smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(O)c(CNC(=O)NC2CCN(c3cccc(C)[nH+]3)CC2)c1 ZINC000117051018 508576730 /nfs/dbraw/zinc/57/67/30/508576730.db2.gz NEIZAVIWCZRNDT-UHFFFAOYSA-N 1 1 370.453 2.572 10 10 FFCEMO O=C(c1cccc2c1C(=O)c1ccccc1C2=O)N1CC[C@@H]([NH+]2CCCC2)C1 ZINC000175338692 510597600 /nfs/dbraw/zinc/59/76/00/510597600.db2.gz WMSKZSCXTCIMBK-OAHLLOKOSA-N 1 1 374.440 2.772 10 10 FFCEMO COc1cc(Br)cc(C[N@H+]2CC[C@H](c3cnn(C)c3)C2)c1O ZINC000128379417 508585172 /nfs/dbraw/zinc/58/51/72/508585172.db2.gz FINZVYICNVZEMU-NSHDSACASA-N 1 1 366.259 2.886 10 10 FFCEMO COC(=O)/C=C/c1ccc(N2CCC[C@H]2Cn2cc[nH+]c2C)c([N+](=O)[O-])c1 ZINC000174919325 510386130 /nfs/dbraw/zinc/38/61/30/510386130.db2.gz RAPFHWJRGYKTQM-BVBGJJFLSA-N 1 1 370.409 2.955 10 10 FFCEMO COc1cc(Cl)cc(C[N@H+]2CCC[C@H](c3nc(N(C)C)no3)C2)c1O ZINC000194922620 510592181 /nfs/dbraw/zinc/59/21/81/510592181.db2.gz MJBSVVJETTXNSN-NSHDSACASA-N 1 1 366.849 2.883 10 10 FFCEMO COc1cc(Br)cc(CN2C[C@H]3CCC[N@H+]3C[C@H]2C)c1O ZINC000093437322 728476378 /nfs/dbraw/zinc/47/63/78/728476378.db2.gz PTSDAAHQXBVAMU-BXUZGUMPSA-N 1 1 355.276 2.832 10 10 FFCEMO COc1cc(Cl)cc(C[N@H+](C)CC2CC[NH+](C[C@@H](C)O)CC2)c1[O-] ZINC000184690315 510465388 /nfs/dbraw/zinc/46/53/88/510465388.db2.gz OBKRQXLNWHDQEO-CYBMUJFWSA-N 1 1 356.894 2.579 10 10 FFCEMO COc1cc(Cl)cc(C[N@@H+](C)CC2CC[NH+](C[C@@H](C)O)CC2)c1[O-] ZINC000184690315 510465392 /nfs/dbraw/zinc/46/53/92/510465392.db2.gz OBKRQXLNWHDQEO-CYBMUJFWSA-N 1 1 356.894 2.579 10 10 FFCEMO COc1cc(Cl)cc(C[N@@H+](C)[C@@H]2CCCN(c3cccnn3)C2)c1O ZINC000184689778 510464726 /nfs/dbraw/zinc/46/47/26/510464726.db2.gz FVKYMKGSAPNAEP-OAHLLOKOSA-N 1 1 362.861 2.945 10 10 FFCEMO Cc1ccc(C)n1-c1ccsc1C(=O)N1CC[N@@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000246765430 729590432 /nfs/dbraw/zinc/59/04/32/729590432.db2.gz PAZFBOAMBCADQM-HOTGVXAUSA-N 1 1 361.511 2.683 10 10 FFCEMO Cc1ccc(C)n1-c1ccsc1C(=O)N1CC[N@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000246765430 729590435 /nfs/dbraw/zinc/59/04/35/729590435.db2.gz PAZFBOAMBCADQM-HOTGVXAUSA-N 1 1 361.511 2.683 10 10 FFCEMO O=C1c2ccccc2C(=O)c2cc(OC[C@@H](O)C[NH+]3CCCCC3)ccc21 ZINC000004122000 204122025 /nfs/dbraw/zinc/12/20/25/204122025.db2.gz PXWCKUXFCXALLR-HNNXBMFYSA-N 1 1 365.429 2.688 10 10 FFCEMO C[C@@H]([NH2+][C@@H](C)c1ccc(N2CCC(O)CC2)cc1)c1nnc2n1CCCC2 ZINC000130794906 508847207 /nfs/dbraw/zinc/84/72/07/508847207.db2.gz MGFHBXQLBUXDCR-JKSUJKDBSA-N 1 1 369.513 2.987 10 10 FFCEMO Cc1cc(Br)cc(C[N@H+]2CCC[C@H](Cn3cncn3)C2)c1O ZINC000183405413 509767086 /nfs/dbraw/zinc/76/70/86/509767086.db2.gz AFQRHGPXUQYOBC-ZDUSSCGKSA-N 1 1 365.275 2.967 10 10 FFCEMO O=S(=O)([C@H]1CC[N@H+](Cc2c(O)ccc3ccccc32)C1)N1CCCC1 ZINC000131332690 508917311 /nfs/dbraw/zinc/91/73/11/508917311.db2.gz KMKANNRBTYABLZ-INIZCTEOSA-N 1 1 360.479 2.545 10 10 FFCEMO Cc1[nH+]ccn1C[C@H]1CCCN1C(=O)NCc1ccc2c(c1)CCCN2C ZINC000176038946 509288993 /nfs/dbraw/zinc/28/89/93/509288993.db2.gz ACHQEYLBYURGPR-LJQANCHMSA-N 1 1 367.497 2.948 10 10 FFCEMO Cc1[nH+]ccn1C[C@@H]1CCCN1C(=O)NCc1ccc(N2CC=CC2)cc1 ZINC000176301273 509432062 /nfs/dbraw/zinc/43/20/62/509432062.db2.gz