smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1cc2cc(CCc3cc4c(o3)C(=O)c3c(O)c(OC)cc(OC)c3C4=O)c(O)c(O)c2c(=O)o1 ZINC000002020125 561680500 /nfs/dbraw/zinc/68/05/00/561680500.db2.gz LQNGOIZVRFNQLO-UHFFFAOYSA-N 0 0 536.445 2.867 1 10 in-vitro KFCFRN COC(=O)[C@@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Br)cc1 ZINC000003842837 561683977 /nfs/dbraw/zinc/68/39/77/561683977.db2.gz CZBHANBNVRCPMC-LASSIKOPSA-N 0 0 587.324 2.929 1 10 KFCFRN N=C(N)NS(=O)(=O)c1ccc([N-][NH+]=c2c3ccccc3[nH]c3c(C(=O)Nc4ccc(S(N)(=O)=O)cc4)cccc32)cc1 ZINC000005538263 561696222 /nfs/dbraw/zinc/69/62/22/561696222.db2.gz SMJMGMGHNLLSHD-UHFFFAOYSA-N 0 0 604.674 2.898 1 10 KFCFRN N=C(N)NS(=O)(=O)c1ccc(NC(=O)c2cccc3c2[nH]c2ccccc2c3=[NH+][N-]c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000005538271 561696242 /nfs/dbraw/zinc/69/62/42/561696242.db2.gz DETPERXTKQOXAT-UHFFFAOYSA-N 0 0 604.674 2.898 1 10 KFCFRN NS(=O)(=O)c1ccc(Nc2c3ccccc3nc3c(C(=O)N4CCN(CCO)CC4)cccc32)cc1 ZINC000005732675 561697902 /nfs/dbraw/zinc/69/79/02/561697902.db2.gz BTUADNZMKNSILJ-UHFFFAOYSA-N 0 0 505.600 2.529 1 10 KFCFRN COCCOCCOCCOc1cccc2c1C(=O)c1cccc(OCCOCCOCCOC)c1C2=O ZINC000005883136 561699828 /nfs/dbraw/zinc/69/98/28/561699828.db2.gz XSSSVSGXGLTANV-UHFFFAOYSA-N 0 0 532.586 2.579 1 10 KFCFRN COC(=O)[C@H](C)N[P@@](=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Br)cc1 ZINC000014113818 561736749 /nfs/dbraw/zinc/73/67/49/561736749.db2.gz CZBHANBNVRCPMC-XWFAUNGPSA-N 0 0 587.324 2.929 1 10 KFCFRN COC(=O)[C@@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Br)cc1 ZINC000014113823 561736685 /nfs/dbraw/zinc/73/66/85/561736685.db2.gz CZBHANBNVRCPMC-FQWSATIFSA-N 0 0 587.324 2.929 1 10 KFCFRN COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccc(Br)cc1 ZINC000014113828 561736666 /nfs/dbraw/zinc/73/66/66/561736666.db2.gz CZBHANBNVRCPMC-VQWYAOGZSA-N 0 0 587.324 2.929 1 10 KFCFRN C[NH+](C)CCc1cn([C@H](c2ccc(O)c(O)c2)[C@@H]2Oc3ccc(/C=C/OS(=O)(=O)[O-])cc3O2)cn1 ZINC000014884746 561740070 /nfs/dbraw/zinc/74/00/70/561740070.db2.gz ITICFVKCYXSWTO-JFNAMPKPSA-N 0 0 503.533 2.575 1 10 KFCFRN C[NH+](C)CCc1cn([C@@H](c2ccc(O)c(O)c2)[C@@H]2Oc3ccc(/C=C/OS(=O)(=O)[O-])cc3O2)cn1 ZINC000014884748 561740052 /nfs/dbraw/zinc/74/00/52/561740052.db2.gz ITICFVKCYXSWTO-UCQVOXAISA-N 0 0 503.533 2.575 1 10 KFCFRN C[NH+](C)CCc1cn([C@H](c2ccc(O)c(O)c2)[C@H]2Oc3ccc(/C=C/OS(=O)(=O)[O-])cc3O2)cn1 ZINC000014884750 561740023 /nfs/dbraw/zinc/74/00/23/561740023.db2.gz ITICFVKCYXSWTO-JLKVXXDOSA-N 0 0 503.533 2.575 1 10 KFCFRN C[NH+](C)CCc1cn([C@@H](c2ccc(O)c(O)c2)[C@H]2Oc3ccc(/C=C/OS(=O)(=O)[O-])cc3O2)cn1 ZINC000014884752 561740082 /nfs/dbraw/zinc/74/00/82/561740082.db2.gz