smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NC[C@@H]1CCc2[nH]ncc2C1 ZINC000013488031 562968106 /nfs/dbraw/zinc/96/81/06/562968106.db2.gz PNWAKRHNXBWAAE-DJKXOVBDSA-N 0 3 464.397 2.499 1 0 JEAFHN CC(C)S(=O)(=O)NCc1ccc(CC(=O)N(C)[C@H](CN2CC[C@H](O)C2)c2ccccc2)cc1 ZINC000028473337 563065598 /nfs/dbraw/zinc/06/55/98/563065598.db2.gz QHKVIUNOCQLNNO-BJKOFHAPSA-N 0 3 473.639 2.323 1 0 JEAFHN COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCCN4CCCC[C@H]4C)ccc3c2=O)c1 ZINC000028642238 563072927 /nfs/dbraw/zinc/07/29/27/563072927.db2.gz FQHSEOJKUMNMPY-QGZVFWFLSA-N 0 3 450.539 2.351 1 0 JEAFHN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC[C@H](C)O)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000028772001 563079235 /nfs/dbraw/zinc/07/92/35/563079235.db2.gz PRAUGPOASIDSIX-TXRVJJSJSA-N 0 3 457.479 2.084 1 0 JEAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCCC(=O)Nc1ccccc1 ZINC000029050183 563092907 /nfs/dbraw/zinc/09/29/07/563092907.db2.gz TZECMPXWOWIGQL-HXUWFJFHSA-N 0 3 465.558 2.203 1 0 JEAFHN CN1CCC(N2CCN(C(=O)Cn3ccc(NC(=O)c4ccc(Cl)s4)n3)CC2)CC1 ZINC000043013944 563164350 /nfs/dbraw/zinc/16/43/50/563164350.db2.gz FODZBIQMIDXVAY-UHFFFAOYSA-N 0 3 450.996 2.089 1 0 JEAFHN CO[C@@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCN(C)C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000045253102 563181935 /nfs/dbraw/zinc/18/19/35/563181935.db2.gz DSIZXWXUMBOCLV-FPMHMXSTSA-N 0 3 463.958 2.140 1 0 JEAFHN CNc1nc(N(C)CCN(C)C)nc(N2CCC(C(=O)NCc3ccccc3C(F)(F)F)CC2)n1 ZINC000059255381 563208961 /nfs/dbraw/zinc/20/89/61/563208961.db2.gz UYEJCGAKJFSMMY-UHFFFAOYSA-N 0 3 494.566 2.463 1 0 JEAFHN C[C@H]1CCCCN1CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000009838313 562956958 /nfs/dbraw/zinc/95/69/58/562956958.db2.gz RCLQOLQTBKQAPR-JKSUJKDBSA-N 0 3 451.618 2.083 3 0 JEAFHN COc1cc2c(cc1OC)n(C)c(=O)n(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)c2=O ZINC000013863039 563003195 /nfs/dbraw/zinc/00/31/95/563003195.db2.gz UEDODQFERYKFQS-OXJNMPFZSA-N 0 3 465.550 2.388 1 0 JEAFHN CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2SC(C)(C)[C@@H](C(=O)Nc3cc(C)nn3-c3ccccc3)N2C1=O ZINC000014964042 563008670 /nfs/dbraw/zinc/00/86/70/563008670.db2.gz RBLGKKZTMVKMNE-XIGKFDRGSA-N 0 3 498.653 2.445 1 0 JEAFHN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCCN(C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000022443256 563016977 /nfs/dbraw/zinc/01/69/77/563016977.db2.gz PGHGGOHEWBODPG-AZIXLERZSA-N 0 3 470.522 2.265 1 0 JEAFHN COCCc1ccc(OC[C@H](O)CNCCC(=O)Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)cc1 ZINC000027104776 563040143 /nfs/dbraw/zinc/04/01/43/563040143.db2.gz CJECYODSXWTYSY-XMSQKQJNSA-N 0 3 482.581 2.094 1 0 JEAFHN CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)NCc1ccccc1 ZINC000027426884 563044048 /nfs/dbraw/zinc/04/40/48/563044048.db2.gz ARACCHZGYNRRSQ-DKLXNKCPSA-N 0 3 477.609 2.390 1 0 JEAFHN CC[NH+](CC)CCN(C(=O)c1ccc([N-]S(C)(=O)=O)cc1)c1ccc(NS(C)(=O)=O)cc1 ZINC000027716740 563050111 /nfs/dbraw/zinc/05/01/11/563050111.db2.gz BWGIYWNXPNIYOT-UHFFFAOYSA-N 0 3 482.628 2.418 1 0 JEAFHN COC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N ZINC000027868880 563052441 /nfs/dbraw/zinc/05/24/41/563052441.db2.gz FCXKMSKRIINCNW-FCHUYYIVSA-N 0 3 464.566 2.223 1 0 JEAFHN N[C@@H](CC(=O)N1N=CC[C@@H]1C(=O)NCc1nc2ccccc2[nH]1)Cc1cc(F)c(F)cc1F ZINC000040867082 563151338 /nfs/dbraw/zinc/15/13/38/563151338.db2.gz IAALQTKIKOMZPX-BFUOFWGJSA-N 0 3 458.444 2.143 1 0 JEAFHN CN1CCC(N2CCN(C(=O)CNC(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)CC1 ZINC000040950134 563159338 /nfs/dbraw/zinc/15/93/38/563159338.db2.gz GGFNJPZACRXIMC-UHFFFAOYSA-N 0 3 474.609 2.053 1 0 JEAFHN COc1ccc2ncc(F)c(CCN3C[C@@H](O)[C@@H](CNCc4ccc5c(c4)OCCO5)C3)c2n1 ZINC000045168718 563173777 /nfs/dbraw/zinc/17/37/77/563173777.db2.gz KTETZVGDWLNMRZ-LAUBAEHRSA-N 0 3 468.529 2.174 1 0 JEAFHN CN(C(=O)[C@@H]1CN(S(=O)(=O)C2=C[C@H]3CCO[C@@H]3C=C2)c2ccccc21)C1CCN(C)CC1 ZINC000058512698 563206848 /nfs/dbraw/zinc/20/68/48/563206848.db2.gz PTMJIKPPEHPYSH-ODOSVJCGSA-N 0 3 457.596 2.331 1 0 JEAFHN COCCCNC(=O)c1cccc(CN2CCN(C(=O)C3CCN(Cc4ccncc4)CC3)CC2)c1 ZINC000058592276 563208236 /nfs/dbraw/zinc/20/82/36/563208236.db2.gz QSAOZDKFQFDNNG-UHFFFAOYSA-N 0 3 493.652 2.404 1 0 JEAFHN Cn1cccc1CN1CCC[C@]2(N[C@H](c3ccc(C(F)(F)F)cc3)[C@@H]3C(=O)N(C)C(=O)[C@@H]32)C1=O ZINC000061921194 563210999 /nfs/dbraw/zinc/21/09/99/563210999.db2.gz URGUUDMWYNIEDH-FZONSQQESA-N 0 3 474.483 2.481 3 0 JEAFHN COC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000003976773 562931387 /nfs/dbraw/zinc/93/13/87/562931387.db2.gz VFBXQEUUDUQOBO-IBGZPJMESA-N 0 3 465.472 2.500 1 0 JEAFHN COc1cccc(Cn2c(=O)c(CCc3ccccc3)nc3cnc(N4CCNCC4)nc32)c1 ZINC000004238588 562932871 /nfs/dbraw/zinc/93/28/71/562932871.db2.gz DDYXTFBCRDALEK-UHFFFAOYSA-N 