smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cncc([C@H]2CCCN(C(=O)c3cc(C)nc(=O)[n-]3)C2)n1 ZINC000257290775 203015983 /nfs/dbraw/zinc/01/59/83/203015983.db2.gz QEHIJCCHBCVENC-LBPRGKRZSA-N -1 3 313.361 1.609 40 0 DDABHM CCOC(=O)Cc1c(C)nc(Cc2ccc(OC)cc2)[n-]c1=O ZINC000022113418 182309202 /nfs/dbraw/zinc/30/92/02/182309202.db2.gz WDCGZNLOEDYHNT-UHFFFAOYSA-N -1 3 316.357 1.783 40 0 DDABHM Cc1cc(C)nc(N2CCO[C@@H](c3cc(=O)[n-]c(C)n3)C2)n1 ZINC000257299004 291875682 /nfs/dbraw/zinc/87/56/82/291875682.db2.gz ROHQLWJTAQXQPI-CYBMUJFWSA-N -1 3 301.350 1.475 40 0 DDABHM COc1ccc([C@]2(OC)Oc3ccccc3C(=O)C2([O-])O)cc1 ZINC000004945947 286381101 /nfs/dbraw/zinc/38/11/01/286381101.db2.gz MUWFMAGTDJWRSG-KRWDZBQOSA-N -1 3 316.309 1.451 40 0 DDABHM CCC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000001579634 406673142 /nfs/dbraw/zinc/67/31/42/406673142.db2.gz UZHWJZICZBCMQG-JSGCOSHPSA-N -1 3 303.362 1.407 40 0 DDABHM CC(C)CC[C@]1(CCO)C(=O)N=C(Nc2ccccc2)[N-]C1=O ZINC000002035556 406682097 /nfs/dbraw/zinc/68/20/97/406682097.db2.gz YBUISMVAIRPIMC-UHFFFAOYSA-N -1 3 317.389 1.916 40 0 DDABHM [NH3+][C@H](CCC(=O)[N-]C(=O)c1ccc2ccccc2c1)C(=O)[O-] ZINC000020231646 406886101 /nfs/dbraw/zinc/88/61/01/406886101.db2.gz GJMSSCQMFSUWJD-CYBMUJFWSA-N -1 3 300.314 1.288 40 0 DDABHM C[C@@H]1C[C@H]1C(=O)N1CC[C@H](c2nc(-c3ccncc3)cc(=O)[n-]2)C1 ZINC000072397189 191149820 /nfs/dbraw/zinc/14/98/20/191149820.db2.gz HTAWPGRSPPKVGH-KWCYVHTRSA-N -1 3 324.384 1.804 40 0 DDABHM CCCN1CCc2c(cnc(N3CCOCC3)c2C(=O)[O-])C1 ZINC000096189221 283353379 /nfs/dbraw/zinc/35/33/79/283353379.db2.gz VXKZHRQTYDJAOK-UHFFFAOYSA-N -1 3 305.378 1.385 40 0 DDABHM O=C(c1ccsc1)N1CCOC[C@@H](Cc2cc(=O)[n-]cn2)C1 ZINC000257315915 203040852 /nfs/dbraw/zinc/04/08/52/203040852.db2.gz VDGKSNXMZDICDT-NSHDSACASA-N -1 3 319.386 1.575 40 0 DDABHM CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000001570253 406672701 /nfs/dbraw/zinc/67/27/01/406672701.db2.gz BQVUABVGYYSDCJ-HIFRSBDPSA-N -1 3 317.389 1.653 40 0 endogenous,in-man DDABHM O=c1[n-]c(N2CCCC2)nc2c1CN(Cc1cccs1)CC2 ZINC000012145345 406837536 /nfs/dbraw/zinc/83/75/36/406837536.db2.gz WBHMMBASIFDESZ-UHFFFAOYSA-N -1 3 316.430 1.990 40 0 DDABHM CC[C@@H](C)n1[n-]ccc1=NC(=O)[C@H](C)OC(=O)C1=COCCO1 ZINC000102391826 407322538 /nfs/dbraw/zinc/32/25/38/407322538.db2.gz PCRPRTALUZZHPK-CVQDRVJJSA-N -1 3 323.349 1.034 40 0 DDABHM Cc1cccc(C)c1N1C(=O)C[C@H](SC[C@H](N)C(=O)[O-])C1=O ZINC000100855840 407308390 /nfs/dbraw/zinc/30/83/90/407308390.db2.gz DHDHSPBGJVJFAN-QWRGUYRKSA-N -1 3 322.386 1.080 40 0 DDABHM CCNC(=O)C[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000006954053 352119111 /nfs/dbraw/zinc/11/91/11/352119111.db2.gz CEDKNMVPZWHMDH-UHFFFAOYSA-N -1 3 311.190 1.408 40 0 DDABHM O=C(c1ccsc1)N1CCO[C@H](CCc2cc(=O)[n-]cn2)C1 ZINC000257225088 202959204 /nfs/dbraw/zinc/95/92/04/202959204.db2.gz FETMZBYHYXMXGG-CYBMUJFWSA-N -1 3 319.386 1.718 40 0 DDABHM Cc1nc([C@H]2CN(Cc3ccnn3C(C)C)CCO2)cc(=O)[n-]1 ZINC000257269774 203000020 /nfs/dbraw/zinc/00/00/20/203000020.db2.gz MRILGLUETOTPKH-OAHLLOKOSA-N -1 3 317.393 1.842 40 0 DDABHM Cc1cccc(C)c1N1C(=O)C[C@@H](SC[C@H](N)C(=O)[O-])C1=O ZINC000016899683 182062856 /nfs/dbraw/zinc/06/28/56/182062856.db2.gz DHDHSPBGJVJFAN-WDEREUQCSA-N -1 3 322.386 1.080 40 0 DDABHM CC(C)[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000006358750 257218563 /nfs/dbraw/zinc/21/85/63/257218563.db2.gz LZDNBBYBDGBADK-UONOGXRCSA-N -1 3 303.362 1.263 40 0 endogenous,in-man DDABHM N=C(N[N-]S(=O)(=O)c1ccccc1)C(F)(F)C(F)(F)F ZINC000001697251 406675534 /nfs/dbraw/zinc/67/55/34/406675534.db2.gz FSSYSLVLIPAXLE-UHFFFAOYSA-N -1 3 317.239 1.644 40 0 DDABHM CC(C)C[C@H](NC(=O)OC(C)(C)C)C1(NCC(=O)[O-])COC1 ZINC000306145605 528567101 /nfs/dbraw/zinc/56/71/01/528567101.db2.gz KFEHDQQKAIZARR-NSHDSACASA-N -1 3 316.398 1.369 40 0 DDABHM CCOc1ccc([C@@H](C(=O)OC(C)(C)C)[C@H](N)C(=O)[O-])cc1 ZINC000087493271 185226665 /nfs/dbraw/zinc/22/66/65/185226665.db2.gz VZHGMEHEZUADHR-OLZOCXBDSA-N -1 3 309.362 1.923 40 0 DDABHM Cc1ccc(-n2nnnc2-c2cnc(=O)[n-]c2C(F)(F)F)cc1 ZINC000016311460 182039748 /nfs/dbraw/zinc/03/97/48/182039748.db2.gz IAAGTZXZHHCVJK-UHFFFAOYSA-N -1 3 322.250 1.740 40 0 DDABHM COc1ccccc1[C@H](C)NC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000019937537 182168152 /nfs/dbraw/zinc/16/81/52/182168152.db2.gz IQMACJBTECDQTN-JTQLQIEISA-N -1 3 315.373 1.815 40 0 DDABHM Cc1cc(C)nc(-n2nc3[n-]cc4c(c-3c2=O)CCCC4=O)n1 ZINC000014163959 291871693 /nfs/dbraw/zinc/87/16/93/291871693.db2.gz LDVNUBVKLRYGTL-UHFFFAOYSA-N -1 3 309.329 1.640 40 0 DDABHM C[C@@H](O)[C@@H](NCc1cnc(CCc2ccccc2)nc1)C(=O)[O-] ZINC000218769370 407524012 /nfs/dbraw/zinc/52/40/12/407524012.db2.gz JYXRSYBIXHWGRE-MLGOLLRUSA-N -1 3 315.373 1.185 40 0 DDABHM Cc1c[nH]nc1[C@H]1CCCCN1C(=O)c1cc(=O)[n-]c(=O)[nH]1 ZINC000257271799 407531266 /nfs/dbraw/zinc/53/12/66/407531266.db2.gz MZVPOBNZNYOGGM-SNVBAGLBSA-N -1 3 303.322 1.287 40 0 DDABHM [NH3+][C@H](CCCNc1nc(-c2ccccc2)cc(=O)[n-]1)C(=O)[O-] ZINC000004972493 181182437 /nfs/dbraw/zinc/18/24/37/181182437.db2.gz HPTVYAYAZFKLQF-LLVKDONJSA-N -1 3 302.334 1.041 40 0 DDABHM Cc1nc([C@H]2CN(C(=O)Cc3ccsc3)CCO2)cc(=O)[n-]1 ZINC000257273333 203001161 /nfs/dbraw/zinc/00/11/61/203001161.db2.gz NGDQHDLIMHVIPB-CYBMUJFWSA-N -1 3 319.386 1.695 40 0 DDABHM O=C(c1ccc2n[n-]nc2c1)N1CCC[C@@H](c2cnccn2)C1 ZINC000257300940 203026581 /nfs/dbraw/zinc/02/65/81/203026581.db2.gz RWHUKONFEXAMOE-GFCCVEGCSA-N -1 3 308.345 1.768 40 0 DDABHM CS(=O)(=O)c1cn[n-]c1C[C@@H]1CCCN(c2ccncn2)C1 ZINC000257334757 203056318 /nfs/dbraw/zinc/05/63/18/203056318.db2.gz YHGKSMSUUBVEFG-NSHDSACASA-N -1 3 321.406 1.062 40 0 DDABHM CS(=O)(=O)c1c[n-]nc1C[C@@H]1CCCN(c2ccncn2)C1 ZINC000257334757 203056322 /nfs/dbraw/zinc/05/63/22/203056322.db2.gz YHGKSMSUUBVEFG-NSHDSACASA-N -1 3 321.406 1.062 40 0 DDABHM CO[C@@H](C(=O)N1CCc2nc(C)[n-]c(=O)c2C1)c1ccccc1 ZINC000019576515 182130992 /nfs/dbraw/zinc/13/09/92/182130992.db2.gz