ITICFVKCYXSWTO-VYPDXDIHSA-N 0 0 503.533 2.575 1 10 KFCFRN COC(=O)[C@H](N[P@](=O)(OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-])Oc1ccccc1)C(C)C ZINC000025995297 561765090 /nfs/dbraw/zinc/76/50/90/561765090.db2.gz CLZOJTGAKBJOSI-GMFOAIMQSA-N 0 0 536.482 2.802 1 10 KFCFRN CCc1ccc(O[P@](=O)(N[C@H](C)C(=O)OC)OC[C@@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2N=[N+]=[N-])cc1 ZINC000026003993 561765503 /nfs/dbraw/zinc/76/55/03/561765503.db2.gz MBLCDGJHXUBXBV-YTAFYHBYSA-N 0 0 536.482 2.729 1 10 KFCFRN CC(=O)SCCOP(=O)(OCCSC(C)=O)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] ZINC000026157191 561768282 /nfs/dbraw/zinc/76/82/82/561768282.db2.gz RRRZTXSSQCZRIR-HRCADAONSA-N 0 0 551.540 2.529 1 10 KFCFRN CC(=O)SCCOP(=O)(OCCSC(C)=O)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1N=[N+]=[N-] ZINC000026157204 561768266 /nfs/dbraw/zinc/76/82/66/561768266.db2.gz RRRZTXSSQCZRIR-JYJNAYRXSA-N 0 0 551.540 2.529 1 10 KFCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NC[C@@H](O)CO)cccc21 ZINC000026169503 561769730 /nfs/dbraw/zinc/76/97/30/561769730.db2.gz IKUIXQYBMXBORK-MRXNPFEDSA-N 0 0 510.572 2.595 1 10 KFCFRN COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2c(C(=O)NC[C@H](O)CO)cccc21 ZINC000026169505 561769713 /nfs/dbraw/zinc/76/97/13/561769713.db2.gz IKUIXQYBMXBORK-INIZCTEOSA-N 0 0 510.572 2.595 1 10 KFCFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(N)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12 ZINC000026177632 561771051 /nfs/dbraw/zinc/77/10/51/561771051.db2.gz PNXKIFRBXAMPLJ-VQFWCGETSA-N 0 0 553.663 2.722 1 10 KFCFRN CN(Cc1ccccc1)C(=O)[C@@H](Cc1ccc(N)cc1)NC(=O)[C@H]1C[C@@H](O)CN1C(=O)c1cn(C)c2ccccc12 ZINC000026177639 561771113 /nfs/dbraw/zinc/77/11/13/561771113.db2.gz PNXKIFRBXAMPLJ-WOEHHYBBSA-N 0 0 553.663 2.722 1 10 KFCFRN C[C@@H]1O[C@@H](O[C@H]2C[C@](O)(COC(=O)Nc3ccccc3)Cc3c(O)c4c(c(O)c32)C(=O)c2ccccc2C4=O)C[C@@H]([NH3+])[C@@H]1O ZINC000026466773 561789878 /nfs/dbraw/zinc/78/98/78/561789878.db2.gz KMIXTOBZTWPDQF-XABVLZQESA-N 0 0 604.612 2.680 1 10 KFCFRN COc1ccc(O)c(C[NH2+][C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)[O-])C(C)C)c1 ZINC000026824806 561821710 /nfs/dbraw/zinc/82/17/10/561821710.db2.gz JQHVXZWCTZUNIZ-FIXSFTCYSA-N 0 0 531.675 2.565 1 10 KFCFRN CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH2+]Cc1ccccc1O)C(C)C)C(=O)[O-] ZINC000026830354 561822742 /nfs/dbraw/zinc/82/27/42/561822742.db2.gz LERZFYOJPAUEQT-FUDKSRODSA-N 0 0 501.649 2.556 1 10 KFCFRN CNC(=O)CNC(=O)c1cccc2c1nc1ccccc1c2Nc1ccc(NS(C)(=O)=O)cc1OC ZINC000026934966 561827353 /nfs/dbraw/zinc/82/73/53/561827353.db2.gz JDTMZNJPIGXXHZ-UHFFFAOYSA-N 0 0 507.572 2.988 1 10 KFCFRN