smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NS(=O)(=O)c1c(F)c(F)c(N2CCOCC2)c(F)c1F ZINC000095588162 185381615 /nfs/dbraw/zinc/38/16/15/185381615.db2.gz WLSLHJBYMHTPIA-UHFFFAOYSA-N 0 2 314.260 0.727 10 0 DCAELN CO[C@@H]1CC[C@H]2OCC[N@H+](Cc3cc(=O)n4[nH]ccc4n3)[C@@H]2C1 ZINC000158325847 291231044 /nfs/dbraw/zinc/23/10/44/291231044.db2.gz OSXPNBJVXCFGAE-MGPQQGTHSA-N 0 2 318.377 0.791 10 0 DCAELN CO[C@@H]1CC[C@H]2OCC[N@@H+](Cc3cc(=O)n4[nH]ccc4n3)[C@@H]2C1 ZINC000158325847 291231046 /nfs/dbraw/zinc/23/10/46/291231046.db2.gz OSXPNBJVXCFGAE-MGPQQGTHSA-N 0 2 318.377 0.791 10 0 DCAELN CO[C@@H]1CC[C@H]2OCC[N@H+](Cc3cc(=O)n4[n-]ccc4n3)[C@@H]2C1 ZINC000158325847 291231048 /nfs/dbraw/zinc/23/10/48/291231048.db2.gz OSXPNBJVXCFGAE-MGPQQGTHSA-N 0 2 318.377 0.791 10 0 DCAELN CO[C@@H]1CC[C@H]2OCC[N@@H+](Cc3cc(=O)n4[n-]ccc4n3)[C@@H]2C1 ZINC000158325847 291231049 /nfs/dbraw/zinc/23/10/49/291231049.db2.gz OSXPNBJVXCFGAE-MGPQQGTHSA-N 0 2 318.377 0.791 10 0 DCAELN NC(=S)c1ccccc1S(=O)(=O)Nc1nncs1 ZINC000019814743 182153312 /nfs/dbraw/zinc/15/33/12/182153312.db2.gz ONOUUJDQMTUQLV-UHFFFAOYSA-N 0 2 300.390 0.973 10 0 DCAELN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)[C@H]1CNC(=O)C1 ZINC000110348825 194324103 /nfs/dbraw/zinc/32/41/03/194324103.db2.gz HXLCMRMGDAWNFX-SSDOTTSWSA-N 0 2 306.347 0.079 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)N1CCS(=O)CC1)c2=O ZINC000108896551 395794654 /nfs/dbraw/zinc/79/46/54/395794654.db2.gz AWNJLEMLFJTFNL-UHFFFAOYSA-N 0 2 305.359 0.848 10 0 DCAELN COC[C@@H](C)c1nc(O)c(I)c(=O)[nH]1 ZINC000132185789 395926437 /nfs/dbraw/zinc/92/64/37/395926437.db2.gz DFXIDBMIWLCBIW-SCSAIBSYSA-N 0 2 310.091 0.830 10 0 DCAELN COCCc1nsc(N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)n1 ZINC000376462619 396934042 /nfs/dbraw/zinc/93/40/42/396934042.db2.gz PZIHEJWJMACIME-MRVPVSSYSA-N 0 2 310.383 0.935 10 0 DCAELN CS(=O)(=O)Nc1nnc(NC(=O)c2cccc(O)c2)s1 ZINC000357347453 416065734 /nfs/dbraw/zinc/06/57/34/416065734.db2.gz OMMZLXPWNAYMLA-UHFFFAOYSA-N 0 2 314.348 0.868 10 0 DCAELN C[C@@H](NC(=O)c1ccccc1)C(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC000359525364 416349750 /nfs/dbraw/zinc/34/97/50/416349750.db2.gz RABPXTPZWAKFMX-SNVBAGLBSA-N 0 2 317.349 0.378 10 0 DCAELN CN(C)c1cc(C(=O)N2CCC(c3n[nH]c(=O)[nH]3)CC2)ccn1 ZINC000551932357 288246659 /nfs/dbraw/zinc/24/66/59/288246659.db2.gz WKWBRKDHKDFODS-UHFFFAOYSA-N 0 2 316.365 0.991 10 0 DCAELN CCc1nc2n(n1)C[C@@H](NC(=O)c1cccc3[nH]nnc31)CC2 ZINC000187995646 333008707 /nfs/dbraw/zinc/00/87/07/333008707.db2.gz HNFBEBPBFWMITA-VIFPVBQESA-N 0 2 311.349 0.857 10 0 DCAELN Cc1cc(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])[N@@H+]2C2CC2)nc(C)n1 ZINC000888101894 661180842 /nfs/dbraw/zinc/18/08/42/661180842.db2.gz QVTQDMKXSAPLNN-ZIAGYGMSSA-N 0 2 318.377 0.790 10 0 DCAELN Cc1cc(CNC(=O)[C@H]2CC[C@H](C(=O)[O-])[N@H+]2C2CC2)nc(C)n1 ZINC000888101894 661180845 /nfs/dbraw/zinc/18/08/45/661180845.db2.gz QVTQDMKXSAPLNN-ZIAGYGMSSA-N 0 2 318.377 0.790 10 0 DCAELN CC(=O)c1cnc(NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)s1 ZINC000736152737 667110931 /nfs/dbraw/zinc/11/09/31/667110931.db2.gz MHGDDSWQUGVQBH-UHFFFAOYSA-N 0 2 318.318 0.369 10 0 DCAELN O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)c1cccs1 ZINC000092778583 304205596 /nfs/dbraw/zinc/20/55/96/304205596.db2.gz CCYTVYDEXQMGBI-SECBINFHSA-N 0 2 313.360 0.671 10 0 DCAELN O=C([O-])[C@H]1Cc2[nH+]c[nH]c2CN1S(=O)(=O)c1cccs1 ZINC000092778583 304205598 /nfs/dbraw/zinc/20/55/98/304205598.db2.gz CCYTVYDEXQMGBI-SECBINFHSA-N 0 2 313.360 0.671 10 0 DCAELN O=C([O-])c1cccc(N2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)[nH+]1 ZINC000263378285 304262458 /nfs/dbraw/zinc/26/24/58/304262458.db2.gz BYKHVOVYAHPYHE-PWSUYJOCSA-N 0 2 323.324 0.555 10 0 DCAELN COc1ccc(S(=O)(=O)Nc2ccc3nncn3n2)cc1 ZINC000033277219 395717154 /nfs/dbraw/zinc/71/71/54/395717154.db2.gz LHWAPGIUZMEBMF-UHFFFAOYSA-N 0 2 305.319 0.934 10 0 DCAELN CCS(=O)(=O)NCCCNC(=O)c1c(O)cc(F)cc1F ZINC000051445711 395850343 /nfs/dbraw/zinc/85/03/43/395850343.db2.gz KJNIHVUCQVVUAU-UHFFFAOYSA-N 0 2 322.333 0.730 10 0 DCAELN CCS(=O)(=O)NCCNC(=O)c1c(O)cc(F)cc1F ZINC000066045004 395999994 /nfs/dbraw/zinc/99/99/94/395999994.db2.gz HPPQMRZESCJTIF-UHFFFAOYSA-N 0 2 308.306 0.340 10 0 DCAELN CC1(C)[C@@H]2OCCC[C@@H]2[C@]1([NH3+])C(=O)N1CCn2cc[nH+]c2C1 ZINC000262429697 396139108 /nfs/dbraw/zinc/13/91/08/396139108.db2.gz FSLMVJTZNJKWQQ-GHJWDPDVSA-N 0 2 304.394 0.758 10 0 DCAELN COCCNC(=O)[C@H]1CC[C@@H](C(=O)[O-])[N@@H+]1Cc1ccccc1 ZINC000630649320 397070161 /nfs/dbraw/zinc/07/01/61/397070161.db2.gz IQJIQPPURJDYEH-KGLIPLIRSA-N 0 2 306.362 0.867 10 0 DCAELN COCCNC(=O)[C@H]1CC[C@@H](C(=O)[O-])[N@H+]1Cc1ccccc1 ZINC000630649320 397070164 /nfs/dbraw/zinc/07/01/64/397070164.db2.gz IQJIQPPURJDYEH-KGLIPLIRSA-N 0 2 306.362 0.867 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)NCc1nccc(N)n1)c2=O ZINC000120572651 158200677 /nfs/dbraw/zinc/20/06/77/158200677.db2.gz NQGBDAHJNZUEDW-UHFFFAOYSA-N 0 2 310.317 0.946 10 0 DCAELN CC(C)(CNS(=O)(=O)CC(F)(F)F)N1CCOCC1 ZINC000408132648 160044307 /nfs/dbraw/zinc/04/43/07/160044307.db2.gz LABRNTUMSZJDDY-UHFFFAOYSA-N 0 2 304.334 0.579 10 0 DCAELN CCNC(=O)N1CC[C@H](NS(=O)(=O)CC(F)(F)F)C1 ZINC000408316085 160083382 /nfs/dbraw/zinc/08/33/82/160083382.db2.gz NTRLXEDSVSTNPM-ZETCQYMHSA-N 0 2 303.306 0.272 10 0 DCAELN C[C@@H](O)[C@@H]1CCN(c2cc(N3CC[NH+](C4CC4)CC3)ncn2)C1 ZINC000334027154 415788463 /nfs/dbraw/zinc/78/84/63/415788463.db2.gz HXOPNKFHMMBTEC-ZIAGYGMSSA-N 0 2 317.437 0.968 10 0 DCAELN C[C@@H]1CN(C(=O)c2cc(-c3ccccn3)no2)CCS1(=O)=O ZINC000329619137 416179279 /nfs/dbraw/zinc/17/92/79/416179279.db2.gz MDLVBBKEVVPXEZ-SNVBAGLBSA-N 0 2 321.358 0.996 10 0 DCAELN C[C@@H](CNC(=O)c1c[nH+]ccc1N(C)C)C[NH+]1CCOCC1 ZINC000183580760 416247646 /nfs/dbraw/zinc/24/76/46/416247646.db2.gz YMXDFCMJLJGQIE-ZDUSSCGKSA-N 0 2 306.410 0.846 10 0 DCAELN CC(C)NS(=O)(=O)CCNC(=O)c1c(O)cc(F)cc1F ZINC000195267473 416325894 /nfs/dbraw/zinc/32/58/94/416325894.db2.gz WBANELASGXNBPY-UHFFFAOYSA-N 0 2 322.333 0.728 10 0 DCAELN Cc1cccc(NC[C@@H]2CC[N@@H+](Cc3nc(N)nc(N)n3)C2)[nH+]1 ZINC000195516164 416326437 /nfs/dbraw/zinc/32/64/37/416326437.db2.gz IGVMBPNNLSWZEX-NSHDSACASA-N 0 2 314.397 0.673 10 0 DCAELN CC(C)(C)OC(=O)NCCN1CCO[C@H](c2nn[nH]n2)CC1 ZINC000616665417 417089480 /nfs/dbraw/zinc/08/94/80/417089480.db2.gz HVJRMACHCPUGCN-JTQLQIEISA-N 0 2 312.374 0.488 10 0 DCAELN