0 3 456.550 2.438 1 0 JEAFHN CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N ZINC000013493968 562970382 /nfs/dbraw/zinc/97/03/82/562970382.db2.gz UAFIZNWDSZTTHV-DNQXCXABSA-N 0 3 488.592 2.235 1 0 JEAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4c(ccc(OC)c4OC)c3=O)C[C@@H]21 ZINC000013863038 563003212 /nfs/dbraw/zinc/00/32/12/563003212.db2.gz KQQGSWIVATVKRC-HNAYVOBHSA-N 0 3 451.523 2.377 1 0 JEAFHN Cn1cnc2c1c(=O)n(CCCN1CCN(C(c3ccccc3)c3ccccc3)CC1)c(=O)n2C ZINC000022892702 563017337 /nfs/dbraw/zinc/01/73/37/563017337.db2.gz DXMSHQCGQMDTEZ-UHFFFAOYSA-N 0 3 472.593 2.231 1 0 JEAFHN O=C1[C@@H]([N-]S(=O)(=O)c2cc3c(ccnc3Cl)s2)CCN1CCNc1cc[nH+]cc1 ZINC000025985105 563021056 /nfs/dbraw/zinc/02/10/56/563021056.db2.gz VXFXVVGVJRQBOU-AWEZNQCLSA-N 0 3 451.961 2.336 1 0 JEAFHN NC(=[NH2+])c1cccc(CN2CC[C@H]([N-]S(=O)(=O)c3cc4nc(Cl)ccc4s3)C2=O)c1 ZINC000026651235 563032208 /nfs/dbraw/zinc/03/22/08/563032208.db2.gz VWOKJHQJMHGXMV-ZDUSSCGKSA-N 0 3 463.972 2.313 1 0 JEAFHN COc1ccc2nccc(-n3cc4c(n3)CC[C@H](NCc3ccc5c(n3)NC(=O)CO5)C4)c2n1 ZINC000028817443 563079786 /nfs/dbraw/zinc/07/97/86/563079786.db2.gz JEPFMFLBIXFTTK-HNNXBMFYSA-N 0 3 457.494 2.197 1 0 JEAFHN N[C@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1[C@H](O)C1CC1)Cc1cc(F)c(F)cc1F ZINC000028959021 563088744 /nfs/dbraw/zinc/08/87/44/563088744.db2.gz PWBSQBGRKYZZLO-MZPVMMEZSA-N 0 3 477.409 2.329 1 0 JEAFHN CN(C)C[C@@H](O)COc1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1 ZINC000038413685 563134390 /nfs/dbraw/zinc/13/43/90/563134390.db2.gz GBRORGYPYNNDGL-LJQANCHMSA-N 0 3 490.568 2.068 1 0 JEAFHN COc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000038751531 563135351 /nfs/dbraw/zinc/13/53/51/563135351.db2.gz RZRAMVRYNHVTFQ-IBGZPJMESA-N 0 3 469.517 2.231 1 0 JEAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccc(F)cc3)[C@H]21)C(C)(C)C ZINC000040392896 563138170 /nfs/dbraw/zinc/13/81/70/563138170.db2.gz PCAICZHRVPCSTE-CEDHKZHLSA-N 0 3 475.609 2.490 1 0 JEAFHN CS(=O)(=O)c1ccccc1C(=O)NC[C@@H]1CCCN1C(=O)C[C@H](N)Cc1cccc(Cl)c1 ZINC000043014568 563164400 /nfs/dbraw/zinc/16/44/00/563164400.db2.gz BVXFRYOYMGWVSD-MOPGFXCFSA-N 0 3 478.014 2.424 1 0 JEAFHN CN(C(=O)[C@@H]1CN(S(=O)(=O)C2=C[C@@H]3CCO[C@@H]3C=C2)c2ccccc21)C1CCN(C)CC1 ZINC000049036943 563199109 /nfs/dbraw/zinc/19/91/09/563199109.db2.gz PTMJIKPPEHPYSH-AMHTUMDSSA-N 0 3 457.596 2.331 1 0 JEAFHN CCc1nn(CCOCC(F)(F)F)c2c1nc(N1CCN[C@H](C)C1)nc2Nc1ccncn1 ZINC000049071061 563201310 /nfs/dbraw/zinc/20/13/10/563201310.db2.gz UCRSYBKADUKGLT-CYBMUJFWSA-N 0 3 465.484 2.299 1 0 JEAFHN Cc1nn(CCOCC(F)(F)F)c2c1nc(N1CCN[C@H](C)C1)nc2Nc1ccncn1 ZINC000049089538 563201979 /nfs/dbraw/zinc/20/19/79/563201979.db2.gz NXDWVPHCXAJSKA-GFCCVEGCSA-N 0 3 451.457 2.045 1 0 JEAFHN Cc1nn(CCOCC(F)(F)F)c2c1nc(N1CCN[C@@H](C)C1)nc2Nc1ccncn1 ZINC000049112087 563202378 /nfs/dbraw/zinc/20/23/78/563202378.db2.gz NXDWVPHCXAJSKA-LBPRGKRZSA-N 0 3 451.457 2.045 1 0 JEAFHN CC1(C)NC(=N)NC(=N)N1c1ccc(Sc2ccc(N3C(=N)NC(=N)NC3(C)C)cc2)cc1 ZINC000003630937 562927415 /nfs/dbraw/zinc/92/74/15/562927415.db2.gz GOKMANFICRASBS-UHFFFAOYSA-N 0 3 464.603 2.209 1 0 JEAFHN COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1c1ccc(I)cc1)N2CC(=O)N(C)C ZINC000013745916 562988113 /nfs/dbraw/zinc/98/81/13/562988113.db2.gz XPCJTQWBQHOTOA-LHHMISFZSA-N 0 3 456.324 2.489 1 0 JEAFHN NC(=[NH2+])c1cccc(CN2CC[C@H]([N-]S(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1 ZINC000013800336 562994009 /nfs/dbraw/zinc/99/40/09/562994009.db2.gz REXYZGPCWMZGJE-KRWDZBQOSA-N 0 3 455.565 2.174 1 0 JEAFHN CNC(=O)CNC(=O)CCCOc1ccccc1CNC[C@@H](O)c1cc(Br)cs1 ZINC000014966999 563009372 /nfs/dbraw/zinc/00/93/72/563009372.db2.gz HUKQIZXJUZXWDP-MRXNPFEDSA-N 0 3 484.416 2.355 1 0 JEAFHN CNC(=O)CNC(=O)CCCOc1ccccc1CNC[C@H](O)c1cc(Br)cs1 ZINC000014967003 563009398 /nfs/dbraw/zinc/00/93/98/563009398.db2.gz HUKQIZXJUZXWDP-INIZCTEOSA-N 0 3 484.416 2.355 1 0 JEAFHN C[C@H]1CC(=O)NN=C1c1ccc(NC(=O)CCNC[C@@H](O)COc2cccc3[nH]ccc32)cc1 ZINC000027105343 563040278 /nfs/dbraw/zinc/04/02/78/563040278.db2.gz RIPLDNAJHPDOSO-QFBILLFUSA-N 0 3 463.538 2.386 1 0 JEAFHN O=C(C1CCN(c2ccncc2)CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2F)CC1 ZINC000027549281 563046018 /nfs/dbraw/zinc/04/60/18/563046018.db2.gz JFVWOEPBTKFAPY-UHFFFAOYSA-N 0 3 450.511 2.109 1 0 JEAFHN CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N ZINC000027860726 563052170 /nfs/dbraw/zinc/05/21/70/563052170.db2.gz GUYJHQLZHPGAGE-YADHBBJMSA-N 0 3 464.566 2.223 1 0 JEAFHN Cc1cc(N)nc(C)c1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O ZINC000027881071 563052608 /nfs/dbraw/zinc/05/26/08/563052608.db2.gz CQRFGTHKBZTUNG-UHFFFAOYSA-N 0 3 469.567 2.009 1 0 JEAFHN COc1cccc(-n2c(=O)n(Cc3ccccc3OC)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1F ZINC000028111897 563056508 /nfs/dbraw/zinc/05/65/08/563056508.db2.gz WBOPMPUZZUWVAL-IBGZPJMESA-N 0 3 492.507 2.066 1 0 JEAFHN CON(C)C(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000028952385 563087571 /nfs/dbraw/zinc/08/75/71/563087571.db2.gz UYZGFPVNRXTNTO-FQEVSTJZSA-N 0 3 494.514 2.346 1 0 JEAFHN N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1Cn1ccnc1)Cc1cc(F)c(F)cc1F ZINC000028959119 563088741 /nfs/dbraw/zinc/08/87/41/563088741.db2.gz CKIFCELIDODOGV-WBMJQRKESA-N 0 3 487.408 2.454 1 0 JEAFHN N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1Cn1cccn1)Cc1cc(F)c(F)cc1F ZINC000028959157 563088747 /nfs/dbraw/zinc/08/87/47/563088747.db2.gz ASFYIXILCUZSMU-WBMJQRKESA-N 0 3 487.408 2.454 1 0 JEAFHN COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@@H](C)CO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000029202922 563098191 /nfs/dbraw/zinc/09/81/91/563098191.db2.gz YXVXZKZCRFVQOJ-TXRVJJSJSA-N 0 3 457.479 2.084 1 0 JEAFHN COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC[C@H](O)CN(CCO)CCO ZINC000029559030 563106934 /nfs/dbraw/zinc/10/69/34/563106934.db2.gz OAZGLXFQIVEFTB-OAHLLOKOSA-N 0 3 480.924 2.201 1 0 JEAFHN COCc1nc2c(c(OC)cc(-c3nc4ccc(N5CCN(C)CC5)nc4[nH]3)c2OC)n1C ZINC000034172832 563112323 /nfs/dbraw/zinc/11/23/23/563112323.db2.gz YMXYFXPXRJPITD-UHFFFAOYSA-N 0 3 451.531 2.427 1 0 JEAFHN CC(C)[C@H](NC(=O)[C@@H](C)N)C(=O)N1CCC[C@H]1C(=O)NC(c1ccccc1)c1ccccc1 ZINC000036389217 563129825 /nfs/dbraw/zinc/12/98/25/563129825.db2.gz WKJJKOCFFPMSNU-COPCDDAFSA-N 0 3 450.583 2.371 1 0 JEAFHN COc1ccc2nccc(N3CC[C@H](SCCNCc4ccc5c(n4)NC(=O)CO5)C3)c2n1 ZINC000045323324 563188784 /nfs/dbraw/zinc/18/87/84/563188784.db2.gz ATCNPKSZRNXFKY-INIZCTEOSA-N 0 3 466.567 2.466 1 0 JEAFHN O=C(C1CCN(Cc2ccncc2)CC1)N1CCC(n2c3ccccc3n(CCO)c2=O)CC1 ZINC000058581440 563207759 /nfs/dbraw/zinc/20/77/59/563207759.db2.gz WGQSWRLDQGXUQL-UHFFFAOYSA-N 0 3 463.582 2.266 1 0 JEAFHN CCN1CCC[C@@H]1CNC(=O)c1cn(C)c2ccc(S(=O)(=O)N3CCCCCC3)cc2c1=O ZINC000004076459 562932214 /nfs/dbraw/zinc/93/22/14/562932214.db2.gz PLLLXUMPWKFEFR-GOSISDBHSA-N 0 3 474.627 2.317 3 0 JEAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(C[S@](=O)c3ccccc32)CC1 ZINC000013687629 562984563 /nfs/dbraw/zinc/98/45/63/562984563.db2.gz WOUGJKDMKNEXFC-JTMIDMFHSA-N 0 3 483.634 2.107 1 0 JEAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(COc3ccccc32)CC1 ZINC000013687637 562984614 /nfs/dbraw/zinc/98/46/14/562984614.db2.gz KECXYHGNNHLMAT-OAQYLSRUSA-N 0 3 451.567 2.378 1 0 JEAFHN COc1cc(-c2nc3ccc(N4CCN(C)CC4)nc3[nH]2)c(OC)c2nc(COC(C)=O)n(C)c21 ZINC000018180426 563014565 /nfs/dbraw/zinc/01/45/65/563014565.db2.gz BKDOSMQFNDTFQK-UHFFFAOYSA-N 0 3 479.541 2.344 1 0 JEAFHN O=C(OCc1ccccc1)N1CCNCCNCCN(C(=O)OCc2ccccc2)CCNCC1 ZINC000019362259 563014869 /nfs/dbraw/zinc/01/48/69/563014869.db2.gz VHURGJDXQYGKNG-UHFFFAOYSA-N 0 3 483.613 2.046 1 0 JEAFHN N[C@H](Cc1ccc(O)cc1)C(=O)NCCCCCCCCNC(=O)[C@@H](N)Cc1ccc(O)cc1 ZINC000026960668 563038125 /nfs/dbraw/zinc/03/81/25/563038125.db2.gz GVQANTPXHISKAG-PSWAGMNNSA-N 0 3 470.614 2.111 1 0 JEAFHN C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)CCNC[C@H](O)COc2cccc3[nH]ccc32)cc1 ZINC000027105346 563040292 /nfs/dbraw/zinc/04/02/92/563040292.db2.gz RIPLDNAJHPDOSO-APWZRJJASA-N 0 3 463.538 2.386 1 0 JEAFHN CCNC(=O)[C@H](CCc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N ZINC000027853285 563051939 /nfs/dbraw/zinc/05/19/39/563051939.db2.gz OQKXMXZVLQMOGV-XZOQPEGZSA-N 0 3 477.609 2.186 1 0 JEAFHN 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481.601 2.364 1 0 JEAFHN CN(C)CCOc1ccc([C@H]2CN(c3nc(-c4ccncc4F)cc(=O)n3C)CCO2)cc1 ZINC000035820896 563120455 /nfs/dbraw/zinc/12/04/55/563120455.db2.gz PPJYGEMHAMYMKM-JOCHJYFZSA-N 0 3 453.518 2.500 1 0 JEAFHN O=c1[nH]c(=O)c2cccc(OC[C@@H](O)CN3CCC4(Cc5cc(Cl)ccc5O4)CC3)c2[nH]1 ZINC000036410900 563129909 /nfs/dbraw/zinc/12/99/09/563129909.db2.gz QJGYBDAZSZAQSY-INIZCTEOSA-N 0 3 457.914 2.079 1 0 JEAFHN COCCOc1ccc2c(c1)CCN(CCn1ncc3c4nc(-c5ccco5)nn4c(N)nc31)CC2 ZINC000038461711 563134656 /nfs/dbraw/zinc/13/46/56/563134656.db2.gz ZVMSMWQJEBVKMH-UHFFFAOYSA-N 0 3 488.552 2.442 1 0 JEAFHN CNC(=O)Nc1ccc(-c2nc3c(cnn3C3CCN(C)CC3)c(N3CCOCC3)n2)cc1 ZINC000043013165 563164247 /nfs/dbraw/zinc/16/42/47/563164247.db2.gz GFDHDIYLLBVZPF-UHFFFAOYSA-N 0 3 450.547 2.348 1 0 JEAFHN CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@@H]1C(=O)NC(c1ccccc1)c1ccccc1 ZINC000059201493 563208904 /nfs/dbraw/zinc/20/89/04/563208904.db2.gz WKJJKOCFFPMSNU-BWAGFHJFSA-N 0 3 450.583 2.371 3 0 JEAFHN 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NC(=[NH2+])c1cccc(CN2CC[C@H]([N-]S(=O)(=O)c3cc4c(ccnc4Cl)s3)C2=O)c1 ZINC000026657037 563032510 /nfs/dbraw/zinc/03/25/10/563032510.db2.gz FUPVQKDKIXJWIU-AWEZNQCLSA-N 0 3 463.972 2.313 1 0 JEAFHN CCC(=O)Nc1ccc(OC[C@H](O)CNCCNC(=O)Cc2ccccc2)c(Br)c1 ZINC000027181745 563040765 /nfs/dbraw/zinc/04/07/65/563040765.db2.gz DAMXUWZULKELII-GOSISDBHSA-N 0 3 478.387 2.486 1 0 JEAFHN CC[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCCC1 ZINC000027423996 563043833 /nfs/dbraw/zinc/04/38/33/563043833.db2.gz XRVFWDDJBBPNJM-FCHUYYIVSA-N 0 3 488.629 2.394 1 0 JEAFHN COc1ccc(S(=O)(=O)N2CCc3cc(I)ccc32)cc1N1CCNCC1 ZINC000027649031 563048544 /nfs/dbraw/zinc/04/85/44/563048544.db2.gz ASMBQCAYRRHYLW-UHFFFAOYSA-N 0 3 499.374 2.461 1 0 JEAFHN CCOC(=O)C1=C(COCCNCC(=O)NC)NC(C)=C(C(=O)OC)[C@@H]1c1ccccc1Cl ZINC000027654756 563049077 /nfs/dbraw/zinc/04/90/77/563049077.db2.gz YIYYOMLTQOCIAW-SSRRSSPNSA-N 0 3 479.961 2.484 1 0 JEAFHN CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)c1ccccc1C[C@H]2O ZINC000027723674 563050354 /nfs/dbraw/zinc/05/03/54/563050354.db2.gz KERBBXIJUUJPDJ-DNQXCXABSA-N 0 3 474.605 2.410 1 0 JEAFHN CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@](C)(Cc1c[nH]c2ccccc12)NC=O ZINC000028218702 563057781 /nfs/dbraw/zinc/05/77/81/563057781.db2.gz QKCQRSOUTAZQSX-YIXXDRMTSA-N 0 3 488.592 2.235 1 0 JEAFHN N[C@@H](Cn1c(=O)n(Cc2c(F)cccc2F)c(=O)n(-c2ccccc2F)c1=O)c1ccccc1 ZINC000028342423 563060547 /nfs/dbraw/zinc/06/05/47/563060547.db2.gz MWAZFHKPZKCATC-FQEVSTJZSA-N 0 3 468.435 2.327 1 0 JEAFHN CN(C)CCOC(=S)NC[C@H]1CN(c2ccc(-n3nnc4ccccc43)c(F)c2)C(=O)O1 ZINC000028524624 563067215 /nfs/dbraw/zinc/06/72/15/563067215.db2.gz XMYHIYNTUSZEBL-HNNXBMFYSA-N 0 3 458.519 2.338 1 0 JEAFHN Cc1ccc(O)c(Cn2c3cccc(C)c3nc2NC2CCN(CCCS(N)(=O)=O)CC2)n1 ZINC000028710358 563076113 /nfs/dbraw/zinc/07/61/13/563076113.db2.gz ZOZLDFWBMGPRCT-UHFFFAOYSA-N 0 3 472.615 2.357 1 0 JEAFHN COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC[C@@H](O)CN(CCO)CCO ZINC000029559026 563106915 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COc1ccc2ncc(F)c([C@H](O)CN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000045167157 563173026 /nfs/dbraw/zinc/17/30/26/563173026.db2.gz CQPXRVSXLDUGTO-OAQYLSRUSA-N 0 3 481.528 2.396 1 0 JEAFHN CCOc1ccc(Cc2cc([C@@H]3O[C@@H](OCCN(C)C)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1 ZINC000045255279 563182619 /nfs/dbraw/zinc/18/26/19/563182619.db2.gz AKPQPDAOEGXSIR-URYYLNOGSA-N 0 3 465.974 2.388 1 0 JEAFHN CS(=O)(=O)Nc1ccc2c(c1)[C@@H](O)CC1(CCN(CCc3ccc4nonc4c3)CC1)O2 ZINC000049888565 563204681 /nfs/dbraw/zinc/20/46/81/563204681.db2.gz BUAUGEOGNZHEGX-FQEVSTJZSA-N 0 3 458.540 2.488 1 0 JEAFHN COc1cccc(CN2C(=O)N[C@](C)(C3CCN(Cc4cnn(C)c4C)CC3)C2=O)c1OC ZINC000011871155 562957900 /nfs/dbraw/zinc/95/79/00/562957900.db2.gz IZYCBZGBRWFOJM-XMMPIXPASA-N 0 3 455.559 2.468 1 0 JEAFHN N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NC[C@H]1CCc2[nH]ncc2C1 ZINC000013488032 562968075 /nfs/dbraw/zinc/96/80/75/562968075.db2.gz PNWAKRHNXBWAAE-QMIHWGKISA-N 0 3 464.397 2.499 1 0 JEAFHN 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CCOC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N ZINC000027861987 563052190 /nfs/dbraw/zinc/05/21/90/563052190.db2.gz GUYJHQLZHPGAGE-FGZHOGPDSA-N 0 3 464.566 2.223 1 0 JEAFHN CCN(CC)CCN(C(=O)CNC(=O)CN)c1ccc(Cl)cc1C(=O)c1ccccc1F ZINC000027866927 563052430 /nfs/dbraw/zinc/05/24/30/563052430.db2.gz XMZZFFBWALTATM-UHFFFAOYSA-N 0 3 462.953 2.460 1 0 JEAFHN COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1 ZINC000028117093 563056629 /nfs/dbraw/zinc/05/66/29/563056629.db2.gz LRAJWEMYNFIFGY-QFIPXVFZSA-N 0 3 480.471 2.196 1 0 JEAFHN COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCN4CCCC[C@@H]4C)ccc3c2=O)cc1 ZINC000028642240 563072844 /nfs/dbraw/zinc/07/28/44/563072844.db2.gz HMBTUXKVBIIHRE-KRWDZBQOSA-N 0 3 450.539 2.351 1 0 JEAFHN CN1CCN(CCCCC(=O)N2CCN(CC(=O)Nc3cccc(C(F)(F)F)c3)CC2)CC1 ZINC000028646733 563073469 /nfs/dbraw/zinc/07/34/69/563073469.db2.gz QKAKPDHSFATUAL-UHFFFAOYSA-N 0 3 469.552 2.206 1 0 JEAFHN CCNC(=O)[C@@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000028952302 563087456 /nfs/dbraw/zinc/08/74/56/563087456.db2.gz JQTQSHYGYDYRLA-HXUWFJFHSA-N 0 3 478.515 2.463 1 0 JEAFHN CCNC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000028952315 563087471 /nfs/dbraw/zinc/08/74/71/563087471.db2.gz JQTQSHYGYDYRLA-FQEVSTJZSA-N 0 3 478.515 2.463 1 0 JEAFHN N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1[C@H](O)C1CC1)Cc1cc(F)c(F)cc1F ZINC000028959017 563088722 /nfs/dbraw/zinc/08/87/22/563088722.db2.gz PWBSQBGRKYZZLO-ZTFRIQLXSA-N 0 3 477.409 2.329 1 0 JEAFHN N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cn1ccnc1)Cc1cc(F)c(F)cc1F ZINC000028959123 563088750 /nfs/dbraw/zinc/08/87/50/563088750.db2.gz CKIFCELIDODOGV-MLGOLLRUSA-N 0 3 487.408 2.454 1 0 JEAFHN CC(C)C[C@H](NC(=O)c1cccc(S(C)(=O)=O)c1)[C@H](O)CN[C@@H](C)C(=O)NC1CCCCC1 ZINC000029127695 563095881 /nfs/dbraw/zinc/09/58/81/563095881.db2.gz BQDWRPGXODFDQQ-BULFRSBZSA-N 0 3 481.659 2.023 1 0 JEAFHN COc1ccc(CCN(C)C[C@H](O)CN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC ZINC000029314210 563099904 /nfs/dbraw/zinc/09/99/04/563099904.db2.gz DCEGTIOLLGWSBO-NRFANRHFSA-N 0 3 472.582 2.184 1 0 JEAFHN COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)OC2 ZINC000034843801 563116823 /nfs/dbraw/zinc/11/68/23/563116823.db2.gz OMHYWQXDTNWHST-UHFFFAOYSA-N 0 3 467.526 2.132 1 0 JEAFHN COc1ccc2nccc(N3CC[C@H](NCCNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000038240765 563133491 /nfs/dbraw/zinc/13/34/91/563133491.db2.gz OOOOIBUVJIMLGI-INIZCTEOSA-N 0 3 465.583 2.036 1 0 JEAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccccc3)[C@H]21)C(C)(C)C ZINC000040863050 563150499 /nfs/dbraw/zinc/15/04/99/563150499.db2.gz DBXXUGWDADCOGA-YZUZWNONSA-N 0 3 457.619 2.351 1 0 JEAFHN CS(=O)(=O)Nc1ccc2c(c1)[C@H](O)CC1(CCN(CCc3ccc4nonc4c3)CC1)O2 ZINC000049888564 563204633 /nfs/dbraw/zinc/20/46/33/563204633.db2.gz BUAUGEOGNZHEGX-HXUWFJFHSA-N 0 3 458.540 2.488 1 0 JEAFHN COc1ccc([C@H]2N[C@]3(CCCN(Cc4ccc(F)cc4)C3=O)[C@H]3C(=O)N(C)C(=O)[C@@H]23)cc1 ZINC000061921217 563211013 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JEAFHN N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@H]1Cn1cccn1)Cc1cc(F)c(F)cc1F ZINC000028959161 563088755 /nfs/dbraw/zinc/08/87/55/563088755.db2.gz ASFYIXILCUZSMU-MLGOLLRUSA-N 0 3 487.408 2.454 1 0 JEAFHN CCCCN1C[C@@H](C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(N(C)C)c2)NC1=O ZINC000029049516 563092874 /nfs/dbraw/zinc/09/28/74/563092874.db2.gz OMCXZIAFOUYSHW-CCDWMCETSA-N 0 3 481.641 2.125 1 0 JEAFHN COc1ccc2nccc(N3CC[C@@H](SCCNCc4ccc5c(n4)NC(=O)CO5)C3)c2n1 ZINC000045323328 563188746 /nfs/dbraw/zinc/18/87/46/563188746.db2.gz ATCNPKSZRNXFKY-MRXNPFEDSA-N 0 3 466.567 2.466 1 0 JEAFHN COc1ccc(-c2cc3c(=O)n(CC(=O)NC4CCN(Cc5ccccc5)CC4)ncn3n2)cc1 ZINC000002960615 562926463 /nfs/dbraw/zinc/92/64/63/562926463.db2.gz WETFFGUZGUZRAJ-UHFFFAOYSA-N 0 3 472.549 2.347 3 0 JEAFHN C[C@@H]1CCCCN1CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000008662087 562948745 /nfs/dbraw/zinc/94/87/45/562948745.db2.gz UGRNKHMKAVNUGH-QGZVFWFLSA-N 0 3 460.600 2.307 1 0 JEAFHN N[C@H](Cc1ccc(O)cc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1 ZINC000013444811 562963960 /nfs/dbraw/zinc/96/39/60/562963960.db2.gz USVPOSBOAJRHOO-XMMPIXPASA-N 0 3 451.567 2.468 1 0 JEAFHN COc1cc([C@@H]2c3cc4c(cc3[C@@H](NCCCO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013473831 562966449 /nfs/dbraw/zinc/96/64/49/562966449.db2.gz KHCGLFBFKZFADQ-QWIYEXKTSA-N 0 3 457.479 2.086 1 0 JEAFHN O=c1[nH]c2c(s1)c(CC[NH2+]CCCS(=O)(=O)CCNCCOc1ccccc1)ccc2[O-] ZINC000013524277 562971249 /nfs/dbraw/zinc/97/12/49/562971249.db2.gz PFGPVCRZAKCLPD-UHFFFAOYSA-N 0 3 479.624 2.313 1 0 JEAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(C[S@@](=O)c3ccccc32)CC1 ZINC000013687624 562984585 /nfs/dbraw/zinc/98/45/85/562984585.db2.gz WOUGJKDMKNEXFC-IFXFPORBSA-N 0 3 483.634 2.107 1 0 JEAFHN COc1ccc2nccc(N3CCCN(CCNCc4ccc5c(n4)NC(=O)CS5)CC3)c2n1 ZINC000022878398 563017413 /nfs/dbraw/zinc/01/74/13/563017413.db2.gz NZBZHXQYWAUQHJ-UHFFFAOYSA-N 0 3 479.610 2.380 1 0 JEAFHN Nc1ccc(OC[C@@H](O)C[NH2+]CCc2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)cn1 ZINC000026189716 563024291 /nfs/dbraw/zinc/02/42/91/563024291.db2.gz UMRMQEWJURCGSN-IBGZPJMESA-N 0 3 460.531 2.176 1 0 JEAFHN COc1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)COc3cccnc3)cc2)cc1 ZINC000026255731 563024568 /nfs/dbraw/zinc/02/45/68/563024568.db2.gz LWLTZYDRRSELFO-FQEVSTJZSA-N 0 3 457.552 2.463 1 0 JEAFHN CC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCN1CCCC1 ZINC000027423991 563043859 /nfs/dbraw/zinc/04/38/59/563043859.db2.gz XRVFWDDJBBPNJM-FGZHOGPDSA-N 0 3 488.629 2.394 1 0 JEAFHN CCOC(=O)C1=C(COCCNCC(=O)NC)NC(C)=C(C(=O)OC)[C@H]1c1ccccc1Cl ZINC000027654760 563049050 /nfs/dbraw/zinc/04/90/50/563049050.db2.gz YIYYOMLTQOCIAW-VLMSHNLISA-N 0 3 479.961 2.484 1 0 JEAFHN Cn1cnc2c1c(=O)n(CCCN1CCN(CCCSc3ccc(Cl)cc3)CC1)c(=O)n2C ZINC000027727478 563050589 /nfs/dbraw/zinc/05/05/89/563050589.db2.gz FTRPQYIOSZBBJN-UHFFFAOYSA-N 0 3 491.061 2.277 1 0 JEAFHN COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3F)c2=O)c1 ZINC000028114407 563056595 /nfs/dbraw/zinc/05/65/95/563056595.db2.gz KULMYCAITDPIAN-QFIPXVFZSA-N 0 3 498.461 2.335 1 0 JEAFHN COc1ccc(Cn2c(=O)[nH]c3cc(C(=O)NCCN4CCCC[C@H]4C)ccc3c2=O)cc1 ZINC000028642242 563072881 /nfs/dbraw/zinc/07/28/81/563072881.db2.gz HMBTUXKVBIIHRE-QGZVFWFLSA-N 0 3 450.539 2.351 1 0 JEAFHN Cc1ccc(CNC[C@H](NC(=O)CNC(=O)c2cccc(C(F)(F)F)c2)C(=O)N(C)C)c(C)c1 ZINC000028952337 563087474 /nfs/dbraw/zinc/08/74/74/563087474.db2.gz UAHNSQXDPXCBOR-FQEVSTJZSA-N 0 3 478.515 2.415 1 0 JEAFHN O=C(COc1ccc(OCCNC[C@@H](O)COc2ccccc2)cc1)NCC1=CCC=CO1 ZINC000029464504 563104050 /nfs/dbraw/zinc/10/40/50/563104050.db2.gz IHRKJQMVYJBJSM-HXUWFJFHSA-N 0 3 454.523 2.408 1 0 JEAFHN