O=C(OCCN1CCOCC1)c1ccc(/N=N/Nc2ccc(C(=O)OCCN3CCOCC3)cc2)cc1 ZINC000027102819 561839271 /nfs/dbraw/zinc/83/92/71/561839271.db2.gz NHSTUIRFEFBPNJ-UHFFFAOYSA-N 0 0 511.579 2.775 1 10 KFCFRN COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@@H]1C[C@H](C)[C@@H](O)[C@@H](NC(=O)OCc2ccc([N+](=O)[O-])cc2)C1 ZINC000027104369 561839544 /nfs/dbraw/zinc/83/95/44/561839544.db2.gz XFNXWYYVXKHXRR-FWOMZHQGSA-N 0 0 720.684 2.541 1 10 KFCFRN Nc1ccc(C[C@H](NS(=O)(=O)c2cnccc2N[C@@H](Cc2ccccc2)CN2CCNC(=O)C2)C(=O)N2CCC(CCF)CC2)cc1 ZINC000027182404 561842044 /nfs/dbraw/zinc/84/20/44/561842044.db2.gz DEESUYWJFKTLSX-SMCANUKXSA-N 0 0 665.836 2.607 1 10 KFCFRN O=C(CN1C(=O)/C(=C2\SC(=S)N(CC(=O)Nc3ccc(O)cc3)C2=O)SC1=S)Nc1ccc(O)cc1 ZINC000028115949 561903716 /nfs/dbraw/zinc/90/37/16/561903716.db2.gz KMNJQXDTVGMXGK-ISLYRVAYSA-N 0 0 560.660 2.607 1 10 KFCFRN Cc1c(C)c2c(c(C)c1O)CC[C@](C)(C(=O)NCCN1CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC1)O2 ZINC000028567829 561936998 /nfs/dbraw/zinc/93/69/98/561936998.db2.gz ZMKLYOBCKVYKMY-QFCLSUNKSA-N 0 0 523.630 2.786 1 10 KFCFRN Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(C(=O)NCCN1CCN(C(=O)/C=C/c3ccc(O)c(O)c3)CC1)O2 ZINC000028567830 561937009 /nfs/dbraw/zinc/93/70/09/561937009.db2.gz ZMKLYOBCKVYKMY-XVMIVPATSA-N 0 0 523.630 2.786 1 10 KFCFRN C[C@H](N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)Oc1cccc2ccccc21)C(=O)OCc1ccccc1 ZINC000028636335 561941262 /nfs/dbraw/zinc/94/12/62/561941262.db2.gz SWGQQTZLFZCJJW-BZMWKMMVSA-N 0 0 652.557 2.872 1 10 KFCFRN CC[C@H](NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)c1ccccc1 ZINC000029228995 562009052 /nfs/dbraw/zinc/00/90/52/562009052.db2.gz ZRXZLKQGGGRERR-YAUXLTKRSA-N 0 0 698.821 2.905 1 10 KFCFRN CC(C)NC(=O)OCCN(CCOC(=O)NC(C)C)Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O ZINC000029329340 562013645 /nfs/dbraw/zinc/01/36/45/562013645.db2.gz LDAZARFHQZDCJN-UHFFFAOYSA-N 0 0 527.574 2.944 1 10 KFCFRN C[NH+](C)CCc1cn([C@@H](c2ccc(O)c(O)c2)[C@@H]2Oc3ccc(/C=C\OS(=O)(=O)[O-])cc3O2)cn1 ZINC000040394721 562074244 /nfs/dbraw/zinc/07/42/44/562074244.db2.gz ITICFVKCYXSWTO-RGPJUQFWSA-N 0 0 503.533 2.575 1 10 KFCFRN C[NH+](C)CCc1cn([C@H](c2ccc(O)c(O)c2)[C@@H]2Oc3ccc(/C=C\OS(=O)(=O)[O-])cc3O2)cn1 ZINC000040394722 562074254 /nfs/dbraw/zinc/07/42/54/562074254.db2.gz ITICFVKCYXSWTO-ZGUCWBMNSA-N 0 0 503.533 2.575 1 10 KFCFRN C[NH+](C)CCc1cn([C@@H](c2ccc(O)c(O)c2)[C@H]2Oc3ccc(/C=C\OS(=O)(=O)[O-])cc3O2)cn1 ZINC000040394723 562074160 /nfs/dbraw/zinc/07/41/60/562074160.db2.gz ITICFVKCYXSWTO-MBSSQUBVSA-N 0 0 503.533 2.575 1 10 KFCFRN C[NH+](C)CCc1cn([C@H](c2ccc(O)c(O)c2)[C@H]2Oc3ccc(/C=C\OS(=O)(=O)[O-])cc3O2)cn1 ZINC000040394724 562074205 /nfs/dbraw/zinc/07/42/05/562074205.db2.gz