smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCN1CCN(c2ccc(NC(=O)CN3CCN(C(=O)CN4CCOCC4)CC3)cc2)CC1 ZINC000010095285 1070005913 /nfs/dbraw/zinc/00/59/13/1070005913.db2.gz ZXVYNFAMNSHGCW-UHFFFAOYSA-N 0 3 458.607 0.243 20 0 JCADHN CCN1CCN(c2ccc(NC(=O)COC(=O)/C=C/c3cn(C)c(=O)n(C)c3=O)cc2)CC1 ZINC000014897595 1070161995 /nfs/dbraw/zinc/16/19/95/1070161995.db2.gz WFMNYSSNWZOLMF-BJMVGYQFSA-N 0 3 455.515 0.421 20 0 JCADHN CCN1CCN(c2ccc(NC(=O)COC(=O)C3CCN(S(C)(=O)=O)CC3)cc2)CC1 ZINC000014903264 1070162145 /nfs/dbraw/zinc/16/21/45/1070162145.db2.gz GTURCUXTAPQWPW-UHFFFAOYSA-N 0 3 452.577 0.982 20 0 JCADHN CCN(CC(=O)Nc1ccc(N2CCN(CC)CC2)cc1)CC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000015450855 1070170711 /nfs/dbraw/zinc/17/07/11/1070170711.db2.gz QEFVPQJFWUFBKT-LJQANCHMSA-N 0 3 465.620 0.392 20 0 JCADHN CCN(CC(=O)Nc1ccc(N2CCN(CC)CC2)cc1)CC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000015450856 1070170824 /nfs/dbraw/zinc/17/08/24/1070170824.db2.gz QEFVPQJFWUFBKT-IBGZPJMESA-N 0 3 465.620 0.392 20 0 JCADHN COc1cccc([C@@H](CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)N2CCCC2)c1 ZINC000017909245 1069290102 /nfs/dbraw/zinc/29/01/02/1069290102.db2.gz VNTCLSYETNROFO-GOSISDBHSA-N 0 3 454.531 0.786 20 0 JCADHN COc1cccc([C@H](CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)N2CCCC2)c1 ZINC000017909246 1069289930 /nfs/dbraw/zinc/28/99/30/1069289930.db2.gz VNTCLSYETNROFO-SFHVURJKSA-N 0 3 454.531 0.786 20 0 JCADHN COc1ccc([C@@H](CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)N2CCCC2)cc1 ZINC000017911930 1069290127 /nfs/dbraw/zinc/29/01/27/1069290127.db2.gz OPGSNZWJOICFMA-GOSISDBHSA-N 0 3 454.531 0.786 20 0 JCADHN COc1ccc([C@H](CNC(=O)CCn2cnc3c2c(=O)n(C)c(=O)n3C)N2CCCC2)cc1 ZINC000017911931 1069290076 /nfs/dbraw/zinc/29/00/76/1069290076.db2.gz OPGSNZWJOICFMA-SFHVURJKSA-N 0 3 454.531 0.786 20 0 JCADHN CCN1CCN(c2ccc(NC(=O)Cn3c(Cl)nc4c3c(=O)n(C)c(=O)n4C)cc2)CC1 ZINC000018265315 1070219797 /nfs/dbraw/zinc/21/97/97/1070219797.db2.gz CPSXLFVEVYVHMR-UHFFFAOYSA-N 0 3 459.938 0.868 20 0 JCADHN CN1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccc(Cl)cc3)CC1)C2=O ZINC000020631348 1067948393 /nfs/dbraw/zinc/94/83/93/1067948393.db2.gz GURCPMZBAQPMRR-UHFFFAOYSA-N 0 3 455.968 0.620 20 0 JCADHN Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CN2C(=O)NC3(CCN(C)CC3)C2=O)CC1 ZINC000020631476 1067948372 /nfs/dbraw/zinc/94/83/72/1067948372.db2.gz QPXRDWNOENHTTH-UHFFFAOYSA-N 0 3 480.547 0.183 20 0 JCADHN CN1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC1)C2=O ZINC000020631693 1067948733 /nfs/dbraw/zinc/94/87/33/1067948733.db2.gz NAJRYEADFJWBCU-UHFFFAOYSA-N 0 3 489.520 0.985 20 0 JCADHN CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CN3C(=O)NC4(CCN(C)CC4)C3=O)CC2)cc1 ZINC000020632197 1070764299 /nfs/dbraw/zinc/76/42/99/1070764299.db2.gz HXLFRMWRSHNKAZ-UHFFFAOYSA-N 0 3 493.586 0.143 20 0 JCADHN CCCc1ccc(S(=O)(=O)N2CCN(CN3C(=O)NC4(CCN(C)CC4)C3=O)CC2)cc1 ZINC000020632979 1070764356 /nfs/dbraw/zinc/76/43/56/1070764356.db2.gz NLVBADOGWODVQL-UHFFFAOYSA-N 0 3 463.604 0.919 20 0 JCADHN CN1CCC2(CC1)NC(=O)N(CN1CCN(c3cnn(-c4ccccc4)c(=O)c3Cl)CC1)C2=O ZINC000020633091 1070764330 /nfs/dbraw/zinc/76/43/30/1070764330.db2.gz IBRVFJRHCNYCBI-UHFFFAOYSA-N 0 3 485.976 0.982 20 0 JCADHN CN1CCC2(CC1)NC(=O)N(CN1CCN(S(=O)(=O)c3ccccc3Cl)CC1)C2=O ZINC000020633411 1067948756 /nfs/dbraw/zinc/94/87/56/1067948756.db2.gz CZLNDAAJSWJKAT-UHFFFAOYSA-N 0 3 455.968 0.620 20 0 JCADHN CN1CCN(CCCNC(c2cc3ccccc3c(=O)[nH]2)=C2C(=O)N(C)C(=O)N(C)C2=O)CC1 ZINC000022829201 1070294721 /nfs/dbraw/zinc/29/47/21/1070294721.db2.gz GQTQXSAGLPDDEY-UHFFFAOYSA-N 0 3 466.542 0.517 20 0 JCADHN COc1ccc(-c2noc(CN3CCN(CN4C(=O)NC5(CCN(C)CC5)C4=O)CC3)n2)cc1 ZINC000023270416 1070296431 /nfs/dbraw/zinc/29/64/31/1070296431.db2.gz NCIQAUVEXLNQMW-UHFFFAOYSA-N 0 3 469.546 0.837 20 0 JCADHN CCN1CCN(c2ccc(NC(=O)CN3CCN(CC(=O)N4CCOCC4)CC3)cc2)CC1 ZINC000023302946 1070297032 /nfs/dbraw/zinc/29/70/32/1070297032.db2.gz KURPQFISCFEZQS-UHFFFAOYSA-N 0 3 458.607 0.243 20 0 JCADHN COCCN(C(=O)CN1CCCN(Cc2ccccc2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000024244490 1069313723 /nfs/dbraw/zinc/31/37/23/1069313723.db2.gz OIUWFJPWRQQKIK-UHFFFAOYSA-N 0 3 486.617 0.962 20 0 JCADHN NS(=O)(=O)c1ccc(CCNC(=O)CCN2CCC(NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000025050993 1069883641 /nfs/dbraw/zinc/88/36/41/1069883641.db2.gz CEKRLBBMLAEZEN-UHFFFAOYSA-N 0 3 494.639 0.826 20 0 JCADHN COCCNC(=O)C1CCN(CCOc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000025815057 1068073901 /nfs/dbraw/zinc/07/39/01/1068073901.db2.gz KMQRAGGAUDPLIO-UHFFFAOYSA-N 0 3 455.577 0.561 20 0 JCADHN