XOCOSMXTGCLIIM-OAHLLOKOSA-N -1 3 313.357 1.351 40 0 DDABHM O=C([O-])[C@@H](N[C@H]1CCS(=O)(=O)C1)c1c[nH]c2ccccc21 ZINC000040165668 183042883 /nfs/dbraw/zinc/04/28/83/183042883.db2.gz IUYNKRBKKSUGHN-ZANVPECISA-N -1 3 308.359 1.070 40 0 DDABHM Cc1noc(C)c1S(=O)(=O)[N-]CCCOC1CCCC1 ZINC000057926024 184062745 /nfs/dbraw/zinc/06/27/45/184062745.db2.gz JVMHETNFSNNYNF-UHFFFAOYSA-N -1 3 302.396 1.919 40 0 DDABHM O=C([O-])COc1ccc(CN2CC[C@H](c3cc[nH]n3)C2)cc1 ZINC000257254447 407521448 /nfs/dbraw/zinc/52/14/48/407521448.db2.gz KDCIQPJUJKCXTF-ZDUSSCGKSA-N -1 3 301.346 1.863 40 0 DDABHM CNC(=O)[C@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000006259959 181323663 /nfs/dbraw/zinc/32/36/63/181323663.db2.gz SABLHRSVQBRNDF-LURJTMIESA-N -1 3 311.190 1.406 40 0 DDABHM O=C(NCc1cc(=O)[n-]c(-c2cccnc2)n1)c1ccncc1 ZINC000019340925 182116788 /nfs/dbraw/zinc/11/67/88/182116788.db2.gz GUQZNQNIUMNEIL-UHFFFAOYSA-N -1 3 307.313 1.157 40 0 DDABHM O=C(NC(=S)Nc1ncccc1[O-])c1ccc2c(c1)OCO2 ZINC000000568376 406655095 /nfs/dbraw/zinc/65/50/95/406655095.db2.gz HEXIAVLECYOFLK-UHFFFAOYSA-N -1 3 317.326 1.643 40 0 DDABHM CS(=O)(=O)[N-]c1cnn(COc2cccc(Cl)c2)c1 ZINC000002803637 406702155 /nfs/dbraw/zinc/70/21/55/406702155.db2.gz DCICGVQMTFCVMM-UHFFFAOYSA-N -1 3 301.755 1.945 40 0 DDABHM CN1CC[C@@]2(c3ccccc3)CCN(C(=O)CCC(=O)[O-])C[C@@H]12 ZINC000107805927 407380002 /nfs/dbraw/zinc/38/00/02/407380002.db2.gz DASZLFWEGVIPEO-QAPCUYQASA-N -1 3 316.401 1.726 40 0 DDABHM Cc1nc([C@H]2CN(C(=O)Cc3cccnc3)CCO2)cc(=O)[n-]1 ZINC000257207539 407494611 /nfs/dbraw/zinc/49/46/11/407494611.db2.gz BIFHVTOKWQJPHG-CQSZACIVSA-N -1 3 314.345 1.028 40 0 DDABHM O=C(c1c[nH]c(=O)[n-]c1=O)N1CCC[C@H](Cc2ccccn2)C1 ZINC000257251927 407519736 /nfs/dbraw/zinc/51/97/36/407519736.db2.gz JSWIRRAKIAHTDA-LLVKDONJSA-N -1 3 314.345 1.378 40 0 DDABHM CC(C)N1C(=O)CN([N-]C(=O)c2cc3c(s2)CCCC3)C1=O ZINC000005018978 277576433 /nfs/dbraw/zinc/57/64/33/277576433.db2.gz QZZAFIJXMTYXSY-UHFFFAOYSA-N -1 3 321.402 1.944 40 0 DDABHM Cc1c[nH]c([C@H]2CCCN(C(=O)c3cc(C)nc(=O)[n-]3)C2)n1 ZINC000257300421 203024997 /nfs/dbraw/zinc/02/49/97/203024997.db2.gz RUEJYRSETJHWRC-NSHDSACASA-N -1 3 301.350 1.542 40 0 DDABHM Cc1nc(CN2CCO[C@@H](CCc3cc(=O)[n-]cn3)C2)cs1 ZINC000257300820 203025547 /nfs/dbraw/zinc/02/55/47/203025547.db2.gz RVVKMIFPDGEHBM-AWEZNQCLSA-N -1 3 320.418 1.781 40 0 DDABHM CNc1cncc([C@H]2CCCN2C(=O)c2cc(C)nc(=O)[n-]2)n1 ZINC000257288491 203016357 /nfs/dbraw/zinc/01/63/57/203016357.db2.gz PUKAHGNKXHPKOE-GFCCVEGCSA-N -1 3 314.349 1.300 40 0 DDABHM CC1(C)[C@@H]2CC[C@@]1(C)C(=O)N([N-]C(=O)c1ccncc1)C2=O ZINC000003151212 406714715 /nfs/dbraw/zinc/71/47/15/406714715.db2.gz YBFKDDUDQWANQK-BZNIZROVSA-N -1 3 301.346 1.538 40 0 DDABHM O=C([O-])CCC(=O)N1CC2(C1)CCN(Cc1ccsc1)C2 ZINC000096202793 407249345 /nfs/dbraw/zinc/24/93/45/407249345.db2.gz YSAQPXNRZSKTIM-UHFFFAOYSA-N -1 3 308.403 1.647 40 0 DDABHM Cc1ccc(C)c(Cn2c(=S)[nH]c3c2c(=O)[n-]c(=O)n3C)c1 ZINC000100887249 407308658 /nfs/dbraw/zinc/30/86/58/407308658.db2.gz KPLAOHAUNRAZOT-UHFFFAOYSA-N -1 3 316.386 1.377 40 0 DDABHM CN1C(=O)CCC[C@H]2CN(C(=O)c3ccc([O-])cc3)CC[C@H]21 ZINC000257228657 407505700 /nfs/dbraw/zinc/50/57/00/407505700.db2.gz FUSYHGZZRVSZCZ-DZGCQCFKSA-N -1 3 302.374 1.865 40 0 DDABHM C[C@@H](O)[C@H](NCc1cnc(CCc2ccccc2)nc1)C(=O)[O-] ZINC000218769536 407526316 /nfs/dbraw/zinc/52/63/16/407526316.db2.gz JYXRSYBIXHWGRE-WBMJQRKESA-N -1 3 315.373 1.185 40 0 DDABHM CC(C)n1c(=O)[n-]c(=O)c2c3c(cnc21)C(=O)CC(C)(C)C3 ZINC000019818772 278121574 /nfs/dbraw/zinc/12/15/74/278121574.db2.gz PNMBRMPDBYRSMP-UHFFFAOYSA-N -1 3 301.346 1.821 40 0 DDABHM CC1=C[C@@]([O-])(C(F)(F)F)N(S(=O)(=O)c2ccccc2)N1 ZINC000004848501 181162446 /nfs/dbraw/zinc/16/24/46/181162446.db2.gz NMRCBEJUWYLOTG-SNVBAGLBSA-N -1 3 308.281 1.708 40 0 DDABHM Cc1cc(C)nc(N2CCO[C@@H](CCc3cc(=O)[n-]cn3)C2)n1 ZINC000257326488 203051376 /nfs/dbraw/zinc/05/13/76/203051376.db2.gz WXJPIFYKNWTWJP-AWEZNQCLSA-N -1 3 315.377 1.427 40 0 DDABHM Cc1nc2c(c(=O)[n-]1)CCN(Cc1cc(F)cc(F)c1)CC2 ZINC000019286419 182112439 /nfs/dbraw/zinc/11/24/39/182112439.db2.gz GAGPUAKWSSIEKF-UHFFFAOYSA-N -1 3 305.328 1.957 40 0 DDABHM C[C@H](NC(=O)c1cccnc1)c1cc(=O)[n-]c(-c2cccnc2)n1 ZINC000019458465 182124039 /nfs/dbraw/zinc/12/40/39/182124039.db2.gz ALWXUPJIUVVZNA-NSHDSACASA-N -1 3 321.340 1.718 40 0 DDABHM Cc1ccc(N2C(=O)C[C@@H](SC[C@@H](N)C(=O)[O-])C2=O)c(C)c1 ZINC000019765581 182144666 /nfs/dbraw/zinc/14/46/66/182144666.db2.gz QXYDEVOURBANIZ-ZYHUDNBSSA-N -1 3 322.386 1.080 40 0 DDABHM COc1ccc(CN2CCc3nc(C)[n-]c(=O)c3C2)cc1OC ZINC000012733002 406850716 /nfs/dbraw/zinc/85/07/16/406850716.db2.gz DHPJMPRNVBLODX-UHFFFAOYSA-N -1 3 315.373 1.654 40 0 DDABHM Cc1cc(C)nc([C@@H]2CCN(C(=O)c3cc(C)nc(=O)[n-]3)C2)n1 ZINC000257333071 407533890 /nfs/dbraw/zinc/53/38/90/407533890.db2.gz YAAIQMJYWRQMOY-GFCCVEGCSA-N -1 3 313.361 1.527 40 0 DDABHM CCNc1snc2c1c(=O)[n-]c(=O)n2Cc1ccccc1 ZINC000001866001 276271878 /nfs/dbraw/zinc/27/18/78/276271878.db2.gz MWGSAYPAFJYDFO-UHFFFAOYSA-N -1 3 302.359 1.626 40 0 DDABHM Cc1nc(C(=O)N2CCOC[C@@H]2c2cc(=O)[n-]c(C)n2)co1 ZINC000257308264 302551939 /nfs/dbraw/zinc/55/19/39/302551939.db2.gz TWCQRMXZTKXEBD-GFCCVEGCSA-N -1 3 304.306 1.001 40 0 DDABHM CSCC[C@@H](CO)NC(=O)c1c[n-]c2c(F)cccc2c1=O ZINC000604418546 359748644 /nfs/dbraw/zinc/74/86/44/359748644.db2.gz PSVBDFZRVHUMFM-VIFPVBQESA-N -1 3 324.377 1.511 40 0 DDABHM Cc1cn(C)c([C@@H]2CCCN2C(=O)c2ccc3n[n-]nc3c2)n1 ZINC000257277472 203005918 /nfs/dbraw/zinc/00/59/18/203005918.db2.gz NYCUFIKIPCYPBG-AWEZNQCLSA-N -1 3 310.361 1.977 40 0 DDABHM CC(C)C(=O)N1CCC(c2nc3c(c(=O)[n-]2)CCN(C)C3)CC1 ZINC000019085360 182104687 /nfs/dbraw/zinc/10/46/87/182104687.db2.gz ZGINZHNUCDZOHA-UHFFFAOYSA-N -1 3 318.421 1.532 40 0 DDABHM CCc1cc(C[N-]S(=O)(=O)c2cn(C(C)C)nc2C)on1 ZINC000019522834 182127476 /nfs/dbraw/zinc/12/74/76/182127476.db2.gz SNCFBJSAKPXYBS-UHFFFAOYSA-N -1 3 312.395 1.801 40 0 DDABHM CCc1cc(C(=O)N2CCC[C@@H]2c2nc(CC)cc(=O)[n-]2)no1 