ITICFVKCYXSWTO-UNDOPJFXSA-N 0 0 503.533 2.575 1 10 KFCFRN CC(=O)SCCOP(=O)(OCCSC(C)=O)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-] ZINC000044182031 562652515 /nfs/dbraw/zinc/65/25/15/562652515.db2.gz RRRZTXSSQCZRIR-PMPSAXMXSA-N 0 0 551.540 2.529 1 10 KFCFRN CC(=O)SCCOP(=O)(OCCSC(C)=O)OC[C@@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-] ZINC000044182034 562652539 /nfs/dbraw/zinc/65/25/39/562652539.db2.gz RRRZTXSSQCZRIR-OWCLPIDISA-N 0 0 551.540 2.529 1 10 KFCFRN C[C@H]1O[C@@H](c2ccc3c(c2[O-])C(=O)c2ccc4c(c2C3=O)C(=O)C[C@](C)(O)C4)C[C@H]2O[C@H]3CC(=O)[C@H](C)O[C@H]3O[C@H]12 ZINC000044352664 562655264 /nfs/dbraw/zinc/65/52/64/562655264.db2.gz IVVLBSCKLIYBCU-GEMPFEMJSA-N 0 0 562.571 2.754 1 10 in-vitro KFCFRN CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)/C=C/c1ccc(N(C)C)cc1 ZINC000044418208 562657251 /nfs/dbraw/zinc/65/72/51/562657251.db2.gz FPTOMGMXNLVDIQ-GTSSRBPQSA-N 0 0 546.668 2.624 1 10 KFCFRN N=c1oc2c(ccc(O)c2O)cc1C(=O)NCCCCCCNC(=O)c1cc2ccc(O)c(O)c2oc1=N ZINC000049070212 562664088 /nfs/dbraw/zinc/66/40/88/562664088.db2.gz JECHVWNVVBKVES-UHFFFAOYSA-N 0 0 522.514 2.681 1 10 KFCFRN N=c1oc2cc(O)c(O)cc2cc1C(=O)NCCCCCCNC(=O)c1cc2cc(O)c(O)cc2oc1=N ZINC000049089525 562664489 /nfs/dbraw/zinc/66/44/89/562664489.db2.gz YUEKTGVFZQLBRP-UHFFFAOYSA-N 0 0 522.514 2.681 1 10 KFCFRN CC(C)[C@H](NC(=O)c1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)N[C@H](C[NH2+]Cc1ccccc1O)CC(=O)[O-] ZINC000049762261 562676501 /nfs/dbraw/zinc/67/65/01/562676501.db2.gz AOPITLRPPVSGCD-SZJUTTIESA-N 0 0 548.640 2.554 1 10 KFCFRN CCCCCOC(=O)N1CO[C@H]2[C@@H]1C[C@H](O[C@H]1C[C@](O)(C(=O)CO)Cc3c(O)c4c(c(O)c31)C(=O)c1c(OC)cccc1C4=O)O[C@H]2C ZINC000049780052 562681342 /nfs/dbraw/zinc/68/13/42/562681342.db2.gz TTYGDXLEPHTYOD-FXZVPUJTSA-N 0 0 669.680 2.667 1 10 KFCFRN CC(=O)Oc1cc(C)cc2c1C(=O)c1c(OC(C)=O)cc(O[C@@H]3O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]3OC(C)=O)cc1C2=O ZINC000049841359 562688263 /nfs/dbraw/zinc/68/82/63/562688263.db2.gz JCPFMQWUFKAUNZ-TYQWWVCNSA-N 0 0 626.567 2.540 1 10 KFCFRN COC(=O)C1=C(C)N(c2ccc(N)cc2)C(C)=C(C(=O)OC)C1[C@@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]2OC(C)(C)O[C@@H]21 ZINC000049853523 562688922 /nfs/dbraw/zinc/68/89/22/562688922.db2.gz IGXOBALFNMOKFU-SRUCACCHSA-N 0 0 544.601 2.996 1 10 KFCFRN CC(C)OC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[nH]c3=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc21 ZINC000049889536 562692217 /nfs/dbraw/zinc/69/22/17/562692217.db2.gz LRADIIHTCSYDPC-OEYAVXKJSA-N 0 0 628.539 2.663 1 10 KFCFRN CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[nH]c3=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc21 