NH+](CCN2C(=O)COc3ccccc32)CC1 ZINC000028826463 563066505 /nfs/dbraw/zinc/06/65/05/563066505.db2.gz VAMSHILYPFTFGL-UHFFFAOYSA-N 1 0 441.959 3.187 1 0 IGAFRO CC(C)CCNC(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@@H]([NH3+])CC(C)C)Cc1ccccc1)C(C)C ZINC000029203305 563076314 /nfs/dbraw/zinc/07/63/14/563076314.db2.gz QZUXJQWIIVGFJI-GPXNEJASSA-N 1 0 445.648 3.481 1 0 IGAFRO [NH3+][C@H](Cc1ccccc1)C(=O)N1CCN(CCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000029211901 563076610 /nfs/dbraw/zinc/07/66/10/563076610.db2.gz DCKGIDATFXTMSY-OAQYLSRUSA-N 1 0 437.975 3.014 1 0 IGAFRO COc1ccc2c(c1)CCN(CCC[N@H+](C)CCc1ccc(OC)c(OC)c1)C(=O)C2 ZINC000029316032 563077598 /nfs/dbraw/zinc/07/75/98/563077598.db2.gz XIDPECXZFSVHDH-UHFFFAOYSA-N 1 0 426.557 3.204 1 0 IGAFRO O=C(Nc1ccc2c(c1)[nH]nc2S(=O)(=O)c1cccc2ccccc21)C1CC[NH2+]CC1 ZINC000035285428 563089825 /nfs/dbraw/zinc/08/98/25/563089825.db2.gz NICGGCUDNLVQSM-UHFFFAOYSA-N 1 0 434.521 3.487 1 0 IGAFRO Cc1ccc(C(=O)N2C[C@H]3C[NH2+]C[C@@H](C2)O3)cc1NC(=O)CC12CC3CC(CC(C3)C1)C2 ZINC000036436700 563095329 /nfs/dbraw/zinc/09/53/29/563095329.db2.gz XYNNEMHCLNODBL-GJXYPHGBSA-N 1 0 437.584 3.353 1 0 in-vitro IGAFRO C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(-c4ccc5[nH]c(=O)[nH]c5c4)c3n2)CC1 ZINC000040394316 563100382 /nfs/dbraw/zinc/10/03/82/563100382.db2.gz SAWILEAWPGPJKO-UHFFFAOYSA-N 1 0 428.418 3.237 1 0 IGAFRO Cc1ccc(-c2c3cc(S(N)(=O)=O)ccc3[nH]c2C(=O)N[n+]2c(C)cc(C)cc2C)cc1 ZINC000040394839 563100583 /nfs/dbraw/zinc/10/05/83/563100583.db2.gz WOAYEAZNVGHCDU-UHFFFAOYSA-O 1 0 449.556 3.387 1 0 IGAFRO COc1cc(-n2ccnc(OCCc3ccccc3)c2=O)ccc1OCC[NH+]1CCCC1 ZINC000040892599 563110077 /nfs/dbraw/zinc/11/00/77/563110077.db2.gz KSQKNCXHKSMPJW-UHFFFAOYSA-N 1 0 435.524 3.337 1 0 IGAFRO Cc1ccc(-c2ccc(S(=O)(=O)N3CCCC[C@H]3C(=O)N3C[C@@H](C)[NH2+][C@@H](C)C3)cc2)o1 ZINC000040919003 563112064 /nfs/dbraw/zinc/11/20/64/563112064.db2.gz WBUBQGVRFHEWAC-FVJLSDCUSA-N 1 0 445.585 3.007 1 0 IGAFRO Cc1cccc(S(=O)(=O)NCCCCNC(=[NH2+])N2CCC(c3ccccc3)CC2)c1 ZINC000043023532 563117326 /nfs/dbraw/zinc/11/73/26/563117326.db2.gz RZOIHDCWNBLLNA-UHFFFAOYSA-N 1 0 428.602 3.457 1 0 IGAFRO C[C@@H](C[NH3+])Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 ZINC000043066760 563117935 /nfs/dbraw/zinc/11/79/35/563117935.db2.gz QIUSLJYMNMJMRD-ZDUSSCGKSA-N 1 0 447.538 3.317 1 0 IGAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4cc5ccccn5n4)CC3)c2c1 ZINC000045193382 563124083 /nfs/dbraw/zinc/12/40/83/563124083.db2.gz SQWLCFYTDDXVHA-VWLOTQADSA-N 1 0 431.540 3.179 1 0 IGAFRO O=C(CCc1nc2ccccc2[nH]1)Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1 ZINC000049049158 563136741 /nfs/dbraw/zinc/13/67/41/563136741.db2.gz PZDKHJUNKHEOJC-QHCPKHFHSA-N 1 0 429.524 3.395 1 0 IGAFRO C[NH+]1CCN(c2cn(S(=O)(=O)c3ccccc3Br)c3ccccc23)CC1 ZINC000066058829 563156857 /nfs/dbraw/zinc/15/68/57/563156857.db2.gz HJAPICCHMZJHCP-UHFFFAOYSA-N 1 0 434.359 3.393 1 0 IGAFRO O=C(NCc1ccccc1)[C@H](CCO)N1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000066066426 563157100 /nfs/dbraw/zinc/15/71/00/563157100.db2.gz YPCXDDKHBOMGOH-SANMLTNESA-N 1 0 443.591 3.461 1 0 IGAFRO CC1(C)C(=O)NC(=O)N1C[C@@H]([NH3+])COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1 ZINC000066166262 563159792 /nfs/dbraw/zinc/15/97/92/563159792.db2.gz JHJGUSCPZQFRBZ-OAHLLOKOSA-N 1 0 437.418 3.289 1 0 IGAFRO CC(C)[NH2+]C[C@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1)c1ccc(Cl)cc1 ZINC000066258867 563160369 /nfs/dbraw/zinc/16/03/69/563160369.db2.gz CAICXYBBTBZAKS-LPHOPBHVSA-N 1 0 443.979 3.152 1 0 IGAFRO O=C(Nc1cccc(OCCCC(=O)N2CC[NH2+]CC2)c1)NC12CC3CC(CC(C3)C1)C2 ZINC000066259232 563160500 /nfs/dbraw/zinc/16/05/00/563160500.db2.gz YWGKWAROKSZASK-UHFFFAOYSA-N 1 0 440.588 3.368 1 0 IGAFRO CS(=O)(=O)N(CC[NH3+])c1ccc(Nc2ncc3cnn(C4CCCCCC4)c3n2)cc1 ZINC000072178224 563166181 /nfs/dbraw/zinc/16/61/81/563166181.db2.gz BCBUOCNTMGMTQK-UHFFFAOYSA-N 1 0 443.577 3.190 1 0 IGAFRO O=c1ccnc2ccc(-c3cnc4nc(N5CCC([NH+]6CCCCC6)CC5)oc4c3)cn12 ZINC000073311970 563172267 /nfs/dbraw/zinc/17/22/67/563172267.db2.gz JFZFVXXUKMKJIL-UHFFFAOYSA-N 1 0 430.512 3.352 1 0 IGAFRO [NH3+]C1CCC(Cn2nc(-c3ccccc3)c3cnc(NCCCN4CCOCC4)nc32)CC1 ZINC000084653522 563175005 /nfs/dbraw/zinc/17/50/05/563175005.db2.gz BXLNUAFWSAKMDZ-UHFFFAOYSA-N 1 0 449.603 3.145 1 0 IGAFRO CN(C)C(=O)[C@H]1Cc2ccccc2N1C(=O)CC[N@@H+]1CC[C@@H]2c3ccccc3CC[C@@H]2C1 ZINC000084726392 563178164 /nfs/dbraw/zinc/17/81/64/563178164.db2.gz CQGJHTXIGRREAM-NMVJMZGASA-N 1 0 431.580 3.475 1 0 IGAFRO CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3[N@@H+]2C)cc1 ZINC000095587213 563189366 /nfs/dbraw/zinc/18/93/66/563189366.db2.gz AQODXCHGIFZIIO-ZAAXVRCTSA-N 1 0 436.560 3.202 1 0 IGAFRO CC(C)[C@H]([NH3+])C(=O)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl ZINC000001854922 562924885 /nfs/dbraw/zinc/92/48/85/562924885.db2.gz DKOINVRWSVIASA-IBGZPJMESA-N 1 0 436.339 3.287 1 0 IGAFRO CC(C)(C)NC(=O)c1ccccc1CC[C@@H](O)C[N@H+]1CCCC[C@@H]1C(=O)NC(C)(C)C ZINC000005885564 562945289 /nfs/dbraw/zinc/94/52/89/562945289.db2.gz NLIMJYNLARWQCI-TZIWHRDSSA-N 1 0 431.621 3.278 1 0 IGAFRO COc1ccc2cc(C[NH2+][C@H]3CCS(=O)(=O)C3)c(-c3ccc(OC)c(OC)c3)nc2c1 ZINC000012080147 562980828 /nfs/dbraw/zinc/98/08/28/562980828.db2.gz FPCWXUGASISLOA-SFHVURJKSA-N 1 0 442.537 3.204 1 0 IGAFRO [NH3+][C@H](CCc1ccccc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444788 562986812 /nfs/dbraw/zinc/98/68/12/562986812.db2.gz VCYFASOCVKPRSB-RUZDIDTESA-N 1 0 449.595 3.153 1 0 IGAFRO CC(C)(C)c1ccc(OC[C@H](O)C[N@H+](CCO)C[C@@H](O)Cn2ccc3ccccc32)cc1 ZINC000013572435 562994376 /nfs/dbraw/zinc/99/43/76/562994376.db2.gz VAEVNYQICFQOPN-DHIUTWEWSA-N 1 0 440.584 3.034 3 0 IGAFRO COc1ccc(CC[N@H+](C)CCC[C@H]2Oc3cc4c(cc3NC2=O)OCCO4)cc1OC ZINC000013780773 563006531 /nfs/dbraw/zinc/00/65/31/563006531.db2.gz SIAXBMJNTBTIQF-LJQANCHMSA-N 1 0 442.512 3.129 1 0 IGAFRO C[N@H+](CCCN1C(=O)CS[C@H]1c1ccc(O)cc1)CCOc1ccc2c(c1)OCO2 ZINC000013799712 563007735 /nfs/dbraw/zinc/00/77/35/563007735.db2.gz BDYOAEIUBPMJJM-QFIPXVFZSA-N 1 0 430.526 3.096 1 0 IGAFRO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCC(=O)OC[C@@H](C)CC)CC1 ZINC000013822795 563010263 /nfs/dbraw/zinc/01/02/63/563010263.db2.gz JQGXTRLSVKQMOV-IBGZPJMESA-N 1 0 432.561 3.417 1 0 IGAFRO C[NH2+]C[C@@H]1CCn2c3ccccc3c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2C1 ZINC000013861124 563012733 /nfs/dbraw/zinc/01/27/33/563012733.db2.gz GOIGMLFGWCXFQS-MRXNPFEDSA-N 1 0 438.531 3.482 1 0 IGAFRO COC(=O)c1c(OCc2ccc(F)cc2)cc(=O)n2c1CC[N@H+](Cc1ccccc1)CC2 ZINC000020997955 563025146 /nfs/dbraw/zinc/02/51/46/563025146.db2.gz VJSAYTRJUCROJF-UHFFFAOYSA-N 1 0 436.483 3.411 1 0 IGAFRO COc1ccc(CC[NH2+]C[C@@H](O)COc2ccc(-c3nc(Cl)c[nH]3)cc2)cc1OC ZINC000026018042 563028550 /nfs/dbraw/zinc/02/85/50/563028550.db2.gz XEXJIIOIDAVATL-QGZVFWFLSA-N 1 0 431.920 3.319 1 0 IGAFRO CC(C)[N@@H+](Cc1ccc2ccccc2n1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000026962871 563038311 /nfs/dbraw/zinc/03/83/11/563038311.db2.gz WSLGWVZNWPUSLS-NRFANRHFSA-N 1 0 443.569 3.257 1 0 IGAFRO CC(C)N(C)C(=O)[C@H](Cc1ccc(C[NH3+])cc1)NS(=O)(=O)c1ccc2ccccc2c1 ZINC000027849714 563047276 /nfs/dbraw/zinc/04/72/76/563047276.db2.gz PBLPUDJCDQGVPM-QHCPKHFHSA-N 1 0 439.581 3.055 1 0 IGAFRO CN(C(=O)CNC(=O)[C@H]([NH3+])Cc1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000027865843 563047543 /nfs/dbraw/zinc/04/75/43/563047543.db2.gz VDKALJALMRQMMZ-OAQYLSRUSA-N 1 0 449.938 3.220 1 0 IGAFRO O=C(C[C@H]1CCC[NH2+]C1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027996108 563049033 /nfs/dbraw/zinc/04/90/33/563049033.db2.gz OCQMLWAKDUESEF-CJAUYULYSA-N 1 0 439.003 3.457 1 0 IGAFRO COC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(OC4CC[NH2+]CC4)cc3)o2)n1 ZINC000029136014 563076179 /nfs/dbraw/zinc/07/61/79/563076179.db2.gz CUFTXQMNNKVEMX-UHFFFAOYSA-N 1 0 435.480 3.470 1 0 IGAFRO COc1ccc(CC[N@H+](C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1 ZINC000029252522 563077338 /nfs/dbraw/zinc/07/73/38/563077338.db2.gz YNZRMJASGPITFJ-UHFFFAOYSA-N 1 0 426.557 3.204 1 0 IGAFRO CC(C)n1nc(C(=O)NCC[NH+]2CCC(NC(=O)c3ccccc3)CC2)c2ccccc21 ZINC000029560051 563082323 /nfs/dbraw/zinc/08/23/23/563082323.db2.gz VMSWNFDFACGWJR-UHFFFAOYSA-N 1 0 433.556 3.241 1 0 IGAFRO O[C@H]1CN(Cc2ccccc2Br)CC[C@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000034661709 563086872 /nfs/dbraw/zinc/08/68/72/563086872.db2.gz VJRSTFDCSIUBGZ-YADHBBJMSA-N 1 0 430.390 3.207 1 0 IGAFRO COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1C[N@@H+]1CC[C@H](C(N)=O)C1 ZINC000034800036 563087148 /nfs/dbraw/zinc/08/71/48/563087148.db2.gz LJQYPRWRCBYQIO-LBPRGKRZSA-N 1 0 429.883 3.482 1 0 IGAFRO O=C(Nc1cc(Br)ccc1N1CC[NH2+]CC1)c1cc(=O)c2ccccc2o1 ZINC000034803867 563087769 /nfs/dbraw/zinc/08/77/69/563087769.db2.gz FTIULOUIXJDGBN-UHFFFAOYSA-N 1 0 428.286 3.217 1 0 IGAFRO C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Oc4cccc(F)c4)CC3)cc2)CC[NH2+]1 ZINC000034850414 563088238 /nfs/dbraw/zinc/08/82/38/563088238.db2.gz ZOBLQKIECISDQA-IBGZPJMESA-N 1 0 425.548 3.232 1 0 IGAFRO O=C(Nc1cccc2c(S(=O)(=O)c3cccc4ccccc43)n[nH]c21)C1CC[NH2+]CC1 ZINC000035277680 563089817 /nfs/dbraw/zinc/08/98/17/563089817.db2.gz AOAFAFLOTNULTE-UHFFFAOYSA-N 1 0 434.521 3.487 1 0 IGAFRO CC[C@@H](C)Sc1ccc([C@@H]2[C@@H]3C(=O)N(C)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCC[N@H+]23)cc1 ZINC000036386510 563094562 /nfs/dbraw/zinc/09/45/62/563094562.db2.gz LSQCZRUKUQGAAE-REZAEPCHSA-N 1 0 430.570 3.261 3 0 IGAFRO C[NH2+]C[C@@H](O)Cn1c2ccc(O)cc2c2c1cc(-c1ccccc1Cl)c1c2C(=O)NC1=O ZINC000040392921 563100116 /nfs/dbraw/zinc/10/01/16/563100116.db2.gz AKRLJMPQUMPSSS-CYBMUJFWSA-N 1 0 449.894 3.284 1 0 IGAFRO O[C@H]1CCN(Cc2ccc(Br)cc2)C[C@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000040564185 563104713 /nfs/dbraw/zinc/10/47/13/563104713.db2.gz MLPKOPXBTFTBAZ-YADHBBJMSA-N 1 0 430.390 3.207 1 0 IGAFRO NC(=[NH2+])SCCCN1C(=O)C2=C(C1=O)N1c3ccccc3C[C@H]1c1cccc3ccn2c31 ZINC000040913555 563111121 /nfs/dbraw/zinc/11/11/21/563111121.db2.gz XAOYRTHHGGFHKY-SFHVURJKSA-N 1 0 443.532 3.313 1 0 IGAFRO C[N@H+](CCCNC(=O)c1ccc(O)cc1)CCCNC(=O)c1ccc2cc(O)ccc2c1 ZINC000045301082 563129217 /nfs/dbraw/zinc/12/92/17/563129217.db2.gz XWLYCCSVQQIUBD-UHFFFAOYSA-N 1 0 435.524 3.123 1 0 IGAFRO C[NH+](C)CCCNc1ncc(C(=O)NCc2ccccc2)c(NCCc2ccccc2)n1 ZINC000045315003 563129765 /nfs/dbraw/zinc/12/97/65/563129765.db2.gz HXDSDWNWZFONEA-UHFFFAOYSA-N 1 0 432.572 3.425 1 0 IGAFRO O=C(NCc1ccc(F)cc1)N(c1ccc(Cl)cc1)C1CC[NH+](C[C@H](O)CO)CC1 ZINC000049124665 563138832 /nfs/dbraw/zinc/13/88/32/563138832.db2.gz DMGYGYNTXMBMRD-NRFANRHFSA-N 1 0 435.927 3.013 1 0 IGAFRO [NH3+]CCCCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1 ZINC000058582804 563145150 /nfs/dbraw/zinc/14/51/50/563145150.db2.gz XNZFTFAMVCQKSU-UHFFFAOYSA-N 1 0 434.540 3.098 1 0 IGAFRO O=C(Nc1ccn(CCC[NH+]2CCN(c3ccccc3)CC2)c(=O)n1)OCc1ccccc1 ZINC000061922398 563149407 /nfs/dbraw/zinc/14/94/07/563149407.db2.gz UWZQBAJOGQTUKT-UHFFFAOYSA-N 1 0 447.539 3.204 3 0 IGAFRO COC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)CC[NH2+]C1CCCC1 ZINC000061943358 563150977 /nfs/dbraw/zinc/15/09/77/563150977.db2.gz OJWVOAFAJJRURI-ZDUSSCGKSA-N 1 0 437.389 3.219 3 0 IGAFRO CC[C@@H]1SCc2ncnc(N3CCN(C(=O)[C@H]([NH3+])Cc4ccc(Cl)cc4)CC3)c21 ZINC000066058775 563156914 /nfs/dbraw/zinc/15/69/14/563156914.db2.gz ANUUSLSUVOFECW-AEFFLSMTSA-N 1 0 431.993 3.047 1 0 IGAFRO CC(C)[NH2+]C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C)OC3)CC1)c1ccc(Cl)cc1 ZINC000066258868 563160314 /nfs/dbraw/zinc/16/03/14/563160314.db2.gz CAICXYBBTBZAKS-VQIMIIECSA-N 1 0 443.979 3.152 1 0 IGAFRO COC(=O)c1ccc2c(c1)c1c(n2CCC[N@@H+]2CCC[C@@H](C(=O)N(C)C)C2)CCCC1 ZINC000073167036 563169699 /nfs/dbraw/zinc/16/96/99/563169699.db2.gz AUHKOGVKULFDQF-LJQANCHMSA-N 1 0 425.573 3.497 1 0 IGAFRO CN(C)C(=O)[C@@H]1Cc2ccccc2N1C(=O)CCN1CC[NH+](C2CCCCCCC2)CC1 ZINC000084726348 563178210 /nfs/dbraw/zinc/17/82/10/563178210.db2.gz DXAIDZQYIDEULO-DEOSSOPVSA-N 1 0 440.632 3.153 1 0 IGAFRO C[N@@H+]1CCC[C@H]1CCNC(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1 ZINC000095573382 563185008 /nfs/dbraw/zinc/18/50/08/563185008.db2.gz TVNOCBBPVJZFOJ-SFHVURJKSA-N 1 0 429.590 3.033 1 0 IGAFRO Nc1ncc(-c2ccc(C(=O)N3CC[NH2+]CC3)cc2)cc1-c1ccc(C(F)(F)F)nc1 ZINC000095576332 563185926 /nfs/dbraw/zinc/18/59/26/563185926.db2.gz YKYRALGUUUMXIK-UHFFFAOYSA-N 1 0 427.430 3.457 1 0 IGAFRO CC[NH2+]C[C@@](O)(CCCCC[C@@H]1CC[C@H]2C[C@@H]1CC[C@]21CC[C@@H](O)[C@H](C)[NH2+]1)CC(=O)[O-] ZINC000085488181 291355181 /nfs/dbraw/zinc/35/51/81/291355181.db2.gz HUWYQTFAKWTNMD-ISBDMRCQSA-N 1 0 438.653 3.450 1 0 biogenic,in-vitro IGAFRO CNC(=[NH2+])N[C@@H]1CCCC[C@@H]1CC[C@H](O)C[C@@H](CCc1ccc(O)c(OC)c1)OC(C)=O ZINC000085628382 291356149 /nfs/dbraw/zinc/35/61/49/291356149.db2.gz ZZZMBMVXJJSIBR-PLACYPQZSA-N 1 0 449.592 3.099 1 0 biogenic,in-vitro IGAFRO C[NH+]1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CO3)CC1 ZINC000003931077 132268140 /nfs/dbraw/zinc/26/81/40/132268140.db2.gz FAKWTGCDJRCHLT-INIZCTEOSA-N 1 0 435.446 3.071 1 0 IGAFRO CC[NH+]1CCN([C@@H](c2cccc(F)c2)c2c(O)cc(C)n(Cc3ccco3)c2=O)CC1 ZINC000021098234 521692910 /nfs/dbraw/zinc/69/29/10/521692910.db2.gz SLAGVSRCRVOUJS-QHCPKHFHSA-N 1 0 425.504 3.370 1 0 aggregator IGAFRO COCc1nc2c([nH]1)c(OC)cc(-c1nc3cc(N4CC[NH+](C)CC4)ccc3[nH]1)c2OC ZINC000001658052 562924172 /nfs/dbraw/zinc/92/41/72/562924172.db2.gz RLUIGVFSEGETHV-UHFFFAOYSA-N 1 0 436.516 3.022 1 0 IGAFRO CCCC[NH+](CCCC)CCNC(=O)Cn1nc(CC)n2c3ccsc3cc2c1=O ZINC000006749406 562948300 /nfs/dbraw/zinc/94/83/00/562948300.db2.gz DRXBFNGZQUQEOF-UHFFFAOYSA-N 1 0 431.606 3.292 1 0 IGAFRO CC[C@@]1(C2CC[NH+](Cc3ccoc3)CC2)NC(=O)N(C[C@@H]2COc3ccccc3O2)C1=O ZINC000012026545 562980247 /nfs/dbraw/zinc/98/02/47/562980247.db2.gz KQYKLQASQVGJEY-DVECYGJZSA-N 1 0 439.512 3.032 1 0 IGAFRO Cc1ncoc1C(=O)N1CCOc2ccc(C[NH+]3CCC(Oc4cccnc4)CC3)cc2C1 ZINC000012023257 562980304 /nfs/dbraw/zinc/98/03/04/562980304.db2.gz HHXOBHJRDORLKT-UHFFFAOYSA-N 1 0 448.523 3.456 1 0 IGAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2cc3ccccc3oc2=O)CC1 ZINC000013526213 562991674 /nfs/dbraw/zinc/99/16/74/562991674.db2.gz UCVFOYIRJYVIDW-UHFFFAOYSA-N 1 0 435.524 3.134 1 0 IGAFRO Cc1ccccc1CN1C[C@@H]2C[C@@H](c3cnc(N4CCOCC4)s3)[N@@H+]3CCC[C@@]23C1=O ZINC000013594053 562996564 /nfs/dbraw/zinc/99/65/64/562996564.db2.gz DULSOXGHVXNIDA-SKPFHBQLSA-N 1 0 438.597 3.226 3 0 IGAFRO COc1cccc(C(=O)NCCCC[NH+]2CCN(c3nsc4ccccc43)CC2)c1N ZINC000013747191 563004159 /nfs/dbraw/zinc/00/41/59/563004159.db2.gz MDAWBIVBCZPWJB-UHFFFAOYSA-N 1 0 439.585 3.219 1 0 IGAFRO C[NH+](C)CCc1c[nH]c2ccc(Cc3nc(-c4ccc(NS(C)(=O)=O)cc4)no3)cc12 ZINC000013827485 563010682 /nfs/dbraw/zinc/01/06/82/563010682.db2.gz YIRZCLCPNKBHHA-UHFFFAOYSA-N 1 0 439.541 3.284 1 0 IGAFRO CCCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H](C[NH+]2CCCC2)C1 ZINC000013832112 563011256 /nfs/dbraw/zinc/01/12/56/563011256.db2.gz SSNIDNNYVUIGSX-QGZVFWFLSA-N 1 0 426.388 3.471 1 0 IGAFRO COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@@H](C)[NH+]2CCCC2)C1 ZINC000013863718 563013407 /nfs/dbraw/zinc/01/34/07/563013407.db2.gz ONEIDYFRAIKBGR-KDOFPFPSSA-N 1 0 428.360 3.299 1 0 IGAFRO CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@H](C)[NH2+]CCCN1CCOCC1 ZINC000013879045 563013712 /nfs/dbraw/zinc/01/37/12/563013712.db2.gz RZCWMFZEEPRASZ-KRWDZBQOSA-N 1 0 445.585 3.231 3 0 IGAFRO O[C@@H](C[NH2+]Cc1ccccc1OCCN1CCOCC1)c1cc(Br)cs1 ZINC000014966869 563016393 /nfs/dbraw/zinc/01/63/93/563016393.db2.gz LNYWDHPWDZWQMF-KRWDZBQOSA-N 1 0 441.391 3.045 1 0 IGAFRO C[NH+]1CCN([C@H](CN2CCN(CCC(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1 ZINC000022928090 563026326 /nfs/dbraw/zinc/02/63/26/563026326.db2.gz XJGAPXSPECFBHF-RUZDIDTESA-N 1 0 438.591 3.005 1 0 IGAFRO CCOC(=O)c1cc(NC(=O)Cc2ccsc2)ccc1OC[C@@H](O)C[NH2+]C(C)(C)C ZINC000025977460 563027890 /nfs/dbraw/zinc/02/78/90/563027890.db2.gz WQSZHCXTKFGALH-KRWDZBQOSA-N 1 0 434.558 3.234 1 0 IGAFRO CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCC[NH+]4CCOCC4)ccc3N(C)[C@@H]12 ZINC000026179579 563029643 /nfs/dbraw/zinc/02/96/43/563029643.db2.gz FWJLNPNOFSXKMI-NOZRDPDXSA-N 1 0 444.620 3.427 1 0 IGAFRO COc1ccc(CC[NH2+]CCCN2C=Cc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000026404504 563031898 /nfs/dbraw/zinc/03/18/98/563031898.db2.gz WOFZLEHLIVJVSP-UHFFFAOYSA-N 1 0 440.540 3.299 1 0 IGAFRO Cc1ccccc1N1CC[NH+](C[C@H](O)c2ccc(O)c(C(=O)NCC(C)(C)C)c2)CC1 ZINC000027074485 563038991 /nfs/dbraw/zinc/03/89/91/563038991.db2.gz MTCMWLZKYJYVBZ-QHCPKHFHSA-N 1 0 425.573 3.332 1 0 IGAFRO CN(C)c1ccc(-c2nc3c(ncnc3N3C[C@@H]4CC[N@H+](Cc5ccccc5)[C@@H]4C3)o2)cn1 ZINC000028113196 563050916 /nfs/dbraw/zinc/05/09/16/563050916.db2.gz YSVIIUBIAQWFIX-VQTJNVASSA-N 1 0 441.539 3.457 1 0 IGAFRO CC(C)C1CCC([NH+]2CCC(N3c4ccccc4CN(CCO)S3(=O)=O)CC2)CC1 ZINC000028389811 563054350 /nfs/dbraw/zinc/05/43/50/563054350.db2.gz AEXLHDOOHWXDNZ-UHFFFAOYSA-N 1 0 435.634 3.225 1 0 IGAFRO Cc1ccc(NCC(=O)c2ccccc2)c(O)c1CC(=O)NCc1ccc(C(N)=[NH2+])cc1 ZINC000028568772 563058608 /nfs/dbraw/zinc/05/86/08/563058608.db2.gz CLSRIFHZLIMHCQ-UHFFFAOYSA-N 1 0 430.508 3.138 1 0 IGAFRO C[C@H]1CCCC[N@@H+]1CCCNC(=O)c1ccc2c(c1)[nH]c(=O)n(C1CCCCC1)c2=O ZINC000028641511 563060269 /nfs/dbraw/zinc/06/02/69/563060269.db2.gz CVIIPJUPHIOKNG-KRWDZBQOSA-N 1 0 426.561 3.189 1 0 IGAFRO COc1ccc2nccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(c3)OCCO5)C4)c2n1 ZINC000028817428 563064645 /nfs/dbraw/zinc/06/46/45/563064645.db2.gz PUMMDKPFMQVVGY-GOSISDBHSA-N 1 0 443.507 3.242 1 0 IGAFRO C=Cc1ccc(C[N@H+]2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000029125606 563074375 /nfs/dbraw/zinc/07/43/75/563074375.db2.gz NLJBQPVHEXOMDN-HXUWFJFHSA-N 1 0 431.458 3.469 1 0 IGAFRO Cc1ccc(O)c(Cn2c(NC3CCN(C[C@H]([NH3+])C(C)C)CC3)nc3c2nccc3C)n1 ZINC000029134081 563076032 /nfs/dbraw/zinc/07/60/32/563076032.db2.gz AVBWOONGZWBZQI-IBGZPJMESA-N 1 0 437.592 3.057 1 0 IGAFRO Cc1nn(C)c(NC(=O)CN(C)CCC[N@H+]2CCCC[C@H]2C)c1C(=O)c1ccccc1F ZINC000029392780 563079044 /nfs/dbraw/zinc/07/90/44/563079044.db2.gz KRAYBIQNPJXEPH-QGZVFWFLSA-N 1 0 443.567 3.233 1 0 IGAFRO Cn1c(=O)c2ccccc2n(CC[NH+]2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)c1=O ZINC000029560063 563082314 /nfs/dbraw/zinc/08/23/14/563082314.db2.gz PJJYCJPLKPIMIR-UHFFFAOYSA-N 1 0 434.515 3.275 1 0 IGAFRO C[NH+](C)Cc1ccc(CCN2CCn3nc(C(=O)Nc4ccc(F)cc4)cc3C2=O)cc1 ZINC000038149869 563096579 /nfs/dbraw/zinc/09/65/79/563096579.db2.gz XNTYBRAFFZQBDC-UHFFFAOYSA-N 1 0 435.503 3.035 1 0 IGAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(NC(=O)c2ccccc2F)CC1 ZINC000040951056 563114010 /nfs/dbraw/zinc/11/40/10/563114010.db2.gz LZVXNTDRSLVEJI-UHFFFAOYSA-N 1 0 449.910 3.121 1 0 IGAFRO O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1)c1ccccc1 ZINC000043010745 563116482 /nfs/dbraw/zinc/11/64/82/563116482.db2.gz FHPQNWRMRMCTGJ-NRFANRHFSA-N 1 0 426.538 3.059 1 0 IGAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5ccccc5[nH]4)CC3)c2n1 ZINC000045191005 563123573 /nfs/dbraw/zinc/12/35/73/563123573.db2.gz YEDOIJMMFBRRGO-QHCPKHFHSA-N 1 0 431.540 3.407 1 0 IGAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4nc5ccccc5[nH]4)CC3)c2c1 ZINC000045229824 563125936 /nfs/dbraw/zinc/12/59/36/563125936.db2.gz AGUMAMYHXMDUFY-DEOSSOPVSA-N 1 0 431.540 3.407 1 0 IGAFRO C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1C[N@H+](Cc2ccccc2)CCN1C ZINC000045254689 563127152 /nfs/dbraw/zinc/12/71/52/563127152.db2.gz OBMROJSOWJZLLA-AUSIDOKSSA-N 1 0 427.556 3.432 1 0 IGAFRO O=C(c1cc(Cc2c[nH]c(=O)c3cc(Cl)c(Cl)n32)ccc1F)N1CCC[NH2+]CC1 ZINC000045365974 563133066 /nfs/dbraw/zinc/13/30/66/563133066.db2.gz GPIBUHIRGWDJRU-UHFFFAOYSA-N 1 0 437.302 3.100 1 0 IGAFRO O=C(c1cc(Cc2c[nH]c(=O)c3c(Cl)cc(Cl)n32)ccc1F)N1CCC[NH2+]CC1 ZINC000045368099 563133225 /nfs/dbraw/zinc/13/32/25/563133225.db2.gz KMYHUIFPSLGYBQ-UHFFFAOYSA-N 1 0 437.302 3.100 1 0 IGAFRO CC(C)C[C@H]([NH3+])COc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1 ZINC000058591886 563145508 /nfs/dbraw/zinc/14/55/08/563145508.db2.gz LKIZVPXXBLGSAH-FQEVSTJZSA-N 1 0 448.567 3.342 1 0 IGAFRO [NH3+][C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ncnc3ccccc32)CC1 ZINC000064539262 563154981 /nfs/dbraw/zinc/15/49/81/563154981.db2.gz NGVSHWHRVJKJGY-GOSISDBHSA-N 1 0 430.339 3.155 1 0 IGAFRO CO[C@H]1CC[N@H+](CCn2ncc3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc32)C1 ZINC000064540007 563155160 /nfs/dbraw/zinc/15/51/60/563155160.db2.gz YZVQCOSNDJIKGZ-DEOSSOPVSA-N 1 0 444.535 3.487 1 0 IGAFRO O=c1cc(OCc2ccccc2)ccn1-c1ccc2c(cnn2CC[N@H+]2CCC[C@@H]2CO)c1 ZINC000064559869 563156067 /nfs/dbraw/zinc/15/60/67/563156067.db2.gz GQTWGOYRIPIZBV-HSZRJFAPSA-N 1 0 444.535 3.223 1 0 IGAFRO CN(C)c1ccc(C(=O)NCCCC[NH+]2CCN(c3ccccc3OCCF)CC2)cc1 ZINC000066111626 563158828 /nfs/dbraw/zinc/15/88/28/563158828.db2.gz WGDFOVYWTNOIKG-UHFFFAOYSA-N 1 0 442.579 3.433 1 0 IGAFRO CC(C)[NH2+]C[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)OC3)CC1)c1ccc(Cl)cc1 ZINC000066258869 563160333 /nfs/dbraw/zinc/16/03/33/563160333.db2.gz CAICXYBBTBZAKS-QFBILLFUSA-N 1 0 443.979 3.152 1 0 IGAFRO CC[NH+]1CCN(C[C@H](O)COc2ccc(F)cc2C(=O)CCc2ccc(F)cc2)CC1 ZINC000073161239 563169502 /nfs/dbraw/zinc/16/95/02/563169502.db2.gz FPRBKWVBYRWHMW-NRFANRHFSA-N 1 0 432.511 3.158 1 0 IGAFRO CN(CCOc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H]([NH3+])CC2)S(=O)(=O)CC1CC1 ZINC000088260753 563180090 /nfs/dbraw/zinc/18/00/90/563180090.db2.gz PNVMXGRNXIQKCV-DNQXCXABSA-N 1 0 428.598 3.337 1 0 IGAFRO CCCS(=O)(=O)NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@H]([NH+]1CCOCC1)CC2 ZINC000088261048 563180356 /nfs/dbraw/zinc/18/03/56/563180356.db2.gz PHIZGZHMUCAEAL-JWQCQUIFSA-N 1 0 442.625 3.489 1 0 IGAFRO CCCS(=O)(=O)NCc1ccc2c(c1)[C@@H](Cc1ccccc1)[C@@H]([NH+]1CCOCC1)CC2 ZINC000088261050 563180363 /nfs/dbraw/zinc/18/03/63/563180363.db2.gz PHIZGZHMUCAEAL-RPBOFIJWSA-N 1 0 442.625 3.489 1 0 IGAFRO CCCCN1C(=O)[C@H](CC(=O)NCCC[NH+](C)C)CC(C(=O)N(C(C)C)C(C)C)=C1C ZINC000095569074 563184013 /nfs/dbraw/zinc/18/40/13/563184013.db2.gz YAMIGKNZDIEGHQ-FQEVSTJZSA-N 1 0 436.641 3.012 3 0 IGAFRO CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)[C@@H]2CC[C@H](C3)[N@@H+]2C)cc1 ZINC000095585956 563189086 /nfs/dbraw/zinc/18/90/86/563189086.db2.gz KYHDRKVDXZQWIA-CVAIRZPRSA-N 1 0 436.560 3.202 1 0 IGAFRO CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC(C)([NH3+])C3)c2c1Cl ZINC000095587067 563189332 /nfs/dbraw/zinc/18/93/32/563189332.db2.gz HMNOGNSSZAWVFU-UHFFFAOYSA-N 1 0 426.937 3.201 1 0 IGAFRO CCOc1ccccc1-c1ccc2nc(NC(=O)NCCN3CC[NH2+]CC3)sc2c1 ZINC000095604673 563193825 /nfs/dbraw/zinc/19/38/25/563193825.db2.gz DZDUTNLSSQXEMT-UHFFFAOYSA-N 1 0 425.558 3.389 1 0 IGAFRO CC[NH2+][C@@H]1CC[C@@H](CCCC2CCC([C@@H]3CC[C@@H](O)[C@H](C)[NH2+]3)CC2)C[C@@]1(O)CC(=O)[O-] ZINC000085488144 291355645 /nfs/dbraw/zinc/35/56/45/291355645.db2.gz QSIJHUJKRIYOEF-FBKZHDTPSA-N 1 0 438.653 3.449 1 0 biogenic,in-vitro IGAFRO O=S(=O)(c1cccc(Cl)c1Cl)N1CCc2c(cccc2N2CC[NH2+]CC2)C1 ZINC000003987165 562940421 /nfs/dbraw/zinc/94/04/21/562940421.db2.gz YCASDMXVEXTRNA-UHFFFAOYSA-N 1 0 426.369 3.150 1 0 IGAFRO COC[C@@H]1CCC[N@H+](Cc2ccc3c(c2)CN(C(=O)c2cnn(C(C)C)c2)CCO3)C1 ZINC000011969607 562979972 /nfs/dbraw/zinc/97/99/72/562979972.db2.gz OQEZYFTZFXROSL-HXUWFJFHSA-N 1 0 426.561 3.357 1 0 IGAFRO COc1ccc([C@@H]2Sc3cc(OC)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013450539 562987185 /nfs/dbraw/zinc/98/71/85/562987185.db2.gz JPKGOUAUMXYVOE-YADHBBJMSA-N 1 0 444.553 3.377 1 0 IGAFRO COc1ccc(C[C@H]2CN3C(=[NH+]C[C@@H]3C)N2CCNC(=O)CCC2CCCCC2)cc1 ZINC000013545592 562992684 /nfs/dbraw/zinc/99/26/84/562992684.db2.gz LOASZADHDISCNM-UGKGYDQZSA-N 1 0 426.605 3.459 3 0 IGAFRO Nc1cccc(F)c1C(=O)NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013747182 563004172 /nfs/dbraw/zinc/00/41/72/563004172.db2.gz RCTGBBUBVFVGNR-UHFFFAOYSA-N 1 0 427.549 3.350 1 0 IGAFRO [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(O)c1)C(c1ccccc1)c1ccccc1 ZINC000013779055 563006117 /nfs/dbraw/zinc/00/61/17/563006117.db2.gz JSMLVEIFZKFEAG-UKILVPOCSA-N 1 0 443.547 3.159 1 0 IGAFRO Cc1ccc(S(=O)(=O)NCCC2CC[NH+](C[C@@H]3COc4ccccc4O3)CC2)cc1 ZINC000013813628 563009107 /nfs/dbraw/zinc/00/91/07/563009107.db2.gz KZCXDHLCHUSVLI-HXUWFJFHSA-N 1 0 430.570 3.215 1 0 IGAFRO COc1ccc2cnc(Nc3ccc(N4CCN(C(=O)C[NH3+])CC4)cc3)nc2c1C(C)C ZINC000014945393 563015219 /nfs/dbraw/zinc/01/52/19/563015219.db2.gz MWIAAIZWNCNGQO-UHFFFAOYSA-N 1 0 434.544 3.113 1 0 IGAFRO Cc1nn(-c2ccc(F)cc2)c2c1CN(C(=O)C[C@H]([NH3+])Cc1cc(F)ccc1F)CC2 ZINC000014948945 563015590 /nfs/dbraw/zinc/01/55/90/563015590.db2.gz WTERGPOYKAATRS-GOSISDBHSA-N 1 0 428.458 3.443 1 0 IGAFRO C[C@](CCC[NH3+])(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NCCc1ccccc1 ZINC000026164313 563029290 /nfs/dbraw/zinc/02/92/90/563029290.db2.gz CGWXSNUWEKOMLJ-BOKIZHHKSA-N 1 0 427.589 3.394 1 0 IGAFRO O=C(NCCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1)C1CC1 ZINC000027640826 563045003 /nfs/dbraw/zinc/04/50/03/563045003.db2.gz SPLMIOWCRJGDJI-UHFFFAOYSA-N 1 0 429.996 3.224 1 0 IGAFRO CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1C[NH2+]C[C@H](O)COc1cccc2[nH]ccc21 ZINC000028528932 563057262 /nfs/dbraw/zinc/05/72/62/563057262.db2.gz XEIJXVBJVUYOEK-YZIHRLCOSA-N 1 0 435.568 3.324 1 0 IGAFRO O=C(NCCC[NH+]1CCCC1)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2=O ZINC000028884931 563068008 /nfs/dbraw/zinc/06/80/08/563068008.db2.gz HVRNOVMFQBFRMY-UHFFFAOYSA-N 1 0 425.916 3.352 1 0 IGAFRO O=C(NCC[NH+]1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2=O ZINC000028884768 563068033 /nfs/dbraw/zinc/06/80/33/563068033.db2.gz VATPJMXBJUARTM-UHFFFAOYSA-N 1 0 425.916 3.352 1 0 IGAFRO CN(C)C(=O)c1cccc(-c2cc(N3C[C@@H](c4cc(F)c(F)cc4F)[C@H]([NH3+])C3)ncn2)c1 ZINC000036310977 563092777 /nfs/dbraw/zinc/09/27/77/563092777.db2.gz LUCRWOVIRFVMSM-OXJNMPFZSA-N 1 0 441.457 3.194 1 0 IGAFRO CC(=O)O[C@H]1C[C@@H](C[NH+](C)C)[C@]2(C)CC(=O)[C@@H]3CO[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O ZINC000040762556 563106327 /nfs/dbraw/zinc/10/63/27/563106327.db2.gz RUUVSDJOLFLHAT-PBWYFCPQSA-N 1 0 431.529 3.041 1 0 IGAFRO CC[NH2+]C[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC[C@@H]3C(=O)C[C@@]12C ZINC000040763173 563106424 /nfs/dbraw/zinc/10/64/24/563106424.db2.gz OAHYMFUZPDTHKL-IEKGVNQYSA-N 1 0 431.529 3.089 1 0 IGAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)CN1N=C(c2ccccc2)Cn2c(cc3ccccc32)C1=O ZINC000045317473 563129978 /nfs/dbraw/zinc/12/99/78/563129978.db2.gz DQRILKNENCLIEA-OAQYLSRUSA-N 1 0 443.551 3.102 1 0 IGAFRO [NH2+]=C1N[C@](c2ccc3c(c2)OCO3)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12 ZINC000045320313 563130213 /nfs/dbraw/zinc/13/02/13/563130213.db2.gz KRRNBJQBFJHWFJ-DEOSSOPVSA-N 1 0 429.455 3.293 1 0 IGAFRO COc1ccc(C(=O)NCc2cccc(NC(=O)CC[C@@H]3CCC[NH2+]C3)c2)cc1OC ZINC000045337399 563131598 /nfs/dbraw/zinc/13/15/98/563131598.db2.gz SJBMXOXUSWRUJG-KRWDZBQOSA-N 1 0 425.529 3.352 1 0 IGAFRO COc1ccc(OCCCC[N@H+](C)C[C@@](O)(Cn2cncn2)c2ccc(F)cc2F)cc1 ZINC000049013929 563135292 /nfs/dbraw/zinc/13/52/92/563135292.db2.gz KGDXXTYUOFDFPN-HSZRJFAPSA-N 1 0 446.498 3.244 1 0 IGAFRO CNC(=O)c1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1ccccc1OC ZINC000052996298 563140939 /nfs/dbraw/zinc/14/09/39/563140939.db2.gz VOVVVIRLWURODT-UHFFFAOYSA-N 1 0 447.543 3.084 1 0 IGAFRO COc1ccc2c3c1O[C@H]1[C@H](O)[C@@](/C=C/Cc4ccccc4)(CO)C[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314 ZINC000058482406 563143521 /nfs/dbraw/zinc/14/35/21/563143521.db2.gz ZWVDVCFMIUCNEM-YEZLZLBWSA-N 1 0 447.575 3.113 1 0 IGAFRO CC(=O)N[C@@H](CC[N@H+]1C[C@H]2CN(C(=O)c3cccc(F)c3)C[C@H]2C1)c1cccc(F)c1 ZINC000058519577 563143938 /nfs/dbraw/zinc/14/39/38/563143938.db2.gz UTDCLIIZDCCLBG-MZKRTTBSSA-N 1 0 427.495 3.236 1 0 IGAFRO COc1cc(OC)c([C@@H]2CC[N@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccc(F)cc2)n[nH]1 ZINC000058541816 563144341 /nfs/dbraw/zinc/14/43/41/563144341.db2.gz LFGATCGYVQHAHD-QAPCUYQASA-N 1 0 427.476 3.386 1 0 IGAFRO [NH3+]CCCCCCOc1ccc2nc(-c3ccccc3)n(CC(=O)NCC3CC3)c(=O)c2c1 ZINC000058590959 563145450 /nfs/dbraw/zinc/14/54/50/563145450.db2.gz IALLWEYPZHBRLF-UHFFFAOYSA-N 1 0 448.567 3.488 1 0 IGAFRO C[NH2+]C[C@@H]1OCc2ccccc2-c2c3ccccc3n(C)c2C(=O)N([C@H](C)CO)C[C@@H]1C ZINC000061922051 563149414 /nfs/dbraw/zinc/14/94/14/563149414.db2.gz NEAMIVWIATVNNI-IXFSTUDKSA-N 1 0 435.568 3.423 3 0 IGAFRO CCc1nc2ccc(C(=O)NCC[NH+]3CCCC3)cn2c1N(C)Cc1ccc(OC)cc1 ZINC000061926209 563149901 /nfs/dbraw/zinc/14/99/01/563149901.db2.gz ODQIDGNMJXOCEN-UHFFFAOYSA-N 1 0 435.572 3.367 3 0 IGAFRO CCOC(=O)CCC[NH+]1CCC(CNC(=O)c2c3ccccc3n3c2OCCC3)CC1 ZINC000066251579 563159978 /nfs/dbraw/zinc/15/99/78/563159978.db2.gz JIPTYBIBVZGGAY-UHFFFAOYSA-N 1 0 427.545 3.209 1 0 IGAFRO C[N@H+](C[C@](O)(Cn1cncn1)c1ccc(F)cc1F)C1CCN(Cc2ccccc2)CC1 ZINC000066260025 563160666 /nfs/dbraw/zinc/16/06/66/563160666.db2.gz DBKKWYIWYDMXMI-DEOSSOPVSA-N 1 0 441.526 3.041 1 0 IGAFRO O=C(NC[C@@H]1C[C@@H](F)C[NH2+]1)c1ccc(-c2cnc3ccc(NC4CCCC4)nn32)cc1F ZINC000072177709 563166115 /nfs/dbraw/zinc/16/61/15/563166115.db2.gz WLKSMJZJHGIIIB-WBVHZDCISA-N 1 0 440.498 3.320 1 0 IGAFRO O=C(c1ccc(F)cc1)N1CCO[C@@H]2C[C@@H](O)[C@H]([NH+]3CCC(c4ccccc4)CC3)C[C@H]21 ZINC000073312858 563172333 /nfs/dbraw/zinc/17/23/33/563172333.db2.gz PILVQYHTDSKTBX-ZGFBMJKBSA-N 1 0 438.543 3.438 1 0 IGAFRO O=C(c1ccc(F)cc1)N1CCO[C@@H]2C[C@@H](O)[C@H]([NH+]3CCC(c4ccccc4)CC3)C[C@@H]21 ZINC000073312861 563172363 /nfs/dbraw/zinc/17/23/63/563172363.db2.gz PILVQYHTDSKTBX-ZFFYZDHPSA-N 1 0 438.543 3.438 1 0 IGAFRO C[NH2+][C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1ccccc1 ZINC000088260774 563180186 /nfs/dbraw/zinc/18/01/86/563180186.db2.gz ASEYGQZFMNXZIV-DNQXCXABSA-N 1 0 428.598 3.255 1 0 IGAFRO COC1=C(CO)C(=O)O/C1=C1/OC2=CCC[N@@H+]3[C@H]([C@@H](O)CCC(C)C)CCC[C@H]3[C@H]2[C@@H]1C ZINC000085532548 291356302 /nfs/dbraw/zinc/35/63/02/291356302.db2.gz FJKTVMIXYWERGH-XDHYXFCVSA-N 1 0 447.572 3.238 1 0 biogenic,in-vitro IGAFRO COc1cccc2c1CC[C@H]1C[N@@H+](CCn3cnc4cc(OC)c(OC)cc4c3=O)C[C@@H]21 ZINC000001485624 562922131 /nfs/dbraw/zinc/92/21/31/562922131.db2.gz VPUVFWFLLOJNOU-OXJNMPFZSA-N 1 0 435.524 3.084 1 0 IGAFRO O=C1CC2(CCCC2)CC(=O)N1OCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000001542241 562922686 /nfs/dbraw/zinc/92/26/86/562922686.db2.gz RJSZSZMMKYSISN-UHFFFAOYSA-N 1 0 442.585 3.449 1 0 IGAFRO COc1cccc(-c2ccc3c4c2O[C@H]2C(=O)CC[C@@]5(O)[C@@H](C3)[N@H+](CC3CC3)CC[C@]425)c1 ZINC000001658764 562924107 /nfs/dbraw/zinc/92/41/07/562924107.db2.gz ALKJHIRJEJQZCJ-LHIMOPHOSA-N 1 0 431.532 3.495 1 0 IGAFRO O=C(c1ccc(N2CCC([NH2+]CCCn3ncc4ccccc43)CC2)cc1)N1CCOCC1 ZINC000012126561 562980758 /nfs/dbraw/zinc/98/07/58/562980758.db2.gz FIDQCFCEIWEBCX-UHFFFAOYSA-N 1 0 447.583 3.157 1 0 IGAFRO O=C1c2ccccc2C(=O)N1C[C@H]1C[C@@H]1C[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000012356418 562981525 /nfs/dbraw/zinc/98/15/25/562981525.db2.gz UGMOAPLNQIPTAB-IAGOWNOFSA-N 1 0 432.549 3.351 1 0 IGAFRO CC[n+]1ccccc1CN(C(C)=O)C(=O)OC[C@@H]1CO[C@@H](OCCCc2ccccc2)C1 ZINC000013450289 562987201 /nfs/dbraw/zinc/98/72/01/562987201.db2.gz IWLPXXNSGMQAFX-LADGPHEKSA-N 1 0 441.548 3.491 1 0 IGAFRO CC(C)(C)NC(=O)[C@@H]1CCC[C@H]1[NH2+]C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000013492505 562990666 /nfs/dbraw/zinc/99/06/66/562990666.db2.gz NDFLKJAJJCUUCZ-CGXNFDGLSA-N 1 0 447.620 3.156 1 0 IGAFRO COc1ccc(C(=O)N[C@@H](C(=O)NCC2CC[NH+](C(C)C)CC2)c2ccsc2)cc1 ZINC000013534883 562992350 /nfs/dbraw/zinc/99/23/50/562992350.db2.gz INUHGFLCBZIGPN-OAQYLSRUSA-N 1 0 429.586 3.464 1 0 IGAFRO Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC[NH+](CCO)CC4)cc3)ncc12 ZINC000013641533 562998455 /nfs/dbraw/zinc/99/84/55/562998455.db2.gz ARWTTWBSMVHBPU-UHFFFAOYSA-N 1 0 448.571 3.073 1 0 IGAFRO O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c(O)cccc2[C@@H]1C[N@H+]1CC[C@@H](O)C1 ZINC000013737728 563002645 /nfs/dbraw/zinc/00/26/45/563002645.db2.gz FWOHZFVTZAFRGX-QRWLVFNGSA-N 1 0 435.351 3.434 1 0 IGAFRO OC[C@@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013802526 563008018 /nfs/dbraw/zinc/00/80/18/563008018.db2.gz OTAVQVGDKQYPNZ-AREMUKBSSA-N 1 0 444.583 3.469 1 0 IGAFRO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCC(=O)OCCC(C)C)CC1 ZINC000013822797 563010239 /nfs/dbraw/zinc/01/02/39/563010239.db2.gz DNDVMMSWAZUPOW-UHFFFAOYSA-N 1 0 432.561 3.417 1 0 IGAFRO CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)[NH+]2CCCC2)C1 ZINC000013863716 563013403 /nfs/dbraw/zinc/01/34/03/563013403.db2.gz MTYYYARFZLUVMG-KXBFYZLASA-N 1 0 426.388 3.470 1 0 IGAFRO COc1ccc(-c2nc(C[NH+]3CCC(C(=O)NC[C@@H]4CCCO4)CC3)c(C)o2)cc1OC ZINC000015944530 563020210 /nfs/dbraw/zinc/02/02/10/563020210.db2.gz UZVPOEOFJKTXDC-IBGZPJMESA-N 1 0 443.544 3.174 3 0 IGAFRO CC[NH+]1CCN(CCCNC(=O)c2ccc3nc(Cc4ccc(OC)cc4)oc3c2)CC1 ZINC000022795524 563025746 /nfs/dbraw/zinc/02/57/46/563025746.db2.gz KBFGOWZCZYESIQ-UHFFFAOYSA-N 1 0 436.556 3.185 1 0 IGAFRO CCC[C@H](C(=O)NCc1ccccc1)N1C(=O)[C@@H](CCC[NH3+])N(Cc2ccccc2)C1=O ZINC000026390175 563031613 /nfs/dbraw/zinc/03/16/13/563031613.db2.gz XQDYJKGVPIUNAB-FGZHOGPDSA-N 1 0 436.556 3.043 1 0 IGAFRO NC(=O)[C@@H](CC1CCCCC1)N1C(=O)[C@@H](CCCCC[NH3+])N(Cc2ccccc2)C1=O ZINC000026390739 563031656 /nfs/dbraw/zinc/03/16/56/563031656.db2.gz OFDDOIJLSADLGL-NHCUHLMSSA-N 1 0 428.577 3.163 1 0 IGAFRO CSc1nc(N)cc(-c2c(-c3ccc(F)cc3)ncn2CCC[NH+]2CCOCC2)n1 ZINC000026833863 563037201 /nfs/dbraw/zinc/03/72/01/563037201.db2.gz LULSKQMAZNSTDS-UHFFFAOYSA-N 1 0 428.537 3.173 1 0 IGAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1cccc2ccccc21 ZINC000027866664 563047561 /nfs/dbraw/zinc/04/75/61/563047561.db2.gz SCZHEDPIOVYWKV-XMMPIXPASA-N 1 0 442.563 3.445 1 0 IGAFRO C[N@@H+]1CCC[C@@H](C(=O)N2CCN([C@@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000028005385 563049376 /nfs/dbraw/zinc/04/93/76/563049376.db2.gz MPOASGQWTHRDQW-HYBUGGRVSA-N 1 0 439.003 3.409 1 0 IGAFRO NC(=[NH2+])c1cccc(NC(=O)Nc2ccc(S(=O)(=O)N3CCc4ccccc4C3)cc2)c1 ZINC000028111012 563050832 /nfs/dbraw/zinc/05/08/32/563050832.db2.gz DSWZRMGWEQVGTR-UHFFFAOYSA-N 1 0 449.536 3.362 1 0 IGAFRO O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)C1CCN(c2ncccn2)CC1 ZINC000028569188 563058673 /nfs/dbraw/zinc/05/86/73/563058673.db2.gz OICZWBPIOMFLGW-UHFFFAOYSA-N 1 0 433.600 3.179 1 0 IGAFRO O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCC[N@H+](CC2CC2)CC1 ZINC000028570220 563058986 /nfs/dbraw/zinc/05/89/86/563058986.db2.gz KXDRLFHCQVYWMZ-UHFFFAOYSA-N 1 0 434.515 3.211 1 0 IGAFRO Cn1c2c(nc1C(F)(F)F)C(C)(C)N(C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F)CC2 ZINC000028956769 563070357 /nfs/dbraw/zinc/07/03/57/563070357.db2.gz PLSYXABTXUQMPK-LLVKDONJSA-N 1 0 448.411 3.436 1 0 IGAFRO O=S(=O)(NCCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 ZINC000029125463 563074312 /nfs/dbraw/zinc/07/43/12/563074312.db2.gz IYHSUCFGABYZMU-UHFFFAOYSA-N 1 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RNMFKCFHCHAVIV-UHFFFAOYSA-N 1 0 436.339 3.301 1 0 IGAFRO CCOc1ccc(-c2c(C)nn3c2ncc(C(=O)NCC[NH+](C)C)c3C)cc1OCC ZINC000008604290 562956345 /nfs/dbraw/zinc/95/63/45/562956345.db2.gz WTJSVNJNWDZDLB-UHFFFAOYSA-N 1 0 425.533 3.102 1 0 IGAFRO Cc1c2cnn(CC(=O)NCCC[N@H+]3CCCC[C@H]3C)c(=O)c2c(C)n1Cc1ccccc1 ZINC000008965390 562966334 /nfs/dbraw/zinc/96/63/34/562966334.db2.gz PGFIKVNLZZNKPS-LJQANCHMSA-N 1 0 449.599 3.244 3 0 IGAFRO COc1ccccc1C(=O)N[C@@H]1c2ccccc2C2(CC[NH+](Cc3cccnc3)CC2)[C@H]1O ZINC000011786287 562979291 /nfs/dbraw/zinc/97/92/91/562979291.db2.gz JNPJGSDRMMTVAV-RPBOFIJWSA-N 1 0 443.547 3.470 1 0 IGAFRO O=C(Nc1ccnn1C1CC[NH+](Cc2ccccc2OCCO)CC1)c1cccc(F)c1 ZINC000011840063 562979487 /nfs/dbraw/zinc/97/94/87/562979487.db2.gz YOIVZELLHBREQE-UHFFFAOYSA-N 1 0 438.503 3.483 3 0 IGAFRO O=C(NC[C@H]1CCCO1)[C@@H]1CCC[N@H+](Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000012469691 562982232 /nfs/dbraw/zinc/98/22/32/562982232.db2.gz LOROWHOBQMIPAH-NFBKMPQASA-N 1 0 433.556 3.170 3 0 IGAFRO CC[n+]1ccccc1CN(C(C)=O)C(=O)OC[C@@H]1CO[C@H](OCCCc2ccccc2)C1 ZINC000013450300 562987193 /nfs/dbraw/zinc/98/71/93/562987193.db2.gz IWLPXXNSGMQAFX-UPVQGACJSA-N 1 0 441.548 3.491 1 0 IGAFRO CN(c1ccc2c(c1)nc(Cc1ccc(C(N)=[NH2+])cc1)n2C)S(=O)(=O)c1ccccc1 ZINC000013473160 562988247 /nfs/dbraw/zinc/98/82/47/562988247.db2.gz SYZUJYFPAVCVJF-UHFFFAOYSA-N 1 0 433.537 3.273 1 0 IGAFRO CCC(CC)C[NH+]1CCN(C(=O)CCCOc2ccc3[nH]c4nc(=O)[nH]c-4cc3c2)CC1 ZINC000013725833 563001344 /nfs/dbraw/zinc/00/13/44/563001344.db2.gz YUSBOZBDPVTFGR-UHFFFAOYSA-N 1 0 439.560 3.144 1 0 IGAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](c2ccccc2)c2ccccn2)CC1 ZINC000013766203 563005740 /nfs/dbraw/zinc/00/57/40/563005740.db2.gz RNMRZBAGAMQNNF-URGYPUAASA-N 1 0 434.584 3.228 1 0 IGAFRO F[C@@H](Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CC[NH+](CCc2ccccc2)CC1 ZINC000022930973 563026314 /nfs/dbraw/zinc/02/63/14/563026314.db2.gz NYHNMZWAURXHEQ-QFIPXVFZSA-N 1 0 432.547 3.490 1 0 IGAFRO O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)c2cccnc2)cc1)c1ccc(Cl)cc1 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/nfs/dbraw/zinc/10/00/89/563100089.db2.gz AKRLJMPQUMPSSS-ZDUSSCGKSA-N 1 0 449.894 3.284 1 0 IGAFRO CCC[N@H+](CCN1CCN(c2ccccc2OC)CC1)[C@@H]1CCc2nc(N)sc2C1 ZINC000040879448 563109737 /nfs/dbraw/zinc/10/97/37/563109737.db2.gz WIZIUHWXARABLD-GOSISDBHSA-N 1 0 429.634 3.125 1 0 in-vivo IGAFRO CCc1cccc2nc(-c3cccnc3N3CCN(C4CC[NH+](C)CC4)CC3)oc(=O)c12 ZINC000043061180 563117690 /nfs/dbraw/zinc/11/76/90/563117690.db2.gz UKDHSIYUBSOPCS-UHFFFAOYSA-N 1 0 433.556 3.029 1 0 IGAFRO Nc1ncc(-c2ccc(C(=O)NC3CC[NH2+]CC3)cc2)nc1Oc1ccc2cc[nH]c2c1 ZINC000045244967 563126299 /nfs/dbraw/zinc/12/62/99/563126299.db2.gz ZOKAHENGMGWPOX-UHFFFAOYSA-N 1 0 428.496 3.481 1 0 IGAFRO CNC(=O)c1cnc(Nc2ccc(N3CC[NH+](C)CC3)cc2)nc1Nc1cccc(OC)c1 ZINC000052996172 563140924 /nfs/dbraw/zinc/14/09/24/563140924.db2.gz WKDXQWFKPDCWJB-UHFFFAOYSA-N 1 0 447.543 3.084 1 0 IGAFRO CO[C@H]1CCCN(Cc2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)nc3ccccn32)C1 ZINC000055183260 563142446 /nfs/dbraw/zinc/14/24/46/563142446.db2.gz ZQBKMJKUVAUQRW-NRFANRHFSA-N 1 0 439.604 3.036 3 0 IGAFRO O=C(NC[C@@H]1CCC[NH2+]1)c1ccc(-c2cnc3ccc(NCc4ccccc4)nn32)cc1 ZINC000058590702 563145427 /nfs/dbraw/zinc/14/54/27/563145427.db2.gz YYQOJLBYBFIUTF-NRFANRHFSA-N 1 0 426.524 3.490 1 0 IGAFRO COc1cc(OC)c([C@H]2CC[N@H+](C)[C@H]2CO)c(O)c1-c1cc(-c2ccccc2F)n[nH]1 ZINC000064348855 563152720 /nfs/dbraw/zinc/15/27/20/563152720.db2.gz GJCPFXOLPBUQTP-KSSFIOAISA-N 1 0 427.476 3.386 1 0 IGAFRO CC[C@@H]1[C@@H](/C(=C/OC)C(=O)OC)C[C@@H]2[N@@H+](CC[C@]23C(=O)Nc2ccccc23)[C@H]1CC(C)=O ZINC000066076696 563157590 /nfs/dbraw/zinc/15/75/90/563157590.db2.gz VWNYHBABHBBFQC-DSJWJIGVSA-N 1 0 440.540 3.048 1 0 IGAFRO O=C(NCC[NH+]1CCC2(CCN(c3ccccc3)C2=O)CC1)c1cnc2ccccc2c1 ZINC000072136774 563164191 /nfs/dbraw/zinc/16/41/91/563164191.db2.gz LBNPCKIOSQLVGF-UHFFFAOYSA-N 1 0 428.536 3.484 1 0 IGAFRO Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)[C@]3(CCC[NH2+]C3)CNC4=O)ccn2)cc1C ZINC000073223715 563170891 /nfs/dbraw/zinc/17/08/91/563170891.db2.gz BAYAFUAQZUNFQN-VWLOTQADSA-N 1 0 429.524 3.310 1 0 IGAFRO Cc1ccc(NC(=O)C2CCC2)cc1-n1cnc2ccc(N3CC[NH+](C)CC3)cc2c1=O ZINC000084652173 563174923 /nfs/dbraw/zinc/17/49/23/563174923.db2.gz QANOYHPJGUQUJD-UHFFFAOYSA-N 1 0 431.540 3.185 1 0 IGAFRO COc1ccc(-c2[nH]nc(NC(=O)CCCC[N@@H+]3CCCN(C(C)=O)CC3)c2C)cc1 ZINC000084741230 563179085 /nfs/dbraw/zinc/17/90/85/563179085.db2.gz AWJOXQPKTMMFHH-UHFFFAOYSA-N 1 0 427.549 3.057 1 0 IGAFRO C[NH+]1CCN(c2nc3ccccc3c([C@@H]3C(=O)NC(=O)[C@@H]3c3c[nH]c4ccccc43)n2)CC1 ZINC000095566527 563183587 /nfs/dbraw/zinc/18/35/87/563183587.db2.gz QYMDWEPIJODSDN-NHCUHLMSSA-N 1 0 440.507 3.227 1 0 IGAFRO C[N@@H+]1CCC[C@@H]1CCNC(=O)CCCCc1nnc(NC(=O)Cc2ccccc2)s1 ZINC000095573381 563185014 /nfs/dbraw/zinc/18/50/14/563185014.db2.gz TVNOCBBPVJZFOJ-GOSISDBHSA-N 1 0 429.590 3.033 1 0 IGAFRO CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC2(CCC2)Oc2ncc(Cl)cc21 ZINC000095573428 563185074 /nfs/dbraw/zinc/18/50/74/563185074.db2.gz GAJBSPCTRUBDAK-PCCBWWKXSA-N 1 0 429.948 3.179 1 0 IGAFRO CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3C[C@H]4C[NH2+][C@H]4C3)c2c1Cl ZINC000095592304 563190563 /nfs/dbraw/zinc/19/05/63/563190563.db2.gz JVBZZZXIXXRWOJ-YGRLFVJLSA-N 1 0 438.948 3.071 1 0 IGAFRO COc1ccc(NS(=O)(=O)c2ccc(-c3cnco3)cc2)cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000095598598 563192115 /nfs/dbraw/zinc/19/21/15/563192115.db2.gz PHQGAKCIPHIVJI-IYBDPMFKSA-N 1 0 442.541 3.338 1 0 IGAFRO Nc1nc(OCc2ccccc2)nc2c1NC(=O)CN2Cc1cccc(C[NH+]2CCCC2)c1 ZINC000096932474 563198912 /nfs/dbraw/zinc/19/89/12/563198912.db2.gz PXCGJFJTVGXWDM-UHFFFAOYSA-N 1 0 444.539 3.192 1 0 IGAFRO C[C@@H]1C[C@]2(CC(C)(C)C1)NC(=O)N(CC(=O)NC[C@H](c1ccco1)[NH+]1CCCCC1)C2=O ZINC000012470320 525512931 /nfs/dbraw/zinc/51/29/31/525512931.db2.gz RNIRNQSBSOEUSI-HOOSLVGPSA-N 1 0 444.576 3.060 1 0 IGAFRO C[N@H+](CCNC(=O)[C@@]1(O)c2ccccc2NC(=O)N1c1ccccc1)Cc1ccccc1 ZINC000003670356 562937630 /nfs/dbraw/zinc/93/76/30/562937630.db2.gz NGXRLEJZSULCKG-VWLOTQADSA-N 1 0 430.508 3.132 3 0 IGAFRO Cc1ccc(Cl)cc1N1CC[NH+](CCCNC(=O)c2nc(-c3cccnc3)no2)CC1 ZINC000009405785 562970186 /nfs/dbraw/zinc/97/01/86/562970186.db2.gz JRNYWTZSKVGDDQ-UHFFFAOYSA-N 1 0 440.935 3.036 1 0 IGAFRO CC(=O)N1CCN(C(=O)c2ccc(OC3CC[NH+](CCc4ccccc4)CC3)cc2)CC1 ZINC000012054893 562980646 /nfs/dbraw/zinc/98/06/46/562980646.db2.gz LUILQJSRCLBTFC-UHFFFAOYSA-N 1 0 435.568 3.077 3 0 IGAFRO O=C(Nc1ccc(-n2cnnn2)cc1)C1CC[NH+](Cc2ccc(OC(F)F)cc2)CC1 ZINC000012612708 562982889 /nfs/dbraw/zinc/98/28/89/562982889.db2.gz AFAPJAYXMXOMFP-UHFFFAOYSA-N 1 0 428.443 3.114 1 0 IGAFRO CC[C@@H]1C[N@@H+]2CC[C@]3(OC)c4c(cccc4OC)N=C3[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000013473312 562988254 /nfs/dbraw/zinc/98/82/54/562988254.db2.gz HDYBGDSGVPXPCV-WXRNRAEGSA-N 1 0 428.529 3.447 1 0 IGAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)/C=C/c2ccc3c(c2)OCO3)CC1 ZINC000013526341 562991691 /nfs/dbraw/zinc/99/16/91/562991691.db2.gz YVJKQMXANLEZJO-PKNBQFBNSA-N 1 0 437.540 3.156 1 0 IGAFRO COc1cc2c(cc1OC)C(=O)N([C@H]1CCC[N@H+](CCCOc3ccc(O)cc3)C1)CC2 ZINC000013558949 562993647 /nfs/dbraw/zinc/99/36/47/562993647.db2.gz NXFMRYWPEDWXSN-IBGZPJMESA-N 1 0 440.540 3.341 1 0 IGAFRO CCC[N@H+](CCCNS(=O)(=O)c1ccc(C)cc1)[C@H]1COc2cccc(OC)c2C1 ZINC000013737105 563002434 /nfs/dbraw/zinc/00/24/34/563002434.db2.gz AQJAKCNEOWYUTG-LJQANCHMSA-N 1 0 432.586 3.388 1 0 IGAFRO C[C@H]1C[NH2+]C[C@H](C)N1C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(F)cc21 ZINC000013796170 563007381 /nfs/dbraw/zinc/00/73/81/563007381.db2.gz JCYMCDKXDFYNTC-KBPBESRZSA-N 1 0 429.496 3.089 1 0 IGAFRO COc1ccccc1N1CC[NH+](C2CCC(N3C(=O)[C@@H]4CCCC[C@@H]4C3=O)CC2)CC1 ZINC000013802416 563007972 /nfs/dbraw/zinc/00/79/72/563007972.db2.gz XCFCKCLGAXZMCO-ZAYGCWILSA-N 1 0 425.573 3.304 1 0 IGAFRO COc1ccccc1N1CC[NH+](CCCNC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ZINC000013802823 563008066 /nfs/dbraw/zinc/00/80/66/563008066.db2.gz HTZQCKIHMRMSJH-UHFFFAOYSA-N 1 0 426.605 3.475 1 0 IGAFRO Cc1c2c(nn1-c1ccc(F)cc1)CCN(C(=O)C[C@H]([NH3+])Cc1cc(F)ccc1F)C2 ZINC000014948948 563015534 /nfs/dbraw/zinc/01/55/34/563015534.db2.gz NSQJUUYMGHASTO-GOSISDBHSA-N 1 0 428.458 3.443 1 0 IGAFRO CCCCOc1ncc(C(C)=O)cc1-c1nc2c(CC)n(C3CC[NH2+]CC3)nc2c(=O)[nH]1 ZINC000014955600 563015851 /nfs/dbraw/zinc/01/58/51/563015851.db2.gz QATFVPYCJZQNKE-UHFFFAOYSA-N 1 0 438.532 3.462 1 0 IGAFRO C[NH2+]C[C@@H]1Cc2cccc3c(C4=C(c5c[nH]c6cc(F)ccc56)C(=O)NC4=O)cn(c32)C1 ZINC000026829839 563037174 /nfs/dbraw/zinc/03/71/74/563037174.db2.gz PZKTZYRRWDJGOH-ZDUSSCGKSA-N 1 0 428.467 3.221 1 0 IGAFRO C[N@@H+](Cc1ccc2cc(Cl)ccc2n1)C[C@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000026962490 563038315 /nfs/dbraw/zinc/03/83/15/563038315.db2.gz YHNQTLRSFJOOEO-IBGZPJMESA-N 1 0 449.960 3.131 1 0 IGAFRO Cn1nnnc1-c1cccc(NC(=O)NCCC[N@@H+]2CCC[C@@H](c3ccc(F)cc3)C2)c1 ZINC000028332689 563052590 /nfs/dbraw/zinc/05/25/90/563052590.db2.gz ZSIXZKCCHQEIRD-LJQANCHMSA-N 1 0 437.523 3.407 1 0 IGAFRO CC1(C)O[C@H]2C=CC=CC2=C1OCC[NH+]1CCC(Oc2ccc3c(c2)NC(=O)CO3)CC1 ZINC000028338512 563052777 /nfs/dbraw/zinc/05/27/77/563052777.db2.gz OFEQFEGZCSDDNZ-NRFANRHFSA-N 1 0 438.524 3.435 1 0 IGAFRO O=CNc1cc([C@@H](O)C[NH2+]CCc2ccc(OC3Cc4ccccc4C3)cc2)ccc1O ZINC000028377216 563053951 /nfs/dbraw/zinc/05/39/51/563053951.db2.gz CTLPMPPAPOCJQW-SANMLTNESA-N 1 0 432.520 3.372 1 0 IGAFRO O=C([C@H]1CCC[NH2+]C1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1 ZINC000028566474 563058254 /nfs/dbraw/zinc/05/82/54/563058254.db2.gz IXTOKIZPRAETKJ-INIZCTEOSA-N 1 0 449.386 3.044 1 0 IGAFRO O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)[C@H]1OC(=O)N[C@H]1Cc1ccccc1 ZINC000028569066 563058613 /nfs/dbraw/zinc/05/86/13/563058613.db2.gz XREPEKUUXHOJKM-ZEQRLZLVSA-N 1 0 447.579 3.192 1 0 IGAFRO O=C(c1ccc(F)cc1F)N1CCN(c2ccc(OCCC[NH+]3CCCC3)cc2)C(=O)C1 ZINC000028870265 563067466 /nfs/dbraw/zinc/06/74/66/563067466.db2.gz DYKCULOUGOBIOM-UHFFFAOYSA-N 1 0 443.494 3.319 1 0 IGAFRO Oc1cccc2c3c([nH]c21)[C@@H]1Oc2c4c(ccc2O)C[C@H]2[N@H+](CC5CC5)CC[C@]41[C@@]2(O)C3 ZINC000029410000 563079798 /nfs/dbraw/zinc/07/97/98/563079798.db2.gz HOGHXUGIFWBWRC-UAZYKBCHSA-N 1 0 430.504 3.278 1 0 IGAFRO C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(F)c(F)c4)CC3)cc2)CC[NH2+]1 ZINC000034849789 563088240 /nfs/dbraw/zinc/08/82/40/563088240.db2.gz HEOZLKUZJWVEOW-GOSISDBHSA-N 1 0 442.554 3.404 1 0 IGAFRO CC(=O)Nc1ccc(C[NH+]2CCC(NC(=O)c3cc(=O)c4ccc(F)cc4o3)CC2)cc1 ZINC000036126728 563091171 /nfs/dbraw/zinc/09/11/71/563091171.db2.gz AXOYDNAEBFRXFX-UHFFFAOYSA-N 1 0 437.471 3.285 1 0 IGAFRO CCCSc1ccc2c(c1)nc(NC(=O)OC)n2COC(=O)c1ccc(C[NH3+])cc1 ZINC000036402538 563095082 /nfs/dbraw/zinc/09/50/82/563095082.db2.gz YLRCAGAESBSTNO-UHFFFAOYSA-N 1 0 428.514 3.990 1 0 IGAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(CNC(=O)CC(C)(C)C)CC1 ZINC000040412098 563101903 /nfs/dbraw/zinc/10/19/03/563101903.db2.gz MLRCLAJNJZBPHO-UHFFFAOYSA-N 1 0 439.984 3.352 1 0 IGAFRO Cc1ccc(S(=O)(=O)N2CCc3ccccc3[C@H]2CC(=O)NCCCCCC[NH3+])cc1 ZINC000040973646 563115118 /nfs/dbraw/zinc/11/51/18/563115118.db2.gz PSIGIQLADFBHGY-HSZRJFAPSA-N 1 0 443.613 3.309 1 0 IGAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]C[C@H]4COc5ccccc5O4)CC3)c2c1 ZINC000045187019 563122821 /nfs/dbraw/zinc/12/28/21/563122821.db2.gz BLHQLTMQRJWRSP-RDPSFJRHSA-N 1 0 449.551 3.171 1 0 IGAFRO CC(C)(Cc1ccc(OC(F)(F)F)cc1)[NH2+]C[C@@H](O)c1cc(O)cc2c1OCC(=O)N2 ZINC000045371554 563133435 /nfs/dbraw/zinc/13/34/35/563133435.db2.gz XKZCRXWEEMHDDT-QGZVFWFLSA-N 1 0 440.418 3.266 1 0 IGAFRO C[N@@H+]1CCC[C@H](C(=O)N2CCN([C@H]3c4ccc(Cl)cc4CCc4cccnc43)CC2)C1 ZINC000058533851 563143990 /nfs/dbraw/zinc/14/39/90/563143990.db2.gz MPOASGQWTHRDQW-RDPSFJRHSA-N 1 0 439.003 3.409 1 0 IGAFRO Cc1cccc2c1nc(CCCC[NH+]1CCN(c3ccc4ccccc4n3)CC1)n(N)c2=O ZINC000059854524 563146788 /nfs/dbraw/zinc/14/67/88/563146788.db2.gz BSCUUFDNCBQNPG-UHFFFAOYSA-N 1 0 442.567 3.112 1 0 IGAFRO CC(C)[NH2+]Cc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(C)(C)C ZINC000064548611 563155440 /nfs/dbraw/zinc/15/54/40/563155440.db2.gz MLODFBMURSPJAA-UHFFFAOYSA-N 1 0 431.606 3.357 1 0 IGAFRO COc1ccc2c(c1)N(CCC[NH+]1CCC(NC(=O)Cc3ccccc3)CC1)C(=O)CC2 ZINC000064553144 563155788 /nfs/dbraw/zinc/15/57/88/563155788.db2.gz PGHAQHBGJYSMTQ-UHFFFAOYSA-N 1 0 435.568 3.188 1 0 IGAFRO Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CC[NH2+]C(C)(C)C3)cc2F)n1 ZINC000072122654 563163923 /nfs/dbraw/zinc/16/39/23/563163923.db2.gz LDQVLKOHPKFODX-UHFFFAOYSA-N 1 0 448.506 3.135 1 0 IGAFRO COc1ccccc1N1CC[NH+](CCCN2C(=O)CC(C)(c3ccccc3)CC2=O)CC1 ZINC000072172349 563165134 /nfs/dbraw/zinc/16/51/34/563165134.db2.gz NBBAMPGWOJEMGG-UHFFFAOYSA-N 1 0 435.568 3.314 1 0 IGAFRO C[NH+]1CCC(NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)Cc2ccc(Cl)cc2)CC1 ZINC000072176293 563165594 /nfs/dbraw/zinc/16/55/94/563165594.db2.gz ZUPXIFLEHOGHDF-OAQYLSRUSA-N 1 0 448.394 3.474 1 0 IGAFRO COc1ccc(C(=O)N2CC[C@H]([NH+]3CCC(C(=O)c4ccc(F)cc4)CC3)[C@@H](O)C2)cc1 ZINC000072182613 563167504 /nfs/dbraw/zinc/16/75/04/563167504.db2.gz YURPUYMRNJWRML-GOTSBHOMSA-N 1 0 440.515 3.005 1 0 IGAFRO COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)NC(=[NH2+])N3CC(F)(F)CN=C32)cc1 ZINC000073294942 563171985 /nfs/dbraw/zinc/17/19/85/563171985.db2.gz VTIOIFVOIUBNKP-QHCPKHFHSA-N 1 0 434.450 3.074 1 0 IGAFRO CCOc1cccc(C[N@@H+]2CC[C@]3(CNS(=O)(=O)N3c3cccc(F)c3)C[C@@H]2C)c1 ZINC000095573408 563185003 /nfs/dbraw/zinc/18/50/03/563185003.db2.gz OXUOUFYCNLPKRL-HTAPYJJXSA-N 1 0 433.549 3.302 1 0 IGAFRO CC(C)n1nc(C(=O)NC2CC[NH+](CCNC(=O)c3ccccc3)CC2)c2ccccc21 ZINC000003940819 562939622 /nfs/dbraw/zinc/93/96/22/562939622.db2.gz BJYHYOYVIPQANQ-UHFFFAOYSA-N 1 0 433.556 3.241 1 0 IGAFRO CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C[NH2+]C[C@H](O)COc1cccc2[nH]ccc21 ZINC000004394095 562943234 /nfs/dbraw/zinc/94/32/34/562943234.db2.gz XEIJXVBJVUYOEK-ISJBWFOZSA-N 1 0 435.568 3.324 1 0 IGAFRO COc1ccc2cc(C[NH2+][C@@H]3CCS(=O)(=O)C3)c(-c3ccc(OC)c(OC)c3)nc2c1 ZINC000012080146 562980766 /nfs/dbraw/zinc/98/07/66/562980766.db2.gz FPCWXUGASISLOA-GOSISDBHSA-N 1 0 442.537 3.204 1 0 IGAFRO Cc1ccc2c(c1)N(C(=O)N1C[C@H](C)[NH2+][C@@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 ZINC000013796015 563007345 /nfs/dbraw/zinc/00/73/45/563007345.db2.gz VJJWDQAWGHONBZ-HOTGVXAUSA-N 1 0 425.533 3.258 1 0 IGAFRO Cc1cccc2c1N(C(=O)N1C[C@@H](C)[NH2+][C@@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 ZINC000013796032 563007398 /nfs/dbraw/zinc/00/73/98/563007398.db2.gz DOQMHNQYZUWGOY-IYBDPMFKSA-N 1 0 425.533 3.258 1 0 IGAFRO C[C@H]1C[NH+](C)C[C@H](C)N1C(=O)N1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(F)cc21 ZINC000013796179 563007413 /nfs/dbraw/zinc/00/74/13/563007413.db2.gz NKHBDYWVSJQWHJ-GJZGRUSLSA-N 1 0 443.523 3.431 1 0 IGAFRO CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)[C@@H](C)[NH2+]CCCN1CCOCC1 ZINC000013879044 563013695 /nfs/dbraw/zinc/01/36/95/563013695.db2.gz RZCWMFZEEPRASZ-QGZVFWFLSA-N 1 0 445.585 3.231 3 0 IGAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@@H](c1ccccc1)O2 ZINC000014966293 563016411 /nfs/dbraw/zinc/01/64/11/563016411.db2.gz BBUAFKOJRUKNLF-OAQYLSRUSA-N 1 0 433.512 3.374 1 0 IGAFRO Cc1cc(-c2cc(-c3nc4cc(CN5CC[NH+](C)CC5)ccc4[nH]3)c(=O)[nH]n2)cc(C)c1O ZINC000023247659 563027123 /nfs/dbraw/zinc/02/71/23/563027123.db2.gz HVQKVUBZVRHAFV-UHFFFAOYSA-N 1 0 444.539 3.462 1 0 IGAFRO CCOC(=O)c1cc(NC(=O)Cc2cccs2)ccc1OC[C@@H](O)C[NH2+]C(C)(C)C ZINC000025978656 563027879 /nfs/dbraw/zinc/02/78/79/563027879.db2.gz ZAQLPNKRXZFNTM-INIZCTEOSA-N 1 0 434.558 3.234 1 0 IGAFRO CC[NH+](CC)CCNC(=O)c1cc(Cl)c(NC(=O)COc2ccccc2)cc1OC ZINC000026007973 563028389 /nfs/dbraw/zinc/02/83/89/563028389.db2.gz CUGFHMJSHGRNKK-UHFFFAOYSA-N 1 0 433.936 3.438 1 0 IGAFRO CN1CC[NH+]=C1c1ccc(C(=O)N2CCN(C(=O)c3cc4cc(Cl)ccc4[nH]3)CC2)cc1 ZINC000026180491 563029652 /nfs/dbraw/zinc/02/96/52/563029652.db2.gz YKGPYLQOBGTYSL-UHFFFAOYSA-N 1 0 449.942 3.112 1 0 IGAFRO Cc1c(F)c(Oc2cccc(C(N)=[NH2+])c2)nc(Oc2cccc([C@H](O)C(N)=O)c2)c1F ZINC000026500932 563032799 /nfs/dbraw/zinc/03/27/99/563032799.db2.gz IGPMEYFQLIPWOY-KRWDZBQOSA-N 1 0 428.395 3.056 1 0 IGAFRO COc1ccccc1CC[NH+]1CCC2(CC1)CC(=O)c1ccc(NS(C)(=O)=O)cc1O2 ZINC000026739292 563036276 /nfs/dbraw/zinc/03/62/76/563036276.db2.gz QBFJWYVQWOPOQH-UHFFFAOYSA-N 1 0 444.553 3.109 1 0 IGAFRO CC(C)C(=O)NCCCN1CC[NH+](CCCNc2ccnc3cc(Cl)ccc32)CC1 ZINC000027642796 563045067 /nfs/dbraw/zinc/04/50/67/563045067.db2.gz XQPWWOINAVICDQ-UHFFFAOYSA-N 1 0 432.012 3.470 1 0 IGAFRO O=C(CC1CC[NH2+]CC1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027992994 563048976 /nfs/dbraw/zinc/04/89/76/563048976.db2.gz DTCKFVVHXZOMKV-VWLOTQADSA-N 1 0 439.003 3.457 1 0 IGAFRO NC(=[NH2+])c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3cccc(F)c3)cc2)c1 ZINC000028089810 563050352 /nfs/dbraw/zinc/05/03/52/563050352.db2.gz VARVQKGBZDXRKT-UHFFFAOYSA-N 1 0 441.488 3.232 1 0 IGAFRO Cn1nnnc1-c1cccc(NC(=O)NCC2CC[NH+](CCc3ccc(F)cc3)CC2)c1 ZINC000028339174 563052772 /nfs/dbraw/zinc/05/27/72/563052772.db2.gz HGRVCOFNGKRLBI-UHFFFAOYSA-N 1 0 437.523 3.092 1 0 IGAFRO O=C(Nc1ccc(C[C@@H](CO)[NH2+]C[C@H](O)COc2ccccc2)cc1)NC1CCCCC1 ZINC000028357438 563053397 /nfs/dbraw/zinc/05/33/97/563053397.db2.gz YDZLVMCOHQCQRG-GOTSBHOMSA-N 1 0 441.572 3.074 1 0 IGAFRO COc1ccc(NC(=O)N2CCN(c3ccccc3Cl)CC2)cc1N1CC[NH+](C)CC1 ZINC000028526326 563056837 /nfs/dbraw/zinc/05/68/37/563056837.db2.gz OHBRURMYVYWCLY-UHFFFAOYSA-N 1 0 443.979 3.455 1 0 IGAFRO COc1ccc([C@]2(O)CCCC[C@H]2[NH+]2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1 ZINC000028563773 563057745 /nfs/dbraw/zinc/05/77/45/563057745.db2.gz WUDAAQNUDBBHTO-ZEQKJWHPSA-N 1 0 435.568 3.254 1 0 IGAFRO COc1ccccc1N1CC[NH+](CCCNC(=O)[C@@H]2CCCc3cccc(OC)c32)CC1 ZINC000028762833 563063898 /nfs/dbraw/zinc/06/38/98/563063898.db2.gz FQRDAWJJGHRRCG-OAQYLSRUSA-N 1 0 437.584 3.452 1 0 IGAFRO Cc1nnc(CNC(=O)[C@@H]([NH3+])CC(C)C)n1-c1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000028765758 563064066 /nfs/dbraw/zinc/06/40/66/563064066.db2.gz RHPVTRKAXCPVAZ-IBGZPJMESA-N 1 0 439.947 3.450 1 0 IGAFRO COc1ccc2nccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(c3)OCO5)C4)c2n1 ZINC000028817429 563064606 /nfs/dbraw/zinc/06/46/06/563064606.db2.gz SMQFKGRTTJNMAK-KRWDZBQOSA-N 1 0 429.480 3.200 1 0 IGAFRO COc1ccc2nccc(-n3cc4c(n3)CC[C@@H]([NH2+]Cc3ccc5c(c3)OCO5)C4)c2n1 ZINC000028817430 563064649 /nfs/dbraw/zinc/06/46/49/563064649.db2.gz SMQFKGRTTJNMAK-QGZVFWFLSA-N 1 0 429.480 3.200 1 0 IGAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccccc4F)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950353 563069545 /nfs/dbraw/zinc/06/95/45/563069545.db2.gz CHLMCHGGCOWFHI-YOSAUDMPSA-N 1 0 437.559 3.218 1 0 IGAFRO CSc1sc(C(N)=[NH2+])cc1S(=O)(=O)c1cc2c(ncn2C)c(Br)c1 ZINC000036330271 563092828 /nfs/dbraw/zinc/09/28/28/563092828.db2.gz AWOWNLLJMYZBNK-UHFFFAOYSA-N 1 0 445.389 3.236 1 0 IGAFRO C[NH2+][C@@H]1CCN(c2ccc(-n3ncc4cc(-c5ccc(OC)cc5)sc4c3=O)cn2)C1 ZINC000036351525 563093250 /nfs/dbraw/zinc/09/32/50/563093250.db2.gz AMJSRKIPZBGEJM-QGZVFWFLSA-N 1 0 433.537 3.316 1 0 IGAFRO CCC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)Nc1cn(C(C)(C)C[NH2+]C(C)C)cn1 ZINC000038254635 563097218 /nfs/dbraw/zinc/09/72/18/563097218.db2.gz DLEUNUNOIADUGD-IBGZPJMESA-N 1 0 449.546 3.361 1 0 IGAFRO Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2)c(C)c1 ZINC000040879794 563109763 /nfs/dbraw/zinc/10/97/63/563109763.db2.gz VPIJHUWPYNNVSD-UHFFFAOYSA-O 1 0 435.529 3.079 1 0 IGAFRO [NH2+]=C1N[C@@](c2ccc3c(c2)OCO3)(c2cccc(-c3cccnc3F)c2)C2=NCCCN12 ZINC000045320316 563130212 /nfs/dbraw/zinc/13/02/12/563130212.db2.gz KRRNBJQBFJHWFJ-XMMPIXPASA-N 1 0 429.455 3.293 1 0 IGAFRO O=C(NCC[NH+]1CCCC1)C1CCN(C(=O)NCc2ccc(Cl)cc2Cl)CC1 ZINC000045338278 563131663 /nfs/dbraw/zinc/13/16/63/563131663.db2.gz GPUBGWRFNJRFNS-UHFFFAOYSA-N 1 0 427.376 3.127 1 0 IGAFRO COc1ccc(C(=O)NCc2cccc(C(=O)NCC[C@@H]3CCC[N@H+](C)C3)c2)cc1OC ZINC000045385929 563133837 /nfs/dbraw/zinc/13/38/37/563133837.db2.gz AQYDBKYCZFZNAF-SFHVURJKSA-N 1 0 439.556 3.096 1 0 IGAFRO COC(=O)c1cccc(C(=O)NCc2cccc(-c3cccc(CN4CC[NH2+]CC4)c3)c2)c1 ZINC000045498818 563134701 /nfs/dbraw/zinc/13/47/01/563134701.db2.gz MYLFFZKGICCWIN-UHFFFAOYSA-N 1 0 443.547 3.475 1 0 IGAFRO CCOCCn1nc(CC)c2nc(NCC3CC[NH2+]CC3)nc(Nc3cc(C)ccn3)c21 ZINC000049088940 563138033 /nfs/dbraw/zinc/13/80/33/563138033.db2.gz XDLYAHVCLXQTFX-UHFFFAOYSA-N 1 0 438.580 3.284 1 0 IGAFRO COc1ccc(S(=O)(=O)Nc2ccccc2Br)cc1NC1CC[NH2+]CC1 ZINC000058502010 563143710 /nfs/dbraw/zinc/14/37/10/563143710.db2.gz UVZIZCQIVUQIAD-UHFFFAOYSA-N 1 0 440.363 3.422 1 0 IGAFRO COc1ccc2cc3[n+](cc2c1OCCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2 ZINC000064512272 563154056 /nfs/dbraw/zinc/15/40/56/563154056.db2.gz AQORWGBVMFDJPJ-UHFFFAOYSA-N 1 0 449.527 3.189 1 0 IGAFRO C[NH+](C)CCCNC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)Cc1ccc(Cl)cc1 ZINC000072176382 563165681 /nfs/dbraw/zinc/16/56/81/563165681.db2.gz MECCMAZCQYVXEK-HXUWFJFHSA-N 1 0 436.383 3.331 1 0 IGAFRO Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1C[NH3+])CN(CC(=O)N1CCCC1)C2=O ZINC000073138459 563168709 /nfs/dbraw/zinc/16/87/09/563168709.db2.gz NPDHHSAKDZBURI-UHFFFAOYSA-N 1 0 433.339 3.401 1 0 IGAFRO O=C(C[N@H+]1CCC[C@@H](c2nc3ccccc3n2Cc2ccc(F)cc2)C1)N1CCOCC1 ZINC000073222879 563170765 /nfs/dbraw/zinc/17/07/65/563170765.db2.gz LZTBBMYTELVXQM-HXUWFJFHSA-N 1 0 436.531 3.262 1 0 IGAFRO OCc1cc([C@@H](O)C[NH2+]CCc2ccc(NC[C@@H](O)c3ccc(F)cc3)cc2)ccc1O ZINC000073224095 563170948 /nfs/dbraw/zinc/17/09/48/563170948.db2.gz PQJGOUGXSMWICU-LOSJGSFVSA-N 1 0 440.515 3.035 1 0 IGAFRO O=C(c1ccc(F)cc1)N1CCO[C@H]2C[C@@H](O)[C@H]([NH+]3CCC(c4ccccc4)CC3)C[C@@H]21 ZINC000073312865 563172343 /nfs/dbraw/zinc/17/23/43/563172343.db2.gz PILVQYHTDSKTBX-RCTAOEEJSA-N 1 0 438.543 3.438 1 0 IGAFRO CCc1[nH]c2nc(Sc3cnc4nccnc4c3)nc(N3CC[C@H]([NH2+]C)C3)c2c1Cl ZINC000095590779 563190064 /nfs/dbraw/zinc/19/00/64/563190064.db2.gz BJBKRFDVPMRYDV-NSHDSACASA-N 1 0 440.964 3.461 1 0 IGAFRO CN(C)CC(=O)N1CCCC[N@@H+]2[C@@H](CO)[C@@H](c3ccc(/C=C/c4ccccc4)cc3)[C@@H]2C1 ZINC000095877036 563194819 /nfs/dbraw/zinc/19/48/19/563194819.db2.gz ZAHXKZOKOUSJMC-AGVMNQFGSA-N 1 0 433.596 3.170 1 0 IGAFRO Cc1cc(OC[C@H]2CCCN(C(N)=[NH2+])C2)cc(OS(=O)(=O)c2ccccc2Cl)c1 ZINC000001893778 562925295 /nfs/dbraw/zinc/92/52/95/562925295.db2.gz QKGIPJKYFKQJFD-HNNXBMFYSA-N 1 0 437.949 3.400 1 0 IGAFRO CNC(=O)NCc1ccccc1-c1cccc2cc(C(=O)N[C@H]3C[NH+]4CCC3CC4)oc21 ZINC000003928208 562939374 /nfs/dbraw/zinc/93/93/74/562939374.db2.gz BCPXMMCKKHHZAM-NRFANRHFSA-N 1 0 432.524 3.353 1 0 IGAFRO C[NH2+][C@H](Cc1ccccc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444848 562986818 /nfs/dbraw/zinc/98/68/18/562986818.db2.gz NQVNEFLFZVEJSK-RUZDIDTESA-N 1 0 449.595 3.023 1 0 IGAFRO CCC[NH2+][C@@H]1c2cc3c(cc2[C@@H](c2cc(OC)c(O)c(OC)c2)[C@H]2C(=O)OC[C@@H]21)OCO3 ZINC000013473830 562988503 /nfs/dbraw/zinc/98/85/03/562988503.db2.gz GTMOEUKISMBSGS-QWIYEXKTSA-N 1 0 441.480 3.114 1 0 IGAFRO Cc1cc2c(ccc(Oc3ncnn4cc(OCC[N@@H+]5CC[C@H](O)C5)c(C)c34)c2F)[nH]1 ZINC000013684252 563001121 /nfs/dbraw/zinc/00/11/21/563001121.db2.gz QGLWIDUCGVENCV-HNNXBMFYSA-N 1 0 425.464 3.204 1 0 IGAFRO O=C([C@@H]1CCC[NH2+]1)N1CCC[C@@H]1P(=O)(Oc1ccc(O)cc1)Oc1ccc(O)cc1 ZINC000013795502 563007282 /nfs/dbraw/zinc/00/72/82/563007282.db2.gz SWAFRSRTJLTPKZ-PMACEKPBSA-N 1 0 432.413 3.449 1 0 IGAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4cccc(Cl)c4c3=O)C[C@@H]21 ZINC000013863033 563013171 /nfs/dbraw/zinc/01/31/71/563013171.db2.gz KFPKZTLATJJXHG-WMLDXEAASA-N 1 0 425.916 3.426 1 0 IGAFRO C[NH+]1CCN([C@@H](CN2CCN(CCC(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1 ZINC000022928087 563026267 /nfs/dbraw/zinc/02/62/67/563026267.db2.gz XJGAPXSPECFBHF-VWLOTQADSA-N 1 0 438.591 3.005 1 0 IGAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+]C(Cc2ccccc2)Cc2ccccc2)ccc1O ZINC000026819687 563036775 /nfs/dbraw/zinc/03/67/75/563036775.db2.gz SAOLMWVZETVVJP-DEOSSOPVSA-N 1 0 440.565 3.241 1 0 IGAFRO CC(C)([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cccc2ccccc21 ZINC000027865951 563047575 /nfs/dbraw/zinc/04/75/75/563047575.db2.gz UQEWIXSLLXSZIF-HSZRJFAPSA-N 1 0 428.536 3.402 1 0 IGAFRO CCC(=O)N(c1ccccc1)C1(C(=O)OC)CC[NH+](CCn2cnc3ccccc32)CC1 ZINC000027984581 563048774 /nfs/dbraw/zinc/04/87/74/563048774.db2.gz OKEMDJJYISFOKH-UHFFFAOYSA-N 1 0 434.540 3.487 1 0 IGAFRO O=C(C[C@@H]1CCC[NH2+]C1)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027996097 563049071 /nfs/dbraw/zinc/04/90/71/563049071.db2.gz OCQMLWAKDUESEF-BVZFJXPGSA-N 1 0 439.003 3.457 1 0 IGAFRO COc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1N1CC[NH+](C)CC1 ZINC000028525880 563056887 /nfs/dbraw/zinc/05/68/87/563056887.db2.gz OGWAJJGAXANYMJ-UHFFFAOYSA-N 1 0 443.979 3.455 1 0 IGAFRO COc1ccccc1O[C@H](c1cccc(I)c1)[C@@H]1C[NH2+]CCO1 ZINC000028881094 563067834 /nfs/dbraw/zinc/06/78/34/563067834.db2.gz MGRHQJGGNQRJSA-ZWKOTPCHSA-N 1 0 425.266 3.408 1 0 IGAFRO [NH3+]Cc1ccc2c(c1)nc(Cn1c3ccccc3c(=O)n(C3CC3)c1=O)n2CCCCF ZINC000028824467 563066055 /nfs/dbraw/zinc/06/60/55/563066055.db2.gz UCVOUXKWKUTQRJ-UHFFFAOYSA-N 1 0 435.503 3.105 1 0 IGAFRO [NH3+]CC(=O)NCc1nnc(C2CC2)n1-c1ccc(Cl)cc1C(=O)c1ccccc1Cl ZINC000029250635 563077294 /nfs/dbraw/zinc/07/72/94/563077294.db2.gz NTJYWGWJTUZEHP-UHFFFAOYSA-N 