NGMIKOHXOHMKPU-FQEVSTJZSA-N 1 1 365.481 2.942 10 10 FFCEMO C[C@@H]1C[N@@H+](Cc2ccccn2)CC[C@H]1NC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000245737211 510115713 /nfs/dbraw/zinc/11/57/13/510115713.db2.gz QZDIVJKXTJZCSH-VYMYXMEBSA-N 1 1 367.449 2.533 10 10 FFCEMO C[C@H]([NH2+][C@@H](C)c1ccc(N2CCOCC2)cc1)c1nnc2n1CCCC2 ZINC000130761118 508842592 /nfs/dbraw/zinc/84/25/92/508842592.db2.gz KESIDNJHIZPKQJ-HOTGVXAUSA-N 1 1 355.486 2.863 10 10 FFCEMO CCOc1cccc(C[NH+]2CCN([C@H](C)c3nc(CC)no3)CC2)c1O ZINC000121379765 509170525 /nfs/dbraw/zinc/17/05/25/509170525.db2.gz HFXXWJGQQQNZPX-CQSZACIVSA-N 1 1 360.458 2.615 10 10 FFCEMO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CCC[C@@H]1c1ccco1)cc2=O ZINC000116296346 508495921 /nfs/dbraw/zinc/49/59/21/508495921.db2.gz RBZLGOZLCRWZOI-CQSZACIVSA-N 1 1 356.382 2.542 10 10 FFCEMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCC[C@@H]1c1ccco1)cc2=O ZINC000116296346 508495922 /nfs/dbraw/zinc/49/59/22/508495922.db2.gz RBZLGOZLCRWZOI-CQSZACIVSA-N 1 1 356.382 2.542 10 10 FFCEMO C[C@H](O)C[NH+]1CCC(C[N@H+](C)Cc2cc(Br)ccc2[O-])CC1 ZINC000121077582 509122593 /nfs/dbraw/zinc/12/25/93/509122593.db2.gz LLJAFQBAVPXANF-ZDUSSCGKSA-N 1 1 371.319 2.679 10 10 FFCEMO C[C@H](O)C[NH+]1CCC(C[N@@H+](C)Cc2cc(Br)ccc2[O-])CC1 ZINC000121077582 509122598 /nfs/dbraw/zinc/12/25/98/509122598.db2.gz LLJAFQBAVPXANF-ZDUSSCGKSA-N 1 1 371.319 2.679 10 10 FFCEMO COc1cc(Cl)cc(C[N@@H+](C)[C@H]2CCCN(c3cccnn3)C2)c1O ZINC000184689798 510464836 /nfs/dbraw/zinc/46/48/36/510464836.db2.gz FVKYMKGSAPNAEP-HNNXBMFYSA-N 1 1 362.861 2.945 10 10 FFCEMO CN(C)c1ccc(CNC(=O)C[N@@H+]2CCC[C@@H](c3nccs3)C2)cc1 ZINC000195349242 510796781 /nfs/dbraw/zinc/79/67/81/510796781.db2.gz CWZCKCQDSVPHJF-MRXNPFEDSA-N 1 1 358.511 2.705 10 10 FFCEMO CN(C)c1ccc(CNC(=O)C[N@H+]2CCC[C@@H](c3nccs3)C2)cc1 ZINC000195349242 510796788 /nfs/dbraw/zinc/79/67/88/510796788.db2.gz CWZCKCQDSVPHJF-MRXNPFEDSA-N 1 1 358.511 2.705 10 10 FFCEMO COc1cc(O)c(C[N@@H+]2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)cc1OC ZINC000180778707 510102974 /nfs/dbraw/zinc/10/29/74/510102974.db2.gz UYVXFDQDCQNUAK-XJKSGUPXSA-N 1 1 365.376 2.996 10 10 FFCEMO COc1cc(O)c(C[N@H+]2C[C@@H](O)C[C@@H]2c2cc(F)ccc2F)cc1OC ZINC000180778707 510102981 /nfs/dbraw/zinc/10/29/81/510102981.db2.gz UYVXFDQDCQNUAK-XJKSGUPXSA-N 1 1 365.376 2.996 10 10 FFCEMO CC(=O)c1cc(F)cc(C[N@H+]2CC[C@H]3[C@@H](CCC(=O)N3C3CC3)C2)c1O ZINC000245763778 510135194 /nfs/dbraw/zinc/13/51/94/510135194.db2.gz IZHOECUYPYFOLS-UGSOOPFHSA-N 1 1 360.429 2.709 10 10 FFCEMO COc1ccc(N2CCN(c3nc[nH+]c(NC4CCCC4)c3N)CC2)cc1 ZINC000040727925 536704213 /nfs/dbraw/zinc/70/42/13/536704213.db2.gz XWTHOBTWUYHEQX-UHFFFAOYSA-N 1 1 368.485 2.749 10 10 FFCEMO CC1CCN(c2ccc(CNC(=O)N3CC[NH+](C4CC4)CC3)cc2)CC1 ZINC000108583794 1005685216 /nfs/dbraw/zinc/68/52/16/1005685216.db2.gz AKHVONVHNHIYFY-UHFFFAOYSA-N 1 1 356.514 2.913 10 10 FFCEMO COc1ccc(OC)c([C@@H](C)[NH2+]CC(=O)NCc2ccc(N(C)C)cc2)c1 ZINC000102696071 508282409 /nfs/dbraw/zinc/28/24/09/508282409.db2.gz WJZNPUNWEACSTI-OAHLLOKOSA-N 1 1 371.481 2.737 10 10 FFCEMO Oc1ccc(Br)cc1C[N@H+]1CCC[C@@H](Cn2cncn2)C1 ZINC000128597450 