CC(C)(CNC(=O)N1CCN(S(=O)(=O)N2CCOCC2)CC1)N1CCc2ccccc2C1 ZINC000026164076 1069332297 /nfs/dbraw/zinc/33/22/97/1069332297.db2.gz RHJXWHAIQAHOQN-UHFFFAOYSA-N 0 3 465.620 0.728 20 0 JCADHN COCCN(C(=O)CN1CCN(C2CCCC2)CC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ZINC000027118870 1069339169 /nfs/dbraw/zinc/33/91/69/1069339169.db2.gz MYNGDYXAYLTIGG-UHFFFAOYSA-N 0 3 450.584 0.314 20 0 JCADHN NS(=O)(=O)c1ccc(OCCN2CCCN(CCOc3ccc(S(N)(=O)=O)cc3)CC2)cc1 ZINC000027368045 1069729281 /nfs/dbraw/zinc/72/92/81/1069729281.db2.gz URXKALRSCOVYBU-UHFFFAOYSA-N 0 3 498.627 0.447 20 0 JCADHN NC(=O)c1ccc(NC(=O)CCN2CCN(CCC(=O)Nc3ccc(C(N)=O)cc3)CC2)cc1 ZINC000028843612 1067760747 /nfs/dbraw/zinc/76/07/47/1067760747.db2.gz FWECYOCLBZUOFN-UHFFFAOYSA-N 0 3 466.542 0.859 20 0 JCADHN O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1cc(S(=O)(=O)N2CCOCC2)c[nH]1 ZINC000029159465 1069354844 /nfs/dbraw/zinc/35/48/44/1069354844.db2.gz XPPQNHIEQDSMNI-UHFFFAOYSA-N 0 3 475.615 0.973 20 0 JCADHN O=C(Cn1cc(Br)c(=O)[nH]c1=O)NCCCN1CCN(Cc2ccccc2)CC1 ZINC000029159537 1069354653 /nfs/dbraw/zinc/35/46/53/1069354653.db2.gz OEZVNDOUUCZGPI-UHFFFAOYSA-N 0 3 464.364 0.623 20 0 JCADHN Cn1cc(S(=O)(=O)N2CCOCC2)cc1C(=O)NCCCN1CCN(Cc2ccccc2)CC1 ZINC000029160589 1069734167 /nfs/dbraw/zinc/73/41/67/1069734167.db2.gz BBOHBHUCHAMIAJ-UHFFFAOYSA-N 0 3 489.642 0.984 20 0 JCADHN NS(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)NCCCN1CCN(Cc2ccccc2)CC1 ZINC000029161830 1069355182 /nfs/dbraw/zinc/35/51/82/1069355182.db2.gz WPKBQUMDHGLJHX-UHFFFAOYSA-N 0 3 487.582 0.566 20 0 JCADHN O=C(NCCCN1CCN(Cc2ccccc2)CC1)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 ZINC000029163908 1069355404 /nfs/dbraw/zinc/35/54/04/1069355404.db2.gz NZSGDJCFWORAOU-UHFFFAOYSA-N 0 3 499.637 0.745 20 0 JCADHN CCN1CCN(C(=O)[C@@H](C)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)CC1 ZINC000029188233 1069355560 /nfs/dbraw/zinc/35/55/60/1069355560.db2.gz XXTZTYTUVCNVMI-MRXNPFEDSA-N 0 3 451.593 0.537 20 0 JCADHN CCN1CCN(C(=O)[C@H](C)N2CCC(C(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)CC1 ZINC000029188236 1069355269 /nfs/dbraw/zinc/35/52/69/1069355269.db2.gz XXTZTYTUVCNVMI-INIZCTEOSA-N 0 3 451.593 0.537 20 0 JCADHN NS(=O)(=O)c1ccc2c(c1)oc(=O)n2CC(=O)NCC1(N2CCSCC2)CCCC1 ZINC000029369676 1069357894 /nfs/dbraw/zinc/35/78/94/1069357894.db2.gz GAMLNTXUNNIBPR-UHFFFAOYSA-N 0 3 454.574 0.720 20 0 JCADHN O=C(NCC1(N2CCSCC2)CCCC1)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000029370229 1069358341 /nfs/dbraw/zinc/35/83/41/1069358341.db2.gz HACIPNCXKWAQHU-UHFFFAOYSA-N 0 3 466.629 0.899 20 0 JCADHN O=C(NCC1(N2CCSCC2)CCCC1)c1ccc(S(=O)(=O)N2CCNC(=O)C2)cc1 ZINC000029370995 1069358304 /nfs/dbraw/zinc/35/83/04/1069358304.db2.gz DGZPYBASLSEGCX-UHFFFAOYSA-N 0 3 466.629 0.899 20 0 JCADHN CCN1CCN(c2ccc(NC(=O)CCn3cnc4c3c(=O)n(C)c(=O)n4C)c(C)c2)CC1 ZINC000029376405 1069730670 /nfs/dbraw/zinc/73/06/70/1069730670.db2.gz YPXWOBADOCDIPW-UHFFFAOYSA-N 0 3 453.547 0.913 20 0 JCADHN O=C(NCCCN1CCc2ccccc2C1)c1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000029842165 1069366677 /nfs/dbraw/zinc/36/66/77/1069366677.db2.gz QMKLEBBRYWRFCJ-UHFFFAOYSA-N 0 3 456.568 0.985 20 0 JCADHN CN1CCN(CCCNC(=O)C2=NN([C@@H]3CCS(=O)(=O)C3)C(=O)CC2)[C@@H](c2ccccc2)C1 ZINC000029999874 1069443129 /nfs/dbraw/zinc/44/31/29/1069443129.db2.gz HHIIBMNJKUXWCN-TZIWHRDSSA-N 0 3 475.615 0.647 20 0 JCADHN CN1CCN(CCCNC(=O)c2cnc3c(c2)c(=O)n(C)c(=O)n3C)[C@@H](c2ccccc2)C1 ZINC000030000774 1069370564 /nfs/dbraw/zinc/37/05/64/1069370564.db2.gz GUQITYVRSPNODG-HXUWFJFHSA-N 0 3 450.543 0.741 20 0 JCADHN O=C(CCN1CCN(C(c2ccccc2)c2ccccc2)CC1)NNC(=O)Cn1ccc(=O)[nH]c1=O ZINC000030060625 1067800197 /nfs/dbraw/zinc/80/01/97/1067800197.db2.gz HWRCFTFAUFTMCE-UHFFFAOYSA-N 0 3 490.564 0.481 20 0 JCADHN CCCS(=O)(=O)NC1CCN(CCC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000030135586 1069372103 /nfs/dbraw/zinc/37/21/03/1069372103.db2.gz VMXVNBDLGCFVOH-UHFFFAOYSA-N 0 3 460.622 0.177 20 0 JCADHN COc1ccc(S(=O)(=O)N2CCN(C(=O)NCCCCN3CCN(C)CC3)CC2)cc1 ZINC000031151923 1069388583 /nfs/dbraw/zinc/38/85/83/1069388583.db2.gz MXLLXBDLLVQUSU-UHFFFAOYSA-N 0 3 453.609 0.739 20 0 JCADHN CN1CCN(CCCCNC(=O)N2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)CC1 ZINC000031151956 1067925062 /nfs/dbraw/zinc/92/50/62/1067925062.db2.gz WLBHBVITJQLZSV-UHFFFAOYSA-N 0 3 481.648 0.735 20 0 JCADHN CC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCCCCN3CCN(C)CC3)CC2)cc1 ZINC000031151971 1067925236 /nfs/dbraw/zinc/92/52/36/1067925236.db2.gz PHTGVNXETPVTAG-UHFFFAOYSA-N 0 3 465.620 0.933 20 0 JCADHN COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)NCCCCN3CCN(C)CC3)CC2)c1 ZINC000031152004 1069388461 /nfs/dbraw/zinc/38/84/61/1069388461.db2.gz BGPYZKADSKTNON-UHFFFAOYSA-N 0 3 483.635 0.747 20 0 JCADHN CN1CCN(CCCCNC(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)CC1 ZINC000031152106 1069389500 /nfs/dbraw/zinc/38/95/00/1069389500.db2.gz CSXCRWMIEDTQEV-UHFFFAOYSA-N 0 3 453.609 0.534 20 0 JCADHN CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)NCCCCN3CCN(C)CC3)CC2)cc1 ZINC000031152134 1069389618 /nfs/dbraw/zinc/38/96/18/1069389618.db2.gz STCUAJGXZHIPRX-UHFFFAOYSA-N 0 3 495.646 0.907 20 0 JCADHN Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)Nc1ccc(C(=O)NCC[NH+](C)C)cc1 ZINC000031461100 1067926904 /nfs/dbraw/zinc/92/69/04/1067926904.db2.gz XGXLIKGFUGVUQM-UHFFFAOYSA-N 0 3 456.547 0.778 20 0 JCADHN Cc1cccc(N2CCN(CCCCNC(=O)CCn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c1 ZINC000032066630 1069403256 /nfs/dbraw/zinc/40/32/56/1069403256.db2.gz GBAXRFHFWARHSR-UHFFFAOYSA-N 0 3 481.601 0.851 20 0 JCADHN Cc1cccc(N2CCN(CCCCNC(=O)Cn3cnc4c3c(=O)n(C)c(=O)n4C)CC2)c1 ZINC000032067457 1069403280 /nfs/dbraw/zinc/40/32/80/1069403280.db2.gz 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COc1ccc(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)cc1N1CCCC1=O ZINC000503600381 1068449263 /nfs/dbraw/zinc/44/92/63/1068449263.db2.gz BXVZMWSXKHSDCR-UHFFFAOYSA-N 0 3 457.531 0.527 20 0 JCADHN CCOCCCNC(=O)c1cccc(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)c1 ZINC000503600589 1068449152 /nfs/dbraw/zinc/44/91/52/1068449152.db2.gz FRLCSMFVFPUAFX-UHFFFAOYSA-N 0 3 473.574 0.548 20 0 JCADHN Cc1c(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)c(=O)n(-c2ccccc2)n1C ZINC000503600744 1068450072 /nfs/dbraw/zinc/45/00/72/1068450072.db2.gz HPVQHUVJZCNVBS-UHFFFAOYSA-N 0 3 454.531 0.190 20 0 JCADHN CCCNC(=O)[C@@H]1CN(C(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)c2ccccc2O1 ZINC000503600855 1068449313 /nfs/dbraw/zinc/44/93/13/1068449313.db2.gz JCFVTFWJWKTPOS-FQEVSTJZSA-N 0 3 471.558 0.073 20 0 JCADHN CCCNC(=O)[C@H]1CN(C(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)c2ccccc2O1 ZINC000503600856 1068450081 /nfs/dbraw/zinc/45/00/81/1068450081.db2.gz JCFVTFWJWKTPOS-HXUWFJFHSA-N 0 3 471.558 0.073 20 0 JCADHN CC(C)NS(=O)(=O)c1ccc(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)cc1 ZINC000503601018 1068449225 /nfs/dbraw/zinc/44/92/25/1068449225.db2.gz JXXCSUDZDFOEIY-UHFFFAOYSA-N 0 3 465.576 0.078 20 0 JCADHN O=C(CN1CCCC1)N1CCN(C(=O)C(=O)Nc2ccc(C(=O)NCC(F)(F)F)cc2)CC1 ZINC000503601757 1068449993 /nfs/dbraw/zinc/44/99/93/1068449993.db2.gz PEXLYYJWZPFBPB-UHFFFAOYSA-N 0 3 469.464 0.684 20 0 JCADHN Cc1ccc(C(=O)NCC(F)(F)F)cc1NC(=O)C(=O)N1CCN(C(=O)CN2CCCC2)CC1 ZINC000503602144 1068449924 /nfs/dbraw/zinc/44/99/24/1068449924.db2.gz RNVZLSMMTPGQHJ-UHFFFAOYSA-N 0 3 483.491 0.992 20 0 JCADHN COc1ccc(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)cc1N1CCCCC1=O ZINC000503603330 1068449969 /nfs/dbraw/zinc/44/99/69/1068449969.db2.gz ZXLWHLWIHOTQNN-UHFFFAOYSA-N 0 3 471.558 0.917 20 0 JCADHN CCN1CCN([C@H]2CCN(CC(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)C2)CC1 ZINC000503604175 1068446690 /nfs/dbraw/zinc/44/66/90/1068446690.db2.gz DEZMLYQNHWBFOP-FQEVSTJZSA-N 0 3 467.611 0.370 20 0 JCADHN CCN1CCN([C@@H]2CCN(CC(=O)N3CCN(S(=O)(=O)c4cccc(F)c4)CC3)C2)CC1 ZINC000503604176 1068446806 /nfs/dbraw/zinc/44/68/06/1068446806.db2.gz DEZMLYQNHWBFOP-HXUWFJFHSA-N 0 3 467.611 0.370 20 0 JCADHN O=C(COc1cccc(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)c1)N1CCCC1 ZINC000503605585 1068446463 /nfs/dbraw/zinc/44/64/63/1068446463.db2.gz AESJNMVXCWIHHX-UHFFFAOYSA-N 0 3 471.558 0.393 20 0 JCADHN CS(=O)(=O)c1ccc(Cl)c(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)c1 ZINC000503605649 1068446646 /nfs/dbraw/zinc/44/66/46/1068446646.db2.gz BABGJYXZKNFZMF-UHFFFAOYSA-N 0 3 456.952 0.449 20 0 JCADHN COc1ccc(C(=O)N2CCCC2)cc1NC(=O)C(=O)N1CCN(C(=O)CN2CCCC2)CC1 ZINC000503606009 1068446854 /nfs/dbraw/zinc/44/68/54/1068446854.db2.gz DDICBHSLWRTLIK-UHFFFAOYSA-N 0 3 471.558 0.636 20 0 JCADHN Cc1cccc(CN(CCN(C)C)C(=O)C(=O)Nc2cnc3c(c2)c(=O)n(C)c(=O)n3C)c1 ZINC000503606684 1068446709 /nfs/dbraw/zinc/44/67/09/1068446709.db2.gz CIQGDXUVVZVIDL-UHFFFAOYSA-N 0 3 452.515 0.470 20 0 JCADHN COc1ccc(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)cc1OCC(=O)NC1CC1 ZINC000503607697 1068447767 /nfs/dbraw/zinc/44/77/67/1068447767.db2.gz IUWSICGIKHIDQY-UHFFFAOYSA-N 0 3 487.557 0.058 20 0 JCADHN O=C(CN1CCCC1)N1CCN(C(=O)C(=O)Nc2cccc(CN3CCCCC3=O)c2)CC1 ZINC000503607829 1068447550 /nfs/dbraw/zinc/44/75/50/1068447550.db2.gz JGJQUKVRYQWDQO-UHFFFAOYSA-N 0 3 455.559 0.904 20 0 JCADHN Cc1cccc(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)c1C(=O)N1CCCC1 ZINC000503609316 