smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@H](NC(=O)Cc1cnc[nH]1)C2 ZINC000001482734 561675743 /nfs/dbraw/zinc/67/57/43/561675743.db2.gz VQAVBHLGXVZOKM-ATEJDMMGSA-N 0 1 510.704 3.573 1 0 KHAFMN COC(=O)NC(=O)CC1c2cc(F)ccc2C(=O)N(Cc2nc3cc(C(F)(F)F)ccc3s2)C1=O ZINC000001483039 561675800 /nfs/dbraw/zinc/67/58/00/561675800.db2.gz PMSLFEONEVCHNT-CQSZACIVSA-N 0 1 509.437 3.993 1 0 KHAFMN CCN(CC)CC(=O)Nc1c(C(N)=O)nnn1Cc1cc(Cl)c(C(=O)c2ccc(Cl)cc2)c(Cl)c1 ZINC000001650821 561678509 /nfs/dbraw/zinc/67/85/09/561678509.db2.gz KNFGAMLXOGQFLD-UHFFFAOYSA-N 0 1 537.835 3.897 1 0 KHAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccc(O)cc2)cc1)c1ccc(Br)cc1 ZINC000002002749 561680370 /nfs/dbraw/zinc/68/03/70/561680370.db2.gz VMAXOLZYDATUED-NRFANRHFSA-N 0 1 521.433 3.528 1 0 KHAFMN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1cnc[nH]1)C2 ZINC000003777438 561682217 /nfs/dbraw/zinc/68/22/17/561682217.db2.gz VQAVBHLGXVZOKM-RASJMTDNSA-N 0 1 510.704 3.573 1 0 in-vitro KHAFMN COC(=O)NC(=O)CC1c2cc(F)ccc2C(=O)N(Cc2nc3cc(C(F)(F)F)ccc3s2)C1=O ZINC000003788622 561682384 /nfs/dbraw/zinc/68/23/84/561682384.db2.gz PMSLFEONEVCHNT-AWEZNQCLSA-N 0 1 509.437 3.993 1 0 KHAFMN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)N(CCc1cnc[nH]1)CCS(C)(=O)=O)C2 ZINC000003923117 561686005 /nfs/dbraw/zinc/68/60/05/561686005.db2.gz XOPKLRFXUQYBBS-DUIWDDNPSA-N 0 1 645.892 3.513 1 0 KHAFMN CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1 ZINC000003925965 561686646 /nfs/dbraw/zinc/68/66/46/561686646.db2.gz GLLQEDWASQJONE-LICLKQGHSA-N 0 1 567.733 3.709 1 0 KHAFMN CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C[C@H](C)c1ccccc1 ZINC000003932059 561687757 /nfs/dbraw/zinc/68/77/57/561687757.db2.gz MJLGUTZCFJYYLS-MCNYKVIWSA-N 0 1 526.722 3.854 1 0 KHAFMN CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2cc(F)ccc2[nH]1 ZINC000003937122 561688673 /nfs/dbraw/zinc/68/86/73/561688673.db2.gz GQORGUOHDKHJIQ-MNUOIFNESA-N 0 1 541.668 3.594 1 0 KHAFMN NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 ZINC000003937540 561688716 /nfs/dbraw/zinc/68/87/16/561688716.db2.gz CVFCJLILVAMXQM-IMKBVMFZSA-N 0 1 670.770 3.800 1 0 KHAFMN COC1CCN(CCNC(=O)c2nc(NC(=O)c3ccc(NC(=O)c4cc(NC(=O)c5cc6ccccc6cn5)cn4C)cc3)cn2C)CC1 ZINC000003939972 561689162 /nfs/dbraw/zinc/68/91/62/561689162.db2.gz MZWDOQAMQTXGQJ-UHFFFAOYSA-N 0 1 677.766 3.904 1 0 KHAFMN Cn1cc(NC(=O)c2cc3cc4c(cc3s2)OCO4)cc1C(=O)Nc1ccc(C(=O)Nc2cn(C)c(C(=O)NCCN3CCC(O)CC3)n2)cc1 ZINC000003940081 561689208 /nfs/dbraw/zinc/68/92/08/561689208.db2.gz YCZAFAZLZYXUJY-UHFFFAOYSA-N 0 1 712.789 3.645 1 0 KHAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@]1(O)CCN([C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)C1 ZINC000003944220 561689749 /nfs/dbraw/zinc/68/97/49/561689749.db2.gz NXJBGBMSUYPTGF-NJSKGKFKSA-N 0 1 585.745 3.945 1 0 KHAFMN Cn1c2ccc(Cl)cc2n(C2CCN(C[C@@H](O)Cn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC2)c1=O ZINC000003992203 561693481 /nfs/dbraw/zinc/69/34/81/561693481.db2.gz QXIOGFFGXFJNOS-HSZRJFAPSA-N 0 1 667.154 3.891 1 0 KHAFMN CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C)[C@H](C(C)C)Oc2ccc(cc2)/C=C\NC1=O ZINC000004098483 560195779 /nfs/dbraw/zinc/19/57/79/560195779.db2.gz ZNUMAFXIQXNMMH-UZFRKIFNSA-N 0 1 573.738 3.860 1 0 in-vitro KHAFMN CCCOc1ccc(S(=O)(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc2c3c[nH]nc3nc(NCc3ccc(F)cc3)c2c(=O)[nH]1 ZINC000004633217 561695121 /nfs/dbraw/zinc/69/51/21/561695121.db2.gz AHPXICLKUGGTTI-HXUWFJFHSA-N 0 1 620.711 3.726 1 0 KHAFMN CN(CCNC(=O)c1[nH]nc2c1ccc1ccccc21)CCNC(=O)c1[nH]nc2c1ccc1ccccc21 ZINC000005801203 561698305 /nfs/dbraw/zinc/69/83/05/561698305.db2.gz VINRVJKYGRYUIL-UHFFFAOYSA-N 0 1 505.582 3.837 1 0 KHAFMN CCOC(=O)c1sc([N-]c2nc3c(c(N4CC[NH+](C)CC4)n2)CCN3Cc2cc(OC)c(OC)c(OC)c2)nc1C ZINC000006733307 561703197 /nfs/dbraw/zinc/70/31/97/561703197.db2.gz GTMHFFSKLZXYRC-UHFFFAOYSA-N 0 1 583.715 3.502 1 0 KHAFMN CS(=O)(=O)N1CCC(Oc2ccc(NC/C=C/c3cc(C(N)=[NH2+])ccc3[O-])cc2C(F)(F)F)CC1 ZINC000013441123 561712714 /nfs/dbraw/zinc/71/27/14/561712714.db2.gz CRUGEYOXRXIBLR-NSCUHMNNSA-N 0 1 512.554 3.623 1 0 KHAFMN Cc1cc(C(=O)N2C[C@@H](C)N[C@H](C)C2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21 ZINC000013445454 561713098 /nfs/dbraw/zinc/71/30/98/561713098.db2.gz WVDAQTVGUQLXLW-HCWKHTBGSA-N 0 1 509.973 3.964 1 0 KHAFMN Cc1cc(C(=O)N2C[C@@H](C)N[C@@H](C)C2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21 ZINC000013445457 561713073 /nfs/dbraw/zinc/71/30/73/561713073.db2.gz WVDAQTVGUQLXLW-TZZOCQFFSA-N 0 1 509.973 3.964 1 0 KHAFMN Cc1cc(C(=O)N2C[C@H](C)N[C@@H](C)C2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21 ZINC000013445460 561713068 /nfs/dbraw/zinc/71/30/68/561713068.db2.gz WVDAQTVGUQLXLW-RJLQUFMYSA-N 0 1 509.973 3.964 1 0 KHAFMN O=C([O-])C[C@@H]1CCN(CC(=O)NCC2CCC(Nc3[nH]c4ccccc4[nH+]3)CC2)C(=O)c2ccccc21 ZINC000013478079 561714792 /nfs/dbraw/zinc/71/47/92/561714792.db2.gz CUCPNSCJNRCZCA-GPJFCIFZSA-N 0 1 503.603 3.754 1 0 KHAFMN O=C([O-])C[C@H]1CCN(CC(=O)NCC2CCC(Nc3[nH]c4ccccc4[nH+]3)CC2)C(=O)c2ccccc21 ZINC000013478081 561714810 /nfs/dbraw/zinc/71/48/10/561714810.db2.gz CUCPNSCJNRCZCA-IOJLRTSASA-N 0 1 503.603 3.754 1 0 KHAFMN O=C(NC1CCCCC1)N1CCN(c2ccc(N(Cc3cnc[nH]3)S(=O)(=O)c3ccccc3)cc2)CC1 ZINC000013489396 561715733 /nfs/dbraw/zinc/71/57/33/561715733.db2.gz LKPBGOKCIKHSRO-UHFFFAOYSA-N 0 1 522.675 3.970 1 0 KHAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000013492582 561716421 /nfs/dbraw/zinc/71/64/21/561716421.db2.gz VFBRUMHJLLKXHR-IKEVSXELSA-N 0 1 501.671 3.917 1 0 KHAFMN CCCCOc1ccc(S(=O)(=O)N2CC(NC[C@H](O)COc3cccc4[nH]c5ccccc5c43)C2)cc1 ZINC000013534475 561717859 /nfs/dbraw/zinc/71/78/59/561717859.db2.gz PXGAAXILIXQZCL-NRFANRHFSA-N 0 1 523.655 3.902 1 0 KHAFMN CCCCOc1ccccc1N1CCN(Cc2nc3c(cccc3C(=O)N[C@@H]3CN4CCC3CC4)[nH]2)CC1 ZINC000013539219 561718175 /nfs/dbraw/zinc/71/81/75/561718175.db2.gz KKNDNGKMDFYCPN-RUZDIDTESA-N 0 1 516.690 3.888 1 0 KHAFMN CCCCOc1ccccc1N1CCN(Cc2nc3c(cccc3C(=O)N[C@H]3CN4CCC3CC4)[nH]2)CC1 ZINC000013539221 561718180 /nfs/dbraw/zinc/71/81/80/561718180.db2.gz KKNDNGKMDFYCPN-VWLOTQADSA-N 0 1 516.690 3.888 1 0 KHAFMN O=C(N[C@@H]1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)nc21 ZINC000013539223 561718184 /nfs/dbraw/zinc/71/81/84/561718184.db2.gz HTLOUDJCVAHFCL-HSZRJFAPSA-N 0 1 512.580 3.728 1 0 KHAFMN O=C(N[C@H]1CN2CCC1CC2)c1cccc2[nH]c(CN3CCN(c4cccc(C(F)(F)F)c4)CC3)nc21 ZINC000013539226 561718161 /nfs/dbraw/zinc/71/81/61/561718161.db2.gz HTLOUDJCVAHFCL-QHCPKHFHSA-N 0 1 512.580 3.728 1 0 KHAFMN COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](C)NCc3ccccn3)c2=O)c1 ZINC000013553277 561718324 /nfs/dbraw/zinc/71/83/24/561718324.db2.gz OPBYZYBHFFPQKX-GOSISDBHSA-N 0 1 506.553 3.894 1 0 KHAFMN COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NCc3ccccn3)c2=O)c1 ZINC000013553278 561718293 /nfs/dbraw/zinc/71/82/93/561718293.db2.gz OPBYZYBHFFPQKX-SFHVURJKSA-N 0 1 506.553 3.894 1 0 KHAFMN Cc1c(C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C[C@H](O)CN1CCN(c2ccccc2C)CC1 ZINC000013555964 561718689 /nfs/dbraw/zinc/71/86/89/561718689.db2.gz VMAGTGDEAZSKOW-HHHXNRCGSA-N 0 1 510.638 3.670 1 0 KHAFMN Cc1c(C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C[C@@H](O)CN1CCN(c2ccccc2C)CC1 ZINC000013555965 561718686 /nfs/dbraw/zinc/71/86/86/561718686.db2.gz VMAGTGDEAZSKOW-MHZLTWQESA-N 0 1 510.638 3.670 1 0 KHAFMN Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)cc2S(C)(=O)=O)c1Cl ZINC000013560316 561719731 /nfs/dbraw/zinc/71/97/31/561719731.db2.gz CAMTYBNKRSCYOA-UHFFFAOYSA-N 0 1 504.011 3.771 1 0 KHAFMN O=C(Nc1cccc2c1C(=O)c1c-2n[nH]c1-c1ccc(C(=O)N2CCCCCC2)s1)NN1CCOCC1 ZINC000013588767 561721210 /nfs/dbraw/zinc/72/12/10/561721210.db2.gz TUYLMRPURJKRHR-UHFFFAOYSA-N 0 1 520.615 3.735 1 0 KHAFMN CC(C)c1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1 ZINC000013589357 561721347 /nfs/dbraw/zinc/72/13/47/561721347.db2.gz AKFRORBIZCPZBM-LJQANCHMSA-N 0 1 527.597 3.714 1 0 KHAFMN CCC(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1 ZINC000013589363 561721353 /nfs/dbraw/zinc/72/13/53/561721353.db2.gz FSPZCIKEKYKFNG-HXUWFJFHSA-N 0 1 529.657 3.826 1 0 KHAFMN NCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1 ZINC000013611522 561721992 /nfs/dbraw/zinc/72/19/92/561721992.db2.gz JPKDFYYSRDZYIY-UHFFFAOYSA-N 0 1 500.416 3.650 1 0 KHAFMN CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@H](NC(=O)Cc1cnc[nH]1)C2 ZINC000013731690 561725151 /nfs/dbraw/zinc/72/51/51/561725151.db2.gz VQAVBHLGXVZOKM-YBZFOXLFSA-N 0 1 510.704 3.573 1 0 KHAFMN CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)c1nccs1 ZINC000013737688 561725699 /nfs/dbraw/zinc/72/56/99/561725699.db2.gz XRDBUUNOOLWBAO-NEWJYFPISA-N 0 1 500.709 3.733 1 0 KHAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)NCc1ccccc1 ZINC000013744833 561726637 /nfs/dbraw/zinc/72/66/37/561726637.db2.gz RYBLZEYRJKWPMC-OYUWMTPXSA-N 0 1 503.643 3.958 1 0 KHAFMN COc1ccc([C@@H]2[C@@H](C(=O)[O-])[C@H](c3ccc4c(c3)OCO4)C[N@H+]2CC(=O)N(C)Cc2ccccc2)cc1 ZINC000013746935 561726888 /nfs/dbraw/zinc/72/68/88/561726888.db2.gz QPPFTTIHCGSDAS-MXSCXNJPSA-N 0 1 502.567 3.924 1 0 KHAFMN Cc1nn(C)c2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccccc4OCC(F)(F)F)CC3)c12 ZINC000013764597 561728289 /nfs/dbraw/zinc/72/82/89/561728289.db2.gz BSUZYOKJXFBXNY-UHFFFAOYSA-N 0 1 533.599 3.544 1 0 KHAFMN Cc1noc2ncc(C(=O)N(C)C)c(NCCCN3CCN(c4ccccc4OCC(F)(F)F)CC3)c12 ZINC000013764605 561728248 /nfs/dbraw/zinc/72/82/48/561728248.db2.gz ZRJVAAUGVXMZKM-UHFFFAOYSA-N 0 1 520.556 3.798 1 0 KHAFMN CCCN(CC[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1c1ccc(OC)cc1)S(=O)(=O)CCC ZINC000013765586 561728425 /nfs/dbraw/zinc/72/84/25/561728425.db2.gz ACFKURGLCFFKSZ-RCXJIHSJSA-N 0 1 532.659 3.717 1 0 KHAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCC1OCCCO1 ZINC000013780898 561729288 /nfs/dbraw/zinc/72/92/88/561729288.db2.gz VFGAMOVSTAXQPU-UMTXDNHDSA-N 0 1 518.651 3.856 1 0 KHAFMN CCCCN(CCCC)C(=O)C[N@H+]1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)[O-])[C@@H]1CCCC1OCCO1 ZINC000013780899 561729335 /nfs/dbraw/zinc/72/93/35/561729335.db2.gz XTWOCKNOYHCLDP-UMTXDNHDSA-N 0 1 518.651 3.856 1 0 KHAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000013802635 561730944 /nfs/dbraw/zinc/73/09/44/561730944.db2.gz VFBRUMHJLLKXHR-FZOJFBDTSA-N 0 1 501.671 3.917 1 0 KHAFMN C[C@@](O)(C(=O)Nc1ccc(S(=O)(=O)NC2CCN(Cc3ccccc3)CC2)cc1Cl)C(F)(F)F ZINC000013808771 561731616 /nfs/dbraw/zinc/73/16/16/561731616.db2.gz QRPZFMFZNJHOTN-OAQYLSRUSA-N 0 1 519.973 3.535 1 0 KHAFMN COc1ccc(C[C@@H]2CN(Cc3cnc[nH]3)c3ccc(Br)cc3CN2S(C)(=O)=O)cc1 ZINC000013813400 561731884 /nfs/dbraw/zinc/73/18/84/561731884.db2.gz KFKANIQRRNPYNQ-HXUWFJFHSA-N 0 1 505.438 3.574 1 0 KHAFMN COc1ccc(C[C@H]2CN(Cc3cnc[nH]3)c3ccc(Br)cc3CN2S(C)(=O)=O)cc1 ZINC000013813403 561731829 /nfs/dbraw/zinc/73/18/29/561731829.db2.gz KFKANIQRRNPYNQ-FQEVSTJZSA-N 0 1 505.438 3.574 1 0 KHAFMN Cc1noc(NS(=O)(=O)c2ccsc2NC(=O)Oc2ccc3c(c2)OCO3)c1Br ZINC000013815647 561732031 /nfs/dbraw/zinc/73/20/31/561732031.db2.gz IXEOGBXRZGGWAW-UHFFFAOYSA-N 0 1 502.324 3.947 1 0 KHAFMN Cc1noc(NS(=O)(=O)c2ccsc2NC(=O)Nc2ccc3c(c2)OCO3)c1Br ZINC000013815656 561732013 /nfs/dbraw/zinc/73/20/13/561732013.db2.gz PTJMLGSZIHLGQN-UHFFFAOYSA-N 0 1 501.340 3.981 1 0 KHAFMN CC(C)Nc1ccc[nH+]c1N1CCN(C(=O)c2cc3cc([N-]S(=O)(=O)C(F)(F)F)ccc3[nH]2)CC1 ZINC000013827418 561733007 /nfs/dbraw/zinc/73/30/07/561733007.db2.gz PUPVAMYNUHQSGU-UHFFFAOYSA-N 0 1 510.542 3.607 1 0 KHAFMN O=c1nc2[nH]c3ccc(OCCCCc4nnnn4C4CC[NH+](Cc5ccc(F)cc5)CC4)cc3cc-2[n-]1 ZINC000013833433 561733865 /nfs/dbraw/zinc/73/38/65/561733865.db2.gz ARPCKMFBGKESRV-UHFFFAOYSA-N 0 1 516.581 3.769 1 0 KHAFMN Cc1cc(-c2nn(C[C@@H](O)CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)c3c2CN(S(C)(=O)=O)CC3)ccc1Cl ZINC000014141629 561737058 /nfs/dbraw/zinc/73/70/58/561737058.db2.gz BDILYKJUXTXFME-QFIPXVFZSA-N 0 1 599.157 3.583 1 0 KHAFMN C[C@@H]1OCC[C@@H]1OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000014942840 561740358 /nfs/dbraw/zinc/74/03/58/561740358.db2.gz UYIDPTWMZFMUKR-VUCAYNMSSA-N 0 1 565.802 3.523 1 0 KHAFMN C[C@H]1OCC[C@H]1OC(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCS[C@H]2C[C@H]1C(=O)NC(C)(C)C ZINC000014942842 561740269 /nfs/dbraw/zinc/74/02/69/561740269.db2.gz UYIDPTWMZFMUKR-GSFGBMHFSA-N 0 1 565.802 3.523 1 0 KHAFMN CC(C)(C)NC(=O)[C@@H]1C[C@H](OCc2ccncc2)CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)COc1ccccc1 ZINC000014943136 561740864 /nfs/dbraw/zinc/74/08/64/561740864.db2.gz SMQRMVSFQHFPRT-QNRWOPMTSA-N 0 1 588.749 3.513 1 0 KHAFMN Cc1ccccc1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C ZINC000014943143 561740889 /nfs/dbraw/zinc/74/08/89/561740889.db2.gz BHYLXIUVVRJDMP-QNRWOPMTSA-N 0 1 602.776 3.822 1 0 KHAFMN Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CC[C@@H](OCc2ccncc2)C[C@H]1C(=O)NC(C)(C)C ZINC000014943149 561741048 /nfs/dbraw/zinc/74/10/48/561741048.db2.gz NKGCIFOXPWDDMH-BTURHGITSA-N 0 1 588.749 3.762 1 0 KHAFMN CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1CCCC[C@H]1C(=O)NC(C)(C)C ZINC000014943366 561741599 /nfs/dbraw/zinc/74/15/99/561741599.db2.gz DHGYJQQCTRWFTI-FKWFRFQNSA-N 0 1 580.770 3.795 1 0 KHAFMN CC(C)CN([C@H](CO)CCCCNC(=O)[C@@H](N)C(c1ccccc1)c1ccccc1)S(=O)(=O)c1ccc(N)cc1 ZINC000014947140 561744455 /nfs/dbraw/zinc/74/44/55/561744455.db2.gz DGHYBCYYYHRXTG-FIBWVYCGSA-N 0 1 566.768 3.722 1 0 KHAFMN C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C ZINC000014951919 561746216 /nfs/dbraw/zinc/74/62/16/561746216.db2.gz BUZJMOVADKEUOX-PQHTXYTPSA-N 0 1 548.728 3.710 1 0 KHAFMN C[N@H+]1CCC[C@@H]1CCNC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964695 561749449 /nfs/dbraw/zinc/74/94/49/561749449.db2.gz CHWSPBPQRLZHPM-GOSISDBHSA-N 0 1 500.621 3.670 1 0 KHAFMN C[N@@H+]1CCC[C@@H]1CCNC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964695 561749447 /nfs/dbraw/zinc/74/94/47/561749447.db2.gz CHWSPBPQRLZHPM-GOSISDBHSA-N 0 1 500.621 3.670 1 0 KHAFMN C[N@H+]1CCC[C@H]1CCNC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964700 561749524 /nfs/dbraw/zinc/74/95/24/561749524.db2.gz CHWSPBPQRLZHPM-SFHVURJKSA-N 0 1 500.621 3.670 1 0 KHAFMN C[N@@H+]1CCC[C@H]1CCNC(=O)Nc1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964700 561749522 /nfs/dbraw/zinc/74/95/22/561749522.db2.gz CHWSPBPQRLZHPM-SFHVURJKSA-N 0 1 500.621 3.670 1 0 KHAFMN O=C([O-])c1c(NS(=O)(=O)c2ccccc2NC(=O)NCC[NH+]2CCCCC2)ccc2c1CCCC2 ZINC000014964705 561749551 /nfs/dbraw/zinc/74/95/51/561749551.db2.gz BMJWGPQATNXASR-UHFFFAOYSA-N 0 1 500.621 3.672 1 0 KHAFMN CC[NH+](CC)CCCCNC(=O)c1ccccc1S(=O)(=O)Nc1ccc2c(c1C(=O)[O-])CCCC2 ZINC000014964812 561749560 /nfs/dbraw/zinc/74/95/60/561749560.db2.gz YRLASUYPZHUUFG-UHFFFAOYSA-N 0 1 501.649 3.916 1 0 KHAFMN CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@](C)(c1cccc(C(F)(F)F)c1)O2 ZINC000014966381 561750016 /nfs/dbraw/zinc/75/00/16/561750016.db2.gz ONRGYKGRPVMXIR-VWLOTQADSA-N 0 1 528.535 3.666 1 0 KHAFMN CCc1nc(N)nc(N)c1-c1ccc2c(c1)N(CCNC(C)=O)C(=O)[C@@](C)(c1cccc(C(F)(F)F)c1)O2 ZINC000014966385 561749963 /nfs/dbraw/zinc/74/99/63/561749963.db2.gz ONRGYKGRPVMXIR-RUZDIDTESA-N 0 1 528.535 3.666 1 0 KHAFMN Nc1noc2ccc(-n3nc(C(F)(F)F)cc3C(=O)NC3CCN(c4ccccc4CN4CCC[C@H]4O)CC3)cc12 