508616801 /nfs/dbraw/zinc/61/68/01/508616801.db2.gz XPVSPYBPGGFWJI-GFCCVEGCSA-N 1 1 351.248 2.658 10 10 FFCEMO CC(=O)c1cc(F)cc(C[N@H+]2CC[C@@H]3[C@H](CCC(=O)N3C3CC3)C2)c1O ZINC000119910262 508888816 /nfs/dbraw/zinc/88/88/16/508888816.db2.gz IZHOECUYPYFOLS-FZKQIMNGSA-N 1 1 360.429 2.709 10 10 FFCEMO CCOc1ccc(O)c(C[N@H+]2CCCN(Cc3cnn(CC)c3)CC2)c1 ZINC000121645293 509179950 /nfs/dbraw/zinc/17/99/50/509179950.db2.gz LGQDHIFNFIHDRL-UHFFFAOYSA-N 1 1 358.486 2.715 10 10 FFCEMO C[N@H+]1CC[C@@H]2[C@@H](CCCN2C(=O)NCc2ccc(N3CC=CC3)cc2)C1 ZINC000246055483 510267062 /nfs/dbraw/zinc/26/70/62/510267062.db2.gz YPYUEADVBINONQ-AZUAARDMSA-N 1 1 354.498 2.689 10 10 FFCEMO CC(=O)c1cc(F)cc(C[NH+]2CCC(N(C)c3cccnn3)CC2)c1O ZINC000175644802 510710650 /nfs/dbraw/zinc/71/06/50/510710650.db2.gz BNOOAMDTNPAFOM-UHFFFAOYSA-N 1 1 358.417 2.625 10 10 FFCEMO Cc1nc(C[C@H]2CCC[N@@H+](Cc3ccc(N4CCOCC4)cc3)C2)no1 ZINC000092813953 508102425 /nfs/dbraw/zinc/10/24/25/508102425.db2.gz CAQVMTCZFDCEFR-GOSISDBHSA-N 1 1 356.470 2.669 10 10 FFCEMO C[C@@H]([NH2+][C@@H](C)c1ccc(N2CCOCC2)cc1)c1nnc2n1CCCC2 ZINC000130761531 508842804 /nfs/dbraw/zinc/84/28/04/508842804.db2.gz KESIDNJHIZPKQJ-JKSUJKDBSA-N 1 1 355.486 2.863 10 10 FFCEMO Cc1cc(C(=O)C[NH+]2CCC(C(N)=O)CC2)c(C)n1-c1ccc(F)cc1 ZINC000007351499 971656218 /nfs/dbraw/zinc/65/62/18/971656218.db2.gz URYSRUHNEWCPBY-UHFFFAOYSA-N 1 1 357.429 2.613 10 10 FFCEMO CC(C)(C)OC(=O)NCC1([NH2+]Cc2cccc(F)c2O)CCOCC1 ZINC000705693170 734361112 /nfs/dbraw/zinc/36/11/12/734361112.db2.gz WFNQNPUSTZKDRP-UHFFFAOYSA-N 1 1 354.422 2.695 10 10 FFCEMO CC[C@H](O)C[NH+]1CCN(C(=O)c2sccc2-n2c(C)ccc2C)CC1 ZINC000106394126 728510831 /nfs/dbraw/zinc/51/08/31/728510831.db2.gz FAAXSTQLACSOCD-INIZCTEOSA-N 1 1 361.511 2.684 10 10 FFCEMO CC[C@@H]1CN(Cc2cc(Cl)cc(C(C)=O)c2O)CC[N@H+]1C[C@H](C)O ZINC000246154313 729581361 /nfs/dbraw/zinc/58/13/61/729581361.db2.gz HZUSEMXSFLSFSD-BLLLJJGKSA-N 1 1 354.878 2.525 10 10 FFCEMO CCOc1ccc(O)c(C[NH+]2CCN([C@H](C)c3nc(CC)no3)CC2)c1 ZINC000121411364 509172488 /nfs/dbraw/zinc/17/24/88/509172488.db2.gz QGIYQXCWUQABBG-CQSZACIVSA-N 1 1 360.458 2.615 10 10 FFCEMO Cc1nc(CN2CCC[N@@H+](Cc3c(O)ccc4ccccc43)CC2)no1 ZINC000179213534 509323089 /nfs/dbraw/zinc/32/30/89/509323089.db2.gz WMGFPCWAQBNNMF-UHFFFAOYSA-N 1 1 352.438 2.945 10 10 FFCEMO Cc1cccc(N2CCC(NC(=O)/C=C/c3ccc(O)c(O)c3)CC2)[nH+]1 ZINC000180790323 510112051 /nfs/dbraw/zinc/11/20/51/510112051.db2.gz HTGBIPGSEZBRSZ-SOFGYWHQSA-N 1 1 353.422 2.600 10 10 FFCEMO Cc1cc(N2CCC[C@@H]([NH2+]Cc3c(O)ccc(Cl)c3F)C2=O)n(C)n1 ZINC000191246443 510567108 /nfs/dbraw/zinc/56/71/08/510567108.db2.gz FSBQBWNOLKBINW-CYBMUJFWSA-N 1 1 366.824 2.512 10 10 FFCEMO C[N@H+]1CCC[C@H]2CN(C(=O)NCc3ccc(N4CC=CC4)cc3)CC[C@H]21 ZINC000246861421 510715534 /nfs/dbraw/zinc/71/55/34/510715534.db2.gz LCWVAEDCBVCAMK-AZUAARDMSA-N 1 1 354.498 2.689 10 10 FFCEMO CC[C@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)NCCCSc1nccs1 ZINC000154583801 728807386 /nfs/dbraw/zinc/80/73/86/728807386.db2.gz IFRJHIHOFXJIKS-UONOGXRCSA-N 1 1 354.545 2.894 10 10 FFCEMO CC[C@@H](O)C[NH+]1CCN(C(=O)c2sccc2-n2c(C)ccc2C)CC1 ZINC000106394128 728510754 /nfs/dbraw/zinc/51/07/54/728510754.db2.gz