1068447712 /nfs/dbraw/zinc/44/77/12/1068447712.db2.gz MKIIEYGOBASGER-UHFFFAOYSA-N 0 3 455.559 0.936 20 0 JCADHN O=C(CN1CCCC1)N1CCN(C(=O)C(=O)Nc2ccc(NC(=O)[C@@H]3CCCO3)cc2)CC1 ZINC000503609349 1068447787 /nfs/dbraw/zinc/44/77/87/1068447787.db2.gz MSGFVMNVBVUOFE-IBGZPJMESA-N 0 3 457.531 0.509 20 0 JCADHN O=C(CN1CCCC1)N1CCN(C(=O)C(=O)Nc2ccc(NC(=O)[C@H]3CCCO3)cc2)CC1 ZINC000503609351 1068447702 /nfs/dbraw/zinc/44/77/02/1068447702.db2.gz MSGFVMNVBVUOFE-LJQANCHMSA-N 0 3 457.531 0.509 20 0 JCADHN CCN(CC)C(=O)COc1cccc(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)c1 ZINC000503609922 1068448334 /nfs/dbraw/zinc/44/83/34/1068448334.db2.gz OFEHFYOGLJLZIP-UHFFFAOYSA-N 0 3 473.574 0.639 20 0 JCADHN O=C(CN1CCCC1)N1CCN(C(=O)C(=O)Nc2ccc(CN3C(=O)CCC3=O)cc2)CC1 ZINC000503612045 1068448458 /nfs/dbraw/zinc/44/84/58/1068448458.db2.gz SUNJYYKJBIXYAI-UHFFFAOYSA-N 0 3 455.515 0.041 20 0 JCADHN O=C(CN1CCCC1)N1CCN(C(=O)C(=O)Nc2ccccc2CN2CCSCC2)CC1 ZINC000503612803 1068448520 /nfs/dbraw/zinc/44/85/20/1068448520.db2.gz TXUYQVPIXBAXDN-UHFFFAOYSA-N 0 3 459.616 0.941 20 0 JCADHN CC(C)S(=O)(=O)Cc1ccc(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)cc1 ZINC000503612867 1068448430 /nfs/dbraw/zinc/44/84/30/1068448430.db2.gz UFZYLGRLXKUVQJ-UHFFFAOYSA-N 0 3 464.588 0.715 20 0 JCADHN CCN(CC)C(=O)Cc1ccc(NC(=O)C(=O)N2CCN(C(=O)CN3CCCC3)CC2)cc1 ZINC000503614206 1068449079 /nfs/dbraw/zinc/44/90/79/1068449079.db2.gz VZQFSPZXQJHIHW-UHFFFAOYSA-N 0 3 457.575 0.803 20 0 JCADHN Cc1cccc(C(=O)N2CCCC2)c1NC(=O)C(=O)N1CCN(C(=O)CN2CCCC2)CC1 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CC(=O)c1ccc(S(=O)(=O)NCCC(=O)N2CCC(N3CCC[C@@H]3C(N)=O)CC2)cc1 ZINC000588703286 1070490825 /nfs/dbraw/zinc/49/08/25/1070490825.db2.gz QVYCFVWBTJFRKI-LJQANCHMSA-N 0 3 450.561 0.498 20 0 JCADHN CCCn1c2ccc(S(N)(=O)=O)cc2nc1CCC(=O)N1CCC(N2CCC[C@H]2C(N)=O)CC1 ZINC000588704000 1070491418 /nfs/dbraw/zinc/49/14/18/1070491418.db2.gz YXCOJTOODQVTSY-FQEVSTJZSA-N 0 3 490.630 0.967 20 0 JCADHN CCCn1c2ccc(S(N)(=O)=O)cc2nc1CCC(=O)N1CCC(N2CCC[C@@H]2C(N)=O)CC1 ZINC000588704003 1070491500 /nfs/dbraw/zinc/49/15/00/1070491500.db2.gz YXCOJTOODQVTSY-HXUWFJFHSA-N 0 3 490.630 0.967 20 0 JCADHN CNS(=O)(=O)c1cccc(NC(=O)C(=O)N2CCC(CN3C[C@H](C)O[C@@H](C)C3)CC2)c1 ZINC000588731558 1070496726 /nfs/dbraw/zinc/49/67/26/1070496726.db2.gz APEOLKOEROCFDW-HOTGVXAUSA-N 0 3 452.577 0.881 20 0 JCADHN CNS(=O)(=O)c1cccc(NC(=O)C(=O)N2CCC(CN3C[C@@H](C)O[C@H](C)C3)CC2)c1 ZINC000588731572 1070496738 /nfs/dbraw/zinc/49/67/38/1070496738.db2.gz APEOLKOEROCFDW-HZPDHXFCSA-N 0 3 452.577 0.881 20 0 JCADHN CNS(=O)(=O)c1cccc(NC(=O)C(=O)N2CCC(CN3C[C@@H](C)O[C@@H](C)C3)CC2)c1 ZINC000588731574 1070496633 /nfs/dbraw/zinc/49/66/33/1070496633.db2.gz APEOLKOEROCFDW-IYBDPMFKSA-N 0 3 452.577 0.881 20 0 JCADHN C[C@@H]1CN(CC2CCN(C(=O)C(=O)Nc3ccc(N4CCNC(=O)C4)nc3)CC2)C[C@H](C)O1 ZINC000588733062 1070496503 /nfs/dbraw/zinc/49/65/03/1070496503.db2.gz KQOCTPCDSFHLEE-CALCHBBNSA-N 0 3 458.563 0.304 20 0 JCADHN C[C@@H]1CN(CC2CCN(C(=O)C(=O)Nc3ccc(N4CCNC(=O)C4)nc3)CC2)C[C@@H](C)O1 ZINC000588733070 1070496473 /nfs/dbraw/zinc/49/64/73/1070496473.db2.gz KQOCTPCDSFHLEE-IAGOWNOFSA-N 0 3 458.563 0.304 20 0 JCADHN C[C@H]1CN(CC2CCN(C(=O)C(=O)Nc3ccc(N4CCNC(=O)C4)nc3)CC2)C[C@H](C)O1 ZINC000588733074 1070496452 /nfs/dbraw/zinc/49/64/52/1070496452.db2.gz KQOCTPCDSFHLEE-IRXDYDNUSA-N 0 3 458.563 0.304 20 0 JCADHN C[C@H]1CN(CC2CCN(C(=O)C(=O)Nc3cccc(C(=O)NCC(N)=O)c3)CC2)C[C@H](C)O1 ZINC000588739990 1070493972 /nfs/dbraw/zinc/49/39/72/1070493972.db2.gz NREFPTYYWGABGN-HOTGVXAUSA-N 0 3 459.547 0.188 20 0 JCADHN C[C@@H]1CN(CC2CCN(C(=O)C(=O)Nc3cccc(C(=O)NCC(N)=O)c3)CC2)C[C@@H](C)O1 ZINC000588739993 1070494062 /nfs/dbraw/zinc/49/40/62/1070494062.db2.gz NREFPTYYWGABGN-HZPDHXFCSA-N 0 3 459.547 0.188 20 0 JCADHN C[C@@H]1CN(CC2CCN(C(=O)C(=O)Nc3cccc(C(=O)NCC(N)=O)c3)CC2)C[C@H](C)O1 ZINC000588739995 1070493946 /nfs/dbraw/zinc/49/39/46/1070493946.db2.gz NREFPTYYWGABGN-IYBDPMFKSA-N 0 3 459.547 0.188 20 0 JCADHN COCCN(C)CCNC(=O)C1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1 ZINC000588934559 1070505646 /nfs/dbraw/zinc/50/56/46/1070505646.db2.gz PSKNCQVNKRJAME-UHFFFAOYSA-N 0 3 455.577 0.943 20 0 JCADHN COCCN(C)CCNC(=O)c1cc(=O)[nH]c2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000588934604 1070505731 /nfs/dbraw/zinc/50/57/31/1070505731.db2.gz TVHVWWPTWQEQII-UHFFFAOYSA-N 0 3 452.533 0.269 20 0 JCADHN COCCN(C)CCNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000588934778 1067825659 /nfs/dbraw/zinc/82/56/59/1067825659.db2.gz LEUJHCDXJULNTG-UHFFFAOYSA-N 0 3 475.011 0.648 20 0 JCADHN COCCN(C)CCNC(=O)CCC(=O)N1CCN(S(=O)(=O)c2cc(C)ccc2C)CC1 ZINC000588934781 1070505683 /nfs/dbraw/zinc/50/56/83/1070505683.db2.gz LSRYULCVJGJZJY-UHFFFAOYSA-N 0 3 468.620 0.611 20 0 JCADHN COCCN(C)CCNC(=O)CCn1c2ccc(S(=O)(=O)N3CCCC3)cc2oc1=O ZINC000588934944 1070505574 /nfs/dbraw/zinc/50/55/74/1070505574.db2.gz VKNKWOWUXIKPCB-UHFFFAOYSA-N 0 3 454.549 0.464 20 0 JCADHN COCCN(C)CCNC(=O)N1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1 ZINC000588981677 1067880629 /nfs/dbraw/zinc/88/06/29/1067880629.db2.gz OCOZGVMKCXZEGQ-UHFFFAOYSA-N 0 3 456.565 0.442 20 0 JCADHN CN1CCCN(CC(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCCO4)CC2)CC1 ZINC000589122789 1067927836 /nfs/dbraw/zinc/92/78/36/1067927836.db2.gz AMMGFSCIPFGLQK-UHFFFAOYSA-N 0 3 452.577 0.318 20 0 JCADHN O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)C(=O)N1CC[C@H](N2CCCC2)C1 ZINC000589240547 1070519718 /nfs/dbraw/zinc/51/97/18/1070519718.db2.gz WJKZSAVTTDAFLX-FQEVSTJZSA-N 0 3 457.575 0.995 20 0 JCADHN O=C(Nc1ccc(N2CCOCC2)cc1N1CCOCC1)C(=O)N1CC[C@@H](N2CCCC2)C1 ZINC000589240549 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O=C(CN[C@H]([C@@H]1CCCO1)C1(CO)CCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC001195576559 1069589084 /nfs/dbraw/zinc/58/90/84/1069589084.db2.gz JPKQQHYSHOQOSH-PZJWPPBQSA-N 0 3 451.589 0.819 20 0 JCADHN O=C(CN[C@H]([C@H]1CCCO1)C1(CO)CCC1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC001195576563 1069588938 /nfs/dbraw/zinc/58/89/38/1069588938.db2.gz JPKQQHYSHOQOSH-TZIWHRDSSA-N 0 3 451.589 0.819 20 0 JCADHN CCOC(=O)c1ccncc1S(=O)(=O)N1CCC(N2CCC(C(=O)N3CCOCC3)CC2)CC1 ZINC001195619343 1069593574 /nfs/dbraw/zinc/59/35/74/1069593574.db2.gz QGPSREAOCMDYTM-UHFFFAOYSA-N 0 3 494.614 0.982 20 0 JCADHN CCOC(=O)c1ccncc1S(=O)(=O)N1CCC2(CC1)C(=O)N(CCN(C)C)CCN2C ZINC001195619676 1069593540 /nfs/dbraw/zinc/59/35/40/1069593540.db2.gz VCNLWAXVEXOUCV-UHFFFAOYSA-N 0 3 467.592 0.117 20 0 JCADHN COC(=O)[C@@H]1CN(CC(=O)N2CCN(S(=O)(=O)c3cccc(C(C)=O)c3)CC2)C[C@H]1C1CC1 ZINC001195631129 1069594674 /nfs/dbraw/zinc/59/46/74/1069594674.db2.gz RAQHNGJGRPFWFH-LEWJYISDSA-N 0 3 477.583 0.853 20 0 JCADHN 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CN(C)CCN1CCN(C)C2(CCN(S(=O)(=O)c3ccc(Br)cn3)CC2)C1=O ZINC001196136977 1069622484 /nfs/dbraw/zinc/62/24/84/1069622484.db2.gz AVAQRHRGESPYSI-UHFFFAOYSA-N 0 3 474.425 0.703 20 0 JCADHN CN(C)[C@H](CNC(=O)CN1CCOC[C@]1(CO)CNC(=O)OC(C)(C)C)c1ccccc1 ZINC001196188500 1069625774 /nfs/dbraw/zinc/62/57/74/1069625774.db2.gz PFKYOKFQSZFGFP-AUSIDOKSSA-N 0 3 450.580 0.994 20 0 JCADHN CN(C)[C@@H](CNC(=O)CN1CCOC[C@@]1(CO)CNC(=O)OC(C)(C)C)c1ccccc1 ZINC001196188502 1069625830 /nfs/dbraw/zinc/62/58/30/1069625830.db2.gz PFKYOKFQSZFGFP-CVDCTZTESA-N 0 3 450.580 0.994 20 0 JCADHN CN(C)[C@@H](CNC(=O)CN1CCOC[C@]1(CO)CNC(=O)OC(C)(C)C)c1ccccc1 ZINC001196188503 1069625722 /nfs/dbraw/zinc/62/57/22/1069625722.db2.gz PFKYOKFQSZFGFP-WMZHIEFXSA-N 0 3 450.580 0.994 20 0 JCADHN CN(C)[C@H](CNC(=O)CN1CCOC[C@@]1(CO)CNC(=O)OC(C)(C)C)c1ccccc1 ZINC001196188504 1069625765 /nfs/dbraw/zinc/62/57/65/1069625765.db2.gz PFKYOKFQSZFGFP-XXBNENTESA-N 0 3 450.580 0.994 20 0 JCADHN O=S(=O)(NCc1cc(N2CCS(=O)(=O)CC2)ccn1)c1ccc(Br)cn1 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/nfs/dbraw/zinc/67/20/07/1069672007.db2.gz UFYTWXGXGXTSCV-CMDGGOBGSA-N 0 3 478.615 0.732 20 0 JCADHN Cc1cc(NC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)n([C@H]2CCS(=O)(=O)C2)n1 ZINC001197164676 1069676124 /nfs/dbraw/zinc/67/61/24/1069676124.db2.gz BLXLWDITGNZLFN-INIZCTEOSA-N 0 3 452.581 0.889 20 0 JCADHN Cc1cc(NC(=O)N2CCC(C(N)=O)(N3CCCCC3)CC2)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC001197164684 1069676153 /nfs/dbraw/zinc/67/61/53/1069676153.db2.gz BLXLWDITGNZLFN-MRXNPFEDSA-N 0 3 452.581 0.889 20 0 JCADHN COC(=O)c1cc(S(=O)(=O)N2CCCn3c(=O)cc(CN4CCCC4)nc3C2)ccc1O ZINC001197225929 1069681569 /nfs/dbraw/zinc/68/15/69/1069681569.db2.gz HXCXOAKJFVNCLZ-UHFFFAOYSA-N 0 3 462.528 0.926 20 0 JCADHN COC(=O)c1cc(S(=O)(=O)N2Cc3nccn3C[C@H](CN3CCN(C)CC3)C2)ccc1O ZINC001197226083 1069682238 /nfs/dbraw/zinc/68/22/38/1069682238.db2.gz QNOUXCBUAFBAEE-INIZCTEOSA-N 0 3 463.560 0.443 20 0 JCADHN COC(=O)c1cc(S(=O)(=O)N2Cc3nccn3C[C@@H](CN3CCN(C)CC3)C2)ccc1O ZINC001197226086 1069682296 /nfs/dbraw/zinc/68/22/96/1069682296.db2.gz QNOUXCBUAFBAEE-MRXNPFEDSA-N 0 3 463.560 0.443 20 0 JCADHN COc1ccc(NC(=O)CN2CC[C@@H]3[C@@H]2CCCN3C)cc1S(=O)(=O)N1CCOCC1 ZINC001197497260 1069693788 /nfs/dbraw/zinc/69/37/88/1069693788.db2.gz OMUGVHKCNPEUHK-MSOLQXFVSA-N 0 3 452.577 0.823 20 0 JCADHN COc1ccc(NC(=O)CN2CC[C@@H]3[C@H]2CCCN3C)cc1S(=O)(=O)N1CCOCC1 ZINC001197497261 1069693796 /nfs/dbraw/zinc/69/37/96/1069693796.db2.gz OMUGVHKCNPEUHK-QZTJIDSGSA-N 0 3 452.577 0.823 20 0 JCADHN COc1ccc(NC(=O)CN2CC[C@H]3[C@@H]2CCCN3C)cc1S(=O)(=O)N1CCOCC1 