ZINC000014969560 561750722 /nfs/dbraw/zinc/75/07/22/561750722.db2.gz IYCGPDFYFRTXIV-RUZDIDTESA-N 0 1 569.588 3.928 1 0 KHAFMN CCNC(=O)c1[nH]nc(-c2cc(Cl)c([O-])cc2O)c1-c1ccc(CNC(=O)[C@@H]2CCC[N@@H+](C)C2)cc1 ZINC000014974804 561752132 /nfs/dbraw/zinc/75/21/32/561752132.db2.gz YLZJPRNJPBCDDK-QGZVFWFLSA-N 0 1 512.010 3.516 1 0 KHAFMN CCNC(=O)c1[nH]nc(-c2cc(Cl)c([O-])cc2O)c1-c1ccc(CNC(=O)[C@@H]2CCC[N@H+](C)C2)cc1 ZINC000014974804 561752131 /nfs/dbraw/zinc/75/21/31/561752131.db2.gz YLZJPRNJPBCDDK-QGZVFWFLSA-N 0 1 512.010 3.516 1 0 KHAFMN CCNC(=O)c1[nH]nc(-c2cc(Cl)c([O-])cc2O)c1-c1ccc(CNC(=O)[C@H]2CCC[N@@H+](C)C2)cc1 ZINC000014974807 561752110 /nfs/dbraw/zinc/75/21/10/561752110.db2.gz YLZJPRNJPBCDDK-KRWDZBQOSA-N 0 1 512.010 3.516 1 0 KHAFMN CCNC(=O)c1[nH]nc(-c2cc(Cl)c([O-])cc2O)c1-c1ccc(CNC(=O)[C@H]2CCC[N@H+](C)C2)cc1 ZINC000014974807 561752108 /nfs/dbraw/zinc/75/21/08/561752108.db2.gz YLZJPRNJPBCDDK-KRWDZBQOSA-N 0 1 512.010 3.516 1 0 KHAFMN COc1ccc(-c2nc(-c3ccccc3)[nH]c2CCNS(=O)(=O)N[C@@H]2CCN(Cc3ccccc3)C2)cc1 ZINC000014978251 561752675 /nfs/dbraw/zinc/75/26/75/561752675.db2.gz LCDMIYWQGJMRDQ-RUZDIDTESA-N 0 1 531.682 3.993 1 0 KHAFMN COc1ccc(-c2nc(-c3ccccc3)[nH]c2CCNS(=O)(=O)N[C@H]2CCN(Cc3ccccc3)C2)cc1 ZINC000014978258 561752681 /nfs/dbraw/zinc/75/26/81/561752681.db2.gz LCDMIYWQGJMRDQ-VWLOTQADSA-N 0 1 531.682 3.993 1 0 KHAFMN CN1CCN(CCNC(=O)c2cnn(-c3ccc(Cl)cc3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000020575573 561758686 /nfs/dbraw/zinc/75/86/86/561758686.db2.gz CAIJFMDXPOQBBO-UHFFFAOYSA-N 0 1 531.101 3.617 1 0 KHAFMN CN1CCN(CCNC(=O)c2cnn(-c3cccc(Cl)c3)c2C2CCN(C(=O)OC(C)(C)C)CC2)CC1 ZINC000020575578 561758626 /nfs/dbraw/zinc/75/86/26/561758626.db2.gz MZHDJODOGXWMJO-UHFFFAOYSA-N 0 1 531.101 3.617 1 0 KHAFMN Cc1ccc(-n2ncc(C(=O)NCCN3CCN(C)CC3)c2C2CCN(C(=O)OC(C)(C)C)CC2)cc1C ZINC000020575595 561758715 /nfs/dbraw/zinc/75/87/15/561758715.db2.gz LNCFXCHRZCXDHZ-UHFFFAOYSA-N 0 1 524.710 3.581 1 0 KHAFMN O[C@H](COc1ncnc2c1ncn2[C@H]1CCCCO1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022449015 561759216 /nfs/dbraw/zinc/75/92/16/561759216.db2.gz NQHBITGSRALMRC-IZZNHLLZSA-N 0 1 528.657 3.672 1 0 KHAFMN O=C1CC[C@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccncc1 ZINC000022927835 561760120 /nfs/dbraw/zinc/76/01/20/561760120.db2.gz YJFJARHPWLIXRW-AREMUKBSSA-N 0 1 503.474 3.855 1 0 KHAFMN O=C1CC[C@@](CCN2CC(N3CCOCC3)C2)(c2ccc(Cl)c(Cl)c2)CN1Cc1ccncc1 ZINC000022927839 561760102 /nfs/dbraw/zinc/76/01/02/561760102.db2.gz YJFJARHPWLIXRW-SANMLTNESA-N 0 1 503.474 3.855 1 0 KHAFMN O[C@@H](COc1ncnc2c1ncn2[C@@H]1CCCCO1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022935825 561760696 /nfs/dbraw/zinc/76/06/96/561760696.db2.gz NQHBITGSRALMRC-FTJBHMTQSA-N 0 1 528.657 3.672 1 0 KHAFMN O[C@H](COc1ncnc2c1ncn2[C@@H]1CCCCO1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022935829 561760705 /nfs/dbraw/zinc/76/07/05/561760705.db2.gz NQHBITGSRALMRC-UIOOFZCWSA-N 0 1 528.657 3.672 1 0 KHAFMN O[C@@H](COc1ncnc2c1ncn2[C@H]1CCCCO1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1 ZINC000022935834 561760741 /nfs/dbraw/zinc/76/07/41/561760741.db2.gz NQHBITGSRALMRC-CLJLJLNGSA-N 0 1 528.657 3.672 1 0 KHAFMN CC(=O)NCCCCCCCCCN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 ZINC000022940215 561761064 /nfs/dbraw/zinc/76/10/64/561761064.db2.gz ABZHOKIUWQKMER-UHFFFAOYSA-N 0 1 520.678 3.796 1 0 KHAFMN CN1CCN(CCOc2cc3ncnc(Nc4c(Cl)ccc5c4OCCO5)c3c(OC3CCOCC3)c2)CC1 ZINC000023358079 561761970 /nfs/dbraw/zinc/76/19/70/561761970.db2.gz IOXLERDREGOQSP-UHFFFAOYSA-N 0 1 556.063 3.982 1 0 KHAFMN CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)NN)s1)C(c1ccccc1)c1ccccc1 ZINC000025976392 561763532 /nfs/dbraw/zinc/76/35/32/561763532.db2.gz FZCBDBRNODNYCX-JYFHCDHNSA-N 0 1 590.750 3.869 1 0 KHAFMN CC(C)CCNC(=O)[C@@](C)(O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026146649 561767312 /nfs/dbraw/zinc/76/73/12/561767312.db2.gz COCDSOIMARBICK-XJVHMKQHSA-N 0 1 712.933 3.693 1 0 KHAFMN O=C([O-])C[C@@H](NC(=O)c1ccc(CCC(=O)NC2=[NH+]CCCN2)s1)c1ccc(-c2ccccc2)cc1 ZINC000026154229 561768017 /nfs/dbraw/zinc/76/80/17/561768017.db2.gz IWJUHLMPXHNRPU-JOCHJYFZSA-N 0 1 504.612 3.759 1 0 KHAFMN O=C([O-])C[C@H](NC(=O)c1ccc(CCC(=O)NC2=[NH+]CCCN2)s1)c1ccc(-c2ccccc2)cc1 ZINC000026154236 561768068 /nfs/dbraw/zinc/76/80/68/561768068.db2.gz IWJUHLMPXHNRPU-QFIPXVFZSA-N 0 1 504.612 3.759 1 0 KHAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccccc2)cc1)c1ccc(I)cc1 ZINC000026187583 561772823 /nfs/dbraw/zinc/77/28/23/561772823.db2.gz PACSDZIXKPFELR-NRFANRHFSA-N 0 1 552.434 3.664 1 0 KHAFMN O=S(=O)([N-]c1ccc(CC[NH2+]C[C@H](O)COc2ccc(F)cc2)cc1)c1ccc(I)cc1 ZINC000026187711 561772818 /nfs/dbraw/zinc/77/28/18/561772818.db2.gz QLHQVTPMIQWMSN-NRFANRHFSA-N 0 1 570.424 3.803 1 0 KHAFMN CC(C)S(=O)(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OCc1ccccc1 ZINC000026190035 561773411 /nfs/dbraw/zinc/77/34/11/561773411.db2.gz KWNSHLULLUMPEV-ZZDWIIDQSA-N 0 1 705.919 3.575 1 0 KHAFMN Cn1ccnc1SC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026247465 561773430 /nfs/dbraw/zinc/77/34/30/561773430.db2.gz RZVUQSWEVREBLV-DZUOILHNSA-N 0 1 667.877 3.915 1 0 KHAFMN O=C(CN1CCN(CCCCCCN2C(=O)c3ccccc3C2=O)CC1)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000026248706 561773690 /nfs/dbraw/zinc/77/36/90/561773690.db2.gz DOPNDYBRRJTHNC-UHFFFAOYSA-N 0 1 566.662 3.786 1 0 KHAFMN COc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc([N-]S(=O)(=O)c3ccc(I)cc3)cc2)cc1 ZINC000026250649 561774161 /nfs/dbraw/zinc/77/41/61/561774161.db2.gz JZTRKWPPNAMGBV-NRFANRHFSA-N 0 1 582.460 3.673 1 0 KHAFMN COc1ccccc1OCCN1CCN(c2ccc(=O)n(CCCCN3CCN(c4ccccc4Cl)CC3)n2)CC1 ZINC000026254397 561774541 /nfs/dbraw/zinc/77/45/41/561774541.db2.gz LSRWHOCLZIQMCF-UHFFFAOYSA-N 0 1 581.161 3.709 1 0 KHAFMN O=C(c1ccco1)N1CCN(c2ccc(=O)n(CCCCCCN3CCN(c4ccccc4Cl)CC3)n2)CC1 ZINC000026255930 561774851 /nfs/dbraw/zinc/77/48/51/561774851.db2.gz HOEFCEVFUFGXIZ-UHFFFAOYSA-N 0 1 553.107 3.835 1 0 KHAFMN O=C(c1ccco1)N1CCN(c2cnn(CCCCN3CCN(c4ccccc4Cl)CC3)c(=O)c2Cl)CC1 ZINC000026262606 561775771 /nfs/dbraw/zinc/77/57/71/561775771.db2.gz MYQFHBMUOPPVPJ-UHFFFAOYSA-N 0 1 559.498 3.708 1 0 KHAFMN CSC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000026266637 561776325 /nfs/dbraw/zinc/77/63/25/561776325.db2.gz KKLAPKXHEWFDJD-FWEHEUNISA-N 0 1 601.814 3.752 1 0 KHAFMN CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@]1(O)CCN([C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)C1 ZINC000026286101 561779822 /nfs/dbraw/zinc/77/98/22/561779822.db2.gz NXJBGBMSUYPTGF-IREVDNFNSA-N 0 1 585.745 3.945 1 0 KHAFMN CC(C)Oc1ccccc1N1CCN(CCCNC(=O)c2ccc3c(c2)C(=O)N(c2ccc(O)cc2)C3=O)CC1 ZINC000026291370 561780636 /nfs/dbraw/zinc/78/06/36/561780636.db2.gz UBKDEKNQGPCIFQ-UHFFFAOYSA-N 0 1 542.636 3.922 1 0 KHAFMN CN(C(=O)/C=C/c1ccc(S(C)(=O)=O)cc1)c1ccc(S(=O)(=O)N2CCCN(CCc3ccccc3)CC2)cc1 ZINC000026380044 561783215 /nfs/dbraw/zinc/78/32/15/561783215.db2.gz DGMFWKSETUWYHV-WOJGMQOQSA-N 0 1 581.760 3.705 1 0 KHAFMN Cc1cc(C)cc(CN2CCN(C[C@@H](O)[C@H](Cc3ccccc3)NC(=O)O[C@@H]3CCS(=O)(=O)[C@@H]3C(C)C)[C@H](C(=O)NC(C)(C)C)C2)c1 ZINC000026385234 561784300 /nfs/dbraw/zinc/78/43/00/561784300.db2.gz PEURDYRTFJFAOA-WWPLQOFTSA-N 0 1 670.917 3.614 1 0 KHAFMN 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/nfs/dbraw/zinc/84/25/76/561842576.db2.gz GMBWNIYMUAYOCK-HCNHGWKRSA-N 0 1 643.741 3.531 1 0 KHAFMN Cc1cc2n[nH]nc2c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]12 ZINC000027185877 561842523 /nfs/dbraw/zinc/84/25/23/561842523.db2.gz GMBWNIYMUAYOCK-JDZJFOSVSA-N 0 1 643.741 3.531 1 0 KHAFMN Cc1cc2n[nH]nc2c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@@H]2OCC[C@@H]12 ZINC000027185883 561842557 /nfs/dbraw/zinc/84/25/57/561842557.db2.gz GMBWNIYMUAYOCK-KHSNGARISA-N 0 1 643.741 3.531 1 0 KHAFMN Cc1cc2n[nH]nc2c(C)c1OCC(=O)N[C@@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@@H]12 ZINC000027185890 561842561 /nfs/dbraw/zinc/84/25/61/561842561.db2.gz GMBWNIYMUAYOCK-SUIWOIIRSA-N 0 1 643.741 3.531 1 0 KHAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cccc2cccnc21 ZINC000027187707 561842955 /nfs/dbraw/zinc/84/29/55/561842955.db2.gz ZBVYRMZLONJXKM-BKHJTQGXSA-N 0 1 579.701 3.784 1 0 KHAFMN COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)C[N@H+]2CC(=O)Nc2c(OC)cccc2OC)cc1 ZINC000027197878 561844631 /nfs/dbraw/zinc/84/46/31/561844631.db2.gz BKGYGEADRLJUHK-LVPRMVSMSA-N 0 1 534.565 3.921 1 0 KHAFMN COc1ccc([C@H]2[C@H](C(=O)[O-])[C@@H](c3ccc4c(c3)OCO4)C[N@@H+]2CC(=O)Nc2c(OC)cccc2OC)cc1 ZINC000027197878 561844629 /nfs/dbraw/zinc/84/46/29/561844629.db2.gz BKGYGEADRLJUHK-LVPRMVSMSA-N 0 1 534.565 3.921 1 0 KHAFMN O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2[N-]S(=O)(=O)C(F)(F)F)CC1)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000027208030 561846424 /nfs/dbraw/zinc/84/64/24/561846424.db2.gz ISIZUFJRYJLUCU-CLJLJLNGSA-N 0 1 650.123 3.692 1 0 KHAFMN CS(=O)(=O)N(CC1CC1)c1ccccc1N1CCN(C(=O)[C@H](CC(=O)N2CCN(CC3CC3)CC2)Cc2ccc(Cl)cc2)CC1 ZINC000027214595 561848013 /nfs/dbraw/zinc/84/80/13/561848013.db2.gz OFBXWMQCGBOGHJ-LJAQVGFWSA-N 0 1 656.293 3.968 1 0 KHAFMN CCCN1CCN(C(=O)C[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCN(c3ccccc3N(CC3CC3)S(C)(=O)=O)CC2)CC1 ZINC000027216927 561848632 /nfs/dbraw/zinc/84/86/32/561848632.db2.gz XYLTVWHSEAYDPG-NDEPHWFRSA-N 0 1 644.282 3.968 1 0 KHAFMN Cc1cc(C)c(S(=O)(=O)[C@@H](CNC(=O)C2=NOC3(C2)CCC(CNc2[nH]c4ccccc4[nH+]2)CC3)C(=O)[O-])c(C)c1 ZINC000027299876 561848886 /nfs/dbraw/zinc/84/88/86/561848886.db2.gz BSJOIRBVGVDOJC-NXKSLHRISA-N 0 1 581.695 3.649 1 0 KHAFMN COC1CCN(CCNC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cc6ccccc6cn5)cn4C)cn3C)cn2C)CC1 ZINC000027308621 561850205 /nfs/dbraw/zinc/85/02/05/561850205.db2.gz BNOJTSQWIQQSFJ-UHFFFAOYSA-N 0 1 679.782 3.848 1 0 KHAFMN CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)[NH+](Cc1ccccc1)Cc1ccccc1)C(=O)[O-] ZINC000027311482 561850831 /nfs/dbraw/zinc/85/08/31/561850831.db2.gz CFOIEAVNWPDREA-FSEITFBQSA-N 0 1 735.882 3.581 1 0 KHAFMN CN(C)[C@H](Cc1cnc[nH]1)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C ZINC000027318259 561852024 /nfs/dbraw/zinc/85/20/24/561852024.db2.gz OWIZAOWCVQVVKC-GNYDIZNJSA-N 0 1 567.800 3.503 1 0 KHAFMN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H](CCS(C)(=O)=O)c1cnc[nH]1)C2 ZINC000027318316 561852053 /nfs/dbraw/zinc/85/20/53/561852053.db2.gz RWWVMSRMQBBNKT-WSKPFNCBSA-N 0 1 616.850 3.549 1 0 KHAFMN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H](CCS(C)(=O)=O)c1cnc[nH]1)C2 ZINC000027318327 561852043 /nfs/dbraw/zinc/85/20/43/561852043.db2.gz RWWVMSRMQBBNKT-GTHNRUEPSA-N 0 1 616.850 3.549 1 0 KHAFMN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)NCCc1cnc[nH]1)C2 ZINC000027319357 561852353 /nfs/dbraw/zinc/85/23/53/561852353.db2.gz VOAPNCFXGPNKGC-NUJSINJASA-N 0 1 539.746 3.756 1 0 KHAFMN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCc1cnc[nH]1)C2 ZINC000027320403 561852569 /nfs/dbraw/zinc/85/25/69/561852569.db2.gz LHYVGMICRQIVJI-NUJSINJASA-N 0 1 524.731 3.963 1 0 KHAFMN CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(Cc3cnc[nH]3)C1=O)C2 ZINC000027320442 561852598 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CCOc1ccccc1N1CCN(CCCNC(=O)N2C(=O)NC(C)=C(C(=O)OC)[C@@H]2c2ccc(F)c(F)c2)CC1 ZINC000027526642 561866409 /nfs/dbraw/zinc/86/64/09/561866409.db2.gz FOMUZVDWSAHVBW-SANMLTNESA-N 0 1 571.625 3.799 1 0 KHAFMN CCOc1ccccc1N1CCN(CCCNC(=O)N2C(=O)NC(C)=C(C(=O)OC)[C@H]2c2ccc(F)c(F)c2)CC1 ZINC000027526644 561866438 /nfs/dbraw/zinc/86/64/38/561866438.db2.gz FOMUZVDWSAHVBW-AREMUKBSSA-N 0 1 571.625 3.799 1 0 KHAFMN COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C)CC2)[C@@H]1c1ccc(F)c(F)c1 ZINC000027526972 561866556 /nfs/dbraw/zinc/86/65/56/561866556.db2.gz HGFSCAYRXIIXIL-RUZDIDTESA-N 0 1 541.599 3.708 1 0 KHAFMN COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCN(c3ccccc3C)CC2)[C@H]1c1ccc(F)c(F)c1 ZINC000027526974 561866508 /nfs/dbraw/zinc/86/65/08/561866508.db2.gz HGFSCAYRXIIXIL-VWLOTQADSA-N 0 1 541.599 3.708 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(O)c3c(=O)cc(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5OC)CC4)cc-3o2)ccc1OC ZINC000027546899 561866932 /nfs/dbraw/zinc/86/69/32/561866932.db2.gz LYQOAUFOVOFANT-UHFFFAOYSA-N 0 1 692.718 3.865 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(=O)c3c(O)cc(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5OC)CC4)cc3o2)ccc1OC ZINC000027546899 561866930 /nfs/dbraw/zinc/86/69/30/561866930.db2.gz LYQOAUFOVOFANT-UHFFFAOYSA-N 0 1 692.718 3.865 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(O)c3c(=O)cc(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5)CC4)cc-3o2)ccc1OC ZINC000027546905 561866908 /nfs/dbraw/zinc/86/69/08/561866908.db2.gz VCHNQEGBRAXGNB-UHFFFAOYSA-N 0 1 662.692 3.857 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(=O)c3c(O)cc(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5)CC4)cc3o2)ccc1OC ZINC000027546905 561866907 /nfs/dbraw/zinc/86/69/07/561866907.db2.gz VCHNQEGBRAXGNB-UHFFFAOYSA-N 0 1 662.692 3.857 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(O)c3c(=O)cc(OCC(=O)N4CCN(Cc5cccc(OC)c5OC)CC4)cc-3o2)ccc1OC ZINC000027549989 561867734 /nfs/dbraw/zinc/86/77/34/561867734.db2.gz AXVNFMYRXOPMFG-UHFFFAOYSA-N 0 1 662.692 3.857 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(=O)c3c(O)cc(OCC(=O)N4CCN(Cc5cccc(OC)c5OC)CC4)cc3o2)ccc1OC ZINC000027549989 561867733 /nfs/dbraw/zinc/86/77/33/561867733.db2.gz AXVNFMYRXOPMFG-UHFFFAOYSA-N 0 1 662.692 3.857 1 0 KHAFMN COc1ccc(-c2cc(O)c3c(=O)cc(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5OC)CC4)cc-3o2)cc1O ZINC000027551007 561868069 /nfs/dbraw/zinc/86/80/69/561868069.db2.gz ZQZHCKYQLBFOPW-UHFFFAOYSA-N 0 1 606.628 3.629 1 0 KHAFMN COc1ccc(-c2cc(=O)c3c(O)cc(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5OC)CC4)cc3o2)cc1O ZINC000027551007 561868067 /nfs/dbraw/zinc/86/80/67/561868067.db2.gz ZQZHCKYQLBFOPW-UHFFFAOYSA-N 0 1 606.628 3.629 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(O)c3c(=O)cc(OCC(=O)N4CCN(Cc5cc(OC)c(OC)c(OC)c5)CC4)cc-3o2)ccc1OC ZINC000027551595 561868019 /nfs/dbraw/zinc/86/80/19/561868019.db2.gz MFJRRERGXCKOKU-UHFFFAOYSA-N 0 1 692.718 3.865 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(=O)c3c(O)cc(OCC(=O)N4CCN(Cc5cc(OC)c(OC)c(OC)c5)CC4)cc3o2)ccc1OC ZINC000027551595 561868016 /nfs/dbraw/zinc/86/80/16/561868016.db2.gz MFJRRERGXCKOKU-UHFFFAOYSA-N 0 1 692.718 3.865 1 0 KHAFMN CCOC(=O)COc1cc(=O)c2c(O)cc(-c3ccc(OC)c(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5OC)CC4)c3)oc-2c1 ZINC000027552124 561868164 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CCOC(=O)COc1cc(=O)c2c(O)cc(-c3ccc(OC)c(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5)CC4)c3)oc-2c1 ZINC000027554794 561869245 /nfs/dbraw/zinc/86/92/45/561869245.db2.gz CTHCLWLNRABNBH-UHFFFAOYSA-N 0 1 662.692 3.857 1 0 KHAFMN CCOC(=O)COc1cc(O)c2c(=O)cc(-c3ccc(OC)c(OCC(=O)N4CCN(Cc5ccc(OC)c(OC)c5)CC4)c3)oc2c1 ZINC000027554794 561869244 /nfs/dbraw/zinc/86/92/44/561869244.db2.gz CTHCLWLNRABNBH-UHFFFAOYSA-N 0 1 662.692 3.857 1 0 KHAFMN Cn1cc(CN2CCN(C[C@@H](O)C[C@@H](Cc3ccccc3)C(=O)N[C@H]3c4ccccc4C[C@H]3O)[C@H](C(=O)NC(C)(C)C)C2)c2ccccc21 