ZINC000049889537 562692193 /nfs/dbraw/zinc/69/21/93/562692193.db2.gz LRADIIHTCSYDPC-ITDGEPDXSA-N 0 0 628.539 2.663 1 10 KFCFRN Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(Oc3cccnc3)Oc3cccnc3)O2)c(=O)[nH]c1=O ZINC000052565850 562695897 /nfs/dbraw/zinc/69/58/97/562695897.db2.gz XPYWESDMWDHRRT-RCCFBDPRSA-N 0 0 501.396 2.884 1 10 KFCFRN Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@@](=O)(Oc3ccncc3)Oc3cccnc3)O2)c(=O)[nH]c1=O ZINC000052566060 562695916 /nfs/dbraw/zinc/69/59/16/562695916.db2.gz KULRRPVKRXFPKB-GIZRSSDUSA-N 0 0 501.396 2.884 1 10 KFCFRN Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@](=O)(Oc3ccncc3)Oc3cccnc3)O2)c(=O)[nH]c1=O ZINC000052566062 562695911 /nfs/dbraw/zinc/69/59/11/562695911.db2.gz KULRRPVKRXFPKB-HKBPNDNNSA-N 0 0 501.396 2.884 1 10 KFCFRN COC(=O)[C@H](Cc1c[nH]c2ccccc12)N[P@](=O)(OCCC#N)OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-] ZINC000058577321 562699744 /nfs/dbraw/zinc/69/97/44/562699744.db2.gz LAUPZWJCAHDSFU-OKGJOZRRSA-N 0 0 600.529 2.722 1 10 KFCFRN CCCCCC[C@H]1[C@H](O)O[C@H](C)[C@H](N[C@H](O)c2cccc(NC=O)c2O)[C@H](O)O[C@@H](C)[C@@H]1OC(=O)C(C)C ZINC000058626687 562701130 /nfs/dbraw/zinc/70/11/30/562701130.db2.gz FHVXNPRYXLUHOQ-MZTIHRCLSA-N 0 0 540.654 2.525 1 10 in-vitro KFCFRN Cc1cc(O)c2c(ccc3c2C(=O)c2cccc(O[C@H]4C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](C)O4)c2C3=O)c1 ZINC000066080294 562710721 /nfs/dbraw/zinc/71/07/21/562710721.db2.gz PALOVKKTEPSBNX-UXLRNTTNSA-N 0 0 564.587 2.746 1 10 in-vitro KFCFRN COC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2c1[C@H](C(=O)OC)[C@@H](c1ccc(O)c(O)c1)O2 ZINC000070454962 562716365 /nfs/dbraw/zinc/71/63/65/562716365.db2.gz YAXTXMBBIHBGPZ-ZBBBDWFHSA-N 0 0 566.515 2.946 1 10 biogenic,in-vitro KFCFRN COCCOc1ccc(N2CCN(CCn3ncc4c5nn(Cc6cccc(Cl)c6)c(=O)n5c(N)nc43)CC2)c(F)c1 ZINC000071296466 562717576 /nfs/dbraw/zinc/71/75/76/562717576.db2.gz NAVXNGGXZQKHPO-UHFFFAOYSA-N 0 0 596.067 2.511 1 10 KFCFRN Cn1c(=O)cc(N2CCC[N@H+](CC/C=C3/c4ccccc4CCc4ccc(CC(=O)[O-])cc43)CC2)n(C)c1=O ZINC000071316463 562717936 /nfs/dbraw/zinc/71/79/36/562717936.db2.gz QUPFMAXRMLKPQC-WMDMUMDLSA-N 0 0 528.653 2.844 1 10 KFCFRN Cn1c(=O)cc(N2CCC[N@H+](CC/C=C3/c4ccccc4CCc4ccc(C(=O)[O-])cc43)CC2)n(C)c1=O ZINC000071329780 562719025 /nfs/dbraw/zinc/71/90/25/562719025.db2.gz SPYSLLTXIWIQNL-MWYAZZEHSA-N 0 0 514.626 2.915 1 10 KFCFRN O=C(CNC(=O)c1cccc(C(F)(F)F)c1)NC1CN(C2CCN(c3ccc4c(c3)OCO4)CC2)C1 ZINC000072118863 562723729 /nfs/dbraw/zinc/72/37/29/562723729.db2.gz XOWSJOWUNKXCJR-UHFFFAOYSA-N 0 0 504.509 2.633 1 10 KFCFRN CCOC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1O[C@H](n2cc(C)c(=O)[nH]c2=O)C[C@H]1N=[N+]=[N-])Oc1ccccc1 