O=C(Nc1ccccc1)C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000555555131 288354808 /nfs/dbraw/zinc/35/48/08/288354808.db2.gz CPXQQOJHGLGCAH-JTQLQIEISA-N 0 2 315.333 0.855 10 0 DCAELN Cc1noc([C@@H]2Cc3[nH]c[nH+]c3CN2C(=O)CCC(=O)[O-])n1 ZINC000035442248 395720956 /nfs/dbraw/zinc/72/09/56/395720956.db2.gz DRILKPXQEQVIAX-JTQLQIEISA-N 0 2 305.294 0.592 10 0 DCAELN Cc1noc([C@@H]2Cc3[nH+]c[nH]c3CN2C(=O)CCC(=O)[O-])n1 ZINC000035442248 395720957 /nfs/dbraw/zinc/72/09/57/395720957.db2.gz DRILKPXQEQVIAX-JTQLQIEISA-N 0 2 305.294 0.592 10 0 DCAELN NC(=O)CN1CCN(C(=O)c2cc(F)c(O)c(Cl)c2)CC1 ZINC000184496600 396297116 /nfs/dbraw/zinc/29/71/16/396297116.db2.gz HLGYWRGQBQVENR-UHFFFAOYSA-N 0 2 315.732 0.428 10 0 DCAELN COCC(=O)NC1CN(C(=O)c2cc(F)cc(Cl)c2O)C1 ZINC000186320809 396348001 /nfs/dbraw/zinc/34/80/01/396348001.db2.gz BSXFEFTVJAURPU-UHFFFAOYSA-N 0 2 316.716 0.772 10 0 DCAELN CCc1nsc(NC2CCN(c3nccn(C)c3=O)CC2)n1 ZINC000328620769 396824712 /nfs/dbraw/zinc/82/47/12/396824712.db2.gz ACGUZCFGAPXASH-UHFFFAOYSA-N 0 2 320.422 0.697 10 0 DCAELN COCCNC(=O)[C@H]1CC[C@H](C(=O)[O-])[N@@H+]1Cc1ccccc1 ZINC000630649322 397069866 /nfs/dbraw/zinc/06/98/66/397069866.db2.gz IQJIQPPURJDYEH-ZIAGYGMSSA-N 0 2 306.362 0.867 10 0 DCAELN COCCNC(=O)[C@H]1CC[C@H](C(=O)[O-])[N@H+]1Cc1ccccc1 ZINC000630649322 397069870 /nfs/dbraw/zinc/06/98/70/397069870.db2.gz IQJIQPPURJDYEH-ZIAGYGMSSA-N 0 2 306.362 0.867 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)N1CC(CC(N)=O)C1)c2=O ZINC000572575154 397072983 /nfs/dbraw/zinc/07/29/83/397072983.db2.gz XHXBYQJGSHHEMH-UHFFFAOYSA-N 0 2 300.318 0.591 10 0 DCAELN Cc1nsc(NC2CCN(S(=O)(=O)C(C)C)CC2)n1 ZINC000408436882 160107822 /nfs/dbraw/zinc/10/78/22/160107822.db2.gz KYGUGGVWVOUIEP-UHFFFAOYSA-N 0 2 304.441 0.883 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)N1CCO[C@@H]([C@@H](C)O)C1)c2=O ZINC000408465224 160114206 /nfs/dbraw/zinc/11/42/06/160114206.db2.gz GVBZWUSQSVJKQX-ZWNOBZJWSA-N 0 2 317.345 0.866 10 0 DCAELN C[C@H](C[NH+]1CCOCC1)N1CCC[N@H+](Cc2cnn(C)c2)CC1 ZINC000180478405 416198429 /nfs/dbraw/zinc/19/84/29/416198429.db2.gz RLJGZJLHCQODCO-MRXNPFEDSA-N 0 2 321.469 0.649 10 0 DCAELN O=c1nc(CN2CCN3CCOC[C@@H]3C2)[nH]c2ccsc21 ZINC000363798236 262131116 /nfs/dbraw/zinc/13/11/16/262131116.db2.gz WUHCBPTTWONEJS-JTQLQIEISA-N 0 2 306.391 0.913 10 0 DCAELN CC(C)(C)N1C[C@@H](NS(=O)(=O)CC(F)(F)F)CC1=O ZINC000408316509 278352177 /nfs/dbraw/zinc/35/21/77/278352177.db2.gz QUEGKLBCQKQGFY-ZETCQYMHSA-N 0 2 302.318 0.868 10 0 DCAELN CO[C@@H](C)c1nsc(NCCN2CCCS2(=O)=O)n1 ZINC000405365375 546230055 /nfs/dbraw/zinc/23/00/55/546230055.db2.gz UDIHMSSLWJUHOU-QMMMGPOBSA-N 0 2 306.413 0.115 10 0 DCAELN C[N@H+]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1csc(C(=O)[O-])c1 ZINC000687220277 976137619 /nfs/dbraw/zinc/13/76/19/976137619.db2.gz WPQOLDXDLPZAAG-DTORHVGOSA-N 0 2 316.404 0.913 10 0 DCAELN C[N@@H+]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1csc(C(=O)[O-])c1 ZINC000687220277 976137626 /nfs/dbraw/zinc/13/76/26/976137626.db2.gz WPQOLDXDLPZAAG-DTORHVGOSA-N 0 2 316.404 0.913 10 0 DCAELN CNc1cc(N2CCC[C@@H]2CNC(=O)C[N@@H+](C)C(C)C)[nH+]cn1 ZINC000173416844 198212565 /nfs/dbraw/zinc/21/25/65/198212565.db2.gz JDXIZQWKQLKADR-CYBMUJFWSA-N 0 2 320.441 0.944 10 0 DCAELN COc1cc(Cc2c(N)nc(N)[nH]c2=O)cc(OC)c1OC ZINC000097975064 395761332 /nfs/dbraw/zinc/76/13/32/395761332.db2.gz LVHDAYVZBWCTEV-QMMMGPOBSA-N 0 2 306.322 0.083 10 0 DCAELN O=C1OCC[C@@]12CCCN2S(=O)(=O)NCC(F)(F)F ZINC000195462499 395827616 /nfs/dbraw/zinc/82/76/16/395827616.db2.gz YMFRFHHVMQWCDW-QMMMGPOBSA-N 0 2 302.274 0.165 10 0 DCAELN CO[C@@H]1C[NH2+][C@@H](C(=O)Nc2cccc(C[NH+]3CCOCC3)c2)C1 ZINC000187930886 396376338 /nfs/dbraw/zinc/37/63/38/396376338.db2.gz CMMLHIIHFBRFCX-JKSUJKDBSA-N 0 2 319.405 0.834 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)N1CCO[C@@H]([C@H](C)O)C1)c2=O ZINC000408465218 160115054 /nfs/dbraw/zinc/11/50/54/160115054.db2.gz GVBZWUSQSVJKQX-GXFFZTMASA-N 0 2 317.345 0.866 10 0 DCAELN C[C@H](C(=O)[N-]S(=O)(=O)C1COC1)[N@@H+]1CCc2ccccc2C1 ZINC000408475121 160116385 /nfs/dbraw/zinc/11/63/85/160116385.db2.gz BPXRZRCGOOLMNW-LLVKDONJSA-N 0 2 324.402 0.278 10 0 DCAELN C[C@H](C(=O)[N-]S(=O)(=O)C1COC1)[N@H+]1CCc2ccccc2C1 ZINC000408475121 160116386 /nfs/dbraw/zinc/11/63/86/160116386.db2.gz BPXRZRCGOOLMNW-LLVKDONJSA-N 0 2 324.402 0.278 10 0 DCAELN CCc1nsc(NCC(C)(C)N2CCS(=O)CC2)n1 ZINC000333756345 415732051 /nfs/dbraw/zinc/73/20/51/415732051.db2.gz UOLOECPLVAXYGS-UHFFFAOYSA-N 0 2 302.469 0.777 10 0 DCAELN Cn1cc[nH+]c1C[C@@H]1CCC[N@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC000180839138 416200539 /nfs/dbraw/zinc/20/05/39/416200539.db2.gz NLGWVWRQJDYNCW-HNNXBMFYSA-N 0 2 319.453 0.449 10 0 DCAELN C[N@H+](Cc1ccc(OCC(=O)[O-])cc1)Cc1nccc(N)n1 ZINC000583386571 416463607 /nfs/dbraw/zinc/46/36/07/416463607.db2.gz CCHQATHAJYSMSY-UHFFFAOYSA-N 0 2 302.334 1.154 10 0 DCAELN C[N@@H+](Cc1ccc(OCC(=O)[O-])cc1)Cc1nccc(N)n1 ZINC000583386571 416463613 /nfs/dbraw/zinc/46/36/13/416463613.db2.gz CCHQATHAJYSMSY-UHFFFAOYSA-N 0 2 302.334 1.154 10 0 DCAELN CC(C)(C)OC(=O)NCC[N@@H+]1CCCO[C@@H](c2nnn[n-]2)C1 ZINC000616598223 417084688 /nfs/dbraw/zinc/08/46/88/417084688.db2.gz NCMNCQUIUGQMMN-SNVBAGLBSA-N 0 2 312.374 0.488 10 0 DCAELN CC(C)(C)OC(=O)NCC[N@H+]1CCCO[C@@H](c2nnn[n-]2)C1 ZINC000616598223 417084691 /nfs/dbraw/zinc/08/46/91/417084691.db2.gz NCMNCQUIUGQMMN-SNVBAGLBSA-N 0 2 312.374 0.488 10 0 DCAELN CC(C)(C)OC(=O)NCCN1CCCO[C@@H](c2nn[nH]n2)C1 ZINC000616598223 417084715 /nfs/dbraw/zinc/08/47/15/417084715.db2.gz NCMNCQUIUGQMMN-SNVBAGLBSA-N 0 2 312.374 0.488 10 0 DCAELN NC(=O)c1csc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)c1 ZINC000555557349 288355445 /nfs/dbraw/zinc/35/54/45/288355445.db2.gz UTJZHOHFGIBHQP-SSDOTTSWSA-N 0 2 321.362 0.691 10 0 DCAELN CC(=O)NC1CN(C(=O)C2=NN(c3ccc(F)cc3)CC2=O)C1 ZINC000191508298 519648681 /nfs/dbraw/zinc/64/86/81/519648681.db2.gz RNWNYVXZAXRWLF-UHFFFAOYSA-N 0 2 318.308 0.678 10 0 DCAELN CO[C@H](C(=O)[O-])C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000713259504 941007554 /nfs/dbraw/zinc/00/75/54/941007554.db2.gz LDCLWJDPYWNBIF-KGLIPLIRSA-N 0 2 322.361 0.103 10 0 DCAELN CO[C@H](C(=O)[O-])C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000713259504 941007557 /nfs/dbraw/zinc/00/75/57/941007557.db2.gz LDCLWJDPYWNBIF-KGLIPLIRSA-N 0 2 322.361 0.103 10 0 DCAELN CO[C@@H]1CC[C@@H]2OCC[N@H+](Cc3cc(=O)n4[nH]ccc4n3)[C@@H]2C1 ZINC000158326102 