ZINC000027617057 561871999 /nfs/dbraw/zinc/87/19/99/561871999.db2.gz WPECFSSKCMFDKA-PJKOTPFHSA-N 0 1 665.879 3.964 1 0 KHAFMN COP(=O)(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CC(C)(C)C)OC ZINC000027623337 561872805 /nfs/dbraw/zinc/87/28/05/561872805.db2.gz FXFRHJXUUMKFPI-DZUOILHNSA-N 0 1 661.781 3.903 1 0 KHAFMN CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)[C@@H](O)CSC(C)C ZINC000027623401 561872814 /nfs/dbraw/zinc/87/28/14/561872814.db2.gz HOMIXIGBHXBJNJ-CQJMVLFOSA-N 0 1 589.803 3.606 1 0 KHAFMN CC(C)SC[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000027626554 561873210 /nfs/dbraw/zinc/87/32/10/561873210.db2.gz NARACRGITAVYAY-DZUOILHNSA-N 0 1 623.820 3.803 1 0 KHAFMN COP(=O)(C[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)OC ZINC000027627368 561873438 /nfs/dbraw/zinc/87/34/38/561873438.db2.gz DOVBDVGFLOFMTQ-LAJGZZDBSA-N 0 1 663.753 3.875 1 0 KHAFMN CCOC(=O)C1=C(COCCNc2nc(N)n[nH]2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000027630833 561873783 /nfs/dbraw/zinc/87/37/83/561873783.db2.gz KCUWZMDTYSUQQL-TXCMAPRMSA-N 0 1 525.393 3.614 1 0 KHAFMN CCOC(=O)C1=C(COCCNc2nc(N)n[nH]2)NC(C)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000027630839 561873822 /nfs/dbraw/zinc/87/38/22/561873822.db2.gz KCUWZMDTYSUQQL-HNOLQLOCSA-N 0 1 525.393 3.614 1 0 KHAFMN CCOC(=O)C1=C(C)NC(COCCNc2nc(N)n[nH]2)=C(C(=O)OC)[C@@H]1c1cccc(Cl)c1Cl ZINC000027636301 561874446 /nfs/dbraw/zinc/87/44/46/561874446.db2.gz OLUFDPLOURLAAU-MURKYSCBSA-N 0 1 525.393 3.614 1 0 KHAFMN CCOC(=O)C1=C(C)NC(COCCNc2nc(N)n[nH]2)=C(C(=O)OC)[C@H]1c1cccc(Cl)c1Cl ZINC000027636307 561874373 /nfs/dbraw/zinc/87/43/73/561874373.db2.gz OLUFDPLOURLAAU-WLVMFVESSA-N 0 1 525.393 3.614 1 0 KHAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C)c1nc2ccccc2[nH]1 ZINC000027637958 561874814 /nfs/dbraw/zinc/87/48/14/561874814.db2.gz BSHPERRUISLIDL-WMEMMNBJSA-N 0 1 511.626 3.586 1 0 KHAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](C)c1nc2ccccc2[nH]1 ZINC000027639512 561875129 /nfs/dbraw/zinc/87/51/29/561875129.db2.gz BSHPERRUISLIDL-SZJUTTIESA-N 0 1 511.626 3.586 1 0 KHAFMN CCOC(=O)C1=C(COCCNc2nc(N)n[nH]2)NC(C)=C(C(=O)OC)[C@@H]1c1cccc(C(F)(F)F)c1Cl ZINC000027647349 561875879 /nfs/dbraw/zinc/87/58/79/561875879.db2.gz FKIQZDQNDNZSEM-TXCMAPRMSA-N 0 1 558.945 3.979 1 0 KHAFMN CCOC(=O)C1=C(COCCNc2nc(N)n[nH]2)NC(C)=C(C(=O)OC)[C@H]1c1cccc(C(F)(F)F)c1Cl ZINC000027647354 561876063 /nfs/dbraw/zinc/87/60/63/561876063.db2.gz FKIQZDQNDNZSEM-HNOLQLOCSA-N 0 1 558.945 3.979 1 0 KHAFMN NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc21)NC(=O)C1c2ccccc2-c2ccccc21 ZINC000027710729 561879559 /nfs/dbraw/zinc/87/95/59/561879559.db2.gz GYUUSNAHFIDITG-FQLXRVMXSA-N 0 1 543.627 3.616 1 0 KHAFMN NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1cccc2ccccc21)NC(=O)C1c2ccccc2Oc2ccccc21 ZINC000027724698 561880841 /nfs/dbraw/zinc/88/08/41/561880841.db2.gz WKOOZIADFKFDPQ-KAYWLYCHSA-N 0 1 559.626 3.741 1 0 KHAFMN C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C(C)(C)C)n3)c(F)c2)CC1 ZINC000027735359 561881780 /nfs/dbraw/zinc/88/17/80/561881780.db2.gz YXNYGXZXGFWKFT-LJQANCHMSA-N 0 1 541.624 3.888 1 0 KHAFMN C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4ccco4)n3)c(F)c2)CC1 ZINC000027736568 561881881 /nfs/dbraw/zinc/88/18/81/561881881.db2.gz SZANANXMNDTHPA-LJQANCHMSA-N 0 1 551.575 3.850 1 0 KHAFMN CC(C)OCc1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1 ZINC000027738404 561882164 /nfs/dbraw/zinc/88/21/64/561882164.db2.gz QGOCGFHDWWVQDU-HXUWFJFHSA-N 0 1 557.623 3.515 1 0 KHAFMN C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4ccoc4)n3)c(F)c2)CC1 ZINC000027738526 561882109 /nfs/dbraw/zinc/88/21/09/561882109.db2.gz IQMVYZCNRCGGJN-LJQANCHMSA-N 0 1 551.575 3.850 1 0 KHAFMN C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4cncs4)n3)c(F)c2)CC1 ZINC000027739222 561882259 /nfs/dbraw/zinc/88/22/59/561882259.db2.gz PABJQFMRLMJUNF-GOSISDBHSA-N 0 1 568.631 3.714 1 0 KHAFMN C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4cccnc4)n3)c(F)c2)CC1 ZINC000027740614 561882494 /nfs/dbraw/zinc/88/24/94/561882494.db2.gz ONAMUDSFWTZGEO-HXUWFJFHSA-N 0 1 562.602 3.652 1 0 KHAFMN C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4ccncc4)n3)c(F)c2)CC1 ZINC000027745288 561882993 /nfs/dbraw/zinc/88/29/93/561882993.db2.gz GJKLVQZEKKBGFG-HXUWFJFHSA-N 0 1 562.602 3.652 1 0 KHAFMN COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(=O)CN(C)C ZINC000027860799 561887041 /nfs/dbraw/zinc/88/70/41/561887041.db2.gz BPOJDIXXCVFYFB-GDLZYMKVSA-N 0 1 596.776 3.616 1 0 KHAFMN COc1ccccc1CN(C[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCN(c2ccccc2)CC1)C(=O)CN(C)C ZINC000027860804 561886950 /nfs/dbraw/zinc/88/69/50/561886950.db2.gz BPOJDIXXCVFYFB-LJAQVGFWSA-N 0 1 596.776 3.616 1 0 KHAFMN O=C([O-])COc1ccc2c(c1)C[C@H]([NH2+]CC1CCN(CCNS(=O)(=O)c3cccc4ccccc43)CC1)CCC2 ZINC000027864021 561887431 /nfs/dbraw/zinc/88/74/31/561887431.db2.gz GGEBTFWMGNLPGX-HHHXNRCGSA-N 0 1 565.736 3.831 1 0 KHAFMN O=C([O-])COc1ccc2c(c1)C[C@@H]([NH2+]CC1CCN(CCNS(=O)(=O)c3cccc4ccccc43)CC1)CCC2 ZINC000027864028 561887386 /nfs/dbraw/zinc/88/73/86/561887386.db2.gz GGEBTFWMGNLPGX-MHZLTWQESA-N 0 1 565.736 3.831 1 0 KHAFMN CCOC(=O)n1nc(OCCN2CCC(C(=O)OC)(N(C(=O)CC)c3ccccc3)CC2)c2ccccc21 ZINC000027896215 561890269 /nfs/dbraw/zinc/89/02/69/561890269.db2.gz JXDPFURKOINOFA-UHFFFAOYSA-N 0 1 522.602 3.871 1 0 KHAFMN CC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C ZINC000027999602 561894427 /nfs/dbraw/zinc/89/44/27/561894427.db2.gz SBLDAZIMWDKEMA-KLLDHOPQSA-N 0 1 666.864 3.646 1 0 KHAFMN CC[C@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C ZINC000028001958 561894817 /nfs/dbraw/zinc/89/48/17/561894817.db2.gz SBLDAZIMWDKEMA-HPMAGDRPSA-N 0 1 666.864 3.646 1 0 KHAFMN CN1C(=O)[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)CC1(C)C ZINC000028002047 561894833 /nfs/dbraw/zinc/89/48/33/561894833.db2.gz RPMSJAUJPZIRMH-IIZANFQQSA-N 0 1 666.864 3.646 1 0 KHAFMN CN1CCCC[C@@H]([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O ZINC000028011226 561896407 /nfs/dbraw/zinc/89/64/07/561896407.db2.gz NFXWMRPSLAAALF-STVCLKQXSA-N 0 1 666.864 3.648 1 0 KHAFMN CN1CCCC[C@H]([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O ZINC000028011231 561896384 /nfs/dbraw/zinc/89/63/84/561896384.db2.gz NFXWMRPSLAAALF-MOUVJORGSA-N 0 1 666.864 3.648 1 0 KHAFMN CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)CC[C@@H](C)O ZINC000028012618 561896555 /nfs/dbraw/zinc/89/65/55/561896555.db2.gz RRIAPBKNSVWTSC-ICTDUYRTSA-N 0 1 539.717 3.965 1 0 KHAFMN CC(C)C[C@@H](C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)NC(C)(C)C)N(C)CC[C@H](C)O ZINC000028012623 561896509 /nfs/dbraw/zinc/89/65/09/561896509.db2.gz RRIAPBKNSVWTSC-CAVYSCNFSA-N 0 1 539.717 3.965 1 0 KHAFMN CCOC(=O)OCC1(N(C(=O)CC)c2ccccc2)CCN(CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000028013419 561896873 /nfs/dbraw/zinc/89/68/73/561896873.db2.gz FFFVWIJXNCQDLE-UHFFFAOYSA-N 0 1 507.587 3.734 1 0 KHAFMN CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@H](/C=C/C(CCCc1ccccc1)CCCc1ccccc1)Cc1ccccc1 ZINC000028085555 561898973 /nfs/dbraw/zinc/89/89/73/561898973.db2.gz PGBHAUICLBMQEB-IQVVWPEVSA-N 0 1 697.921 3.753 1 0 KHAFMN CCCC[N@@H+](CC)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028088843 561899551 /nfs/dbraw/zinc/89/95/51/561899551.db2.gz USJQESMLPFCUIE-IZZNHLLZSA-N 0 1 562.667 3.856 1 0 KHAFMN CCCC[N@@H+](CC)CC(=O)[C@H](CC(=O)[O-])NC(=O)[C@H](CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028088851 561899503 /nfs/dbraw/zinc/89/95/03/561899503.db2.gz USJQESMLPFCUIE-UIOOFZCWSA-N 0 1 562.667 3.856 1 0 KHAFMN CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[N@@H+](C)CCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028089687 561899679 /nfs/dbraw/zinc/89/96/79/561899679.db2.gz VCHZFVIGXWMBDQ-VMPREFPWSA-N 0 1 596.684 3.908 1 0 KHAFMN CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[N@H+](C)CCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028089687 561899678 /nfs/dbraw/zinc/89/96/78/561899678.db2.gz VCHZFVIGXWMBDQ-VMPREFPWSA-N 0 1 596.684 3.908 1 0 KHAFMN CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[N@@H+](C)CCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028089693 561899654 /nfs/dbraw/zinc/89/96/54/561899654.db2.gz VCHZFVIGXWMBDQ-URLMMPGGSA-N 0 1 596.684 3.908 1 0 KHAFMN CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)C[N@H+](C)CCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O ZINC000028089693 561899653 /nfs/dbraw/zinc/89/96/53/561899653.db2.gz VCHZFVIGXWMBDQ-URLMMPGGSA-N 0 1 596.684 3.908 1 0 KHAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2n1CC1CC1 ZINC000028096699 561900949 /nfs/dbraw/zinc/90/09/49/561900949.db2.gz YDJKLKDDLXZINK-FIBWVYCGSA-N 0 1 551.691 3.908 1 0 KHAFMN CC(C)C[C@@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cccc2ccccc21)NC(=O)OCc1ccccc1 ZINC000028100354 561901555 /nfs/dbraw/zinc/90/15/55/561901555.db2.gz VODBRVLHQSOGQG-BKHJTQGXSA-N 0 1 585.705 3.651 1 0 KHAFMN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1cccc(Cl)c1)N(C)[C@@H]2c1cccc(Cl)c1 ZINC000028103277 561901918 /nfs/dbraw/zinc/90/19/18/561901918.db2.gz MIZNBULCYIWDBH-OUYJLQGDSA-N 0 1 505.398 3.555 1 0 KHAFMN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@@H](c1ccc(Cl)cc1)N(C)[C@@H]2c1ccc(Cl)cc1 ZINC000028112663 561903262 /nfs/dbraw/zinc/90/32/62/561903262.db2.gz MUNCDYSDMHCDQC-OUYJLQGDSA-N 0 1 505.398 3.555 1 0 KHAFMN CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2C[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 ZINC000028121282 561904560 /nfs/dbraw/zinc/90/45/60/561904560.db2.gz BAMHKNGMDRDKAR-QHCPKHFHSA-N 0 1 563.102 3.758 1 0 KHAFMN CC(=O)N1CCc2c(c(-c3ccc(Cl)c(C)c3)nn2C[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 ZINC000028121289 561904546 /nfs/dbraw/zinc/90/45/46/561904546.db2.gz BAMHKNGMDRDKAR-HSZRJFAPSA-N 0 1 563.102 3.758 1 0 KHAFMN CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)CN2CCC(n3c4ccccc4n(C)c3=O)CC2)C1 ZINC000028126793 561905047 /nfs/dbraw/zinc/90/50/47/561905047.db2.gz FBKHZLPEOSPGLO-DEOSSOPVSA-N 0 1 596.654 3.825 1 0 KHAFMN CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(n3c4ccccc4n(C)c3=O)CC2)C1 ZINC000028126800 561905078 /nfs/dbraw/zinc/90/50/78/561905078.db2.gz FBKHZLPEOSPGLO-XMMPIXPASA-N 0 1 596.654 3.825 1 0 KHAFMN CC(=O)N1CCc2c(c(-c3ccc(OC(F)(F)F)cc3)nn2C[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 ZINC000028128878 561905365 /nfs/dbraw/zinc/90/53/65/561905365.db2.gz NCLYEACPZRWZCW-QFIPXVFZSA-N 0 1 598.626 3.694 1 0 KHAFMN CC(=O)N1CCc2c(c(-c3ccc(OC(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 ZINC000028128888 561905378 /nfs/dbraw/zinc/90/53/78/561905378.db2.gz NCLYEACPZRWZCW-JOCHJYFZSA-N 0 1 598.626 3.694 1 0 KHAFMN Cc1ccc2c(c1)n(C1CCN(C[C@@H](O)Cn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)c(=O)n2C ZINC000028129583 561905529 /nfs/dbraw/zinc/90/55/29/561905529.db2.gz UGLKTMABKZLPJO-XMMPIXPASA-N 0 1 646.736 3.546 1 0 KHAFMN Cc1ccc2c(c1)n(C1CCN(C[C@H](O)Cn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC1)c(=O)n2C ZINC000028129590 561905539 /nfs/dbraw/zinc/90/55/39/561905539.db2.gz UGLKTMABKZLPJO-DEOSSOPVSA-N 0 1 646.736 3.546 1 0 KHAFMN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccc(Cl)cc43)CC2)C1 ZINC000028135546 561906484 /nfs/dbraw/zinc/90/64/84/561906484.db2.gz PWRDJKQRHWRDSX-QFIPXVFZSA-N 0 1 653.127 3.881 1 0 KHAFMN CS(=O)(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(n3c(=O)[nH]c4ccc(Cl)cc43)CC2)C1 ZINC000028135552 561906487 /nfs/dbraw/zinc/90/64/87/561906487.db2.gz PWRDJKQRHWRDSX-JOCHJYFZSA-N 0 1 653.127 3.881 1 0 KHAFMN CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccc(Cl)cc43)CC2)C1 ZINC000028136229 561906587 /nfs/dbraw/zinc/90/65/87/561906587.db2.gz NXNBMJMGFHVRNG-QFIPXVFZSA-N 0 1 664.026 3.625 1 0 KHAFMN CS(=O)(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@H](O)CN2CCC(n3c(=O)[nH]c4ccc(Cl)cc43)CC2)C1 ZINC000028136238 561906625 /nfs/dbraw/zinc/90/66/25/561906625.db2.gz NXNBMJMGFHVRNG-JOCHJYFZSA-N 0 1 664.026 3.625 1 0 KHAFMN COc1ccc2c(c1)[nH]c(=O)n2C1CCN(C[C@@H](O)Cn2nc(-c3ccc(Br)cc3)c3c2CCN(C(C)=O)C3)CC1 ZINC000028137053 561906767 /nfs/dbraw/zinc/90/67/67/561906767.db2.gz YMQLLQKQRQQXHP-HSZRJFAPSA-N 0 1 623.552 3.567 1 0 KHAFMN COc1ccc2c(c1)[nH]c(=O)n2C1CCN(C[C@H](O)Cn2nc(-c3ccc(Br)cc3)c3c2CCN(C(C)=O)C3)CC1 ZINC000028137061 561906736 /nfs/dbraw/zinc/90/67/36/561906736.db2.gz YMQLLQKQRQQXHP-QHCPKHFHSA-N 0 1 623.552 3.567 1 0 KHAFMN CCN(CC)[C@H]1CC(=O)N([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O ZINC000028227148 561908325 /nfs/dbraw/zinc/90/83/25/561908325.db2.gz ROIAQVJIJMZSSX-GYVXDGDLSA-N 0 1 555.785 3.960 1 0 KHAFMN CC(C)CCC(=O)NC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000028232321 561909391 /nfs/dbraw/zinc/90/93/91/561909391.db2.gz HCEFMLJRSYXOBV-ORYMTKCHSA-N 0 1 668.880 3.942 1 0 KHAFMN CC(C)CC(=O)NC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000028233180 561909321 /nfs/dbraw/zinc/90/93/21/561909321.db2.gz IKKOPELNEKNAMF-KRCBVYEFSA-N 0 1 654.853 3.551 1 0 KHAFMN CC(C)CC(=O)NCC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000028238548 561910057 /nfs/dbraw/zinc/91/00/57/561910057.db2.gz VJUHOPKKAGBOIO-ORYMTKCHSA-N 0 1 668.880 3.942 1 0 KHAFMN CC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@@H](O)CN2CCC(n3c(=O)[nH]c4cccc(C)c43)CC2)C1 ZINC000028331947 561912827 /nfs/dbraw/zinc/91/28/27/561912827.db2.gz VQUXNXIPEAVFFP-DEOSSOPVSA-N 0 1 607.553 3.867 1 0 KHAFMN CC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@H](O)CN2CCC(n3c(=O)[nH]c4cccc(C)c43)CC2)C1 ZINC000028331955 561912854 /nfs/dbraw/zinc/91/28/54/561912854.db2.gz VQUXNXIPEAVFFP-XMMPIXPASA-N 0 1 607.553 3.867 1 0 KHAFMN CC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@@H](O)CN2CCC(n3c(=O)[nH]c4cc(C)ccc43)CC2)C1 ZINC000028335285 561913181 /nfs/dbraw/zinc/91/31/81/561913181.db2.gz QHXKDVRKMMCWRP-DEOSSOPVSA-N 0 1 607.553 3.867 1 0 KHAFMN CC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@H](O)CN2CCC(n3c(=O)[nH]c4cc(C)ccc43)CC2)C1 ZINC000028335292 561913357 /nfs/dbraw/zinc/91/33/57/561913357.db2.gz 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/nfs/dbraw/zinc/91/37/11/561913711.db2.gz UCQLUWCPLPDLFX-JOCHJYFZSA-N 0 1 633.602 3.824 1 0 KHAFMN Cn1c2ccc(Cl)cc2n(C2CCN(C[C@H](O)Cn3nc(-c4ccc(C(F)(F)F)cc4)c4c3CCN(S(C)(=O)=O)C4)CC2)c1=O ZINC000028341002 561913987 /nfs/dbraw/zinc/91/39/87/561913987.db2.gz QXIOGFFGXFJNOS-QHCPKHFHSA-N 0 1 667.154 3.891 1 0 KHAFMN CC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 ZINC000028344514 561914617 /nfs/dbraw/zinc/91/46/17/561914617.db2.gz KXSMGYLIYWBBRG-QHCPKHFHSA-N 0 1 593.526 3.558 1 0 KHAFMN CC(=O)N1CCc2c(c(-c3ccc(Br)cc3)nn2C[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 ZINC000028344521 561914667 /nfs/dbraw/zinc/91/46/67/561914667.db2.gz KXSMGYLIYWBBRG-HSZRJFAPSA-N 0 1 593.526 3.558 1 0 KHAFMN CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 ZINC000028344528 561914663 /nfs/dbraw/zinc/91/46/63/561914663.db2.gz KMQBHSPGLHHBDJ-QHCPKHFHSA-N 0 1 582.627 3.815 1 0 KHAFMN CC(=O)N1CCc2c(c(-c3ccc(C(F)(F)F)cc3)nn2C[C@H](O)CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)C1 ZINC000028344535 