COc1cc([C@H]2c3cc4c(cc3[C@@H](NCCN(C)C)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000031851266 563108604 /nfs/dbraw/zinc/10/86/04/563108604.db2.gz PGHGGOHEWBODPG-YMPRXVIZSA-N 0 3 470.522 2.265 1 0 JEAFHN COc1ccc2ncc(F)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1 ZINC000038433141 563134588 /nfs/dbraw/zinc/13/45/88/563134588.db2.gz IHRMEFNNKFVCAH-UHFFFAOYSA-N 0 3 466.517 2.300 1 0 JEAFHN COC(=O)Cc1ccc(OC(=O)[C@@H]2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1 ZINC000040863520 563150573 /nfs/dbraw/zinc/15/05/73/563150573.db2.gz UKFJFMHJVKALOQ-QRWLVFNGSA-N 0 3 477.439 2.272 1 0 JEAFHN CN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1 ZINC000040952465 563159943 /nfs/dbraw/zinc/15/99/43/563159943.db2.gz MLLSBDSNNSENKU-UHFFFAOYSA-N 0 3 488.636 2.395 1 0 JEAFHN COCCN([C@@H](C)C(=O)N[C@@H](CN1CCCC1)c1ccccc1)S(=O)(=O)c1c(C)noc1C ZINC000045303077 563187089 /nfs/dbraw/zinc/18/70/89/563187089.db2.gz METZHZQTQLLHOI-RXVVDRJESA-N 0 3 478.615 2.270 1 0 JEAFHN NC(=[NH2+])c1ccc(F)c(CN2CC[C@H]([N-]S(=O)(=O)c3ccc(-c4cccnc4)s3)C2=O)c1 ZINC000013800341 562994034 /nfs/dbraw/zinc/99/40/34/562994034.db2.gz BVWKXDHOFZQTMX-KRWDZBQOSA-N 0 3 473.555 2.313 1 0 JEAFHN CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)c1ccccc1C[C@@H]2O ZINC000027723667 563050383 /nfs/dbraw/zinc/05/03/83/563050383.db2.gz KERBBXIJUUJPDJ-RPWUZVMVSA-N 0 3 474.605 2.410 1 0 JEAFHN COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)c3ccccc3F)c2=O)c1 ZINC000028114401 563056556 /nfs/dbraw/zinc/05/65/56/563056556.db2.gz KULMYCAITDPIAN-JOCHJYFZSA-N 0 3 498.461 2.335 1 0 JEAFHN COC(=O)Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@@H](N)Cc2ccccc2F)cc1 ZINC000028373365 563062476 /nfs/dbraw/zinc/06/24/76/563062476.db2.gz ZQHMKVACPFIREI-UNMCSNQZSA-N 0 3 455.530 2.109 1 0 JEAFHN C[C@@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NC5CCN(C)CC5)cs4)cc3n21 ZINC000029127967 563096000 /nfs/dbraw/zinc/09/60/00/563096000.db2.gz DZCMVCGUUJNMQE-CYBMUJFWSA-N 0 3 466.567 2.479 1 0 JEAFHN Cc1cc(N2C(=N)NC(=N)NC2(C)C)ccc1CCc1ccc(N2C(=N)NC(=N)NC2(C)C)cc1C ZINC000029462772 563103962 /nfs/dbraw/zinc/10/39/62/563103962.db2.gz CPAOQKHJZRVIPR-UHFFFAOYSA-N 0 3 488.644 2.460 1 0 JEAFHN COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1cc(CNC(=O)[C@H](C)N)ccn1 ZINC000040404290 563139922 /nfs/dbraw/zinc/13/99/22/563139922.db2.gz TYGBDUYCHNTTOS-ZDUSSCGKSA-N 0 3 476.459 2.188 1 0 JEAFHN N[C@@H](CC(=O)N1CCCN(C(=O)c2ccc3c(c2)OCO3)CC1)Cc1cc(F)c(F)cc1F ZINC000040936670 563158010 /nfs/dbraw/zinc/15/80/10/563158010.db2.gz KYIGTMBMAZAEFG-MRXNPFEDSA-N 0 3 463.456 2.467 1 0 JEAFHN COc1ccc2ncc(F)c(CCN3C[C@@H](CNCc4ccc5c(c4)OCCO5)[C@H](O)C3)c2n1 ZINC000045168720 563173813 /nfs/dbraw/zinc/17/38/13/563173813.db2.gz KTETZVGDWLNMRZ-DYESRHJHSA-N 0 3 468.529 2.174 1 0 JEAFHN NC(=[NH2+])c1cccc(CN2CC[C@H]([N-]S(=O)(=O)c3ccc(-c4ccccn4)s3)C2=O)c1 ZINC000003827110 562929402 /nfs/dbraw/zinc/92/94/02/562929402.db2.gz YYBTWQPBNZCADF-KRWDZBQOSA-N 0 3 455.565 2.174 1 0 JEAFHN COc1ccc(-c2nc3cnc(N4CCNCC4)nc3n(Cc3cccc(OC)c3)c2=O)cc1 ZINC000004238371 562932907 /nfs/dbraw/zinc/93/29/07/562932907.db2.gz FSZXGAJMNDZPGZ-UHFFFAOYSA-N 0 3 458.522 2.329 1 0 JEAFHN COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc(C(=N)N)s4)C3=O)cc2c1 ZINC000013800297 562993887 /nfs/dbraw/zinc/99/38/87/562993887.db2.gz HKCOOJZUUOHZDF-SFHVURJKSA-N 0 3 458.565 2.273 1 0 JEAFHN COCCn1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000022799179 563017208 /nfs/dbraw/zinc/01/72/08/563017208.db2.gz WOMCUJJWBJLAFP-QHCPKHFHSA-N 0 3 481.601 2.209 3 0 JEAFHN CC(C)(COc1ccc(-n2ccnc2)cc1)NC[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1 ZINC000026024930 563022046 /nfs/dbraw/zinc/02/20/46/563022046.db2.gz DFMWOTVQIINEOY-HXUWFJFHSA-N 0 3 474.583 2.431 1 0 JEAFHN COCCc1ccc(OC[C@@H](O)CNCCC(=O)Nc2ccc(C3=NNC(=O)C[C@H]3C)cc2)cc1 ZINC000027104772 563040171 /nfs/dbraw/zinc/04/01/71/563040171.db2.gz CJECYODSXWTYSY-GCJKJVERSA-N 0 3 482.581 2.094 1 0 JEAFHN Cn1c2ncn(CCCN3CCN(CCCCSc4ccccc4)CC3)c2c(=O)n(C)c1=O ZINC000027737396 563050969 /nfs/dbraw/zinc/05/09/69/563050969.db2.gz YSWYIWLMPSRCQB-UHFFFAOYSA-N 0 3 470.643 2.014 1 0 JEAFHN CC(C)(N)C(=O)N[C@](C)(Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC=O ZINC000028219550 563057796 /nfs/dbraw/zinc/05/77/96/563057796.db2.gz ZSXRNSAPWBJGEZ-YIXXDRMTSA-N 0 3 488.592 2.235 1 0 JEAFHN O=C(NCC1CCN(CCCS(=O)(=O)N2CCCCC2)CC1)c1cccc2c1OCCO2 ZINC000028330637 563059517 /nfs/dbraw/zinc/05/95/17/563059517.db2.gz SXRARDLPHIFAOO-UHFFFAOYSA-N 0 3 465.616 2.105 1 0 JEAFHN CN(C(=O)[C@H]1CCc2cc(NS(C)(=O)=O)ccc2O1)[C@H](CN1CC[C@H](O)C1)c1ccccc1 ZINC000028530454 563068805 /nfs/dbraw/zinc/06/88/05/563068805.db2.gz YBAZUMJZTZPERU-QZNHQXDQSA-N 0 3 473.595 2.018 1 0 JEAFHN CCCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000028652748 563074070 /nfs/dbraw/zinc/07/40/70/563074070.db2.gz