FAAXSTQLACSOCD-MRXNPFEDSA-N 1 1 361.511 2.684 10 10 FFCEMO CC[C@H]1CN(Cc2cc(Cl)cc(C(C)=O)c2O)CC[N@H+]1C[C@H](C)O ZINC000246154318 729581395 /nfs/dbraw/zinc/58/13/95/729581395.db2.gz HZUSEMXSFLSFSD-LRDDRELGSA-N 1 1 354.878 2.525 10 10 FFCEMO COc1ccc(O)c(CNC(=O)NC2CCN(c3ccc(C)c[nH+]3)CC2)c1 ZINC000174928054 510389537 /nfs/dbraw/zinc/38/95/37/510389537.db2.gz GOQQGTBEEALNAT-UHFFFAOYSA-N 1 1 370.453 2.572 10 10 FFCEMO OCCn1nccc1C1CC[NH+](Cc2c(O)ccc(Cl)c2F)CC1 ZINC000191303995 510595589 /nfs/dbraw/zinc/59/55/89/510595589.db2.gz LXBRUQQXKRIMKZ-UHFFFAOYSA-N 1 1 353.825 2.753 10 10 FFCEMO CCOC(=O)c1cnn2c1[nH]c(C[N@@H+]1CCC[C@H]1c1ccco1)cc2=O ZINC000116296350 508495750 /nfs/dbraw/zinc/49/57/50/508495750.db2.gz RBZLGOZLCRWZOI-AWEZNQCLSA-N 1 1 356.382 2.542 10 10 FFCEMO CCOC(=O)c1cnn2c1[nH]c(C[N@H+]1CCC[C@H]1c1ccco1)cc2=O ZINC000116296350 508495751 /nfs/dbraw/zinc/49/57/51/508495751.db2.gz RBZLGOZLCRWZOI-AWEZNQCLSA-N 1 1 356.382 2.542 10 10 FFCEMO OC[C@@H]1C[N@@H+](Cc2ccc(N3CCOCC3)cc2)C[C@H]1c1ccsc1 ZINC000190284409 510043045 /nfs/dbraw/zinc/04/30/45/510043045.db2.gz JNOOLMWJJPIPQY-ICSRJNTNSA-N 1 1 358.507 2.793 10 10 FFCEMO COc1cccc(CNC(=O)NC2CCN(c3ccc(C)c[nH+]3)CC2)c1O ZINC000074436240 508023205 /nfs/dbraw/zinc/02/32/05/508023205.db2.gz GLFGLSCQTVGPRY-UHFFFAOYSA-N 1 1 370.453 2.572 10 10 FFCEMO Cc1cc(Br)cc(C[N@H+]2CCC[C@@H](Cn3cncn3)C2)c1O ZINC000183405440 509768291 /nfs/dbraw/zinc/76/82/91/509768291.db2.gz AFQRHGPXUQYOBC-CYBMUJFWSA-N 1 1 365.275 2.967 10 10 FFCEMO CCc1nnc([C@H]2CN(Cc3ccc(N4CCCCC4)cc3)CCO2)[nH]1 ZINC000129092157 508682289 /nfs/dbraw/zinc/68/22/89/508682289.db2.gz QCMUTDPJKXTTTM-GOSISDBHSA-N 1 1 355.486 2.931 10 10 FFCEMO C[C@@H]([NH2+][C@H](C)c1ccc(N2CCOCC2)cc1)c1nnc2n1CCCC2 ZINC000130761708 508842637 /nfs/dbraw/zinc/84/26/37/508842637.db2.gz KESIDNJHIZPKQJ-HZPDHXFCSA-N 1 1 355.486 2.863 10 10 FFCEMO CCOc1ccc(O)c(C[N@@H+](C)C2CCN(CCn3cccn3)CC2)c1 ZINC000121232153 509153639 /nfs/dbraw/zinc/15/36/39/509153639.db2.gz IKHYLOUETCHBPI-UHFFFAOYSA-N 1 1 358.486 2.584 10 10 FFCEMO CN(C)c1ccc(CN(C)C(=O)C[N@@H+]2CCCC[C@H]2c2cn[nH]c2)cc1 ZINC000178871994 510814694 /nfs/dbraw/zinc/81/46/94/510814694.db2.gz WBRDILFIDMFKLY-IBGZPJMESA-N 1 1 355.486 2.661 10 10 FFCEMO CN(C)c1ccc(CN(C)C(=O)C[N@H+]2CCCC[C@H]2c2cn[nH]c2)cc1 ZINC000178871994 510814700 /nfs/dbraw/zinc/81/47/00/510814700.db2.gz WBRDILFIDMFKLY-IBGZPJMESA-N 1 1 355.486 2.661 10 10 FFCEMO Cc1ccc(N2CCC(NC(=O)N(C)Cc3ccccc3O)CC2)[nH+]c1 ZINC000074435626 508022364 /nfs/dbraw/zinc/02/23/64/508022364.db2.gz NXFPALQTMYUYFL-UHFFFAOYSA-N 1 1 354.454 2.906 10 10 FFCEMO Cc1nc2n(n1)CCC[C@H]2[NH2+][C@@H](C)c1ccc(N2CCOCC2)c(F)c1 ZINC000090227611 507915768 /nfs/dbraw/zinc/91/57/68/507915768.db2.gz RCFKSQIRDNFTHP-SUMWQHHRSA-N 1 1 359.449 2.748 10 10 FFCEMO Oc1ccc(Br)cc1C[N@H+]1CCCN(c2cccnn2)CC1 ZINC000093149788 508125665 /nfs/dbraw/zinc/12/56/65/508125665.db2.gz NSTISTOYPPEQTL-UHFFFAOYSA-N 1 1 363.259 2.657 10 10 FFCEMO Cc1[nH+]ccn1C[C@@H]1CCCN1C(=O)NCc1ccc2c(c1)CCCN2C ZINC000176038924 509288859 /nfs/dbraw/zinc/28/88/59/509288859.db2.gz ACHQEYLBYURGPR-IBGZPJMESA-N 1 1 367.497 2.948 10 10 FFCEMO