561914625 /nfs/dbraw/zinc/91/46/25/561914625.db2.gz KMQBHSPGLHHBDJ-HSZRJFAPSA-N 0 1 582.627 3.815 1 0 KHAFMN CC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2C[C@@H](O)CN2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)C1 ZINC000028345367 561914714 /nfs/dbraw/zinc/91/47/14/561914714.db2.gz XIZGCBGDWBTXCT-QHCPKHFHSA-N 0 1 658.516 3.539 1 0 KHAFMN CC(=O)N1CCc2c(c(-c3ccc(I)cc3)nn2C[C@H](O)CN2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)C1 ZINC000028345373 561914731 /nfs/dbraw/zinc/91/47/31/561914731.db2.gz XIZGCBGDWBTXCT-HSZRJFAPSA-N 0 1 658.516 3.539 1 0 KHAFMN C[C@H](Cc1c[nH]c2c1cccc2OS(C)(=O)=O)[NH2+]C[C@H](O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000028361170 561916866 /nfs/dbraw/zinc/91/68/66/561916866.db2.gz BORUUXXGFWWZKT-KOSHJBKYSA-N 0 1 543.667 3.561 1 0 KHAFMN CO[C@@H]1C[C@@H](C(=O)N2CCCN(C)CC2)N(C(=O)NCc2ccc(C(=O)N3CCCCc4sccc43)cc2Cl)C1 ZINC000028379610 561919864 /nfs/dbraw/zinc/91/98/64/561919864.db2.gz QPZRQOXEDOMSOS-RDGATRHJSA-N 0 1 588.174 3.848 1 0 KHAFMN CS(=O)(=O)c1cccc2c(CC[NH2+]C[C@H](O)c3cccc([N-]S(=O)(=O)c4cccc(Cl)c4)c3)c[nH]c21 ZINC000028384349 561920691 /nfs/dbraw/zinc/92/06/91/561920691.db2.gz LULHGWBRKLGYQP-QHCPKHFHSA-N 0 1 548.086 3.891 1 0 KHAFMN O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SC[C@H](O)CN1CCN(CCO)CC1 ZINC000028385377 561920980 /nfs/dbraw/zinc/92/09/80/561920980.db2.gz BWPCUHINXKFNEZ-QGZVFWFLSA-N 0 1 558.022 3.636 1 0 KHAFMN O=c1[nH]c2ccc(C(F)(F)F)cc2c(-c2cc(Cl)ccc2O)c1SC[C@@H](O)CN1CCN(CCO)CC1 ZINC000028385383 561920971 /nfs/dbraw/zinc/92/09/71/561920971.db2.gz BWPCUHINXKFNEZ-KRWDZBQOSA-N 0 1 558.022 3.636 1 0 KHAFMN CNc1cccc([C@@](O)(CCN2CCCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c2ccccc2)c1 ZINC000028385800 561921090 /nfs/dbraw/zinc/92/10/90/561921090.db2.gz JDEZYXDWDAPVDI-GDLZYMKVSA-N 0 1 507.700 3.966 1 0 KHAFMN CNc1cccc([C@](O)(CCN2CCCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c2ccccc2)c1 ZINC000028385808 561921049 /nfs/dbraw/zinc/92/10/49/561921049.db2.gz JDEZYXDWDAPVDI-LJAQVGFWSA-N 0 1 507.700 3.966 1 0 KHAFMN COCCN(CCNC(=O)c1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)cn1C)CCOC ZINC000028398134 561923409 /nfs/dbraw/zinc/92/34/09/561923409.db2.gz IVAGFAACDBTGPB-UHFFFAOYSA-N 0 1 694.793 3.993 1 0 KHAFMN Cn1cc(NC(=O)c2ccc(NC(=O)c3cc(NC(=O)c4cc5ccccc5cn4)cn3C)cc2)cc1C(=O)NCCN1CCC(O)CC1 ZINC000028457723 561924241 /nfs/dbraw/zinc/92/42/41/561924241.db2.gz ZEVRVTHQYAGAIP-UHFFFAOYSA-N 0 1 662.751 3.855 1 0 KHAFMN C[C@H](C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21)C(C)(C)C)N(C)C ZINC000028458797 561924671 /nfs/dbraw/zinc/92/46/71/561924671.db2.gz BUZJMOVADKEUOX-HAZIQVTBSA-N 0 1 548.728 3.710 1 0 KHAFMN C[C@H](C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C)N(C)C ZINC000028458800 561924694 /nfs/dbraw/zinc/92/46/94/561924694.db2.gz BUZJMOVADKEUOX-GHTCTGIBSA-N 0 1 548.728 3.710 1 0 KHAFMN C[C@@H](C(=O)N[C@H](C(=O)N1C[C@@H](Oc2ccccc2)C[C@H]1C(=O)N[C@H]1CCCc2ccccc21)C(C)(C)C)N(C)C ZINC000028458803 561924673 /nfs/dbraw/zinc/92/46/73/561924673.db2.gz BUZJMOVADKEUOX-GUGRYZTLSA-N 0 1 548.728 3.710 1 0 KHAFMN CS(=O)(=O)c1ccc([C@@H](CC(=O)[O-])n2ccc3cc(OCCc4ccc5c([nH+]4)NCCC5)ccc32)cn1 ZINC000028465106 561926191 /nfs/dbraw/zinc/92/61/91/561926191.db2.gz JSXRQHGDURETKY-XMMPIXPASA-N 0 1 520.611 3.879 1 0 KHAFMN CS(=O)(=O)c1ccc([C@H](CC(=O)[O-])n2ccc3cc(OCCc4ccc5c([nH+]4)NCCC5)ccc32)cn1 ZINC000028465111 561926157 /nfs/dbraw/zinc/92/61/57/561926157.db2.gz JSXRQHGDURETKY-DEOSSOPVSA-N 0 1 520.611 3.879 1 0 KHAFMN CS(=O)(=O)c1cncc([C@@H](CC(=O)[O-])n2ccc3cc(OCCc4ccc5c([nH+]4)NCCC5)ccc32)c1 ZINC000028475421 561927907 /nfs/dbraw/zinc/92/79/07/561927907.db2.gz XRFHJLOFJUFLJB-RUZDIDTESA-N 0 1 520.611 3.879 1 0 KHAFMN CS(=O)(=O)c1cncc([C@H](CC(=O)[O-])n2ccc3cc(OCCc4ccc5c([nH+]4)NCCC5)ccc32)c1 ZINC000028475424 561927923 /nfs/dbraw/zinc/92/79/23/561927923.db2.gz XRFHJLOFJUFLJB-VWLOTQADSA-N 0 1 520.611 3.879 1 0 KHAFMN C[NH+](C)CCCOc1ccc(CN2CC[C@H](NC(=O)[C@H](CCC(=O)[O-])NC(=O)c3ccc(Cl)c(Cl)c3)C2)cc1 ZINC000028475901 561928181 /nfs/dbraw/zinc/92/81/81/561928181.db2.gz RKNIENCDWXXRHQ-OFVILXPXSA-N 0 1 579.525 3.678 1 0 KHAFMN CC(C)C[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)NC(C)(C)C)c1cccc(N2CCN(C)CC2)c1 ZINC000028524914 561931006 /nfs/dbraw/zinc/93/10/06/561931006.db2.gz FRIVMVVGIHXEKK-IDZRBWSNSA-N 0 1 573.782 3.551 1 0 KHAFMN CC(C)S(=O)(=O)CC[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000028529007 561933597 /nfs/dbraw/zinc/93/35/97/561933597.db2.gz JKJRNMWCKRTZJU-KRCBVYEFSA-N 0 1 675.893 3.602 1 0 KHAFMN CC(C)(C)c1nc(N2CCN(CCCCn3ccc(N4CCCCC4)nc3=O)CC2)cc(C(F)(F)F)n1 ZINC000028567910 561937004 /nfs/dbraw/zinc/93/70/04/561937004.db2.gz WZWWBVCSJDIKCC-UHFFFAOYSA-N 0 1 521.632 3.942 1 0 KHAFMN COc1cc2c(cc1OCCCN1CCOCC1)ncnc2Nc1ncc(CC(=O)Nc2cccc(F)c2)o1 ZINC000028568606 561937435 /nfs/dbraw/zinc/93/74/35/561937435.db2.gz LTAXYBWNTNCTIU-UHFFFAOYSA-N 0 1 536.564 3.791 1 0 KHAFMN Cc1cc(N2CCN(CCO)CC2)nc2ccc(NC(=O)COc3ccc(OC(F)(F)F)cc3)cc12 ZINC000028569672 561938295 /nfs/dbraw/zinc/93/82/95/561938295.db2.gz BUMJLIRKJQBOKV-UHFFFAOYSA-N 0 1 504.509 3.574 1 0 KHAFMN CCc1cc(Nc2cc(=O)n(CCCC[NH+]3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5CC)CC3)c(=O)[nH]2)ccc1C ZINC000028569675 561938367 /nfs/dbraw/zinc/93/83/67/561938367.db2.gz NNTJRXFQKMHWCH-UHFFFAOYSA-N 0 1 618.710 3.926 1 0 KHAFMN Cc1ccc(Nc2cc(=O)n(CCCC[NH+]3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)c(=O)[nH]2)cc1C ZINC000028570012 561938434 /nfs/dbraw/zinc/93/84/34/561938434.db2.gz QMEXXOBVLGXEIR-UHFFFAOYSA-N 0 1 616.694 3.987 1 0 KHAFMN CN(Cc1ccccc1)Cc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(C)(=O)=O)cc2)cc1 ZINC000028572684 561940396 /nfs/dbraw/zinc/94/03/96/561940396.db2.gz WECSIKINZAPKNB-UHFFFAOYSA-N 0 1 502.644 3.956 1 0 KHAFMN CCCc1c(C(=O)NCCCCN2CCN(c3ccccc3OC)CC2)nnn1Cc1ccc(OC)cc1 ZINC000028604068 561940597 /nfs/dbraw/zinc/94/05/97/561940597.db2.gz VNQMWRQYPRIJGM-UHFFFAOYSA-N 0 1 520.678 3.628 1 0 KHAFMN CCN(c1cc(OC)cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[n-]c21)[C@@H]1CC[N@@H+](CC)C1 ZINC000028642423 561943628 /nfs/dbraw/zinc/94/36/28/561943628.db2.gz QGPQKWYMNWOLLI-JOCHJYFZSA-N 0 1 519.646 3.546 1 0 KHAFMN CCN(c1cc(OC)cc2c(=O)cc(C(=O)Nc3ccc(N4CCOCC4)cc3)[n-]c21)[C@H]1CC[N@@H+](CC)C1 ZINC000028642425 561943640 /nfs/dbraw/zinc/94/36/40/561943640.db2.gz QGPQKWYMNWOLLI-QFIPXVFZSA-N 0 1 519.646 3.546 1 0 KHAFMN O=C(CN1CCN(C(=O)CCCCN2CCN(c3ccccc3F)CC2)CC1)Nc1ccccc1Cl ZINC000028646745 561945313 /nfs/dbraw/zinc/94/53/13/561945313.db2.gz KMMMGLVGXUMOBV-UHFFFAOYSA-N 0 1 516.061 3.554 1 0 KHAFMN O=C(CN1CCN(C(=O)CCCCN2CCN(c3ccc(F)cc3)CC2)CC1)Nc1ccccc1Cl ZINC000028646847 561945438 /nfs/dbraw/zinc/94/54/38/561945438.db2.gz AQUUACUTDVWBJA-UHFFFAOYSA-N 0 1 516.061 3.554 1 0 KHAFMN CC(C)[C@H](NC(=O)[C@H](CCC1CCCCC1)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c43)C[C@H]2N(C)C1)C(=O)N1CCC[C@H]1C(N)=O ZINC000028655483 561946584 /nfs/dbraw/zinc/94/65/84/561946584.db2.gz CORMEWQNFDRECN-HKRXKFSESA-N 0 1 630.834 3.500 1 0 KHAFMN CC(C)[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c43)C[C@H]2N(C)C1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000028655496 561946548 /nfs/dbraw/zinc/94/65/48/561946548.db2.gz YNMVMEOICCVXBZ-YLEYOLFGSA-N 0 1 644.861 3.748 1 0 KHAFMN CC(C)[C@H](NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c43)C[C@H]2N(C)C1)C(=O)N[C@@H](CCC1CCCCC1)C(=O)N1CCC[C@H](C(N)=O)C1 ZINC000028655499 561946702 /nfs/dbraw/zinc/94/67/02/561946702.db2.gz YNMVMEOICCVXBZ-RYSAPQFRSA-N 0 1 644.861 3.748 1 0 KHAFMN Cc1cc2nc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nnc2cc1-c1ccccc1CO ZINC000028702846 561947465 /nfs/dbraw/zinc/94/74/65/561947465.db2.gz WGYVOINAPLYJAH-UHFFFAOYSA-N 0 1 518.643 3.610 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(O)c3c(=O)cc(OCC(=O)N4CCN(Cc5ccc(OC)cc5)CC4)cc-3o2)ccc1OC ZINC000028703024 561947563 /nfs/dbraw/zinc/94/75/63/561947563.db2.gz QRLKAYFRZABNIG-UHFFFAOYSA-N 0 1 632.666 3.848 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(=O)c3c(O)cc(OCC(=O)N4CCN(Cc5ccc(OC)cc5)CC4)cc3o2)ccc1OC ZINC000028703024 561947561 /nfs/dbraw/zinc/94/75/61/561947561.db2.gz QRLKAYFRZABNIG-UHFFFAOYSA-N 0 1 632.666 3.848 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(O)c3c(=O)cc(OCC(=O)N4CCN(Cc5ccc(OC)cc5OC)CC4)cc-3o2)ccc1OC ZINC000028703028 561947583 /nfs/dbraw/zinc/94/75/83/561947583.db2.gz RSTLGRPGRRPTRW-UHFFFAOYSA-N 0 1 662.692 3.857 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(=O)c3c(O)cc(OCC(=O)N4CCN(Cc5ccc(OC)cc5OC)CC4)cc3o2)ccc1OC ZINC000028703028 561947582 /nfs/dbraw/zinc/94/75/82/561947582.db2.gz RSTLGRPGRRPTRW-UHFFFAOYSA-N 0 1 662.692 3.857 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(O)c3c(=O)cc(OCC(=O)N4CCN(Cc5c(OC)cc(OC)cc5OC)CC4)cc-3o2)ccc1OC ZINC000028703030 561947556 /nfs/dbraw/zinc/94/75/56/561947556.db2.gz ZLFKEEOPQGMFGO-UHFFFAOYSA-N 0 1 692.718 3.865 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(=O)c3c(O)cc(OCC(=O)N4CCN(Cc5c(OC)cc(OC)cc5OC)CC4)cc3o2)ccc1OC ZINC000028703030 561947554 /nfs/dbraw/zinc/94/75/54/561947554.db2.gz ZLFKEEOPQGMFGO-UHFFFAOYSA-N 0 1 692.718 3.865 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(O)c3c(=O)cc(OCC(=O)N4CCN(Cc5ccc(O)c(OC)c5OC)CC4)cc-3o2)ccc1OC ZINC000028703032 561947602 /nfs/dbraw/zinc/94/76/02/561947602.db2.gz FHZIPCJLSUODOC-UHFFFAOYSA-N 0 1 678.691 3.562 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(=O)c3c(O)cc(OCC(=O)N4CCN(Cc5ccc(O)c(OC)c5OC)CC4)cc3o2)ccc1OC ZINC000028703032 561947600 /nfs/dbraw/zinc/94/76/00/561947600.db2.gz FHZIPCJLSUODOC-UHFFFAOYSA-N 0 1 678.691 3.562 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(O)c3c(=O)cc(OCC(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc-3o2)ccc1OC ZINC000028703038 561947539 /nfs/dbraw/zinc/94/75/39/561947539.db2.gz YOAGXPYCSXOROP-UHFFFAOYSA-N 0 1 612.632 3.574 1 0 KHAFMN CCOC(=O)COc1cc(-c2cc(=O)c3c(O)cc(OCC(=O)N4CCN(C(=O)OC(C)(C)C)CC4)cc3o2)ccc1OC ZINC000028703038 561947538 /nfs/dbraw/zinc/94/75/38/561947538.db2.gz YOAGXPYCSXOROP-UHFFFAOYSA-N 0 1 612.632 3.574 1 0 KHAFMN COc1ccc(CN2CCN(C(=O)COc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)CC2)c(OC)c1OC ZINC000028703053 561947575 /nfs/dbraw/zinc/94/75/75/561947575.db2.gz LEWCWFMYPUYGCP-UHFFFAOYSA-N 0 1 560.603 3.915 1 0 KHAFMN O=C(CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCC1)N1CCC(N2CCOCC2)CC1 ZINC000028711680 561952199 /nfs/dbraw/zinc/95/21/99/561952199.db2.gz QWEZKFRCENTWML-SSEXGKCCSA-N 0 1 673.880 3.891 1 0 KHAFMN O=C(CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCC1)N1CCC(N2CCOCC2)CC1 ZINC000028711681 561952185 /nfs/dbraw/zinc/95/21/85/561952185.db2.gz VAMVTVGHAKZXHC-GDLZYMKVSA-N 0 1 659.853 3.501 1 0 KHAFMN O=C(CCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCC1)N1CCN(C2CCOCC2)CC1 ZINC000028711685 561952361 /nfs/dbraw/zinc/95/23/61/561952361.db2.gz ASOICHOYACLMGC-GDLZYMKVSA-N 0 1 659.853 3.501 1 0 KHAFMN COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1ccc(-c2nc3cc(C)c(C)cc3[nH]2)cc1 ZINC000028712792 561953270 /nfs/dbraw/zinc/95/32/70/561953270.db2.gz ASLPVBDUFMXHDG-NSOVKSMOSA-N 0 1 580.645 3.517 1 0 KHAFMN CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1 ZINC000028763631 561958835 /nfs/dbraw/zinc/95/88/35/561958835.db2.gz YKGFCXAVGLYHPE-RRWAUBOMSA-N 0 1 689.902 3.823 1 0 KHAFMN CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)Cc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1 ZINC000028763635 561958828 /nfs/dbraw/zinc/95/88/28/561958828.db2.gz YKGFCXAVGLYHPE-BUFBYLGTSA-N 0 1 689.902 3.823 1 0 KHAFMN CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1 ZINC000028764086 561958866 /nfs/dbraw/zinc/95/88/66/561958866.db2.gz GKJKDBJJJCYMPS-RRWAUBOMSA-N 0 1 705.901 3.659 1 0 KHAFMN CC[C@@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)COc1ccccc1)C(C)C)C(=O)N(C)c1ccccn1 ZINC000028764090 561959057 /nfs/dbraw/zinc/95/90/57/561959057.db2.gz GKJKDBJJJCYMPS-BUFBYLGTSA-N 0 1 705.901 3.659 1 0 KHAFMN CC(=O)N[C@@H](CCCCNC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1nc2ccccc2[nH]1 ZINC000028821098 561966155 /nfs/dbraw/zinc/96/61/55/561966155.db2.gz MDXGSFQPRAXXFR-MHDHXZMLSA-N 0 1 610.759 3.873 1 0 KHAFMN O=C(N[C@@H]1CC[C@@H](c2ccccc2)CN(CC2CC2)C1=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1 ZINC000028824314 561969407 /nfs/dbraw/zinc/96/94/07/561969407.db2.gz ANPOMVNSKAJOBS-AOYPEHQESA-N 0 1 528.657 3.770 1 0 KHAFMN O=C(N[C@@H]1C[C@@H](c2ccccc2)CCN(CC2CC2)C1=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1 ZINC000028824316 561969443 /nfs/dbraw/zinc/96/94/43/561969443.db2.gz TUXVCNZWFXHVRY-AZGAKELHSA-N 0 1 528.657 3.770 1 0 KHAFMN O=C(N[C@H]1C[C@@H](c2ccccc2)CCN(CC2CC2)C1=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1 ZINC000028824317 561969397 /nfs/dbraw/zinc/96/93/97/561969397.db2.gz TUXVCNZWFXHVRY-AHWVRZQESA-N 0 1 528.657 3.770 1 0 KHAFMN O=C(N[C@@H]1C[C@H](c2ccccc2)CCN(CC2CC2)C1=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1 ZINC000028824318 561969439 /nfs/dbraw/zinc/96/94/39/561969439.db2.gz TUXVCNZWFXHVRY-AOYPEHQESA-N 0 1 528.657 3.770 1 0 KHAFMN O=C(N[C@H]1C[C@H](c2ccccc2)CCN(CC2CC2)C1=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1 ZINC000028824319 561969385 /nfs/dbraw/zinc/96/93/85/561969385.db2.gz TUXVCNZWFXHVRY-RSXGOPAZSA-N 0 1 528.657 3.770 1 0 KHAFMN COc1cccc(C(=N)Nc2cc(C(=O)Nc3cc(C(=O)Nc4nc(C(=O)NCCN5CCOCC5)c(C(C)C)s4)n(C)c3)n(C)c2)c1 ZINC000028864274 561973093 /nfs/dbraw/zinc/97/30/93/561973093.db2.gz PXEQCJQDUHZWBP-UHFFFAOYSA-N 0 1 675.816 3.956 1 0 KHAFMN O=C(OC[C@@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCNCC1 ZINC000028879118 561976190 /nfs/dbraw/zinc/97/61/90/561976190.db2.gz UTGTYKXGHNMKEA-UNMCSNQZSA-N 0 1 513.994 3.945 1 0 KHAFMN O=C(OC[C@@H]1CCC[C@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCNCC1 ZINC000028879124 561976166 /nfs/dbraw/zinc/97/61/66/561976166.db2.gz UTGTYKXGHNMKEA-RBBKRZOGSA-N 0 1 513.994 3.945 1 0 KHAFMN O=C(OC[C@H]1CCC[C@@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCNCC1 ZINC000028879130 561976194 /nfs/dbraw/zinc/97/61/94/561976194.db2.gz UTGTYKXGHNMKEA-IRLDBZIGSA-N 0 1 513.994 3.945 1 0 KHAFMN O=C(OC[C@H]1CCC[C@H](c2cc(F)cc(F)c2)N1S(=O)(=O)c1ccc(Cl)cc1)N1CCNCC1 ZINC000028879136 561976179 /nfs/dbraw/zinc/97/61/79/561976179.db2.gz UTGTYKXGHNMKEA-IFMALSPDSA-N 0 1 513.994 3.945 1 0 KHAFMN COc1cc(Br)cc(C(=O)NCCCCN2CCc3cc4c(cc3C2)OCCO4)c1OC ZINC000028882527 561977108 /nfs/dbraw/zinc/97/71/08/561977108.db2.gz VYQRRTHTVKWPGR-UHFFFAOYSA-N 0 1 505.409 3.806 1 0 KHAFMN Cc1cc(COc2ccc(C(=O)NC[C@]3(C4CC[NH+](C5CCOCC5)CC4)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028892598 561978439 /nfs/dbraw/zinc/97/84/39/561978439.db2.gz JAJGEGVZSPWXRV-UHFFFAOYSA-N 0 1 599.688 3.936 1 0 KHAFMN Cc1cc(COc2ccc(C(=O)NC[C@@]3(C4CC[NH+](C5CCOCC5)CC4)C(=O)[N-]C(=O)NC3=O)cc2)c2ccccc2n1 ZINC000028892598 561978437 /nfs/dbraw/zinc/97/84/37/561978437.db2.gz JAJGEGVZSPWXRV-UHFFFAOYSA-N 0 1 599.688 3.936 1 0 KHAFMN Cc1cc(C(=O)NC[C@H]2CN(c3cc(F)c4c(c3)CCCc3c-4n[nH]c3-c3cc(C)on3)C(=O)O2)no1 ZINC000028949332 561980467 /nfs/dbraw/zinc/98/04/67/561980467.db2.gz HBPUFFAIESZPMR-INIZCTEOSA-N 0 1 506.494 3.720 1 0 KHAFMN CC(C)(CO)N1CCN(C(=O)CC2([C@H]3CCC[C@@H](C4CC4)N3S(=O)(=O)c3ccc(Cl)cc3)CC2)CC1 