291230857 /nfs/dbraw/zinc/23/08/57/291230857.db2.gz OSXPNBJVXCFGAE-MCIONIFRSA-N 0 2 318.377 0.791 10 0 DCAELN CO[C@@H]1CC[C@@H]2OCC[N@@H+](Cc3cc(=O)n4[nH]ccc4n3)[C@@H]2C1 ZINC000158326102 291230858 /nfs/dbraw/zinc/23/08/58/291230858.db2.gz OSXPNBJVXCFGAE-MCIONIFRSA-N 0 2 318.377 0.791 10 0 DCAELN CO[C@@H]1CC[C@@H]2OCC[N@H+](Cc3cc(=O)n4[n-]ccc4n3)[C@@H]2C1 ZINC000158326102 291230860 /nfs/dbraw/zinc/23/08/60/291230860.db2.gz OSXPNBJVXCFGAE-MCIONIFRSA-N 0 2 318.377 0.791 10 0 DCAELN CO[C@@H]1CC[C@@H]2OCC[N@@H+](Cc3cc(=O)n4[n-]ccc4n3)[C@@H]2C1 ZINC000158326102 291230863 /nfs/dbraw/zinc/23/08/63/291230863.db2.gz OSXPNBJVXCFGAE-MCIONIFRSA-N 0 2 318.377 0.791 10 0 DCAELN O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)c1cccnc1 ZINC000092778629 304151082 /nfs/dbraw/zinc/15/10/82/304151082.db2.gz DWCNDKNEEREVBH-NSHDSACASA-N 0 2 308.319 0.005 10 0 DCAELN O=C([O-])[C@@H]1Cc2[nH+]c[nH]c2CN1S(=O)(=O)c1cccnc1 ZINC000092778629 304151083 /nfs/dbraw/zinc/15/10/83/304151083.db2.gz DWCNDKNEEREVBH-NSHDSACASA-N 0 2 308.319 0.005 10 0 DCAELN C[C@H](CNC(=O)N(C)C[C@H]1CCC[N@@H+](C)C1)[NH+]1CCOCC1 ZINC000115796684 395841723 /nfs/dbraw/zinc/84/17/23/395841723.db2.gz CCEXGGBXRNPCPB-CABCVRRESA-N 0 2 312.458 0.690 10 0 DCAELN Cc1cccc(CNC(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)n1 ZINC000130589967 395923375 /nfs/dbraw/zinc/92/33/75/395923375.db2.gz UHLCEKROYODOQZ-UHFFFAOYSA-N 0 2 311.301 0.245 10 0 DCAELN CC(=O)NC[C@@H]1CN(C(=O)c2c(O)cc(F)cc2F)CCO1 ZINC000172233355 396129687 /nfs/dbraw/zinc/12/96/87/396129687.db2.gz GPDBTIFLAIKOHQ-SNVBAGLBSA-N 0 2 314.288 0.648 10 0 DCAELN CC[C@H](C)[C@@H](CO)NC(=O)CCc1c(C)nc2cc[nH]n2c1=O ZINC000606440306 397681219 /nfs/dbraw/zinc/68/12/19/397681219.db2.gz DGZAMQHYARZLGV-GXFFZTMASA-N 0 2 320.393 0.787 10 0 DCAELN CN(C(=O)C[N@H+](C)C1CC[NH+](CCn2cccn2)CC1)C1CC1 ZINC000105863580 158131500 /nfs/dbraw/zinc/13/15/00/158131500.db2.gz CMNADNWTHGOGNF-UHFFFAOYSA-N 0 2 319.453 0.900 10 0 DCAELN COCCc1nsc(N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)n1 ZINC000376462620 159858803 /nfs/dbraw/zinc/85/88/03/159858803.db2.gz PZIHEJWJMACIME-QMMMGPOBSA-N 0 2 310.383 0.935 10 0 DCAELN C[C@@]1(C(=O)NS(=O)(=O)c2ccsc2)CCC(=O)NC1 ZINC000408476482 160116092 /nfs/dbraw/zinc/11/60/92/160116092.db2.gz AKCLBTCLVRNNSA-LLVKDONJSA-N 0 2 302.377 0.469 10 0 DCAELN CN(C)C(=O)c1cc(S(=O)(=O)Nc2ccccn2)cn1C ZINC000089266167 415523436 /nfs/dbraw/zinc/52/34/36/415523436.db2.gz UGRNCYLETBQLKX-UHFFFAOYSA-N 0 2 308.363 0.923 10 0 DCAELN C[N@@H+]1CCO[C@H](CNC(=O)N2CC[NH+](C3CCCC3)CC2)C1 ZINC000105282368 415628863 /nfs/dbraw/zinc/62/88/63/415628863.db2.gz ZOVMHNNZRMERLU-OAHLLOKOSA-N 0 2 310.442 0.587 10 0 DCAELN C[C@@H](O)[C@H]1CCN(c2cc(N3CC[NH+](C4CC4)CC3)ncn2)C1 ZINC000334027152 415787657 /nfs/dbraw/zinc/78/76/57/415787657.db2.gz HXOPNKFHMMBTEC-KGLIPLIRSA-N 0 2 317.437 0.968 10 0 DCAELN C[C@@H](C[NH+]1CCOCC1)N1CCC[N@H+](Cc2cnn(C)c2)CC1 ZINC000180478385 416197227 /nfs/dbraw/zinc/19/72/27/416197227.db2.gz RLJGZJLHCQODCO-INIZCTEOSA-N 0 2 321.469 0.649 10 0 DCAELN CC(C)(NC(=O)C1=NN(c2ccc(F)cc2)CC1=O)C(N)=O ZINC000180966208 416202013 /nfs/dbraw/zinc/20/20/13/416202013.db2.gz WAGZXNLLCLPESH-UHFFFAOYSA-N 0 2 306.297 0.711 10 0 DCAELN Cn1ncc2c1[nH]cc(C(=O)N1C[C@H]3CCC[C@@H](C1)C3O)c2=O ZINC000182035546 416214401 /nfs/dbraw/zinc/21/44/01/416214401.db2.gz UKLVMEZEKULVPY-HWYHXSKPSA-N 0 2 316.361 0.907 10 0 DCAELN CC(C)(C)C(=O)NCCC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000568056073 417074076 /nfs/dbraw/zinc/07/40/76/417074076.db2.gz XDACBFVDRNZHFZ-SNVBAGLBSA-N 0 2 323.397 0.769 10 0 DCAELN COC(=O)[C@H](N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1)C1(OC)CCC1 ZINC000459494320 271998905 /nfs/dbraw/zinc/99/89/05/271998905.db2.gz AMQADBHFSRVKJW-QWRGUYRKSA-N 0 2 324.381 0.800 10 0 DCAELN NC(=O)c1cccc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)c1 ZINC000550157435 288211982 /nfs/dbraw/zinc/21/19/82/288211982.db2.gz BRJDKGWOAYTYGX-NSHDSACASA-N 0 2 315.333 0.629 10 0 DCAELN CN1CCO[C@@H]2CN(C(=O)c3cc(F)c(F)c(O)c3F)C[C@@H]21 ZINC000366460313 290095812 /nfs/dbraw/zinc/09/58/12/290095812.db2.gz YLRIZWPPBOCGSX-VHSXEESVSA-N 0 2 316.279 0.965 10 0 DCAELN NC(=O)[C@@]1(O)CCC[N@H+](Cc2ccc(-n3cc[nH+]c3)nc2)C1 ZINC000284883014 131119817 /nfs/dbraw/zinc/11/98/17/131119817.db2.gz QSUPTZKEPQIVPQ-OAHLLOKOSA-N 0 2 301.350 0.080 10 0 DCAELN C[N@H+]1CCO[C@@H](CNC(=O)c2ccncc2Br)C1 ZINC000151131980 395979880 /nfs/dbraw/zinc/97/98/80/395979880.db2.gz XNOLXFNIUFCHNZ-VIFPVBQESA-N 0 2 314.183 0.905 10 0 DCAELN CN(C)c1[nH+]cccc1O[C@H]1CCN(C(=O)NCCC(=O)[O-])C1 ZINC000263386991 396215404 /nfs/dbraw/zinc/21/54/04/396215404.db2.gz PVTAAMAUAWOKSF-NSHDSACASA-N 0 2 322.365 0.785 10 0 DCAELN Cc1n[nH]cc1C[NH+]1CCN(C[C@@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000121072885 158206651 /nfs/dbraw/zinc/20/66/51/158206651.db2.gz UIAXARYQCGTXBP-QGZVFWFLSA-N 0 2 321.469 0.945 10 0 DCAELN CCC(CC)(CNC(=O)NC[C@H]1C[N@H+](C)CCO1)C(=O)[O-] ZINC000165181960 158364370 /nfs/dbraw/zinc/36/43/70/158364370.db2.gz NCQGMOXLAJBHHO-NSHDSACASA-N 0 2 301.387 0.507 10 0 DCAELN CCC(CC)(CNC(=O)NC[C@H]1C[N@@H+](C)CCO1)C(=O)[O-] ZINC000165181960 158364373 /nfs/dbraw/zinc/36/43/73/158364373.db2.gz NCQGMOXLAJBHHO-NSHDSACASA-N 0 2 301.387 0.507 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)N1CC(=O)N(C)[C@H](C)C1)c2=O ZINC000407974343 160000952 /nfs/dbraw/zinc/00/09/52/160000952.db2.gz SXUPZHUMLQRGQI-SNVBAGLBSA-N 0 2 314.345 0.947 10 0 DCAELN C[C@@H]1C[C@H]1N1C[C@H](NS(=O)(=O)CC(F)(F)F)CC1=O ZINC000408318666 160084214 /nfs/dbraw/zinc/08/42/14/160084214.db2.gz ZZOBMYNZUGYLRG-BWZBUEFSSA-N 0 2 300.302 0.477 10 0 DCAELN CC(C)Oc1cccnc1C(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC000080034219 415473100 /nfs/dbraw/zinc/47/31/00/415473100.db2.gz OHMGRLBQKVDQHX-UHFFFAOYSA-N 0 2 305.338 0.643 10 0 DCAELN Cn1ncc2c1[nH]cc(C(=O)N[C@@H]1CCc3n[nH]cc3C1)c2=O ZINC000119252383 415741873 /nfs/dbraw/zinc/74/18/73/415741873.db2.gz LDGONTZEYHPRCZ-SECBINFHSA-N 0 2 312.333 0.684 10 0 DCAELN O=C(c1ccc(-c2nc(=O)o[nH]2)cc1)N1CC(n2ccnn2)C1 ZINC000356917135 416005001 /nfs/dbraw/zinc/00/50/01/416005001.db2.gz NCIHVXRHZLWENS-UHFFFAOYSA-N 0 2 312.289 0.319 10 0 DCAELN Cc1cccc2c(=O)c(C(=O)N(C)Cc3nnnn3C)c[nH]c12 ZINC000361501001 416441490 /nfs/dbraw/zinc/44/14/90/416441490.db2.gz LLTQZPNUGRHMSN-UHFFFAOYSA-N 0 2 312.333 0.632 10 0 DCAELN COC(=O)[C@@H](N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1)C1(OC)CCC1 