1 0 444.322 3.257 1 0 IGAFRO CCCCCCNC(=O)COc1ccc(OCC[NH2+]C[C@H](O)COc2ccccc2)cc1 ZINC000029470450 563080617 /nfs/dbraw/zinc/08/06/17/563080617.db2.gz WNLMZJVRDURYKZ-NRFANRHFSA-N 1 0 444.572 3.170 1 0 IGAFRO C[C@]([NH3+])(CO)C(=O)Nc1ccc(S(=O)(=O)CCc2ccc(-c3ccccc3)cc2)cc1 ZINC000035984503 563090624 /nfs/dbraw/zinc/09/06/24/563090624.db2.gz ACANNNXTROWTAO-DEOSSOPVSA-N 1 0 438.549 3.018 1 0 IGAFRO CCCn1c2nc(C)nc(N3CC[NH+](CCn4ccnc4)CC3)c2nc1-c1ccc(F)cc1 ZINC000036384596 563094364 /nfs/dbraw/zinc/09/43/64/563094364.db2.gz AFJLUOMRJGCNEK-UHFFFAOYSA-N 1 0 448.550 3.370 1 0 IGAFRO O=C(O[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1[N@@H+](CC1CC1)CC[C@]532)c1ccccc1 ZINC000040406821 563101313 /nfs/dbraw/zinc/10/13/13/563101313.db2.gz GCLQMLGXNNHFSE-JXHGYLODSA-N 1 0 445.515 3.390 1 0 IGAFRO CC1(C)C=C(C(=O)NCCCNC(=O)COc2ccc(Cl)cc2Cl)C(C)(C)[NH2+]1 ZINC000040466204 563103897 /nfs/dbraw/zinc/10/38/97/563103897.db2.gz OQLQJKGASCXMIJ-UHFFFAOYSA-N 1 0 428.360 3.082 1 0 IGAFRO CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(C[NH2+]Cc4cnoc4)cc3)c(F)c2)C(=O)O1 ZINC000040847212 563107575 /nfs/dbraw/zinc/10/75/75/563107575.db2.gz BBMOCQHQSQDMFI-FQEVSTJZSA-N 1 0 438.459 3.232 1 0 IGAFRO O=S(=O)(Nc1ccccc1)c1ccc(CC[NH2+]C[C@@H](O)COc2ccccc2)cc1 ZINC000043022526 563117276 /nfs/dbraw/zinc/11/72/76/563117276.db2.gz QNCUCYDBAFMEDO-OAQYLSRUSA-N 1 0 426.538 3.059 1 0 IGAFRO Cn1cccc1C(=O)NCCc1ccc(OC[C@@H]2CCC[N@H+](C)C2)c(Br)c1 ZINC000043075421 563118215 /nfs/dbraw/zinc/11/82/15/563118215.db2.gz KQZMWZKPXWBEHF-QGZVFWFLSA-N 1 0 434.378 3.481 1 0 IGAFRO COC(=O)c1ccc(C[C@@H](C)[NH2+]C[C@@H](O)c2cccc(I)c2)cc1 ZINC000045229507 563125976 /nfs/dbraw/zinc/12/59/76/563125976.db2.gz SIBBJKDLPOEAMV-FZKQIMNGSA-N 1 0 439.293 3.332 1 0 IGAFRO C[C@H]1C[N@H+](Cc2ccc3nccnc3c2)C[C@@H]1c1nc2c(cnn2C2CCCC2)c(=O)[nH]1 ZINC000045245420 563126498 /nfs/dbraw/zinc/12/64/98/563126498.db2.gz SNCRCEGCQVMUBS-KXBFYZLASA-N 1 0 429.528 3.413 1 0 IGAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4ccc5c(c4)OCCO5)CC3)c2c1 ZINC000053046005 563140909 /nfs/dbraw/zinc/14/09/09/563140909.db2.gz WZCJTDWSEDVQNY-DEOSSOPVSA-N 1 0 449.551 3.302 1 0 IGAFRO O=C1NC[C@H](Cc2ccccc2)N(CC2CC[NH+](CCCCc3ccccc3)CC2)C1=O ZINC000061936169 563150895 /nfs/dbraw/zinc/15/08/95/563150895.db2.gz MDCMIGZROOBSAE-VWLOTQADSA-N 1 0 433.596 3.291 3 0 IGAFRO Cc1c(F)cccc1Cc1c(C(=O)N2CC[NH2+]CC2)c2ccccc2n1-c1ccc(=O)[nH]c1 ZINC000064513751 563154195 /nfs/dbraw/zinc/15/41/95/563154195.db2.gz DWPCFWJQVCOJTJ-UHFFFAOYSA-N 1 0 444.510 3.403 1 0 IGAFRO C[NH+](C)CCNC(=O)c1cc2c3cc(O)ccc3[nH]c2c(C(=O)c2c[nH]c3ccccc23)n1 ZINC000073139519 563168900 /nfs/dbraw/zinc/16/89/00/563168900.db2.gz LTTKCZAWCRYCHE-UHFFFAOYSA-N 1 0 441.491 3.425 1 0 IGAFRO COc1ccc(C(=O)C2CC[NH+]([C@@H]3CN(C(=O)c4ccc(F)cc4)CC[C@H]3O)CC2)cc1 ZINC000084687646 563175781 /nfs/dbraw/zinc/17/57/81/563175781.db2.gz ZATWTNTWCDXHLU-DHIUTWEWSA-N 1 0 440.515 3.005 1 0 IGAFRO C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4nnc5cccnn54)c3c2)CC1 ZINC000095562785 563182769 /nfs/dbraw/zinc/18/27/69/563182769.db2.gz NPINDPNOIZAEHY-UHFFFAOYSA-N 1 0 442.449 3.055 1 0 IGAFRO CC(=O)Nc1ccc(F)cc1OC[C@@H](O)C[NH+]1CCC2(Cc3cc(F)ccc3O2)CC1 ZINC000095589965 563189840 /nfs/dbraw/zinc/18/98/40/563189840.db2.gz MQFZZRAWHHBMEC-IBGZPJMESA-N 1 0 432.467 3.133 1 0 IGAFRO COC(=O)[C@@H]1[C@@H]2c3ccc(/C=C/c4ccccc4)c(=O)n3C[C@H]([C@H]1CO)[N@H+]2CC1CCCC1 ZINC000095880974 563194944 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/nfs/dbraw/zinc/97/92/02/562979202.db2.gz WXZKLKISHUWTKZ-UHFFFAOYSA-N 1 0 442.556 3.064 1 0 IGAFRO C[N@H+](CCNC(=O)[C@@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1)CCc1ccccc1 ZINC000012835626 562983182 /nfs/dbraw/zinc/98/31/82/562983182.db2.gz CAFNIKCHZMPTLO-OAQYLSRUSA-N 1 0 427.976 3.369 3 0 IGAFRO COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](C)NC(=O)c1ccc(-c2ccccn2)cc1 ZINC000013443052 562986603 /nfs/dbraw/zinc/98/66/03/562986603.db2.gz GAIPEMIZEAGHFH-IIBYNOLFSA-N 1 0 430.508 3.183 1 0 IGAFRO Cn1cc(C2=C(c3cn(CCSC(N)=[NH2+])c4ccccc34)C(=O)NC2=O)c2ccccc21 ZINC000013451596 562987431 /nfs/dbraw/zinc/98/74/31/562987431.db2.gz OGEQEAYTMFZUQU-UHFFFAOYSA-N 1 0 443.532 3.327 1 0 IGAFRO COc1ccc(C[C@H]2CN3C(=[NH+]C[C@H]3C)N2CCNC(=O)CCC2CCCCC2)cc1 ZINC000013545662 562992791 /nfs/dbraw/zinc/99/27/91/562992791.db2.gz LOASZADHDISCNM-KNQAVFIVSA-N 1 0 426.605 3.459 3 0 IGAFRO CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3ccccc3c1CCC[NH+](C)C)C(=O)N2 ZINC000013588496 562996038 /nfs/dbraw/zinc/99/60/38/562996038.db2.gz 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CC(C)(Cc1ccc(NS(=O)(=O)NC2CCCCC2)cc1)[NH2+]C[C@H](O)c1cccnc1 ZINC000026969433 563038404 /nfs/dbraw/zinc/03/84/04/563038404.db2.gz KYKMCPSZJQWNET-QFIPXVFZSA-N 1 0 446.617 3.305 1 0 IGAFRO COc1cc2nc3c(c4c2c(c1OC)N(C(C)=O)CC4)Cc1cc(OCCC[NH3+])ccc1-3 ZINC000027187696 563040349 /nfs/dbraw/zinc/04/03/49/563040349.db2.gz ZUBAGVNGZHGHSF-UHFFFAOYSA-N 1 0 433.508 3.460 1 0 IGAFRO CCn1c(=O)/c(=C2\Sc3ccccc3N2C)s/c1=C\c1ccc2ccccc2[n+]1C ZINC000028092664 563050393 /nfs/dbraw/zinc/05/03/93/563050393.db2.gz KKDOMHGEPXZPPN-ZNTNEXAZSA-N 1 0 432.594 3.044 1 0 IGAFRO [NH3+][C@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@H](c1ccccc1)CO2)c1ccccc1 ZINC000028127966 563051269 /nfs/dbraw/zinc/05/12/69/563051269.db2.gz UJAOMETUOCOAHK-YADHBBJMSA-N 1 0 443.478 3.498 1 0 IGAFRO Cc1cc(OC[C@@H](O)C[NH2+]C(C)(C)Cc2cc3ccccc3[nH]2)ccc1S(C)(=O)=O ZINC000028135093 563051523 /nfs/dbraw/zinc/05/15/23/563051523.db2.gz HGRAUZKBPSNHBQ-IBGZPJMESA-N 1 0 430.570 3.230 1 0 IGAFRO O=C(NCc1ccc(Br)cc1)N[C@@H]1C2CC[NH+](CC2)[C@@H]1Cc1cccnc1 ZINC000028523883 563056345 /nfs/dbraw/zinc/05/63/45/563056345.db2.gz SXGBEPFLZNFYPU-WOJBJXKFSA-N 1 0 429.362 3.349 1 0 IGAFRO O=C([C@H]1CCCC[NH2+]1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1 ZINC000028566322 563058238 /nfs/dbraw/zinc/05/82/38/563058238.db2.gz SDCCQLHNQKMWFL-GOSISDBHSA-N 1 0 449.386 3.186 1 0 IGAFRO O=C(NCCC[NH+]1CCC2(CCc3ccccc32)CC1)[C@H]1COC(=O)N1Cc1ccccc1 ZINC000028569329 563058776 /nfs/dbraw/zinc/05/87/76/563058776.db2.gz PYJICGWLSSEOBM-XMMPIXPASA-N 1 0 447.579 3.494 1 0 IGAFRO COc1ccc([C@H]2C[N@H+](C)Cc3cc(OCCCN4CCN(C(C)=O)CC4)ccc32)cc1 ZINC000028818166 563064957 /nfs/dbraw/zinc/06/49/57/563064957.db2.gz DTDLOHYXZTWBHO-AREMUKBSSA-N 1 0 437.584 3.206 1 0 IGAFRO CC(C)CCn1c2ccc(C[NH3+])cc2nc1Cn1c2ccccc2c(=O)n(C2CC2)c1=O ZINC000028824460 563066041 /nfs/dbraw/zinc/06/60/41/563066041.db2.gz PROFBXAALKUHLR-UHFFFAOYSA-N 1 0 431.540 3.401 1 0 IGAFRO Cn1c(=O)nc(NC2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21 ZINC000036126679 563091116 /nfs/dbraw/zinc/09/11/16/563091116.db2.gz HLRRHIITKGDLDO-UHFFFAOYSA-N 1 0 426.904 3.392 1 0 IGAFRO O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c(O)cccc2[C@H]1C[N@H+]1CC[C@H](O)C1 ZINC000036221137 563092110 /nfs/dbraw/zinc/09/21/10/563092110.db2.gz FWOHZFVTZAFRGX-MGPUTAFESA-N 1 0 435.351 3.434 1 0 IGAFRO O[C@H]1CCN(Cc2ccccc2Br)C[C@@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000038156629 563096799 /nfs/dbraw/zinc/09/67/99/563096799.db2.gz NXSBLNXROUIMTM-VXKWHMMOSA-N 1 0 430.390 3.207 1 0 IGAFRO C[C@@H](C[NH+]1CCC2(CC1)C(=O)NCN2c1ccccc1)NC(=O)c1ccc2ccccc2c1 ZINC000040394700 563100545 /nfs/dbraw/zinc/10/05/45/563100545.db2.gz KBMPJZSFOFZBQM-FQEVSTJZSA-N 1 0 442.563 3.387 1 0 IGAFRO C[NH+]1CCN(CCOc2ccc(-c3cnc4c(-c5ccncc5F)cnn4c3)cc2)CC1 ZINC000040395586 563100799 /nfs/dbraw/zinc/10/07/99/563100799.db2.gz NZQQJFKFNKHJRT-UHFFFAOYSA-N 1 0 432.503 3.224 1 0 IGAFRO Cc1cc(N2C[C@H](C)[NH2+][C@@H](C)C2)c2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CCO2 ZINC000040605932 563105547 /nfs/dbraw/zinc/10/55/47/563105547.db2.gz KBGCRLAPUXASJS-HOTGVXAUSA-N 1 0 435.977 3.423 1 0 IGAFRO 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C[C@@]1(c2ccccc2)NC(=O)N(CCC[NH+]2CCN(c3cccc(Cl)c3)CC2)C1=O ZINC000049116144 563138766 /nfs/dbraw/zinc/13/87/66/563138766.db2.gz KYCKSTNLWKOHQH-QHCPKHFHSA-N 1 0 426.948 3.319 1 0 IGAFRO COc1ccc(S(=O)(=O)NCCc2ccccc2Cl)cc1NC1CC[NH+](C)CC1 ZINC000058602894 563145773 /nfs/dbraw/zinc/14/57/73/563145773.db2.gz NJSDDGOXMXEUGV-UHFFFAOYSA-N 1 0 437.993 3.376 1 0 IGAFRO C[C@@H]1CC(=O)c2c(N3CC[NH2+]CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1 ZINC000066058864 563156885 /nfs/dbraw/zinc/15/68/85/563156885.db2.gz GRRMTRMNWWFPBH-QGZVFWFLSA-N 1 0 435.549 3.420 1 0 IGAFRO CC(C)S(=O)(=O)N1CCC([NH2+][C@@H](c2ccc(C(F)(F)F)cc2)c2cnccn2)CC1 ZINC000072101706 563162697 /nfs/dbraw/zinc/16/26/97/563162697.db2.gz KKWWVKGXCSOSEJ-IBGZPJMESA-N 1 0 442.507 3.377 1 0 IGAFRO COc1ccc2nc(C)cc(NC(=O)CN3C[C@@H](C[NH2+]CC4CCCCC4)OC3=O)c2c1 ZINC000072119823 563163836 /nfs/dbraw/zinc/16/38/36/563163836.db2.gz UOWZTTBYAFJLKN-LJQANCHMSA-N 1 0 440.544 3.481 1 0 IGAFRO O=C(NCC[NH+]1CCC(C(=O)NCCc2ccccn2)CC1)c1ccc2ccccc2c1 ZINC000072141673 563164722 /nfs/dbraw/zinc/16/47/22/563164722.db2.gz YAEGUNOFXRRUIP-UHFFFAOYSA-N 1 0 430.552 3.036 1 0 IGAFRO O=C(c1ccc(F)cc1)C1CC[NH+]([C@H]2CCN(C(=O)c3ccc(F)cc3)C[C@@H]2O)CC1 ZINC000072180808 563167045 /nfs/dbraw/zinc/16/70/45/563167045.db2.gz AFUYLLPRKMAJEJ-VXKWHMMOSA-N 1 0 428.479 3.135 1 0 IGAFRO O=C(Nc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1)[C@H]1CC[NH2+]C1 ZINC000095563109 563182830 /nfs/dbraw/zinc/18/28/30/563182830.db2.gz MBXBJDNOYYRDNF-IBGZPJMESA-N 1 0 444.539 3.272 1 0 IGAFRO COc1ccc(-c2cc(NC(=O)CCCCC[N@@H+]3CCCN(C(C)=O)CC3)n[nH]2)cc1 ZINC000095577539 563186364 /nfs/dbraw/zinc/18/63/64/563186364.db2.gz UOQVYOAAKMRFAF-UHFFFAOYSA-N 1 0 427.549 3.138 1 0 IGAFRO COc1cc(Nc2nccc(-c3ccc(N4CC[NH+](C)CC4)nc3)n2)cc(OC)c1OC ZINC000003828776 562938959 /nfs/dbraw/zinc/93/89/59/562938959.db2.gz DZXCKZAXROLRCF-UHFFFAOYSA-N 1 0 436.516 3.060 1 0 IGAFRO CO[C@]12CC[C@@]3(C[C@@H]1C(C)(C)O)[C@H]1Cc4ccc(O)c5c4[C@@]3(CC[N@@H+]1CCCF)[C@H]2O5 ZINC000006491031 562946845 /nfs/dbraw/zinc/94/68/45/562946845.db2.gz XNKPKLJCHQDNQO-AEXPAKOBSA-N 1 0 431.548 3.337 1 0 IGAFRO Cc1oc(-c2cc3c(cc2Cl)OCO3)nc1C[N@@H+]1CCC[C@H](C(=O)N2CCOCC2)C1 ZINC000011818777 562979425 /nfs/dbraw/zinc/97/94/25/562979425.db2.gz AGNZLEKQHABLKD-HNNXBMFYSA-N 1 0 447.919 3.103 3 0 IGAFRO O=C1c2ccccc2C(=O)N1C[C@@H]1C[C@H]1C[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000012356419 562981514 /nfs/dbraw/zinc/98/15/14/562981514.db2.gz UGMOAPLNQIPTAB-IRXDYDNUSA-N 1 0 432.549 3.351 1 0 IGAFRO NC(=[NH2+])c1cc(/C=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)ccc1F ZINC000013442335 562986481 /nfs/dbraw/zinc/98/64/81/562986481.db2.gz NSYNZGISVSJCOQ-SDQBBNPISA-N 1 0 438.484 3.076 1 0 IGAFRO [NH3+][C@H](CC1CCCCC1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444838 562986804 /nfs/dbraw/zinc/98/68/04/562986804.db2.gz SIFNBTNSQZZNNX-XMMPIXPASA-N 1 0 441.616 3.490 1 0 IGAFRO CC[n+]1ccccc1CN(C(C)=O)C(=O)OC[C@H]1CO[C@H](OCCCc2ccccc2)C1 ZINC000013450305 562987188 /nfs/dbraw/zinc/98/71/88/562987188.db2.gz IWLPXXNSGMQAFX-VWNXMTODSA-N 1 0 441.548 3.491 1 0 IGAFRO NC(=O)c1ccccc1N1CC[NH+](CCCC[C@@]23CCCc4cccc(c42)NC3=O)CC1 ZINC000013473685 562988389 /nfs/dbraw/zinc/98/83/89/562988389.db2.gz MAWMLRNFZVOZSV-AREMUKBSSA-N 1 0 432.568 3.304 1 0 IGAFRO O=c1ccc(-n2ccnc2)nn1CCCCC[NH+]1CCN(c2ccccc2Cl)CC1 ZINC000013475446 562988872 /nfs/dbraw/zinc/98/88/72/562988872.db2.gz UAKCDLRPPIWZSK-UHFFFAOYSA-N 1 0 426.952 3.075 1 0 IGAFRO CN1CCN(c2nc(NCCCc3ccccc3)[nH+]c(NCCc3cccc(O)c3)n2)CC1 ZINC000013492549 562990653 /nfs/dbraw/zinc/99/06/53/562990653.db2.gz RMGNQWLXBVDWTQ-UHFFFAOYSA-N 1 0 447.587 3.028 1 0 IGAFRO CC(=O)Nc1ccc(N2CC[NH+](CCCCc3c[nH]c4ccc(C(N)=O)cc34)CC2)cc1 ZINC000013582450 562994785 /nfs/dbraw/zinc/99/47/85/562994785.db2.gz YAHUFCAARVRTSU-UHFFFAOYSA-N 1 0 433.556 3.370 1 0 IGAFRO COc1ccccc1N1CC[NH+](CCCNC(=O)[C@H]2CCCc3c(OC)cccc32)CC1 ZINC000013757322 563004581 /nfs/dbraw/zinc/00/45/81/563004581.db2.gz LTLCYGQKNCSZNO-QFIPXVFZSA-N 1 0 437.584 3.452 1 0 IGAFRO C[C@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)CC[NH2+]1 ZINC000013796195 563007357 /nfs/dbraw/zinc/00/73/57/563007357.db2.gz ADSIJCJEGGYQEI-ZDUSSCGKSA-N 1 0 431.924 3.215 1 0 IGAFRO COc1ccc(NC(=O)NCCc2c[nH]c3ccc(F)cc23)cc1N1CC[NH+](C)CC1 ZINC000013806209 563008525 /nfs/dbraw/zinc/00/85/25/563008525.db2.gz NOZFNNNSDDCCDK-UHFFFAOYSA-N 1 0 425.508 3.432 1 0 IGAFRO Cc1ccc2c(cccc2OCC[NH+]2CCN(Cc3ccc4c(c3)NC(=O)CO4)CC2)n1 ZINC000022933643 563026318 /nfs/dbraw/zinc/02/63/18/563026318.db2.gz JXYPPXBLBAOPFD-UHFFFAOYSA-N 1 0 432.524 3.071 1 0 IGAFRO [NH3+][C@H](C(=O)N1CCC[C@H]1C(=O)NCc1cccc(O)c1)C(c1ccccc1)c1ccccc1 ZINC000025967982 563027773 /nfs/dbraw/zinc/02/77/73/563027773.db2.gz JSMLVEIFZKFEAG-ZCYQVOJMSA-N 1 0 443.547 3.159 1 0 IGAFRO CN(C(=O)CNC(=O)[C@@H]([NH3+])Cc1ccccc1)c1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000027865836 563047579 /nfs/dbraw/zinc/04/75/79/563047579.db2.gz VDKALJALMRQMMZ-NRFANRHFSA-N 1 0 449.938 3.220 1 0 IGAFRO COc1cc(C(=O)N(C)C2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1C ZINC000028462894 563055187 /nfs/dbraw/zinc/05/51/87/563055187.db2.gz KLOHCIQHDRBKEE-UHFFFAOYSA-N 1 0 426.513 3.478 1 0 IGAFRO O=C1[C@@H]2Cc3ccccc3CN2C(=O)N1CCC[NH2+]C1CCN(Cc2ccccc2)CC1 ZINC000028525670 563056735 /nfs/dbraw/zinc/05/67/35/563056735.db2.gz RSSDKVYHDBOIDB-DEOSSOPVSA-N 1 0 432.568 3.020 1 0 IGAFRO C[NH+](C)CCN1C(=O)c2cccc3cc(NC(=O)C(Cl)(Cl)Cl)cc(c32)C1=O ZINC000028712238 563062863 /nfs/dbraw/zinc/06/28/63/563062863.db2.gz STPZPMVTOLASHU-UHFFFAOYSA-N 1 0 428.703 3.306 1 0 IGAFRO C=Cc1ccc(C[N@H+]2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)cc1 ZINC000029125695 563074505 /nfs/dbraw/zinc/07/45/05/563074505.db2.gz CSUBHSWAYVZCDK-GOSISDBHSA-N 1 0 446.473 3.051 1 0 IGAFRO CC(=O)Nc1ccc(CCOCCOc2ccc(OC[C@H](O)C[NH2+]C(C)C)cc2)cc1 ZINC000029348076 563078721 /nfs/dbraw/zinc/07/87/21/563078721.db2.gz VXZHGZIHSLAWSW-JOCHJYFZSA-N 1 0 430.545 3.021 1 0 IGAFRO CC(C)(Cc1ccc(Br)cc1)[NH2+]C[C@@H](O)c1cc(O)cc2c1OCC(=O)N2 ZINC000034630845 563086607 /nfs/dbraw/zinc/08/66/07/563086607.db2.gz CUTPRGMUKBUUQS-QGZVFWFLSA-N 1 0 435.318 3.130 1 0 IGAFRO O[C@H]1CN(Cc2cccc(Br)c2)CC[C@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000038156632 563096794 /nfs/dbraw/zinc/09/67/94/563096794.db2.gz ZBAZGRKSPONLTP-YADHBBJMSA-N 1 0 430.390 3.207 1 0 IGAFRO COCC[NH2+]CCOc1cccc(-n2cc(-c3cccc(OC)c3)c3c2ncnc3N)c1 ZINC000040404644 563101141 /nfs/dbraw/zinc/10/11/41/563101141.db2.gz LZSLTYSIFLFNPT-UHFFFAOYSA-N 1 0 433.512 3.293 1 0 IGAFRO C/C=C/c1ccc(O[C@H](C)C(=O)NCCCNC(=O)C2=CC(C)(C)[NH2+]C2(C)C)c(OC)c1 ZINC000040503503 563104137 /nfs/dbraw/zinc/10/41/37/563104137.db2.gz BOBIHAFNADTPBL-SYJIQKIWSA-N 1 0 443.588 3.205 1 0 IGAFRO CC(=O)O[C@H]1C[C@@H](C[NH+](C)C)[C@]2(C)CC(=O)[C@H]3CO[C@H](c4ccoc4)C[C@@]3(C)[C@H]2C1=O ZINC000040810734 563106907 /nfs/dbraw/zinc/10/69/07/563106907.db2.gz RUUVSDJOLFLHAT-RJVOEZDCSA-N 1 0 431.529 3.041 1 0 IGAFRO Cc1c(C[NH2+]C2CCCC2)nn(-c2ncccc2S(C)(=O)=O)c1-c1ccc(C)nc1 ZINC000040972581 563114928 /nfs/dbraw/zinc/11/49/28/563114928.db2.gz HQAXGQLPZGWPGI-UHFFFAOYSA-N 1 0 425.558 3.382 1 0 IGAFRO C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@@H]2C=CCC=CN=NC(N)=[NH2+] ZINC000043356653 563120135 /nfs/dbraw/zinc/12/01/35/563120135.db2.gz HNFCRBSPVBTZDS-PJCNQWEPSA-N 1 0 428.621 3.493 1 0 IGAFRO CC[NH+](CC)CCCN1CCN(C(=O)c2cccc(-c3noc(C(F)(F)F)n3)c2)CC1 ZINC000045201406 563124656 /nfs/dbraw/zinc/12/46/56/563124656.db2.gz DIWSKHVYMDRMKN-UHFFFAOYSA-N 1 0 439.482 3.245 1 0 IGAFRO COc1ccccc1CCNc1nc(NCCC(=O)NCCOc2ccccc2)cc(C)[nH+]1 ZINC000045303224 563129677 /nfs/dbraw/zinc/12/96/77/563129677.db2.gz VBDOIJPLNIXOQL-UHFFFAOYSA-N 1 0 449.555 3.445 1 0 IGAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NCc4cn5cc(F)ccc5n4)CC3)c2c1 ZINC000045323228 563130655 /nfs/dbraw/zinc/13/06/55/563130655.db2.gz KVGGYVKJTJZGJS-DEOSSOPVSA-N 1 0 449.530 3.318 1 0 IGAFRO [NH3+][C@H](Cc1ccccc1)C(=O)N1CCN2C(=O)OC(c3ccccc3)(c3ccccc3)[C@@H]2C1 ZINC000045495517 563134325 /nfs/dbraw/zinc/13/43/25/563134325.db2.gz WSHSOMYIOWSNQH-RPWUZVMVSA-N 1 0 441.531 3.163 1 0 IGAFRO CNC(=O)CN1N=C(c2ccccc2)C2(CC[NH+]([C@@H]3CC[C@H]4CCCC[C@@H]4C3)CC2)C1=O ZINC000049031566 563135756 /nfs/dbraw/zinc/13/57/56/563135756.db2.gz AMSDLHMBLLSAKF-CEMLEFRQSA-N 1 0 436.600 3.420 1 0 IGAFRO O=C1Cc2c(ccc3c2OC[C@@H](C[NH+]2CCC(Cc4ccc5c(c4)NC(=O)CC5)CC2)O3)N1 ZINC000049050886 563136882 /nfs/dbraw/zinc/13/68/82/563136882.db2.gz VJQGVOVLQSAUIL-LJQANCHMSA-N 1 0 447.535 3.160 1 0 IGAFRO COC(=O)N1C[C@@H]2[C@@H]([NH+]3CCCC3)CC[C@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000049111173 563138246 /nfs/dbraw/zinc/13/82/46/563138246.db2.gz OMVSGZSRXSCVQR-ZYSHUDEJSA-N 1 0 440.371 3.442 1 0 IGAFRO COc1ccc(-c2cc(-c3c(O)c([C@@H]4CC[N@H+](C)[C@H]4CO)c(OC)cc3OC)[nH]n2)cc1 ZINC000058541722 563144295 /nfs/dbraw/zinc/14/42/95/563144295.db2.gz GENLJWUZXVGFPA-APWZRJJASA-N 1 0 439.512 3.255 1 0 IGAFRO CC(C)NC(=O)Cn1c(=O)c2cc(OC3CC[NH2+]CC3)cn2cc1-c1cccc(Cl)c1 ZINC000058575277 563144784 /nfs/dbraw/zinc/14/47/84/563144784.db2.gz LQWURXMNUIHWBJ-UHFFFAOYSA-N 1 0 442.947 3.077 1 0 IGAFRO Cc1nc2nc(C(=O)NCCc3c[nH]cn3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058582951 563145135 /nfs/dbraw/zinc/14/51/35/563145135.db2.gz BXRCSZPNYWMUNQ-UHFFFAOYSA-N 1 0 444.326 3.166 1 0 IGAFRO O=S(=O)(c1ccc(F)cc1F)n1cc(Cl)c2cc(CN3CC[NH2+]CC3)ccc21 ZINC000071280703 563161427 /nfs/dbraw/zinc/16/14/27/563161427.db2.gz YUKIKOBMXGRCTM-UHFFFAOYSA-N 1 0 425.888 3.215 1 0 IGAFRO COc1ccc(C(=O)C2CC[NH+]([C@H]3CCN(C(=O)c4ccc(F)cc4)C[C@@H]3O)CC2)cc1 ZINC000072182623 563167512 /nfs/dbraw/zinc/16/75/12/563167512.db2.gz BZEHXQZOWCYGFY-GOTSBHOMSA-N 1 0 440.515 3.005 1 0 IGAFRO COc1ccc(C(=O)N2CC[C@@H](O)[C@H]([NH+]3CCC(C(=O)c4ccc(F)cc4)CC3)C2)cc1 ZINC000084731135 563178515 /nfs/dbraw/zinc/17/85/15/563178515.db2.gz ZFFNTXXPZGMRNK-DHIUTWEWSA-N 1 0 440.515 3.005 1 0 IGAFRO [NH3+][C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@H]1Cc1cccc(F)c1 ZINC000088260983 563180297 /nfs/dbraw/zinc/18/02/97/563180297.db2.gz BVNAPVIOPJPIJW-DHIUTWEWSA-N 1 0 432.561 3.134 1 0 IGAFRO CC1=C2[C@@H](O)[C@H]3[C@@H](CC(=O)[C@H]4C[C@@H](O)CC[C@@]34C)[C@@H]2CC[C@]12O[C@@H]1C[C@@H](C)C[NH2+][C@H]1[C@H]2C ZINC000085542304 291354340 /nfs/dbraw/zinc/35/43/40/291354340.db2.gz NURPXYQPDMVKOY-IAGVWWGSSA-N 1 0 443.628 3.232 1 0 biogenic,in-vitro IGAFRO C[NH2+]COc1ccc(CC[C@@H](O)CC(=O)CCc2ccc(O)c3c2CCCO3)cc1OC ZINC000085626719 291356334 /nfs/dbraw/zinc/35/63/34/291356334.db2.gz HBDDRFUHGFKXEO-LJQANCHMSA-N 1 0 443.540 3.167 1 0 biogenic,in-vitro IGAFRO C[NH+](C)CCC(=O)OCc1c(F)c(N)c2c(=O)cc(-c3ccc(N)c(F)c3)oc2c1F ZINC000000839141 562919426 /nfs/dbraw/zinc/91/94/26/562919426.db2.gz VMNASFYYQUUTFB-UHFFFAOYSA-N 1 0 435.402 3.037 1 0 IGAFRO CC[NH+](CC)CCCNC(=O)[C@@H]1COc2cc(-c3cc(=O)c4ccccc4o3)ccc2O1 ZINC000003594116 562936720 /nfs/dbraw/zinc/93/67/20/562936720.db2.gz OFNWQMWFDCUJSY-DEOSSOPVSA-N 1 0 436.508 3.448 1 0 IGAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C ZINC000004035471 562941124 /nfs/dbraw/zinc/94/11/24/562941124.db2.gz MXMYVPDXUFOFOA-IBGZPJMESA-N 1 0 443.551 3.400 3 0 IGAFRO O=C(NCCCOc1cccc(C[NH+]2CCCCC2)c1)NCCNC(=O)c1ccccc1 ZINC000013456624 562987684 /nfs/dbraw/zinc/98/76/84/562987684.db2.gz YCWPEJPHPWIOSJ-UHFFFAOYSA-N 1 0 438.572 3.171 1 0 IGAFRO COc1ccc([C@@H]2Cc3cc(OC)ccc3N(C[C@@H]3CCC[NH2+]3)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013650820 562999084 /nfs/dbraw/zinc/99/90/84/562999084.db2.gz RIPFIPJSDBZQRU-NGYIFUPDSA-N 1 0 438.524 3.060 1 0 IGAFRO Cc1sc2nc(SCCC[NH+]3CCN(c4ccccc4)CC3)n(N)c(=O)c2c1C ZINC000013761031 563005137 /nfs/dbraw/zinc/00/51/37/563005137.db2.gz UYFBHRYVNUJWBI-UHFFFAOYSA-N 1 0 429.615 3.093 1 0 IGAFRO COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C[N@H+]2CC=CCC2)C1 ZINC000013832135 563011377 /nfs/dbraw/zinc/01/13/77/563011377.db2.gz NKZSMSGDVPNCJH-INIZCTEOSA-N 1 0 426.344 3.077 1 0 IGAFRO Nc1ccc(C[NH+]2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)nc1 ZINC000013835854 563012192 /nfs/dbraw/zinc/01/21/92/563012192.db2.gz YPRMCONKNHLNEC-KOSHJBKYSA-N 1 0 444.526 3.068 1 0 IGAFRO CCc1[nH+]c(N)nc(N)c1-c1ccc2c(c1)N(CCCOC)C(=O)[C@H](c1ccccc1)O2 ZINC000014966289 563016347 /nfs/dbraw/zinc/01/63/47/563016347.db2.gz BBUAFKOJRUKNLF-NRFANRHFSA-N 1 0 433.512 3.374 