ZINC000028950686 561981442 /nfs/dbraw/zinc/98/14/42/561981442.db2.gz BTCOCIJZIJLOOZ-BJKOFHAPSA-N 0 1 538.154 3.747 1 0 KHAFMN Cc1cc(Br)ccc1CNC[C@H](NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1)C(=O)NC(C)(C)C ZINC000028952406 561981917 /nfs/dbraw/zinc/98/19/17/561981917.db2.gz DSNRPHZPZPKEDF-FQEVSTJZSA-N 0 1 571.438 3.695 1 0 KHAFMN CCOP(=O)(OCC)c1ccc(NC(=O)[C@@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(OC)cc2)cc1 ZINC000028957977 561983422 /nfs/dbraw/zinc/98/34/22/561983422.db2.gz IJWRYRBQCVSBIF-YTMVLYRLSA-N 0 1 635.676 3.841 1 0 KHAFMN O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc(-c4nc5cc(Cl)ccc5[nH]4)cc3)nc2)C(=O)N1 ZINC000028960799 561984132 /nfs/dbraw/zinc/98/41/32/561984132.db2.gz MYWFODDQTUULHX-UHFFFAOYSA-N 0 1 502.918 3.776 1 0 KHAFMN CC[C@@H]1CCC[C@H](C2(CC(=O)N3CCN(C(C)(C)CO)CC3)CC2)N1S(=O)(=O)c1ccc(Cl)cc1 ZINC000029038532 561989028 /nfs/dbraw/zinc/98/90/28/561989028.db2.gz DORVKDBVLHMAPQ-FYYLOGMGSA-N 0 1 526.143 3.747 1 0 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535.446 3.775 1 0 KHAFMN CSc1sc(C(=N)N)cc1S(=O)(=O)c1cccc(-c2c(C)cccc2NC(=O)CS(C)(=O)=O)c1 ZINC000029038848 561989262 /nfs/dbraw/zinc/98/92/62/561989262.db2.gz YXZFTTDBDFNQJY-UHFFFAOYSA-N 0 1 537.710 3.545 1 0 KHAFMN Cc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4ccccc4F)cc3F)c12 ZINC000029040558 561990649 /nfs/dbraw/zinc/99/06/49/561990649.db2.gz XVHNAGNSEXZDNC-UHFFFAOYSA-N 0 1 522.556 3.987 1 0 KHAFMN Cc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)c4cccs4)cc3F)c12 ZINC000029040578 561990644 /nfs/dbraw/zinc/99/06/44/561990644.db2.gz GWJJSPXDFYUKDS-UHFFFAOYSA-N 0 1 510.595 3.909 1 0 KHAFMN Cc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)CC(=O)Nc4ccc(F)cc4)cc3F)c12 ZINC000029040592 561990683 /nfs/dbraw/zinc/99/06/83/561990683.db2.gz IAVWXGZIULVTLN-UHFFFAOYSA-N 0 1 579.608 3.702 1 0 KHAFMN Cc1c(OCCN2CCN(C)CC2)cn2ncnc(Oc3ccc(NC(=O)NC(=O)Cc4ccc(F)cc4)cc3F)c12 ZINC000029040604 561990798 /nfs/dbraw/zinc/99/07/98/561990798.db2.gz JGKKVHUMEAYNGF-UHFFFAOYSA-N 0 1 579.608 3.625 1 0 KHAFMN O=C(Cc1ccc(F)cc1)NC(=O)Nc1ccc(Oc2ncnn3ccc(CN4CCC(O)CC4)c23)c(F)c1 ZINC000029040631 561990780 /nfs/dbraw/zinc/99/07/80/561990780.db2.gz PEXLOCWUDPQMOT-UHFFFAOYSA-N 0 1 536.539 3.647 1 0 KHAFMN CC(=O)NC1CCN(Cc2ccn3ncnc(Oc4ccc(NC(=O)NC(=O)Cc5ccc(F)cc5)cc4F)c23)CC1 ZINC000029040633 561990742 /nfs/dbraw/zinc/99/07/42/561990742.db2.gz JTZCINZNRFOJCN-UHFFFAOYSA-N 0 1 577.592 3.791 1 0 KHAFMN CCn1cnc(CCNc2cc[nH]c(=O)c2-c2nc3c(cc(N4CCOCC4)cc3C)[nH]2)c1Br ZINC000029040911 561990841 /nfs/dbraw/zinc/99/08/41/561990841.db2.gz SHPXQHPAJZUZSQ-UHFFFAOYSA-N 0 1 526.439 3.697 1 0 KHAFMN Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4nc(Cl)n(C)c4Cl)cc[nH]c3=O)nc21 ZINC000029040931 561990896 /nfs/dbraw/zinc/99/08/96/561990896.db2.gz LZGJJVGDHDDRLZ-UHFFFAOYSA-N 0 1 502.406 3.758 1 0 KHAFMN CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc([C@@H]4CCCS4(=O)=O)ccc3N2)c1=O ZINC000029046329 561992872 /nfs/dbraw/zinc/99/28/72/561992872.db2.gz DYCUGDBSTQAMOO-SFHVURJKSA-N 0 1 562.695 3.534 1 0 KHAFMN CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc([C@H]4CCCS4(=O)=O)ccc3N2)c1=O ZINC000029046332 561992850 /nfs/dbraw/zinc/99/28/50/561992850.db2.gz DYCUGDBSTQAMOO-GOSISDBHSA-N 0 1 562.695 3.534 1 0 KHAFMN CS(=O)(=O)Nc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC3CCCCC3)c1=O)N2 ZINC000029046576 561993090 /nfs/dbraw/zinc/99/30/90/561993090.db2.gz LSIRVFDLEUFENT-UHFFFAOYSA-N 0 1 577.710 3.580 1 0 KHAFMN CCNC(=O)c1cn2ncnc(Nc3cc(NC(=O)c4cccc(N5CCN(C)CC5)c4)ccc3C)c2c1C ZINC000029049277 561993999 /nfs/dbraw/zinc/99/39/99/561993999.db2.gz RGIUJLBCWXOSRA-UHFFFAOYSA-N 0 1 526.645 3.844 1 0 KHAFMN COc1ccc(C)c(O[C@@H](CC[NH+]2CCC(n3c4ccccc4n(Cc4nn[n-]n4)c3=O)CC2)C(C)C)c1 ZINC000029062572 561996028 /nfs/dbraw/zinc/99/60/28/561996028.db2.gz UWNSOTJULHQSPQ-VWLOTQADSA-N 0 1 519.650 3.812 1 0 KHAFMN COc1ccc(C)c(O[C@H](CC[NH+]2CCC(n3c4ccccc4n(Cc4nn[n-]n4)c3=O)CC2)C(C)C)c1 ZINC000029062578 561996034 /nfs/dbraw/zinc/99/60/34/561996034.db2.gz UWNSOTJULHQSPQ-RUZDIDTESA-N 0 1 519.650 3.812 1 0 KHAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc(-c2ccccc2)c[nH]1 ZINC000029062678 561996069 /nfs/dbraw/zinc/99/60/69/561996069.db2.gz LKMAEHUMCHTBER-XCZPVHLTSA-N 0 1 523.637 3.539 1 0 in-vivo KHAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCc1nc2ccccc2s1 ZINC000029062903 561996208 /nfs/dbraw/zinc/99/62/08/561996208.db2.gz AWMRTINMSUQIBM-ZCYQVOJMSA-N 0 1 514.651 3.758 1 0 in-vivo KHAFMN COc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2)CC1 ZINC000029064434 561996269 /nfs/dbraw/zinc/99/62/69/561996269.db2.gz GMMMLQZLHXIAPP-UHFFFAOYSA-N 0 1 529.616 3.752 1 0 KHAFMN CCOc1ccccc1N1CCN(CCC(=O)NCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1 ZINC000029064451 561996401 /nfs/dbraw/zinc/99/64/01/561996401.db2.gz JZZFOTMVZCOMSO-UHFFFAOYSA-N 0 1 529.616 3.752 1 0 KHAFMN COc1ccc(-n2c(CNC(=O)CCCN3CCN(c4ccccc4OC)CC3)nc3ccc(F)cc3c2=O)cc1 ZINC000029123152 561996440 /nfs/dbraw/zinc/99/64/40/561996440.db2.gz ZZBDQCGTSJPVIH-UHFFFAOYSA-N 0 1 559.642 3.761 1 0 KHAFMN O=C(CCCN1CCN(c2ccccc2F)CC1)NCc1nc2cc(F)ccc2c(=O)n1-c1ccccc1 ZINC000029123191 561996576 /nfs/dbraw/zinc/99/65/76/561996576.db2.gz OSLAODHMSMMGIP-UHFFFAOYSA-N 0 1 517.580 3.883 1 0 KHAFMN COc1ccc(-n2c(CNC(=O)CCCN3CCN(c4ccccc4OC)CC3)nc3ccccc3c2=O)cc1 ZINC000029123227 561996543 /nfs/dbraw/zinc/99/65/43/561996543.db2.gz NTLZBEVDLLOUIT-UHFFFAOYSA-N 0 1 541.652 3.622 1 0 KHAFMN O=C(CCCN1CCN(c2ccccc2F)CC1)NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1 ZINC000029123269 561996550 /nfs/dbraw/zinc/99/65/50/561996550.db2.gz MBXJBQIDVNTIFX-UHFFFAOYSA-N 0 1 517.580 3.883 1 0 KHAFMN COc1cccc(-n2c(CNC(=O)CCCN3CCN(c4ccccc4OC)CC3)nc3ccc(F)cc3c2=O)c1 ZINC000029123301 561996732 /nfs/dbraw/zinc/99/67/32/561996732.db2.gz DHNJJWILPRYUES-UHFFFAOYSA-N 0 1 559.642 3.761 1 0 KHAFMN COc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2)CC1 ZINC000029123339 561996763 /nfs/dbraw/zinc/99/67/63/561996763.db2.gz GRNKXTVUQCOUIS-UHFFFAOYSA-N 0 1 511.626 3.613 1 0 KHAFMN CCOc1ccccc1N1CCN(CCC(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2)CC1 ZINC000029123340 561996760 /nfs/dbraw/zinc/99/67/60/561996760.db2.gz ZMQZCUIPVCGSQD-UHFFFAOYSA-N 0 1 511.626 3.613 1 0 KHAFMN COc1cccc(-n2c(CNC(=O)CCCN3CCN(c4ccccc4OC)CC3)nc3ccccc3c2=O)c1 ZINC000029123374 561996755 /nfs/dbraw/zinc/99/67/55/561996755.db2.gz WUSUDORTUZINRA-UHFFFAOYSA-N 0 1 541.652 3.622 1 0 KHAFMN COc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2OC)CC1 ZINC000029123478 561996830 /nfs/dbraw/zinc/99/68/30/561996830.db2.gz QPWKDTOBYIPWAW-UHFFFAOYSA-N 0 1 559.642 3.761 1 0 KHAFMN COc1ccccc1N1CCN(CCCC(=O)NCc2nc3cc(F)ccc3c(=O)n2-c2ccccc2)CC1 ZINC000029123487 561996827 /nfs/dbraw/zinc/99/68/27/561996827.db2.gz MQLHYMHUQCHUNA-UHFFFAOYSA-N 0 1 529.616 3.752 1 0 KHAFMN COc1ccccc1N1CCN(CCCC(=O)NCc2nc3ccccc3c(=O)n2-c2ccccc2OC)CC1 ZINC000029123554 561996787 /nfs/dbraw/zinc/99/67/87/561996787.db2.gz JOOWHUOUYYERSK-UHFFFAOYSA-N 0 1 541.652 3.622 1 0 KHAFMN Nc1ccccc1NC(=O)c1ccc(CNc2nc(NCCN3CCOCC3)nc(NC3Cc4ccccc4C3)n2)cc1 ZINC000029127730 562000162 /nfs/dbraw/zinc/00/01/62/562000162.db2.gz XPFFRJLMCUESRV-UHFFFAOYSA-N 0 1 579.709 3.642 1 0 KHAFMN O=C([O-])CCc1cc(=O)n(CC(=O)NCC2CCC(Nc3[nH]c4ccccc4[nH+]3)CC2)c2ccccc12 ZINC000029128435 562000889 /nfs/dbraw/zinc/00/08/89/562000889.db2.gz ABHIMJYWHVDZIU-UHFFFAOYSA-N 0 1 501.587 3.682 1 0 KHAFMN CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(-c4cnoc4)ccc3N2)c1=O ZINC000029128828 562001279 /nfs/dbraw/zinc/00/12/79/562001279.db2.gz SHMRPYVTTPPDCI-UHFFFAOYSA-N 0 1 511.585 3.940 1 0 KHAFMN CC(C)CCn1nc(-c2cccs2)c(O)c(C2=NS(=O)(=O)c3cc(NC(=O)C4CC4)ccc3N2)c1=O ZINC000029128968 562001458 /nfs/dbraw/zinc/00/14/58/562001458.db2.gz ZNUGNSBMHVCALB-UHFFFAOYSA-N 0 1 527.628 3.633 1 0 KHAFMN CCOC(=O)[C@@H](C)Oc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2 ZINC000029129090 562001584 /nfs/dbraw/zinc/00/15/84/562001584.db2.gz MMGONUHDKHYILM-OAHLLOKOSA-N 0 1 560.654 3.615 1 0 KHAFMN CCOC(=O)[C@H](C)Oc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c(-c3cccs3)nn(CCC(C)C)c1=O)N2 ZINC000029129091 562001647 /nfs/dbraw/zinc/00/16/47/562001647.db2.gz MMGONUHDKHYILM-HNNXBMFYSA-N 0 1 560.654 3.615 1 0 KHAFMN Cn1nnnc1-c1cc(NC(=O)NCCC[N@H+]2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(C(C)(C)C(=O)[O-])c1 ZINC000029129156 562001714 /nfs/dbraw/zinc/00/17/14/562001714.db2.gz OMYKGVIQNBTKOU-FQEVSTJZSA-N 0 1 537.640 3.845 1 0 KHAFMN C/C(=C\S(=O)(=O)N[C@@H]1CCN(c2ccc(-n3cncc3CN(C)C)cc2F)C1=O)c1ccc(Cl)s1 ZINC000029130405 562002579 /nfs/dbraw/zinc/00/25/79/562002579.db2.gz LQSDVSLUDFUDNW-OCKXMSAZSA-N 0 1 538.070 3.874 1 0 KHAFMN C/C(=C\S(=O)(=O)N[C@H]1CCN(c2ccc(-n3cncc3CN(C)C)cc2F)C1=O)c1ccc(Cl)s1 ZINC000029130407 562002549 /nfs/dbraw/zinc/00/25/49/562002549.db2.gz LQSDVSLUDFUDNW-LLLGYDHXSA-N 0 1 538.070 3.874 1 0 KHAFMN COc1cc(CN[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(O)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)cc(OC)c1 ZINC000029203318 562004827 /nfs/dbraw/zinc/00/48/27/562004827.db2.gz OFDVXWYZNMZRRS-GVQBMFDGSA-N 0 1 549.576 3.921 1 0 KHAFMN CCCc1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)no1 ZINC000029219497 562006939 /nfs/dbraw/zinc/00/69/39/562006939.db2.gz ITXAAADARXPCRG-DEOSSOPVSA-N 0 1 507.616 3.751 1 0 KHAFMN O=C1CN([C@H]2CCN(Cc3ccccc3)C2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@@H](c3ccc4c(c3)OCO4)N12 ZINC000029221050 562007219 /nfs/dbraw/zinc/00/72/19/562007219.db2.gz PPJODYFRWIXBIM-NKEDMJSUSA-N 0 1 534.616 3.856 1 0 KHAFMN C[C@@H](O)CCCc1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)no1 ZINC000029221055 562007207 /nfs/dbraw/zinc/00/72/07/562007207.db2.gz HAFJMWSREDSTPG-IBVKSMDESA-N 0 1 551.669 3.502 1 0 KHAFMN C[C@H](O)CCCc1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)no1 ZINC000029221061 562007271 /nfs/dbraw/zinc/00/72/71/562007271.db2.gz HAFJMWSREDSTPG-FNZWTVRRSA-N 0 1 551.669 3.502 1 0 KHAFMN CC(=O)CCCc1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)no1 ZINC000029221454 562007198 /nfs/dbraw/zinc/00/71/98/562007198.db2.gz DKMUNYSOBFMRIL-SANMLTNESA-N 0 1 549.653 3.710 1 0 KHAFMN CNC(=O)N[C@H](c1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)no1)c1ccc(F)cc1 ZINC000029222118 562007361 /nfs/dbraw/zinc/00/73/61/562007361.db2.gz DVYQAZHFWGJCRQ-VMPREFPWSA-N 0 1 645.717 3.956 1 0 KHAFMN CNC(=O)N[C@@H](c1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)no1)c1ccc(F)cc1 ZINC000029222123 562007309 /nfs/dbraw/zinc/00/73/09/562007309.db2.gz DVYQAZHFWGJCRQ-URLMMPGGSA-N 0 1 645.717 3.956 1 0 KHAFMN N[C@H](c1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)no1)c1ccc(F)cc1 ZINC000029222188 562007285 /nfs/dbraw/zinc/00/72/85/562007285.db2.gz UZBJSCQYHBNMEV-NSOVKSMOSA-N 0 1 588.665 3.985 1 0 KHAFMN N[C@@H](c1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)no1)c1ccc(F)cc1 ZINC000029222193 562007373 /nfs/dbraw/zinc/00/73/73/562007373.db2.gz UZBJSCQYHBNMEV-WUFINQPMSA-N 0 1 588.665 3.985 1 0 KHAFMN CC[C@@H](O)CCc1nc(-c2ccc(S(=O)(=O)[N-]c3ccc(CC[NH2+]C[C@H](O)c4cccnc4)cc3)cc2)no1 ZINC000029222357 562007368 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/nfs/dbraw/zinc/03/84/97/562038497.db2.gz QIEKBURWQYYQLT-HSZRJFAPSA-N 0 1 521.021 3.694 1 0 KHAFMN Cc1ccccc1/C=C1\CS(=O)(=O)C[C@@H]2C1=NN(CCCN1CCN(C)CC1)[C@@H]2c1ccccc1C ZINC000034588909 562039143 /nfs/dbraw/zinc/03/91/43/562039143.db2.gz DEBDSFQZADBBBK-OCRUCBGJSA-N 0 1 506.716 3.782 1 0 KHAFMN Cc1ccccc1/C=C1\CS(=O)(=O)C[C@H]2C1=NN(CCCN1CCN(C)CC1)[C@@H]2c1ccccc1C ZINC000034588911 562039146 /nfs/dbraw/zinc/03/91/46/562039146.db2.gz DEBDSFQZADBBBK-UNKXWDAWSA-N 0 1 506.716 3.782 1 0 KHAFMN Cc1cc(-c2c(O)cccc2F)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12 ZINC000034608695 562039247 /nfs/dbraw/zinc/03/92/47/562039247.db2.gz KFDJNCCNWVEQKZ-UHFFFAOYSA-N 0 1 522.606 3.963 1 0 KHAFMN CCCn1c2cc(-c3ccc(S(=O)(=O)NC4CCN(Cc5ccccc5)CC4)cc3)[nH]c2c(=O)n(CCC)c1=O ZINC000034800817 562041094 /nfs/dbraw/zinc/04/10/94/562041094.db2.gz ZXNALUCCGCWLRY-UHFFFAOYSA-N 0 1 563.724 3.921 1 0 KHAFMN COc1ccccc1N1CCN(CCCCNC(=O)[C@@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1 ZINC000034867370 562043800 /nfs/dbraw/zinc/04/38/00/562043800.db2.gz DKFCPXITENXQLV-RNYRYNLVSA-N 0 1 522.734 3.921 1 0 in-vitro KHAFMN Cc1cc(-c2cccc(O)c2F)cc2nnc(Nc3ccc(S(=O)(=O)NCCN4CCCC4)cc3)nc12 ZINC000035803165 562045352 /nfs/dbraw/zinc/04/53/52/562045352.db2.gz PFHBGGIVIPCMIS-UHFFFAOYSA-N 0 1 522.606 3.963 1 0 KHAFMN COc1ccc2nc(NC(=O)[C@H](CC3CCCC3)c3ccc(S(=O)(=O)NCCN(C)C)cc3)sc2n1 ZINC000035881706 562045648 /nfs/dbraw/zinc/04/56/48/562045648.db2.gz SNNHMOIYFKPOKT-HXUWFJFHSA-N 0 1 531.704 3.842 1 0 KHAFMN COc1ccc2nc(NC(=O)[C@@H](CC3CCCC3)c3ccc(S(=O)(=O)NCCN(C)C)cc3)sc2n1 ZINC000035881707 562045676 /nfs/dbraw/zinc/04/56/76/562045676.db2.gz SNNHMOIYFKPOKT-FQEVSTJZSA-N 0 1 531.704 3.842 1 0 KHAFMN CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCOCC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C ZINC000036188271 562050959 /nfs/dbraw/zinc/05/09/59/562050959.db2.gz TYOBVSWYHQVCEW-STVCLKQXSA-N 0 1 573.819 3.828 1 0 KHAFMN CC(=O)NCCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)c1nc2ccccc2[nH]1 ZINC000036216282 562051325 /nfs/dbraw/zinc/05/13/25/562051325.db2.gz IOSGXZKTOLVOTQ-MHDHXZMLSA-N 0 1 610.759 3.873 1 0 in-vivo KHAFMN COc1ccccc1N1CCN(CCCCNC(=O)[C@H]2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)CC1 ZINC000036248200 562052322 /nfs/dbraw/zinc/05/23/22/562052322.db2.gz DKFCPXITENXQLV-JQYKHWSXSA-N 0 1 522.734 3.921 1 0 in-vitro KHAFMN O=C([O-])C12CC3C[C@H](C1)C(NC(=O)C1([NH+]4CCN(c5ccc(C(F)(F)F)cn5)CC4)CCCC1)[C@@H](C3)C2 ZINC000036286330 581096387 /nfs/dbraw/zinc/09/63/87/581096387.db2.gz SCKUCAYPELQYOB-NAYRJMFOSA-N 0 1 520.596 3.931 1 0 KHAFMN CC(C)Cc1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1 ZINC000036289067 562054805 /nfs/dbraw/zinc/05/48/05/562054805.db2.gz HBPZKGXSSLBHMF-HXUWFJFHSA-N 0 1 541.624 3.789 1 0 KHAFMN Nn1c(=O)c2c(nc1SCCCN1CCN(c3ccc4ccccc4n3)CC1)sc1c2CCCC1 ZINC000036411872 562060567 /nfs/dbraw/zinc/06/05/67/562060567.db2.gz JIWMRJSKGUAANW-UHFFFAOYSA-N 0 1 506.701 3.903 1 0 KHAFMN CCNC(=O)c1cc2c(nc(N)nc2-c2cc(OCCN3CCN(C)CC3)c(Cl)cc2Cl)s1 ZINC000037246106 562061600 /nfs/dbraw/zinc/06/16/00/562061600.db2.gz SLKZOEMCURKXSX-UHFFFAOYSA-N 0 1 509.463 3.623 1 0 KHAFMN CC(C)CCN1CCN(C)C[C@@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C ZINC000038150634 562066297 /nfs/dbraw/zinc/06/62/97/562066297.db2.gz YCZLRPWCDVKCFZ-RRPNLBNLSA-N 0 1 537.701 3.937 1 0 KHAFMN CS(=O)(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CN3CCc4ccccc4C3)cc2)cc1 ZINC000038156531 562068294 /nfs/dbraw/zinc/06/82/94/562068294.db2.gz ZWQVPYSLJDIXJY-UHFFFAOYSA-N 0 1 514.655 3.882 1 0 KHAFMN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(Cl)c1)N(C)[C@H]2c1cccc(Cl)c1 ZINC000038578657 562072145 /nfs/dbraw/zinc/07/21/45/562072145.db2.gz MIZNBULCYIWDBH-OTLGMJNYSA-N 0 1 505.398 3.555 1 0 KHAFMN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1cccc(Cl)c1)N(C)[C@@H]2c1cccc(Cl)c1 ZINC000038578658 562072134 /nfs/dbraw/zinc/07/21/34/562072134.db2.gz MIZNBULCYIWDBH-YQXZIBMNSA-N 0 1 505.398 3.555 1 0 