ZINC000019522545 182127563 /nfs/dbraw/zinc/12/75/63/182127563.db2.gz 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ZINC000087493270 185226643 /nfs/dbraw/zinc/22/66/43/185226643.db2.gz VZHGMEHEZUADHR-STQMWFEESA-N -1 3 309.362 1.923 40 0 DDABHM COCC(=O)N1CCC[C@H]1c1csc([N-]c2cnccn2)n1 ZINC000072384786 191144600 /nfs/dbraw/zinc/14/46/00/191144600.db2.gz JBTOEZNULMFUFB-NSHDSACASA-N -1 3 319.390 1.987 40 0 DDABHM COC(=O)c1ccccc1NC(=O)Cc1c(C)nc(C)[n-]c1=O ZINC000019937457 182166992 /nfs/dbraw/zinc/16/69/92/182166992.db2.gz YMNRPYKEBJGJBM-UHFFFAOYSA-N -1 3 315.329 1.355 40 0 DDABHM CS(=O)(=O)c1cn[n-]c1[C@@H]1CCCCN1Cc1c[nH]cn1 ZINC000257206644 407492896 /nfs/dbraw/zinc/49/28/96/407492896.db2.gz BEJDLJRJLMVNBR-NSHDSACASA-N -1 3 309.395 1.264 40 0 DDABHM CS(=O)(=O)c1c[n-]nc1[C@@H]1CCCCN1Cc1c[nH]cn1 ZINC000257206644 407492905 /nfs/dbraw/zinc/49/29/05/407492905.db2.gz BEJDLJRJLMVNBR-NSHDSACASA-N -1 3 309.395 1.264 40 0 DDABHM CNc1cc(C)nc([C@H]2CN(C(=O)CCC(=O)[O-])CCO2)c1 ZINC000257231703 407507633 /nfs/dbraw/zinc/50/76/33/407507633.db2.gz GHWXSESCGKGRPE-CYBMUJFWSA-N -1 3 307.350 1.196 40 0 DDABHM 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O=C([O-])[C@H]1[C@@H](C(=O)Nc2ccc3c(c2)CCC3)[C@H]2CC[C@@H]1O2 ZINC000017030666 182068790 /nfs/dbraw/zinc/06/87/90/182068790.db2.gz DIEFOYIXBBLDHW-CBBWQLFWSA-N -1 3 301.342 1.992 40 0 DDABHM O=C([O-])[C@@H](CC(=O)Nc1ccc(F)cc1)NCc1ccccn1 ZINC000000202834 406631946 /nfs/dbraw/zinc/63/19/46/406631946.db2.gz RFYDVPHMANAHOL-CQSZACIVSA-N -1 3 317.320 1.792 40 0 DDABHM Cc1cnc([C@@H]2CCCN(C(=O)c3c[nH]c(=O)[n-]c3=O)C2)s1 ZINC000257244874 407516078 /nfs/dbraw/zinc/51/60/78/407516078.db2.gz INEGUMRHXQDJAN-SECBINFHSA-N -1 3 320.374 1.673 40 0 DDABHM Cc1nc([C@@H]2CN(C(=O)c3cncs3)CCO2)cc(=O)[n-]1 ZINC000257244959 407517890 /nfs/dbraw/zinc/51/78/90/407517890.db2.gz INMSHXWGANPLKP-JTQLQIEISA-N -1 3 306.347 1.161 40 0 DDABHM Cc1nc([C@@H]2CN(Cc3ncccc3F)CCO2)cc(=O)[n-]1 ZINC000257251692 407519634 /nfs/dbraw/zinc/51/96/34/407519634.db2.gz JRURXHJFLLRXEY-AWEZNQCLSA-N -1 3 304.325 1.598 40 0 DDABHM O=c1cc(CC[C@@H]2CN(Cc3ccc(F)cn3)CCO2)nc[n-]1 ZINC000257268476 407530971 /nfs/dbraw/zinc/53/09/71/407530971.db2.gz MLVSFEPWZULPLX-OAHLLOKOSA-N -1 3 318.352 1.550 40 0 DDABHM C[C@@H]1C[C@@H]1C(=O)N1CC[C@H](c2nc(-c3ccncc3)cc(=O)[n-]2)C1 ZINC000072397187 191150293 /nfs/dbraw/zinc/15/02/93/191150293.db2.gz HTAWPGRSPPKVGH-XBFCOCLRSA-N -1 3 324.384 1.804 40 0 DDABHM COC(OC)[C@@]1(CCc2ccc(Cl)cc2)NC(=O)[N-]C1=O ZINC000001690530 180888276 /nfs/dbraw/zinc/88/82/76/180888276.db2.gz DGWTUFRYSKHIIK-AWEZNQCLSA-N -1 3 312.753 1.470 40 0 DDABHM CCCN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1ccco1 ZINC000071980295 283321766 /nfs/dbraw/zinc/32/17/66/283321766.db2.gz PHUWZIHQQDBDOU-GFCCVEGCSA-N -1 3 322.361 1.407 40 0 DDABHM Cc1nc([C@H]2CN(C(=O)c3cscn3)CCO2)cc(=O)[n-]1 ZINC000257340226 203063617 /nfs/dbraw/zinc/06/36/17/203063617.db2.gz ZFDIKFSLWDYMNE-LLVKDONJSA-N -1 3 306.347 1.161 40 0 DDABHM Cc1ccc(N2CCC[C@H](c3[n-]ncc3S(C)(=O)=O)C2)nc1 ZINC000257343080 203065143 /nfs/dbraw/zinc/06/51/43/203065143.db2.gz ZRKIYUYUVTUEIJ-LBPRGKRZSA-N -1 3 320.418 1.901 40 0 DDABHM Cc1ccc(N2CCC[C@H](c3n[n-]cc3S(C)(=O)=O)C2)nc1 ZINC000257343080 203065147 /nfs/dbraw/zinc/06/51/47/203065147.db2.gz ZRKIYUYUVTUEIJ-LBPRGKRZSA-N -1 3 320.418 1.901 40 0 DDABHM C[C@@H](NC(=O)C[C@@H]1C=CCC1)c1cc(=O)[n-]c(N2CCCC2)n1 ZINC000019458320 182123474 /nfs/dbraw/zinc/12/34/74/182123474.db2.gz HQZPBZCRGFEWTB-CHWSQXEVSA-N -1 3 316.405 1.904 40 0 DDABHM Cc1noc(C)c1S(=O)(=O)[N-]CCOc1ccc(C)cc1 ZINC000007215815 406753359 /nfs/dbraw/zinc/75/33/59/406753359.db2.gz VHQXPVQHQOBOBA-UHFFFAOYSA-N -1 3 310.375 1.957 40 0 DDABHM O=C(c1ccc2n[n-]nc2c1)N1CCC[C@@H](c2ccnc(=O)[nH]2)C1 ZINC000257239818 407514317 /nfs/dbraw/zinc/51/43/17/407514317.db2.gz HQXTUGCVKNGWDF-LLVKDONJSA-N -1 3 324.344 1.473 40 0 DDABHM CCNC(=O)[C@@H](C)[N-]S(=O)(=O)c1cc(Cl)ccc1OC ZINC000264225859 408412737 /nfs/dbraw/zinc/41/27/37/408412737.db2.gz WTFHKBXTIUWJPM-MRVPVSSYSA-N -1 3 320.798 1.152 40 0 DDABHM CN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1ccccc1 ZINC000071979960 289899233 /nfs/dbraw/zinc/89/92/33/289899233.db2.gz KJNLPHCYUMONEZ-ZDUSSCGKSA-N -1 3 304.346 1.034 40 0 DDABHM Cc1nc(C[N-]S(=O)(=O)Cc2ccc(Cl)cc2)no1 ZINC000019286073 182111532 /nfs/dbraw/zinc/11/15/32/182111532.db2.gz DWMKIGSCJLHAIV-UHFFFAOYSA-N -1 3 301.755 1.651 40 0 DDABHM CNc1cc([C@@H]2CCCN2C(=O)c2c[nH]c(=O)[n-]c2=O)ccn1 ZINC000257205872 407493508 /nfs/dbraw/zinc/49/35/08/407493508.db2.gz BAXQJSPDVZKUNX-NSHDSACASA-N -1 3 315.333 1.302 40 0 DDABHM O=C(c1cccs1)N1CCOC[C@@H](Cc2cc(=O)[n-]cn2)C1 ZINC000257268481 407528684 /nfs/dbraw/zinc/52/86/84/407528684.db2.gz MLWAORWEILKGKB-NSHDSACASA-N -1 3 319.386 1.575 40 0 DDABHM Cc1cc(C(=O)N2CCOC[C@@H]2c2cc(=O)[n-]c(C)n2)on1 ZINC000257327875 407532014 /nfs/dbraw/zinc/53/20/14/407532014.db2.gz XDCVCODVMONFEP-LLVKDONJSA-N -1 3 304.306 1.001 40 0 DDABHM CN(C)[C@@H](CNC(=O)[C@H]1[C@@H](C(=O)[O-])C1(C)C)c1ccccc1 ZINC000071281737 331921567 /nfs/dbraw/zinc/92/15/67/331921567.db2.gz RYMZCSDNXOHGBH-MJBXVCDLSA-N -1 3 304.390 1.762 40 0 DDABHM O=C([O-])[C@@H](CC(=O)Nc1ccc(F)cc1)NCc1cccnc1 ZINC000004139378 181078117 /nfs/dbraw/zinc/07/81/17/181078117.db2.gz OCJLHIKHGMXYKZ-CQSZACIVSA-N -1 3 317.320 1.792 40 0 DDABHM O=C(C1CC1)N1CC[C@@H](c2nc(-c3ccccn3)cc(=O)[n-]2)C1 ZINC000019402517 182121720 /nfs/dbraw/zinc/12/17/20/182121720.db2.gz NESFXRUOXHGCFY-GFCCVEGCSA-N -1 3 310.357 1.558 40 0 DDABHM COCCCNC(=O)c1ccc([N-]S(C)(=O)=O)c(Cl)c1 ZINC000022533271 182325893 /nfs/dbraw/zinc/32/58/93/182325893.db2.gz RAHRYROHTKBSGX-UHFFFAOYSA-N -1 3 320.798 1.478 40 0 DDABHM C[C@@]1([N-]C(=S)OCCCCCCO)CCS(=O)(=O)C1 ZINC000040167922 257129780 /nfs/dbraw/zinc/12/97/80/257129780.db2.gz IZVALEUTXIDRHU-GFCCVEGCSA-N -1 3 309.453 1.007 40 0 DDABHM CS(=O)(=O)c1cn[n-]c1[C@H]1CCN(Cc2cncs2)C1 ZINC000257324602 407534881 /nfs/dbraw/zinc/53/48/81/407534881.db2.gz WPJYMILJRULRCO-VIFPVBQESA-N -1 3 312.420 1.259 40 0 DDABHM CS(=O)(=O)c1c[n-]nc1[C@H]1CCN(Cc2cncs2)C1 ZINC000257324602 407534887 /nfs/dbraw/zinc/53/48/87/407534887.db2.gz WPJYMILJRULRCO-VIFPVBQESA-N -1 3 312.420 1.259 40 0 DDABHM CCC(=O)NCC[C@@]12CCCC[C@@H]1c1c([nH]c(=O)[n-]c1=O)O2 ZINC000257279174 278569116 /nfs/dbraw/zinc/56/91/16/278569116.db2.gz OFIXHYLPZUDXKO-PSLIRLAXSA-N -1 3 307.350 1.593 40 0 DDABHM [NH3+][C@@H](CCC(=O)[N-]C(=O)c1cccc2ccccc21)C(=O)[O-] ZINC000082048678 192353255 /nfs/dbraw/zinc/35/32/55/192353255.db2.gz HBFLDCKOTCDLJS-ZDUSSCGKSA-N -1 3 300.314 1.288 40 0 DDABHM Cc1cc(C)nc([N-]c2cncc([C@H]3CCCN3CCO)n2)n1 ZINC000072383049 191142036 /nfs/dbraw/zinc/14/20/36/191142036.db2.gz DOSGNSWPIHFPRR-CQSZACIVSA-N -1 3 314.393 1.756 40 0 DDABHM CCn1cc(CN2CCO[C@@H](c3cc(=O)[n-]c(C)n3)C2)c(C)n1 ZINC000257283116 203010358 /nfs/dbraw/zinc/01/03/58/203010358.db2.gz OWUXFAGRNGVHIP-OAHLLOKOSA-N -1 3 317.393 1.589 40 0 DDABHM Cc1ncsc1CN1CCOC[C@@H]1c1cc(=O)[n-]c(C)n1 ZINC000257244698 407512326 /nfs/dbraw/zinc/51/23/26/407512326.db2.gz IMKPHPBEPDJFGW-GFCCVEGCSA-N -1 3 306.391 1.829 40 0 DDABHM CO[C@@H]1COC[C@@H](N(C)Cc2ccccc2C(=O)[O-])[C@@H]1OC ZINC000585291729 354826718 /nfs/dbraw/zinc/82/67/18/354826718.db2.gz SLHDAZWWGVPDPU-KFWWJZLASA-N -1 3 309.362 1.245 40 0 DDABHM Cc1nc([C@H]2COCCN2C(=O)Cc2cccs2)cc(=O)[n-]1 ZINC000257298855 203024277 /nfs/dbraw/zinc/02/42/77/203024277.db2.gz RNNBNCAEYPDCJS-CYBMUJFWSA-N -1 3 319.386 1.695 40 0 DDABHM CCN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1cccs1 ZINC000071980141 285192917 /nfs/dbraw/zinc/19/29/17/285192917.db2.gz VKAWVJCCVIKRPW-NSHDSACASA-N -1 3 324.402 1.486 40 0 DDABHM O=C1[N-]C(=O)[C@]2(C=C(c3ccccc3)[C@@](O)(c3ccccc3)C2)N1 ZINC000001665214 406675515 /nfs/dbraw/zinc/67/55/15/406675515.db2.gz ACFQAMIVTKFUQT-MOPGFXCFSA-N -1 3 320.348 1.940 40 0 DDABHM CCc1ccccc1N1C(=O)C[C@H](SC[C@H](N)C(=O)[O-])C1=O ZINC000000257824 406637697 /nfs/dbraw/zinc/63/76/97/406637697.db2.gz NDGHKFVGMXQVJA-JQWIXIFHSA-N -1 3 322.386 1.026 40 0 DDABHM Cn1c(=O)[n-]c(=O)c(N=O)c1NC(=O)Nc1cccc(Cl)c1 ZINC000006925439 406743910 /nfs/dbraw/zinc/74/39/10/406743910.db2.gz IPWJIBMQNASYPW-UHFFFAOYSA-N -1 3 323.696 1.769 40 0 DDABHM COCC[NH2+][C@H](CC(=O)Nc1cc(Cl)ccc1[O-])C(=O)[O-] ZINC000010186449 406819237 /nfs/dbraw/zinc/81/92/37/406819237.db2.gz JYIMPXYAVIFEDY-SNVBAGLBSA-N -1 3 316.741 1.063 40 0 DDABHM CCCn1ccnc1CN1CCO[C@@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000257208377 407493730 /nfs/dbraw/zinc/49/37/30/407493730.db2.gz BLYIHQSJKIJTLN-CQSZACIVSA-N -1 3 317.393 1.671 40 0 DDABHM CC[C@H](C)[C@@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027806 574415144 /nfs/dbraw/zinc/41/51/44/574415144.db2.gz BVRPESWOSNFUCJ-COLVAYQJSA-N -1 3 317.389 1.653 40 0 endogenous,in-vitro DDABHM C[C@@H]1C[C@@H]1C(=O)N1CC[C@@H](c2nc(-c3ccncc3)cc(=O)[n-]2)C1 ZINC000019462740 352168953 /nfs/dbraw/zinc/16/89/53/352168953.db2.gz HTAWPGRSPPKVGH-BNOWGMLFSA-N -1 3 324.384 1.804 40 0 DDABHM Cc1noc(C)c1C(=O)N1CCO[C@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000257299463 203022421 /nfs/dbraw/zinc/02/24/21/203022421.db2.gz RQDJXLGVSZHVAR-LBPRGKRZSA-N -1 3 318.333 1.309 40 0 DDABHM CCN(CC)c1nc(CCn2ncc3c2CCCC3)cc(=O)[n-]1 ZINC000019526511 182128502 /nfs/dbraw/zinc/12/85/02/182128502.db2.gz CCNGKKHFATUVTI-UHFFFAOYSA-N -1 3 315.421 1.934 40 0 DDABHM CN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1cccs1 ZINC000071979990 406871066 /nfs/dbraw/zinc/87/10/66/406871066.db2.gz XYXBSTVYYYIMMH-JTQLQIEISA-N -1 3 310.375 1.096 40 0 DDABHM CN1CCC2(CC1)OC[C@@H](C(=O)[O-])N2C(=O)c1cccc(F)c1 ZINC000071980025 406871464 /nfs/dbraw/zinc/87/14/64/406871464.db2.gz OMEDEYFEMWDVSR-ZDUSSCGKSA-N -1 3 322.336 1.173 40 0 DDABHM CC(=O)N[C@H]1CCCN(CC(=O)[O-])[C@H]1Cc1cccc(F)c1 ZINC000585275037 354819456 /nfs/dbraw/zinc/81/94/56/354819456.db2.gz UNENBTSNLSPCTD-GJZGRUSLSA-N -1 3 308.353 1.422 40 0 DDABHM COC(=O)c1cc([N-]C(=O)c2coc(C)n2)cc(C(=O)OC)c1 ZINC000022538451 182325733 /nfs/dbraw/zinc/32/57/33/182325733.db2.gz IOILEHHJRJGKDV-UHFFFAOYSA-N -1 3 318.285 1.809 40 0 DDABHM CC(C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000002047221 406680935 /nfs/dbraw/zinc/68/09/35/406680935.db2.gz LZDNBBYBDGBADK-KBPBESRZSA-N -1 3 303.362 1.263 40 0 endogenous,in-man DDABHM CCc1ccc(NC(=O)C[C@@H](C(=O)[O-])N2CCN(C)CC2)cc1 ZINC000022584870 406891092 /nfs/dbraw/zinc/89/10/92/406891092.db2.gz SXCNHQCZHDVGLZ-HNNXBMFYSA-N -1 3 319.405 1.278 40 0 DDABHM Cc1ncoc1C(=O)N1CCO[C@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000257224020 407504815 /nfs/dbraw/zinc/50/48/15/407504815.db2.gz DZYAGMKYPNTYBF-NSHDSACASA-N -1 3 304.306 1.001 40 0 DDABHM Cc1ncsc1C(=O)N1CCOC[C@@H]1c1cc(=O)[n-]c(C)n1 ZINC000257320852 407533847 /nfs/dbraw/zinc/53/38/47/407533847.db2.gz VYWGMLOWWCFONK-LLVKDONJSA-N -1 3 320.374 1.469 40 0 DDABHM CN(C(=O)OCc1ccccc1)[C@H]1CCCN(CC(=O)[O-])C1 ZINC000079413673 185170475 /nfs/dbraw/zinc/17/04/75/185170475.db2.gz ZDTWCOHNTQPTJW-AWEZNQCLSA-N -1 3 306.362 1.804 40 0 DDABHM CN(C(=O)OCc1ccccc1)[C@@H]1CCCN(CC(=O)[O-])C1 ZINC000079413667 185170516 /nfs/dbraw/zinc/17/05/16/185170516.db2.gz ZDTWCOHNTQPTJW-CQSZACIVSA-N -1 3 306.362 1.804 40 0 DDABHM Cc1nc([C@@H]2CN(C(=O)Cc3cccnc3)CCO2)cc(=O)[n-]1 ZINC000257207538 202944249 /nfs/dbraw/zinc/94/42/49/202944249.db2.gz BIFHVTOKWQJPHG-AWEZNQCLSA-N -1 3 314.345 1.028 40 0 DDABHM C[C@@H]1CCCC[C@@H]1N1C(=O)CN([N-]C(=O)c2cccnc2)C1=O ZINC000019496148 182125444 /nfs/dbraw/zinc/12/54/44/182125444.db2.gz SRMXLJMVSFNUST-YPMHNXCESA-N -1 3 316.361 1.569 40 0 DDABHM COCCNC(=O)Cc1cnc(-c2ccc(Cl)cc2)[n-]c1=O ZINC000019937572 182167856 /nfs/dbraw/zinc/16/78/56/182167856.db2.gz JYQWADMNJOAMJJ-UHFFFAOYSA-N -1 3 321.764 1.395 40 0 DDABHM O=C(Nc1ccccc1-c1n[n-]c(=S)[nH]c1=O)C(F)(F)F ZINC000008655813 406792945 /nfs/dbraw/zinc/79/29/45/406792945.db2.gz OZQNVCWAOORAGI-UHFFFAOYSA-N -1 3 316.264 1.621 40 0 