ZINC001197497262 1069693845 /nfs/dbraw/zinc/69/38/45/1069693845.db2.gz OMUGVHKCNPEUHK-ROUUACIJSA-N 0 3 452.577 0.823 20 0 JCADHN COc1ccc(NC(=O)CN2CC[C@H]3[C@H]2CCCN3C)cc1S(=O)(=O)N1CCOCC1 ZINC001197497263 1069693653 /nfs/dbraw/zinc/69/36/53/1069693653.db2.gz OMUGVHKCNPEUHK-ZWKOTPCHSA-N 0 3 452.577 0.823 20 0 JCADHN Cn1nc(C(=O)N2CCN(C)CC2)c2c1CN(C(=O)c1ccc(CN3CC[C@@H](O)C3)cc1)CC2 ZINC001197598491 1069698812 /nfs/dbraw/zinc/69/88/12/1069698812.db2.gz CURWEUAILQENDI-HXUWFJFHSA-N 0 3 466.586 0.573 20 0 JCADHN O=C(C[C@@H]1COC[C@H]2CN(C(=O)c3ccc(CN4CC[C@@H](O)C4)cc3)C[C@H]21)N1CCOCC1 ZINC001197598954 1069698942 /nfs/dbraw/zinc/69/89/42/1069698942.db2.gz IQLTTZQRUQXSIH-ODAXIHTASA-N 0 3 457.571 0.837 20 0 JCADHN O=C(c1ccc(CN2CC[C@@H](O)C2)cc1)N1C[C@H]2C[C@H]3[C@@](CN(Cc4ccncc4)S3(=O)=O)(C1)O2 ZINC001197599745 1069699698 /nfs/dbraw/zinc/69/96/98/1069699698.db2.gz QRWHNAKTRJALBD-AHCIIZGASA-N 0 3 498.605 0.846 20 0 JCADHN COC[C@@H]1Cn2nnc(-c3cnn(C)c3)c2CN1C(=O)c1ccc(CN2CC[C@@H](O)C2)cc1 ZINC001197599810 1069699852 /nfs/dbraw/zinc/69/98/52/1069699852.db2.gz SSRIKYMHACBXIA-VQTJNVASSA-N 0 3 451.531 0.916 20 0 JCADHN COC[C@H]1Cn2nnc(-c3cnn(C)c3)c2CN1C(=O)c1ccc(CN2CC[C@@H](O)C2)cc1 ZINC001197599812 1069699728 /nfs/dbraw/zinc/69/97/28/1069699728.db2.gz SSRIKYMHACBXIA-WOJBJXKFSA-N 0 3 451.531 0.916 20 0 JCADHN O=C(COC[C@]12COC[C@H]1CN(C(=O)c1ccc(CN3CC[C@@H](O)C3)cc1)C2)N1CCCC1 ZINC001197600689 1069699821 /nfs/dbraw/zinc/69/98/21/1069699821.db2.gz ZNPPPFZADNCASV-RQTOMXEWSA-N 0 3 457.571 0.981 20 0 JCADHN Cn1cc(C(=O)N[C@H]2CN(C(=O)c3ccc(CN4CC[C@@H](O)C4)cc3)[C@@H]3CCCO[C@@H]32)cn1 ZINC001197606684 1069699892 /nfs/dbraw/zinc/69/98/92/1069699892.db2.gz IFFVDLWVNBCBRU-CIAFKFPVSA-N 0 3 453.543 0.789 20 0 JCADHN Cn1ccnc1C(=O)N[C@H]1CN(C(=O)c2ccc(CN3CC[C@@H](O)C3)cc2)[C@@H]2CCCO[C@@H]21 ZINC001197606689 1069699868 /nfs/dbraw/zinc/69/98/68/1069699868.db2.gz IKLNPLFJRPLVIL-PLACYPQZSA-N 0 3 453.543 0.789 20 0 JCADHN O=C(c1ccc(CN2CC[C@@H](O)C2)cc1)N1CCO[C@]2(C1)COCCN(c1ncccn1)C2 ZINC001197607483 1069699902 /nfs/dbraw/zinc/69/99/02/1069699902.db2.gz NJBQBTTWTULUHJ-QPPBQGQZSA-N 0 3 453.543 0.791 20 0 JCADHN O=C(c1ccc(CN2CC[C@@H](O)C2)cc1)N1CCO[C@@]2(C1)COCCN(c1ncccn1)C2 ZINC001197607484 1069699800 /nfs/dbraw/zinc/69/98/00/1069699800.db2.gz NJBQBTTWTULUHJ-ZJSXRUAMSA-N 0 3 453.543 0.791 20 0 JCADHN CN(C)C(=O)Cn1c(=O)ccc2c1CCN(C(=O)c1ccc(CN3CC[C@@H](O)C3)cc1)CC2 ZINC001197608002 1069699838 /nfs/dbraw/zinc/69/98/38/1069699838.db2.gz OJOLXBYHEFXFDD-OAQYLSRUSA-N 0 3 452.555 0.744 20 0 JCADHN Cn1cc(C(=O)NC[C@H]2OC[C@@H]3CN(C(=O)c4ccc(CN5CC[C@@H](O)C5)cc4)CC[C@@H]32)cn1 ZINC001197608569 1069699667 /nfs/dbraw/zinc/69/96/67/1069699667.db2.gz RSBWFOOFWYZPAD-GSPCLOLRSA-N 0 3 467.570 0.894 20 0 JCADHN Cn1ccnc1C(=O)NCc1cnc2n1CCN(C(=O)c1ccc(CN3CC[C@@H](O)C3)cc1)CC2 ZINC001197608604 1069699750 /nfs/dbraw/zinc/69/97/50/1069699750.db2.gz RXSYIBQDEYRQQU-OAQYLSRUSA-N 0 3 477.569 0.812 20 0 JCADHN O=C(NC[C@@H]1Cn2ccnc2CN(C(=O)c2ccc(CN3CC[C@@H](O)C3)cc2)C1)c1ccnnc1 ZINC001197608970 1069697801 /nfs/dbraw/zinc/69/78/01/1069697801.db2.gz VOXJIXQVKBLSGJ-DENIHFKCSA-N 0 3 475.553 0.942 20 0 JCADHN O=C(NC[C@H]1Cn2ccnc2CN(C(=O)c2ccc(CN3CC[C@@H](O)C3)cc2)C1)c1ccnnc1 ZINC001197608971 1069697751 /nfs/dbraw/zinc/69/77/51/1069697751.db2.gz VOXJIXQVKBLSGJ-SIKLNZKXSA-N 0 3 475.553 0.942 20 0 JCADHN CC(C)(C)OC(=O)N1CCN(S(=O)(=O)CCNC(=O)c2ccc(CN3CC[C@@H](O)C3)cc2)CC1 ZINC001197617690 1069697898 /nfs/dbraw/zinc/69/78/98/1069697898.db2.gz IIZAIRJWWGZYGH-HXUWFJFHSA-N 0 3 496.630 0.866 20 0 JCADHN CC(C)[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)c1ccc(CN2CC[C@@H](O)C2)cc1)C(N)=O ZINC001197627891 1069698772 /nfs/dbraw/zinc/69/87/72/1069698772.db2.gz GQUFBRVINUREIS-ZLNRFVROSA-N 0 3 482.581 0.926 20 0 JCADHN COc1ccc(S(=O)(=O)N2CCN(C(=O)CN3C[C@@H]4CSC[C@@H]4C3)CC2)cc1OC ZINC001197727405 1069706589 /nfs/dbraw/zinc/70/65/89/1069706589.db2.gz AXZUSYJSYOESFC-IYBDPMFKSA-N 0 3 455.602 0.832 20 0 JCADHN COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)CN3C[C@@H]4[C@H](O)CC[C@@H]4C3)CC2)c1 ZINC001197739375 1069707192 /nfs/dbraw/zinc/70/71/92/1069707192.db2.gz PBNJLKJLCFZKME-BPQIPLTHSA-N 0 3 453.561 0.239 20 0 JCADHN CCOc1ccc(NC(C)=O)cc1S(=O)(=O)N1CCC2(CC1)C(=O)N(CCN(C)C)CCN2C ZINC001197879381 1069711251 /nfs/dbraw/zinc/71/12/51/1069711251.db2.gz BRBICURKJVPHKI-UHFFFAOYSA-N 0 3 495.646 0.903 20 0 JCADHN CNC(=O)CN1CCCC12CCN(C(=O)c1cccc(C(=O)N(C)CCN3CCOCC3)c1)CC2 ZINC001197937188 1069714971 /nfs/dbraw/zinc/71/49/71/1069714971.db2.gz YGMQTSTWPZGXBL-UHFFFAOYSA-N 0 3 485.629 0.907 20 0 JCADHN 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CNC(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N1C[C@@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1 