1 0 IGAFRO O[C@H](Cn1cnc2cccnc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576794 563033719 /nfs/dbraw/zinc/03/37/19/563033719.db2.gz ZXRPJVVCWLHEHE-QHCPKHFHSA-N 1 0 427.552 3.199 1 0 IGAFRO Cc1ccccc1N1CC[NH+](C[C@@H](O)c2ccc(O)c(C(=O)NCC(C)(C)C)c2)CC1 ZINC000027074477 563038950 /nfs/dbraw/zinc/03/89/50/563038950.db2.gz MTCMWLZKYJYVBZ-HSZRJFAPSA-N 1 0 425.573 3.332 1 0 IGAFRO O=C(Nc1ccc(Cl)cc1)NC1CC[NH+](C[C@@H](O)[C@@H]2COc3ccccc3O2)CC1 ZINC000027994547 563049079 /nfs/dbraw/zinc/04/90/79/563049079.db2.gz OJYCIFGXJFLJFX-NQIIRXRSSA-N 1 0 431.920 3.127 1 0 IGAFRO COc1cc2c(cc1OC)CC(=O)N(CCC[N@H+](C)CCn1cnc3ccccc31)CC2 ZINC000028012787 563049780 /nfs/dbraw/zinc/04/97/80/563049780.db2.gz CCBJEMLKTOIVKA-UHFFFAOYSA-N 1 0 436.556 3.003 1 0 IGAFRO [NH3+][C@@H](Cn1c(=O)c(-c2ccccc2F)c2n(c1=O)[C@@H](c1ccccc1)CO2)c1ccccc1 ZINC000028127972 563051287 /nfs/dbraw/zinc/05/12/87/563051287.db2.gz UJAOMETUOCOAHK-FCHUYYIVSA-N 1 0 443.478 3.498 1 0 IGAFRO CC1(C)O[C@@H]2C=CC=CC2=C1OCC[NH+]1CCC(Oc2ccc3c(c2)NC(=O)CO3)CC1 ZINC000028338503 563052788 /nfs/dbraw/zinc/05/27/88/563052788.db2.gz OFEQFEGZCSDDNZ-OAQYLSRUSA-N 1 0 438.524 3.435 1 0 IGAFRO CC(=O)Nc1cccc(-c2cc(N3C[C@H]([NH3+])[C@@H](c4cc(F)c(F)cc4F)C3)ncn2)c1 ZINC000028823845 563065952 /nfs/dbraw/zinc/06/59/52/563065952.db2.gz UZEDXEOMEUBGRP-UZLBHIALSA-N 1 0 427.430 3.450 1 0 IGAFRO CCOc1ccc(N2C[C@H](C[NH+]3CCC(O)(c4ccc5c(c4)OCO5)CC3)OC2=O)cc1 ZINC000029417289 563080117 /nfs/dbraw/zinc/08/01/17/563080117.db2.gz APSYNTMUNMRDPK-FQEVSTJZSA-N 1 0 440.496 3.123 1 0 IGAFRO O=C(NC1CC[NH+](Cc2ccc3ccc(=O)[nH]c3c2)CC1)c1cc(=O)c2ccc(F)cc2o1 ZINC000034642894 563086778 /nfs/dbraw/zinc/08/67/78/563086778.db2.gz ZLKBWMPLNFUMFD-UHFFFAOYSA-N 1 0 447.466 3.168 1 0 IGAFRO CCCSc1ccc([C@@H]2[C@@H]3C(=O)N(CC)C(=O)[C@@H]3[C@]3(C(=O)OC)CCCC[N@H+]23)cc1 ZINC000036382322 563093958 /nfs/dbraw/zinc/09/39/58/563093958.db2.gz CQOJNXOOUWTHEA-ZQAYVECASA-N 1 0 430.570 3.262 3 0 IGAFRO COC(=O)c1ccccc1OC[C@H](O)C[NH2+]CCNc1cc(Cl)c2ccccc2c1O ZINC000040465306 563103886 /nfs/dbraw/zinc/10/38/86/563103886.db2.gz PVJLTPGFOWEHDM-OAHLLOKOSA-N 1 0 444.915 3.427 1 0 IGAFRO COc1cc(-n2ccnc(NCCc3ccccc3)c2=O)ccc1OCC[NH+]1CCCC1 ZINC000040895851 563110392 /nfs/dbraw/zinc/11/03/92/563110392.db2.gz KJCBAAYRHXGRON-UHFFFAOYSA-N 1 0 434.540 3.370 1 0 IGAFRO C[C@H](C[NH3+])Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nccs2)c1 ZINC000043066764 563117945 /nfs/dbraw/zinc/11/79/45/563117945.db2.gz QIUSLJYMNMJMRD-CYBMUJFWSA-N 1 0 447.538 3.317 1 0 IGAFRO CCn1c(-c2nonc2N)nc2c1c(O[C@H](CC[NH3+])c1ccccc1F)cnc2Cl ZINC000045189783 563123362 /nfs/dbraw/zinc/12/33/62/563123362.db2.gz ISSJAZMLOMRNKJ-GFCCVEGCSA-N 1 0 431.859 3.345 1 0 IGAFRO C[NH+](C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C(N)=O)cc3)c2)cc1 ZINC000045338777 563131782 /nfs/dbraw/zinc/13/17/82/563131782.db2.gz RZNZSTXLRMIFPT-UHFFFAOYSA-N 1 0 445.523 3.421 1 0 IGAFRO C[NH+]1CCN(c2ccc(NC=C3C(=O)NC(=O)c4ccc(-c5ccoc5)cc43)cc2)CC1 ZINC000045498363 563134728 /nfs/dbraw/zinc/13/47/28/563134728.db2.gz UTMGGOVSPMZAJH-HAHDFKILSA-N 1 0 428.492 3.421 1 0 IGAFRO OCc1cc([C@@H](O)C[NH2+]CCCCCCOCCOCc2cccc(O)c2)ccc1O ZINC000049113212 563138440 /nfs/dbraw/zinc/13/84/40/563138440.db2.gz ZXQRIBVIRUROHJ-DEOSSOPVSA-N 1 0 433.545 3.007 1 0 IGAFRO CC(=O)Nc1ccc(CN2CC[C@@]2(C)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000061902639 563147761 /nfs/dbraw/zinc/14/77/61/563147761.db2.gz RMSXJJFQQTXLEZ-SANMLTNESA-N 1 0 434.584 3.390 3 0 IGAFRO COc1ccc(CN2CC[C@H](O)[C@@H]([NH+]3CCC(C(=O)c4ccc(F)cc4)CC3)C2)cc1 ZINC000072178611 563166285 /nfs/dbraw/zinc/16/62/85/563166285.db2.gz FOBDIFYVTJYEMG-ZEQRLZLVSA-N 1 0 426.532 3.364 1 0 IGAFRO Cc1ccc([C@H](O)CNc2ccc(CC[NH2+]C[C@@H](O)c3ccc(O)c(CO)c3)cc2)cc1 ZINC000073222666 563170685 /nfs/dbraw/zinc/17/06/85/563170685.db2.gz YUXMBKARGZWIKE-CLJLJLNGSA-N 1 0 436.552 3.204 1 0 IGAFRO OCc1cc([C@H](O)C[NH2+]CCc2ccc(NC[C@@H](O)c3ccc(F)cc3)cc2)ccc1O ZINC000073224096 563170996 /nfs/dbraw/zinc/17/09/96/563170996.db2.gz PQJGOUGXSMWICU-JWQCQUIFSA-N 1 0 440.515 3.035 1 0 IGAFRO O=C(c1ccc(F)cc1)N1CCO[C@H]2C[C@@H](O)[C@H]([NH+]3CCC(c4ccccc4)CC3)C[C@H]21 ZINC000073312863 563172349 /nfs/dbraw/zinc/17/23/49/563172349.db2.gz PILVQYHTDSKTBX-VPBXCIAMSA-N 1 0 438.543 3.438 1 0 IGAFRO COc1cncc(-c2cccc(-c3cnc(N)c(C(=O)NC(C)(C)C4CC[NH2+]CC4)n3)c2)c1 ZINC000084596690 563174139 /nfs/dbraw/zinc/17/41/39/563174139.db2.gz SCSNIYDYHDMGDC-UHFFFAOYSA-N 1 0 446.555 3.304 1 0 IGAFRO CN1CCN(C(=O)C[NH2+][C@H]2C[C@@H]2c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CC1 ZINC000096172307 563195671 /nfs/dbraw/zinc/19/56/71/563195671.db2.gz NHJJMHKNDUIOBH-RTWAWAEBSA-N 1 0 433.474 3.472 1 0 IGAFRO COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000096913691 563197910 /nfs/dbraw/zinc/19/79/10/563197910.db2.gz YVFFXPPCYCZALQ-OKILXGFUSA-N 1 0 438.507 3.115 1 0 IGAFRO COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(C[C@H]3CCC[NH2+]3)C(=O)[C@@H]2O)cc1 ZINC000003798393 562938196 /nfs/dbraw/zinc/93/81/96/562938196.db2.gz NRCGNSUFEJUKCX-LDBYXDLTSA-N 1 0 434.458 3.500 1 0 IGAFRO Cc1c2cnn(CC(=O)NCCC[N@H+]3CCCC[C@@H]3C)c(=O)c2c(C)n1Cc1ccccc1 ZINC000008965389 562966313 /nfs/dbraw/zinc/96/63/13/562966313.db2.gz PGFIKVNLZZNKPS-IBGZPJMESA-N 1 0 449.599 3.244 3 0 IGAFRO COc1cc(OC)c(CN2CCOc3ccc(C[NH+]4CCC(O)CC4)cc3C2)c(OC)c1 ZINC000011996144 562980193 /nfs/dbraw/zinc/98/01/93/562980193.db2.gz LMBMMPNWRDNSRK-UHFFFAOYSA-N 1 0 442.556 3.064 1 0 IGAFRO C[N@H+](CCNC(=O)[C@H]1CCC(=O)N(Cc2ccc(Cl)cc2)C1)CCc1ccccc1 ZINC000012835628 562983113 /nfs/dbraw/zinc/98/31/13/562983113.db2.gz CAFNIKCHZMPTLO-NRFANRHFSA-N 1 0 427.976 3.369 3 0 IGAFRO NC(=O)c1ccccc1N1CC[NH+](CCCC[C@]23CCCc4cccc(c42)NC3=O)CC1 ZINC000013473684 562988402 /nfs/dbraw/zinc/98/84/02/562988402.db2.gz MAWMLRNFZVOZSV-SANMLTNESA-N 1 0 432.568 3.304 1 0 IGAFRO Cn1c2ccc(C(C)(C)C(=O)N3CCCCC3)cc2nc(Cc2ccc(C(N)=[NH2+])cc2)c1=O ZINC000013535250 562992306 /nfs/dbraw/zinc/99/23/06/562992306.db2.gz ZZLHKGIGMFVTHQ-UHFFFAOYSA-N 1 0 445.567 3.098 1 0 IGAFRO Cc1nonc1OCC[NH2+]Cc1c(C(=O)N2CCCCCCC2)nc2ccc(Cl)cn21 ZINC000013636886 562998284 /nfs/dbraw/zinc/99/82/84/562998284.db2.gz KVMPADATGKIMCM-UHFFFAOYSA-N 1 0 446.939 3.254 3 0 IGAFRO COc1ccccc1N1CC[NH+](CCCNC(=O)[C@@H]2CCCc3c(OC)cccc32)CC1 ZINC000013757324 563004551 /nfs/dbraw/zinc/00/45/51/563004551.db2.gz LTLCYGQKNCSZNO-JOCHJYFZSA-N 1 0 437.584 3.452 1 0 IGAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5ccncc5sc4c3=O)C[C@@H]21 ZINC000013807895 563008709 /nfs/dbraw/zinc/00/87/09/563008709.db2.gz DTGRVNYCCXSWCG-KBXCAEBGSA-N 1 0 448.548 3.382 1 0 IGAFRO COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@@H](C)[NH+]2CCCC2)C1 ZINC000013863719 563013380 /nfs/dbraw/zinc/01/33/80/563013380.db2.gz ONEIDYFRAIKBGR-RDTXWAMCSA-N 1 0 428.360 3.299 1 0 IGAFRO CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C[NH2+]C[C@@H](O)COc1cccc2[nH]ccc21 ZINC000013912521 563013958 /nfs/dbraw/zinc/01/39/58/563013958.db2.gz XEIJXVBJVUYOEK-LZCXECNNSA-N 1 0 435.568 3.324 1 0 IGAFRO COc1ccc([C@@H]2Cc3c(cccc3C(F)(F)F)N(CC[NH3+])C(=O)[C@@H]2OC(C)=O)cc1 ZINC000027878820 563047738 /nfs/dbraw/zinc/04/77/38/563047738.db2.gz IVJIXESHPJTUEG-OXJNMPFZSA-N 1 0 436.430 3.277 1 0 IGAFRO O=C(NC(=O)c1ccccc1)NC1CC[NH+](C[C@H](O)COc2cccc3ccccc32)CC1 ZINC000027984778 563048771 /nfs/dbraw/zinc/04/87/71/563048771.db2.gz LNMPKBHKNNBCSM-QFIPXVFZSA-N 1 0 447.535 3.184 1 0 IGAFRO COc1cc(C(=O)NC[C@@H]2CCC[N@H+](Cc3ccc4c(c3)OCO4)C2)cc(OC)c1C ZINC000028460480 563055018 /nfs/dbraw/zinc/05/50/18/563055018.db2.gz XXDZODAIWCMDQB-SFHVURJKSA-N 1 0 426.513 3.383 1 0 IGAFRO CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1C[NH2+]C[C@@H](O)COc1cccc2[nH]ccc21 ZINC000028528931 563057290 /nfs/dbraw/zinc/05/72/90/563057290.db2.gz XEIJXVBJVUYOEK-IPVFLDMMSA-N 1 0 435.568 3.324 1 0 IGAFRO O=C(c1ccc(F)cc1)N1CCN(c2ccc(OCCC[NH+]3CCCC3)cc2)C(=O)C1 ZINC000028870253 563067449 /nfs/dbraw/zinc/06/74/49/563067449.db2.gz USOQNEJBIDGMCF-UHFFFAOYSA-N 1 0 425.504 3.179 1 0 IGAFRO COc1ccccc1O[C@@H](c1cccc(I)c1)[C@H]1C[NH2+]CCO1 ZINC000028881111 563067860 /nfs/dbraw/zinc/06/78/60/563067860.db2.gz MGRHQJGGNQRJSA-MSOLQXFVSA-N 1 0 425.266 3.408 1 0 IGAFRO [NH3+][C@H](C(=O)N1CCC(Nc2ccc3n[nH]cc3c2)CC1)c1ccc(Br)cc1 ZINC000028891749 563068359 /nfs/dbraw/zinc/06/83/59/563068359.db2.gz LBKUIYUPKQWTEX-IBGZPJMESA-N 1 0 428.334 3.428 1 0 IGAFRO C[C@@H]([C@H](O)c1ccc2c(c1)CCC(=O)N2)[NH+]1CCC(O)(c2ccc3c(c2)COCC3)CC1 ZINC000028952095 563069704 /nfs/dbraw/zinc/06/97/04/563069704.db2.gz XYESQXUVTLGLPS-GKVSMKOHSA-N 1 0 436.552 3.050 1 0 IGAFRO Cc1ccc2c(cccc2OCC[NH+]2CCN(Cc3ccc4c(c3)N(C)C(=O)CO4)CC2)n1 ZINC000028954158 563070032 /nfs/dbraw/zinc/07/00/32/563070032.db2.gz UDXAWWYJIGJLRA-UHFFFAOYSA-N 1 0 446.551 3.095 1 0 IGAFRO Cc1ccc(C[N@@H+]2CC[C@@H](NC(=O)CNC(=O)c3cc(C(F)(F)F)ccc3N)C2)c(C)c1 ZINC000029125601 563074341 /nfs/dbraw/zinc/07/43/41/563074341.db2.gz NCSBKHAVKLZLOT-GOSISDBHSA-N 1 0 448.489 3.025 1 0 IGAFRO C[NH2+]CCOc1n[nH]c2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21 ZINC000029128814 563075238 /nfs/dbraw/zinc/07/52/38/563075238.db2.gz MPSMEEDGQBLMNI-UHFFFAOYSA-N 1 0 425.880 3.322 1 0 IGAFRO CC(C)CCNC(=O)[C@@H](NC(=O)[C@H](CC(=O)[C@@H]([NH3+])CC(C)C)Cc1ccccc1)C(C)C ZINC000029203387 563076304 /nfs/dbraw/zinc/07/63/04/563076304.db2.gz QZUXJQWIIVGFJI-FIXSFTCYSA-N 1 0 445.648 3.481 1 0 IGAFRO COc1cccc2c1CC[C@H]1C[N@H+](CCn3c(=O)[nH]c4c5cnccc5sc4c3=O)C[C@@H]21 ZINC000029342467 563078591 /nfs/dbraw/zinc/07/85/91/563078591.db2.gz ABSHIKAJJIGDIR-KBXCAEBGSA-N 1 0 448.548 3.382 1 0 IGAFRO Cc1[nH]c2cn(CC(=O)N3CCCC3)c(=O)c-2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000034805183 563087876 /nfs/dbraw/zinc/08/78/76/563087876.db2.gz XIZQTPHCQYNKEB-UHFFFAOYSA-N 1 0 433.339 3.401 1 0 IGAFRO C[C@@H]1CN(Cc2ccc(CC(=O)N3CCC(Oc4ccc(F)cc4)CC3)cc2)CC[NH2+]1 ZINC000034849790 563088242 /nfs/dbraw/zinc/08/82/42/563088242.db2.gz KSEDDRMAVJRIFE-LJQANCHMSA-N 1 0 425.548 3.232 1 0 IGAFRO O=C1c2ccccc2[C@](OCCN2CC[NH2+]CC2)(c2ccccc2)N1Cc1ccccc1 ZINC000035064345 563089087 /nfs/dbraw/zinc/08/90/87/563089087.db2.gz XKJRGWIKSJTTGT-HHHXNRCGSA-N 1 0 427.548 3.466 1 0 IGAFRO Cc1cc(C(N)=O)cc(C)c1C[C@H]([NH3+])C(=O)N1CCCC[C@H]1c1nc(-c2ccccc2)c[nH]1 ZINC000036216196 563091986 /nfs/dbraw/zinc/09/19/86/563091986.db2.gz ORFHSHFAWAJFLG-GMAHTHKFSA-N 1 0 445.567 3.416 1 0 IGAFRO O=C1CC[C@@](c2ccncc2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C(=O)N1 ZINC000040957712 563114823 /nfs/dbraw/zinc/11/48/23/563114823.db2.gz HGHBFHADCALABU-JOCHJYFZSA-N 1 0 442.357 3.431 1 0 IGAFRO Cn1cccc1C(=O)NCCc1ccc(OC[C@H]2CCC[N@H+](C)C2)c(Br)c1 ZINC000043075424 563118251 /nfs/dbraw/zinc/11/82/51/563118251.db2.gz KQZMWZKPXWBEHF-KRWDZBQOSA-N 1 0 434.378 3.481 1 0 IGAFRO COC(=O)[C@@H](Cc1nc2ccccc2[nH]1)NC(=O)c1cc(-c2ccc(C[NH3+])cc2)oc1C ZINC000045347544 563132027 /nfs/dbraw/zinc/13/20/27/563132027.db2.gz RKJAMSRYNXMPBS-HXUWFJFHSA-N 1 0 432.480 3.104 1 0 IGAFRO CC[NH+](CC)CCN(C)C(=O)c1ccc2c(c1)-c1nc(N)nc(-c3ccccc3)c1C2=O ZINC000049067305 563137400 /nfs/dbraw/zinc/13/74/00/563137400.db2.gz BAYXBWKQTLRHKB-UHFFFAOYSA-N 1 0 429.524 3.351 1 0 IGAFRO C[NH+](C)CC(=O)N1CCC(n2cc(-c3cnc(N)c(-c4nc5ccccc5o4)c3)cn2)CC1 ZINC000053243497 563141490 /nfs/dbraw/zinc/14/14/90/563141490.db2.gz DMBIOPIPQMZIKE-UHFFFAOYSA-N 1 0 445.527 3.061 1 0 IGAFRO C[C@H](c1ccncc1)[NH+]1CCC(C(=O)N2CCC(n3c4ccccc4[nH]c3=O)CC2)CC1 ZINC000058583624 563145238 /nfs/dbraw/zinc/14/52/38/563145238.db2.gz QIOPJCKBSIHRGX-GOSISDBHSA-N 1 0 433.556 3.361 1 0 IGAFRO COc1ccc(NS(=O)(=O)c2cccc3c2cccc3N(C)C)cc1N1CC[NH2+]CC1 ZINC000064538975 563154947 /nfs/dbraw/zinc/15/49/47/563154947.db2.gz NQZCQJSBQXCUGD-UHFFFAOYSA-N 1 0 440.569 3.125 1 0 IGAFRO [NH3+][C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCN(c2ncnc3ccccc32)CC1 ZINC000064539955 563155199 /nfs/dbraw/zinc/15/51/99/563155199.db2.gz MTTGHHGIRDNBKA-GOSISDBHSA-N 1 0 430.339 3.155 1 0 IGAFRO CC(C)[NH2+]Cc1cn(CC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1C(F)(F)F ZINC000064540287 563155254 /nfs/dbraw/zinc/15/52/54/563155254.db2.gz WJSGSVHZTQIGQB-UHFFFAOYSA-N 1 0 443.495 3.078 1 0 IGAFRO CC[C@H]1SCc2ncnc(N3CCN(C(=O)[C@H]([NH3+])Cc4ccc(Cl)cc4)CC3)c21 ZINC000066058774 563156879 /nfs/dbraw/zinc/15/68/79/563156879.db2.gz ANUUSLSUVOFECW-SJLPKXTDSA-N 1 0 431.993 3.047 1 0 IGAFRO O=C(NC[C@@H]1C[C@@H](F)C[NH2+]1)c1ccc(-c2cnc3ccc(NCCCCF)nn32)cc1F ZINC000072176679 563165672 /nfs/dbraw/zinc/16/56/72/563165672.db2.gz QPWPFTWJHVWIGR-CVEARBPZSA-N 1 0 446.477 3.127 1 0 IGAFRO CSc1nn(-c2ccccc2)c2cc(N3CCN(C(=O)C4CC[NH2+]CC4)CC3)ccc21 ZINC000072179011 563166375 /nfs/dbraw/zinc/16/63/75/563166375.db2.gz AIVDLMNZRPZINH-UHFFFAOYSA-N 1 0 435.597 3.396 1 0 IGAFRO CCc1[nH]c2nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N3CC[C@@H]([NH3+])C3)c2c1Cl ZINC000072316854 563168429 /nfs/dbraw/zinc/16/84/29/563168429.db2.gz UIZFNZSXBOVZDP-LLVKDONJSA-N 1 0 441.948 3.044 1 0 IGAFRO COc1cc2c(cc1OC)[C@@H]1C[C@]3(CC[N@@H+]1CC2)C(=O)N(c1ccccc1)C(=O)N3C(C)=O ZINC000073369876 563172674 /nfs/dbraw/zinc/17/26/74/563172674.db2.gz JAYCKXDLLPVWKA-NBGIEHNGSA-N 1 0 449.507 3.151 1 0 IGAFRO CCCS(=O)(=O)NCc1ccc2c(c1)[C@H](Cc1ccccc1)[C@@H]([NH+]1CCOCC1)CC2 ZINC000088261049 563180368 /nfs/dbraw/zinc/18/03/68/563180368.db2.gz PHIZGZHMUCAEAL-DQEYMECFSA-N 1 0 442.625 3.489 1 0 IGAFRO CCOc1ccc(C(=O)Nc2nccc(-c3cccnc3)n2)cc1NC(=O)/C=C/C[NH+](C)C ZINC000096928317 563198362 /nfs/dbraw/zinc/19/83/62/563198362.db2.gz CBDAVFKSVAAHQI-SOFGYWHQSA-N 1 0 446.511 3.246 1 0 IGAFRO C[NH2+]COc1ccc(CC[C@@H](O)CC(=O)CCc2ccc(O)c(OC)c2)c2c1OCCC2 ZINC000085626715 291356340 /nfs/dbraw/zinc/35/63/40/291356340.db2.gz VFEFASMRBDYFGN-HXUWFJFHSA-N 1 0 443.540 3.167 1 0 biogenic,in-vitro IGAFRO O=Cc1ccc([C@@H](C2CCCC2)[C@@H]2[C@@H]3C=C[C@@H]4N2[C@]4(O)[C@@H]3[C@@H]2CC[C@H]3[C@@H](CC[C@@H]3O)[NH2+]2)cc1 ZINC000085547728 291363511 /nfs/dbraw/zinc/36/35/11/291363511.db2.gz GTODSAFMWHFGPS-SCVOMFPOSA-N 1 0 448.607 3.222 1 0 biogenic,in-vitro IGAFRO CC[NH+](CC)CCCNC(=O)[C@H]1COc2cc(-c3cc(=O)c4ccccc4o3)ccc2O1 ZINC000001617427 562923196 /nfs/dbraw/zinc/92/31/96/562923196.db2.gz OFNWQMWFDCUJSY-XMMPIXPASA-N 1 0 436.508 3.448 1 0 IGAFRO O=C1NC2(CC[NH+](CCCC3(c4ccc(F)cc4)OCCO3)CC2)Oc2ccccc21 ZINC000001640503 562923557 /nfs/dbraw/zinc/92/35/57/562923557.db2.gz DFADTMUJPQOACZ-UHFFFAOYSA-N 1 0 426.488 3.420 1 0 IGAFRO CC(C)[C@@H]([NH3+])C(=O)NCC(=O)N(C)c1ccc(Cl)cc1C(=O)c1ccccc1Cl ZINC000001854926 562924840 /nfs/dbraw/zinc/92/48/40/562924840.db2.gz DKOINVRWSVIASA-LJQANCHMSA-N 1 0 436.339 3.287 1 0 IGAFRO CC(=O)Oc1ccc2c3c1O[C@H]1[C@H](SC(C)=O)C=C[C@@H]4[C@@H](C2)[N@@H+](CC2CC2)CC[C@]314 ZINC000003779240 562937663 /nfs/dbraw/zinc/93/76/63/562937663.db2.gz CGBBASLLYGTYNG-ZACCFUKXSA-N 1 0 425.550 3.485 1 0 IGAFRO CCC[C@H](NC(=O)C(C)(C)[NH2+]CCCC1CCCCC1)C(=O)N[C@@H](CC(C)C)C(N)=O ZINC000003952035 562939882 /nfs/dbraw/zinc/93/98/82/562939882.db2.gz BWWXLLHBVYXYQQ-PMACEKPBSA-N 1 0 438.657 3.016 1 0 IGAFRO C/C=C(\C)C(=O)NCCN1C2=[NH+]C[C@H](Cc3ccccc3)N2C[C@@H]1Cc1ccc(OC)cc1 ZINC000012727116 562983071 /nfs/dbraw/zinc/98/30/71/562983071.db2.gz SRVIMZJNCBNYKP-WWWHHKCXSA-N 1 0 446.595 3.287 3 0 IGAFRO CC[n+]1ccccc1CN(C(C)=O)C(=O)OC[C@H]1CO[C@@H](OCCCc2ccccc2)C1 ZINC000013450296 562987227 /nfs/dbraw/zinc/98/72/27/562987227.db2.gz IWLPXXNSGMQAFX-ISKFKSNPSA-N 1 0 441.548 3.491 1 0 IGAFRO Cc1c(-c2ccccc2F)c(=O)n(C[C@H]([NH3+])c2ccccc2)c(=O)n1Cc1cccnc1 ZINC000013609680 562997668 /nfs/dbraw/zinc/99/76/68/562997668.db2.gz DPOCVWWPONMZDU-QFIPXVFZSA-N 1 0 430.483 3.268 1 0 IGAFRO COc1ccc([C@H]2Sc3cc(OC)ccc3N(CC[NH+](C)C)C(=O)[C@H]2OC(C)=O)cc1 ZINC000013650824 562999109 /nfs/dbraw/zinc/99/91/09/562999109.db2.gz JPKGOUAUMXYVOE-FCHUYYIVSA-N 1 0 444.553 3.377 1 0 IGAFRO Nc1cc(F)ccc1C(=O)NCCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013747180 563004093 /nfs/dbraw/zinc/00/40/93/563004093.db2.gz MSRZTJMHKRJLST-UHFFFAOYSA-N 1 0 427.549 3.350 1 0 IGAFRO O=C1c2ccccc2C(=O)N1OCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000013820876 563010038 /nfs/dbraw/zinc/01/00/38/563010038.db2.gz CEFKGZFOFOYUQV-UHFFFAOYSA-N 1 0 433.430 3.445 1 0 IGAFRO CCOC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H](C[NH+]2CCCC2)C1 ZINC000013832120 563011290 /nfs/dbraw/zinc/01/12/90/563011290.db2.gz NAILEPLTGOUWNK-INIZCTEOSA-N 1 0 428.360 3.301 1 0 IGAFRO COC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@H]([C@H](C)[NH+]2CCCC2)C1 ZINC000013863720 563013365 /nfs/dbraw/zinc/01/33/65/563013365.db2.gz ONEIDYFRAIKBGR-KSSFIOAISA-N 1 0 428.360 3.299 1 0 IGAFRO C[C@H]([NH3+])C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CCc3ccccc32)CC1 ZINC000026264753 563030257 /nfs/dbraw/zinc/03/02/57/563030257.db2.gz RDLUEGIXKAVUIY-MHECFPHRSA-N 1 0 444.579 3.049 1 0 IGAFRO NC(=[NH2+])c1cccc(N2CCCCN(C3CCN(C(=O)Cc4ccccc4)CC3)C2=O)c1 ZINC000026826929 563037144 /nfs/dbraw/zinc/03/71/44/563037144.db2.gz CIOJDYINTCGHMC-UHFFFAOYSA-N 1 0 433.556 3.227 1 0 IGAFRO O=C(CC1CC[NH2+]CC1)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)CC1 ZINC000027992988 563049002 /nfs/dbraw/zinc/04/90/02/563049002.db2.gz DTCKFVVHXZOMKV-RUZDIDTESA-N 1 0 439.003 3.457 1 0 IGAFRO COc1cc(C(=O)NC[C@H]2CCC[N@H+](Cc3ccc4c(c3)OCO4)C2)cc(OC)c1C ZINC000028460483 563055003 /nfs/dbraw/zinc/05/50/03/563055003.db2.gz XXDZODAIWCMDQB-GOSISDBHSA-N 1 0 426.513 3.383 1 0 IGAFRO C[C@@H]1CN(C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)[C@@H](C)c2nnc(C(F)(F)F)n21 ZINC000028967407 563071090 /nfs/dbraw/zinc/07/10/90/563071090.db2.gz VDLQLESOGPTTOL-WCABBAIRSA-N 1 0 435.372 3.139 1 0 IGAFRO CC(C)n1nc(C(=O)NCC[NH+]2CCC(NC(=O)Cc3ccccc3)CC2)c2ccccc21 ZINC000029560047 563082301 /nfs/dbraw/zinc/08/23/01/563082301.db2.gz ZADBNVUBBDPTIL-UHFFFAOYSA-N 1 0 447.583 3.170 1 0 IGAFRO C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Nc4ccc(F)c(F)c4)CC3)cc2)CC[NH2+]1 ZINC000034850411 563088266 /nfs/dbraw/zinc/08/82/66/563088266.db2.gz HEOZLKUZJWVEOW-SFHVURJKSA-N 1 0 442.554 3.404 1 0 IGAFRO O=C(Nc1cccc2c(S(=O)(=O)c3cccc4ccccc43)n[nH]c21)[C@H]1CCC[NH2+]C1 ZINC000035277692 563089811 /nfs/dbraw/zinc/08/98/11/563089811.db2.gz YOAQEPCUBHMMFC-INIZCTEOSA-N 1 0 434.521 3.487 1 0 IGAFRO COC(=O)[C@@H]1C[C@@H]([NH2+]C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000036221581 563092101 /nfs/dbraw/zinc/09/21/01/563092101.db2.gz JBDNNHQZUREDCQ-MNGRFEMPSA-N 1 0 431.529 3.435 1 0 IGAFRO CC(=O)Nc1ccc(O)cc1OC[C@@H](O)C[NH+]1CCC2(Cc3cc(Cl)ccc3O2)CC1 ZINC000036403573 563095124 /nfs/dbraw/zinc/09/51/24/563095124.db2.gz JWMBFLXRBZIVNF-IBGZPJMESA-N 1 0 446.931 3.213 1 0 IGAFRO COC(=O)c1ccccc1OC[C@@H](O)C[NH2+]CCNc1cc(Cl)c2ccccc2c1O ZINC000040465308 563103898 /nfs/dbraw/zinc/10/38/98/563103898.db2.gz PVJLTPGFOWEHDM-HNNXBMFYSA-N 1 0 444.915 3.427 1 0 IGAFRO COC(=O)c1ccc(C[C@H](C)[NH2+]C[C@@H](O)c2cccc(I)c2)cc1 ZINC000045229503 563125954 /nfs/dbraw/zinc/12/59/54/563125954.db2.gz SIBBJKDLPOEAMV-SCLBCKFNSA-N 1 0 439.293 3.332 1 0 IGAFRO CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2c(c1)CC1(CC[NH2+]CC1)C(=O)N2 ZINC000045260988 563127744 /nfs/dbraw/zinc/12/77/44/563127744.db2.gz JMNNUBSJEUEKKR-BQYQJAHWSA-N 1 0 443.551 3.110 1 0 IGAFRO COc1cc2cnc3c(c2cc1OC)Cc1c-3cc2c(c1CN1CC[NH+](C)CC1)OCO2 ZINC000045364120 563132892 /nfs/dbraw/zinc/13/28/92/563132892.db2.gz MXPPKKWNBYCESE-UHFFFAOYSA-N 1 0 433.508 3.299 1 0 IGAFRO COc1ccccc1-c1cc(-c2c(O)c([C@@H]3CC[N@H+](C)[C@H]3CO)c(OC)cc2OC)[nH]n1 ZINC000058554576 563144425 /nfs/dbraw/zinc/14/44/25/563144425.db2.gz MHNKWPGDCBTYDT-QAPCUYQASA-N 1 0 439.512 3.255 1 0 IGAFRO CC(=O)O[C@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1OC(=O)c1ccccc1)OCO5 ZINC000058591674 563145504 /nfs/dbraw/zinc/14/55/04/563145504.db2.gz CWFZBOLWWVLFLC-CJRSTVEYSA-N 1 0 433.460 3.184 1 0 IGAFRO [NH3+][C@@H](Cc1ccc(Cl)cc1)c1csc(Nc2ccc(C(=O)NCCCO)cn2)n1 ZINC000061897173 563147534 /nfs/dbraw/zinc/14/75/34/563147534.db2.gz JDYOLVKNWUTOMH-INIZCTEOSA-N 1 0 431.949 3.290 3 0 IGAFRO COc1ccc(-c2cc(-c3c(O)c([C@H]4CC[N@H+](C)[C@H]4CO)c(OC)cc3OC)[nH]n2)cc1 ZINC000064321219 563152711 /nfs/dbraw/zinc/15/27/11/563152711.db2.gz GENLJWUZXVGFPA-LPHOPBHVSA-N 1 0 439.512 3.255 1 0 IGAFRO O=C(Cc1ccccc1)NC1CC[NH+](CCCN2C(=O)CCc3cc(F)c(F)cc32)CC1 ZINC000064553948 563155906 /nfs/dbraw/zinc/15/59/06/563155906.db2.gz UXVSPVZNGAZNRZ-UHFFFAOYSA-N 1 0 441.522 3.457 1 0 IGAFRO CC[C@@H]1[C@@H](/C(=C/OC)C(=O)OC)C[C@@H]2[N@@H+](CC[C@@]23C(=O)Nc2ccccc23)[C@H]1CC(C)=O ZINC000066066070 563156973 /nfs/dbraw/zinc/15/69/73/563156973.db2.gz VWNYHBABHBBFQC-ISZZZUSESA-N 1 0 440.540 3.048 1 0 IGAFRO C[NH2+][C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1ccccc1 ZINC000088260772 563180091 /nfs/dbraw/zinc/18/00/91/563180091.db2.gz ASEYGQZFMNXZIV-BJKOFHAPSA-N 1 0 428.598 3.255 1 0 IGAFRO CCOC(=O)C(CCCOc1cccc(OCC[NH+](C)C)c1C(=O)CC)C(=O)OCC ZINC000095562858 563182753 /nfs/dbraw/zinc/18/27/53/563182753.db2.gz PAGMCNVFJWOEMG-UHFFFAOYSA-N 1 0 437.533 3.121 1 0 IGAFRO COc1ccc(S(=O)(=O)n2cc(C)c3cc(Cl)cnc32)cc1NC1CC[NH2+]CC1 ZINC000095566175 563183419 /nfs/dbraw/zinc/18/34/19/563183419.db2.gz PHGXNVBAVWUXHN-UHFFFAOYSA-N 1 0 434.949 3.408 1 0 IGAFRO O=c1c(-c2ccc(Cl)cc2)nc2cnc(N3CC[NH2+]CC3)nc2n1Cc1cccs1 ZINC000004239187 132271402 /nfs/dbraw/zinc/27/14/02/132271402.db2.gz XLBYGHZFWSUZEI-UHFFFAOYSA-N 1 0 438.944 3.026 1 0 IGAFRO C[C@@H]1[NH2+][C@]2(c3ccccc3N(Cc3ccccc3)C2=O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]12 ZINC000012466099 525555013 /nfs/dbraw/zinc/55/50/13/525555013.db2.gz ZKLSTLYBTHUDFT-FYSJFMMDSA-N 1 0 437.499 3.226 1 0 IGAFRO COc1cc(Nc2nccc(-c3ccc(N4CC[NH2+][C@H](C)C4)nc3)n2)cc(OC)c1OC ZINC000003828778 562938988 /nfs/dbraw/zinc/93/89/88/562938988.db2.gz GIOJCQJQBGTVBI-OAHLLOKOSA-N 1 0 436.516 3.106 1 0 IGAFRO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C ZINC000004035470 562941130 /nfs/dbraw/zinc/94/11/30/562941130.db2.gz MXMYVPDXUFOFOA-LJQANCHMSA-N 1 0 443.551 3.400 3 0 IGAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](c2ccccc2)c2ccncc2)CC1 ZINC000013766221 563005689 /nfs/dbraw/zinc/00/56/89/563005689.db2.gz UDXDAUOTKAPZMJ-NYRFCYFPSA-N 1 0 434.584 3.228 1 0 IGAFRO O=C1CC2(CCCC2)CC(=O)N1OCCC[NH+]1CCN(c2ccc3ccccc3n2)CC1 ZINC000013820857 563010014 /nfs/dbraw/zinc/01/00/14/563010014.db2.gz BYFYQDNROZOLIH-UHFFFAOYSA-N 1 0 436.556 3.388 1 0 IGAFRO O=c1[nH]c2ccccc2c(=O)n1CCN1CC[NH+](C(c2ccccc2)c2ccccc2)CC1 ZINC000022937550 563026415 /nfs/dbraw/zinc/02/64/15/563026415.db2.gz IVAZNWJYRXPBIA-UHFFFAOYSA-N 1 0 440.547 3.097 1 0 IGAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccsc2)ccc1O ZINC000026815757 563036706 /nfs/dbraw/zinc/03/67/06/563036706.db2.gz XWSXEKBJKIHRDY-NQIIRXRSSA-N 1 0 432.567 3.432 1 0 IGAFRO COc1cc2nc3c(c4c2c(c1OC)N(C(C)=O)CC4)CCc1cc(OCC[NH3+])ccc1-3 ZINC000028020210 563050030 /nfs/dbraw/zinc/05/00/30/563050030.db2.gz KPLSVQVXGVKRBZ-UHFFFAOYSA-N 1 0 433.508 3.264 1 0 IGAFRO CC(C)C[NH+]1CCC(NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3ccccc3c2)CC1 ZINC000028895356 563068703 /nfs/dbraw/zinc/06/87/03/563068703.db2.gz AOWXTMWQPFORIG-QHCPKHFHSA-N 1 0 443.613 3.230 1 0 IGAFRO NC(=O)Nc1ccccc1OC[C@@H](O)C[NH+]1CCC2(Cc3cc(Cl)ccc3O2)CC1 ZINC000034111178 563085561 /nfs/dbraw/zinc/08/55/61/563085561.db2.gz OOZRFFVYRKXFKQ-KRWDZBQOSA-N 1 0 431.920 3.040 1 0 IGAFRO C[C@H]1CN(Cc2ccc(CC(=O)N3CCC(Oc4ccc(F)cc4)CC3)cc2)CC[NH2+]1 ZINC000034850413 563088285 /nfs/dbraw/zinc/08/82/85/563088285.db2.gz KSEDDRMAVJRIFE-IBGZPJMESA-N 1 0 425.548 3.232 1 0 IGAFRO O=C1CNC(=O)N1CCC[N@@H+]1CC[C@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@@H]2C1 ZINC000036093056 563090936 /nfs/dbraw/zinc/09/09/36/563090936.db2.gz IQHJJFKDRDMNJP-GHTZIAJQSA-N 1 0 426.467 3.216 1 0 IGAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5ccccc5nn4)CC3)c2c1 ZINC000045337545 563131605 /nfs/dbraw/zinc/13/16/05/563131605.db2.gz YOMVNIMAMBAGEN-SANMLTNESA-N 1 0 443.551 3.474 1 0 IGAFRO C[N@H+](CCCCOc1ccc(F)cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000048999058 563135082 /nfs/dbraw/zinc/13/50/82/563135082.db2.gz KQROEEFEQDSOBP-QFIPXVFZSA-N 1 0 434.462 3.374 1 0 IGAFRO C[NH2+]CCNCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccc2C)c1 ZINC000049111356 563138236 /nfs/dbraw/zinc/13/82/36/563138236.db2.gz NNCCYRAADNQTKP-UHFFFAOYSA-N 1 0 445.489 3.439 1 0 IGAFRO O=C(Nc1ccc(F)cc1)c1ccc(S(=O)(=O)Cc2ccc3c(c2)CC[NH2+]CC3)cn1 ZINC000049112866 563138367 /nfs/dbraw/zinc/13/83/67/563138367.db2.gz XMZLAALFKXKNLF-UHFFFAOYSA-N 1 0 439.512 3.135 1 0 IGAFRO COc1cc2nc3c(c(C[N@@H+]4CC[C@H](O)C4)c2cc1OC)Cn1c-3cc2ccccc2c1=O ZINC000058554899 563144437 /nfs/dbraw/zinc/14/44/37/563144437.db2.gz KLBXXNZJDVOAIF-INIZCTEOSA-N 1 0 443.503 3.162 1 0 IGAFRO Cc1nc2nc(C(=O)Nc3ccn(C)n3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058581444 563144954 /nfs/dbraw/zinc/14/49/54/563144954.db2.gz DXRCXIFJMBZDLA-UHFFFAOYSA-N 1 0 430.299 3.456 1 0 IGAFRO C[C@]12CC[C@@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1 ZINC000061946710 563151262 /nfs/dbraw/zinc/15/12/62/563151262.db2.gz MGSCSNZRAARZBH-CXWIFCRUSA-N 1 0 426.605 3.088 3 0 IGAFRO COc1ccc2c(C[NH+]3CCN(c4cccc(Cl)c4)CC3)cn(CCNC(C)=O)c2n1 ZINC000071318225 563162075 /nfs/dbraw/zinc/16/20/75/563162075.db2.gz YZKFXOIWOSSUEC-UHFFFAOYSA-N 1 0 441.963 3.157 1 0 IGAFRO Cc1ccc([C@@H](O)CNc2ccc(CC[NH2+]C[C@@H](O)c3ccc(O)c(CO)c3)cc2)cc1 ZINC000073222668 563170682 /nfs/dbraw/zinc/17/06/82/563170682.db2.gz YUXMBKARGZWIKE-FTJBHMTQSA-N 1 0 436.552 3.204 1 0 IGAFRO C[NH+](C)C[C@@H](OC(=O)N1Cc2c(NC(=O)[C@H]3CCCO3)n[nH]c2C1(C)C)c1ccccc1 ZINC000084706090 563176910 /nfs/dbraw/zinc/17/69/10/563176910.db2.gz FDPSERWZLVMCNT-QZTJIDSGSA-N 1 0 441.532 3.017 1 0 IGAFRO C[C@@H]1CCC[N@@H+]1CCCOc1ccc(C(=O)CN2CCN(C(=O)c3ccco3)CC2)cc1 ZINC000084710359 563177307 /nfs/dbraw/zinc/17/73/07/563177307.db2.gz TXUQRJZCUVIQAO-HXUWFJFHSA-N 1 0 439.556 3.174 1 0 IGAFRO [NH3+][C@@H](CC(=O)N1CCN(C(=O)c2cc3ccccc3o2)CC1)Cc1cc(F)c(F)cc1F ZINC000084713950 563177879 /nfs/dbraw/zinc/17/78/79/563177879.db2.gz LPGHTFZPBWNCQD-MRXNPFEDSA-N 1 0 445.441 3.095 1 0 IGAFRO COc1cc(N2CCC([NH3+])CC2)ccc1-c1nc2c([nH]1)c(C)nn(Cc1ccccc1)c2=O ZINC000095555215 563181352 /nfs/dbraw/zinc/18/13/52/563181352.db2.gz GULHHJKYWIKWIL-UHFFFAOYSA-N 1 0 444.539 3.079 1 0 IGAFRO O=C([C@H](Cc1ccccc1)[NH2+]Cc1cncs1)N1CCn2nc(-c3ccncc3)cc21 ZINC000096284438 563197308 /nfs/dbraw/zinc/19/73/08/563197308.db2.gz RRVILQFGAICFPT-NRFANRHFSA-N 1 0 430.537 3.149 1 0 IGAFRO CN(C)C(=O)c1cccnc1NCCC[NH+]1CCN(c2ccccc2-c2ncco2)CC1 ZINC000003825356 562938893 /nfs/dbraw/zinc/93/88/93/562938893.db2.gz ARTVCNLFVFBTNS-UHFFFAOYSA-N 1 0 434.544 3.063 1 0 IGAFRO O=C(Nc1ccccc1)Nc1ccc(C[C@@H](CO)[NH2+]C[C@H](O)COc2ccccc2)cc1 ZINC000003972827 562940189 /nfs/dbraw/zinc/94/01/89/562940189.db2.gz QCYILHRUVJCYSE-GOTSBHOMSA-N 1 0 435.524 3.264 1 0 IGAFRO Cc1ccc(NC(=O)N(CC[NH+](C)C)Cc2cc3cc4c(cc3[nH]c2=O)OCCO4)cc1 ZINC000013511780 562991104 /nfs/dbraw/zinc/99/11/04/562991104.db2.gz LLOZTFJFQBMNFP-UHFFFAOYSA-N 1 0 436.512 3.203 1 0 IGAFRO CNc1[nH+]ccc2c1c1ncnc(N3CCN(CCc4ccc(F)c(F)c4)CC3)c1n2C ZINC000013559674 562993944 /nfs/dbraw/zinc/99/39/44/562993944.db2.gz AGHKIFOPIORNFQ-UHFFFAOYSA-N 1 0 437.498 3.201 1 0 IGAFRO Nc1nc(NC[C@H]2CCC[N@@H+]2Cc2cc3ccccc3o2)nc2nc(-c3ccco3)nn21 ZINC000013612549 562998045 /nfs/dbraw/zinc/99/80/45/562998045.db2.gz GAHDLXXONREDFH-OAHLLOKOSA-N 1 0 430.472 3.184 1 0 IGAFRO COc1cc(/C=C/C(=O)OCC[N@H+](C)CCOC(=O)c2ccccc2)cc(OC)c1OC ZINC000013676193 563000481 /nfs/dbraw/zinc/00/04/81/563000481.db2.gz LZXGHJOVMHORBZ-ZHACJKMWSA-N 1 0 443.496 3.058 1 0 IGAFRO CC(C)([NH3+])C(=O)N[C@H](CCCc1ccccc1)C(=O)N1CCC2(COc3ccccc32)CC1 ZINC000013687609 563001178 /nfs/dbraw/zinc/00/11/78/563001178.db2.gz SLUFKXNDHBPOHT-JOCHJYFZSA-N 1 0 449.595 3.184 1 0 IGAFRO CC1CCN(S(=O)(=O)Nc2ccc(CC(C)(C)[NH2+]C[C@H](O)c3cccnc3)cc2)CC1 ZINC000026980921 563038554 /nfs/dbraw/zinc/03/85/54/563038554.db2.gz OHOXHFCCJZWMIU-QFIPXVFZSA-N 1 0 446.617 3.115 1 0 IGAFRO C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@@H]2CC=CN=NC1=[NH+]CCN1 ZINC000027096825 563039413 /nfs/dbraw/zinc/03/94/13/563039413.db2.gz SKHBZFUMZJNFKB-PBJFYRDKSA-N 1 0 428.621 3.212 1 0 IGAFRO COc1ccc(CC[N@H+](C)CCOc2ccc(NS(C)(=O)=O)cc2Cl)cc1OC ZINC000027994907 563049085 /nfs/dbraw/zinc/04/90/85/563049085.db2.gz HIYYACAUHZPKSM-UHFFFAOYSA-N 1 0 442.965 3.282 1 0 IGAFRO NC(=[NH2+])c1cccc(NC(=O)Nc2ccc(S(=O)(=O)NCc3ccccc3F)cc2)c1 ZINC000028086545 563050194 /nfs/dbraw/zinc/05/01/94/563050194.db2.gz SNXKZEZFRVPPOR-UHFFFAOYSA-N 1 0 441.488 3.232 1 0 IGAFRO COc1ccccc1N1CCC(C(=O)Nc2ccc(OC)c(N3CC[NH+](C)CC3)c2)CC1 ZINC000028524685 563056498 /nfs/dbraw/zinc/05/64/98/563056498.db2.gz SYERHDJULLPKRY-UHFFFAOYSA-N 1 0 438.572 3.311 1 0 IGAFRO C[NH2+][C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)NCCO)cc21 ZINC000028570459 563059073 /nfs/dbraw/zinc/05/90/73/563059073.db2.gz FHRNDZQBSORXCR-LIRRHRJNSA-N 1 0 429.369 3.450 1 0 IGAFRO Cc1ccc(O)cc1Nc1cc(NN2CCN(C)CC2)[nH+]c(-n2cnc3ccccc32)n1 ZINC000028604236 563059683 /nfs/dbraw/zinc/05/96/83/563059683.db2.gz YGIOZEDCNGHXBE-UHFFFAOYSA-N 1 0 430.516 3.147 1 0 IGAFRO COc1ccccc1N1CC[NH+](CCCNC(=O)[C@H]2CCCc3cccc(OC)c32)CC1 ZINC000028762836 563063843 /nfs/dbraw/zinc/06/38/43/563063843.db2.gz FQRDAWJJGHRRCG-NRFANRHFSA-N 1 0 437.584 3.452 1 0 IGAFRO C[C@@H]1c2nnc(C(F)(F)F)n2[C@@H](C)CN1C(=O)C[C@H]([NH3+])Cc1cc(F)c(F)cc1F ZINC000028967422 563071038 /nfs/dbraw/zinc/07/10/38/563071038.db2.gz VDLQLESOGPTTOL-IQJOONFLSA-N 1 0 435.372 3.139 1 0 IGAFRO O=C1O[C@@H](C[NH+]2CCC(O)(c3ccc4c(c3)OCO4)CC2)CN1c1ccc(Cl)cc1 ZINC000029412138 563079896 /nfs/dbraw/zinc/07/98/96/563079896.db2.gz JOFFYZUACPHITB-SFHVURJKSA-N 1 0 430.888 3.378 1 0 IGAFRO COc1ccc(N2C[C@H](C[NH+]3CCC(O)(c4ccc(OC)c(OC)c4)CC3)OC2=O)cc1 ZINC000029416072 563080018 /nfs/dbraw/zinc/08/00/18/563080018.db2.gz RMAMFNDFIRVQBE-FQEVSTJZSA-N 1 0 442.512 3.021 1 0 IGAFRO O=C1NC(=O)C(=CNc2ccc(C[NH+]3CCCCC3)cc2)c2cc(N3CCOCC3)ccc21 ZINC000040937533 563112973 /nfs/dbraw/zinc/11/29/73/563112973.db2.gz SWFWBUHWNGZRAA-ULJHMMPZSA-N 1 0 446.551 3.232 1 0 IGAFRO O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc43)c2c1)C1CC[NH2+]CC1 ZINC000040943355 563113659 /nfs/dbraw/zinc/11/36/59/563113659.db2.gz KVDHEMNUTADYJJ-UHFFFAOYSA-N 1 0 434.521 3.365 1 0 IGAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(NC(=O)CC(C)(C)C)CC1 ZINC000040949651 563113752 /nfs/dbraw/zinc/11/37/52/563113752.db2.gz SUYIDKGFTNNXCY-UHFFFAOYSA-N 1 0 425.957 3.104 1 0 IGAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(NC(=O)c2cccs2)CC1 ZINC000040949933 563113799 /nfs/dbraw/zinc/11/37/99/563113799.db2.gz CSDYSQBSRIUXRM-UHFFFAOYSA-N 1 0 437.949 3.044 1 0 IGAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]C[C@@H]4COc5ccccc5O4)CC3)c2c1 ZINC000045187016 563122753 /nfs/dbraw/zinc/12/27/53/563122753.db2.gz BLHQLTMQRJWRSP-YKSBVNFPSA-N 1 0 449.551 3.171 1 0 IGAFRO Cc1ccc(C(=O)NC2CC[NH+](CCNC(=O)Nc3cc(C)nc4ccccc43)CC2)cc1 ZINC000045194909 563124332 /nfs/dbraw/zinc/12/43/32/563124332.db2.gz QNDYEMXFRSHPSF-UHFFFAOYSA-N 1 0 445.567 3.289 1 0 IGAFRO COC(=O)c1ccc(C[C@@H](C)[NH2+]C[C@H](O)c2cccc(I)c2)cc1 ZINC000045229499 563126004 /nfs/dbraw/zinc/12/60/04/563126004.db2.gz SIBBJKDLPOEAMV-ACJLOTCBSA-N 1 0 439.293 3.332 1 0 IGAFRO CC[N@@H+]1CCC[C@H]1CNC(=O)CN1N=C(c2ccccc2)Cn2c(cc3ccccc32)C1=O ZINC000045317478 563129957 /nfs/dbraw/zinc/12/99/57/563129957.db2.gz DQRILKNENCLIEA-NRFANRHFSA-N 1 0 443.551 3.102 1 0 IGAFRO COc1ccc(NC(=O)NCc2cccc(C(=O)NCC[C@@H]3CCC[NH2+]C3)c2)cc1OC ZINC000045371775 563133431 /nfs/dbraw/zinc/13/34/31/563133431.db2.gz GXMYSRARUAZJAH-KRWDZBQOSA-N 1 0 440.544 3.145 1 0 IGAFRO Cc1cc2ncc(C(=O)N3CCC([C@H]([NH3+])Cc4cc(F)c(F)cc4F)CC3)c(C)n2n1 ZINC000045484305 563134207 /nfs/dbraw/zinc/13/42/07/563134207.db2.gz YIVYLALCDHULFS-HXUWFJFHSA-N 1 0 431.462 3.186 1 0 IGAFRO C[C@H]1CN(Cc2cccc(-c3cccc(CNC(=O)c4ccc5c(c4)OCO5)c3)n2)CC[NH2+]1 ZINC000045506291 563134909 /nfs/dbraw/zinc/13/49/09/563134909.db2.gz KGIOAIQTLWUAAN-SFHVURJKSA-N 1 0 444.535 3.201 1 0 IGAFRO c1ccc(OC2COc3ccccc3CNCC[NH2+]CCNCc3ccccc3OC2)cc1 ZINC000049031949 563135875 /nfs/dbraw/zinc/13/58/75/563135875.db2.gz NCUOKQNNOGJLFV-UHFFFAOYSA-N 1 0 447.579 3.374 1 0 IGAFRO NC(=[NH2+])NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)c1nc2ccccc2s1 ZINC000049792397 563139840 /nfs/dbraw/zinc/13/98/40/563139840.db2.gz JRNUVWINPQSBAB-KRWDZBQOSA-N 1 0 439.541 3.427 1 0 IGAFRO COc1cc2c(cc1OC)C(=O)N1C=C(c3ccc(OCCC[NH+](C)C)cn3)C[C@H]1C=N2 ZINC000049803737 563140107 /nfs/dbraw/zinc/14/01/07/563140107.db2.gz YCGPZMGTDCPFMX-KRWDZBQOSA-N 1 0 436.512 3.401 1 0 IGAFRO C[NH+]1CCN(Cc2c3c(nc4cc5c(cc42)OCO5)-c2cc4ccccc4c(=O)n2C3)CC1 ZINC000058541463 563144206 /nfs/dbraw/zinc/14/42/06/563144206.db2.gz IWYIDKBCYGZKPA-UHFFFAOYSA-N 1 0 440.503 3.055 1 0 IGAFRO C[NH+](C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)[C@H]1Cc2cc(Cl)ccc2CN1 ZINC000058569487 563144751 /nfs/dbraw/zinc/14/47/51/563144751.db2.gz DTFXMUGNPMSNRG-OAQYLSRUSA-N 1 0 439.947 3.324 1 0 IGAFRO CN1Cc2ccccc2C[C@@H]1C(=O)Nc1cc(F)c(-c2cn[nH]c2)cc1OCC[NH+](C)C ZINC000058575243 563144760 /nfs/dbraw/zinc/14/47/60/563144760.db2.gz DQDGPBWHPGDZRS-JOCHJYFZSA-N 1 0 437.519 3.151 1 0 IGAFRO CCOC(=O)c1cc(OC)c2cccc(C[N@@H+]3CCC[C@@](C)(C(=O)NCCOC)C3)c2c1 ZINC000061896798 563147420 /nfs/dbraw/zinc/14/74/20/563147420.db2.gz KIZDLXBTSZHVNX-RUZDIDTESA-N 1 0 442.556 3.390 3 0 IGAFRO C[NH+]1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4cccc(F)c4)c3)[nH]c12 ZINC000073224963 563171093 /nfs/dbraw/zinc/17/10/93/563171093.db2.gz DODIBPZRZYINLL-UHFFFAOYSA-N 1 0 433.487 3.175 1 0 IGAFRO CN(C)C(=O)[C@H]1Cc2ccccc2N1C(=O)CCN1CC[NH+](C2CCCCCCC2)CC1 ZINC000084726353 563178177 /nfs/dbraw/zinc/17/81/77/563178177.db2.gz DXAIDZQYIDEULO-XMMPIXPASA-N 1 0 440.632 3.153 1 0 IGAFRO COc1ccc(C(=O)O[C@H]2C[C@@H]3C[C@H](OC(=O)c4ccc(OC)cc4)C[C@H]2[N@@H+]3C)cc1 ZINC000095913506 291358440 /nfs/dbraw/zinc/35/84/40/291358440.db2.gz CYYVWDCOFOKRDD-MVWVFHAYSA-N 1 0 425.481 3.321 1 0 biogenic,in-vitro IGAFRO C[C@H]1C=C[C@H]2[C@@H](C)[C@H]3[C@@H](O)C[C@@H]4[C@@H](C[C@H]5[C@H]4C[C@@H](O)[C@H]4C[C@@H](O)CC[C@]54C)[C@@H]3C[N@H+]2C1 ZINC000095912325 291360108 /nfs/dbraw/zinc/36/01/08/291360108.db2.gz BSHYJFKVJJHKEM-UNQPOONOSA-N 1 0 429.645 3.310 1 0 biogenic,in-vitro IGAFRO C/C(=C/c1cccc(C(N)=[NH2+])c1)C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1 ZINC000013442366 562986569 /nfs/dbraw/zinc/98/65/69/562986569.db2.gz OCRXUQYDFYVVMJ-SQFISAMPSA-N 1 0 434.521 3.327 1 0 IGAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)c2ccccc2)CC1 ZINC000013555112 562993020 /nfs/dbraw/zinc/99/30/20/562993020.db2.gz RCFGLLJZALOABB-RWVISMQESA-N 1 0 449.595 3.343 1 0 IGAFRO COc1ccc(C(=O)N[C@H]2CCC[N@H+](CCCOc3ccc4c(c3)OCO4)C2)cc1OC ZINC000013558917 562993705 /nfs/dbraw/zinc/99/37/05/562993705.db2.gz ZHSUNHFEAUHWFP-SFHVURJKSA-N 1 0 442.512 3.096 1 0 IGAFRO CN(C)C(=O)c1cccnc1NCCC[NH+]1CCN(c2ccccc2C(F)(F)F)CC1 ZINC000013764553 563005514 /nfs/dbraw/zinc/00/55/14/563005514.db2.gz FAEPBXVYMFXGCS-UHFFFAOYSA-N 1 0 435.494 3.426 1 0 IGAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](c2ccccc2)c2ccccn2)CC1 ZINC000013766206 563005668 /nfs/dbraw/zinc/00/56/68/563005668.db2.gz RNMRZBAGAMQNNF-QKMVCDTBSA-N 1 0 434.584 3.228 1 0 IGAFRO COc1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1N1CC[NH+](C)CC1 ZINC000013782729 563006937 /nfs/dbraw/zinc/00/69/37/563006937.db2.gz OZYPUQNRUYTZDI-UHFFFAOYSA-N 1 0 440.363 3.010 1 0 IGAFRO Cn1nc2c(c1-c1ccc(F)cc1)CN(C(=O)C[C@H]([NH3+])Cc1cc(F)ccc1F)CC2 ZINC000014948965 563015597 /nfs/dbraw/zinc/01/55/97/563015597.db2.gz GRHMRHNIZJJFEZ-GOSISDBHSA-N 1 0 428.458 3.349 1 0 IGAFRO CCOC(=O)c1cc(NC(=O)Cc2ccsc2)ccc1OC[C@H](O)C[NH2+]C(C)(C)C ZINC000025977469 563027871 /nfs/dbraw/zinc/02/78/71/563027871.db2.gz WQSZHCXTKFGALH-QGZVFWFLSA-N 1 0 434.558 3.234 1 0 IGAFRO COC(=O)C[C@@H](c1ccc(OC)nc1)N(C)C(=O)CCCCc1ccc2c([nH+]1)NCCC2 ZINC000025998735 563028188 /nfs/dbraw/zinc/02/81/88/563028188.db2.gz OHKIVHLQMSGSHE-FQEVSTJZSA-N 1 0 440.544 3.319 1 0 IGAFRO CN(C)c1ccc(-c2nc3c(ncnc3N3C[C@H]4CC[N@H+](Cc5ccccc5)[C@@H]4C3)o2)cn1 ZINC000028113202 563050945 /nfs/dbraw/zinc/05/09/45/563050945.db2.gz YSVIIUBIAQWFIX-WOJBJXKFSA-N 1 0 441.539 3.457 1 0 IGAFRO O=C([C@@H]1CCC[NH2+]C1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1 ZINC000028566472 563058270 /nfs/dbraw/zinc/05/82/70/563058270.db2.gz IXTOKIZPRAETKJ-MRXNPFEDSA-N 1 0 449.386 3.044 1 0 IGAFRO O=C(Cc1ccc(F)cc1)N1CCN(CCc2ccc(C[NH+]3CCCCC3)cc2)C(=O)C1 ZINC000028649166 563061096 /nfs/dbraw/zinc/06/10/96/563061096.db2.gz RFOCUEPFSOBNJM-UHFFFAOYSA-N 1 0 437.559 3.268 1 0 IGAFRO C[N@H+](CCO)Cc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12 ZINC000028817122 563064637 /nfs/dbraw/zinc/06/46/37/563064637.db2.gz KAQAVWVXKVKDIM-UHFFFAOYSA-N 1 0 445.502 3.434 1 0 IGAFRO COc1ccc([C@@H]2C[N@H+](C)Cc3cc(OCCCN4CCN(C(C)=O)CC4)ccc32)cc1 ZINC000028818164 563064947 /nfs/dbraw/zinc/06/49/47/563064947.db2.gz DTDLOHYXZTWBHO-SANMLTNESA-N 1 0 437.584 3.206 1 0 IGAFRO O=C(NCC[NH+]1CCCCC1)c1ccc2c(c1)C(=O)N(Cc1ccccc1Cl)C2=O ZINC000028884740 563068041 /nfs/dbraw/zinc/06/80/41/563068041.db2.gz SEHSSTHLLUZETG-UHFFFAOYSA-N 1 0 425.916 3.352 1 0 IGAFRO C[NH+](C)Cc1ccn2c(c1)nc(-c1ccc(F)cc1)c2-c1ccnc(S(C)(=O)=O)n1 ZINC000028963755 563070847 /nfs/dbraw/zinc/07/08/47/563070847.db2.gz SCGLOANKROYCCV-UHFFFAOYSA-N 1 0 425.489 3.063 1 0 IGAFRO COc1ccc(S(=O)(=O)NCCC[NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)cc1 ZINC000029126074 563074570 /nfs/dbraw/zinc/07/45/70/563074570.db2.gz HITVJTYWBNSGGB-UHFFFAOYSA-N 1 0 438.977 3.001 1 0 IGAFRO CCCCCCNC(=O)COc1ccc(OCC[NH2+]C[C@@H](O)COc2ccccc2)cc1 ZINC000029470447 563080623 /nfs/dbraw/zinc/08/06/23/563080623.db2.gz WNLMZJVRDURYKZ-OAQYLSRUSA-N 1 0 444.572 3.170 1 0 IGAFRO COC(=O)[C@@H]1C[C@H]([NH2+]C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@@]12C ZINC000036221576 563092088 /nfs/dbraw/zinc/09/20/88/563092088.db2.gz JBDNNHQZUREDCQ-WFOQEEKOSA-N 1 0 431.529 3.435 1 0 IGAFRO CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CC[NH2+]CC3)n2)cc1 ZINC000038732839 563098233 /nfs/dbraw/zinc/09/82/33/563098233.db2.gz BRVRJAZHVITNIF-UHFFFAOYSA-N 1 0 438.561 3.161 1 0 IGAFRO C/C=C/c1ccc(O[C@@H](C)C(=O)NCCCNC(=O)C2=CC(C)(C)[NH2+]C2(C)C)c(OC)c1 ZINC000040503500 563104118 /nfs/dbraw/zinc/10/41/18/563104118.db2.gz BOBIHAFNADTPBL-VMSUTVGLSA-N 1 0 443.588 3.205 1 0 IGAFRO O[C@H]1CCN(Cc2ccc(Br)cc2)C[C@@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000040564188 563104695 /nfs/dbraw/zinc/10/46/95/563104695.db2.gz MLPKOPXBTFTBAZ-VXKWHMMOSA-N 1 0 430.390 3.207 1 0 IGAFRO O=C(Cc1cccc(Cl)n1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1 ZINC000040880313 563109729 /nfs/dbraw/zinc/10/97/29/563109729.db2.gz ONPJRGJAQQIRSO-NRFANRHFSA-N 1 0 439.943 3.488 1 0 IGAFRO O=C(Cc1ccsc1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1 ZINC000043024725 563117347 /nfs/dbraw/zinc/11/73/47/563117347.db2.gz CIJDMIDDQAIQKY-NRFANRHFSA-N 1 0 426.538 3.207 1 0 IGAFRO CCn1cc(-c2nc3cc(Cl)ccc3[nH]2)c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21 ZINC000043079530 563118469 /nfs/dbraw/zinc/11/84/69/563118469.db2.gz WFMMWLGDNIVDHD-UHFFFAOYSA-N 1 0 426.883 3.162 1 0 IGAFRO COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4cc5ccccc5cn4)CC3)c2n1 ZINC000045191297 563123701 /nfs/dbraw/zinc/12/37/01/563123701.db2.gz AUYINJVKPPIZIJ-DEOSSOPVSA-N 1 0 443.551 3.474 1 0 IGAFRO C[C@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@H]1C[N@H+](Cc2ccccc2)CCN1C ZINC000045254688 563127118 /nfs/dbraw/zinc/12/71/18/563127118.db2.gz OBMROJSOWJZLLA-WMZHIEFXSA-N 1 0 427.556 3.432 1 0 IGAFRO C[C@@H](Nc1nccc(-n2cnc3ccccc32)n1)[C@@H]1C[N@H+](Cc2ccccc2)CCN1C ZINC000045254686 563127146 /nfs/dbraw/zinc/12/71/46/563127146.db2.gz OBMROJSOWJZLLA-XXBNENTESA-N 1 0 427.556 3.432 1 0 IGAFRO CCCCNc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4C[C@@H](F)C[NH2+]4)c(F)c3)n2n1 ZINC000072176900 563165789 /nfs/dbraw/zinc/16/57/89/563165789.db2.gz VNZBNQWWQDEARP-CVEARBPZSA-N 1 0 428.487 3.177 1 0 IGAFRO CC[NH+]1CCN(CCC(=O)Nc2c(C)[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c2C)CC1 ZINC000072318829 563168521 /nfs/dbraw/zinc/16/85/21/563168521.db2.gz UCVSBXVAWNHNTF-RGEXLXHISA-N 1 0 439.535 3.229 1 0 IGAFRO Cc1nc2ncc(Oc3ccc4c(c3)ncn4C)nc2c(=O)n1C[C@H]1CCC[N@@H+](C(C)C)C1 ZINC000073315626 563172477 /nfs/dbraw/zinc/17/24/77/563172477.db2.gz LDGXZHKIWMVOAM-KRWDZBQOSA-N 1 0 447.543 3.294 1 0 IGAFRO CCCCN1C(=O)[C@@H](CC(=O)NCCC[NH+](C)C)CC(C(=O)N(C(C)C)C(C)C)=C1C