ZINC000459494321 271998508 /nfs/dbraw/zinc/99/85/08/271998508.db2.gz AMQADBHFSRVKJW-WDEREUQCSA-N 0 2 324.381 0.800 10 0 DCAELN Cc1n[nH]cc1NS(=O)(=O)c1ccccc1S(C)(=O)=O ZINC000119977476 526557633 /nfs/dbraw/zinc/55/76/33/526557633.db2.gz BXTXZIJOTKVTPL-UHFFFAOYSA-N 0 2 315.376 0.922 10 0 DCAELN CC[N@@H+]1CCN(S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)C[C@@H]1C ZINC000110718712 659407527 /nfs/dbraw/zinc/40/75/27/659407527.db2.gz APYKYCDVYNRGMR-VIFPVBQESA-N 0 2 301.368 0.428 10 0 DCAELN CC[N@H+]1CCN(S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)C[C@@H]1C ZINC000110718712 659407530 /nfs/dbraw/zinc/40/75/30/659407530.db2.gz APYKYCDVYNRGMR-VIFPVBQESA-N 0 2 301.368 0.428 10 0 DCAELN O=C(Cn1[nH]cc2c(=O)ncnc1-2)NCCc1ccccc1O ZINC000730590710 664795779 /nfs/dbraw/zinc/79/57/79/664795779.db2.gz SVOICMXXRSQZTG-UHFFFAOYSA-N 0 2 313.317 0.136 10 0 DCAELN Cn1cnc2c(c1=O)CCN(C(=O)c1noc3c1CCCC3)C2 ZINC000328618959 231249634 /nfs/dbraw/zinc/24/96/34/231249634.db2.gz FHVKRHSGFHVLTO-UHFFFAOYSA-N 0 2 314.345 0.846 10 0 DCAELN CC(C)(C)CCS(=O)(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000230012485 395877437 /nfs/dbraw/zinc/87/74/37/395877437.db2.gz CHKJVFMRGHMPMY-SNVBAGLBSA-N 0 2 303.384 0.761 10 0 DCAELN CC(C)(C)CCS(=O)(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000230012485 395877440 /nfs/dbraw/zinc/87/74/40/395877440.db2.gz CHKJVFMRGHMPMY-SNVBAGLBSA-N 0 2 303.384 0.761 10 0 DCAELN CNc1cc(N2CCC[C@@H]2CNC(=O)[C@H]2C[C@H](F)C[NH2+]2)nc[nH+]1 ZINC000188925897 396388717 /nfs/dbraw/zinc/38/87/17/396388717.db2.gz GKSHWXSDEBPWRC-QJPTWQEYSA-N 0 2 322.388 0.303 10 0 DCAELN COCC[N@@H+]1CCN(c2ncc(C(N)=O)cc2Cl)C[C@H]1C ZINC000109320179 158135975 /nfs/dbraw/zinc/13/59/75/158135975.db2.gz SKSAIVAOSBNUPY-SNVBAGLBSA-N 0 2 312.801 0.991 10 0 DCAELN Cc1n[nH]cc1C[NH+]1CCN(C[C@H]2C[N@H+](C(C)C)CCO2)CC1 ZINC000121073057 158206842 /nfs/dbraw/zinc/20/68/42/158206842.db2.gz UIAXARYQCGTXBP-KRWDZBQOSA-N 0 2 321.469 0.945 10 0 DCAELN Cc1cc(C(=O)NCc2cscn2)[nH]c2nc(=O)[nH]c(=O)c1-2 ZINC000174400212 416078297 /nfs/dbraw/zinc/07/82/97/416078297.db2.gz JFNFFNIWUOYGTN-UHFFFAOYSA-N 0 2 317.330 0.719 10 0 DCAELN O=C(NC[C@@H]1C[NH+]2CCN1CC2)c1cc(F)c(F)c([O-])c1F ZINC000183403622 416239715 /nfs/dbraw/zinc/23/97/15/416239715.db2.gz IRAXSYULBOCLOV-MRVPVSSYSA-N 0 2 315.295 0.539 10 0 DCAELN CN(Cc1nnnn1C)C(=O)c1cc(F)c(F)c(O)c1F ZINC000542655858 416627085 /nfs/dbraw/zinc/62/70/85/416627085.db2.gz MZVFSZIEVFWPQI-UHFFFAOYSA-N 0 2 301.228 0.605 10 0 DCAELN C[C@@H]1CN(C(=O)c2cc(F)c(O)c(F)c2)CCS1(=O)=O ZINC000186823308 296913088 /nfs/dbraw/zinc/91/30/88/296913088.db2.gz JUBNZYNFAGYYKB-SSDOTTSWSA-N 0 2 305.302 0.930 10 0 DCAELN Cc1nc2ncnn2c(N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)c1C ZINC000550737725 288218995 /nfs/dbraw/zinc/21/89/95/288218995.db2.gz QRMDCKOKKHGIEU-SNVBAGLBSA-N 0 2 314.353 0.949 10 0 DCAELN N=C1NC(=O)[C@H](CC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)S1 ZINC000742598799 667794730 /nfs/dbraw/zinc/79/47/30/667794730.db2.gz PAAHCPPONGVTCN-RQJHMYQMSA-N 0 2 324.328 0.296 10 0 DCAELN CN1CC[N@H+](Cc2ccccc2)[C@@H](CNC(=O)CC(=O)[O-])C1 ZINC000694793052 976724446 /nfs/dbraw/zinc/72/44/46/976724446.db2.gz CVKOLJHOSFPNEB-AWEZNQCLSA-N 0 2 305.378 0.394 10 0 DCAELN CN1CC[N@@H+](Cc2ccccc2)[C@@H](CNC(=O)CC(=O)[O-])C1 ZINC000694793052 976724452 /nfs/dbraw/zinc/72/44/52/976724452.db2.gz CVKOLJHOSFPNEB-AWEZNQCLSA-N 0 2 305.378 0.394 10 0 DCAELN O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)c1cccs1 ZINC000092778584 304151117 /nfs/dbraw/zinc/15/11/17/304151117.db2.gz CCYTVYDEXQMGBI-VIFPVBQESA-N 0 2 313.360 0.671 10 0 DCAELN O=C([O-])[C@@H]1Cc2[nH+]c[nH]c2CN1S(=O)(=O)c1cccs1 ZINC000092778584 304151119 /nfs/dbraw/zinc/15/11/19/304151119.db2.gz CCYTVYDEXQMGBI-VIFPVBQESA-N 0 2 313.360 0.671 10 0 DCAELN C[C@H](CNC(=O)N(C)C[C@@H]1CCC[N@@H+](C)C1)[NH+]1CCOCC1 ZINC000115796681 395841683 /nfs/dbraw/zinc/84/16/83/395841683.db2.gz CCEXGGBXRNPCPB-HUUCEWRRSA-N 0 2 312.458 0.690 10 0 DCAELN Cc1ncc(S(=O)(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])s1 ZINC000230012490 395877511 /nfs/dbraw/zinc/87/75/11/395877511.db2.gz WVDUEJZQFDPQPE-QMMMGPOBSA-N 0 2 316.364 0.149 10 0 DCAELN CO[C@H]1CN(C(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)CC[C@H]1C ZINC000188046362 396378378 /nfs/dbraw/zinc/37/83/78/396378378.db2.gz NNTVFRLVUKVSPF-KCJUWKMLSA-N 0 2 318.333 0.108 10 0 DCAELN CC(C)[N@@H+]1CCO[C@@H](CN2CC[NH+](CCn3cccn3)CC2)C1 ZINC000105846057 158130632 /nfs/dbraw/zinc/13/06/32/158130632.db2.gz ODYKOHAOSFRJBT-KRWDZBQOSA-N 0 2 321.469 0.610 10 0 DCAELN O=C(CSc1n[nH]c(=O)[nH]1)N1CCc2cc[nH]c(=O)c2C1 ZINC000329342898 159083746 /nfs/dbraw/zinc/08/37/46/159083746.db2.gz PTOGFLIWJNMFNN-UHFFFAOYSA-N 0 2 307.335 0.288 10 0 DCAELN C[C@@H](CNC(=O)N(C)[C@@H]1CC[N@@H+](C)C[C@H]1C)[NH+]1CCOCC1 ZINC000246366085 287082097 /nfs/dbraw/zinc/08/20/97/287082097.db2.gz QMDYEBGMOFNZCC-QLFBSQMISA-N 0 2 312.458 0.689 10 0 DCAELN C[C@@H]1CCN(S(=O)(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)[C@H]1C ZINC000253551921 287121600 /nfs/dbraw/zinc/12/16/00/287121600.db2.gz KVQCYGCICZGYON-SFYZADRCSA-N 0 2 324.362 0.855 10 0 DCAELN C[C@H](O)[C@H]1CCN(c2cc(N3CC[NH+](C4CC4)CC3)ncn2)C1 ZINC000334027151 415788035 /nfs/dbraw/zinc/78/80/35/415788035.db2.gz HXOPNKFHMMBTEC-KBPBESRZSA-N 0 2 317.437 0.968 10 0 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/nfs/dbraw/zinc/00/18/38/418001838.db2.gz SQJNWWVAWPESLM-OLZOCXBDSA-N 0 2 307.350 0.988 10 0 DCAELN C[C@H](C1CC1)n1[nH]cc/c1=N\C(=O)C[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000246165240 526207340 /nfs/dbraw/zinc/20/73/40/526207340.db2.gz AQHFNATYJSDSHV-DEHLGRJESA-N 0 2 306.366 0.621 10 0 DCAELN C[C@H](C1CC1)n1[nH]cc/c1=N\C(=O)C[N@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000246165240 526207346 /nfs/dbraw/zinc/20/73/46/526207346.db2.gz AQHFNATYJSDSHV-DEHLGRJESA-N 0 2 306.366 0.621 10 0 DCAELN CC(C)N1C(=O)C[C@H](NC(=O)c2c(O)cc(F)cc2F)C1=O ZINC000177570911 545891802 /nfs/dbraw/zinc/89/18/02/545891802.db2.gz YQBYUXBLFKPQQZ-VIFPVBQESA-N 0 2 312.272 0.936 10 0 DCAELN COCCS(=O)(=O)CC(=O)Nc1cccc(-c2nnc[nH]2)c1 ZINC000733979684 666835774 /nfs/dbraw/zinc/83/57/74/666835774.db2.gz BOJYJZFVGMKTKR-UHFFFAOYSA-N 0 2 324.362 0.471 10 0 DCAELN COC(=O)[C@H]1CCCCN1S(=O)(=O)NCC(F)(F)F ZINC000127704291 291833729 /nfs/dbraw/zinc/83/37/29/291833729.db2.gz HEGWFMQTANGALF-SSDOTTSWSA-N 