ZINC001299234320 1069245495 /nfs/dbraw/zinc/24/54/95/1069245495.db2.gz ZZYBTDBODJPLJR-MJGOQNOKSA-N 0 3 497.604 0.440 20 0 JCADHN CNC(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N1C[C@H](C)[C@H](N2CCCN(C(C)=O)CC2)C1 ZINC001299234321 1069245419 /nfs/dbraw/zinc/24/54/19/1069245419.db2.gz ZZYBTDBODJPLJR-PKOBYXMFSA-N 0 3 497.604 0.440 20 0 JCADHN CNC(=O)CCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN(C2CCOCC2)CC1 ZINC001299236133 1069246028 /nfs/dbraw/zinc/24/60/28/1069246028.db2.gz QEZXNXSKJCYWRZ-UHFFFAOYSA-N 0 3 476.603 0.786 20 0 JCADHN CNC(=O)CCn1c(Cc2ccc(F)cc2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC001299253000 1069250608 /nfs/dbraw/zinc/25/06/08/1069250608.db2.gz DQQAFLNNFNAXAA-IBGZPJMESA-N 0 3 457.554 0.887 20 0 JCADHN CNC(=O)CCn1c(Cc2ccc(F)cc2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC001299253002 1069250652 /nfs/dbraw/zinc/25/06/52/1069250652.db2.gz DQQAFLNNFNAXAA-LJQANCHMSA-N 0 3 457.554 0.887 20 0 JCADHN CNC(=O)CCn1c(CCc2ccc(OC)cc2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC001299259748 1069255742 /nfs/dbraw/zinc/25/57/42/1069255742.db2.gz JMFFVIDYOFKZCU-NRFANRHFSA-N 0 3 483.617 0.951 20 0 JCADHN CNC(=O)CCn1c(CCc2ccc(OC)cc2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC001299259750 1069255381 /nfs/dbraw/zinc/25/53/81/1069255381.db2.gz JMFFVIDYOFKZCU-OAQYLSRUSA-N 0 3 483.617 0.951 20 0 JCADHN CNC(=O)CCn1c(CCOc2ccccc2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC001299260137 1069255594 /nfs/dbraw/zinc/25/55/94/1069255594.db2.gz LFDKPOUSZUHHEX-FQEVSTJZSA-N 0 3 469.590 0.779 20 0 JCADHN CNC(=O)CCn1c(CCOc2ccccc2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC001299260138 1069255513 /nfs/dbraw/zinc/25/55/13/1069255513.db2.gz LFDKPOUSZUHHEX-HXUWFJFHSA-N 0 3 469.590 0.779 20 0 JCADHN CNC(=O)CCn1c(CNC(=O)c2cccs2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC001299260700 1069256295 /nfs/dbraw/zinc/25/62/95/1069256295.db2.gz QIMRWWPYHGPPKT-UHFFFAOYSA-N 0 3 488.618 0.150 20 0 JCADHN CNC(=O)CCn1c(Cc2csc(C)n2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC001299261083 1069256392 /nfs/dbraw/zinc/25/63/92/1069256392.db2.gz TXCKWWRSQQDLRV-UHFFFAOYSA-N 0 3 460.608 0.514 20 0 JCADHN CNC(=O)CCn1c(Cn2nc(C)cc2C)nnc1N1CC[C@H](N2CCN(C(C)C)CC2)C1 ZINC001299261308 1069256211 /nfs/dbraw/zinc/25/62/11/1069256211.db2.gz XVUBTMHZWNUEJU-FQEVSTJZSA-N 0 3 457.627 0.881 20 0 JCADHN CNC(=O)CCn1c(Cn2nc(C)cc2C)nnc1N1CC[C@@H](N2CCN(C(C)C)CC2)C1 ZINC001299261309 1069256358 /nfs/dbraw/zinc/25/63/58/1069256358.db2.gz XVUBTMHZWNUEJU-HXUWFJFHSA-N 0 3 457.627 0.881 20 0 JCADHN CNC(=O)N1CCN(c2nnc(C(=O)NC(C)C)n2Cc2ccccc2CN2CCC(O)CC2)CC1 ZINC001299269161 1069463673 /nfs/dbraw/zinc/46/36/73/1069463673.db2.gz IQOGNBDQEUNXBO-UHFFFAOYSA-N 0 3 498.632 0.883 20 0 JCADHN CNC(=O)CCn1c([C@H]2OCC[C@H]2COC)nnc1N1C[C@@H](C)[C@H](N2CCCN(C(C)=O)CC2)C1 ZINC001299269341 1069464245 /nfs/dbraw/zinc/46/42/45/1069464245.db2.gz MERFMWTWIAJQCL-KHHDVDEJSA-N 0 3 491.637 0.517 20 0 JCADHN CNC(=O)CCn1c([C@H]2OCC[C@H]2COC)nnc1N1C[C@H](C)[C@H](N2CCCN(C(C)=O)CC2)C1 ZINC001299269344 1069464286 /nfs/dbraw/zinc/46/42/86/1069464286.db2.gz MERFMWTWIAJQCL-KMQSCTNJSA-N 0 3 491.637 0.517 20 0 JCADHN CNC(=O)CCn1c([C@H]2OCC[C@H]2COC)nnc1N1C[C@H](N2CCCN(C(C)=O)CC2)[C@@H](C)C1 ZINC001299269351 1069464271 /nfs/dbraw/zinc/46/42/71/1069464271.db2.gz MERFMWTWIAJQCL-UTYWTXRGSA-N 0 3 491.637 0.517 20 0 JCADHN CNC(=O)CCn1c([C@H]2OCC[C@H]2COC)nnc1N1C[C@@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1 ZINC001299269354 1069464320 /nfs/dbraw/zinc/46/43/20/1069464320.db2.gz MERFMWTWIAJQCL-XBZUYWNMSA-N 0 3 491.637 0.517 20 0 JCADHN CNC(=O)CCn1c([C@H]2OCC[C@H]2COC)nnc1N1CCC(CN2CCOCC2)CC1 ZINC001299269473 1069464963 /nfs/dbraw/zinc/46/49/63/1069464963.db2.gz NTQGALXLXHAZNI-ICSRJNTNSA-N 0 3 450.584 0.687 20 0 JCADHN CNC(=O)N1CCN(c2nnc([C@H](C)NS(C)(=O)=O)n2CCN(C)Cc2ccccc2)CC1 ZINC001299270075 1069473249 /nfs/dbraw/zinc/47/32/49/1069473249.db2.gz UCSLXWFEBYWHFU-KRWDZBQOSA-N 0 3 478.623 0.482 20 0 JCADHN CNC(=O)N1CCN(c2nnc([C@@H](C)NS(C)(=O)=O)n2CCN(C)Cc2ccccc2)CC1 ZINC001299270078 1069473180 /nfs/dbraw/zinc/47/31/80/1069473180.db2.gz UCSLXWFEBYWHFU-QGZVFWFLSA-N 0 3 478.623 0.482 20 0 JCADHN CNC(=O)N1CCN(c2nnc(C3CCN(c4ncccn4)CC3)n2CCN(C)CCOC)CC1 ZINC001299276089 1069533608 /nfs/dbraw/zinc/53/36/08/1069533608.db2.gz CJGBWHVVUAJCOS-UHFFFAOYSA-N 0 3 486.625 0.492 20 0 JCADHN CNC(=O)N1CCN(c2nnc([C@@H]3CCCOC3)n2CCCN2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001299276820 1069535599 /nfs/dbraw/zinc/53/55/99/1069535599.db2.gz HUFUYMCCKVBLTH-MOPGFXCFSA-N 0 3 476.626 0.576 20 0 JCADHN