KHAFMN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(Cl)cc1)N(C)[C@@H]2c1ccc(Cl)cc1 ZINC000038853153 562072405 /nfs/dbraw/zinc/07/24/05/562072405.db2.gz MUNCDYSDMHCDQC-YQXZIBMNSA-N 0 1 505.398 3.555 1 0 KHAFMN N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000040380498 562073397 /nfs/dbraw/zinc/07/33/97/562073397.db2.gz DUHSZCJERVXQPE-AHKZPQOWSA-N 0 1 513.594 3.790 1 0 KHAFMN COc1ccccc1[N-]c1nnc(-c2cc(C(F)(F)F)nn2-c2cccc(CNC(=O)[C@H](C)[NH3+])c2)o1 ZINC000040395822 562074573 /nfs/dbraw/zinc/07/45/73/562074573.db2.gz JHJFTIQINCAVTE-ZDUSSCGKSA-N 0 1 501.469 3.657 1 0 KHAFMN CCN1CCN(c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4C(F)(F)F)C[C@H]3C)c2)CC1 ZINC000040420547 562075665 /nfs/dbraw/zinc/07/56/65/562075665.db2.gz IYDCKVDSXPCRNQ-GOSISDBHSA-N 0 1 514.589 3.886 1 0 KHAFMN CC(C)CC(=O)c1ccccc1N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)CN)CC1 ZINC000040895471 562083064 /nfs/dbraw/zinc/08/30/64/562083064.db2.gz RTJFGUXXVPALMF-JOCHJYFZSA-N 0 1 519.473 3.557 1 0 KHAFMN CN(CCC[N@@H+](C)Cc1ccc(C(=O)[O-])cc1)CC(=O)Nc1ccc(OC[C@H](O)c2ccccc2)cc1 ZINC000040896358 562083002 /nfs/dbraw/zinc/08/30/02/562083002.db2.gz COBRSPYMXUAXIN-MHZLTWQESA-N 0 1 505.615 3.890 1 0 KHAFMN COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)Cc2ccc(Br)cc2)CC1 ZINC000040943538 562085778 /nfs/dbraw/zinc/08/57/78/562085778.db2.gz FCFJDQLUNGAMFM-UHFFFAOYSA-N 0 1 524.843 3.673 1 0 KHAFMN CN(Cc1cccnc1)Cc1ccc2c(c1)nc(NC(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O ZINC000040955228 562086551 /nfs/dbraw/zinc/08/65/51/562086551.db2.gz PLHLUTRXYOYAMQ-UHFFFAOYSA-N 0 1 515.643 4.538 1 0 KHAFMN O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C[C@H]1CN1CCCC1 ZINC000042802904 562087970 /nfs/dbraw/zinc/08/79/70/562087970.db2.gz MDDQRAJLMQEBLI-GOSISDBHSA-N 0 1 621.465 3.918 1 0 KHAFMN O=C(Cn1c(=O)oc2ccc(Cl)cc21)N1CCN(S(=O)(=O)c2cc(C(F)(F)F)ccc2Cl)C[C@@H]1CN1CCCC1 ZINC000042802909 562087977 /nfs/dbraw/zinc/08/79/77/562087977.db2.gz MDDQRAJLMQEBLI-SFHVURJKSA-N 0 1 621.465 3.918 1 0 KHAFMN COc1cc2c(cc1Nc1nc3[nH]ccc3c(Nc3cccc(F)c3C(N)=O)n1)N(C(=O)CN1CCCC1)CC2 ZINC000042876778 581097386 /nfs/dbraw/zinc/09/73/86/581097386.db2.gz QUMKTRJRHYFANK-UHFFFAOYSA-N 0 1 544.591 3.677 1 0 KHAFMN CC[C@H](C(=O)[O-])c1ccc2c(c1)N(CCC[N@H+]1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1S2 ZINC000043073529 562645612 /nfs/dbraw/zinc/64/56/12/562645612.db2.gz MKKJPIHSAMRGEO-QFIPXVFZSA-N 0 1 563.724 3.867 1 0 KHAFMN CC[C@@H](C(=O)[O-])c1ccc2c(c1)N(CCC[N@H+]1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1S2 ZINC000043073532 562645601 /nfs/dbraw/zinc/64/56/01/562645601.db2.gz MKKJPIHSAMRGEO-JOCHJYFZSA-N 0 1 563.724 3.867 1 0 KHAFMN Cn1c(=O)cc(N2CCC[N@@H+](CCCN3c4ccccc4Sc4ccc(C(C)(C)C(=O)[O-])cc43)CC2)n(C)c1=O ZINC000043078706 562645797 /nfs/dbraw/zinc/64/57/97/562645797.db2.gz WEFSNJOGTPXLGH-UHFFFAOYSA-N 0 1 563.724 3.651 1 0 KHAFMN Brc1cnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)nc2c1N1CCN(Cc2cccnc2)CC1 ZINC000043170389 562646565 /nfs/dbraw/zinc/64/65/65/562646565.db2.gz MEZWUQRNUZIXMC-UHFFFAOYSA-N 0 1 548.489 3.937 1 0 KHAFMN Cc1cc(CN2CCN(c3c4nc(-c5ccc(CN6CCOCC6)cc5)[nH]c4ncc3Br)CC2)no1 ZINC000043170391 562646560 /nfs/dbraw/zinc/64/65/60/562646560.db2.gz NWPFROXAYMXLFA-UHFFFAOYSA-N 0 1 552.477 3.838 1 0 KHAFMN CN1CCN(c2nc3cc(Cl)c(Br)cc3c(NCCS(=O)(=O)Nc3ccccc3)n2)CC1 ZINC000043206538 562647100 /nfs/dbraw/zinc/64/71/00/562647100.db2.gz WYDQCLHCTPMJAY-UHFFFAOYSA-N 0 1 539.887 3.651 1 0 KHAFMN CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccc(CO)cc4[nH]3)[C@H]2SC1 ZINC000043627788 562650318 /nfs/dbraw/zinc/65/03/18/562650318.db2.gz VBMKRUOGCFJJFG-VAVYLYDRSA-N 0 1 584.654 3.901 1 0 KHAFMN CC(=O)OCC1=C(C(=O)OC(c2ccccc2)c2ccccc2)N2C(=O)[C@@H](Nc3nc4ccc(CO)cc4[nH]3)[C@@H]2SC1 ZINC000043627792 562650300 /nfs/dbraw/zinc/65/03/00/562650300.db2.gz VBMKRUOGCFJJFG-IRPSRAIASA-N 0 1 584.654 3.901 1 0 KHAFMN CSC[C@@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1CCCC[C@H]1C(=O)NC(C)(C)C ZINC000043888597 562651101 /nfs/dbraw/zinc/65/11/01/562651101.db2.gz MATDMESVLVWDAX-XJYHXZFBSA-N 0 1 619.832 3.554 1 0 KHAFMN CCC[C@H](NC(=O)[C@H](NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)C1(N)CCCCC1)C(=O)c1nnc(-c2ccco2)o1 ZINC000044031801 562651590 /nfs/dbraw/zinc/65/15/90/562651590.db2.gz XQNARHBXPKVMJL-AZUAARDMSA-N 0 1 605.570 3.725 1 0 KHAFMN CCC[C@H](NC(=O)[C@@H](NC(=O)c1ccc(OC(F)(F)F)cc1)C(=O)C1(N)CCCCC1)C(=O)c1nnc(-c2ccco2)o1 ZINC000044031803 562651642 /nfs/dbraw/zinc/65/16/42/562651642.db2.gz XQNARHBXPKVMJL-ICSRJNTNSA-N 0 1 605.570 3.725 1 0 KHAFMN C[N@@H+](Cc1ccc(-n2cnn(Cc3ccc(OC(F)(F)F)cc3)c2=O)cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000044032199 562651777 /nfs/dbraw/zinc/65/17/77/562651777.db2.gz RNFATFZGVOBTHR-MUUNZHRXSA-N 0 1 615.563 3.870 1 0 KHAFMN COc1ccccc1N1CCN(CCCCNC(=O)c2nnn(Cc3ccccc3Br)c2C)CC1 ZINC000044053286 562651965 /nfs/dbraw/zinc/65/19/65/562651965.db2.gz YFSQZKVPESKTJY-UHFFFAOYSA-N 0 1 541.494 3.738 1 0 KHAFMN Cn1cnc(S(=O)(=O)N(CCN(Cc2cnc[nH]2)c2ccc(Br)cc2)Cc2ccccc2)c1 ZINC000044069332 562652075 /nfs/dbraw/zinc/65/20/75/562652075.db2.gz MZHRISKTSSXGIP-UHFFFAOYSA-N 0 1 529.464 3.803 1 0 KHAFMN O=C(Cc1cc(Nc2ncnc3cc(OCCC[N@@H+]4CCC[C@@H]4COP(=O)([O-])[O-])ccc32)n[nH]1)Nc1cccc(F)c1F ZINC000044157005 562652503 /nfs/dbraw/zinc/65/25/03/562652503.db2.gz GXSXPSBYPTZSOR-GOSISDBHSA-N 0 1 617.550 3.899 1 0 KHAFMN O=C(CC(c1ccccc1)(c1ccccc1)c1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@@H]1C(=O)N1CCNCC1 ZINC000044265448 562652797 /nfs/dbraw/zinc/65/27/97/562652797.db2.gz VLSDDGCFLCBZQT-JSOSNVBQSA-N 0 1 564.730 3.825 1 0 KHAFMN Cc1ccc2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCNCC4)c3Cl)c2n1 ZINC000044280174 562652784 /nfs/dbraw/zinc/65/27/84/562652784.db2.gz QAWTWBREVZHCMM-UHFFFAOYSA-N 0 1 551.496 3.918 1 0 KHAFMN CC[N@H+]1CCC[C@](O)(c2cccc(Nc3ncc4c(=O)c(C(=O)[N-]OC)cn(-c5ccc6c(c5)CCC6)c4n3)c2)C1 ZINC000044305832 562653560 /nfs/dbraw/zinc/65/35/60/562653560.db2.gz KPZAOAOHROLHAD-WJOKGBTCSA-N 0 1 554.651 3.608 1 0 KHAFMN CC[N@H+]1CCC[C@@](O)(c2cccc(Nc3ncc4c(=O)c(C(=O)[N-]OC)cn(-c5ccc6c(c5)CCC6)c4n3)c2)C1 ZINC000044305835 562653587 /nfs/dbraw/zinc/65/35/87/562653587.db2.gz KPZAOAOHROLHAD-HKBQPEDESA-N 0 1 554.651 3.608 1 0 KHAFMN CCOc1ccccc1N1CCN(CCCn2ncc(N3CCN(CCOc4ccccc4OC)CC3)c(Cl)c2=O)CC1 ZINC000044306205 562653671 /nfs/dbraw/zinc/65/36/71/562653671.db2.gz XASVUKBSHRZYMG-UHFFFAOYSA-N 0 1 611.187 3.717 1 0 KHAFMN O=C(Nc1ccc(C(=O)OCC2CC2)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CCN(Cc2ccc(O)cc2)C1 ZINC000044307911 562654144 /nfs/dbraw/zinc/65/41/44/562654144.db2.gz WUQAXDTXXDUDGH-UHSQPCAPSA-N 0 1 572.662 3.788 1 0 KHAFMN O=C(Nc1ccc(C(=O)OCC2CC2)cc1)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCN(Cc2ccc(O)cc2)C1 ZINC000044307915 562654135 /nfs/dbraw/zinc/65/41/35/562654135.db2.gz WUQAXDTXXDUDGH-WNJJXGMVSA-N 0 1 572.662 3.788 1 0 KHAFMN COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCCCN2C(=O)c3cccc4c(N)ccc(c43)C2=O)CC1 ZINC000044351451 562654669 /nfs/dbraw/zinc/65/46/69/562654669.db2.gz CJQFLHKXINHNKQ-UHFFFAOYSA-N 0 1 622.122 3.870 1 0 KHAFMN CCOc1ccccc1OCCN1CCN(c2cnn(CCCN3CCN(c4ccccc4OC)CC3)c(=O)c2Cl)CC1 ZINC000044351679 562654815 /nfs/dbraw/zinc/65/48/15/562654815.db2.gz ZYROAUZQPCKYEC-UHFFFAOYSA-N 0 1 611.187 3.717 1 0 KHAFMN COc1cc2nc(N3CCC([N@H+]4CCC[C@H](CO)C4)CC3)nc([N-]S(=O)(=O)c3ccc(Cl)cc3)c2cc1OC ZINC000044387400 562656095 /nfs/dbraw/zinc/65/60/95/562656095.db2.gz HJWMGWLIOBSHCF-SFHVURJKSA-N 0 1 576.119 3.774 1 0 KHAFMN COc1cc2nc(N3CCC([N@H+]4CCC[C@@H](CO)C4)CC3)nc([N-]S(=O)(=O)c3ccc(Cl)cc3)c2cc1OC ZINC000044387403 562656109 /nfs/dbraw/zinc/65/61/09/562656109.db2.gz HJWMGWLIOBSHCF-GOSISDBHSA-N 0 1 576.119 3.774 1 0 KHAFMN CCN(CC)CC(=O)N1CCc2cc(OC)c(Nc3nc4[nH]ccc4c(Nc4cccc(F)c4C(N)=O)n3)cc21 ZINC000044404860 562656562 /nfs/dbraw/zinc/65/65/62/562656562.db2.gz ASLJKKCVGZGUQJ-UHFFFAOYSA-N 0 1 546.607 3.923 1 0 KHAFMN CCN(C)CC(=O)N1CCc2cc(OC)c(Nc3nc4[nH]ccc4c(Nc4cccc(F)c4C(N)=O)n3)cc21 ZINC000044404977 562656557 /nfs/dbraw/zinc/65/65/57/562656557.db2.gz BYCKMIYPESNKTL-UHFFFAOYSA-N 0 1 532.580 3.533 1 0 KHAFMN Cc1nn(-c2ccccc2)nc1C(=O)NC1CCN(CCNC(=O)c2ccc(Cl)c(Cl)c2)CC1 ZINC000045167503 562658034 /nfs/dbraw/zinc/65/80/34/562658034.db2.gz XMNXKBIQKQANFW-UHFFFAOYSA-N 0 1 501.418 3.507 1 0 KHAFMN COc1ccc(S(=O)(=O)N[C@@H]2CCN(CCCOc3ccnc4cc(Cl)ccc43)C2)cc1OC ZINC000045192237 562658663 /nfs/dbraw/zinc/65/86/63/562658663.db2.gz PPBZBKNGBTVERK-GOSISDBHSA-N 0 1 506.024 3.727 1 0 KHAFMN COc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccnc4cc(Cl)ccc43)C2)cc1OC ZINC000045192241 562658610 /nfs/dbraw/zinc/65/86/10/562658610.db2.gz PPBZBKNGBTVERK-SFHVURJKSA-N 0 1 506.024 3.727 1 0 KHAFMN COc1cc2cccnc2c(N[C@@H](C)CCCN2C(=O)CN(C(=O)[C@H](N)Cc3ccccc3)C2(C)C)c1 ZINC000045254567 562659903 /nfs/dbraw/zinc/65/99/03/562659903.db2.gz OKZJLTFATILDPN-GBXCKJPGSA-N 0 1 503.647 3.801 1 0 KHAFMN COc1cc2cccnc2c(N[C@H](C)CCCN2C(=O)CN(C(=O)[C@H](N)Cc3ccccc3)C2(C)C)c1 ZINC000045254569 562659888 /nfs/dbraw/zinc/65/98/88/562659888.db2.gz OKZJLTFATILDPN-HYBUGGRVSA-N 0 1 503.647 3.801 1 0 KHAFMN COc1ccc(-n2cc(CCCC(=O)NCCCCN3CCN(c4ccccc4Cl)CC3)nn2)cc1 ZINC000045284998 562660171 /nfs/dbraw/zinc/66/01/71/562660171.db2.gz UBTIGENRGIKDKA-UHFFFAOYSA-N 0 1 511.070 3.971 1 0 KHAFMN Cc1cc(C)cc(Sc2c(I)c(=O)[nH]c(C)c2CN2CCC(C(N)=O)CC2)c1 ZINC000045285857 562660167 /nfs/dbraw/zinc/66/01/67/562660167.db2.gz XOGMWXWLQLLWBR-UHFFFAOYSA-N 0 1 511.429 3.753 1 0 KHAFMN CC(C)(C)c1ccc(OCCCN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000045288273 562660270 /nfs/dbraw/zinc/66/02/70/562660270.db2.gz MYCDTBBOBTWXGU-MUUNZHRXSA-N 0 1 513.633 3.828 1 0 KHAFMN CC(C)(C)c1ccc(OCCCN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1 ZINC000045288276 562660277 /nfs/dbraw/zinc/66/02/77/562660277.db2.gz MYCDTBBOBTWXGU-NDEPHWFRSA-N 0 1 513.633 3.828 1 0 KHAFMN COC(=O)[C@H](Cc1cnc(C(C)(C)C)[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C ZINC000045291267 562660340 /nfs/dbraw/zinc/66/03/40/562660340.db2.gz MXFARWTWBGGLMQ-SFTDATJTSA-N 0 1 511.623 3.525 1 0 KHAFMN COc1cc([C@H]2SCC(=O)N2c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(OC)c1OC ZINC000045299912 562660414 /nfs/dbraw/zinc/66/04/14/562660414.db2.gz VGCYBZDWNDENOW-HSZRJFAPSA-N 0 1 501.586 3.687 1 0 KHAFMN COc1cc([C@@H]2SCC(=O)N2c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(OC)c1OC ZINC000045299915 562660450 /nfs/dbraw/zinc/66/04/50/562660450.db2.gz VGCYBZDWNDENOW-QHCPKHFHSA-N 0 1 501.586 3.687 1 0 KHAFMN Cc1ccc([N-]S(=O)(=O)c2ccc(-c3ccccc3)cc2)c(Cn2cnc(N3CCC[NH2+]CC3)cc2=O)c1 ZINC000045303098 562660795 /nfs/dbraw/zinc/66/07/95/562660795.db2.gz WJUGYSUKYYPKSO-UHFFFAOYSA-N 0 1 529.666 3.868 1 0 KHAFMN COc1cc(OC)nc(-c2cccc(NC(=O)c3ccc4c(c3)ncn(CCN3CCCCC3)c4=O)c2)n1 ZINC000045324418 562661198 /nfs/dbraw/zinc/66/11/98/562661198.db2.gz DSZHDEXGYOXXOK-UHFFFAOYSA-N 0 1 514.586 3.609 1 0 KHAFMN CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]2CCN(Cc3ccc(O)cc3)C2)cc1 ZINC000045334544 562661255 /nfs/dbraw/zinc/66/12/55/562661255.db2.gz CRXBTZAVVPNXMP-VPUSJEBWSA-N 0 1 530.625 3.692 1 0 KHAFMN CCOC(=O)c1ccc(NC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]2CCN(Cc3ccc(O)cc3)C2)cc1 ZINC000045334546 562661261 /nfs/dbraw/zinc/66/12/61/562661261.db2.gz CRXBTZAVVPNXMP-BDYUSTAISA-N 0 1 530.625 3.692 1 0 KHAFMN CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2CN2C(=O)CN(C)C2=O)cc1 ZINC000045347146 562661598 /nfs/dbraw/zinc/66/15/98/562661598.db2.gz XJPUFMSGFDSNKS-UHFFFAOYSA-N 0 1 505.556 3.605 1 0 KHAFMN CCS(=O)(=O)c1ccc(Oc2cc3[nH]c(-c4ccccn4)nc3cc2CN2CCCS2(=O)=O)cc1 ZINC000045350213 562661722 /nfs/dbraw/zinc/66/17/22/562661722.db2.gz KZADIHLFNCWLAC-UHFFFAOYSA-N 0 1 512.613 3.746 1 0 KHAFMN CC(C)CN1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cccc(-c3ccccc3)n2)CC1 ZINC000045365093 562662031 /nfs/dbraw/zinc/66/20/31/562662031.db2.gz NSPFQMNJDYCNJI-VWLOTQADSA-N 0 1 508.663 3.769 1 0 KHAFMN COc1ccc(OC)c(/C=C/C(=O)NCC2CCN(CCOC(=O)c3cc(Cl)c(N)cc3OC)CC2)c1 ZINC000045495395 562662636 /nfs/dbraw/zinc/66/26/36/562662636.db2.gz HZFKOGRXDFNNRV-QPJJXVBHSA-N 0 1 532.037 3.646 1 0 KHAFMN O=c1[nH]c2cc(Br)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1 ZINC000045498208 562662758 /nfs/dbraw/zinc/66/27/58/562662758.db2.gz ZYKHMDFAAIQNQH-UHFFFAOYSA-N 0 1 519.465 3.582 1 0 KHAFMN Cc1nnc(C(C)C)n1C1CCN([C@@H](C)C[C@H](NC(=O)C2CCS(=O)(=O)CC2)c2ccccc2)CC1 ZINC000045506468 562662846 /nfs/dbraw/zinc/66/28/46/562662846.db2.gz QSODJOCUZUUXMJ-CPJSRVTESA-N 0 1 515.724 3.808 1 0 KHAFMN Cc1nnc(C(C)C)n1C1CCN([C@H](C)C[C@H](NC(=O)C2CCS(=O)(=O)CC2)c2ccccc2)CC1 ZINC000045506471 562662852 /nfs/dbraw/zinc/66/28/52/562662852.db2.gz QSODJOCUZUUXMJ-NLFFAJNJSA-N 0 1 515.724 3.808 1 0 KHAFMN CCCCNC(=O)c1[nH]c2c(cccc2NC(=O)COc2ccccc2)c1-c1cccc(NC(=O)[C@H](N)CO)c1 ZINC000048307372 562663075 /nfs/dbraw/zinc/66/30/75/562663075.db2.gz BOYMPWAWJVBVOD-HSZRJFAPSA-N 0 1 543.624 3.640 1 0 KHAFMN CCCCNC(=O)c1[nH]c2c(cccc2NC(=O)COc2ccccc2)c1-c1cccc(NC(=O)[C@@H](N)CO)c1 ZINC000048307373 562663067 /nfs/dbraw/zinc/66/30/67/562663067.db2.gz BOYMPWAWJVBVOD-QHCPKHFHSA-N 0 1 543.624 3.640 1 0 KHAFMN CCOC(=O)c1[n-]c(-c2cc(Cl)nc(Cl)c2)nc1NC(=S)NCc1ccc(NS(C)(=O)=O)cc1 ZINC000048308851 562663132 /nfs/dbraw/zinc/66/31/32/562663132.db2.gz GFQNNYHJPIMRDB-UHFFFAOYSA-N 0 1 543.458 3.813 1 0 KHAFMN CCCC[C@@](C)(N)c1nnc(-c2cc(N(CCOC)C[C@H]3C[C@@H]3C)nc(N(C)S(C)(=O)=O)c2Cl)o1 ZINC000049045851 562663653 /nfs/dbraw/zinc/66/36/53/562663653.db2.gz DTPHIOGHYOZECI-NXHTTZLHSA-N 0 1 529.107 3.654 1 0 KHAFMN Cc1c(C(=O)NCCN2CCOCC2)nc2cn[nH]c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c1-2 ZINC000049089096 562664357 /nfs/dbraw/zinc/66/43/57/562664357.db2.gz JROJOBDTYUBCFO-UHFFFAOYSA-N 0 1 522.009 3.699 1 0 KHAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)C1CCCCC1 ZINC000049593065 562664968 /nfs/dbraw/zinc/66/49/68/562664968.db2.gz KIHHZGQBWZPIMS-PGWVRULESA-N 0 1 681.878 3.746 1 0 in-vivo KHAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(N)=O)[C@@H](C)C1CCCCC1 ZINC000049593067 562664962 /nfs/dbraw/zinc/66/49/62/562664962.db2.gz KIHHZGQBWZPIMS-MLQVQPHTSA-N 0 1 681.878 3.746 1 0 in-vivo KHAFMN CN1CCN(c2ccc(C(=O)Nc3n[nH]c4c3CN(S(=O)(=O)c3cc(F)cc(F)c3)C4(C)C)cc2NC(=O)c2cc[nH]c2)CC1 ZINC000049615358 562666617 /nfs/dbraw/zinc/66/66/17/562666617.db2.gz JLIMOKFGZNPROX-UHFFFAOYSA-N 0 1 638.701 3.712 1 0 KHAFMN COc1ccc([C@@H](CCCNS(=O)(=O)c2cccs2)N2C(=O)c3cccc(N4CCN(C)CC4)c3C2=O)cc1OC ZINC000049679705 562668961 /nfs/dbraw/zinc/66/89/61/562668961.db2.gz QVOADEILYCLCKY-JOCHJYFZSA-N 0 1 598.747 3.613 1 0 KHAFMN CCN(CC)C(=O)COc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)c(O)c2=O ZINC000049694900 562669925 /nfs/dbraw/zinc/66/99/25/562669925.db2.gz SHRRKEWFMRTIMY-SETSBSEESA-N 0 1 593.585 3.706 1 0 KHAFMN CCN(CC)C(=O)COc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@H](CO)O3)c(O)c2=O ZINC000049694901 562669900 /nfs/dbraw/zinc/66/99/00/562669900.db2.gz SHRRKEWFMRTIMY-QCDSWUKFSA-N 0 1 593.585 3.706 1 0 KHAFMN CCN(CC)C(=O)COc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)c(O)c2=O ZINC000049694902 562669930 /nfs/dbraw/zinc/66/99/30/562669930.db2.gz SHRRKEWFMRTIMY-FYBSXPHGSA-N 0 1 593.585 3.706 1 0 KHAFMN