COc1cc(Br)cc(CN2CCC[N@H+](C3CC3)CC2)c1O ZINC000179728565 509593227 /nfs/dbraw/zinc/59/32/27/509593227.db2.gz NEDBHOKOBGBTND-UHFFFAOYSA-N 1 1 355.276 2.833 10 10 FFCEMO C[C@@H]1C[N@H+](C2CCN(Cc3cc(Br)ccc3O)CC2)CCO1 ZINC000092078567 508041340 /nfs/dbraw/zinc/04/13/40/508041340.db2.gz NNLFESUTWKZWBJ-CYBMUJFWSA-N 1 1 369.303 2.840 10 10 FFCEMO C[C@@H]1CN(C2CC[NH+](Cc3cc(Br)ccc3O)CC2)CCO1 ZINC000092078567 508041345 /nfs/dbraw/zinc/04/13/45/508041345.db2.gz 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2.739 10 10 FFCEMO COc1cc(Cl)cc(CN2CCC([N@H+]3CCO[C@H](C)C3)CC2)c1O ZINC000184682268 510459104 /nfs/dbraw/zinc/45/91/04/510459104.db2.gz AQVHPEFSZZSAQM-CYBMUJFWSA-N 1 1 354.878 2.739 10 10 FFCEMO COc1cc(O)c(C[N@@H+]2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)cc1OC ZINC000180778684 510103801 /nfs/dbraw/zinc/10/38/01/510103801.db2.gz UYVXFDQDCQNUAK-CZUORRHYSA-N 1 1 365.376 2.996 10 10 FFCEMO COc1cc(O)c(C[N@H+]2C[C@H](O)C[C@@H]2c2cc(F)ccc2F)cc1OC ZINC000180778684 510103806 /nfs/dbraw/zinc/10/38/06/510103806.db2.gz UYVXFDQDCQNUAK-CZUORRHYSA-N 1 1 365.376 2.996 10 10 FFCEMO COc1cccc(CNC(=O)N[C@H]2CC[N@@H+](C)[C@@H]2c2ccccc2)c1O ZINC000247967786 509204330 /nfs/dbraw/zinc/20/43/30/509204330.db2.gz FCXKVFRLCCLILQ-FUHWJXTLSA-N 1 1 355.438 2.645 10 10 FFCEMO C[C@@H]([NH2+][C@@H](C)c1nnc2n1CCCC2)c1ccc(N2CCC(O)CC2)cc1 ZINC000130794675 508847567 /nfs/dbraw/zinc/84/75/67/508847567.db2.gz MGFHBXQLBUXDCR-CVEARBPZSA-N 1 1 369.513 2.987 10 10 FFCEMO CCOc1cccc(C[N@@H+](C)C2CCN(CCn3cccn3)CC2)c1O ZINC000121209292 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359.449 2.748 10 10 FFCEMO Cc1nn(C)c(C)c1[C@@H]1CCC[N@H+]1CC(=O)NCc1ccc(N(C)C)cc1 ZINC000106209434 508398065 /nfs/dbraw/zinc/39/80/65/508398065.db2.gz FVRVGBHJSALPJU-IBGZPJMESA-N 1 1 369.513 2.556 10 10 FFCEMO Cc1nn(C)c(C)c1[C@@H]1CCC[N@@H+]1CC(=O)NCc1ccc(N(C)C)cc1 ZINC000106209434 508398066 /nfs/dbraw/zinc/39/80/66/508398066.db2.gz FVRVGBHJSALPJU-IBGZPJMESA-N 1 1 369.513 2.556 10 10 FFCEMO Cc1noc([C@@H](C)N2CC[NH+](Cc3cc(Cl)cc(C)c3O)CC2)n1 ZINC000180101544 509752645 /nfs/dbraw/zinc/75/26/45/509752645.db2.gz HFFUAURNHJBTPE-GFCCVEGCSA-N 1 1 350.850 2.924 10 10 FFCEMO C[N@H+]1CCC[C@H]2CN(C(=O)NCc3ccc(N4CCCC4)cc3)CC[C@H]21 ZINC000247304523 510856290 /nfs/dbraw/zinc/85/62/90/510856290.db2.gz UYKCVKWIJYNRNU-AZUAARDMSA-N 1 1 356.514 2.913 10 10 FFCEMO C[N@@H+]1CC[C@H](NC(=O)/C=C/c2ccc(O)c(O)c2)[C@H]1c1ccc(F)c(F)c1 ZINC000245717473 510105628 /nfs/dbraw/zinc/10/56/28/510105628.db2.gz OGZYPWIYCRXIRA-FTFNAICUSA-N 1 1 374.387 2.951 10 10 FFCEMO 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/nfs/dbraw/zinc/28/24/79/508282479.db2.gz WJZNPUNWEACSTI-HNNXBMFYSA-N 1 1 371.481 2.737 10 10 FFCEMO COc1ccc(O)c(C[N@@H+](C)C[C@@H](c2cccs2)N2CCOCC2)c1 ZINC000180114876 509760777 /nfs/dbraw/zinc/76/07/77/509760777.db2.gz KCFMLUSCFZQRNC-KRWDZBQOSA-N 1 1 362.495 2.968 10 10 FFCEMO CCOCC[N@H+]1CCN(Cc2cc(Br)ccc2O)C[C@H]1C ZINC000245746786 729575333 /nfs/dbraw/zinc/57/53/33/729575333.db2.gz MWSLRXUOOCPKEY-CYBMUJFWSA-N 1 1 357.292 2.697 10 10 FFCEMO CC[C@@H]1C[N@H+]2CCC[C@H]2CN1C(=O)NCCCSc1nccs1 ZINC000247385788 729597368 /nfs/dbraw/zinc/59/73/68/729597368.db2.gz