CTEWZVKBSGFDET-UHFFFAOYSA-N 0 3 489.020 2.478 1 0 JEAFHN CNC(=O)[C@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000028952335 563087468 /nfs/dbraw/zinc/08/74/68/563087468.db2.gz SGFNALWKISCJLN-IBGZPJMESA-N 0 3 464.488 2.073 1 0 JEAFHN CN(C)C(=O)C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F ZINC000028967874 563089560 /nfs/dbraw/zinc/08/95/60/563089560.db2.gz LHEYUZBDQIKKNB-IAQYHMDHSA-N 0 3 492.424 2.036 1 0 JEAFHN C[C@H]1CNC(=O)c2cc3ccc(C(=O)Nc4nc(C(=O)NC5CCN(C)CC5)cs4)cc3n21 ZINC000029127968 563095932 /nfs/dbraw/zinc/09/59/32/563095932.db2.gz DZCMVCGUUJNMQE-ZDUSSCGKSA-N 0 3 466.567 2.479 1 0 JEAFHN COc1ccc2nccc(N3CC[C@@H](NCCNCc4ccc5c(n4)NC(=O)CS5)C3)c2n1 ZINC000038240766 563133464 /nfs/dbraw/zinc/13/34/64/563133464.db2.gz OOOOIBUVJIMLGI-MRXNPFEDSA-N 0 3 465.583 2.036 1 0 JEAFHN CN1CCC(N2CCN(C(=O)CCNC(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)CC1 ZINC000040422684 563141976 /nfs/dbraw/zinc/14/19/76/563141976.db2.gz CCDPIPBMPBOSKQ-UHFFFAOYSA-N 0 3 488.636 2.443 1 0 JEAFHN N[C@@H](CC(=O)N1N=CC[C@H]1C(=O)NCc1nc2ccccc2[nH]1)Cc1cc(F)c(F)cc1F ZINC000040867080 563151306 /nfs/dbraw/zinc/15/13/06/563151306.db2.gz IAALQTKIKOMZPX-YJYMSZOUSA-N 0 3 458.444 2.143 1 0 JEAFHN C[C@H](N)C(=O)NCc1ccc(-n2nc(C(F)(F)F)cc2C(=O)NCc2ccccn2)s1 ZINC000040914489 563155171 /nfs/dbraw/zinc/15/51/71/563155171.db2.gz IPSHVCFQVNADNZ-NSHDSACASA-N 0 3 452.462 2.241 1 0 JEAFHN COc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1 ZINC000045167159 563173061 /nfs/dbraw/zinc/17/30/61/563173061.db2.gz CQPXRVSXLDUGTO-NRFANRHFSA-N 0 3 481.528 2.396 1 0 JEAFHN CC(=O)N1CC(c2noc([C@@H]3CCCN3C(=O)C[C@H](N)Cc3cc(F)c(F)cc3F)n2)C1 ZINC000045253154 563182052 /nfs/dbraw/zinc/18/20/52/563182052.db2.gz KNOTZXIQSRQETG-KDOFPFPSSA-N 0 3 451.449 2.056 1 0 JEAFHN COc1ccc2ncc(F)c(CCN3C[C@@H](CNCc4ccc5c(n4)NC(=O)CS5)[C@H](O)C3)c2c1 ZINC000045303209 563187178 /nfs/dbraw/zinc/18/71/78/563187178.db2.gz VFGMTFXNQGKJBI-IVZQSRNASA-N 0 3 497.596 2.447 1 0 JEAFHN Cc1nc2nc(C(=O)N3CCN(S(C)(=O)=O)CC3)cn2c(-c2ccc(Cl)cc2Cl)c1CN ZINC000058582046 563207793 /nfs/dbraw/zinc/20/77/93/563207793.db2.gz QZDNMCJSIHSMDY-UHFFFAOYSA-N 0 3 497.408 2.188 1 0 JEAFHN COc1cccc2c1CC[C@H]1CN(CCn3c(=O)[nH]c4cc(OC)c(OC)cc4c3=O)C[C@@H]21 ZINC000001485615 562920177 /nfs/dbraw/zinc/92/01/77/562920177.db2.gz IATJRNATRBECGI-HNAYVOBHSA-N 0 3 451.523 2.377 1 0 JEAFHN NC(=[NH2+])NCCCCCNC(=O)Cc1c(F)ccc([N-]S(=O)(=O)Cc2ccccc2)c1F ZINC000013527410 562971751 /nfs/dbraw/zinc/97/17/51/562971751.db2.gz LAMLVANAQCOTGS-UHFFFAOYSA-N 0 3 467.542 2.219 1 0 JEAFHN CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(C)CC1)CCCC3)C(=O)N2 ZINC000022932321 563018565 /nfs/dbraw/zinc/01/85/65/563018565.db2.gz DHSWXTYFLRUXKS-XLNRJJMWSA-N 0 3 497.665 2.474 1 0 JEAFHN O=C1[C@@H]([N-]S(=O)(=O)c2cc3ccc(Cl)nc3s2)CCN1CCNc1cc[nH+]cc1 ZINC000025984654 563021094 /nfs/dbraw/zinc/02/10/94/563021094.db2.gz PJQSNWWQURQVHA-AWEZNQCLSA-N 0 3 451.961 2.336 1 0 JEAFHN NC(=[NH2+])c1cccc(CN2CC[C@H]([N-]S(=O)(=O)c3cc4ccc(Cl)nc4s3)C2=O)c1 ZINC000026656040 563032377 /nfs/dbraw/zinc/03/23/77/563032377.db2.gz CJDKAQIZZDHRSP-AWEZNQCLSA-N 0 3 463.972 2.313 1 0 JEAFHN CC(C)(N)C(=O)N[C@H](COCc1ccccc1)C(=O)N1CCC2(C[C@H](O)c3ccccc32)CC1 ZINC000027724063 563050381 /nfs/dbraw/zinc/05/03/81/563050381.db2.gz XPUUSHNCNMQACG-PKTZIBPZSA-N 0 3 465.594 2.423 1 0 JEAFHN O=C(CNS(=O)(=O)c1ccc(Cl)cc1)N[C@H](CCNc1ccncc1)C(=O)N1CCCCC1 ZINC000028261218 563059403 /nfs/dbraw/zinc/05/94/03/563059403.db2.gz PQHFRDIOWWBJIP-HXUWFJFHSA-N 0 3 494.017 2.013 1 0 JEAFHN COC(=O)[C@@H](CNCc1ccc(C)cc1C)NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1 ZINC000028952294 563087458 /nfs/dbraw/zinc/08/74/58/563087458.db2.gz VFBXQEUUDUQOBO-LJQANCHMSA-N 0 3 465.472 2.500 1 0 JEAFHN N[C@@H](CC(=O)N1CCn2nc(C(F)(F)F)nc2[C@@H]1[C@@H](O)C1CC1)Cc1cc(F)c(F)cc1F ZINC000028959009 563088661 /nfs/dbraw/zinc/08/86/61/563088661.db2.gz PWBSQBGRKYZZLO-NVGVWMPQSA-N 0 3 477.409 2.329 1 0 JEAFHN COc1ccc2nccc([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1 ZINC000038470633 563134683 /nfs/dbraw/zinc/13/46/83/563134683.db2.gz PITSXODQFZPJCK-FQEVSTJZSA-N 0 3 451.527 2.092 1 0 JEAFHN CS(=O)(=O)c1cccc(C(=O)NC[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cccc(Cl)c2)c1 ZINC000039279922 563136545 /nfs/dbraw/zinc/13/65/45/563136545.db2.gz QRGBOABBMKYMLG-UXHICEINSA-N 0 3 478.014 2.424 1 0 in-vivo JEAFHN COc1ccccc1CNC(=O)c1cc(C(F)(F)F)nn1-c1nc(CNC(=O)[C@H](C)N)cs1 ZINC000040409200 563140475 /nfs/dbraw/zinc/14/04/75/563140475.db2.gz GWHJKJRCTHJUPO-NSHDSACASA-N 0 3 482.488 2.250 1 0 JEAFHN COC(=O)c1ccc(COC(=O)[C@@H]2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1 ZINC000040845948 563149198 /nfs/dbraw/zinc/14/91/98/563149198.db2.gz NPSZBDMHDJZVGP-UZLBHIALSA-N 0 3 477.439 2.481 1 0 JEAFHN N[C@@H](CC(=O)N1N=CC[C@@H]1C(=O)Nc1ccc(N2CCOCC2)cc1)Cc1cc(F)c(F)cc1F