CCN(CC)C(=O)COc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(O)c(OC)c1)[C@@H](CO)O3)c(O)c2=O ZINC000049694903 562669950 /nfs/dbraw/zinc/66/99/50/562669950.db2.gz SHRRKEWFMRTIMY-RNAHPLFWSA-N 0 1 593.585 3.706 1 0 KHAFMN O=C(Nc1ccc(OCCCN2CCN(C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)c1ccccc1 ZINC000049695402 562670520 /nfs/dbraw/zinc/67/05/20/562670520.db2.gz TVZFUBJMYOONFC-WJOKGBTCSA-N 0 1 576.648 3.783 1 0 KHAFMN O=C(Nc1ccc(OCCCN2CCN(C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1)c1ccccc1 ZINC000049695403 562670516 /nfs/dbraw/zinc/67/05/16/562670516.db2.gz TVZFUBJMYOONFC-HKBQPEDESA-N 0 1 576.648 3.783 1 0 KHAFMN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)N6CCCC6)cc(O)c5c(=O)c4O)ccc3O[C@H]2CO)ccc1OCC(=O)N1CCCC1 ZINC000049695413 562670575 /nfs/dbraw/zinc/67/05/75/562670575.db2.gz XQXXUJNIOAASJR-RYWJPUDZSA-N 0 1 702.713 3.756 1 0 KHAFMN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)N6CCCC6)cc(O)c5c(=O)c4O)ccc3O[C@H]2CO)ccc1OCC(=O)N1CCCC1 ZINC000049695414 562670541 /nfs/dbraw/zinc/67/05/41/562670541.db2.gz XQXXUJNIOAASJR-ARPOTICCSA-N 0 1 702.713 3.756 1 0 KHAFMN COc1cc([C@H]2Oc3cc(-c4oc5cc(OCC(=O)N6CCCC6)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)N1CCCC1 ZINC000049695415 562670531 /nfs/dbraw/zinc/67/05/31/562670531.db2.gz XQXXUJNIOAASJR-JRYPVQGPSA-N 0 1 702.713 3.756 1 0 KHAFMN COc1cc([C@@H]2Oc3cc(-c4oc5cc(OCC(=O)N6CCCC6)cc(O)c5c(=O)c4O)ccc3O[C@@H]2CO)ccc1OCC(=O)N1CCCC1 ZINC000049695416 562670548 /nfs/dbraw/zinc/67/05/48/562670548.db2.gz XQXXUJNIOAASJR-GERKYKROSA-N 0 1 702.713 3.756 1 0 KHAFMN CCOC(=O)COc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@H](c1ccc(OCC(=O)OCC)c(OC)c1)[C@H](CO)O3)c(O)c2=O ZINC000049695533 562670767 /nfs/dbraw/zinc/67/07/67/562670767.db2.gz IYRNXHBVBTXAEN-XYFQYJLHSA-N 0 1 652.605 3.637 1 0 KHAFMN CCOC(=O)COc1cc(O)c2c(c1)oc(-c1ccc3c(c1)O[C@@H](c1ccc(OCC(=O)OCC)c(OC)c1)[C@H](CO)O3)c(O)c2=O ZINC000049695534 562670728 /nfs/dbraw/zinc/67/07/28/562670728.db2.gz IYRNXHBVBTXAEN-IEWVHIKDSA-N 0 1 652.605 3.637 1 0 KHAFMN 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CS(=O)(=O)N(CCc1ccccc1)C[C@H](O)CN1CCC(CNC(=O)NC(c2ccccc2)c2ccccc2)CC1 ZINC000049745276 562673806 /nfs/dbraw/zinc/67/38/06/562673806.db2.gz HQPAHEFLROSLNR-SSEXGKCCSA-N 0 1 578.779 3.652 1 0 KHAFMN CS(=O)(=O)N(CCc1ccccc1)C[C@@H](O)CN1CCC(CNC(=O)NC(c2ccccc2)c2ccccc2)CC1 ZINC000049745280 562673819 /nfs/dbraw/zinc/67/38/19/562673819.db2.gz HQPAHEFLROSLNR-PMERELPUSA-N 0 1 578.779 3.652 1 0 KHAFMN CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2ccccc2)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000049748234 562674702 /nfs/dbraw/zinc/67/47/02/562674702.db2.gz CDBTXDZHVNGLCU-QJYLWYMDSA-N 0 1 689.887 3.806 1 0 KHAFMN O=C(CN(c1nc(Cl)nc2[nH]cnc21)C1CC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1 ZINC000049757117 562675555 /nfs/dbraw/zinc/67/55/55/562675555.db2.gz PPNAOTKRDDAQQI-QFIPXVFZSA-N 0 1 544.015 3.927 1 0 KHAFMN O=C(CN(c1nc(Cl)nc2[nH]cnc21)C1CC1)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1 ZINC000049762016 562676323 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1 564.679 3.992 1 0 in-vitro KHAFMN COCCN1CCN(c2cc3nc(-c4c(NC[C@@H](O)c5cccc(Cl)c5)cc[nH]c4=O)[nH]c3c(C)c2)CC1 ZINC000052716662 562695881 /nfs/dbraw/zinc/69/58/81/562695881.db2.gz UQNVJOYCOQUVLD-XMMPIXPASA-N 0 1 537.064 3.794 1 0 KHAFMN CCNC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2c1=O ZINC000053025959 562696155 /nfs/dbraw/zinc/69/61/55/562696155.db2.gz NKVOKKOMBNOQAR-UHFFFAOYSA-N 0 1 523.641 3.515 1 0 KHAFMN CCOC(=O)c1cn(-c2ccc3c(c2)CCC3)c2nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc2c1=O ZINC000053070574 562696162 /nfs/dbraw/zinc/69/61/62/562696162.db2.gz XCJIUNJTUIGAPW-UHFFFAOYSA-N 0 1 524.625 3.942 1 0 KHAFMN COc1ccc(S(=O)(=O)N(C[C@@H](O)CN2C(=O)C3(CCCCC3)NC[C@@H]2Cc2ccccc2)CC2CCCC2)cc1 ZINC000053267604 562696973 /nfs/dbraw/zinc/69/69/73/562696973.db2.gz BCEKKTUQESVHGP-WUFINQPMSA-N 0 1 583.795 3.983 1 0 KHAFMN CC(C)Oc1ccccc1N1CCN(CCCn2ncc(N3CCN(C[C@@H]4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1 ZINC000053276334 562697078 /nfs/dbraw/zinc/69/70/78/562697078.db2.gz OYCDRQPYDYHGPD-AREMUKBSSA-N 0 1 623.198 3.858 1 0 KHAFMN CC(C)Oc1ccccc1N1CCN(CCCn2ncc(N3CCN(C[C@H]4COc5ccccc5O4)CC3)c(Cl)c2=O)CC1 ZINC000053276335 562697075 /nfs/dbraw/zinc/69/70/75/562697075.db2.gz OYCDRQPYDYHGPD-SANMLTNESA-N 0 1 623.198 3.858 1 0 KHAFMN CN1CCN(c2ccc(NC(=O)Nc3ccc(-c4nc(N5C[C@H]6CC[C@@H](C5)O6)nc(N5C[C@H]6CC[C@@H](C5)O6)n4)cc3)cc2)CC1 ZINC000058523735 562698519 /nfs/dbraw/zinc/69/85/19/562698519.db2.gz BTQDPEATCSVQBM-FXCIUYFGSA-N 0 1 611.751 3.670 1 0 KHAFMN COC(=O)[C@@]12CN(C)C[C@@](C(=O)OC)(C1=O)[C@H](c1ccc(Cl)cc1)N(C)[C@H]2c1ccc(Cl)cc1 ZINC000058537960 562698762 /nfs/dbraw/zinc/69/87/62/562698762.db2.gz MUNCDYSDMHCDQC-OTLGMJNYSA-N 0 1 505.398 3.555 1 0 KHAFMN CN(CCC[N@@H+](C)Cc1ccc(C(=O)[O-])cc1)CC(=O)Nc1ccc(OC[C@@H](O)c2ccccc2)cc1 ZINC000058538593 562698855 /nfs/dbraw/zinc/69/88/55/562698855.db2.gz COBRSPYMXUAXIN-HHHXNRCGSA-N 0 1 505.615 3.890 1 0 KHAFMN CC(C)CCN1CCN(C)C[C@H]1C(=O)N[C@@H](Cc1ccc(OC(=O)c2ccccc2)cc1)C(=O)OC(C)(C)C ZINC000058543144 562699027 /nfs/dbraw/zinc/69/90/27/562699027.db2.gz YCZLRPWCDVKCFZ-SVBPBHIXSA-N 0 1 537.701 3.937 1 0 KHAFMN CN(CC(=O)N1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C[C@H]1CN1CCCC1)c1ccc(Cl)c(Cl)c1 ZINC000058549922 562699173 /nfs/dbraw/zinc/69/91/73/562699173.db2.gz OFJDCJAUTJSCNL-GOSISDBHSA-N 0 1 561.482 3.705 1 0 KHAFMN O=C(Nc1ccc(Cl)cc1)[C@H]1CN(CCF)C[C@@H]1C(=O)Nc1ccc(-n2ccccc2=O)cc1F ZINC000058583956 562700229 /nfs/dbraw/zinc/70/02/29/562700229.db2.gz ZPDSAWYSHUBVEN-PMACEKPBSA-N 0 1 500.933 3.725 1 0 KHAFMN C[C@H]1C[N@@H+](C)CCN1c1cc(N2CCCOC2=O)c2nc(-c3ncc(Cc4ccc(F)cc4)s3)c([O-])c(=O)n2c1 ZINC000058590990 562700383 /nfs/dbraw/zinc/70/03/83/562700383.db2.gz OCXNURLGADLXON-KRWDZBQOSA-N 0 1 564.643 3.741 1 0 KHAFMN C[C@H]([NH2+]C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc([N-]S(=O)(=O)c2ccccc2)c1)C(=O)NC1CCCCC1 ZINC000058594229 562700708 /nfs/dbraw/zinc/70/07/08/562700708.db2.gz FSQREXFFFRKDCI-KEPSJGTLSA-N 0 1 592.762 3.616 1 0 KHAFMN COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@@]2(C1)CCC[N@@H+](Cc1n[nH]c(=O)[n-]1)[C@H]2c1ccccc1 ZINC000058596719 562700776 /nfs/dbraw/zinc/70/07/76/562700776.db2.gz LSRPAIIWDVLKSE-VEDVITAVSA-N 0 1 556.549 3.793 1 0 KHAFMN COc1ccc(-n2nnnc2C(F)(F)F)cc1[C@H]1CO[C@@]2(C1)CCC[N@H+](Cc1n[nH]c(=O)[n-]1)[C@H]2c1ccccc1 ZINC000058596719 562700775 /nfs/dbraw/zinc/70/07/75/562700775.db2.gz LSRPAIIWDVLKSE-VEDVITAVSA-N 0 1 556.549 3.793 1 0 KHAFMN CSC[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN1CCCC[C@H]1C(=O)NC(C)(C)C ZINC000058615914 562701057 /nfs/dbraw/zinc/70/10/57/562701057.db2.gz MATDMESVLVWDAX-KRCBVYEFSA-N 0 1 619.832 3.554 1 0 KHAFMN CC(C)(C)c1cccc(CN[C@H]2CS(=O)(=O)C[C@@H](Cc3cc(F)c(N)c(OC4CCC4)c3)[C@@H]2O)c1 ZINC000059048967 562701659 /nfs/dbraw/zinc/70/16/59/562701659.db2.gz SFTUXQRUOWDWQS-BLFHIAQRSA-N 0 1 504.668 3.743 1 0 KHAFMN C[C@@H]1C[N@@H+](C)CCN1c1cc(N2CCCOC2=O)c2nc(-c3ncc(Cc4ccc(F)cc4)s3)c([O-])c(=O)n2c1 ZINC000064379507 562704899 /nfs/dbraw/zinc/70/48/99/562704899.db2.gz OCXNURLGADLXON-QGZVFWFLSA-N 0 1 564.643 3.741 1 0 KHAFMN O=C(NCCN1CCC2(CC1)C(=O)NCN2c1ccc(Br)cc1)c1ccc2ccccc2c1 ZINC000064426339 562705137 /nfs/dbraw/zinc/70/51/37/562705137.db2.gz UGINRQRGYNEXNI-UHFFFAOYSA-N 0 1 507.432 3.761 1 0 KHAFMN Cc1cc(O)cc(C)c1CNC(=O)Cc1cccc(CC(C)(C)[NH2+]C[C@H](O)c2ccc(O)c([N-]S(C)(=O)=O)c2)c1 ZINC000064532203 562707455 /nfs/dbraw/zinc/70/74/55/562707455.db2.gz LOUJUHXSEIKQEB-NDEPHWFRSA-N 0 1 569.724 3.589 1 0 KHAFMN CC(C)(Cc1cccc(CC(=O)NCc2ccc(O)cc2Cl)c1)[NH2+]C[C@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1 ZINC000064564479 562708553 /nfs/dbraw/zinc/70/85/53/562708553.db2.gz SMZMQFAPMPRASR-SANMLTNESA-N 0 1 576.115 3.626 1 0 KHAFMN CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@H](COC)C2)c(Cl)c1 ZINC000066066513 562709430 /nfs/dbraw/zinc/70/94/30/562709430.db2.gz QQLBKYNSZMSSMU-QFIPXVFZSA-N 0 1 506.478 3.550 1 0 KHAFMN O=C([O-])C[NH2+][C@H]1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 ZINC000066075724 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/nfs/dbraw/zinc/71/23/46/562712346.db2.gz LJKVVPJFMUCTIV-UHFFFAOYSA-N 0 1 549.659 3.749 1 0 KHAFMN CCN1CCN(CC(=O)Nc2ccc(-c3cccn4c(=O)cc(N5CCOCC5)nc34)c3oc4ccccc4c32)CC1 ZINC000066252411 562714781 /nfs/dbraw/zinc/71/47/81/562714781.db2.gz WVICUKOPLFQYCY-UHFFFAOYSA-N 0 1 566.662 3.674 1 0 KHAFMN COc1cc(N2CCOCC2)ccc1Nc1nc(Nc2cc3c(cc2OC)CCN(CC(=O)N(C)C)CC3)ncc1Cl ZINC000066258458 562715026 /nfs/dbraw/zinc/71/50/26/562715026.db2.gz AWVFHDAVDXQSNU-UHFFFAOYSA-N 0 1 596.132 3.960 1 0 KHAFMN COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccc(N4CCOCC4)cc3)n1)CCN(CC(=O)N(C)C)CC2 ZINC000066258459 562714989 /nfs/dbraw/zinc/71/49/89/562714989.db2.gz LUDLTMLKZHXLBG-UHFFFAOYSA-N 0 1 566.106 3.951 1 0 KHAFMN COc1cc(OC)c(F)c(-c2ccc(C(=O)Nc3ccc(CN4CCN(C)CC4)cn3)c3nccnc23)c1F ZINC000068152935 562715862 /nfs/dbraw/zinc/71/58/62/562715862.db2.gz YSHNXBWCXRAMLL-UHFFFAOYSA-N 0 1 534.567 3.987 1 0 KHAFMN Cc1cc(C(=O)N(C)C)cc(NC(=O)[C@H]2CCC(=O)N2C2CCN(Cc3ccc(Cl)c(C)c3)CC2)n1 ZINC000068247095 562716178 /nfs/dbraw/zinc/71/61/78/562716178.db2.gz DWKNOLCXIFYNFV-HSZRJFAPSA-N 0 1 512.054 3.648 1 0 KHAFMN COC[C@@H](Oc1cc(C[C@@H]2CS(=O)(=O)C[C@H](NCc3cccc(C(C)(C)C)c3)[C@H]2O)cc(F)c1N)C(F)(F)F ZINC000068267544 562716295 /nfs/dbraw/zinc/71/62/95/562716295.db2.gz OJCPUZZPOIXSSB-YIOTYYGMSA-N 0 1 576.653 3.768 1 0 KHAFMN N[C@@H](Cc1ccc(O)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)c1nc2ccccc2[nH]1 ZINC000070631604 562716465 /nfs/dbraw/zinc/71/64/65/562716465.db2.gz RZICAEFRILRWER-NAYUSWPISA-N 0 1 587.680 3.702 1 0 KHAFMN COc1ccc([C@H]2CN(CCc3ccc(OC)c(OC)c3)C[C@@H]2CNC(=O)c2cccc(S(C)(=O)=O)c2)cc1 ZINC000071315892 562717742 /nfs/dbraw/zinc/71/77/42/562717742.db2.gz VJEMANMMQVUJKL-RPLLCQBOSA-N 0 1 552.693 3.804 1 0 KHAFMN O=C1CN([C@@H]2CCN(Cc3ccccc3)C2)C(=O)[C@H]2Cc3c4ccc(F)cc4[nH]c3[C@@H](c3ccc4c(c3)OCO4)N12 ZINC000071316441 562717958 /nfs/dbraw/zinc/71/79/58/562717958.db2.gz SBLAOOULRIXRFC-PCFFTZKOSA-N 0 1 552.606 3.995 1 0 KHAFMN CCOCCN(C[C@@H](O)CN1CCC[C@]2(CCc3cc(F)ccc3O2)C1)S(=O)(=O)c1c(C)cccc1C ZINC000071316698 562717971 /nfs/dbraw/zinc/71/79/71/562717971.db2.gz JANLTTGWVGUGII-LSYYVWMOSA-N 0 1 534.694 3.690 1 0 KHAFMN O=C1CN([C@@H]2CCN(Cc3ccccc3)C2)C(=O)[C@H]2Cc3c4ccccc4[nH]c3[C@H](c3ccc4c(c3)OCO4)N12 ZINC000071316779 562718060 /nfs/dbraw/zinc/71/80/60/562718060.db2.gz PPJODYFRWIXBIM-VFXDQDQSSA-N 0 1 534.616 3.856 1 0 KHAFMN Cn1c2ccccc2c2c1[C@@H](c1ccc3c(c1)OCO3)N1C(=O)CN([C@@H]3CCN(Cc4ccccc4)C3)C(=O)[C@H]1C2 ZINC000071317878 562718338 /nfs/dbraw/zinc/71/83/38/562718338.db2.gz UNKPRBDEYNXTGM-JZTDYHMVSA-N 0 1 548.643 3.866 1 0 KHAFMN O=C1CN([C@@H]2CCN(Cc3ccccc3)C2)C(=O)[C@H]2Cc3c4cc(F)ccc4[nH]c3[C@@H](c3ccc4c(c3)OCO4)N12 ZINC000071317903 562718379 /nfs/dbraw/zinc/71/83/79/562718379.db2.gz OWLNWTATIRRFRY-PCFFTZKOSA-N 0 1 552.606 3.995 1 0 KHAFMN CN(CCN1CC(=O)N2[C@H](Cc3c4ccccc4[nH]c3[C@H]2c2ccc3c(c2)OCO3)C1=O)Cc1ccccc1 ZINC000071317973 562718359 /nfs/dbraw/zinc/71/83/59/562718359.db2.gz 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CC[C@@H](C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccc3ccccc3n2)C(C)C)Cc2ccc(cc2)OCCCNC1=O ZINC000095543231 562757140 /nfs/dbraw/zinc/75/71/40/562757140.db2.gz PRDAIONOCJACSU-HLMQIWOKSA-N 0 1 750.941 3.708 1 0 KHAFMN CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc2ccccc2c1)NC(=O)C(F)(F)F ZINC000095545757 562758263 /nfs/dbraw/zinc/75/82/63/562758263.db2.gz YADWMKZCMFVWHR-AIFBBKAJSA-N 0 1 762.917 3.860 1 0 KHAFMN CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)O[C@H]1CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]12C ZINC000095546545 562758539 /nfs/dbraw/zinc/75/85/39/562758539.db2.gz UNUDPKQLPJXCOX-LBOSYGKRSA-N 0 1 810.005 3.927 1 0 KHAFMN CCCC[C@@H](NC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(N(C(=O)CC)c2ccccc2)CC1 ZINC000095547376 562758720 /nfs/dbraw/zinc/75/87/20/562758720.db2.gz KUBFMPDEEMIMDT-QOEXFKEZSA-N 0 1 758.936 3.971 1 0 KHAFMN CC[C@H]1OC(=O)[C@H](C)C(=O)C[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)CCC(=O)C[C@H]2[C@@H]1OC(=O)N2CCCCn1cnc(-c2cccnc2)c1 ZINC000095547485 562758749 /nfs/dbraw/zinc/75/87/49/562758749.db2.gz WJLUMSFZZXALLZ-XPEPLJJZSA-N 0 1 755.910 3.801 1 0 KHAFMN CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1Oc1cc(OC)ccc1Cl ZINC000095553680 562761040 /nfs/dbraw/zinc/76/10/40/562761040.db2.gz FYDHNMUVDRWWCO-UHFFFAOYSA-N 0 1 589.856 3.598 1 0 KHAFMN COc1ccccc1Oc1c(NS(=O)(=O)NCc2ccccc2)nc(N2CCOCC2)nc1OCCOc1ncc(Br)cn1 ZINC000095553908 562761115 /nfs/dbraw/zinc/76/11/15/562761115.db2.gz SENIALTXHXJCNY-UHFFFAOYSA-N 0 1 688.561 3.571 1 0 KHAFMN CC(C)C[C@H](O)[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000095554819 562761383 /nfs/dbraw/zinc/76/13/83/562761383.db2.gz RRTBHYJKYDWRDY-IIZANFQQSA-N 0 1 627.827 3.796 1 0 KHAFMN CCc1nc2ccccc2n1-c1nc2cc(CN3CCN(C4COC4)CC3(C)C)sc2c(N2CCOCC2)n1 ZINC000095555694 562761620 /nfs/dbraw/zinc/76/16/20/562761620.db2.gz SHTICQDOCLQFOS-UHFFFAOYSA-N 0 1 547.729 3.724 1 0 KHAFMN COCCOc1nc(NS(=O)(=O)NCc2ccccc2)c(Oc2ccccc2OC)c(OCCOc2ncc(Br)cn2)n1 ZINC000095556471 562761763 /nfs/dbraw/zinc/76/17/63/562761763.db2.gz VIVHYWNEMYNSTR-UHFFFAOYSA-N 0 1 677.534 3.760 1 0 KHAFMN CC(=O)NCc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc1 ZINC000095558066 562762325 /nfs/dbraw/zinc/76/23/25/562762325.db2.gz IEUIJGWCRLTETI-MGTGDHFRSA-N 0 1 763.936 3.985 1 0 KHAFMN CC(=O)NCc1ccc(CN[C@@H](C(=O)N[C@H]2c3ccccc3C[C@H]2O)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)OCc2ccccc2)C(C)(C)C)cc1 ZINC000095558067 562762316 /nfs/dbraw/zinc/76/23/16/562762316.db2.gz IEUIJGWCRLTETI-QAQBJLFZSA-N 0 1 763.936 3.985 1 0 KHAFMN Cc1cc(CN2CCN(c3c4nc(-c5cccc(CN6CCOCC6)c5)[nH]c4ncc3Cl)CC2)no1 ZINC000095558482 562762464 /nfs/dbraw/zinc/76/24/64/562762464.db2.gz XBYOPVXFZZWWMR-UHFFFAOYSA-N 0 1 508.026 3.729 1 0 KHAFMN Cc1cc(CN2CCN(c3c4[nH]c(-c5cccc(N6CCN(C)CC6)c5)nc4ncc3Cl)CC2)no1 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/nfs/dbraw/zinc/76/66/41/562766641.db2.gz GTLJTKVBFXFVGL-IKBQMQIHSA-N 0 1 637.741 3.916 1 0 KHAFMN C[C@H](CO)N1C[C@@H](C)[C@@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2c(NC(=O)c3cnccn3)cccc2C1=O ZINC000095569056 562767121 /nfs/dbraw/zinc/76/71/21/562767121.db2.gz GTLJTKVBFXFVGL-CEFNRUSXSA-N 0 1 637.741 3.916 1 0 KHAFMN C[C@H](CO)N1C[C@H](C)[C@H](C[N@@H+](C)Cc2ccc(Cl)c(Cl)c2)Oc2c([N-]S(C)(=O)=O)cccc2C1=O ZINC000095569114 562767183 /nfs/dbraw/zinc/76/71/83/562767183.db2.gz DFZXWWYSPBEGFY-DMPWYTOCSA-N 0 1 544.501 3.717 1 0 KHAFMN CO[C@@H]1CN(C)C(=O)c2ccc(NC(=O)c3ccccn3)cc2OC[C@@H](C)N(Cc2ccccn2)C[C@H]1C ZINC000095570094 562767905 /nfs/dbraw/zinc/76/79/05/562767905.db2.gz ZBJJNPNHABUELL-LGVUCKNBSA-N 0 1 517.630 3.735 1 0 KHAFMN Cc1ccc(S(=O)(=O)Nc2cccc3c2O[C@H](CN(C)C(=O)Nc2ccc4c(c2)OCO4)[C@H](C)CN([C@H](C)CO)C3=O)cc1 ZINC000095570154 562767952 /nfs/dbraw/zinc/76/79/52/562767952.db2.gz UOGYXRIWDJDJHI-UMQWNRPGSA-N 0 1 624.716 3.909 1 0 KHAFMN C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)Nc3ccccc3N)cc2)Oc2c(NC(=O)c3cnccn3)cccc2C1=O ZINC000095570668 562768359 /nfs/dbraw/zinc/76/83/59/562768359.db2.gz