DDABHM O=c1[n-]c(N2CCCC2)nc2c1CN(Cc1ccncc1)CC2 ZINC000012144565 406836586 /nfs/dbraw/zinc/83/65/86/406836586.db2.gz NUKKKEXVVVSAHE-UHFFFAOYSA-N -1 3 311.389 1.323 40 0 DDABHM CN1CC[C@]2(c3ccccc3)CCN(C(=O)CCC(=O)[O-])C[C@H]12 ZINC000096083402 407236425 /nfs/dbraw/zinc/23/64/25/407236425.db2.gz DASZLFWEGVIPEO-MAUKXSAKSA-N -1 3 316.401 1.726 40 0 DDABHM C[C@@H]1CCC[C@H](O)CC(=O)Cc2cc([O-])cc(O)c2C(=O)O1 ZINC000015274351 287492592 /nfs/dbraw/zinc/49/25/92/287492592.db2.gz TXFYYWHRTDECTR-KOLCDFICSA-N -1 3 308.330 1.690 40 0 biogenic,in-vitro DDABHM CC(=O)O[C@H]1C=CC[C@@H]2C(=O)c3c([O-])cccc3[C@](C)(O)[C@H]12 ZINC000005028860 278221873 /nfs/dbraw/zinc/22/18/73/278221873.db2.gz LVMQQXVLRIZFOF-MSMFTSAESA-N -1 3 302.326 1.920 40 0 DDABHM CC[C@H](C)[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000050027326 574415018 /nfs/dbraw/zinc/41/50/18/574415018.db2.gz BVRPESWOSNFUCJ-VQISRLSMSA-N -1 3 317.389 1.653 40 0 endogenous,in-vitro DDABHM COc1cc(C(=S)N2CCN(C)CC2)cc(Cl)c1[O-] ZINC000008091782 352130823 /nfs/dbraw/zinc/13/08/23/352130823.db2.gz RBKZASDEQVKQAK-UHFFFAOYSA-N -1 3 300.811 1.977 40 0 DDABHM Cc1cc(=O)oc2cc(NC(=O)[C@@H](N)CCC(=O)[O-])ccc12 ZINC000002510081 406689278 /nfs/dbraw/zinc/68/92/78/406689278.db2.gz USALUSONPMPEKY-NSHDSACASA-N -1 3 304.302 1.232 40 0 DDABHM COCCNC(=O)c1c[n-]c2cc3c(cc2c1=O)OCCO3 ZINC000012498409 406846586 /nfs/dbraw/zinc/84/65/86/406846586.db2.gz CWHHXNNJWRETSN-UHFFFAOYSA-N -1 3 304.302 1.088 40 0 DDABHM CS(=O)(=O)[N-]c1cnn(-c2cnn(Cc3ccccc3)c2)c1 ZINC000036621107 406981820 /nfs/dbraw/zinc/98/18/20/406981820.db2.gz HTAXIGXWBUQSGS-UHFFFAOYSA-N -1 3 317.374 1.489 40 0 DDABHM Cc1ccc(C)c(NC(=O)C([O-])=CC(=O)[C@@H]2CCOC2=O)c1 ZINC000102981040 407329787 /nfs/dbraw/zinc/32/97/87/407329787.db2.gz DNUROYBYTJZZAQ-NSHDSACASA-N -1 3 303.314 1.333 40 0 DDABHM Cc1ccc(C)c(NC(=O)C(=O)C=C([O-])[C@@H]2CCOC2=O)c1 ZINC000102981040 407329790 /nfs/dbraw/zinc/32/97/90/407329790.db2.gz DNUROYBYTJZZAQ-NSHDSACASA-N -1 3 303.314 1.333 40 0 DDABHM CNc1cc([C@H]2CCCN2C(=O)c2cc(C)nc(=O)[n-]2)ccn1 ZINC000257218573 407500238 /nfs/dbraw/zinc/50/02/38/407500238.db2.gz DDPMUCGCFWHMLN-CYBMUJFWSA-N -1 3 313.361 1.905 40 0 DDABHM C[C@@]([NH3+])(CC([O-])(C(F)(F)Cl)C(F)(F)Cl)C(=O)[O-] ZINC000006442030 297840151 /nfs/dbraw/zinc/84/01/51/297840151.db2.gz OMRIVBPYBDNNKV-SCSAIBSYSA-N -1 3 302.051 1.573 40 0 DDABHM Cc1c[nH]c([C@@H]2CN(C(=O)c3ccc4n[n-]nc4c3)CCO2)n1 ZINC000585181427 354817683 /nfs/dbraw/zinc/81/76/83/354817683.db2.gz GVHDWDIYSWVSSX-ZDUSSCGKSA-N -1 3 312.333 1.203 40 0 DDABHM CSCCc1c([O-])nc(N)n1C(=O)OCc1ccccc1 ZINC000006425208 181339774 /nfs/dbraw/zinc/33/97/74/181339774.db2.gz CAIGUFPOGWHYQQ-NSHDSACASA-N -1 3 307.375 1.602 40 0 DDABHM Cc1cccc(N2C(=O)C[C@@H](SC[C@H](N)C(=O)[O-])C2=O)c1C ZINC000016899631 182063142 /nfs/dbraw/zinc/06/31/42/182063142.db2.gz UEVMKVWSABEJEG-CMPLNLGQSA-N -1 3 322.386 1.080 40 0 DDABHM CC[C@H](NC(=O)c1cc(=O)[n-]c(C)n1)c1ccc(OC)cc1 ZINC000019500504 182126264 /nfs/dbraw/zinc/12/62/64/182126264.db2.gz RIXZWGDLSSMZIX-ZDUSSCGKSA-N -1 3 301.346 1.968 40 0 DDABHM C[C@H](NC(=O)c1ccncc1)c1cc(=O)[n-]c(-c2cccnc2)n1 ZINC000019458469 182123863 /nfs/dbraw/zinc/12/38/63/182123863.db2.gz ANHYAULLBCWEQB-NSHDSACASA-N -1 3 321.340 1.718 40 0 DDABHM COCCCNC(=O)c1ccc([N-]S(C)(=O)=O)cc1Cl ZINC000020111227 182187479 /nfs/dbraw/zinc/18/74/79/182187479.db2.gz BKGNEJRDZFFSNA-UHFFFAOYSA-N -1 3 320.798 1.478 40 0 DDABHM O=c1[n-]c(C2CCOCC2)nc2nc(Br)cnc12 ZINC000225733595 296523942 /nfs/dbraw/zinc/52/39/42/296523942.db2.gz ADSWVUXWDPRKKM-UHFFFAOYSA-N -1 3 311.139 1.370 40 0 DDABHM O=C([O-])c1cn(C2CC2)c2cc(N3CCNCC3)ccc2c1=O ZINC000003617733 406718810 /nfs/dbraw/zinc/71/88/10/406718810.db2.gz IWQJEAWVHIBCDP-UHFFFAOYSA-N -1 3 313.357 1.444 40 0 in-vitro DDABHM O=c1[n-]n(-c2ccc(Br)cc2)c(=O)c2cccnc12 ZINC000016430824 406882916 /nfs/dbraw/zinc/88/29/16/406882916.db2.gz UEUXAGIXGFLDGZ-UHFFFAOYSA-N -1 3 318.130 1.837 40 0 DDABHM COCCNC(=O)c1ccc([N-]S(C)(=O)=O)cc1Cl ZINC000030857609 406935369 /nfs/dbraw/zinc/93/53/69/406935369.db2.gz MEZGQNFPJAVHCO-UHFFFAOYSA-N -1 3 306.771 1.088 40 0 DDABHM O=S(=O)([N-]c1ccccc1Cl)[C@H]1CCS(=O)(=O)C1 ZINC000575419561 422296946 /nfs/dbraw/zinc/29/69/46/422296946.db2.gz QBRFYYDNZGBQPI-QMMMGPOBSA-N -1 3 309.796 1.269 40 0 DDABHM CC(C)CCn1c(=O)[n-]c(=O)c2c3c(cnc21)C(=O)C[C@H](C)C3 ZINC000019818746 275880738 /nfs/dbraw/zinc/88/07/38/275880738.db2.gz JJNWHNOJVXUBDJ-SNVBAGLBSA-N -1 3 315.373 1.896 40 0 DDABHM C=CCc1cc(/C=C(/C#N)C(=O)NC(N)=O)cc(OCC)c1[O-] ZINC000006958643 352119392 /nfs/dbraw/zinc/11/93/92/352119392.db2.gz ZIHGIZKVSHPFBS-GHXNOFRVSA-N -1 3 315.329 1.621 40 0 DDABHM C[C@@H](c1cccs1)c1noc([C@H](C)[N-]S(C)(=O)=O)n1 ZINC000273750731 211026094 /nfs/dbraw/zinc/02/60/94/211026094.db2.gz BBMZHNFAEBYUNA-YUMQZZPRSA-N -1 3 301.393 1.893 40 0 DDABHM Cc1nc([N-]c2nncs2)cc([C@@H]2CCCN2C(=O)CN)n1 ZINC000257238054 407510591 /nfs/dbraw/zinc/51/05/91/407510591.db2.gz HJJLLNTXPRFLCQ-JTQLQIEISA-N -1 3 319.394 1.002 40 0 DDABHM C[C@@H]1C[C@H]1C(=O)N1CC[C@@H](c2nc(-c3ccncc3)cc(=O)[n-]2)C1 ZINC000019462744 352169092 /nfs/dbraw/zinc/16/90/92/352169092.db2.gz HTAWPGRSPPKVGH-MRVWCRGKSA-N -1 3 324.384 1.804 40 0 DDABHM CCc1cc(C[N-]S(=O)(=O)c2cn(C(F)F)nc2C)on1 ZINC000019522835 182127569 /nfs/dbraw/zinc/12/75/69/182127569.db2.gz OAHDZBHCHVUQAJ-UHFFFAOYSA-N -1 3 320.321 1.616 40 0 DDABHM CC(C)=C1N=C2[N-]C(=O)C[C@@H](C(=O)Nc3cccc(C)c3)N2N1 ZINC000010152959 406818602 /nfs/dbraw/zinc/81/86/02/406818602.db2.gz AEEWDJBKXIEXLW-LBPRGKRZSA-N -1 3 313.361 1.250 40 0 DDABHM Cc1nc2cc(C(=O)N3CCc4nc(C)[n-]c(=O)c4C3)ccc2[nH]1 ZINC000012115997 406835648 /nfs/dbraw/zinc/83/56/48/406835648.db2.gz QVHDXGSRXGVKRS-UHFFFAOYSA-N -1 3 323.356 1.462 40 0 DDABHM CCOC(=O)N1CCN(c2nc(CCC(C)C)cc(=O)[n-]2)CC1 ZINC000022449003 406890613 /nfs/dbraw/zinc/89/06/13/406890613.db2.gz IKEAULKCDKHWGG-UHFFFAOYSA-N -1 3 322.409 1.637 40 0 DDABHM Cc1cnccc1CN1CCO[C@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000257253957 