ZINC000040894661 563153722 /nfs/dbraw/zinc/15/37/22/563153722.db2.gz PLQMZGKELMGIBA-OPAMFIHVSA-N 0 3 489.498 2.426 1 0 JEAFHN COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(C4(N(C)CCO)CC4)cc2)CC3)cc1 ZINC000040977580 563162226 /nfs/dbraw/zinc/16/22/26/563162226.db2.gz YOBCCGBQAJRMOE-UHFFFAOYSA-N 0 3 475.549 2.096 1 0 JEAFHN CC(=O)N[C@@H](Cc1cc(F)cc(F)c1)[C@H](O)CN[C@@]1(c2cccc(-n3cccn3)c2)CCOC1 ZINC000045283973 563183539 /nfs/dbraw/zinc/18/35/39/563183539.db2.gz UETRWAZKCGRCEM-GVAUOCQISA-N 0 3 470.520 2.464 1 0 JEAFHN CN(C(=O)[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)OCCO3)c2ccccc21)C1CCN(C)CC1 ZINC000049036947 563199062 /nfs/dbraw/zinc/19/90/62/563199062.db2.gz SWMSBVBSLRZXPX-HXUWFJFHSA-N 0 3 471.579 2.303 1 0 JEAFHN NC(=[NH2+])c1cccc(CN2CC[C@H]([N-]S(=O)(=O)c3ccc(-c4ccncc4)s3)C2=O)c1 ZINC000003828592 562929476 /nfs/dbraw/zinc/92/94/76/562929476.db2.gz UOAUNXSBPSBSQS-KRWDZBQOSA-N 0 3 455.565 2.174 1 0 JEAFHN C[C@H]1CCCCN1CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc21 ZINC000008662088 562948729 /nfs/dbraw/zinc/94/87/29/562948729.db2.gz UGRNKHMKAVNUGH-KRWDZBQOSA-N 0 3 460.600 2.307 1 0 JEAFHN C[C@@H]1CCCCN1CCNC(=O)[C@@H]1CCCN(S(=O)(=O)c2cccc3nsnc32)C1 ZINC000009838311 562956940 /nfs/dbraw/zinc/95/69/40/562956940.db2.gz RCLQOLQTBKQAPR-HZPDHXFCSA-N 0 3 451.618 2.083 3 0 JEAFHN COc1cc([C@@H]2c3cc4c(cc3[C@@H](N[C@H](C)CO)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1O ZINC000013473805 562966379 /nfs/dbraw/zinc/96/63/79/562966379.db2.gz YXVXZKZCRFVQOJ-DXKAIYLCSA-N 0 3 457.479 2.084 1 0 JEAFHN COCCn1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)N1CCN(C2CCCCC2)CC1 ZINC000022799172 563017212 /nfs/dbraw/zinc/01/72/12/563017212.db2.gz WOMCUJJWBJLAFP-HSZRJFAPSA-N 0 3 481.601 2.209 3 0 JEAFHN CN(C(=O)Cc1ccccc1N(S(C)(=O)=O)S(C)(=O)=O)[C@H](CN1CCCC1)c1ccccc1 ZINC000026568815 563029829 /nfs/dbraw/zinc/02/98/29/563029829.db2.gz SSUBKNVHHUYDIV-JOCHJYFZSA-N 0 3 493.651 2.250 1 0 JEAFHN CNC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(CC[NH2+]C[C@H](O)c3cccnc3)cc2)cc1 ZINC000026836793 563036645 /nfs/dbraw/zinc/03/66/45/563036645.db2.gz GAOIKELCZZPSSG-QFIPXVFZSA-N 0 3 469.567 2.499 1 0 JEAFHN C[C@H]1CC(=O)NN=C1c1ccc(NC(=O)CCNC[C@H](O)COc2cccc3[nH]ccc32)cc1 ZINC000027105349 563040210 /nfs/dbraw/zinc/04/02/10/563040210.db2.gz RIPLDNAJHPDOSO-LPHOPBHVSA-N 0 3 463.538 2.386 1 0 JEAFHN C[C@@H]1CC(=O)NN=C1c1ccc(NC(=O)CCNC[C@@H](O)COc2cccc3[nH]ccc32)cc1 ZINC000027105339 563040257 /nfs/dbraw/zinc/04/02/57/563040257.db2.gz RIPLDNAJHPDOSO-VQIMIIECSA-N 0 3 463.538 2.386 1 0 JEAFHN COc1ccc(S(=O)(=O)N2CCc3ccc(I)cc32)cc1N1CCNCC1 ZINC000027649036 563048515 /nfs/dbraw/zinc/04/85/15/563048515.db2.gz JZKXKHVOIUMWCS-UHFFFAOYSA-N 0 3 499.374 2.461 1 0 JEAFHN COC(=O)Cc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)C[C@@H](N)Cc2ccccc2F)cc1 ZINC000028390322 563063473 /nfs/dbraw/zinc/06/34/73/563063473.db2.gz FZCVYOKVSXZELZ-FPOVZHCZSA-N 0 3 473.570 2.019 1 0 JEAFHN COc1ccccc1Cn1c(=O)[nH]c2cc(C(=O)NCCN3CCCC[C@@H]3C)ccc2c1=O ZINC000028642063 563072802 /nfs/dbraw/zinc/07/28/02/563072802.db2.gz JZSPMDXPBJZYLT-KRWDZBQOSA-N 0 3 450.539 2.351 1 0 JEAFHN COc1cccc(Cn2c(=O)[nH]c3cc(C(=O)NCCN4CCCC[C@@H]4C)ccc3c2=O)c1 ZINC000028642237 563072888 /nfs/dbraw/zinc/07/28/88/563072888.db2.gz FQHSEOJKUMNMPY-KRWDZBQOSA-N 0 3 450.539 2.351 1 0 JEAFHN CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1CCCCN1CCN(c2cccc(Cl)c2)CC1 ZINC000028652706 563074095 /nfs/dbraw/zinc/07/40/95/563074095.db2.gz VHRSVIKOXXTNHV-UHFFFAOYSA-N 0 3 474.993 2.088 1 0 JEAFHN COc1ccc2nccc(-n3cc4c(n3)CC[C@@H](NCc3ccc5c(n3)NC(=O)CO5)C4)c2n1 ZINC000028817444 563079789 /nfs/dbraw/zinc/07/97/89/563079789.db2.gz JEPFMFLBIXFTTK-OAHLLOKOSA-N 0 3 457.494 2.197 1 0 JEAFHN CN(C)C(=O)C[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F ZINC000028967868 563089556 /nfs/dbraw/zinc/08/95/56/563089556.db2.gz LHEYUZBDQIKKNB-ABAIWWIYSA-N 0 3 492.424 2.036 1 0 JEAFHN COc1ccccc1N1CCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)CC1 ZINC000029225914 563098931 /nfs/dbraw/zinc/09/89/31/563098931.db2.gz BYAQHSTWVOFVBD-OAQYLSRUSA-N 0 3 463.582 2.290 1 0 JEAFHN CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4cccnc43)[C@H]21)C(C)(C)C ZINC000040379699 563137333 /nfs/dbraw/zinc/13/73/33/563137333.db2.gz DBSBFQYSCGHURJ-GHRKFHRNSA-N 0 3 479.625 2.483 1 0 JEAFHN COC(=O)c1ccc(CNC(=O)[C@H]2CC=NN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1 ZINC000040862734 563150421 /nfs/dbraw/zinc/15/04/21/563150421.db2.gz AGRHCCRSRDVESR-OXQOHEQNSA-N 0 3 476.455 2.054 1 0 JEAFHN CO[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(O[C@H]4CCN(C)C4)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O ZINC000045253104 563181995 /nfs/dbraw/zinc/18/19/95/563181995.db2.gz DSIZXWXUMBOCLV-LOPUGNNTSA-N 0 3 463.958 2.140 1 0 JEAFHN