0 2 304.290 0.411 10 0 DCAELN [NH3+]C1(C(=O)N2CC[NH+](Cc3cccs3)CC2)CCOCC1 ZINC000132160552 158307823 /nfs/dbraw/zinc/30/78/23/158307823.db2.gz XQHMUNJICZIGDW-UHFFFAOYSA-N 0 2 309.435 0.900 10 0 DCAELN C[C@@H]1CCCN(C(=O)C(=O)N2CCCC[C@H]2c2n[nH]c(=O)[nH]2)C1 ZINC000408197261 160057256 /nfs/dbraw/zinc/05/72/56/160057256.db2.gz HOGAQWWFAGPTSK-MNOVXSKESA-N 0 2 321.381 0.822 10 0 DCAELN Cc1ccc2c(=O)c(C(=O)N3C[C@H](C)O[C@H](CO)C3)c[nH]c2n1 ZINC000408283575 160076140 /nfs/dbraw/zinc/07/61/40/160076140.db2.gz MBEWZCYQSVYRFS-QWRGUYRKSA-N 0 2 317.345 0.866 10 0 DCAELN COC(=O)C1CCN(S(=O)(=O)NCC(F)(F)F)CC1 ZINC000127653495 415889237 /nfs/dbraw/zinc/88/92/37/415889237.db2.gz RGNLGLSMRDDROB-UHFFFAOYSA-N 0 2 304.290 0.268 10 0 DCAELN O=C(NC1(c2nn[nH]n2)CC1)c1ccc(Cn2ccnc2)cc1 ZINC000357065566 416028085 /nfs/dbraw/zinc/02/80/85/416028085.db2.gz FUMUQMWXMNAEMW-UHFFFAOYSA-N 0 2 309.333 0.864 10 0 DCAELN C[C@H](CNC(=O)c1c[nH+]ccc1N(C)C)C[NH+]1CCOCC1 ZINC000183580781 416246581 /nfs/dbraw/zinc/24/65/81/416246581.db2.gz 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/nfs/dbraw/zinc/82/53/97/395825397.db2.gz XQKGWOQAVVSVLW-DTWKUNHWSA-N 0 2 318.317 0.263 10 0 DCAELN O=S(=O)(NCC(F)(F)F)NC[C@]1(O)CCc2ccccc21 ZINC000195432897 395827208 /nfs/dbraw/zinc/82/72/08/395827208.db2.gz MNUMFRFVXATQCS-LLVKDONJSA-N 0 2 324.324 0.807 10 0 DCAELN CC[C@@H](C)[C@H](CO)NC(=O)CCc1c(C)nc2cc[nH]n2c1=O ZINC000606440307 397680873 /nfs/dbraw/zinc/68/08/73/397680873.db2.gz DGZAMQHYARZLGV-MFKMUULPSA-N 0 2 320.393 0.787 10 0 DCAELN CC[C@H](C)[C@H](CO)NC(=O)CCc1c(C)nc2cc[nH]n2c1=O ZINC000606440302 397681362 /nfs/dbraw/zinc/68/13/62/397681362.db2.gz DGZAMQHYARZLGV-GWCFXTLKSA-N 0 2 320.393 0.787 10 0 DCAELN Cc1ccc(S(=O)(=O)N2Cc3[nH+]c[nH]c3C[C@@H]2C(=O)[O-])cc1 ZINC000170307255 158374732 /nfs/dbraw/zinc/37/47/32/158374732.db2.gz ZCIYGMWUDYTAEU-CYBMUJFWSA-N 0 2 321.358 0.918 10 0 DCAELN Cc1ccc(S(=O)(=O)N2Cc3[nH]c[nH+]c3C[C@@H]2C(=O)[O-])cc1 ZINC000170307255 158374734 /nfs/dbraw/zinc/37/47/34/158374734.db2.gz ZCIYGMWUDYTAEU-CYBMUJFWSA-N 0 2 321.358 0.918 10 0 DCAELN O=c1[nH]nc([C@@H]2CCCN(S(=O)(=O)CC(F)(F)F)C2)[nH]1 ZINC000407989827 160004079 /nfs/dbraw/zinc/00/40/79/160004079.db2.gz LPDOWBFOKKOKPA-ZCFIWIBFSA-N 0 2 314.289 0.582 10 0 DCAELN Cc1ccc2c(=O)c(C(=O)N3C[C@H](CO)O[C@@H](C)C3)c[nH]c2n1 ZINC000408283576 160075830 /nfs/dbraw/zinc/07/58/30/160075830.db2.gz MBEWZCYQSVYRFS-WDEREUQCSA-N 0 2 317.345 0.866 10 0 DCAELN O=C(NC[C@@H]1C[N@@H+](C2CC2)CCO1)c1n[nH]c2c1CCCC2 ZINC000127464851 415886919 /nfs/dbraw/zinc/88/69/19/415886919.db2.gz CRXBJDQUNYDNNT-GFCCVEGCSA-N 0 2 304.394 0.882 10 0 DCAELN CC[N@H+]1CCC[C@H](NC(=O)N2CCC[C@@H]2C[NH+]2CCOCC2)C1 ZINC000174233546 416075848 /nfs/dbraw/zinc/07/58/48/416075848.db2.gz SOCWOQSNIISGST-JKSUJKDBSA-N 0 2 324.469 0.977 10 0 DCAELN COc1ccncc1CNC(=O)[C@@H]1CC[C@H](C(=O)[O-])[N@@H+]1C1CC1 ZINC000663226696 418002624 /nfs/dbraw/zinc/00/26/24/418002624.db2.gz KOGZSSXGSLWKHA-QWHCGFSZSA-N 0 2 319.361 0.786 10 0 DCAELN COc1ccncc1CNC(=O)[C@@H]1CC[C@H](C(=O)[O-])[N@H+]1C1CC1 ZINC000663226696 418002627 /nfs/dbraw/zinc/00/26/27/418002627.db2.gz KOGZSSXGSLWKHA-QWHCGFSZSA-N 0 2 319.361 0.786 10 0 DCAELN CC(C)(C)N1C[C@H](NS(=O)(=O)CC(F)(F)F)CC1=O ZINC000408316508 278355530 /nfs/dbraw/zinc/35/55/30/278355530.db2.gz QUEGKLBCQKQGFY-SSDOTTSWSA-N 0 2 302.318 0.868 10 0 DCAELN CC[C@H]1C[C@@H](C(=O)N=S2(=O)CC[NH2+]CC2)[C@@H](C(=O)[O-])C1 ZINC000712148249 548749245 /nfs/dbraw/zinc/74/92/45/548749245.db2.gz OGMVZSSPPZJCSX-AXFHLTTASA-N 0 2 302.396 0.721 10 0 DCAELN C[N@H+]1CCO[C@H](CNC(=O)c2ccncc2Br)C1 ZINC000151131926 395979332 /nfs/dbraw/zinc/97/93/32/395979332.db2.gz XNOLXFNIUFCHNZ-SECBINFHSA-N 0 2 314.183 0.905 10 0 DCAELN C[C@@H]1OCCC[C@H]1C(=O)Nc1nnc(NS(C)(=O)=O)s1 ZINC000276785090 396027815 /nfs/dbraw/zinc/02/78/15/396027815.db2.gz IHSRUIZWUFTSTQ-NKWVEPMBSA-N 0 2 320.396 0.663 10 0 DCAELN C[C@@H]1CN(Cc2nc(=O)c3sccc3[nH]2)CCS1(=O)=O ZINC000155452196 396051558 /nfs/dbraw/zinc/05/15/58/396051558.db2.gz XFWJVZXOONHOSO-MRVPVSSYSA-N 0 2 313.404 0.604 10 0 DCAELN O=C(CO)N1CCN(C(=O)c2cc(F)c(O)c(Cl)c2)CC1 ZINC000184521790 396297861 /nfs/dbraw/zinc/29/78/61/396297861.db2.gz ZMCZCUOXZFHIMJ-UHFFFAOYSA-N 0 2 316.716 0.461 10 0 DCAELN CCOC(=O)C1CCN(S(=O)(=O)NCC(F)(F)F)CC1 ZINC000127650038 158275463 /nfs/dbraw/zinc/27/54/63/158275463.db2.gz JDQZHAKMRUWARK-UHFFFAOYSA-N 0 2 318.317 0.658 10 0 DCAELN CNC(=O)CCN(C)C(=O)c1c[nH]c2nc(C)ccc2c1=O ZINC000171481673 158383093 /nfs/dbraw/zinc/38/30/93/158383093.db2.gz LJIQSYLNNUDOJQ-UHFFFAOYSA-N 0 2 302.334 0.852 10 0 DCAELN Cc1ccc2c(=O)c(C(=O)N3C[C@@H](C)O[C@H](CO)C3)c[nH]c2n1 ZINC000408283574 160075633 /nfs/dbraw/zinc/07/56/33/160075633.db2.gz MBEWZCYQSVYRFS-MNOVXSKESA-N 0 2 317.345 0.866 10 0 DCAELN C[C@@H]1C[C@@H]1N1C[C@@H](NS(=O)(=O)CC(F)(F)F)CC1=O ZINC000408318667 160083822 /nfs/dbraw/zinc/08/38/22/160083822.db2.gz ZZOBMYNZUGYLRG-CSMHCCOUSA-N 0 2 300.302 0.477 10 0 DCAELN COC(=O)Cc1ccc(S(=O)(=O)Nc2ccnn2C)cc1 ZINC000070303113 286910280 /nfs/dbraw/zinc/91/02/80/286910280.db2.gz ZMNQCHBPKMSKEF-UHFFFAOYSA-N 0 2 309.347 0.936 10 0 DCAELN COc1cccc([C@@H]2C[C@@H]2C(=O)NCCCc2n[nH]c(=O)[nH]2)c1 ZINC000080974814 286928007 /nfs/dbraw/zinc/92/80/07/286928007.db2.gz PJNYNPDQEFWBDI-STQMWFEESA-N 0 2 316.361 0.959 10 0 DCAELN COc1ccc2c(c1)ncc(C(=O)NCc1n[nH]c(=O)[nH]1)c2O ZINC000359830669 416361528 /nfs/dbraw/zinc/36/15/28/416361528.db2.gz KISKDKLVERTEFP-UHFFFAOYSA-N 0 2 315.289 0.290 10 0 DCAELN C[C@@H](C1CC1)n1[nH]cc/c1=N\C(=O)C[N@@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000246165233 524326553 /nfs/dbraw/zinc/32/65/53/524326553.db2.gz AQHFNATYJSDSHV-APMVHDFESA-N 0 2 306.366 0.621 10 0 DCAELN C[C@@H](C1CC1)n1[nH]cc/c1=N\C(=O)C[N@H+]1CC[C@@H](C(=O)[O-])C1 ZINC000246165233 524326566 /nfs/dbraw/zinc/32/65/66/524326566.db2.gz AQHFNATYJSDSHV-APMVHDFESA-N 0 2 306.366 0.621 10 0 DCAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NS(=O)(=O)c1ccc(F)cc1 ZINC000006537393 181351975 /nfs/dbraw/zinc/35/19/75/181351975.db2.gz UNXQUSWWSBJXCJ-NSHDSACASA-N 0 2 313.310 0.523 10 0 DCAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NS(=O)(=O)c1ccc(F)cc1 ZINC000006537393 181351978 /nfs/dbraw/zinc/35/19/78/181351978.db2.gz UNXQUSWWSBJXCJ-NSHDSACASA-N 0 2 313.310 0.523 10 0 DCAELN CCn1cc(S(=O)(=O)NCCn2cc[nH+]c2)cc1C(=O)[O-] ZINC000041119913 183167224 /nfs/dbraw/zinc/16/72/24/183167224.db2.gz FNRNEBHQZCUGFI-UHFFFAOYSA-N 0 2 312.351 0.381 