GTLJTKVBFXFVGL-INEJIFKHSA-N 0 1 637.741 3.916 1 0 KHAFMN CCC[C@H](O)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc2c(CC)cn3c2c(c1)N(C)S(=O)(=O)C(C)(C)C3)C(=O)NCC(C)C ZINC000095572172 562769362 /nfs/dbraw/zinc/76/93/62/562769362.db2.gz WPEFUXWXSZSMFS-NAYUSWPISA-N 0 1 653.890 3.994 1 0 KHAFMN Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-n1cc(-c2cnc(N)nc2)nn1 ZINC000095572720 562769473 /nfs/dbraw/zinc/76/94/73/562769473.db2.gz ZLMYOQZUWFEOHX-UHFFFAOYSA-N 0 1 551.577 3.633 1 0 KHAFMN O=C(NC1CCN(S(=O)(=O)c2ccccc2[O-])CC1)N1CCC[N@@H+](Cc2ccc3cc(F)ccc3c2)CC1 ZINC000095573127 562769583 /nfs/dbraw/zinc/76/95/83/562769583.db2.gz PVEVSTBCEFCESD-UHFFFAOYSA-N 0 1 540.661 3.755 1 0 KHAFMN CO[C@@H](C)[C@H](NC[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCC(C)C ZINC000095575222 562770224 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562771564 /nfs/dbraw/zinc/77/15/64/562771564.db2.gz QSUYIPABXMWKIL-UHFFFAOYSA-N 0 1 516.602 3.830 1 0 KHAFMN COc1cc(C2CCN(CC(N)=O)CC2)ccc1Nc1ncc2c(Cl)cc(-c3ccccc3N(C)S(C)(=O)=O)n2n1 ZINC000095580662 562771876 /nfs/dbraw/zinc/77/18/76/562771876.db2.gz FWFBPWPSNFCBOI-UHFFFAOYSA-N 0 1 598.129 3.862 1 0 KHAFMN CNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NCc1cc(OC)cc(OC)c1 ZINC000095587026 562774164 /nfs/dbraw/zinc/77/41/64/562774164.db2.gz OLRLACBCNUOIBQ-YGNFSNGMSA-N 0 1 602.732 3.898 1 0 KHAFMN CNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NCc1ccc(OC)cc1 ZINC000095589792 562775036 /nfs/dbraw/zinc/77/50/36/562775036.db2.gz UZNFOWMAWBYYON-PHOVOJGCSA-N 0 1 572.706 3.890 1 0 KHAFMN CNC(=O)/C=C/[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCNC(=O)OCc1ccccc1)NCc1ccccc1 ZINC000095592310 562775908 /nfs/dbraw/zinc/77/59/08/562775908.db2.gz HGKUATVPNABKHU-NOYKHXOZSA-N 0 1 542.680 3.881 1 0 KHAFMN O=S(=O)(CC[C@@H]1OCC[C@@]2(S(=O)(=O)c3ccc(Cl)cc3)c3c(F)ccc(F)c3OC[C@@H]12)c1ncc[nH]1 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/nfs/dbraw/zinc/77/77/05/562777705.db2.gz PALRSHXOGLADEF-YZZKKUAISA-N 0 1 522.568 3.715 1 0 KHAFMN Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2cccnc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095599953 562778502 /nfs/dbraw/zinc/77/85/02/562778502.db2.gz LQHUAUXKRFERQF-LOYIFYEOSA-N 0 1 509.672 3.958 1 0 KHAFMN Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2ccncc2)[C@@H](C)CN([C@@H](C)CO)S3(=O)=O)cc1 ZINC000095599979 562778480 /nfs/dbraw/zinc/77/84/80/562778480.db2.gz IWJCENAAVLKEJR-BCQCSXDESA-N 0 1 509.672 3.958 1 0 KHAFMN COc1ccccc1-c1ccc2c(c1)O[C@H](CN(C)Cc1ccc3c(c1)OCO3)[C@H](C)CN([C@@H](C)CO)S2(=O)=O ZINC000095599990 562778516 /nfs/dbraw/zinc/77/85/16/562778516.db2.gz YWADXHNDBHGHLS-HNMNOHOESA-N 0 1 568.692 3.992 1 0 KHAFMN Cc1ccc(-c2ccc3c(c2)O[C@@H](CN(C)Cc2ccncc2)[C@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095600437 562778934 /nfs/dbraw/zinc/77/89/34/562778934.db2.gz IWJCENAAVLKEJR-LOYIFYEOSA-N 0 1 509.672 3.958 1 0 KHAFMN C[C@@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)Oc2ccc(NS(C)(=O)=O)cc2C1=O ZINC000095600595 562779067 /nfs/dbraw/zinc/77/90/67/562779067.db2.gz NAVYBLYKXLXMDF-PBPSECFOSA-N 0 1 544.501 3.717 1 0 KHAFMN COc1cc(Br)c(S(=O)(=O)Nc2ccc(C(F)(F)F)c(OCCN3CCOCC3)c2)cc1OC ZINC000095601453 562779637 /nfs/dbraw/zinc/77/96/37/562779637.db2.gz ODXBMOBSHUFPEA-UHFFFAOYSA-N 0 1 569.396 3.997 1 0 KHAFMN Cc1ccc(-c2ccc3c(c2)O[C@H](CN(C)Cc2cccnc2)[C@@H](C)CN([C@H](C)CO)S3(=O)=O)cc1 ZINC000095602030 562779897 /nfs/dbraw/zinc/77/98/97/562779897.db2.gz LQHUAUXKRFERQF-OREGWCPLSA-N 0 1 509.672 3.958 1 0 KHAFMN O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2cccc(C(F)(F)F)c2)O1)NCc1ccc(F)cc1 ZINC000095604259 562780914 /nfs/dbraw/zinc/78/09/14/562780914.db2.gz CDCIDHFBGGTAFL-NEWJYFPISA-N 0 1 510.528 3.660 1 0 KHAFMN CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCN4CCOCC4)c4ccc(OC(F)F)cc43)nc12 ZINC000095604944 562781284 /nfs/dbraw/zinc/78/12/84/562781284.db2.gz NHFGAFCRDIOQKK-UHFFFAOYSA-N 0 1 527.576 3.827 1 0 KHAFMN CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000095605968 562781839 /nfs/dbraw/zinc/78/18/39/562781839.db2.gz YJEITIRWMUEULI-CUMGAWTLSA-N 0 1 796.917 3.551 1 0 KHAFMN CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1 ZINC000095605969 562781803 /nfs/dbraw/zinc/78/18/03/562781803.db2.gz YJEITIRWMUEULI-PKAIDYEGSA-N 0 1 796.917 3.551 1 0 KHAFMN CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1 ZINC000095606207 562781991 /nfs/dbraw/zinc/78/19/91/562781991.db2.gz AJSUGOHRKILWCK-ZZTWKDBPSA-N 0 1 761.965 3.702 1 0 KHAFMN Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(N)=O ZINC000095606659 562782284 /nfs/dbraw/zinc/78/22/84/562782284.db2.gz PEEGTDLCSQGWIL-GTKRZRNESA-N 0 1 776.935 3.627 1 0 KHAFMN NC(=O)C1(NC(=O)[C@@H](CCCC(=O)[O-])NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)c2ccc(Nc3[nH]c4ccccc4[nH+]3)cc2)CCCCC1 ZINC000095607480 562782833 /nfs/dbraw/zinc/78/28/33/562782833.db2.gz JQQGEJSQJRYRGL-KXIAJFSESA-N 0 1 779.899 3.844 1 0 KHAFMN NC(=O)C1(NC(=O)[C@@H](CCCC(=O)[O-])NC(=O)[C@@H](CCCCNC(=O)/C=C/c2cccnc2)NC(=O)c2cccc(Nc3[nH]c4ccccc4[nH+]3)c2)CCCCC1 ZINC000095607501 562782824 /nfs/dbraw/zinc/78/28/24/562782824.db2.gz HSFCXTLEFAJTBZ-MXTMPCMSSA-N 0 1 779.899 3.844 1 0 KHAFMN Cc1cc(O)cc(O)c1C[C@H]([NH3+])C(=O)N1Cc2ccccc2C[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)[O-] ZINC000095608099 562783373 /nfs/dbraw/zinc/78/33/73/562783373.db2.gz SGYUWRWFTZOXFP-MYOMABOUSA-N 0 1 779.891 3.623 1 0 KHAFMN CC(=O)OC1C2=C(C)C(OC(=O)C(O)C(NC(=O)SC(C)C)c3ccco3)CC(O)(C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C1=O)C2(C)C ZINC000095608809 562783745 /nfs/dbraw/zinc/78/37/45/562783745.db2.gz SRIBKKFYGGFJMH-ZIFPLIRBSA-N 0 1 841.929 3.750 1 0 KHAFMN 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VNURUEHLKRSRCD-OAQYLSRUSA-N 0 1 534.107 3.899 1 0 KHAFMN CN(C)CC(=O)N1CCN(c2ccc(Nc3ncc4c5ccnc(F)c5n(C5CCCC5)c4n3)nc2)CC1 ZINC000117689131 562829806 /nfs/dbraw/zinc/82/98/06/562829806.db2.gz DJMXSTXUOFSZSZ-UHFFFAOYSA-N 0 1 517.613 3.583 1 0 KHAFMN CCc1nn(Cc2nc(C)cs2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn43)c12 ZINC000117878407 562829876 /nfs/dbraw/zinc/82/98/76/562829876.db2.gz UUBIFSFENVYIKI-UHFFFAOYSA-N 0 1 558.712 3.938 1 0 KHAFMN CCn1ccc(Cn2nc(C3CC3)c3c2cccc3NC(=O)c2cnc3cc(OCCN4CCN(C)CC4)ccn32)n1 ZINC000117879462 562829921 /nfs/dbraw/zinc/82/99/21/562829921.db2.gz MFKOCGITFPBMOA-UHFFFAOYSA-N 0 1 567.698 3.705 1 0 KHAFMN CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)N[C@@H]5CCN(C)C5)ccn43)c12 ZINC000117879776 562829901 /nfs/dbraw/zinc/82/99/01/562829901.db2.gz GXEOVLLINHXMNO-JOCHJYFZSA-N 0 1 536.640 3.684 1 0 KHAFMN CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(C(=O)N[C@H]5CCN(C)C5)ccn43)c12 ZINC000117879778 562829918 /nfs/dbraw/zinc/82/99/18/562829918.db2.gz GXEOVLLINHXMNO-QFIPXVFZSA-N 0 1 536.640 3.684 1 0 KHAFMN CCc1nn(Cc2nccs2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn43)c12 ZINC000117879950 562829933 /nfs/dbraw/zinc/82/99/33/562829933.db2.gz KLSUKMJBPGUGJF-UHFFFAOYSA-N 0 1 544.685 3.630 1 0 KHAFMN CCc1nn(Cc2cccc(C)n2)c2cccc(NC(=O)c3cnc4cc(CN5CCN(C)CC5)ccn43)c12 ZINC000117883516 562829903 /nfs/dbraw/zinc/82/99/03/562829903.db2.gz ULKSYLSNHQPJQA-UHFFFAOYSA-N 0 1 522.657 3.998 1 0 KHAFMN CCc1nn(Cc2ccc(F)cn2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn43)c12 ZINC000117883522 562829981 /nfs/dbraw/zinc/82/99/81/562829981.db2.gz VBWSYUAKXRZVQI-UHFFFAOYSA-N 0 1 556.646 3.707 1 0 KHAFMN CCc1nn(Cc2csc(C)n2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn43)c12 ZINC000117887971 562829941 /nfs/dbraw/zinc/82/99/41/562829941.db2.gz OYSJUNNZMYPPDD-UHFFFAOYSA-N 0 1 558.712 3.938 1 0 KHAFMN Cc1nnc(Cn2nc(C3CC3)c3c2cccc3NC(=O)c2cnc3cc(OCCN4CCN(C)CC4)ccn32)s1 ZINC000117892653 562830037 /nfs/dbraw/zinc/83/00/37/562830037.db2.gz WAEULDKXPICBAH-UHFFFAOYSA-N 0 1 571.711 3.648 1 0 KHAFMN CCc1nn(Cc2ccc(C)nc2)c2cccc(NC(=O)c3cnc4cc(OCCN5CCN(C)CC5)ccn43)c12 ZINC000117894947 562830029 /nfs/dbraw/zinc/83/00/29/562830029.db2.gz MUQOZFSJWOZKIK-UHFFFAOYSA-N 0 1 552.683 3.877 1 0 KHAFMN Cc1nc(Cn2nc(C3CC3)c3c2cccc3NC(=O)c2cnc3cc(OCCN4CCN(C)CC4)ccn32)co1 ZINC000117896824 562830018 /nfs/dbraw/zinc/83/00/18/562830018.db2.gz IITXCSGLGPACEA-UHFFFAOYSA-N 0 1 554.655 3.785 1 0 KHAFMN Cc1nc(Cn2nc(C3CC3)c3c2cccc3NC(=O)c2cnc3cc(OCCN4CCN(C)CC4)ccn32)ccc1O ZINC000117896858 562830033 /nfs/dbraw/zinc/83/00/33/562830033.db2.gz ATYXRXQIWBNAQW-UHFFFAOYSA-N 0 1 580.693 3.897 1 0 KHAFMN Cc1cc(C[C@@H](OC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(N3CCOCC3)CC2)cc(C)c1O ZINC000117997024 562830080 /nfs/dbraw/zinc/83/00/80/562830080.db2.gz HTLWMOKBJQKDIJ-WJOKGBTCSA-N 0 1 633.790 3.935 1 0 KHAFMN CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN5CCC[C@@H]5C4=O)cn3)nc2n1C1CCCCC1 ZINC000118584648 562830349 /nfs/dbraw/zinc/83/03/49/562830349.db2.gz BXXWHFGJPHSCSJ-OAQYLSRUSA-N 0 1 502.623 3.588 1 0 KHAFMN CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCN5CCC[C@H]5C4=O)cn3)nc2n1C1CCCCC1 ZINC000118588692 562830414 /nfs/dbraw/zinc/83/04/14/562830414.db2.gz BXXWHFGJPHSCSJ-NRFANRHFSA-N 0 1 502.623 3.588 1 0 KHAFMN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)CN1CCCC[C@H]1C(=O)NC(C)(C)C)C(=O)NCc1ccccn1 ZINC000137468983 562831482 /nfs/dbraw/zinc/83/14/82/562831482.db2.gz VIXULTRKHNJGCZ-AAAUCYHNSA-N 0 1 593.813 3.608 1 0 KHAFMN CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@@H](O)CN1CCCC[C@H]1C(=O)NC(C)(C)C)C(=O)NCc1ccccn1 ZINC000137469046 562831488 /nfs/dbraw/zinc/83/14/88/562831488.db2.gz VIXULTRKHNJGCZ-YDJWKNINSA-N 0 1 593.813 3.608 1 0 KHAFMN Cc1cc(-c2cc(O)ccc2Cl)cc2nnc(Nc3cccc(S(=O)(=O)NCCN(C)C)c3)nc12 ZINC000137594051 562831509 /nfs/dbraw/zinc/83/15/09/562831509.db2.gz GFXCTQSIXXAOBE-UHFFFAOYSA-N 0 1 513.023 3.943 1 0 KHAFMN C=CC(=O)Nc1cc2c(cc1OCCNC(=O)[C@H]1CCCN1C)ncnc2Nc1ccc(Br)cc1F ZINC000137847575 562831588 /nfs/dbraw/zinc/83/15/88/562831588.db2.gz QKEQHMZWPIXXEY-OAQYLSRUSA-N 0 1 557.424 3.989 1 0 KHAFMN 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C=CC(=O)Nc1cccc(N2c3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3C(=O)N(C)[C@@H](C(C)C)C2=O)c1 ZINC000169326918 562857869 /nfs/dbraw/zinc/85/78/69/562857869.db2.gz HXABAPFOIPDXTC-NDEPHWFRSA-N 0 1 598.708 3.880 1 0 KHAFMN C=CC(=O)Nc1cccc(N2c3nc(Nc4ccc(N5CCN(C)CC5)cc4OC)ncc3C(=O)N(C)[C@H](C(C)C)C2=O)c1 ZINC000169326920 562857883 /nfs/dbraw/zinc/85/78/83/562857883.db2.gz HXABAPFOIPDXTC-MUUNZHRXSA-N 0 1 598.708 3.880 1 0 KHAFMN CN(C)S(=O)(=O)c1cccc(CNc2cc(C(F)(F)F)cc3ncc(N4CCN(C)CC4)cc32)c1 ZINC000169329655 562858583 /nfs/dbraw/zinc/85/85/83/562858583.db2.gz WAEMAPOJKZWSGK-UHFFFAOYSA-N 0 1 507.582 3.868 1 0 KHAFMN COc1ccccc1N1CCN(CCCNC(=O)c2sc3nc(OC)c(Cl)c(C)c3c2N)CC1 ZINC000169332144 562859117 /nfs/dbraw/zinc/85/91/17/562859117.db2.gz WRFRTCQJMMIOLF-UHFFFAOYSA-N 0 1 504.056 3.800 1 0 KHAFMN COc1cc2c(cc1OC)CN(CCCCNC(=O)c1ccc(-c3cn(CCOCCF)nn3)cc1)CC2 ZINC000169341787 562860914 /nfs/dbraw/zinc/86/09/14/562860914.db2.gz XQZMOJVLPUOEAY-UHFFFAOYSA-N 0 1 525.625 3.517 1 0 KHAFMN COc1cc2c(cc1OC)CN(CCCCNC(=O)c1ccc(-c3cn(CCOCCOCCF)nn3)cc1)CC2 ZINC000169341788 562860875 /nfs/dbraw/zinc/86/08/75/562860875.db2.gz ZGQXKCHQZIRZCO-UHFFFAOYSA-N 0 1 569.678 3.533 1 0 KHAFMN CNC(=O)c1cnc(N2CCN(C3CCN(Cc4ccc(Cl)cc4)CC3)[C@@H](COC)C2)c(Cl)c1 ZINC000169343911 562861300 /nfs/dbraw/zinc/86/13/00/562861300.db2.gz QQLBKYNSZMSSMU-JOCHJYFZSA-N 0 1 506.478 3.550 1 0 KHAFMN Cn1cc(C[N@H+]2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)[C@@H](C(=O)[O-])C2)cn1 ZINC000169346087 562861712 /nfs/dbraw/zinc/86/17/12/562861712.db2.gz JGNDWBJCLJKHCC-MUUNZHRXSA-N 0 1 684.132 3.686 1 0 KHAFMN Cn1cc(C[N@@H+]2CCN(c3cc(C(=O)Nc4ccc5c(c4)-c4c(c(C(N)=O)nn4-c4ccc(F)cc4)CC5)c(Cl)cn3)[C@@H](C(=O)[O-])C2)cn1 ZINC000169346087 562861711 /nfs/dbraw/zinc/86/17/11/562861711.db2.gz JGNDWBJCLJKHCC-MUUNZHRXSA-N 0 1 684.132 3.686 1 0 KHAFMN CC[C@H]1OC(=O)O[C@@]1(C)[C@@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2OC(C)=O)[C@@]2(C)C[C@@H](C)[C@H](O2)[C@@H]1C 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C=CC(=O)Nc1cc2c(cc1OC[C@H](C)NC(=O)CN(C)C)ncnc2Nc1ccc(Br)cc1F ZINC000169685739 562865066 /nfs/dbraw/zinc/86/50/66/562865066.db2.gz VHQAZGVURZXKGM-AWEZNQCLSA-N 0 1 545.413 3.845 1 0 KHAFMN CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cc(-c4ccc([C@@H]5COCCN5)cc4)no3)n2)cc1 ZINC000169694044 562865156 /nfs/dbraw/zinc/86/51/56/562865156.db2.gz IXGKDJWUPZRAPM-QHCPKHFHSA-N 0 1 505.600 3.891 1 0 KHAFMN COC(=O)N[C@@H](C)CNc1nccc(-c2nc(C3CC3)[nH]c2-c2cc(Cl)cc(NS(C)(=O)=O)c2)n1 ZINC000169694651 562865483 /nfs/dbraw/zinc/86/54/83/562865483.db2.gz FEUWQLUDYIFIPD-LBPRGKRZSA-N 0 1 520.015 3.592 1 0 KHAFMN COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cccc(NS(C)(=O)=O)c2Cl)n1 ZINC000169694652 562865481 /nfs/dbraw/zinc/86/54/81/562865481.db2.gz QYXRSOAMFKXRCU-LBPRGKRZSA-N 0 1 520.015 3.592 1 0 KHAFMN COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2cc(C)cc(NS(C)(=O)=O)c2Cl)n1 ZINC000169694660 562865524 /nfs/dbraw/zinc/86/55/24/562865524.db2.gz CCKVIZBHVHATDV-ZDUSSCGKSA-N 0 1 534.042 3.901 1 0 KHAFMN COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3(C)CC3)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1 ZINC000169694669 562865536 /nfs/dbraw/zinc/86/55/36/562865536.db2.gz YNMUPDMDSKNHHL-LBPRGKRZSA-N 0 1 552.032 3.906 1 0 KHAFMN COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3(C)CC3)nc2-c2cc(C)cc(NS(C)(=O)=O)c2F)n1 ZINC000169694670 562865570 /nfs/dbraw/zinc/86/55/70/562865570.db2.gz RXVJOHHWPJUJPH-AWEZNQCLSA-N 0 1 531.614 3.561 1 0 KHAFMN COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3(C)CC3)nc2-c2cccc(NS(C)(=O)=O)c2Cl)n1 ZINC000169694671 562865514 /nfs/dbraw/zinc/86/55/14/562865514.db2.gz IIZZXZXCQPNFRH-ZDUSSCGKSA-N 0 1 534.042 3.767 1 0 KHAFMN COC(=O)N[C@@H](C)CNc1nccc(-c2[nH]c(C3CC3)nc2-c2c(F)ccc(NS(C)(=O)=O)c2Cl)n1 ZINC000169694691 562865616 /nfs/dbraw/zinc/86/56/16/562865616.db2.gz SODMQCPKFBKJIW-NSHDSACASA-N 0 1 538.005 3.732 1 0 KHAFMN CCCS(=O)(=O)Nc1cccc(-c2nc(C3CC3)[nH]c2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1F ZINC000169694696 562865587 /nfs/dbraw/zinc/86/55/87/562865587.db2.gz ZXNBJUUFIKPXGS-AWEZNQCLSA-N 0 1 531.614 3.858 1 0 KHAFMN CCCS(=O)(=O)Nc1cccc(-c2[nH]c(C3CC3)nc2-c2ccnc(NC[C@H](C)NC(=O)OC)n2)c1 ZINC000169694702 562865590 /nfs/dbraw/zinc/86/55/90/562865590.db2.gz LLHLMRMVHHVTLT-HNNXBMFYSA-N 0 1 513.624 3.719 1 0 KHAFMN COc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@@H]2C2CCCCC2)cc1 ZINC000169696635 562866218 /nfs/dbraw/zinc/86/62/18/562866218.db2.gz QRMPOCRDIMLCIS-VWNXMTODSA-N 0 1 509.584 3.761 1 0 KHAFMN COc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@@H]2C2CCCCC2)cc1 ZINC000169696636 562866190 /nfs/dbraw/zinc/86/61/90/562866190.db2.gz QRMPOCRDIMLCIS-ISKFKSNPSA-N 0 1 509.584 3.761 1 0 KHAFMN COc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@H]2C2CCCCC2)cc1 ZINC000169696637 562866188 /nfs/dbraw/zinc/86/61/88/562866188.db2.gz QRMPOCRDIMLCIS-UPVQGACJSA-N 0 1 509.584 3.761 1 0 KHAFMN COc1ccc(S(=O)(=O)C2=C(O)C(=O)N(c3ccc(-c4noc(C)n4)cc3)[C@H]2C2CCCCC2)cc1 ZINC000169696638 562866206 /nfs/dbraw/zinc/86/62/06/562866206.db2.gz QRMPOCRDIMLCIS-LADGPHEKSA-N 0 1 509.584 3.761 1 0 KHAFMN 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