IFRJHIHOFXJIKS-KGLIPLIRSA-N 1 1 354.545 2.894 10 10 FFCEMO CC(=O)c1cc(F)cc(C[N@@H+]2CCCN(c3ccc(C)nn3)CC2)c1O ZINC000175644136 510709298 /nfs/dbraw/zinc/70/92/98/510709298.db2.gz LTBBGEOLHRBTPS-UHFFFAOYSA-N 1 1 358.417 2.545 10 10 FFCEMO CC(=O)c1cc(F)cc(C[N@H+]2CCCN(c3ccc(C)nn3)CC2)c1O ZINC000175644136 510709302 /nfs/dbraw/zinc/70/93/02/510709302.db2.gz LTBBGEOLHRBTPS-UHFFFAOYSA-N 1 1 358.417 2.545 10 10 FFCEMO CCOc1ccc(O)c(C[NH+]2CCN([C@@H](C)c3nc(CC)no3)CC2)c1 ZINC000121411510 509172585 /nfs/dbraw/zinc/17/25/85/509172585.db2.gz QGIYQXCWUQABBG-AWEZNQCLSA-N 1 1 360.458 2.615 10 10 FFCEMO COc1cccc(CNC(=O)N[C@@H](C)C[N@@H+](C)Cc2ccccc2)c1O ZINC000181062273 510264739 /nfs/dbraw/zinc/26/47/39/510264739.db2.gz GFVNZULVRBPDRH-HNNXBMFYSA-N 1 1 357.454 2.721 10 10 FFCEMO CCOCC[N@H+]1CCN(Cc2cc(Br)ccc2O)C[C@@H]1C ZINC000120862234 728616447 /nfs/dbraw/zinc/61/64/47/728616447.db2.gz MWSLRXUOOCPKEY-ZDUSSCGKSA-N 1 1 357.292 2.697 10 10 FFCEMO CC[C@H]1C[N@H+]2CCC[C@H]2CN1C(=O)NCCCSc1nccs1 ZINC000247385782 729597345 /nfs/dbraw/zinc/59/73/45/729597345.db2.gz IFRJHIHOFXJIKS-KBPBESRZSA-N 1 1 354.545 2.894 10 10 FFCEMO COc1cc(Br)cc(C[N@H+]2CC[C@@H](c3cnn(C)c3)C2)c1O ZINC000128379126 508585008 /nfs/dbraw/zinc/58/50/08/508585008.db2.gz FINZVYICNVZEMU-LLVKDONJSA-N 1 1 366.259 2.886 10 10 FFCEMO Cc1nc(CN2CCC[N@@H+](Cc3cc4c(cc3O)OCO4)CC2)cs1 ZINC000157257830 508544042 /nfs/dbraw/zinc/54/40/42/508544042.db2.gz QPHUZTBKKKRVTN-UHFFFAOYSA-N 1 1 361.467 2.594 10 10 FFCEMO COc1cccc(CNC(=O)N[C@@H]2CC[N@@H+](C)[C@@H]2c2ccccc2)c1O ZINC000247967788 509204678 /nfs/dbraw/zinc/20/46/78/509204678.db2.gz FCXKVFRLCCLILQ-SJLPKXTDSA-N 1 1 355.438 2.645 10 10 FFCEMO C[C@@H]1C[N@@H+](Cc2ccccn2)CC[C@@H]1NC(=O)/C=C/c1ccc(O)c(O)c1 ZINC000181093259 510273865 /nfs/dbraw/zinc/27/38/65/510273865.db2.gz QZDIVJKXTJZCSH-OUEBKFTGSA-N 1 1 367.449 2.533 10 10 FFCEMO Cc1ccc(C)n1-c1ccsc1C(=O)N1CC[N@@H+](C[C@H](C)O)[C@H](C)C1 ZINC000246765422 729590455 /nfs/dbraw/zinc/59/04/55/729590455.db2.gz PAZFBOAMBCADQM-CVEARBPZSA-N 1 1 361.511 2.683 10 10 FFCEMO Cc1ccc(C)n1-c1ccsc1C(=O)N1CC[N@H+](C[C@H](C)O)[C@H](C)C1 ZINC000246765422 729590457 /nfs/dbraw/zinc/59/04/57/729590457.db2.gz PAZFBOAMBCADQM-CVEARBPZSA-N 1 1 361.511 2.683 10 10 FFCEMO Cc1nc2n(n1)CCC[C@@H]2[NH2+][C@@H](C)c1ccc(N2CCOCC2)c(F)c1 ZINC000090227610 507915681 /nfs/dbraw/zinc/91/56/81/507915681.db2.gz RCFKSQIRDNFTHP-GUYCJALGSA-N 1 1 359.449 2.748 10 10 FFCEMO c1ccc(NC[C@H]2CC[N@@H+](Cc3ccc(N4CCOCC4)cc3)C2)nc1 ZINC000092812617 508102144 /nfs/dbraw/zinc/10/21/44/508102144.db2.gz QMMMENOJEDCDRS-LJQANCHMSA-N 1 1 352.482 2.852 10 10 FFCEMO Cc1nn(C)c(C)c1[C@H]1CCC[N@H+]1CC(=O)NCc1ccc(N(C)C)cc1 ZINC000106209435 508397866 /nfs/dbraw/zinc/39/78/66/508397866.db2.gz FVRVGBHJSALPJU-LJQANCHMSA-N 1 1 369.513 2.556 10 10 FFCEMO Cc1nn(C)c(C)c1[C@H]1CCC[N@@H+]1CC(=O)NCc1ccc(N(C)C)cc1 ZINC000106209435 508397867 /nfs/dbraw/zinc/39/78/67/508397867.db2.gz FVRVGBHJSALPJU-LJQANCHMSA-N 1 1 369.513 2.556 10 10 FFCEMO Oc1ccc(Br)cc1C[N@H+]1CCC[C@H](Cn2cncn2)C1 ZINC000128597142 508616702 /nfs/dbraw/zinc/61/67/02/508616702.db2.gz XPVSPYBPGGFWJI-LBPRGKRZSA-N 1 1 351.248 2.658 10 10 