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)NCC(=O)NC1CC1)c2=O ZINC000119805702 395876387 /nfs/dbraw/zinc/87/63/87/395876387.db2.gz NGLVPBDKAUGMNL-UHFFFAOYSA-N 0 2 300.318 0.652 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)NCC(=O)NCC1CC1)c2=O ZINC000183613950 396272145 /nfs/dbraw/zinc/27/21/45/396272145.db2.gz HQLOAEIIJPMLMS-UHFFFAOYSA-N 0 2 314.345 0.900 10 0 DCAELN CC(C)C[C@H](CO)N(C)C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000186637189 396354002 /nfs/dbraw/zinc/35/40/02/396354002.db2.gz QAFMIMKLIOPZQA-SNVBAGLBSA-N 0 2 320.349 0.090 10 0 DCAELN Cn1ncc2c1[nH]cc(C(=O)N[C@@H]1C[C@@H]3OCCC[C@H]13)c2=O ZINC000189330338 396394085 /nfs/dbraw/zinc/39/40/85/396394085.db2.gz YMVNOKKARJDBKR-FXAINCCUSA-N 0 2 302.334 0.971 10 0 DCAELN O=C1CC[C@@H](NS(=O)(=O)CC(F)(F)F)[C@@H](C2CC2)N1 ZINC000408017449 397343624 /nfs/dbraw/zinc/34/36/24/397343624.db2.gz RZFRSELMPAEUKD-VXNVDRBHSA-N 0 2 300.302 0.525 10 0 DCAELN C[C@H]1CCCN(C(=O)C(=O)N2CCCC[C@H]2c2n[nH]c(=O)[nH]2)C1 ZINC000408197262 160057296 /nfs/dbraw/zinc/05/72/96/160057296.db2.gz HOGAQWWFAGPTSK-QWRGUYRKSA-N 0 2 321.381 0.822 10 0 DCAELN COCc1nnc([C@H]2CCCCN2S(=O)(=O)N(C)C)[nH]1 ZINC000408203634 160059141 /nfs/dbraw/zinc/05/91/41/160059141.db2.gz DTCSKCFLYFNUAZ-SECBINFHSA-N 0 2 303.388 0.285 10 0 DCAELN COCc1nnc([C@H]2CCCCN2S(=O)(=O)NC(C)C)[nH]1 ZINC000408207465 160059747 /nfs/dbraw/zinc/05/97/47/160059747.db2.gz SDXJGICWUJWDOT-SNVBAGLBSA-N 0 2 317.415 0.721 10 0 DCAELN Cc1nc(NC(=O)CN2CC[NH+](Cc3ccccc3)CC2)n[nH]1 ZINC000171549409 416040093 /nfs/dbraw/zinc/04/00/93/416040093.db2.gz MJNRGAUSTGTAFC-UHFFFAOYSA-N 0 2 314.393 0.869 10 0 DCAELN CS(=O)(=O)N[C@@H]1CCN(C(=O)c2cc(F)c(O)c(F)c2)C1 ZINC000183636022 416248302 /nfs/dbraw/zinc/24/83/02/416248302.db2.gz LVHLLPKVTJNBFU-MRVPVSSYSA-N 0 2 320.317 0.434 10 0 DCAELN C[N@@H+]1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2nnc[nH]2)C1 ZINC000620724169 417269343 /nfs/dbraw/zinc/26/93/43/417269343.db2.gz WXFKZCZEBQXQBQ-AWEZNQCLSA-N 0 2 314.393 0.351 10 0 DCAELN C[N@H+]1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2nnc[nH]2)C1 ZINC000620724169 417269350 /nfs/dbraw/zinc/26/93/50/417269350.db2.gz WXFKZCZEBQXQBQ-AWEZNQCLSA-N 0 2 314.393 0.351 10 0 DCAELN C[N@@H+]1CCN(Cc2ccccc2)[C@@H](CNC(=O)c2ncn[nH]2)C1 ZINC000620724169 417269357 /nfs/dbraw/zinc/26/93/57/417269357.db2.gz WXFKZCZEBQXQBQ-AWEZNQCLSA-N 0 2 314.393 0.351 10 0 DCAELN Cc1ccccc1S(O)=CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000157089798 525451067 /nfs/dbraw/zinc/45/10/67/525451067.db2.gz RQNZPVYWLHHMFD-GTJPDFRWSA-N 0 2 308.403 0.827 10 0 DCAELN CCNC(=O)C1CN(C(=O)c2c[nH]c3nc(C)ccc3c2=O)C1 ZINC000126191474 545768392 /nfs/dbraw/zinc/76/83/92/545768392.db2.gz XSUHOWZHVSWQEJ-UHFFFAOYSA-N 0 2 314.345 0.852 10 0 DCAELN CN1CC[N@H+](Cc2ccccc2)[C@H](CNC(=O)CC(=O)[O-])C1 ZINC000694793053 976723722 /nfs/dbraw/zinc/72/37/22/976723722.db2.gz CVKOLJHOSFPNEB-CQSZACIVSA-N 0 2 305.378 0.394 10 0 DCAELN CN1CC[N@@H+](Cc2ccccc2)[C@H](CNC(=O)CC(=O)[O-])C1 ZINC000694793053 976723729 /nfs/dbraw/zinc/72/37/29/976723729.db2.gz CVKOLJHOSFPNEB-CQSZACIVSA-N 0 2 305.378 0.394 10 0 DCAELN CN(Cc1nc(=O)c2sccc2[nH]1)C(=O)[C@@H]1CNC(=O)C1 ZINC000110348830 194323481 /nfs/dbraw/zinc/32/34/81/194323481.db2.gz HXLCMRMGDAWNFX-ZETCQYMHSA-N 0 2 306.347 0.079 10 0 DCAELN Cc1cccc(S(=O)(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c1 ZINC000040162644 395733002 /nfs/dbraw/zinc/73/30/02/395733002.db2.gz NKXOJRIHICFBPN-GFCCVEGCSA-N 0 2 309.347 0.692 10 0 DCAELN Cc1cccc(S(=O)(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c1 ZINC000040162644 395733004 /nfs/dbraw/zinc/73/30/04/395733004.db2.gz NKXOJRIHICFBPN-GFCCVEGCSA-N 0 2 309.347 0.692 10 0 DCAELN CC(=O)N1CCCC[C@@H]1C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000578870461 397495675 /nfs/dbraw/zinc/49/56/75/397495675.db2.gz AUSLLAHKOZUQBF-GFCCVEGCSA-N 0 2 321.381 0.617 10 0 DCAELN O=C(c1cnn2ccncc12)N1CCCC[C@@H]1c1n[nH]c(=O)[nH]1 ZINC000329187731 159071736 /nfs/dbraw/zinc/07/17/36/159071736.db2.gz QETCINLCSBTDCJ-SNVBAGLBSA-N 0 2 313.321 0.920 10 0 DCAELN C[C@@H]1CCCN(C(=O)C(=O)N2CCCC[C@@H]2c2n[nH]c(=O)[nH]2)C1 ZINC000408197260 160057264 /nfs/dbraw/zinc/05/72/64/160057264.db2.gz HOGAQWWFAGPTSK-GHMZBOCLSA-N 0 2 321.381 0.822 10 0 DCAELN C[C@@H]1CN(C(=O)c2s[n-]c(=O)c2Cl)CC[N@@H+]1CCO ZINC000408454856 160111922 /nfs/dbraw/zinc/11/19/22/160111922.db2.gz CGIYJIMRJQZOPO-SSDOTTSWSA-N 0 2 305.787 0.641 10 0 DCAELN C[C@@H]1CN(C(=O)c2s[n-]c(=O)c2Cl)CC[N@H+]1CCO ZINC000408454856 160111924 /nfs/dbraw/zinc/11/19/24/160111924.db2.gz CGIYJIMRJQZOPO-SSDOTTSWSA-N 0 2 305.787 0.641 10 0 DCAELN C[C@@H](C(=O)[N-]S(=O)(=O)C1COC1)[N@@H+]1CCc2ccccc2C1 ZINC000408475122 160116403 /nfs/dbraw/zinc/11/64/03/160116403.db2.gz BPXRZRCGOOLMNW-NSHDSACASA-N 0 2 324.402 0.278 10 0 DCAELN C[C@@H](C(=O)[N-]S(=O)(=O)C1COC1)[N@H+]1CCc2ccccc2C1 ZINC000408475122 160116405 /nfs/dbraw/zinc/11/64/05/160116405.db2.gz BPXRZRCGOOLMNW-NSHDSACASA-N 0 2 324.402 0.278 10 0 DCAELN C[C@H]1CN(C(=O)Nc2ccc(C3CC3)nn2)CCS1(=O)=O ZINC000329609013 416180677 /nfs/dbraw/zinc/18/06/77/416180677.db2.gz IWCJZBMRICMRCM-VIFPVBQESA-N 0 2 310.379 1.005 10 0 DCAELN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NS(=O)(=O)c1ccsc1 ZINC000551995869 288256364 /nfs/dbraw/zinc/25/63/64/288256364.db2.gz WRFSPEIYPRVDDW-SECBINFHSA-N 0 2 301.349 0.445 10 0 DCAELN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NS(=O)(=O)c1ccsc1 ZINC000551995869 288256366 /nfs/dbraw/zinc/25/63/66/288256366.db2.gz WRFSPEIYPRVDDW-SECBINFHSA-N 0 2 301.349 0.445 10 0 DCAELN CNC(=O)[C@H]1CN(C(=O)c2c(O)cc(F)cc2F)CCO1 ZINC000183988591 545909772 /nfs/dbraw/zinc/90/97/72/545909772.db2.gz ABVFRURZHJWEGC-SNVBAGLBSA-N 0 2 300.261 0.257 10 0 DCAELN CCn1[n-]nnc1=NC(=O)N(C)C[C@@H]1CCn2cc[nH+]c2C1 ZINC000888329647 667296285 /nfs/dbraw/zinc/29/62/85/667296285.db2.gz GZPWSKABPYZSPU-SNVBAGLBSA-N 0 2 304.358 0.038 10 0 DCAELN CCC[NH+]1CCN(S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)CC1 ZINC000022160658 182312007 /nfs/dbraw/zinc/31/20/07/182312007.db2.gz QKLLBGMOHQGSFY-UHFFFAOYSA-N 0 2 301.368 0.429 10 0 DCAELN NC(=O)[C@]1(O)CCC[N@H+](Cc2ccc(-n3cc[nH+]c3)nc2)C1 ZINC000284883010 131119559 /nfs/dbraw/zinc/11/95/59/131119559.db2.gz QSUPTZKEPQIVPQ-HNNXBMFYSA-N 0 2 301.350 0.080 10 0 DCAELN Nc1n[nH]c(S(=O)(=O)CCOc2ccccc2Cl)n1 ZINC000008015985 395683909 /nfs/dbraw/zinc/68/39/09/395683909.db2.gz QDTMYOUNIOSLBD-UHFFFAOYSA-N 0 2 302.743 