ZINC000072141484 562729388 /nfs/dbraw/zinc/72/93/88/562729388.db2.gz FDPVMJYXIINPQO-NZENUQABSA-N 0 0 522.455 2.556 1 10 KFCFRN C[C@@H](CO)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)c1=O ZINC000072176443 562731586 /nfs/dbraw/zinc/73/15/86/562731586.db2.gz JSHFRCFGKMZDTO-VMCZBESYSA-N 0 0 675.697 2.526 1 10 KFCFRN C[C@H](CO)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)c1=O ZINC000072176444 562731646 /nfs/dbraw/zinc/73/16/46/562731646.db2.gz JSHFRCFGKMZDTO-SQXNBNKSSA-N 0 0 675.697 2.526 1 10 KFCFRN C[C@@H](CO)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O ZINC000072176818 562731699 /nfs/dbraw/zinc/73/16/99/562731699.db2.gz FKBXOLXCDAOGID-VMCZBESYSA-N 0 0 675.697 2.526 1 10 KFCFRN C[C@H](CO)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O ZINC000072176819 562731704 /nfs/dbraw/zinc/73/17/04/562731704.db2.gz FKBXOLXCDAOGID-SQXNBNKSSA-N 0 0 675.697 2.526 1 10 KFCFRN C[C@H](CO)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)c1=O ZINC000072177134 562731715 /nfs/dbraw/zinc/73/17/15/562731715.db2.gz NCPZWDWVRPRMJS-AVNSDWNQSA-N 0 0 689.724 2.601 1 10 KFCFRN C[C@@H](CO)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)c1=O ZINC000072177135 562731716 /nfs/dbraw/zinc/73/17/16/562731716.db2.gz NCPZWDWVRPRMJS-XXOLEGEISA-N 0 0 689.724 2.601 1 10 KFCFRN C[C@H](CO)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O ZINC000072177334 562731798 /nfs/dbraw/zinc/73/17/98/562731798.db2.gz WMSQMMDUKUZJPN-AVNSDWNQSA-N 0 0 689.724 2.601 1 10 KFCFRN C[C@@H](CO)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O ZINC000072177335 562731808 /nfs/dbraw/zinc/73/18/08/562731808.db2.gz WMSQMMDUKUZJPN-XXOLEGEISA-N 0 0 689.724 2.601 1 10 KFCFRN CC(C)(CO)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O ZINC000072177418 562731799 /nfs/dbraw/zinc/73/17/99/562731799.db2.gz CHLZIHVFMOIURS-YTWZBVJHSA-N 0 0 703.751 2.991 1 10 KFCFRN C[C@@H](CCO)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O ZINC000072178074 562731958 /nfs/dbraw/zinc/73/19/58/562731958.db2.gz IXINOGDJHGRQCM-AVNSDWNQSA-N 0 0 689.724 2.916 1 10 KFCFRN C[C@H](CCO)n1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)nc2)c1=O ZINC000072178075 562731969 /nfs/dbraw/zinc/73/19/69/562731969.db2.gz IXINOGDJHGRQCM-XXOLEGEISA-N 0 0 689.724 2.916 1 10 KFCFRN CC(C)(CO)Cn1ncn(-c2ccc(N3CCN(c4ccc(OC[C@H]5CO[C@](Cn6cncn6)(c6ccc(F)cc6F)O5)cc4)CC3)cn2)c1=O ZINC000072178422 562732056 /nfs/dbraw/zinc/73/20/56/562732056.db2.gz LZWJEYXMDRAUCU-YTWZBVJHSA-N 0 0 703.751 2.991 1 10 KFCFRN COC(=O)[C@H](CC(C)C)NCC(=O)Nc1cccc2c1C(=O)c1c(NC(=O)CN[C@@H](CC(C)C)C(=O)OC)cccc1C2=O ZINC000073257533 562736994 /nfs/dbraw/zinc/73/69/94/562736994.db2.gz XKXMQZPFPSTEDL-ZEQRLZLVSA-N 