FFCEMO Cc1[nH+]ccn1C[C@@H]1CCCN1C(=O)NCc1ccc(N(C)C)c(F)c1 ZINC000176036985 509286766 /nfs/dbraw/zinc/28/67/66/509286766.db2.gz DGFWOADLNCHHQC-INIZCTEOSA-N 1 1 359.449 2.771 10 10 FFCEMO O=C(c1cccc(O)c1O)N1C[C@@H]2CC[N@@H+](Cc3ccccc3)C[C@H]2C1 ZINC000368593579 513015956 /nfs/dbraw/zinc/01/59/56/513015956.db2.gz PCXLFXLPYQDGAV-IRXDYDNUSA-N 1 1 352.434 2.692 10 10 FFCEMO CCOc1cccc(C[NH+]2CCN([C@@H](C)c3nc(CC)no3)CC2)c1O ZINC000121379933 509170534 /nfs/dbraw/zinc/17/05/34/509170534.db2.gz HFXXWJGQQQNZPX-AWEZNQCLSA-N 1 1 360.458 2.615 10 10 FFCEMO Oc1cc2c(cc1CNC[C@H]1C[N@H+](Cc3ccccc3)CCCO1)OCO2 ZINC000192354707 509478368 /nfs/dbraw/zinc/47/83/68/509478368.db2.gz GFHTZMPNDFNYKB-SFHVURJKSA-N 1 1 370.449 2.502 10 10 FFCEMO Oc1cc2c(cc1CNC[C@H]1C[N@@H+](Cc3ccccc3)CCCO1)OCO2 ZINC000192354707 509478374 /nfs/dbraw/zinc/47/83/74/509478374.db2.gz GFHTZMPNDFNYKB-SFHVURJKSA-N 1 1 370.449 2.502 10 10 FFCEMO C[C@H]1C[N@@H+](Cc2ccccn2)CC[C@H]1NC(=O)N(C)Cc1ccccc1O ZINC000246871012 510720741 /nfs/dbraw/zinc/72/07/41/510720741.db2.gz FLGFXMSGGCIVHL-QFBILLFUSA-N 1 1 368.481 2.839 10 10 FFCEMO Cc1nc2n(n1)CCC[C@@H]2[NH2+][C@H](C)c1ccc(N2CCOCC2)c(F)c1 ZINC000090227613 507915698 /nfs/dbraw/zinc/91/56/98/507915698.db2.gz RCFKSQIRDNFTHP-DYVFJYSZSA-N 1 1 359.449 2.748 10 10 FFCEMO CC(=O)c1cc(F)cc(C[N@H+]2CC[C@H]3[C@H](CCC(=O)N3C3CC3)C2)c1O ZINC000119910418 508888556 /nfs/dbraw/zinc/88/85/56/508888556.db2.gz IZHOECUYPYFOLS-ACJLOTCBSA-N 1 1 360.429 2.709 10 10 FFCEMO Cc1nc(C[C@@H]2CCC[N@@H+](Cc3ccc(N4CCOCC4)cc3)C2)no1 ZINC000092813952 508102353 /nfs/dbraw/zinc/10/23/53/508102353.db2.gz CAQVMTCZFDCEFR-SFHVURJKSA-N 1 1 356.470 2.669 10 10 FFCEMO CN(C)c1ccc(CNC(=O)N2CCC(Cc3[nH+]ccn3C)CC2)cc1F ZINC000128772257 508641594 /nfs/dbraw/zinc/64/15/94/508641594.db2.gz XIGZNYVAOKJVIU-UHFFFAOYSA-N 1 1 373.476 2.790 10 10 FFCEMO CC(=O)c1cc(Cl)cc(C[N@H+](C)CC2CC[NH+](C[C@H](C)O)CC2)c1[O-] ZINC000177133257 509892231 /nfs/dbraw/zinc/89/22/31/509892231.db2.gz WXYPMRUPHVXTSH-ZDUSSCGKSA-N 1 1 368.905 2.773 10 10 FFCEMO CC[N@@H+]1C[C@H]2[C@@H](C1)[C@@H](c1cc(F)ccc1O)N[C@]2(CO)c1ccccc1 ZINC000065527664 221231685 /nfs/dbraw/zinc/23/16/85/221231685.db2.gz NJSIIIFDLWEPBO-KOUHRCEDSA-N 1 1 356.441 2.631 10 10 FFCEMO Oc1cc2c(cc1CNC[C@@H]1C[N@H+](Cc3ccccc3)CCCO1)OCO2 ZINC000192354701 509477126 /nfs/dbraw/zinc/47/71/26/509477126.db2.gz GFHTZMPNDFNYKB-GOSISDBHSA-N 1 1 370.449 2.502 10 10 FFCEMO Oc1cc2c(cc1CNC[C@@H]1C[N@@H+](Cc3ccccc3)CCCO1)OCO2 ZINC000192354701 509477136 /nfs/dbraw/zinc/47/71/36/509477136.db2.gz GFHTZMPNDFNYKB-GOSISDBHSA-N 1 1 370.449 2.502 10 10 FFCEMO CC(=O)c1cc(Cl)cc(C[N@H+](C)CC2CC[NH+](C[C@@H](C)O)CC2)c1[O-] ZINC000177133269 509891892 /nfs/dbraw/zinc/89/18/92/509891892.db2.gz WXYPMRUPHVXTSH-CYBMUJFWSA-N 1 1 368.905 2.773 10 10 FFCEMO Cc1nc(CN2CCC[N@@H+](Cc3cc(Cl)cc(C)c3O)CC2)no1 ZINC000183395803 509759716 /nfs/dbraw/zinc/75/97/16/509759716.db2.gz QOMRPTYSWBDLSB-UHFFFAOYSA-N 1 1 350.850 2.753 10 10 FFCEMO COc1cc(O)c(C[N@H+]2CC[C@H](CN(C)Cc3cccnc3)C2)cc1OC ZINC000190487856 510160963 /nfs/dbraw/zinc/16/09/63/510160963.db2.gz IDPJARFSNKDDSO-QGZVFWFLSA-N 1 1 371.481 2.758 10 10 FFCEMO CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@H](Cn3nc(C)nc3C)C2)c1O ZINC000175651377 510713873 /nfs/dbraw/zinc/71/38/73/510713873.db2.gz HHKJSINEIIAEKC-HNNXBMFYSA-N 1 1 360.433 2.854 10 10 FFCEMO Cc1ccc(C)n1-c1ccsc1C(=O)N1CC[N@@H+](C[C@@H](C)O)[C@H](C)C1 ZINC000174317312 729068891 /nfs/dbraw/zinc/06/88/91/729068891.db2.gz PAZFBOAMBCADQM-HZPDHXFCSA-N 1 1 361.511 2.683 10 10 FFCEMO Cc1ccc(C)n1-c1ccsc1C(=O)N1CC[N@H+](C[C@@H](C)O)[C@H](C)C1 ZINC000174317312 729068894 /nfs/dbraw/zinc/06/88/94/729068894.db2.gz PAZFBOAMBCADQM-HZPDHXFCSA-N 1 1 361.511 2.683 10 10 FFCEMO Cc1cnn([C@H]2CCC[N@H+](CC(=O)N(C)Cc3ccc(N(C)C)cc3)C2)c1 ZINC000171529249 510210792 /nfs/dbraw/zinc/21/07/92/510210792.db2.gz GRCULTHWXQHVGY-FQEVSTJZSA-N 1 1 369.513 2.553 10 10 FFCEMO CC(=O)c1cc(F)cc(C[N@H+]2CCC[C@@H](Cn3nc(C)nc3C)C2)c1O ZINC000175651354 510713825 /nfs/dbraw/zinc/71/38/25/510713825.db2.gz HHKJSINEIIAEKC-OAHLLOKOSA-N 1 1 360.433 2.854 10 10 FFCEMO COc1cccc(C[N@@H+](C)C[C@@H](c2cccs2)N2CCOCC2)c1O ZINC000121734246 508406696 /nfs/dbraw/zinc/40/66/96/508406696.db2.gz UZFILSCZANMJOR-INIZCTEOSA-N 1 1 362.495 2.968 10 10 FFCEMO O=C(c1cccc2c1C(=O)c1ccccc1C2=O)N1CC[C@H]([NH+]2CCCC2)C1 ZINC000175338669 510596380 /nfs/dbraw/zinc/59/63/80/510596380.db2.gz WMSKZSCXTCIMBK-HNNXBMFYSA-N 1 1 374.440 2.772 10 10 FFCEMO CC[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)NCCCSc1nccs1 ZINC000154583687 728807299 /nfs/dbraw/zinc/80/72/99/728807299.db2.gz IFRJHIHOFXJIKS-ZIAGYGMSSA-N 1 1 354.545 2.894 10 10 FFCEMO C[C@H]1C[N@@H+](Cc2ccccn2)CC[C@@H]1NC(=O)N(C)Cc1ccccc1O ZINC000116569641 508531419 /nfs/dbraw/zinc/53/14/19/508531419.db2.gz FLGFXMSGGCIVHL-LPHOPBHVSA-N 1 1 368.481 2.839 10 10 FFCEMO COc1cc(Cl)cc(C[N@H+]2CCCN(c3ccc(C)nn3)CC2)c1O ZINC000184689745 510464658 /nfs/dbraw/zinc/46/46/58/510464658.db2.gz ROLLALFCZDLABY-UHFFFAOYSA-N 1 1 362.861 2.865 10 10 FFCEMO O=S(=O)([C@@H]1CC[N@H+](Cc2c(O)ccc3ccccc32)C1)N1CCCC1 ZINC000131332907 508918140 /nfs/dbraw/zinc/91/81/40/508918140.db2.gz KMKANNRBTYABLZ-MRXNPFEDSA-N 1 1 360.479 2.545 10 10 FFCEMO CC[C@@H]1CN(Cc2cc(Cl)cc(C(C)=O)c2O)CC[N@H+]1C[C@@H](C)O ZINC000177130103 729129116 /nfs/dbraw/zinc/12/91/16/729129116.db2.gz HZUSEMXSFLSFSD-MLGOLLRUSA-N 1 1 354.878 2.525 10 10 FFCEMO C[C@@H]([NH2+][C@@H](C)c1nnc2n1CCCC2)c1ccc(N2CCOCC2)cc1 ZINC000130761327 508842755 /nfs/dbraw/zinc/84/27/55/508842755.db2.gz KESIDNJHIZPKQJ-CVEARBPZSA-N 1 1 355.486 2.863 10 10 FFCEMO C[C@@H]1C[N@@H+](Cc2ccccn2)CC[C@H]1NC(=O)N(C)Cc1ccccc1O ZINC000246871040 510721161 /nfs/dbraw/zinc/72/11/61/510721161.db2.gz FLGFXMSGGCIVHL-VQIMIIECSA-N 1 1 368.481 2.839 10 10 FFCEMO COc1cccc(CNC(=O)NC2CCN(c3cccc(C)[nH+]3)CC2)c1O ZINC000074304549 508009101 /nfs/dbraw/zinc/00/91/01/508009101.db2.gz WKAPRCIIEIQHFO-UHFFFAOYSA-N 1 1 370.453 2.572 10 10 FFCEMO CCCOc1ccc(C[N@H+]2CCC[C@H]([C@@H](O)c3nccn3C)C2)c(O)c1 ZINC000247284099 510855465 /nfs/dbraw/zinc/85/54/65/510855465.db2.gz YTEGJCPJWAKSSH-QFBILLFUSA-N 1 1 359.470 2.860 10 10 FFCEMO C[N@H+]1CCC[C@@H]2CN(C(=O)NCc3ccc(N4CCCC4)cc3)CC[C@H]21 ZINC000247304531 510856236 /nfs/dbraw/zinc/85/62/36/510856236.db2.gz UYKCVKWIJYNRNU-UYAOXDASSA-N 1 1 356.514 2.913 10 10 FFCEMO