ZINC000095569073 563184015 /nfs/dbraw/zinc/18/40/15/563184015.db2.gz YAMIGKNZDIEGHQ-HXUWFJFHSA-N 1 0 436.641 3.012 3 0 IGAFRO C[NH2+]CCCNc1c(C(=O)NCc2ccc(F)cc2)nc(Br)c2cccnc21 ZINC000095573857 563185135 /nfs/dbraw/zinc/18/51/35/563185135.db2.gz ZZZJDPAUPRELIQ-UHFFFAOYSA-N 1 0 446.324 3.483 1 0 IGAFRO CCc1[nH]c2nc(Sc3ccc4nc[nH]c(=O)c4c3)nc(N3CC[C@@H]([NH3+])C3)c2c1Cl ZINC000095590532 563190119 /nfs/dbraw/zinc/19/01/19/563190119.db2.gz ABQWOWQJKKJNJM-SNVBAGLBSA-N 1 0 441.948 3.099 1 0 IGAFRO COc1ccccc1CNc1ncc(C(=O)NC2CC[NH+](C)CC2)c(NC2CCCC2)n1 ZINC000095594199 563190942 /nfs/dbraw/zinc/19/09/42/563190942.db2.gz IHJZXCJKSRQJCM-UHFFFAOYSA-N 1 0 438.576 3.276 1 0 IGAFRO COc1cc2nnc(C(N)=O)c(Nc3ccc(C)cc3F)c2cc1N1CCC[N@H+](C)CC1 ZINC000096913690 563197956 /nfs/dbraw/zinc/19/79/56/563197956.db2.gz XIGZAONAJMZWKN-UHFFFAOYSA-N 1 0 438.507 3.070 1 0 IGAFRO C[N@H+](CCNC(=O)[C@]1(O)c2ccccc2NC(=O)N1c1ccccc1)Cc1ccccc1 ZINC000003670358 562937641 /nfs/dbraw/zinc/93/76/41/562937641.db2.gz NGXRLEJZSULCKG-RUZDIDTESA-N 1 0 430.508 3.132 3 0 IGAFRO COc1ccc2c(cc(C(=O)NCc3ccncc3)n2Cc2cccc(C(N)=[NH2+])c2)c1OC ZINC000003833787 562939079 /nfs/dbraw/zinc/93/90/79/562939079.db2.gz WWYLACVHHNNDEV-UHFFFAOYSA-N 1 0 443.507 3.316 1 0 IGAFRO CC1(C)C=Cc2c3c(ccc2O1)C1=C[C@@]24NC(=O)[C@]5(CCCN5C2=O)C[C@H]4C(C)(C)C1[N+]3=O ZINC000003975528 562940258 /nfs/dbraw/zinc/94/02/58/562940258.db2.gz ALXLLOQTGLPCFG-ATANMQQVSA-N 1 0 445.519 3.140 1 0 IGAFRO CC(C)(C)c1ccc(OC[C@H](O)C[N@H+](CCO)C[C@H](O)Cn2ccc3ccccc32)cc1 ZINC000008685262 562962367 /nfs/dbraw/zinc/96/23/67/562962367.db2.gz VAEVNYQICFQOPN-XZOQPEGZSA-N 1 0 440.584 3.034 3 0 IGAFRO C[C@@H](NC(=O)C1CCOCC1)c1nnc2n1CC[N@@H+](Cc1ccc3ccccc3c1)CC2 ZINC000012026870 562980250 /nfs/dbraw/zinc/98/02/50/562980250.db2.gz QVHWDWDVIMLTJE-GOSISDBHSA-N 1 0 433.556 3.093 1 0 IGAFRO CN1CCN(c2nc(NCCCc3ccccc3)[nH+]c(NCCc3ccc(O)cc3)n2)CC1 ZINC000013492548 562990598 /nfs/dbraw/zinc/99/05/98/562990598.db2.gz NHTJJZKDVJPZAK-UHFFFAOYSA-N 1 0 447.587 3.028 1 0 IGAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)/C=C/c2cccc3c2OCO3)CC1 ZINC000013526345 562991740 /nfs/dbraw/zinc/99/17/40/562991740.db2.gz UGPOUXCBUMYZLN-VAWYXSNFSA-N 1 0 437.540 3.156 1 0 IGAFRO O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2c(O)cccc2[C@@H]1C[N@H+]1CC[C@H](O)C1 ZINC000013737729 563002710 /nfs/dbraw/zinc/00/27/10/563002710.db2.gz FWOHZFVTZAFRGX-YWZLYKJASA-N 1 0 435.351 3.434 1 0 IGAFRO O=C1N(CCO)CN(c2ccccc2)C12CC[NH+]([C@H]1CCc3cccc(Cl)c3C1)CC2 ZINC000013806874 563008493 /nfs/dbraw/zinc/00/84/93/563008493.db2.gz WYIKDGQRKDCMOA-NRFANRHFSA-N 1 0 439.987 3.331 1 0 IGAFRO Cc1ccc(S(=O)(=O)NCCC2CC[NH+](C[C@H]3COc4ccccc4O3)CC2)cc1 ZINC000013813632 563009135 /nfs/dbraw/zinc/00/91/35/563009135.db2.gz KZCXDHLCHUSVLI-FQEVSTJZSA-N 1 0 430.570 3.215 1 0 IGAFRO CCOc1cc(OC2CC[NH+](C)CC2)cc([C@H](Nc2ccc(C(N)=[NH2+])cc2)C(=O)[O-])c1 ZINC000014953304 563015720 /nfs/dbraw/zinc/01/57/20/563015720.db2.gz OVMVSMLTWVJHCN-NRFANRHFSA-N 1 0 426.517 3.080 1 0 IGAFRO O=C([C@H]1CCC[NH2+]1)N1CCC[C@@H]1P(=O)(Oc1ccc(O)cc1)Oc1ccc(O)cc1 ZINC000026001463 563028179 /nfs/dbraw/zinc/02/81/79/563028179.db2.gz SWAFRSRTJLTPKZ-UXHICEINSA-N 1 0 432.413 3.449 1 0 IGAFRO CC[NH+](CC)CCNC(=O)c1ccc(NC(=O)COc2ccc(Cl)cc2)c(OC)c1 ZINC000026010885 563028452 /nfs/dbraw/zinc/02/84/52/563028452.db2.gz KXPUMTWMFSBEAR-UHFFFAOYSA-N 1 0 433.936 3.438 1 0 IGAFRO Nc1ncnc2c1ncn2CCC[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026577915 563033941 /nfs/dbraw/zinc/03/39/41/563033941.db2.gz ZCUXKWSSFIAIGA-UHFFFAOYSA-N 1 0 427.556 3.206 1 0 IGAFRO CS(=O)(=O)Nc1cc([C@H](O)C[NH2+]C(Cc2ccccc2)Cc2ccccc2)ccc1O ZINC000026819692 563036796 /nfs/dbraw/zinc/03/67/96/563036796.db2.gz SAOLMWVZETVVJP-XMMPIXPASA-N 1 0 440.565 3.241 1 0 IGAFRO Cn1nnnc1-c1cccc(NC(=O)NC[C@H]2CCC[N@H+](CCc3ccc(F)cc3)C2)c1 ZINC000028332087 563052539 /nfs/dbraw/zinc/05/25/39/563052539.db2.gz VJZFYTPWAOAASO-GOSISDBHSA-N 1 0 437.523 3.092 1 0 IGAFRO Nc1nc2c(ncn2CC[NH+]2CCC(c3ccc(F)cc3)CC2)c2nc(-c3ccco3)nn21 ZINC000028877524 563067607 /nfs/dbraw/zinc/06/76/07/563067607.db2.gz ZBTZVICVXHBEBE-UHFFFAOYSA-N 1 0 446.490 3.335 1 0 IGAFRO Cc1cc(N2C[C@@H](C)[NH2+][C@@H](C)C2)c2c(c1)N(S(=O)(=O)c1ccc(Cl)cc1)CCO2 ZINC000028948491 563069317 /nfs/dbraw/zinc/06/93/17/563069317.db2.gz KBGCRLAPUXASJS-IYBDPMFKSA-N 1 0 435.977 3.423 1 0 IGAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc(F)cc4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950359 563069460 /nfs/dbraw/zinc/06/94/60/563069460.db2.gz VVXWLELWIKRCJZ-YOSAUDMPSA-N 1 0 437.559 3.218 1 0 IGAFRO C[C@H]([C@H](O)c1ccc2c(c1)CCC(=O)N2)[NH+]1CCC(O)(c2ccc3c(c2)COCC3)CC1 ZINC000028952097 563069692 /nfs/dbraw/zinc/06/96/92/563069692.db2.gz XYESQXUVTLGLPS-NSYGIPOTSA-N 1 0 436.552 3.050 1 0 IGAFRO O=S(=O)(c1ccccc1)N1CCC([NH+]2CCC(O)(c3ccc(Cl)cc3)CC2)CC1 ZINC000029125635 563074331 /nfs/dbraw/zinc/07/43/31/563074331.db2.gz PAEFPWFDUZFIDX-UHFFFAOYSA-N 1 0 434.989 3.477 1 0 IGAFRO Cc1nn(C)c(NC(=O)CN(C)CCC[N@H+]2CCCC[C@@H]2C)c1C(=O)c1ccccc1F ZINC000029392784 563079048 /nfs/dbraw/zinc/07/90/48/563079048.db2.gz KRAYBIQNPJXEPH-KRWDZBQOSA-N 1 0 443.567 3.233 1 0 IGAFRO O[C@H]1CCN(Cc2cccc(Br)c2)C[C@@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000038156627 563096765 /nfs/dbraw/zinc/09/67/65/563096765.db2.gz KTOAHCJQSOZXQM-VXKWHMMOSA-N 1 0 430.390 3.207 1 0 IGAFRO O[C@H]1CCN(Cc2ccccc2Br)C[C@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000038156628 563096772 /nfs/dbraw/zinc/09/67/72/563096772.db2.gz NXSBLNXROUIMTM-YADHBBJMSA-N 1 0 430.390 3.207 1 0 IGAFRO CCN(CC)C(=O)c1c2nnc(-c3ccccc3)n2c2ncccc2c1N1CC[NH+](C)CC1 ZINC000040393682 563100303 /nfs/dbraw/zinc/10/03/03/563100303.db2.gz VURZPZFEVRSNLG-UHFFFAOYSA-N 1 0 443.555 3.178 1 0 IGAFRO Cc1cc(OC[C@@H](O)C[NH2+]CCc2ccc(Cl)c(Cl)c2)ccc1NS(C)(=O)=O ZINC000040429770 563103300 /nfs/dbraw/zinc/10/33/00/563103300.db2.gz VWBZRYYMWZMKLF-HNNXBMFYSA-N 1 0 447.384 3.245 1 0 IGAFRO Cc1cccc(-c2c3cc(S(N)(=O)=O)ccc3[nH]c2C(=O)N[n+]2c(C)cc(C)cc2C)c1 ZINC000040893158 563110121 /nfs/dbraw/zinc/11/01/21/563110121.db2.gz VDGJMVWFIKQWDZ-UHFFFAOYSA-O 1 0 449.556 3.387 1 0 IGAFRO CCS(=O)(=O)Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc(Cl)c(Cl)c2)cc1 ZINC000040953971 563114380 /nfs/dbraw/zinc/11/43/80/563114380.db2.gz GFIJHVGFTSZYNN-INIZCTEOSA-N 1 0 447.384 3.327 1 0 IGAFRO O=C1CC[C@](c2ccncc2)(C2CC[NH+](Cc3ccc(Br)cc3)CC2)C(=O)N1 ZINC000040957715 563114833 /nfs/dbraw/zinc/11/48/33/563114833.db2.gz HGHBFHADCALABU-QFIPXVFZSA-N 1 0 442.357 3.431 1 0 IGAFRO C[NH+](C)CCCn1cc(C2=C(n3ccc4ncccc43)C(=O)NC2=O)c2ccc(F)cc21 ZINC000043119815 563118732 /nfs/dbraw/zinc/11/87/32/563118732.db2.gz XZEICVLBXWDBAH-UHFFFAOYSA-N 1 0 431.471 3.107 1 0 IGAFRO CC(C)(Cc1ccc(OC(F)(F)F)cc1)[NH2+]C[C@@H](O)c1ccc(O)c2c1OCC(=O)N2 ZINC000045261240 563127853 /nfs/dbraw/zinc/12/78/53/563127853.db2.gz LSTBXVZQFKQYRO-MRXNPFEDSA-N 1 0 440.418 3.266 1 0 IGAFRO COc1ccc(NC(=O)NCc2cccc(C(=O)NCC[C@H]3CCC[NH2+]C3)c2)cc1OC ZINC000045371781 563133427 /nfs/dbraw/zinc/13/34/27/563133427.db2.gz GXMYSRARUAZJAH-QGZVFWFLSA-N 1 0 440.544 3.145 1 0 IGAFRO COC(=O)N1C[C@H]2[C@@H]([NH+]3CCCC3)CC[C@@H]1CN2C(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000049112771 563138417 /nfs/dbraw/zinc/13/84/17/563138417.db2.gz OMVSGZSRXSCVQR-MNEFBYGVSA-N 1 0 440.371 3.442 1 0 IGAFRO CC(C)Oc1ccc2c(-c3ccnc(Nc4ccc(N5CC[NH+](C)CC5)cc4)n3)cnn2n1 ZINC000053182615 563141192 /nfs/dbraw/zinc/14/11/92/563141192.db2.gz AJLPDJZYNSSQJO-UHFFFAOYSA-N 1 0 444.543 3.469 1 0 IGAFRO CO[C@@H]1CCCN(Cc2c(C(=O)N3CC[NH+](C4CCCCC4)CC3)nc3ccccn32)C1 ZINC000055183259 563142437 /nfs/dbraw/zinc/14/24/37/563142437.db2.gz ZQBKMJKUVAUQRW-OAQYLSRUSA-N 1 0 439.604 3.036 3 0 IGAFRO CCOC(=O)c1cc(OC)c2cccc(C[N@@H+]3CCC[C@](C)(C(=O)NCCOC)C3)c2c1 ZINC000061896800 563147415 /nfs/dbraw/zinc/14/74/15/563147415.db2.gz KIZDLXBTSZHVNX-VWLOTQADSA-N 1 0 442.556 3.390 3 0 IGAFRO CCN1C(=O)[C@H]2[C@@H](c3ccc(C)cc3)[NH2+][C@]3(CCCN(Cc4ccc(C)cc4)C3=O)[C@H]2C1=O ZINC000061921233 563149234 /nfs/dbraw/zinc/14/92/34/563149234.db2.gz JICKZNRBUJZLMO-DVAKJLRASA-N 1 0 445.563 3.130 3 0 IGAFRO C[C@]12CC[C@@H]3[C@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2NC(=O)[C@@H]([NH3+])Cc1cnc[nH]1 ZINC000061946708 563151247 /nfs/dbraw/zinc/15/12/47/563151247.db2.gz MGSCSNZRAARZBH-DKXQRPFASA-N 1 0 426.605 3.088 3 0 IGAFRO CC(C)[NH2+]C[C@H](C(=O)N1CCN(c2ncnc3c2[C@@H](C)OC3)CC1)c1ccc(Cl)cc1 ZINC000066258866 563160307 /nfs/dbraw/zinc/16/03/07/563160307.db2.gz CAICXYBBTBZAKS-APWZRJJASA-N 1 0 443.979 3.152 1 0 IGAFRO O=C(Nc1ccccc1)N1C[C@H](C(=O)N2CC[NH2+]CC2)C=C2c3cccc4[nH]cc(c43)C[C@H]21 ZINC000072177506 563166029 /nfs/dbraw/zinc/16/60/29/563166029.db2.gz VWEZJTHPKBQXNE-WZONZLPQSA-N 1 0 441.535 3.072 1 0 IGAFRO COc1ccc(CN2CC[C@H]([NH+]3CCC(C(=O)c4ccc(OC)cc4)CC3)[C@@H](O)C2)cc1 ZINC000072181042 563167051 /nfs/dbraw/zinc/16/70/51/563167051.db2.gz RYVPAHAXNZYRGX-DQEYMECFSA-N 1 0 438.568 3.234 1 0 IGAFRO CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3C[C@@H]4[C@H]([NH3+])C[C@]4(C)C3)c21 ZINC000095921170 563195053 /nfs/dbraw/zinc/19/50/53/563195053.db2.gz UYSFLJHCRMWPCF-CKNGIIGNSA-N 1 0 448.506 3.356 1 0 in-vitro IGAFRO CC[C@@]1(C2CC[NH+](Cc3ccoc3)CC2)NC(=O)N(C[C@H]2COc3ccccc3O2)C1=O ZINC000012026552 562980269 /nfs/dbraw/zinc/98/02/69/562980269.db2.gz KQYKLQASQVGJEY-CYFREDJKSA-N 1 0 439.512 3.032 1 0 IGAFRO CC(=O)c1c(C)c2cnc(Nc3ccc(N4CC[C@H]([NH3+])C4)cn3)nc2n(C2CCCC2)c1=O ZINC000013641699 562998433 /nfs/dbraw/zinc/99/84/33/562998433.db2.gz SOBJZSYZGDDPBD-INIZCTEOSA-N 1 0 447.543 3.094 1 0 IGAFRO C[NH+](C)CCNC(=O)c1c(CSc2ccccc2)noc1C(=O)NCc1ccccc1 ZINC000013660866 562999579 /nfs/dbraw/zinc/99/95/79/562999579.db2.gz YZMISGGWDOOHHH-UHFFFAOYSA-N 1 0 438.553 3.188 3 0 IGAFRO COc1ccc(N)c(C(=O)NCCCC[NH+]2CCN(c3nsc4ccccc43)CC2)c1 ZINC000013747177 563004146 /nfs/dbraw/zinc/00/41/46/563004146.db2.gz KYWDYLWXAIMECX-UHFFFAOYSA-N 1 0 439.585 3.219 1 0 IGAFRO OC[C@H](NC1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1 ZINC000013765983 563005597 /nfs/dbraw/zinc/00/55/97/563005597.db2.gz OTAVQVGDKQYPNZ-SANMLTNESA-N 1 0 444.583 3.469 1 0 IGAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](c2ccccc2)c2cccnc2)CC1 ZINC000013766213 563005746 /nfs/dbraw/zinc/00/57/46/563005746.db2.gz RSQVIWGRLAYAKO-NYRFCYFPSA-N 1 0 434.584 3.228 1 0 IGAFRO [NH3+][C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(c1ccccc1)c1ccccc1 ZINC000013779033 563006133 /nfs/dbraw/zinc/00/61/33/563006133.db2.gz NYKDSKBIFUEWIT-UKILVPOCSA-N 1 0 427.548 3.453 1 0 IGAFRO O=C(NC(=S)NCCC1CC[NH+](C[C@H]2COc3ccccc3O2)CC1)c1ccccc1 ZINC000013813687 563009084 /nfs/dbraw/zinc/00/90/84/563009084.db2.gz CDHBLUWCCWHWDE-FQEVSTJZSA-N 1 0 439.581 3.233 1 0 IGAFRO OC[C@@H](c1ccccc1)N1CC[NH+](CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1 ZINC000022939237 563026722 /nfs/dbraw/zinc/02/67/22/563026722.db2.gz KWFSABSQVNXQKZ-VWLOTQADSA-N 1 0 430.556 3.032 1 0 IGAFRO CS(=O)(=O)Nc1cc([C@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccsc2)ccc1O ZINC000026815760 563036740 /nfs/dbraw/zinc/03/67/40/563036740.db2.gz XWSXEKBJKIHRDY-WIYYLYMNSA-N 1 0 432.567 3.432 1 0 IGAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccccc2)ccc1O ZINC000026822051 563036965 /nfs/dbraw/zinc/03/69/65/563036965.db2.gz GTHURDNXWAMVPK-REWPJTCUSA-N 1 0 426.538 3.371 1 0 IGAFRO C[C@@H]([C@@H](O)c1ccc2c(c1)CCC(=O)N2)[NH+]1CCC(O)(c2ccc3c(c2)COCC3)CC1 ZINC000028952092 563069673 /nfs/dbraw/zinc/06/96/73/563069673.db2.gz XYESQXUVTLGLPS-SSOJOUAXSA-N 1 0 436.552 3.050 1 0 IGAFRO O=C(COc1ccc(OCC[NH2+]C[C@H](O)COc2ccccc2)cc1)Nc1ccccc1 ZINC000029465917 563080325 /nfs/dbraw/zinc/08/03/25/563080325.db2.gz CLXQYPDPCUQTLM-NRFANRHFSA-N 1 0 436.508 3.112 1 0 IGAFRO C[NH+]1CCN(c2cc3ccccc3c(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)n2)CC1 ZINC000034298475 563086051 /nfs/dbraw/zinc/08/60/51/563086051.db2.gz KMFOKKGKNMQAAN-UHFFFAOYSA-N 1 0 437.503 3.035 1 0 IGAFRO O=C(C1CCN(c2nc(-c3ccc(Br)cc3)cs2)CC1)N1CC[NH2+]CC1 ZINC000036381432 563093785 /nfs/dbraw/zinc/09/37/85/563093785.db2.gz QKLJLRGZFIWPLI-UHFFFAOYSA-N 1 0 435.391 3.221 3 0 IGAFRO O=S(=O)(Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)C1CCCCC1 ZINC000038152854 563096731 /nfs/dbraw/zinc/09/67/31/563096731.db2.gz DKBGRCOZDURJQJ-NRFANRHFSA-N 1 0 448.585 3.039 1 0 IGAFRO Cc1nnc2n1-c1ccc(NC(=O)C3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc1CC2 ZINC000040423049 563102549 /nfs/dbraw/zinc/10/25/49/563102549.db2.gz WNSKZIDXVZDZOX-UHFFFAOYSA-N 1 0 445.523 3.254 1 0 IGAFRO Cn1c(CN2CC[NH2+]CC2)nc2ccc(NC(=O)COc3ccc(C(F)(F)F)cc3)cc21 ZINC000040568230 563105120 /nfs/dbraw/zinc/10/51/20/563105120.db2.gz FRYATLNPJMUXSZ-UHFFFAOYSA-N 1 0 447.461 3.015 1 0 IGAFRO O=C(Cc1ccccn1)Nc1ccc(CC[NH2+]C[C@H](O)COc2cccc3[nH]ccc32)cc1 ZINC000040877026 563109514 /nfs/dbraw/zinc/10/95/14/563109514.db2.gz CCCJIBQGIOQMQF-QFIPXVFZSA-N 1 0 444.535 3.316 1 0 IGAFRO Cc1cc(C)[n+](NC(=O)c2[nH]c3ccc(S(N)(=O)=O)cc3c2-c2ccccc2C)c(C)c1 ZINC000040880234 563109779 /nfs/dbraw/zinc/10/97/79/563109779.db2.gz DFOLGWDCROPMCI-UHFFFAOYSA-O 1 0 449.556 3.387 1 0 IGAFRO COc1ccc(C(=O)NCc2cccc(NC(=O)CC[C@H]3CCC[NH2+]C3)c2)cc1OC ZINC000045337401 563131569 /nfs/dbraw/zinc/13/15/69/563131569.db2.gz SJBMXOXUSWRUJG-QGZVFWFLSA-N 1 0 425.529 3.352 1 0 IGAFRO COc1ccc(NC(=O)Nc2cccc(C(=O)NCC[C@H]3CCC[NH2+]C3)c2)cc1OC ZINC000049803602 563140092 /nfs/dbraw/zinc/14/00/92/563140092.db2.gz WFABZGIOZISUAJ-MRXNPFEDSA-N 1 0 426.517 3.467 1 0 IGAFRO CC1(C)CC(NC(=O)C(=O)Nc2ccc(-n3cc(-c4ccccc4)nn3)cc2)CC(C)(C)[NH2+]1 ZINC000066258908 563160411 /nfs/dbraw/zinc/16/04/11/563160411.db2.gz JPPWWCLDTGNFAF-UHFFFAOYSA-N 1 0 446.555 3.298 1 0 IGAFRO C(C[NH+]1CCOCCOCCOCCOCCOCC1)CC12CC3CC(CC(C3)C1)C2 ZINC000072106186 563162999 /nfs/dbraw/zinc/16/29/99/563162999.db2.gz VVFPYYKDOGGJSC-UHFFFAOYSA-N 1 0 439.637 3.382 1 0 IGAFRO COc1ccc(C(=O)C2CC[NH+]([C@H]3CN(Cc4ccc(F)cc4)CC[C@@H]3O)CC2)cc1 ZINC000072179836 563166626 /nfs/dbraw/zinc/16/66/26/563166626.db2.gz GGWHRNYEIAGSEC-ZEQRLZLVSA-N 1 0 426.532 3.364 1 0 IGAFRO O=C(Nc1cc(-c2cc3c([nH]2)[C@]2(CC[NH2+]C2)CNC3=O)ccn1)c1ccc2ccccc2c1 ZINC000073240063 563171204 /nfs/dbraw/zinc/17/12/04/563171204.db2.gz OINVDTDMPCVMLA-SANMLTNESA-N 1 0 437.503 3.457 1 0 IGAFRO Cc1nc2ncc(Oc3ccc4c(c3)OCO4)nc2c(=O)n1C[C@H]1CCC[N@@H+](C(C)C)C1 ZINC000073310696 563172229 /nfs/dbraw/zinc/17/22/29/563172229.db2.gz QQXDOYMGTGEQQQ-INIZCTEOSA-N 1 0 437.500 3.136 1 0 IGAFRO COc1ccc([C@@]2(c3cccc(Br)c3)NC(=[NH2+])N3CC(F)(F)CN=C32)cc1 ZINC000073313176 563172354 /nfs/dbraw/zinc/17/23/54/563172354.db2.gz LVXQBMQMTVLGNH-IBGZPJMESA-N 1 0 435.272 3.379 1 0 IGAFRO C[C@H](c1ccc(C=O)cc1)[C@H]1[C@@H]2C=C[C@@H]3N1[C@]3(O)[C@H]2[C@H]1CC[C@H]2C[C@@H](O)C3(CCCC3)[C@@H]2[NH2+]1 ZINC000085547694 291360098 /nfs/dbraw/zinc/36/00/98/291360098.db2.gz GTUHSHPOSBVDFZ-YCWQBSJRSA-N 1 0 448.607 3.222 1 0 biogenic,in-vitro IGAFRO O=C(N[C@H]1C[NH+]2CCC1CC2)c1cc2cccc(-c3ccc(N4CCOCC4=O)cc3)c2o1 ZINC000003928209 562939380 /nfs/dbraw/zinc/93/93/80/562939380.db2.gz PHFOBNOTNYOYKF-QFIPXVFZSA-N 1 0 445.519 3.287 1 0 IGAFRO CCC[C@@](C)(O)[C@H]1C[C@]23C=C[C@]1(OC)[C@@H]1Oc4c5c(ccc4OC)C[C@H]2[N@@H+](C)CC[C@]513 ZINC000006010195 562945797 /nfs/dbraw/zinc/94/57/97/562945797.db2.gz LOOHQOHHYOAWOS-IFABYKJXSA-N 1 0 425.569 3.467 1 0 IGAFRO O=C1c2ccccc2C(=O)N1C[C@H]1C[C@H]1C[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000012356421 562981520 /nfs/dbraw/zinc/98/15/20/562981520.db2.gz UGMOAPLNQIPTAB-DLBZAZTESA-N 1 0 432.549 3.351 1 0 IGAFRO C/C(=C/C(=O)Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1)c1cccc(C(N)=[NH2+])c1 ZINC000013442345 562986488 /nfs/dbraw/zinc/98/64/88/562986488.db2.gz LGNGQSDWPUDDDJ-SQFISAMPSA-N 1 0 434.521 3.327 1 0 IGAFRO [NH3+]CCCCCCNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)NCc1ccccc1 ZINC000013490466 562990278 /nfs/dbraw/zinc/99/02/78/562990278.db2.gz UGXCXESQVHWUAG-QHCPKHFHSA-N 1 0 435.572 3.214 1 0 IGAFRO O=c1[nH]n(CCCC[NH+]2CCN(c3nsc4ccccc43)CC2)c(=O)c2ccccc12 ZINC000013738138 563002770 /nfs/dbraw/zinc/00/27/70/563002770.db2.gz FNQIJCGHUHTWLH-UHFFFAOYSA-N 1 0 435.553 3.314 1 0 IGAFRO O=C1Cc2ccccc2C(=O)N1CCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013738136 563002781 /nfs/dbraw/zinc/00/27/81/563002781.db2.gz GVEWBUJRQFIULE-UHFFFAOYSA-N 1 0 434.565 3.424 1 0 IGAFRO Cc1ccc2c(c1)N(C(=O)N1C[C@@H](C)[NH2+][C@H](C)C1)Cc1c(C(=O)OC(C)(C)C)ncn1-2 ZINC000013796005 563007268 /nfs/dbraw/zinc/00/72/68/563007268.db2.gz VJJWDQAWGHONBZ-HZPDHXFCSA-N 1 0 425.533 3.258 1 0 IGAFRO O=C1N(CCO)CN(c2ccccc2)C12CC[NH+]([C@@H]1CCc3cccc(Cl)c3C1)CC2 ZINC000013806872 563008518 /nfs/dbraw/zinc/00/85/18/563008518.db2.gz WYIKDGQRKDCMOA-OAQYLSRUSA-N 1 0 439.987 3.331 1 0 IGAFRO O=C1CC2(CCCC2)C[C@H](O)N1OCCC[NH+]1CCN(c2nsc3ccccc32)CC1 ZINC000013820864 563010043 /nfs/dbraw/zinc/01/00/43/563010043.db2.gz BDMMVEQEGALIHG-FQEVSTJZSA-N 1 0 444.601 3.241 1 0 IGAFRO COc1cccc2c1CC[C@H]1C[N@@H+](CCN3CCc4cc(OC)c(OC)cc4C3=O)C[C@@H]21 ZINC000013863044 563013202 /nfs/dbraw/zinc/01/32/02/563013202.db2.gz AVJFJYZQNQJPAE-PGRDOPGGSA-N 1 0 436.552 3.373 1 0 IGAFRO CCNC(=O)c1[nH]nc(-c2cc(Cl)c(O)cc2O)c1-c1cccc(C[NH2+]CCOC)c1 ZINC000014974840 563016813 /nfs/dbraw/zinc/01/68/13/563016813.db2.gz GTDZHPNPPFOWPC-UHFFFAOYSA-N 1 0 444.919 3.294 1 0 IGAFRO CCNC(=O)[C@@H]1C[C@@H]([NH2+]C2C3CC4CC(C3)CC2C4)CN1Cc1cccc(OC)c1OC ZINC000020600249 563025126 /nfs/dbraw/zinc/02/51/26/563025126.db2.gz ARYOMYOWNBEUBG-JTIVXFSDSA-N 1 0 441.616 3.197 1 0 IGAFRO O=C([C@H]1CCC[NH2+]1)N1CCC[C@H]1P(=O)(Oc1ccc(O)cc1)Oc1ccc(O)cc1 ZINC000026001457 563028168 /nfs/dbraw/zinc/02/81/68/563028168.db2.gz SWAFRSRTJLTPKZ-WOJBJXKFSA-N 1 0 432.413 3.449 1 0 IGAFRO COc1ccccc1N1CC[NH+](CCc2oc(=O)n(C(C)=O)c2-c2ccc(F)cc2)CC1 ZINC000026295594 563030958 /nfs/dbraw/zinc/03/09/58/563030958.db2.gz IKZYHKSKQYKFKQ-UHFFFAOYSA-N 1 0 439.487 3.281 1 0 IGAFRO CS(=O)(=O)Nc1cc([C@H](O)C[NH2+][C@@H](Cc2ccccc2)c2ccsc2)ccc1O ZINC000026815752 563036687 /nfs/dbraw/zinc/03/66/87/563036687.db2.gz XWSXEKBJKIHRDY-GHTZIAJQSA-N 1 0 432.567 3.432 1 0 IGAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCN2C(=O)Cc3ccccc32)CC1 ZINC000027988150 563048848 /nfs/dbraw/zinc/04/88/48/563048848.db2.gz KMZHNHUUGMCSMN-UHFFFAOYSA-N 1 0 435.568 3.500 1 0 IGAFRO O=C(Nc1ccc(Cl)cc1)NC1CC[NH+](C[C@H](O)[C@H]2COc3ccccc3O2)CC1 ZINC000027994554 563049062 /nfs/dbraw/zinc/04/90/62/563049062.db2.gz OJYCIFGXJFLJFX-GHTZIAJQSA-N 1 0 431.920 3.127 1 0 IGAFRO CN(C(=O)N1CC[C@H](N(C)C(=O)c2ccc(-c3ccc(F)cc3)s2)C1)[C@@H]1CC[N@H+](C)C1 ZINC000028462113 563055154 /nfs/dbraw/zinc/05/51/54/563055154.db2.gz GEZGMQPNQJTYSI-MOPGFXCFSA-N 1 0 444.576 3.456 1 0 IGAFRO COc1ccc2nccc(-n3cc4c(n3)CC[C@H]([NH2+]Cc3ccc5c(c3)OCCO5)C4)c2n1 ZINC000028817427 563064595 /nfs/dbraw/zinc/06/45/95/563064595.db2.gz PUMMDKPFMQVVGY-SFHVURJKSA-N 1 0 443.507 3.242 1 0 IGAFRO COc1ccc(-c2nc3cc4c5c(cccc5C(=O)N(CC[NH+](C)C)C4=O)c3[nH]2)cc1O ZINC000028825864 563066347 /nfs/dbraw/zinc/06/63/47/563066347.db2.gz LVZSCDVPRSLSLZ-UHFFFAOYSA-N 1 0 430.464 3.255 1 0 IGAFRO COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(Cc4ccccc4)CC3)C[N@H+](C)[C@@H]1C2 ZINC000028950424 563069538 /nfs/dbraw/zinc/06/95/38/563069538.db2.gz XKMXJZUDLOFARU-VDKIKQQVSA-N 1 0 433.596 3.075 1 0 IGAFRO O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCN(c2cc[nH+]cc2)CC1 ZINC000029132517 563075786 /nfs/dbraw/zinc/07/57/86/563075786.db2.gz HZGBUMMSROXMIW-UHFFFAOYSA-N 1 0 443.956 3.401 1 0 IGAFRO O=C1CNC(=O)N1CCC[N@@H+]1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1 ZINC000029557880 563082212 /nfs/dbraw/zinc/08/22/12/563082212.db2.gz IQHJJFKDRDMNJP-NQIIRXRSSA-N 1 0 426.467 3.216 1 0 IGAFRO CCOCCn1nc(CC)c2nc(N3CCC(C[NH3+])CC3)nc(Nc3cc(C)ccn3)c21 ZINC000035827590 563090070 /nfs/dbraw/zinc/09/00/70/563090070.db2.gz HYPYDFGYXJFEHS-UHFFFAOYSA-N 1 0 438.580 3.047 1 0 IGAFRO CSc1sc(C(N)=[NH2+])cc1S(=O)(=O)c1cc2nc[nH]c2c(Br)c1 ZINC000036330285 563092868 /nfs/dbraw/zinc/09/28/68/563092868.db2.gz DPIHQSPDLAUFSG-UHFFFAOYSA-N 1 0 431.362 3.226 1 0 IGAFRO O[C@H]1CN(Cc2ccc(Br)cc2)CC[C@H]1[NH+]1CCN(c2ccccc2)CC1 ZINC000040763029 563106380 /nfs/dbraw/zinc/10/63/80/563106380.db2.gz WUDJZGQDYHJRLI-YADHBBJMSA-N 1 0 430.390 