0 0 608.692 2.694 1 10 KFCFRN Cn1cc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)c2ccccc2C3=O)cc1C(=O)Nc1cc(C(=O)NCCC[NH+](C)C)n(C)c1 ZINC000073258255 562737118 /nfs/dbraw/zinc/73/71/18/562737118.db2.gz ODMGGZOFYMGTCV-UHFFFAOYSA-N 0 0 616.700 2.874 1 10 KFCFRN Cc1ccc(C(=O)Nc2c(NC(=O)CN3CCN(CCO)CC3)ccc3c2C(=O)c2ccccc2C3=O)cc1 ZINC000082152579 562740066 /nfs/dbraw/zinc/74/00/66/562740066.db2.gz ASGORIDSORWQHK-UHFFFAOYSA-N 0 0 526.593 2.571 1 10 KFCFRN C/C=C/Cn1c(=O)c(F)cn(Cc2c(C)cc3c(c2OC)C(=O)c2c(OC)cc(OC)cc2C3=O)c1=O ZINC000082153211 562740137 /nfs/dbraw/zinc/74/01/37/562740137.db2.gz OQVGOUVWQSZIBK-VOTSOKGWSA-N 0 0 508.502 2.883 1 10 KFCFRN C[NH2+][C@@H]1CCO[C@@H]2C[C@](O)(C(=O)[O-])[C@H](Cc3ccccc3)[C@@H](OC(=O)/C=C/c3ccc(O)c(O)c3)[C@]12OC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000085489960 565125637 /nfs/dbraw/zinc/12/56/37/565125637.db2.gz BMUCTSDYJPFPRP-RHUKYSOLSA-N 0 0 675.687 2.885 1 10 biogenic,in-vitro KFCFRN CC1C=C2C(=O)c3cccc(O[C@@H]4O[C@@]5(CO)CC[C@@H](C6(c7ccnc(N)c7)CCCC6)[C@@](O)([C@H]4O)[C@@H]5O)c3C(=O)C2=C(O)C1 ZINC000085592414 565146885 /nfs/dbraw/zinc/14/68/85/565146885.db2.gz JETBMVHMVKHNDF-VVNFKPHWSA-N 0 0 618.683 2.518 1 10 biogenic,in-vitro KFCFRN O=C1c2cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2C(=O)C2=C(O)CC(CC3CCC4(CCCC4)CC3)C=C12 ZINC000085592435 291771483 /nfs/dbraw/zinc/77/14/83/291771483.db2.gz JMWLHPDWNWBYOG-RKWXKGNPSA-N 0 0 554.636 2.999 1 10 biogenic,in-vitro KFCFRN O=C1c2ccccc2C(=O)c2c(O)c(O[C@H]3O[C@@H](C4(O)CCCCC4)[C@H](O)[C@@H](O)[C@@H]3O)c(Cc3ccccc3)cc21 ZINC000085593161 291771484 /nfs/dbraw/zinc/77/14/84/291771484.db2.gz HUTOLQATDLNKLP-LJLJYUEBSA-N 0 0 560.599 2.640 1 10 biogenic,in-vitro KFCFRN O=C1c2ccccc2C(=O)c2c(O)c(O[C@H]3O[C@@H](C4(O)CCCCC4)[C@H](O)[C@@H](O)[C@@H]3O)cc(CCc3ccccc3)c21 ZINC000085593177 291771482 /nfs/dbraw/zinc/77/14/82/291771482.db2.gz MMOGCQMTKLDVCL-VJLURNNQSA-N 0 0 574.626 2.834 1 10 biogenic,in-vitro KFCFRN CC(=O)Oc1cc(CO)c2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3C=O)c(O)c1C2=O ZINC000085593281 291754832 /nfs/dbraw/zinc/75/48/32/291754832.db2.gz FDTKWHQNQTZTJH-FASWILHJSA-N 0 0 762.768 2.931 1 10 biogenic,in-vitro KFCFRN CC(=O)Oc1cc(CO)c2c(c1-c1ccc3ccccc3c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c1C2=O ZINC000085593384 291754827 /nfs/dbraw/zinc/75/48/27/291754827.db2.gz ZDOJCUVQOYFHCY-JMNATZFESA-N 0 0 614.603 2.920 1 10 biogenic,in-vitro KFCFRN CC(=O)Oc1cc(CO)c2c(c1C1=Cc3ccccc3CC1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c1C2=O ZINC000085593389 565149551 /nfs/dbraw/zinc/14/95/51/565149551.db2.gz KHUUAJUNEDFWHY-JMNATZFESA-N 0 0 616.619 2.587 1 10 biogenic,in-vitro KFCFRN CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c(O)c1C2=O ZINC000085593410 291755566 /nfs/dbraw/zinc/75/55/66/291755566.db2.gz HOQGFUPJXYAETO-FJYLYAQMSA-N 0 0 680.710 2.976 1 10 biogenic,in-vitro KFCFRN CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(CCCCO)c(O)c1C2=O ZINC000085593432 565149442 /nfs/dbraw/zinc/14/94/42/565149442.db2.gz XBXLWPLWTGPIRP-GZKAFDQSSA-N 0 0 618.635 2.785 1 10 biogenic,in-vitro KFCFRN CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c(O)c1C2=O ZINC000085593445 291755518 /nfs/dbraw/zinc/75/55/18/291755518.db2.gz SWBUQAKROPEXOF-CCFNXNHCSA-N 0 0 560.555 2.778 1 10 biogenic,in-vitro KFCFRN O=C1N=C(NCCN2CCN(CCNC3=NC(=O)C(=Cc4ccc(O)cc4)S3)CC2)SC1=Cc1ccc(O)cc1 ZINC000095557789 562762198 /nfs/dbraw/zinc/76/21/98/562762198.db2.gz CVRHLECHSZKCCD-BOYKQRMESA-N 0 0 578.720 2.535 1 10 KFCFRN O=C1N=C(NCCOCCOCCNC2=NC(=O)C(=Cc3ccc(O)cc3)S2)SC1=Cc1ccc(O)cc1 ZINC000095558994 562762605 /nfs/dbraw/zinc/76/26/05/562762605.db2.gz SLUVRAZHGODIJR-BMJUYKDLSA-N 0 0 554.650 2.951 1 10 KFCFRN O=C1N=C(NCCN2CCN(CCNC3=NC(=O)C(=Cc4ccc5c(c4)OCO5)S3)CC2)SC1=Cc1ccc(O)cc1 ZINC000095563030 562763875 /nfs/dbraw/zinc/76/38/75/562763875.db2.gz BDUVGDDWGQJQAW-YFJQDTPYSA-N 0 0 606.730 2.559 1 10 KFCFRN O=C1N=C(NCCN2CCN(CCNC3=NC(=O)C(=Cc4ccc5n[nH]cc5c4)S3)CC2)SC1=Cc1ccc(O)cc1 ZINC000095563410 562763966 /nfs/dbraw/zinc/76/39/66/562763966.db2.gz SHEVGEINBAZOKU-YFJQDTPYSA-N 0 0 602.746 2.706 1 10 KFCFRN O=C1N=C(NCCn2cc(CNC3=NC(=O)C(=Cc4ccc(O)cc4)S3)nn2)SC1=Cc1ccc(O)cc1 ZINC000095563786 562764082 /nfs/dbraw/zinc/76/40/82/562764082.db2.gz MOWWIWUTWOMVKS-ACXSEBCSSA-N 0 0 547.622 2.710 1 10 KFCFRN CN1c2c(C(=O)Nc3ccc(NS(C)(=O)=O)cc3)nn(-c3ccc(N)cc3)c2-c2ccccc2S1(=O)=O ZINC000095581998 562772355 /nfs/dbraw/zinc/77/23/55/562772355.db2.gz VSFMFOFVYZQHGC-UHFFFAOYSA-N 0 0 538.611 2.884 1 10 KFCFRN C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(N(C)C)cc2C1=O ZINC000095604600 562781130 /nfs/dbraw/zinc/78/11/30/562781130.db2.gz PRBDGRLJOYRUCR-SEPYTNNBSA-N 0 0 510.056 2.947 1 10 KFCFRN C[C@H](CO)N1C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(Cl)cc2)Oc2ccc(N(C)C)cc2C1=O ZINC000095853679 562789589 /nfs/dbraw/zinc/78/95/89/562789589.db2.gz PRBDGRLJOYRUCR-QZMQVMSPSA-N 0 0 510.056 2.947 1 10 KFCFRN CC(=O)O[C@@H]1CO[C@@H](O[C@@H](CCc2ccc(O)c(O)c2)CC(=O)CCc2ccc(O)c(O)c2)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000095914040 291754840 /nfs/dbraw/zinc/75/48/40/291754840.db2.gz ZOLUDKCHCTUFMH-NXAFRXSGSA-N 0 0 604.605 2.570 1 10 biogenic,in-vitro KFCFRN CC[C@H](C)[C@H]1OC(=O)[C@@H](NC(=O)c2cccc(O)c2O)[C@H](C)OC(=O)C(C)(C)O[C@@H](CC(C)C)OC1=O ZINC000096923800 562802186 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