0.893 10 0 DCAELN C[C@H](C(F)(F)F)S(=O)(=O)N[C@H]1CC(=O)N(C2CC2)C1 ZINC000184629940 396300536 /nfs/dbraw/zinc/30/05/36/396300536.db2.gz JABABWBBHYLWMS-RQJHMYQMSA-N 0 2 300.302 0.620 10 0 DCAELN O=C1C[C@H](NS(=O)(=O)CC(F)(F)F)[C@H]2CCCCN12 ZINC000407974492 397342776 /nfs/dbraw/zinc/34/27/76/397342776.db2.gz BMIUVGSRINMTGI-JGVFFNPUSA-N 0 2 300.302 0.622 10 0 DCAELN CC(C)C[C@@H](CNC(=O)NC[C@@H]1C[N@H+](C)CCO1)C(=O)[O-] ZINC000094706371 158122532 /nfs/dbraw/zinc/12/25/32/158122532.db2.gz XLRDCRKFRVACMA-NWDGAFQWSA-N 0 2 301.387 0.363 10 0 DCAELN CC(C)C[C@@H](CNC(=O)NC[C@@H]1C[N@@H+](C)CCO1)C(=O)[O-] ZINC000094706371 158122533 /nfs/dbraw/zinc/12/25/33/158122533.db2.gz XLRDCRKFRVACMA-NWDGAFQWSA-N 0 2 301.387 0.363 10 0 DCAELN CC[C@H](C(=O)NC[C@@H]1CCCN1c1cc(NC)[nH+]cn1)[NH+](C)C ZINC000164436394 416016736 /nfs/dbraw/zinc/01/67/36/416016736.db2.gz GLFQSSBQZQHRDR-QWHCGFSZSA-N 0 2 320.441 0.944 10 0 DCAELN C(N=c1[n-]c(C2CCOCC2)no1)C1([NH+]2CCOCC2)CC1 ZINC000576804209 417637268 /nfs/dbraw/zinc/63/72/68/417637268.db2.gz KPJLXBRHMNXECT-UHFFFAOYSA-N 0 2 308.382 0.662 10 0 DCAELN CC(C)(C)CS(=O)(=O)N1Cc2[nH+]c[nH]c2C[C@@H]1C(=O)[O-] ZINC000092778611 545724148 /nfs/dbraw/zinc/72/41/48/545724148.db2.gz ZYCJVMNWKOWOJC-SNVBAGLBSA-N 0 2 301.368 0.597 10 0 DCAELN CC(C)(C)CS(=O)(=O)N1Cc2[nH]c[nH+]c2C[C@@H]1C(=O)[O-] ZINC000092778611 545724152 /nfs/dbraw/zinc/72/41/52/545724152.db2.gz ZYCJVMNWKOWOJC-SNVBAGLBSA-N 0 2 301.368 0.597 10 0 DCAELN CO[C@H](C)c1nsc(NCCN2CCCS2(=O)=O)n1 ZINC000405365372 546229453 /nfs/dbraw/zinc/22/94/53/546229453.db2.gz UDIHMSSLWJUHOU-MRVPVSSYSA-N 0 2 306.413 0.115 10 0 DCAELN N=C1NC(=O)[C@H](CC(=O)N2CCC(c3ncc[nH]3)CC2)S1 ZINC000742598429 667794218 /nfs/dbraw/zinc/79/42/18/667794218.db2.gz AVFDDTDAEPNFFP-VIFPVBQESA-N 0 2 307.379 0.672 10 0 DCAELN C[C@H](NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C1CCCC1 ZINC000172135927 299254801 /nfs/dbraw/zinc/25/48/01/299254801.db2.gz QHOCLTNTURJJIV-QMMMGPOBSA-N 0 2 302.334 0.920 10 0 DCAELN C[C@H]1CN(C(=O)c2cc(F)c(F)c([O-])c2F)CC[N@@H+]1CCO ZINC000187274272 200087115 /nfs/dbraw/zinc/08/71/15/200087115.db2.gz AMVPKQPKCKAQPU-QMMMGPOBSA-N 0 2 318.295 0.948 10 0 DCAELN C[C@H]1CN(C(=O)c2cc(F)c(F)c([O-])c2F)CC[N@H+]1CCO ZINC000187274272 200087116 /nfs/dbraw/zinc/08/71/16/200087116.db2.gz AMVPKQPKCKAQPU-QMMMGPOBSA-N 0 2 318.295 0.948 10 0 DCAELN NC(=S)c1cccc(S(=O)(=O)Nc2nncs2)c1 ZINC000019814737 182153321 /nfs/dbraw/zinc/15/33/21/182153321.db2.gz HGNJXMHDPFETAO-UHFFFAOYSA-N 0 2 300.390 0.973 10 0 DCAELN CCOC(=O)CC(=O)C[C@](O)(C(=O)OCC)C(F)(F)F ZINC000012506013 395687705 /nfs/dbraw/zinc/68/77/05/395687705.db2.gz SRWPIDLOQORYQZ-JTQLQIEISA-N 0 2 300.229 0.755 10 0 DCAELN CCOC(=O)CC(O)=C[C@](O)(C(=O)OCC)C(F)(F)F ZINC000012506013 395687706 /nfs/dbraw/zinc/68/77/06/395687706.db2.gz SRWPIDLOQORYQZ-JTQLQIEISA-N 0 2 300.229 0.755 10 0 DCAELN O=S(=O)(NCC(F)(F)F)N1C[C@H]2CCC[C@@H](C1)C2O ZINC000195289670 395823730 /nfs/dbraw/zinc/82/37/30/395823730.db2.gz WJZDTSZLVOJDJI-JVHMLUBASA-N 0 2 302.318 0.476 10 0 DCAELN CS(=O)(=O)NCCCNC(=O)c1cc(F)c(O)c(Cl)c1 ZINC000187177462 396364410 /nfs/dbraw/zinc/36/44/10/396364410.db2.gz MCJQEMOMVIFBHF-UHFFFAOYSA-N 0 2 324.761 0.854 10 0 DCAELN CC[C@@H]1CCN1S(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000292004546 396524519 /nfs/dbraw/zinc/52/45/19/396524519.db2.gz VFOZUCBKYXAKOX-SSDOTTSWSA-N 0 2 310.335 0.609 10 0 DCAELN O=C(CSc1n[nH]c(=O)[nH]1)N1CCO[C@@]2(CCCOC2)C1 ZINC000329198481 159072555 /nfs/dbraw/zinc/07/25/55/159072555.db2.gz WQQNXIQKURKLTE-LBPRGKRZSA-N 0 2 314.367 0.010 10 0 DCAELN Cn1ncc2c1[nH]cc(C(=O)N[C@@H]1CCCn3ncnc31)c2=O ZINC000119327825 415742740 /nfs/dbraw/zinc/74/27/40/415742740.db2.gz YLZKBSBPQVLXGS-SNVBAGLBSA-N 0 2 313.321 0.530 10 0 DCAELN C[C@H]1CN(C(=O)c2c[nH+]ccc2N(C)C)C[C@H]1[NH+]1CCOCC1 ZINC000183591266 416247096 /nfs/dbraw/zinc/24/70/96/416247096.db2.gz KAMNJGQZHQHJQQ-XJKSGUPXSA-N 0 2 318.421 0.940 10 0 DCAELN CC(C)(C)n1cnc(=NC(=O)N=c2ccn(CC(F)F)[nH]2)[nH]1 ZINC000525842988 417153083 /nfs/dbraw/zinc/15/30/83/417153083.db2.gz SCLRURLUDKUSAL-UHFFFAOYSA-N 0 2 313.312 0.983 10 0 DCAELN O=C(NC1CC1)c1noc([C@H]2CCCN2Cc2n[nH]c(=O)[nH]2)n1 ZINC000328629270 231264104 /nfs/dbraw/zinc/26/41/04/231264104.db2.gz IBUWUMCXVNJQJQ-MRVPVSSYSA-N 0 2 319.325 0.123 10 0 DCAELN O=S(=O)(NCC(F)(F)F)N1CCO[C@H]([C@H]2CCCO2)C1 ZINC000195358500 395825655 /nfs/dbraw/zinc/82/56/55/395825655.db2.gz XQKGWOQAVVSVLW-BDAKNGLRSA-N 0 2 318.317 0.263 10 0 DCAELN CC(C)C[C@@H](CO)N(C)C(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000186637174 396354295 /nfs/dbraw/zinc/35/42/95/396354295.db2.gz QAFMIMKLIOPZQA-JTQLQIEISA-N 0 2 320.349 0.090 10 0 DCAELN COC(=O)c1ncsc1S(=O)(=O)N[C@@H](C)C(F)F ZINC000389704095 397297176 /nfs/dbraw/zinc/29/71/76/397297176.db2.gz WEANFCNBUVIZHA-BYPYZUCNSA-N 0 2 300.308 0.862 10 0 DCAELN C[C@H](C(F)(F)F)S(=O)(=O)NCc1nnc2n1CCCC2 ZINC000192950023 158579450 /nfs/dbraw/zinc/57/94/50/158579450.db2.gz HMYWSJHQMARWJZ-SSDOTTSWSA-N 0 2 312.317 0.985 10 0 DCAELN Cc1ccc(S(=O)(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)o1 ZINC000407991233 160005085 /nfs/dbraw/zinc/00/50/85/160005085.db2.gz UCKBIEXGCJCPKH-SECBINFHSA-N 0 2 312.351 0.980 10 0 DCAELN C[C@@H](CNC(=O)N(C)[C@H]1CC[N@@H+](C)C[C@H]1C)[NH+]1CCOCC1 ZINC000246366065 287082135 /nfs/dbraw/zinc/08/21/35/287082135.db2.gz QMDYEBGMOFNZCC-ILXRZTDVSA-N 0 2 312.458 0.689 10 0 DCAELN O=c1nc(CN2CCO[C@@]3(CCOC3)C2)[nH]c2ccsc21 ZINC000185133399 416252490 /nfs/dbraw/zinc/25/24/90/416252490.db2.gz AYTGHOQKDAAFDT-AWEZNQCLSA-N 0 2 307.375 0.976 10 0 DCAELN CNc1ncc(C(=O)NN2C(=O)NC3(CCCCC3)C2=O)s1 ZINC000362688352 416570631 /nfs/dbraw/zinc/57/06/31/416570631.db2.gz LWOQYAOELAUQEB-UHFFFAOYSA-N 0 2 323.378 1.084 10 0 DCAELN Cc1nc(SCC(=O)N2CCC[C@H](c3nn[nH]n3)C2)n[nH]1 ZINC000539323580 416577576 /nfs/dbraw/zinc/57/75/76/416577576.db2.gz IXLDEFSSWKMUAZ-QMMMGPOBSA-N 0 2 308.371 0.125 10 0 DCAELN Cc1nnc(SCC(=O)N2CCC[C@H](c3nn[nH]n3)C2)[nH]1 ZINC000539323580 416577582 /nfs/dbraw/zinc/57/75/82/416577582.db2.gz IXLDEFSSWKMUAZ-QMMMGPOBSA-N 0 2 308.371 0.125 10 0 DCAELN CN(C)c1ccc(NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)cn1 ZINC000730520931 664784887 /nfs/dbraw/zinc/78/48/87/664784887.db2.gz LYUSHUCCZDSLRH-UHFFFAOYSA-N 0 2 313.321 0.171 10 0 DCAELN CO[C@@H](C(=O)[O-])C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000713259506 941007424 /nfs/dbraw/zinc/00/74/24/941007424.db2.gz LDCLWJDPYWNBIF-UONOGXRCSA-N 