CNC(=O)N1CCN(c2nnc([C@H]3CCCOC3)n2CCCN2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001299276822 1069535621 /nfs/dbraw/zinc/53/56/21/1069535621.db2.gz HUFUYMCCKVBLTH-OALUTQOASA-N 0 3 476.626 0.576 20 0 JCADHN CNC(=O)N1CCN(c2nnc([C@H]3CCCOC3)n2CCCN2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001299276832 1069535745 /nfs/dbraw/zinc/53/57/45/1069535745.db2.gz HUFUYMCCKVBLTH-RBUKOAKNSA-N 0 3 476.626 0.576 20 0 JCADHN CNC(=O)N1CCN(c2nnc([C@@H]3CCCOC3)n2CCCN2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001299276836 1069535773 /nfs/dbraw/zinc/53/57/73/1069535773.db2.gz HUFUYMCCKVBLTH-RTBURBONSA-N 0 3 476.626 0.576 20 0 JCADHN CNC(=O)N1CCN(c2nnc([C@H]3CCS(=O)(=O)C3)n2CC(C)(C)CN2CCCC2)CC1 ZINC001299276848 1069535857 /nfs/dbraw/zinc/53/58/57/1069535857.db2.gz HXBFSZNVSSUJCK-KRWDZBQOSA-N 0 3 467.640 0.764 20 0 JCADHN CNC(=O)N1CCN(c2nnc([C@@H]3CCS(=O)(=O)C3)n2CC(C)(C)CN2CCCC2)CC1 ZINC001299276851 1069535843 /nfs/dbraw/zinc/53/58/43/1069535843.db2.gz HXBFSZNVSSUJCK-QGZVFWFLSA-N 0 3 467.640 0.764 20 0 JCADHN CNC(=O)N1CCN(c2nnc(Cc3ccncc3)n2CCCN2CCC[C@H]2C(=O)N(C)C)CC1 ZINC001299283877 1069546678 /nfs/dbraw/zinc/54/66/78/1069546678.db2.gz AAAPPSMAKBXWGR-FQEVSTJZSA-N 0 3 483.621 0.668 20 0 JCADHN CNC(=O)N1CCN(c2nnc(Cc3ccncc3)n2CCCN2CCC[C@@H]2C(=O)N(C)C)CC1 ZINC001299283884 1069547180 /nfs/dbraw/zinc/54/71/80/1069547180.db2.gz AAAPPSMAKBXWGR-HXUWFJFHSA-N 0 3 483.621 0.668 20 0 JCADHN CNC(=O)N1CCN(c2nnc(Cc3cn4ccccc4n3)n2CCN(C)CCOC)CC1 ZINC001299283907 1069547205 /nfs/dbraw/zinc/54/72/05/1069547205.db2.gz AJNKQMYBJKOSJJ-UHFFFAOYSA-N 0 3 455.567 0.556 20 0 JCADHN CNS(=O)(=O)CCn1c(C(=O)Nc2ccccn2)nnc1N1CCN(CC2CCOCC2)CC1 ZINC001299295973 1069589300 /nfs/dbraw/zinc/58/93/00/1069589300.db2.gz KNIZOPCUWJUDCQ-UHFFFAOYSA-N 0 3 492.606 0.023 20 0 JCADHN CNS(=O)(=O)CCn1c(-c2cccc(S(C)(=O)=O)c2)nnc1N1CCN(C2CCCC2)CC1 ZINC001299303346 1069618325 /nfs/dbraw/zinc/61/83/25/1069618325.db2.gz QSLHQDRXEIQXJD-UHFFFAOYSA-N 0 3 496.659 0.962 20 0 JCADHN CNS(=O)(=O)CCn1c(-c2ccccc2Cl)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC001299309330 1069845428 /nfs/dbraw/zinc/84/54/28/1069845428.db2.gz YHHUWWAYGDKQNQ-UHFFFAOYSA-N 0 3 496.037 0.892 20 0 JCADHN CNS(=O)(=O)CCn1c([C@@H]2CCCOC2)nnc1N(C)C1CCN(CCn2cccn2)CC1 ZINC001299311241 1069849931 /nfs/dbraw/zinc/84/99/31/1069849931.db2.gz HJUCTTYIGXQNGR-GOSISDBHSA-N 0 3 480.639 0.519 20 0 JCADHN CNS(=O)(=O)CCn1c([C@H]2CCCOC2)nnc1N(C)C1CCN(CCn2cccn2)CC1 ZINC001299311242 1069850091 /nfs/dbraw/zinc/85/00/91/1069850091.db2.gz HJUCTTYIGXQNGR-SFHVURJKSA-N 0 3 480.639 0.519 20 0 JCADHN CNS(=O)(=O)CCn1c(C2CCCC2)nnc1N1CCN(C(=O)[C@@H]2CCCN2C)CC1 ZINC001299312085 1069851081 /nfs/dbraw/zinc/85/10/81/1069851081.db2.gz NRJGLVALJKIQHR-KRWDZBQOSA-N 0 3 453.613 0.228 20 0 JCADHN CNS(=O)(=O)CCn1c(C2CCCC2)nnc1N1CCN(C(=O)[C@H]2CCCN2C)CC1 ZINC001299312086 1069850782 /nfs/dbraw/zinc/85/07/82/1069850782.db2.gz NRJGLVALJKIQHR-QGZVFWFLSA-N 0 3 453.613 0.228 20 0 JCADHN CNS(=O)(=O)CCn1c(Cc2cccnc2)nnc1N1CCC(CN2CCOCC2)CC1 ZINC001299313384 1069847114 /nfs/dbraw/zinc/84/71/14/1069847114.db2.gz DNMWTZKUZAVQQB-UHFFFAOYSA-N 0 3 463.608 0.362 20 0 JCADHN CNS(=O)(=O)CCn1c(Cc2ccc(F)cc2)nnc1N1CCN(C(=O)CN2CCCC2)CC1 ZINC001299313678 1069848052 /nfs/dbraw/zinc/84/80/52/1069848052.db2.gz HIVLPWXNFUFNLW-UHFFFAOYSA-N 0 3 493.609 0.302 20 0 JCADHN CNS(=O)(=O)CCn1c(Cc2ccccc2OC)nnc1N1CCN(CC2CCOCC2)CC1 ZINC001299313739 1069848807 /nfs/dbraw/zinc/84/88/07/1069848807.db2.gz JDFFMENWGIZJHL-UHFFFAOYSA-N 0 3 492.646 0.975 20 0 JCADHN CNS(=O)(=O)CCn1c(C2CCN(c3ncccn3)CC2)nnc1N1CCN(C(C)(C)C)CC1 ZINC001299314355 1069853374 /nfs/dbraw/zinc/85/33/74/1069853374.db2.gz DVXSPCKHUBATIG-UHFFFAOYSA-N 0 3 491.666 0.922 20 0 JCADHN CNS(=O)(=O)CCn1c(COc2ccccc2F)nnc1N1CCN(C[C@@H]2CCOC2)CC1 ZINC001299321738 1068216916 /nfs/dbraw/zinc/21/69/16/1068216916.db2.gz IPISAWIGSLAZMQ-KRWDZBQOSA-N 0 3 482.582 0.704 20 0 JCADHN CNS(=O)(=O)CCn1c(COc2ccccc2F)nnc1N1CCN(C[C@H]2CCOC2)CC1 ZINC001299321743 1068216939 /nfs/dbraw/zinc/21/69/39/1068216939.db2.gz IPISAWIGSLAZMQ-QGZVFWFLSA-N 0 3 482.582 0.704 20 0 JCADHN CNS(=O)(=O)CCn1c(COc2ccc(F)cc2)nnc1N1CCN(C2CCOCC2)CC1 ZINC001299323114 1068218551 /nfs/dbraw/zinc/21/85/51/1068218551.db2.gz WUTKPOIMADATBT-UHFFFAOYSA-N 0 3 482.582 0.846 20 0 JCADHN CNS(=O)(=O)CCn1c(CNC(=O)c2cccs2)nnc1N1CCN(C2CCOCC2)CC1 ZINC001299323254 1068218927 /nfs/dbraw/zinc/21/89/27/1068218927.db2.gz YYDAZFLIUXRMOP-UHFFFAOYSA-N 0 3 497.647 0.120 20 0 JCADHN C[NH+]1CCC(CNC(=O)C[N-]S(=O)(=O)c2ccc(Cl)s2)(N2CCOCC2)CC1 ZINC001299364391 1070342562 /nfs/dbraw/zinc/34/25/62/1070342562.db2.gz ZQFNNLGRTOTDMZ-UHFFFAOYSA-N 0 3 451.014 0.593 20 0 JCADHN 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