3.207 1 0 IGAFRO COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1C[N@@H+]1CC[C@@H](C(N)=O)C1 ZINC000040867026 563108869 /nfs/dbraw/zinc/10/88/69/563108869.db2.gz BORKFJDWZHJYIA-GFCCVEGCSA-N 1 0 429.883 3.482 1 0 IGAFRO O=C(Nc1ccc2cnn(S(=O)(=O)c3cccc4ccccc43)c2c1)[C@H]1CCC[NH2+]C1 ZINC000040937384 563112944 /nfs/dbraw/zinc/11/29/44/563112944.db2.gz NDTCTCKVFXXKQH-SFHVURJKSA-N 1 0 434.521 3.365 1 0 IGAFRO Nc1ncc(-c2ccc(C(=O)NC[C@@H]3CC[NH2+]C3)cc2)nc1Oc1ccc2cc[nH]c2c1 ZINC000045287888 563128564 /nfs/dbraw/zinc/12/85/64/563128564.db2.gz UIQYGXADJQWKAB-OAHLLOKOSA-N 1 0 428.496 3.339 1 0 IGAFRO CC(=O)Nc1ccc(CN2CC[C@]2(C)C(=O)NC2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000061902641 563147861 /nfs/dbraw/zinc/14/78/61/563147861.db2.gz RMSXJJFQQTXLEZ-AREMUKBSSA-N 1 0 434.584 3.390 3 0 IGAFRO C[C@H]1CC(=O)c2c(N3CC[NH2+]CC3)cccc2N1S(=O)(=O)c1ccc2ccccc2c1 ZINC000066058865 563156853 /nfs/dbraw/zinc/15/68/53/563156853.db2.gz GRRMTRMNWWFPBH-KRWDZBQOSA-N 1 0 435.549 3.420 1 0 IGAFRO CC(C)[C@]1(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)C2CCCCC2)CC[C@@H]([NH2+]C2CCOCC2)C1 ZINC000066113347 563159174 /nfs/dbraw/zinc/15/91/74/563159174.db2.gz KJYHHRFBLQZWQR-KSZLKVKMSA-N 1 0 445.648 3.342 1 0 IGAFRO O=C(Cc1ccc(Cl)cc1)N[C@H](Cc1ccc(Cl)cc1)C(=O)NC1CC[NH2+]CC1 ZINC000072176369 563165688 /nfs/dbraw/zinc/16/56/88/563165688.db2.gz WFASZPBKHLDUHV-HXUWFJFHSA-N 1 0 434.367 3.132 1 0 IGAFRO CC(C)CCNC(=O)[C@@H]1C[NH2+]C[C@H](CN2CC(=O)N(c3ccccc3Cl)CC2(C)C)C1 ZINC000095563276 563182823 /nfs/dbraw/zinc/18/28/23/563182823.db2.gz XGYKQWJDBJCEAW-MOPGFXCFSA-N 1 0 449.039 3.155 1 0 in-vitro IGAFRO CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@H]1CC(C)(C)Cc2nn(CC(C)C)cc21 ZINC000095576770 563186080 /nfs/dbraw/zinc/18/60/80/563186080.db2.gz PISWYTCLVHPEEE-WPFOTENUSA-N 1 0 426.605 3.251 1 0 IGAFRO C[NH+]1CCN(c2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc3n2)CC1 ZINC000095577746 563186461 /nfs/dbraw/zinc/18/64/61/563186461.db2.gz HFPUIOYUZROFHG-UHFFFAOYSA-N 1 0 437.503 3.035 1 0 IGAFRO CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@H]2CC[C@@H]3[N@@H+]2C)cc1 ZINC000095589446 563189721 /nfs/dbraw/zinc/18/97/21/563189721.db2.gz AQODXCHGIFZIIO-CVAIRZPRSA-N 1 0 436.560 3.202 1 0 IGAFRO O=C(C[C@H]1CC[C@@H]2[C@H](COC[C@@H](O)C[N@H+]2Cc2cccc(F)c2)O1)NCC1CCCCC1 ZINC000095600226 563192589 /nfs/dbraw/zinc/19/25/89/563192589.db2.gz LWYACWLHCWNNJE-KEZOAJOQSA-N 1 0 448.579 3.022 3 0 IGAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+][C@H]1CCOc2ccc(OC(C)C)cc21 ZINC000096282233 563197110 /nfs/dbraw/zinc/19/71/10/563197110.db2.gz USVZZTXBOZNNSA-RJGXRXQPSA-N 1 0 448.510 3.274 1 0 IGAFRO Cc1cc(OC[C@@H]2CCCN(C(N)=[NH2+])C2)cc(OS(=O)(=O)c2ccccc2Cl)c1 ZINC000003951546 562939878 /nfs/dbraw/zinc/93/98/78/562939878.db2.gz QKGIPJKYFKQJFD-OAHLLOKOSA-N 1 0 437.949 3.400 1 0 IGAFRO O=C(NC[C@@H]1CCCO1)[C@@H]1CCC[N@H+](Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000004035267 562941077 /nfs/dbraw/zinc/94/10/77/562941077.db2.gz LOROWHOBQMIPAH-OFNKIYASSA-N 1 0 433.556 3.170 3 0 IGAFRO CC[NH+](CC)CCNC(=O)c1nn(-c2ccc(C)cc2)c(=O)c2c1c1ccccc1n2C ZINC000004056373 562941292 /nfs/dbraw/zinc/94/12/92/562941292.db2.gz JFHSLPJNZZHELF-UHFFFAOYSA-N 1 0 431.540 3.257 3 0 IGAFRO Cc1oc(-c2ccccc2C)nc1C[N@@H+]1CCC[C@H](C(=O)NCCCN2CCOCC2)C1 ZINC000004100899 562941789 /nfs/dbraw/zinc/94/17/89/562941789.db2.gz SITTZQIIZMJXSK-NRFANRHFSA-N 1 0 440.588 3.009 3 0 IGAFRO Cn1c(C(=O)NCCC[N@@H+]2CCc3ccccc3C2)cc2c1c1ccccc1n(C)c2=O ZINC000008671721 562960903 /nfs/dbraw/zinc/96/09/03/562960903.db2.gz UYMYNDOCDSOBQV-UHFFFAOYSA-N 1 0 428.536 3.208 3 0 IGAFRO NC(=[NH2+])c1ccc(F)c(/C=C\C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1 ZINC000013442337 562986491 /nfs/dbraw/zinc/98/64/91/562986491.db2.gz FSCRHLJSUDUJRK-WQLSENKSSA-N 1 0 438.484 3.076 1 0 IGAFRO COC(=O)[C@H](Cc1cccc(C(N)=[NH2+])c1)[C@@H](C)NC(=O)c1ccc(-c2cccnc2)cc1 ZINC000013443054 562986576 /nfs/dbraw/zinc/98/65/76/562986576.db2.gz JZCHSDMDWRLIOG-OPAMFIHVSA-N 1 0 430.508 3.183 1 0 IGAFRO Oc1ccc2c3c1O[C@H]1c4ncc(-n5cccc5)cc4C[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000013487527 562989414 /nfs/dbraw/zinc/98/94/14/562989414.db2.gz AQPCHMHRVHPFAE-NVSKSXHLSA-N 1 0 441.531 3.277 1 0 IGAFRO COc1ccccc1N1CC[NH+](CCCCNC(=O)c2ccc(-n3ccnc3)cc2)CC1 ZINC000013679123 563000819 /nfs/dbraw/zinc/00/08/19/563000819.db2.gz NTASTGHPPLINPW-UHFFFAOYSA-N 1 0 433.556 3.213 1 0 in-vitro IGAFRO CCC[N@H+](CCCNS(=O)(=O)c1ccc(C)cc1)[C@@H]1COc2cccc(OC)c2C1 ZINC000013737103 563002422 /nfs/dbraw/zinc/00/24/22/563002422.db2.gz AQJAKCNEOWYUTG-IBGZPJMESA-N 1 0 432.586 3.388 1 0 IGAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](c2ccccc2)c2cccnc2)CC1 ZINC000013766209 563005718 /nfs/dbraw/zinc/00/57/18/563005718.db2.gz RSQVIWGRLAYAKO-NXZXNMDISA-N 1 0 434.584 3.228 1 0 IGAFRO C[C@@H]1CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccccc32)C[C@H](C)[N@H+]1C ZINC000013795928 563007287 /nfs/dbraw/zinc/00/72/87/563007287.db2.gz HMHDJXDCRLVTJQ-IYBDPMFKSA-N 1 0 425.533 3.292 1 0 IGAFRO CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCC[NH+]4CCOCC4)ccc3N(C)[C@@H]12 ZINC000026179389 563029521 /nfs/dbraw/zinc/02/95/21/563029521.db2.gz OAZAZSVSTJITEI-VWNXMTODSA-N 1 0 430.593 3.037 1 0 IGAFRO Nc1cccc(C[NH+]2CCC(NC(=O)[C@](O)(c3ccccc3)[C@@H]3CCC(F)(F)C3)CC2)n1 ZINC000026268376 563030357 /nfs/dbraw/zinc/03/03/57/563030357.db2.gz HQRSMNLSFMUJPL-KOSHJBKYSA-N 1 0 444.526 3.068 1 0 IGAFRO NC(=[NH2+])c1ccc2[nH]c(-c3cc(CC(=O)[O-])cc(-c4cccc(C(N)=[NH2+])c4)c3O)cc2c1 ZINC000026377742 563031188 /nfs/dbraw/zinc/03/11/88/563031188.db2.gz XDFRAPJPJBIELU-UHFFFAOYSA-N 1 0 427.464 3.403 1 0 IGAFRO C[NH+](C)Cc1ccc(/C=C/c2ncccc2C(=O)N[C@@H](Cc2ccccc2)C(N)=O)cc1 ZINC000026467169 563031987 /nfs/dbraw/zinc/03/19/87/563031987.db2.gz OXQKFIHVHFGYRB-ZXYASIKESA-N 1 0 428.536 3.140 1 0 IGAFRO CC(=O)SC[C@H](Cc1ccccc1)C(=O)NCC(=O)SC[C@@H]([NH3+])Cc1ccccc1 ZINC000026502526 563032794 /nfs/dbraw/zinc/03/27/94/563032794.db2.gz KHJOQEAFEBRPHD-SFTDATJTSA-N 1 0 444.622 3.071 1 0 IGAFRO Cc1cc(OCC2CCN(C(N)=[NH2+])CC2)cc(OS(=O)(=O)c2cccc(Cl)c2)c1 ZINC000027900476 563048381 /nfs/dbraw/zinc/04/83/81/563048381.db2.gz XPTQCJFKTRWHNA-UHFFFAOYSA-N 1 0 437.949 3.400 1 0 IGAFRO CCC(=O)N(c1ccccc1)C1(COC)CC[NH+](CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000027988002 563048900 /nfs/dbraw/zinc/04/89/00/563048900.db2.gz XRUWVGMEGYVABH-UHFFFAOYSA-N 1 0 449.551 3.207 1 0 IGAFRO Cn1nnnc1-c1cccc(NC(=O)NCCC[N@@H+]2CCC[C@H](c3ccc(F)cc3)C2)c1 ZINC000028332692 563052568 /nfs/dbraw/zinc/05/25/68/563052568.db2.gz ZSIXZKCCHQEIRD-IBGZPJMESA-N 1 0 437.523 3.407 1 0 IGAFRO O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2C[C@H]3C[NH2+]C[C@@H](C2)O3)ccc1Cl ZINC000028826010 563066319 /nfs/dbraw/zinc/06/63/19/563066319.db2.gz YVDKBJBYBPODBK-BHQREXMESA-N 1 0 444.019 3.459 1 0 IGAFRO [NH3+]CCOCc1ccn2ncnc(Nc3ccc4c(cnn4Cc4cccc(F)c4)c3)c12 ZINC000028901051 563069088 /nfs/dbraw/zinc/06/90/88/563069088.db2.gz JFPGALAHAHQULC-UHFFFAOYSA-N 1 0 431.475 3.485 1 0 IGAFRO O=S(=O)(NCCC[NH+]1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1F ZINC000029125462 563074317 /nfs/dbraw/zinc/07/43/17/563074317.db2.gz ZNLRVBNIGQIAKD-UHFFFAOYSA-N 1 0 426.941 3.131 1 0 IGAFRO CCc1ccc(C[N@@H+]2CC[C@@H](NC(=O)CNC(=O)c3cccc(C(F)(F)F)c3)C2)cc1 ZINC000029125651 563074487 /nfs/dbraw/zinc/07/44/87/563074487.db2.gz IMLMPHATYCBIFL-HXUWFJFHSA-N 1 0 433.474 3.388 1 0 IGAFRO COc1ccc(CC[N@H+](C)CCCN2CCc3cc(OC)c(OC)cc3C2=O)cc1OC ZINC000029319040 563077722 /nfs/dbraw/zinc/07/77/22/563077722.db2.gz JMBHTDWNBUZRFI-UHFFFAOYSA-N 1 0 442.556 3.284 1 0 IGAFRO COc1cccc2c1[C@@H]1CC[N@H+](CCCCN3C(=O)c4ccccc4S3(=O)=O)C[C@@H]1C2 ZINC000036187741 563091841 /nfs/dbraw/zinc/09/18/41/563091841.db2.gz DDRLEZIXSWVAIO-RBUKOAKNSA-N 1 0 440.565 3.282 1 0 IGAFRO CC(C)(C)NC(=O)c1ccccc1CC[C@@H](O)C[N@H+]1CCCC[C@H]1C(=O)NC(C)(C)C ZINC000039013200 563098698 /nfs/dbraw/zinc/09/86/98/563098698.db2.gz NLIMJYNLARWQCI-CTNGQTDRSA-N 1 0 431.621 3.278 1 0 IGAFRO C[NH+]1CCN(c2cnc3cc(C(F)(F)F)cc(NCc4cccc(C(N)=O)c4)c3n2)CC1 ZINC000040873511 563109172 /nfs/dbraw/zinc/10/91/72/563109172.db2.gz JBNUKLBDKPICFH-UHFFFAOYSA-N 1 0 444.461 3.111 1 0 IGAFRO Cc1nn2cc(-c3ccc(OCCN4CC[NH+](C)CC4)cc3)cnc2c1-c1ccncc1 ZINC000040895599 563110373 /nfs/dbraw/zinc/11/03/73/563110373.db2.gz WFTVDXJIEHPAFM-UHFFFAOYSA-N 1 0 428.540 3.393 1 0 IGAFRO NC(=[NH2+])SCCCN1C(=O)C2=C(C1=O)N1c3ccccc3C[C@@H]1c1cccc3ccn2c31 ZINC000040913557 563111082 /nfs/dbraw/zinc/11/10/82/563111082.db2.gz XAOYRTHHGGFHKY-GOSISDBHSA-N 1 0 443.532 3.313 1 0 IGAFRO O=S(=O)(c1ccccc1Br)n1ccc2c1cccc2CN1CC[NH2+]CC1 ZINC000043196744 563119240 /nfs/dbraw/zinc/11/92/40/563119240.db2.gz KZPBHYJYXRXJHV-UHFFFAOYSA-N 1 0 434.359 3.046 1 0 IGAFRO Cc1cc(Oc2ccc(-n3ccnc3)cc2)nc(N2CCN(CCC[NH+]3CCCC3)CC2)n1 ZINC000045202291 563124865 /nfs/dbraw/zinc/12/48/65/563124865.db2.gz ZVRVXKHNQUPREY-UHFFFAOYSA-N 1 0 447.587 3.371 1 0 IGAFRO [NH3+][C@@H](CC(=O)N1CCC[C@H]1c1nc(-c2ccccn2)no1)Cc1cc(F)c(F)cc1F ZINC000045317244 563129969 /nfs/dbraw/zinc/12/99/69/563129969.db2.gz AQFAIYNCQTYWSQ-ACJLOTCBSA-N 1 0 431.418 3.173 1 0 IGAFRO COc1cc(N)c(Cl)cc1C(=O)OCC[NH+]1CCC(NC(=O)c2ccsc2)CC1 ZINC000045505787 563134825 /nfs/dbraw/zinc/13/48/25/563134825.db2.gz LQHWKJSTNYOMIK-UHFFFAOYSA-N 1 0 437.949 3.044 1 0 IGAFRO COc1ccc(NC(=O)Nc2cccc(C(=O)NCC[C@@H]3CCC[NH2+]C3)c2)cc1OC ZINC000049803601 563140141 /nfs/dbraw/zinc/14/01/41/563140141.db2.gz WFABZGIOZISUAJ-INIZCTEOSA-N 1 0 426.517 3.467 1 0 IGAFRO [NH3+][C@H](Cc1ccc(Cl)cc1)c1csc(Nc2ccc(C(=O)NCCCO)cn2)n1 ZINC000061897174 563147496 /nfs/dbraw/zinc/14/74/96/563147496.db2.gz JDYOLVKNWUTOMH-MRXNPFEDSA-N 1 0 431.949 3.290 3 0 IGAFRO C[C@H](O)[C@@H]1C(=O)N2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1[N@H+](C)Cc1ccc2c(c1)OCO2 ZINC000061924218 563149655 /nfs/dbraw/zinc/14/96/55/563149655.db2.gz CFNBSJDMYAEBMY-HOOUFKQNSA-N 1 0 447.535 3.224 3 0 IGAFRO c1nc2c(ncnc2OCc2ccccc2)n1CCC[NH+]1CCN(c2ccccn2)CC1 ZINC000061935978 563150837 /nfs/dbraw/zinc/15/08/37/563150837.db2.gz HZIANPGDCXSQNV-UHFFFAOYSA-N 1 0 429.528 3.013 3 0 IGAFRO C[NH+](C)CC(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1 ZINC000063539726 563152344 /nfs/dbraw/zinc/15/23/44/563152344.db2.gz SLKCVFPEQGHNSI-UHFFFAOYSA-N 1 0 427.940 3.074 1 0 IGAFRO CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)C[NH2+]C1(c2cccc([C@H]3CCOC3)c2)CC1 ZINC000064512740 563154128 /nfs/dbraw/zinc/15/41/28/563154128.db2.gz IROUFPLAOXNCIN-WDJPJFJCSA-N 1 0 444.522 3.156 1 0 IGAFRO COCC[NH2+]Cc1c(C(=O)N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1 ZINC000071318906 563162152 /nfs/dbraw/zinc/16/21/52/563162152.db2.gz DUXQPFCZLYOGJW-CVEARBPZSA-N 1 0 441.450 3.130 1 0 IGAFRO C[NH+]1CCN(C2(CNC(=O)c3ccccc3OC(F)(F)F)Cc3ccccc3C2)CC1 ZINC000072180249 563166867 /nfs/dbraw/zinc/16/68/67/563166867.db2.gz WFIKFGQDEGFKJU-UHFFFAOYSA-N 1 0 433.474 3.100 1 0 IGAFRO CC(C)(C)OC(=O)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)[N@H+](CC2CC2)CC[C@]314 ZINC000072180965 563167028 /nfs/dbraw/zinc/16/70/28/563167028.db2.gz LQUWMENAOKUEHB-UQRMEHQUSA-N 1 0 441.524 3.134 1 0 IGAFRO Cc1ccc(C(=O)Nc2cc(-c3cc4c([nH]3)C3(CC[NH2+]CC3)CNC4=O)ccn2)cc1C ZINC000073223475 563170911 /nfs/dbraw/zinc/17/09/11/563170911.db2.gz JLSAYGNBEXSZKV-UHFFFAOYSA-N 1 0 429.524 3.310 1 0 IGAFRO C[NH+](C)C[C@@H](OC(=O)N1Cc2c(NC(=O)[C@@H]3CCCO3)n[nH]c2C1(C)C)c1ccccc1 ZINC000084706088 563176883 /nfs/dbraw/zinc/17/68/83/563176883.db2.gz FDPSERWZLVMCNT-ZWKOTPCHSA-N 1 0 441.532 3.017 1 0 IGAFRO [NH3+][C@@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(F)c1 ZINC000088260984 563180271 /nfs/dbraw/zinc/18/02/71/563180271.db2.gz BVNAPVIOPJPIJW-XZOQPEGZSA-N 1 0 432.561 3.134 1 0 IGAFRO O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)[NH2+]CCC1CCOCC1 ZINC000095555757 563181403 /nfs/dbraw/zinc/18/14/03/563181403.db2.gz FGYBNLZPMWKPLW-QHCPKHFHSA-N 1 0 446.551 3.393 1 0 IGAFRO OC1(C[NH+]2CCC(COc3noc4cccc(OC5CCOCC5)c43)CC2)CCOCC1 ZINC000095572147 563184789 /nfs/dbraw/zinc/18/47/89/563184789.db2.gz FXBISPPYROAIHZ-UHFFFAOYSA-N 1 0 446.544 3.018 1 0 IGAFRO CC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH2+][C@@H]1CC(C)(C)Cc2nn(CC(C)C)cc21 ZINC000095576187 563185943 /nfs/dbraw/zinc/18/59/43/563185943.db2.gz PISWYTCLVHPEEE-WMTXJRDZSA-N 1 0 426.605 3.251 1 0 IGAFRO C[C@H]1CN(Cc2ccc(N(C)C(=O)c3ccc(N4CCC(F)CC4)nc3)cc2)CC[NH2+]1 ZINC000095598504 563192173 /nfs/dbraw/zinc/19/21/73/563192173.db2.gz NYQIBDUGUASXTF-SFHVURJKSA-N 1 0 425.552 3.090 1 0 IGAFRO COc1ccccc1N1CC[NH+](CCCCOc2ccc3c(CO)cc(=O)oc3c2)CC1 ZINC000096929507 563198634 /nfs/dbraw/zinc/19/86/34/563198634.db2.gz XNXXRSKVPRVXAO-UHFFFAOYSA-N 1 0 438.524 3.275 1 0 IGAFRO O=C(NC[C@@H]1CCCO1)[C@H]1CCC[N@H+](Cc2cnn(-c3ccccc3)c2-n2cccc2)C1 ZINC000004035266 562941086 /nfs/dbraw/zinc/94/10/86/562941086.db2.gz LOROWHOBQMIPAH-REWPJTCUSA-N 1 0 433.556 3.170 3 0 IGAFRO COc1ccc2c(c1)CCc1cnc(-n3ncc(C(=O)NCC(C)(C)C[NH+](C)C)c3C)nc1-2 ZINC000011839566 562979538 /nfs/dbraw/zinc/97/95/38/562979538.db2.gz LYYLKVGYOKHSHK-UHFFFAOYSA-N 1 0 448.571 3.063 1 0 IGAFRO COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+]C(C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013473817 562988515 /nfs/dbraw/zinc/98/85/15/562988515.db2.gz REPLSEVTRZYFNZ-QWIYEXKTSA-N 1 0 441.480 3.112 1 0 IGAFRO [NH3+]C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccc(O)cc2)c2ccccc2)CC1 ZINC000013555109 562993012 /nfs/dbraw/zinc/99/30/12/562993012.db2.gz RCFGLLJZALOABB-ZGSFMGIESA-N 1 0 449.595 3.343 1 0 IGAFRO COc1cc2c(cc1OC)C(=O)N([C@@H]1CCC[N@H+](CCCOc3ccc(O)cc3)C1)CC2 ZINC000013558948 562993698 /nfs/dbraw/zinc/99/36/98/562993698.db2.gz NXFMRYWPEDWXSN-LJQANCHMSA-N 1 0 440.540 3.341 1 0 IGAFRO COc1ccc([C@H]2Sc3cc(OC)ccc3N(CC[NH+](C)C)C(=O)[C@@H]2OC(C)=O)cc1 ZINC000013650822 562999086 /nfs/dbraw/zinc/99/90/86/562999086.db2.gz JPKGOUAUMXYVOE-FGZHOGPDSA-N 1 0 444.553 3.377 1 0 IGAFRO O=C([C@@H]1CCC[NH2+]1)N1CCC[C@H]1P(=O)(Oc1ccc(O)cc1)Oc1ccc(O)cc1 ZINC000013795498 563007270 /nfs/dbraw/zinc/00/72/70/563007270.db2.gz SWAFRSRTJLTPKZ-VQTJNVASSA-N 1 0 432.413 3.449 1 0 IGAFRO O=C(NC(=S)NCCC1CC[NH+](C[C@@H]2COc3ccccc3O2)CC1)c1ccccc1 ZINC000013813682 563009151 /nfs/dbraw/zinc/00/91/51/563009151.db2.gz CDHBLUWCCWHWDE-HXUWFJFHSA-N 1 0 439.581 3.233 1 0 IGAFRO C[NH+](C)CCc1c[nH]c2ccc(-c3nc(Cc4ccc(NS(C)(=O)=O)cc4)no3)cc12 ZINC000013827479 563010695 /nfs/dbraw/zinc/01/06/95/563010695.db2.gz DXMSFKTUXGYHFG-UHFFFAOYSA-N 1 0 439.541 3.284 1 0 IGAFRO O[C@H](C[NH2+]Cc1ccccc1OCCN1CCOCC1)c1cc(Br)cs1 ZINC000014966873 563016384 /nfs/dbraw/zinc/01/63/84/563016384.db2.gz LNYWDHPWDZWQMF-QGZVFWFLSA-N 1 0 441.391 3.045 1 0 IGAFRO COc1cc2c(cc1OC)C1=[NH+]O[C@@H](CN3CCN(C/C=C/c4ccccc4)CC3)[C@@H]1CN2 ZINC000022933253 563026285 /nfs/dbraw/zinc/02/62/85/563026285.db2.gz XWFFXPGAYIJUAN-ZPWQMVEJSA-N 1 0 448.567 3.179 1 0 IGAFRO O[C@@H](Cn1cnc2cccnc21)C[NH+]1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000026576795 563033752 /nfs/dbraw/zinc/03/37/52/563033752.db2.gz ZXRPJVVCWLHEHE-HSZRJFAPSA-N 1 0 427.552 3.199 1 0 IGAFRO CS(=O)(=O)Nc1cc([C@@H](O)C[NH2+][C@H](Cc2ccccc2)c2ccccc2)ccc1O ZINC000026822061 563036951 /nfs/dbraw/zinc/03/69/51/563036951.db2.gz GTHURDNXWAMVPK-OFNKIYASSA-N 1 0 426.538 3.371 1 0 IGAFRO C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O)CC[C@@]43C)[C@@]1(O)CC[C@@H]2CC=CN=NC1=[NH+]CCN1 ZINC000027102533 563039695 /nfs/dbraw/zinc/03/96/95/563039695.db2.gz SKHBZFUMZJNFKB-ZTUCLRHFSA-N 1 0 428.621 3.212 1 0 IGAFRO O=C(NC(=O)c1ccccc1)NC1CC[NH+](C[C@@H](O)COc2cccc3ccccc32)CC1 ZINC000027984772 563048764 /nfs/dbraw/zinc/04/87/64/563048764.db2.gz LNMPKBHKNNBCSM-JOCHJYFZSA-N 1 0 447.535 3.184 1 0 IGAFRO O=C(NC1CC[NH+](Cc2ccc3c(c2)OCO3)CC1)c1ccccc1NCc1c[nH]cn1 ZINC000028526894 563056970 /nfs/dbraw/zinc/05/69/70/563056970.db2.gz ZQLPWMOMHXDEQE-UHFFFAOYSA-N 1 0 433.512 3.145 1 0 IGAFRO O=C(C1CC[NH2+]CC1)N1CCN(c2nccc(NCc3ccc(Cl)cc3Cl)n2)CC1 ZINC000028563103 563057639 /nfs/dbraw/zinc/05/76/39/563057639.db2.gz GAMCTANLWVDZCA-UHFFFAOYSA-N 1 0 449.386 3.044 1 0 IGAFRO C[C@H]1CN(C(=O)C[C@H]([NH3+])Cc2cc(F)c(F)cc2F)[C@@H](C)c2nnc(C(F)(F)F)n21 ZINC000028967412 563071079 /nfs/dbraw/zinc/07/10/79/563071079.db2.gz VDLQLESOGPTTOL-ATZCPNFKSA-N 1 0 435.372 3.139 1 0 IGAFRO COc1ccc(C[N@H+](C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029316438 563077592 /nfs/dbraw/zinc/07/75/92/563077592.db2.gz XNCSVXNIGQSWNE-UHFFFAOYSA-N 1 0 442.556 3.170 1 0 IGAFRO O=c1ccc(-n2ccnc2)nn1CCCC[NH+]1CCN(c2cccc(C(F)(F)F)c2)CC1 ZINC000040423860 563102757 /nfs/dbraw/zinc/10/27/57/563102757.db2.gz AQFHIZYLJBPOKQ-UHFFFAOYSA-N 1 0 446.477 3.050 1 0 in-vitro IGAFRO CC[NH+](CC)CCNC(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1 ZINC000040972412 563114966 /nfs/dbraw/zinc/11/49/66/563114966.db2.gz ZJCKMANGHDJUQT-UHFFFAOYSA-N 1 0 430.516 3.002 1 0 IGAFRO O=C(Cc1cccs1)Nc1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1 ZINC000042964163 563116273 /nfs/dbraw/zinc/11/62/73/563116273.db2.gz MUQJGEYBBHCTJB-FQEVSTJZSA-N 1 0 426.538 3.207 1 0 IGAFRO Cc1cc(NC(=O)NCC[NH+]2CCC(NC(=O)c3ccc(F)cc3)CC2)c2ccccc2n1 ZINC000045167878 563122472 /nfs/dbraw/zinc/12/24/72/563122472.db2.gz IJVNRDKJYFPYLK-UHFFFAOYSA-N 1 0 449.530 3.120 1 0 IGAFRO COc1ccc2nccc([C@@H](O)C[NH+]3CCC(NC(=O)c4cc5cccnc5[nH]4)CC3)c2c1 ZINC000045227522 563125609 /nfs/dbraw/zinc/12/56/09/563125609.db2.gz MQTZSGPTFQRLRW-QHCPKHFHSA-N 1 0 445.523 3.048 1 0 IGAFRO COc1ccc(CC(=O)Nc2cccc(C(=O)NCC[C@H]3CCC[NH2+]C3)c2)cc1OC ZINC000045354485 563132536 /nfs/dbraw/zinc/13/25/36/563132536.db2.gz ZSSXFZUQZVZFTR-QGZVFWFLSA-N 1 0 425.529 3.005 1 0 IGAFRO O=C(c1cc(Cc2c[nH]c(=O)c3c(Cl)c(Cl)cn32)ccc1F)N1CCC[NH2+]CC1 ZINC000045367806 563133153 /nfs/dbraw/zinc/13/31/53/563133153.db2.gz TYEHQEPKWMCWLN-UHFFFAOYSA-N 1 0 437.302 3.100 1 0 IGAFRO Cc1nc2nc(C(=O)Nc3ccnn3C)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058575178 563144754 /nfs/dbraw/zinc/14/47/54/563144754.db2.gz ZSANYRQZXIRJRH-UHFFFAOYSA-N 1 0 430.299 3.456 1 0 IGAFRO Cc1nc2nc(C(=O)NC3CCOCC3)cn2c(-c2ccc(Cl)cc2Cl)c1C[NH3+] ZINC000058590793 563145410 /nfs/dbraw/zinc/14/54/10/563145410.db2.gz MKQAIAUZISXSET-UHFFFAOYSA-N 1 0 434.327 3.379 1 0 IGAFRO O=S(=O)(NC[C@H](NC12CCC(CC1)C[NH2+]C2)c1ccccc1)c1ccc(Cl)cc1 ZINC000064277721 563152566 /nfs/dbraw/zinc/15/25/66/563152566.db2.gz MRZOLFKPZOCHHE-LPBNZCGVSA-N 1 0 434.005 3.481 1 0 IGAFRO O=C(NCC[NH+]1CCC2(CC1)C(=O)NCN2c1ccc(F)cc1)c1ccc2ccccc2c1 ZINC000064436854 563153009 /nfs/dbraw/zinc/15/30/09/563153009.db2.gz UTIXVFOLPPYJOB-UHFFFAOYSA-N 1 0 446.526 3.137 1 0 IGAFRO [NH3+][C@@H](CC(=O)N1CCn2nnc(-c3ccc(Cl)cc3)c2C1)Cc1cc(F)c(F)cc1F ZINC000066065962 563157015 /nfs/dbraw/zinc/15/70/15/563157015.db2.gz PXOQQYCEDTXUAA-OAHLLOKOSA-N 1 0 449.864 3.318 1 0 IGAFRO CC1(C)C(=O)NC(=O)N1C[C@H]([NH3+])COc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1 ZINC000066166259 563159748 /nfs/dbraw/zinc/15/97/48/563159748.db2.gz JHJGUSCPZQFRBZ-HNNXBMFYSA-N 1 0 437.418 3.289 1 0 IGAFRO CC[NH+]1CCN(C[C@@H](O)COc2ccc(F)cc2C(=O)CCc2ccc(F)cc2)CC1 ZINC000073161241 563169490 /nfs/dbraw/zinc/16/94/90/563169490.db2.gz FPRBKWVBYRWHMW-OAQYLSRUSA-N 1 0 432.511 3.158 1 0 IGAFRO CC(=O)NCCc1ccccc1-c1cc([C@H]2C[NH2+]CC[C@]2(O)c2ccc(F)c(F)c2)no1 ZINC000084616306 563174369 /nfs/dbraw/zinc/17/43/69/563174369.db2.gz PNONWZINZRBQGI-DVECYGJZSA-N 1 0 441.478 3.263 1 0 IGAFRO Cc1nc(N2CC[NH+](C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3)cc12 ZINC000084635295 563174764 /nfs/dbraw/zinc/17/47/64/563174764.db2.gz WSQRHGLVKRDKCU-UHFFFAOYSA-N 1 0 425.920 3.361 1 0 IGAFRO [NH3+][C@H]1CCc2ccc(OCCNS(=O)(=O)CC3CC3)cc2[C@@H]1Cc1cccc(F)c1 ZINC000088260982 563180329 /nfs/dbraw/zinc/18/03/29/563180329.db2.gz BVNAPVIOPJPIJW-GOTSBHOMSA-N 1 0 432.561 3.134 1 0 IGAFRO COc1ccc(/C=C/C(=O)N[C@@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5[C@@]3(CC[N@@H+]4C)[C@H]2O6)cc1 ZINC000096932836 563199000 /nfs/dbraw/zinc/19/90/00/563199000.db2.gz STRYOGIFBUYJDA-FIHBIKDHSA-N 1 0 444.531 3.044 1 0 IGAFRO CN(C)c1ccc(Oc2cc(O)cc(O)c2-c2cc(C(=O)NC3CC[NH2+]CC3)no2)cc1 ZINC000096939422 563200101 /nfs/dbraw/zinc/20/01/01/563200101.db2.gz FGVPLVLSVXCQNT-UHFFFAOYSA-N 1 0 438.484 3.093 1 0 IGAFRO