407519514 /nfs/dbraw/zinc/51/95/14/407519514.db2.gz KBABUFOKBPRNNB-HNNXBMFYSA-N -1 3 300.362 1.768 40 0 DDABHM Cc1cc(N2CCC[C@@H](c3[n-]ncc3S(C)(=O)=O)C2)ncn1 ZINC000072364098 191133251 /nfs/dbraw/zinc/13/32/51/191133251.db2.gz WCJHVQKFOFFZKO-LLVKDONJSA-N -1 3 321.406 1.296 40 0 DDABHM Cc1cc(N2CCC[C@@H](c3n[n-]cc3S(C)(=O)=O)C2)ncn1 ZINC000072364098 191133253 /nfs/dbraw/zinc/13/32/53/191133253.db2.gz WCJHVQKFOFFZKO-LLVKDONJSA-N -1 3 321.406 1.296 40 0 DDABHM O=C([N-]N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)c1cccc(Cl)c1 ZINC000004474209 181111230 /nfs/dbraw/zinc/11/12/30/181111230.db2.gz UPDCFPUVRJJPBA-KGOITJQVSA-N -1 3 316.744 1.792 40 0 DDABHM O=C([O-])CCC(=O)N1C[C@@H]2C[C@@H](CN(Cc3ccco3)C2)C1 ZINC000096252331 304044695 /nfs/dbraw/zinc/04/46/95/304044695.db2.gz RIACQVCWRNDUDB-BETUJISGSA-N -1 3 306.362 1.425 40 0 DDABHM Cc1noc(C)c1S(=O)(=O)[N-]CCOCc1ccccc1 ZINC000080799832 192192376 /nfs/dbraw/zinc/19/23/76/192192376.db2.gz IOJWZWVPYUCDCD-UHFFFAOYSA-N -1 3 310.375 1.787 40 0 DDABHM CS(=O)(=O)c1cn[n-]c1[C@@H]1CCN(Cc2ccc(F)cc2)C1 ZINC000257309755 203034260 /nfs/dbraw/zinc/03/42/60/203034260.db2.gz UCGREYLYOWQJGH-GFCCVEGCSA-N -1 3 323.393 1.942 40 0 DDABHM CS(=O)(=O)c1c[n-]nc1[C@@H]1CCN(Cc2ccc(F)cc2)C1 ZINC000257309755 203034264 /nfs/dbraw/zinc/03/42/64/203034264.db2.gz UCGREYLYOWQJGH-GFCCVEGCSA-N -1 3 323.393 1.942 40 0 DDABHM Cc1cccnc1CN1CCO[C@H](CCc2cc(=O)[n-]cn2)C1 ZINC000257280602 203009257 /nfs/dbraw/zinc/00/92/57/203009257.db2.gz OLNOMRDFYKLWTL-OAHLLOKOSA-N -1 3 314.389 1.719 40 0 DDABHM Cc1n[nH]cc1CN1CCO[C@H](CCc2cc(=O)[n-]cn2)C1 ZINC000257291040 203017188 /nfs/dbraw/zinc/01/71/88/203017188.db2.gz QFIIYKCPOJFDON-CQSZACIVSA-N -1 3 303.366 1.047 40 0 DDABHM CCc1cc(CC)nc(NN=c2nc(CC)cc(CC)[n-]2)n1 ZINC000018155286 182094975 /nfs/dbraw/zinc/09/49/75/182094975.db2.gz KVMOYEKXMARNDA-UHFFFAOYSA-N -1 3 300.410 1.799 40 0 DDABHM CC(=O)Nc1cccc(NC(=O)Cc2c(C)nc(C)[n-]c2=O)c1 ZINC000019937509 182168003 /nfs/dbraw/zinc/16/80/03/182168003.db2.gz QVSOBGZGLVDNDZ-UHFFFAOYSA-N -1 3 314.345 1.526 40 0 DDABHM O=c1[n-]c(N2CCCC2)nc2c1CN(Cc1ccco1)CC2 ZINC000019342348 285195714 /nfs/dbraw/zinc/19/57/14/285195714.db2.gz VUOVABAKSDDABW-UHFFFAOYSA-N -1 3 300.362 1.521 40 0 DDABHM CCc1c([O-])sc2c(c1=O)=C(NCC(C)C)CC(C)(C)N=2 ZINC000001588839 406672948 /nfs/dbraw/zinc/67/29/48/406672948.db2.gz MEEKBTYLVOKWDF-UHFFFAOYSA-N -1 3 308.447 1.532 40 0 DDABHM COc1ccc2c(c1)[n-]cc(C(=O)NC[C@@H]1CCCO1)c2=O ZINC000035288699 406970863 /nfs/dbraw/zinc/97/08/63/406970863.db2.gz VTLMHPMABVCJKH-NSHDSACASA-N -1 3 302.330 1.446 40 0 DDABHM O=c1cc(CC[C@H]2CN(Cc3cscn3)CCO2)nc[n-]1 ZINC000257245488 407517296 /nfs/dbraw/zinc/51/72/96/407517296.db2.gz IPSDQHOQXDYWHM-ZDUSSCGKSA-N -1 3 306.391 1.472 40 0 DDABHM C[C@H](O)[C@H](NCc1cnc(NCc2ccccc2)nc1)C(=O)[O-] ZINC000218767671 407524094 /nfs/dbraw/zinc/52/40/94/407524094.db2.gz KHVZSDPSJOQXGX-FZMZJTMJSA-N -1 3 316.361 1.012 40 0 DDABHM Cc1cc(=O)[n-]c(C2CCN(C(=O)c3cscn3)CC2)n1 ZINC000072364190 191133135 /nfs/dbraw/zinc/13/31/35/191133135.db2.gz FLTDEFZMHPVUHV-UHFFFAOYSA-N -1 3 304.375 1.555 40 0 DDABHM Cc1cc(=O)[n-]c(C2CCN(C(=O)c3cncs3)CC2)n1 ZINC000072368410 191138229 /nfs/dbraw/zinc/13/82/29/191138229.db2.gz VRLVQFGNRGHGKG-UHFFFAOYSA-N -1 3 304.375 1.555 40 0 DDABHM Cc1cc(C)nc(N2CCO[C@H](CCc3cc(=O)[n-]cn3)C2)n1 ZINC000257326489 203051634 /nfs/dbraw/zinc/05/16/34/203051634.db2.gz WXJPIFYKNWTWJP-CQSZACIVSA-N -1 3 315.377 1.427 40 0 DDABHM O=c1cc(C[C@@H]2COCCN(Cc3ncccc3F)C2)nc[n-]1 ZINC000257314599 203038562 /nfs/dbraw/zinc/03/85/62/203038562.db2.gz 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539266065 /nfs/dbraw/zinc/26/60/65/539266065.db2.gz HYEYEALBPYGZMQ-LLVKDONJSA-N -1 3 310.741 1.571 40 0 DDABHM Cc1ocnc1C(=O)N1CCOC[C@H]1c1cc(=O)[n-]c(C)n1 ZINC000257333709 203056057 /nfs/dbraw/zinc/05/60/57/203056057.db2.gz YCRWMSYIYLIIFG-NSHDSACASA-N -1 3 304.306 1.001 40 0 DDABHM Cc1nc([C@H]2CCN(Cc3cnc(C(C)C)nc3)C2)cc(=O)[n-]1 ZINC000019285284 182112022 /nfs/dbraw/zinc/11/20/22/182112022.db2.gz FZURHNPRKAQADR-AWEZNQCLSA-N -1 3 313.405 1.981 40 0 DDABHM O=C1[N-]C(=O)[C@]2(C=C(c3ccccc3)[C@](O)(c3ccccc3)C2)N1 ZINC000001665213 296358653 /nfs/dbraw/zinc/35/86/53/296358653.db2.gz ACFQAMIVTKFUQT-RTBURBONSA-N -1 3 320.348 1.940 40 0 DDABHM O=C([O-])CN1CC[C@H](N(C(=O)OCc2ccccc2)C2CC2)C1 ZINC000079413990 185170489 /nfs/dbraw/zinc/17/04/89/185170489.db2.gz AFFVZVDFHIHCDO-HNNXBMFYSA-N -1 3 318.373 1.947 40 0 DDABHM Cc1nc(CN2CCO[C@H](CCc3cc(=O)[n-]cn3)C2)cs1 ZINC000257300821 203024486 /nfs/dbraw/zinc/02/44/86/203024486.db2.gz RVVKMIFPDGEHBM-CQSZACIVSA-N -1 3 320.418 1.781 40 0 DDABHM C[C@@H](NC(=O)[C@H]1CC=CCC1)c1cc(=O)[n-]c(N2CCCC2)n1 ZINC000019458302 182123607 /nfs/dbraw/zinc/12/36/07/182123607.db2.gz PZQPWESTEOJOSP-OLZOCXBDSA-N -1 3 316.405 1.904 40 0 DDABHM CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000002556614 406690082 /nfs/dbraw/zinc/69/00/82/406690082.db2.gz BVRPESWOSNFUCJ-LKTVYLICSA-N -1 3 317.389 1.653 40 0 endogenous,in-man DDABHM CC(C)c1cc(=O)[n-]c(N2CCN(C(=O)c3ccco3)CC2)n1 ZINC000008018498 406775612 /nfs/dbraw/zinc/77/56/12/406775612.db2.gz JZQIFZCZRIGUSE-UHFFFAOYSA-N -1 3 316.361 1.449 40 0 DDABHM COc1ccc2[n-]cc(C(=O)NC[C@@H]3CCCO3)c(=O)c2c1 ZINC000035288825 406970640 /nfs/dbraw/zinc/97/06/40/406970640.db2.gz FMISAOLHIGURIU-NSHDSACASA-N -1 3 302.330 1.446 40 0 DDABHM CCOC([O-])=NC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000094992738 407205101 /nfs/dbraw/zinc/20/51/01/407205101.db2.gz YLLPEEDHXZSHDJ-UHFFFAOYSA-N -1 3 301.343 1.405 40 0 DDABHM CCOC(=O)N=C([O-])N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000094992738 407205103 /nfs/dbraw/zinc/20/51/03/407205103.db2.gz YLLPEEDHXZSHDJ-UHFFFAOYSA-N -1 3 301.343 1.405 40 0 DDABHM CCOC(=O)[N-]C(=O)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000094992738 407205105 /nfs/dbraw/zinc/20/51/05/407205105.db2.gz YLLPEEDHXZSHDJ-UHFFFAOYSA-N -1 3 301.343 1.405 40 0 DDABHM Cc1n[nH]cc1CN1CCO[C@@H](CCc2cc(=O)[n-]cn2)C1 ZINC000257291039 407532767 /nfs/dbraw/zinc/53/27/67/407532767.db2.gz QFIIYKCPOJFDON-AWEZNQCLSA-N -1 3 303.366 1.047 40 0 DDABHM Cc1cncc(CN2CCO[C@H](CCc3cc(=O)[n-]cn3)C2)c1 ZINC000257338605 203060615 /nfs/dbraw/zinc/06/06/15/203060615.db2.gz YYDWEUQYTRKGBY-MRXNPFEDSA-N -1 3 314.389 1.719 40 0 DDABHM CCc1c(C)nc([C@@H]2CCCN2C(=O)c2cc(C)no2)[n-]c1=O ZINC000019521590 182127557 /nfs/dbraw/zinc/12/75/57/182127557.db2.gz VGONENGVBZGZHB-LBPRGKRZSA-N -1 3 316.361 1.914 40 0 DDABHM CC(C)[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000006358617 257218699 /nfs/dbraw/zinc/21/86/99/257218699.db2.gz LZDNBBYBDGBADK-KGLIPLIRSA-N -1 3 303.362 1.263 40 0 endogenous,in-man DDABHM COc1c2c(cc3c1[C@H](c1c(C)[n-][nH]c1=O)N(C)CC3)OCO2 ZINC000019690915 286188659 /nfs/dbraw/zinc/18/86/59/286188659.db2.gz QVZFGTHUKWHQED-ZDUSSCGKSA-N -1 3 317.345 1.738 40 0 DDABHM CCc1ccccc1N1C(=O)C[C@H](SC[C@@H](N)C(=O)[O-])C1=O ZINC000000257833 406635942 /nfs/dbraw/zinc/63/59/42/406635942.db2.gz NDGHKFVGMXQVJA-PWSUYJOCSA-N -1 3 322.386 1.026 40 0 DDABHM Cc1ccc(C(=O)N2[C@@H](C(=O)[O-])COC23CCN(C)CC3)cc1 ZINC000071979983 406871513 /nfs/dbraw/zinc/87/15/13/406871513.db2.gz VPUXQLXBXZAVAB-CQSZACIVSA-N -1 3 318.373 1.343 40 0 DDABHM O=C([O-])COc1ccc(CN2CC[C@@H](c3cc[nH]n3)C2)cc1 ZINC000257254446 407519943 /nfs/dbraw/zinc/51/99/43/407519943.db2.gz KDCIQPJUJKCXTF-CYBMUJFWSA-N -1 3 301.346 1.863 40 0 DDABHM CCc1nnc(NC(=S)[N-]C(=O)COc2ccccc2)s1 ZINC000000570300 406657307 /nfs/dbraw/zinc/65/73/07/406657307.db2.gz BDYSABHVYNCVDC-UHFFFAOYSA-N -1 3 322.415 1.993 40 0 DDABHM CC(C)=C1N=C2[N-]C(=O)C[C@H](C(=O)Nc3ccccc3C)N2N1 ZINC000014607185 406875777 /nfs/dbraw/zinc/87/57/77/406875777.db2.gz VSWXMGIVSRCSAE-GFCCVEGCSA-N -1 3 313.361 1.250 40 0 DDABHM Cc1cc(=O)[n-]c([C@@H]2CCCN(C(=O)c3cscn3)C2)n1 ZINC000072351254 406881526 /nfs/dbraw/zinc/88/15/26/406881526.db2.gz OLRYYHDJFPOHPP-SNVBAGLBSA-N -1 3 304.375 1.555 40 0 DDABHM O=C(C=C([O-])C(=O)Nc1ccc(Cl)cc1)[C@@H]1CCOC1=O ZINC000102947118 407329272 /nfs/dbraw/zinc/32/92/72/407329272.db2.gz PIJTVUBKZOHRTA-JTQLQIEISA-N -1 3 309.705 1.370 40 0 DDABHM Cc1nc(C[N-]S(=O)(=O)Cc2cccc(Cl)c2)no1 ZINC000019286074 182111992 /nfs/dbraw/zinc/11/19/92/182111992.db2.gz JCFNRDLSZDVETM-UHFFFAOYSA-N -1 3 301.755 1.651 40 0 DDABHM O=c1[nH]c2c(Br)c(Br)nc-2c([O-])[nH]1 ZINC000001700827 406674181 /nfs/dbraw/zinc/67/41/81/406674181.db2.gz IXNBSULCPZTZJF-UHFFFAOYSA-N -1 3 308.917 1.070 40 0 DDABHM O=c1[nH]c2c(Br)c(Br)[n-]c2c(=O)[nH]1 ZINC000001700827 406674186 /nfs/dbraw/zinc/67/41/86/406674186.db2.gz IXNBSULCPZTZJF-UHFFFAOYSA-N -1 3 308.917 1.070 40 0 DDABHM Cc1noc(C)c1S(=O)(=O)[N-]CCOc1cccc(C)c1 ZINC000008508734 406788144 /nfs/dbraw/zinc/78/81/44/406788144.db2.gz YUYYSIDSCGTQPW-UHFFFAOYSA-N -1 3 310.375 1.957 40 0 DDABHM CCOC(=O)c1cnc(NC(=N)Nc2ccc(C)cc2)[n-]c1=O ZINC000054363842 407183902 /nfs/dbraw/zinc/18/39/02/407183902.db2.gz WGBRMXZQCBHMLR-UHFFFAOYSA-N -1 3 315.333 1.714 40 0 DDABHM CC(=O)N1[C@H](C(=O)[O-])COC12CCN(Cc1ccccc1)CC2 ZINC000071980582 277021486 /nfs/dbraw/zinc/02/14/86/277021486.db2.gz ZPANQKMJMYGJEZ-HNNXBMFYSA-N -1 3 318.373 1.311 40 0 DDABHM C[C@@]1(c2[n-]ncc2S(C)(=O)=O)CCCN(c2ncccn2)C1 ZINC000072388708 289214542 /nfs/dbraw/zinc/21/45/42/289214542.db2.gz BRXIYMGBJMHTBP-CQSZACIVSA-N -1 3 321.406 1.161 40 0 DDABHM C[C@@]1(c2n[n-]cc2S(C)(=O)=O)CCCN(c2ncccn2)C1 ZINC000072388708 289214545 /nfs/dbraw/zinc/21/45/45/289214545.db2.gz BRXIYMGBJMHTBP-CQSZACIVSA-N -1 3 321.406 1.161 40 0 DDABHM NC(=O)CN1CCC(c2csc([N-]c3cnccn3)n2)CC1 ZINC000072367839 191137633 /nfs/dbraw/zinc/13/76/33/191137633.db2.gz SDNBHJMZWQLOQR-UHFFFAOYSA-N -1 3 318.406 1.341 40 0 DDABHM O=C(c1csc2c1CCCC2)N1CCc2c(=O)[n-]cnc2C1 ZINC000012155749 296297951 /nfs/dbraw/zinc/29/79/51/296297951.db2.gz KYQRAMVPBSWFIS-UHFFFAOYSA-N -1 3 315.398 1.909 40 0 DDABHM Cc1nc2c(nnn2C[C@@H]2CCCN(C(=O)C(C)C)C2)c(=O)[n-]1 ZINC000012085015 406834574 /nfs/dbraw/zinc/83/45/74/406834574.db2.gz YDBNNSMTTIARTG-LLVKDONJSA-N -1 3 318.381 1.130 40 0 DDABHM Cc1noc(C)c1CN1CCC[C@@]2(CN(CC(=O)[O-])CCO2)C1 ZINC000096226817 407253789 /nfs/dbraw/zinc/25/37/89/407253789.db2.gz TWZMVMNGXHHDKE-INIZCTEOSA-N -1 3 323.393 1.043 40 0 DDABHM Cc1ccc(N2C(=O)C[C@H](SC[C@@H](N)C(=O)[O-])C2=O)cc1C ZINC000100855762 407308351 /nfs/dbraw/zinc/30/83/51/407308351.db2.gz WIUBEPXPLVSVTL-NEPJUHHUSA-N -1 3 322.386 1.080 40 0 DDABHM Nc1cccc([C@H]2CN(C(=O)c3ccc4n[n-]nc4c3)CCO2)n1 ZINC000257228891 407506020 /nfs/dbraw/zinc/50/60/20/407506020.db2.gz FVSXKEQKFFXVPO-CQSZACIVSA-N -1 3 324.344 1.149 40 0 DDABHM CCN(CC)c1ccc(C(=O)N[C@@H]2CC[C@@H](OC)[C@@H]2O)c([O-])c1 ZINC000257261387 407523316 /nfs/dbraw/zinc/52/33/16/407523316.db2.gz LHBOMTAFBMHEPO-FVQBIDKESA-N -1 3 322.405 1.507 40 0 DDABHM COCC(=O)N1CCC[C@@H]1c1ccnc([N-]c2cnccn2)n1 ZINC000072377807 191140695 /nfs/dbraw/zinc/14/06/95/191140695.db2.gz SDULIRRLLHMDFB-GFCCVEGCSA-N -1 3 314.349 1.320 40 0 DDABHM O=S(=O)(Cc1ccc(Br)cc1)c1nnc[n-]1 ZINC000057341305 184033845 /nfs/dbraw/zinc/03/38/45/184033845.db2.gz PPJQUPMMVZBGSM-UHFFFAOYSA-N -1 3 302.153 1.541 40 0 DDABHM CCc1ccc(N2C(=O)C[C@H](SC[C@@H](N)C(=O)[O-])C2=O)cc1 ZINC000100855890 407308387 /nfs/dbraw/zinc/30/83/87/407308387.db2.gz PUJWAGRQEUXYHG-NEPJUHHUSA-N -1 3 322.386 1.026 40 0 DDABHM Cn1c2[nH]c(=S)n(Cc3cccc(Cl)c3)c2c(=O)[n-]c1=O ZINC000100887254 407308694 /nfs/dbraw/zinc/30/86/94/407308694.db2.gz FCOWNMLTFXATJR-UHFFFAOYSA-N -1 3 322.777 1.414 40 0 DDABHM Cc1cnccc1CN1CCO[C@@H](c2cc(=O)[n-]c(C)n2)C1 ZINC000257253958 407519242 /nfs/dbraw/zinc/51/92/42/407519242.db2.gz KBABUFOKBPRNNB-OAHLLOKOSA-N -1 3 300.362 1.768 40 0 DDABHM CC(C)(C)c1ccc([O-])c(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)c1 ZINC000257332155 407534578 /nfs/dbraw/zinc/53/45/78/407534578.db2.gz XVYLIFHPFFNURN-BPLDGKMQSA-N -1 3 307.390 1.694 40 0 DDABHM NC[C@H](c1ccc(Br)cc1)N1CC[C@@H](C(=O)[O-])C1 ZINC000242592352 303417977 /nfs/dbraw/zinc/41/79/77/303417977.db2.gz OQKXCYUDIDMPHX-ZYHUDNBSSA-N -1 3 313.195 1.855 40 0 DDABHM Cn1c(=O)[n-]c(=O)c(N=O)c1NC(=O)c1ccc(Cl)cc1 ZINC000006925440 181407148 /nfs/dbraw/zinc/40/71/48/181407148.db2.gz YHNWZDMLIINBEY-UHFFFAOYSA-N -1 3 308.681 1.377 40 0 DDABHM CCc1c(C)nc(N2CCN(C(=O)c3ccco3)CC2)[n-]c1=O ZINC000017053764 182071423 /nfs/dbraw/zinc/07/14/23/182071423.db2.gz REKRCIVESHQZEI-UHFFFAOYSA-N -1 3 316.361 1.196 40 0 DDABHM Cc1ccc(NC(=O)C[C@H](C(=O)[O-])N2CCN(C)CC2)c(C)c1 ZINC000022584959 406890409 /nfs/dbraw/zinc/89/04/09/406890409.db2.gz JQGCSGQKFATBFE-OAHLLOKOSA-N -1 3 319.405 1.333 40 0 DDABHM Cc1cccc(N2CCO[C@H](CCc3cc(=O)[n-]cn3)C2)n1 ZINC000257269759 407530596 /nfs/dbraw/zinc/53/05/96/407530596.db2.gz MRGTXEGCLLJPLQ-CQSZACIVSA-N -1 3 300.362 1.724 40 0 DDABHM CS(=O)(=O)N1CCC[C@@H]1c1ccnc([N-]c2cnccn2)n1 ZINC000072377668 191140833 /nfs/dbraw/zinc/14/08/33/191140833.db2.gz PLLRFDIQECRQRX-LLVKDONJSA-N -1 3 320.378 1.107 40 0 DDABHM CS(=O)(=O)c1cn[n-]c1[C@H]1CCN(CC2CCOCC2)C1 ZINC000257338004 203060631 /nfs/dbraw/zinc/06/06/31/203060631.db2.gz YVKDCCDQAQLZDF-LBPRGKRZSA-N -1 3 313.423 1.029 40 0 DDABHM CS(=O)(=O)c1c[n-]nc1[C@H]1CCN(CC2CCOCC2)C1 ZINC000257338004 203060633 /nfs/dbraw/zinc/06/06/33/203060633.db2.gz YVKDCCDQAQLZDF-LBPRGKRZSA-N -1 3 313.423 1.029 40 0 DDABHM CN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1ccccc1F ZINC000071980020 406871682 /nfs/dbraw/zinc/87/16/82/406871682.db2.gz NSDLPURTNFOZEU-CYBMUJFWSA-N -1 3 322.336 1.173 40 0 DDABHM Cc1ccc(N2CC[C@H](c3[n-]ncc3S(C)(=O)=O)C2)nc1 ZINC000257204286 407495004 /nfs/dbraw/zinc/49/50/04/407495004.db2.gz ATVHDAOVALTQJX-NSHDSACASA-N -1 3 306.391 1.511 40 0 DDABHM Cc1ccc(N2CC[C@H](c3n[n-]cc3S(C)(=O)=O)C2)nc1 ZINC000257204286 407495012 /nfs/dbraw/zinc/49/50/12/407495012.db2.gz ATVHDAOVALTQJX-NSHDSACASA-N -1 3 306.391 1.511 40 0 DDABHM NC[C@H](c1cccc(Br)c1)N1CC[C@@H](C(=O)[O-])C1 ZINC000247704375 408504910 /nfs/dbraw/zinc/50/49/10/408504910.db2.gz CGOPLTJIKFGKLC-ZYHUDNBSSA-N -1 3 313.195 1.855 40 0 DDABHM O=c1[n-]c(-c2cnccn2)nc2c1CN(Cc1ccncc1)CC2 ZINC000019405296 280385806 /nfs/dbraw/zinc/38/58/06/280385806.db2.gz OFBUUEKJHNPTGW-UHFFFAOYSA-N -1 3 320.356 1.180 40 0 DDABHM Cc1cnccc1CN1CCOC[C@@H]1c1cc(=O)[n-]c(C)n1 ZINC000257289899 203015208 /nfs/dbraw/zinc/01/52/08/203015208.db2.gz QARROFUICHMKPI-OAHLLOKOSA-N -1 3 300.362 1.768 40 0 DDABHM Cc1cc(=O)[n-]c([C@H]2CN(Cc3ncccc3F)CCO2)n1 ZINC000257289908 203015827 /nfs/dbraw/zinc/01/58/27/203015827.db2.gz QASSHGJUNNTPKD-CYBMUJFWSA-N -1 3 304.325 1.598 40 0 DDABHM CCc1cc(C(=O)N2CCC[C@H]2c2nc(CC)cc(=O)[n-]2)on1 ZINC000019522751 182127134 /nfs/dbraw/zinc/12/71/34/182127134.db2.gz PJBSTYJEHZSAEV-LBPRGKRZSA-N -1 3 316.361 1.860 40 0 DDABHM COCCCn1c(=O)[n-]c(=O)c2c(-c3ccco3)ccnc21 ZINC000010157278 406818396 /nfs/dbraw/zinc/81/83/96/406818396.db2.gz ODFMGSQTVYKEBF-UHFFFAOYSA-N -1 3 301.302 1.381 40 0 DDABHM COC(=O)[C@H](N)Cc1ccc([O-])c(I)c1 ZINC000013354682 406861469 /nfs/dbraw/zinc/86/14/69/406861469.db2.gz MBOJFMMTOKMYMT-MRVPVSSYSA-N -1 3 321.114 1.040 40 0 DDABHM Cc1nc2c(c(=O)[n-]1)CC[C@@H]1CN(C(=O)c3cccs3)C[C@H]21 ZINC000072336065 406881675 /nfs/dbraw/zinc/88/16/75/406881675.db2.gz CHIXXBSZRJJOPF-PWSUYJOCSA-N -1 3 315.398 1.942 40 0 DDABHM O=C(c1cscn1)N1CCO[C@H](CCc2cc(=O)[n-]cn2)C1 ZINC000257207261 407495283 /nfs/dbraw/zinc/49/52/83/407495283.db2.gz BHALPIVVXNIRIQ-LLVKDONJSA-N -1 3 320.374 1.113 40 0 DDABHM CC(C)c1ccc([O-])c(C(=O)N(C)[C@@H]2CCC[C@@H](O)[C@@H]2O)c1 ZINC000257218418 407500686 /nfs/dbraw/zinc/50/06/86/407500686.db2.gz DDBNDKDCNZXFOL-FVQBIDKESA-N -1 3 307.390 1.862 40 0 DDABHM CCOCCCNC(=O)c1c[n-]c2ccc(OC)cc2c1=O ZINC000004861560 181165309 /nfs/dbraw/zinc/16/53/09/181165309.db2.gz VCJZOXVQZHEZAD-UHFFFAOYSA-N -1 3 304.346 1.693 40 0 DDABHM Cc1nc([C@@H]2COCCN2C(=O)Cc2cccs2)cc(=O)[n-]1 ZINC000257298856 203022332 /nfs/dbraw/zinc/02/23/32/203022332.db2.gz RNNBNCAEYPDCJS-ZDUSSCGKSA-N -1 3 319.386 1.695 40 0 DDABHM Cc1cc(CC2CCN(C(=O)c3cnc[n-]c3=O)CC2)ccn1 ZINC000257282482 203010050 /nfs/dbraw/zinc/01/00/50/203010050.db2.gz OTXJZLOSUJTVNA-UHFFFAOYSA-N -1 3 312.373 1.981 40 0 DDABHM Cc1ccnc([C@H]2CCN(C(=O)c3ccc4n[n-]nc4c3)C2)n1 ZINC000257326954 203051039 /nfs/dbraw/zinc/05/10/39/203051039.db2.gz WZGABAXAVQYGBY-LBPRGKRZSA-N -1 3 308.345 1.686 40 0 DDABHM O=c1cc(CC[C@H]2CN(Cc3nccs3)CCO2)nc[n-]1 ZINC000257340677 203061523 /nfs/dbraw/zinc/06/15/23/203061523.db2.gz ZHDRTEWBPPFELR-LBPRGKRZSA-N -1 3 306.391 1.472 40 0 DDABHM CCN1CCN(C(=O)c2cnc(-c3ccccc3)[n-]c2=O)CC1 ZINC000019937303 182167168 /nfs/dbraw/zinc/16/71/68/182167168.db2.gz RRIDGYJHHRIBFU-UHFFFAOYSA-N -1 3 312.373 1.215 40 0 DDABHM CCC[C@H](N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] ZINC000001579636 406672186 /nfs/dbraw/zinc/67/21/86/406672186.db2.gz 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289899137 /nfs/dbraw/zinc/89/91/37/289899137.db2.gz DROSFFHFTVNPLT-ZDUSSCGKSA-N -1 3 322.336 1.173 40 0 DDABHM CN1CCC2(CC1)OC[C@H](C(=O)[O-])N2C(=O)c1ccccc1 ZINC000071979961 289899551 /nfs/dbraw/zinc/89/95/51/289899551.db2.gz KJNLPHCYUMONEZ-CYBMUJFWSA-N -1 3 304.346 1.034 40 0 DDABHM CCO[C@]1([O-])OC(=O)[C@@H]2[C@@H]1c1cc(OC)c(OC)cc1C[C@@H]2C ZINC000004776241 181151131 /nfs/dbraw/zinc/15/11/31/181151131.db2.gz FIGVLYRTCBNUIO-CHKZYTGQSA-N -1 3 322.357 1.835 40 0 DDABHM O=C(c1cc(=O)[n-]c(=O)[nH]1)N1CCC[C@@H]1CCc1ccncc1 ZINC000257293239 203019827 /nfs/dbraw/zinc/01/98/27/203019827.db2.gz QOROOUSVYCMWML-GFCCVEGCSA-N -1 3 314.345 1.520 40 0 DDABHM CC(C)(S[C@@H]1CC(=O)N(c2ccccc2)C1=O)[C@H](N)C(=O)[O-] ZINC000000376974 406641608 /nfs/dbraw/zinc/64/16/08/406641608.db2.gz FXNGREPNYOKNAY-ZYHUDNBSSA-N -1 3 322.386 1.242 40 0 DDABHM CCO[C@@]1([O-])OC(=O)[C@@H]2[C@H]1c1cc(OC)c(OC)cc1C[C@@H]2C ZINC000004776235 406730096 /nfs/dbraw/zinc/73/00/96/406730096.db2.gz FIGVLYRTCBNUIO-RAGLCQRRSA-N -1 3 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