0 2 322.361 0.103 10 0 DCAELN CO[C@@H](C(=O)[O-])C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000713259506 941007419 /nfs/dbraw/zinc/00/74/19/941007419.db2.gz LDCLWJDPYWNBIF-UONOGXRCSA-N 0 2 322.361 0.103 10 0 DCAELN CCCCN(C)S(=O)(=O)N1Cc2[nH+]c[nH]c2C[C@@H]1C(=O)[O-] ZINC000092778627 395733096 /nfs/dbraw/zinc/73/30/96/395733096.db2.gz AWQYXJOWDYCZBE-LLVKDONJSA-N 0 2 316.383 0.198 10 0 DCAELN CCCCN(C)S(=O)(=O)N1Cc2[nH]c[nH+]c2C[C@@H]1C(=O)[O-] ZINC000092778627 395733097 /nfs/dbraw/zinc/73/30/97/395733097.db2.gz AWQYXJOWDYCZBE-LLVKDONJSA-N 0 2 316.383 0.198 10 0 DCAELN Cn1ncc2c1[nH]cc(C(=O)N[C@H]1CCc3ncnn3C1)c2=O ZINC000119247957 415738974 /nfs/dbraw/zinc/73/89/74/415738974.db2.gz YHKAVCGPYNEASQ-QMMMGPOBSA-N 0 2 313.321 0.010 10 0 DCAELN COC[C@@]1(C(=O)[O-])CCN(C(=O)NCCc2cn(C)c[nH+]2)C1 ZINC000313232777 416107989 /nfs/dbraw/zinc/10/79/89/416107989.db2.gz BIVBCXMIBVJKIQ-CQSZACIVSA-N 0 2 310.354 0.095 10 0 DCAELN Cn1ncc2c1ncn(CC(=O)Nc1ccc3nn[nH]c3c1)c2=O ZINC000176731648 416133140 /nfs/dbraw/zinc/13/31/40/416133140.db2.gz SKNIMGGUIYJERO-UHFFFAOYSA-N 0 2 324.304 0.040 10 0 DCAELN NC(=O)c1cccc(S(=O)(=O)Nc2ccc3nn[nH]c3c2)c1 ZINC000177828233 416153008 /nfs/dbraw/zinc/15/30/08/416153008.db2.gz JVRGPDFQIGYSJN-UHFFFAOYSA-N 0 2 317.330 0.858 10 0 DCAELN CCCc1nc(=NC(=O)N[C@H](C)C[NH+]2CCOCC2)s[n-]1 ZINC000514802909 416677617 /nfs/dbraw/zinc/67/76/17/416677617.db2.gz HAUZEXVQEDQNCG-SNVBAGLBSA-N 0 2 313.427 0.755 10 0 DCAELN CCc1nc(C(C)(C)NC(=O)CSc2n[nH]c(=O)[nH]2)no1 ZINC000443359526 271711072 /nfs/dbraw/zinc/71/10/72/271711072.db2.gz JZOQIVNJTVHYSE-UHFFFAOYSA-N 0 2 312.355 0.599 10 0 DCAELN Cn1c(=O)ccc2ccc(NC(=O)NCc3n[nH]c(=O)[nH]3)cc21 ZINC000489588511 272063926 /nfs/dbraw/zinc/06/39/26/272063926.db2.gz VPBTYVPQIYFUMA-UHFFFAOYSA-N 0 2 314.305 0.684 10 0 DCAELN CNC(=O)C1CN(C(=O)c2c[nH]c3nc(C)ccc3c2=O)C1 ZINC000183855340 545910009 /nfs/dbraw/zinc/91/00/09/545910009.db2.gz ZGTXXERLEZDQAQ-UHFFFAOYSA-N 0 2 300.318 0.462 10 0 DCAELN CS(=O)(=O)N[C@@H]1CCN(C(=O)c2c(O)cc(F)cc2F)C1 ZINC000116982118 395850163 /nfs/dbraw/zinc/85/01/63/395850163.db2.gz IYQYDDXIFSLIHT-MRVPVSSYSA-N 0 2 320.317 0.434 10 0 DCAELN CC(=O)NCCCNC(=O)c1c[nH]c2nc(C)ccc2c1=O ZINC000194558123 395799479 /nfs/dbraw/zinc/79/94/79/395799479.db2.gz DGBRYTBMOJOXIF-UHFFFAOYSA-N 0 2 302.334 0.900 10 0 DCAELN O=C([C@@H]1CCCc2[nH]ncc21)N1CCC[C@H](c2nc(=O)[nH][nH]2)C1 ZINC000283158721 396313459 /nfs/dbraw/zinc/31/34/59/396313459.db2.gz GFSGZRDCFJVVHO-VHSXEESVSA-N 0 2 316.365 0.647 10 0 DCAELN O=C([C@H]1CCCc2[nH]ncc21)N1CCC[C@H](c2nc(=O)[nH][nH]2)C1 ZINC000283158720 396313553 /nfs/dbraw/zinc/31/35/53/396313553.db2.gz GFSGZRDCFJVVHO-UWVGGRQHSA-N 0 2 316.365 0.647 10 0 DCAELN C[C@@H]1C(=O)NCCCN1C(=O)C1=NN(c2ccccc2)CC1=O ZINC000188098404 396379141 /nfs/dbraw/zinc/37/91/41/396379141.db2.gz PLWWXPPNPXSPNO-LLVKDONJSA-N 0 2 314.345 0.929 10 0 DCAELN Cc1ccccc1S(=O)(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000088715148 415519218 /nfs/dbraw/zinc/51/92/18/415519218.db2.gz MLVSXTHTQHUBCA-NSHDSACASA-N 0 2 309.347 0.692 10 0 DCAELN Cc1ccccc1S(=O)(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000088715148 415519223 /nfs/dbraw/zinc/51/92/23/415519223.db2.gz MLVSXTHTQHUBCA-NSHDSACASA-N 0 2 309.347 0.692 10 0 DCAELN COC[C@]1(C(=O)[O-])CCN(C(=O)NCCc2cn(C)c[nH+]2)C1 ZINC000313232776 416108128 /nfs/dbraw/zinc/10/81/28/416108128.db2.gz BIVBCXMIBVJKIQ-AWEZNQCLSA-N 0 2 310.354 0.095 10 0 DCAELN C[C@@H](CNC(=O)c1c[nH+]ccc1N(C)C)CN1CC[NH+](C)CC1 ZINC000183570667 416246235 /nfs/dbraw/zinc/24/62/35/416246235.db2.gz FZPGNLQJSJJTLR-AWEZNQCLSA-N 0 2 319.453 0.761 10 0 DCAELN CO[C@@H]1CC[C@H]2OCC[N@H+](Cc3cc(=O)n4[nH]ccc4n3)[C@H]2C1 ZINC000534383221 416501417 /nfs/dbraw/zinc/50/14/17/416501417.db2.gz OSXPNBJVXCFGAE-HZSPNIEDSA-N 0 2 318.377 0.791 10 0 DCAELN CO[C@@H]1CC[C@H]2OCC[N@@H+](Cc3cc(=O)n4[nH]ccc4n3)[C@H]2C1 ZINC000534383221 416501422 /nfs/dbraw/zinc/50/14/22/416501422.db2.gz OSXPNBJVXCFGAE-HZSPNIEDSA-N 0 2 318.377 0.791 10 0 DCAELN CO[C@@H]1CC[C@H]2OCC[N@H+](Cc3cc(=O)n4[n-]ccc4n3)[C@H]2C1 ZINC000534383221 416501427 /nfs/dbraw/zinc/50/14/27/416501427.db2.gz OSXPNBJVXCFGAE-HZSPNIEDSA-N 0 2 318.377 0.791 10 0 DCAELN CO[C@@H]1CC[C@H]2OCC[N@@H+](Cc3cc(=O)n4[n-]ccc4n3)[C@H]2C1 ZINC000534383221 416501430 /nfs/dbraw/zinc/50/14/30/416501430.db2.gz OSXPNBJVXCFGAE-HZSPNIEDSA-N 0 2 318.377 0.791 10 0 DCAELN CCn1[n-]nnc1=NC(=O)N(C)C[C@H]1CCn2cc[nH+]c2C1 ZINC000888329646 667296244 /nfs/dbraw/zinc/29/62/44/667296244.db2.gz GZPWSKABPYZSPU-JTQLQIEISA-N 0 2 304.358 0.038 10 0 DCAELN Cc1nc(N2CCN(c3cnc(C(=O)[O-])cn3)CC2)cc[nH+]1 ZINC000263431873 1185178536 /nfs/dbraw/zinc/17/85/36/1185178536.db2.gz TWSNNOJGVJCNDE-UHFFFAOYSA-N 0 2 300.322 0.600 10 0 DCAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NS(=O)(=O)c1ccccc1F ZINC000040162407 395732873 /nfs/dbraw/zinc/73/28/73/395732873.db2.gz JREAMVNUZKULQV-JTQLQIEISA-N 0 2 313.310 0.523 10 0 DCAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NS(=O)(=O)c1ccccc1F ZINC000040162407 395732875 /nfs/dbraw/zinc/73/28/75/395732875.db2.gz JREAMVNUZKULQV-JTQLQIEISA-N 0 2 313.310 0.523 10 0 DCAELN CC(C)C[C@@H](CNC(=O)NC[C@H]1C[N@H+](C)CCO1)C(=O)[O-] ZINC000094706373 158123147 /nfs/dbraw/zinc/12/31/47/158123147.db2.gz XLRDCRKFRVACMA-RYUDHWBXSA-N 0 2 301.387 0.363 10 0 DCAELN CC(C)C[C@@H](CNC(=O)NC[C@H]1C[N@@H+](C)CCO1)C(=O)[O-] ZINC000094706373 158123148 /nfs/dbraw/zinc/12/31/48/158123148.db2.gz XLRDCRKFRVACMA-RYUDHWBXSA-N 0 2 301.387 0.363 10 0 DCAELN C[C@H](Oc1cccc(C=O)c1)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000109264579 158136993 /nfs/dbraw/zinc/13/69/93/158136993.db2.gz VGAQXMLOCTWEKF-WFASDCNBSA-N 0 2 306.362 0.713 10 0 DCAELN Cc1cc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)nc(C)n1 ZINC000329083654 159060206 /nfs/dbraw/zinc/06/02/06/159060206.db2.gz SUYCQDUVLIHVDL-SNVBAGLBSA-N 0 2 302.338 0.937 10 0 DCAELN CCOc1nc(N)nc2[nH]nc(I)c21 ZINC000089222889 415519680 /nfs/dbraw/zinc/51/96/80/415519680.db2.gz MDAHQHJFWXEEFU-UHFFFAOYSA-N 0 2 305.079 0.938 10 0 DCAELN C[N@@H+]1CCO[C@@H](CNC(=O)N2CC[NH+](C3CCCC3)CC2)C1 ZINC000105282372 415631251 /nfs/dbraw/zinc/63/12/51/415631251.db2.gz ZOVMHNNZRMERLU-HNNXBMFYSA-N 0 2 310.442 0.587 10 0 DCAELN CNC(=O)Cn1cc(NC(=O)c2c(O)cc(F)cc2F)cn1 ZINC000195306819 416325854 /nfs/dbraw/zinc/32/58/54/416325854.db2.gz LRYGSGBUHSLYLE-UHFFFAOYSA-N 0 2 310.260 0.865 10 0 DCAELN CNc1nc(N2CCO[C@H](CC(=O)[O-])C2)[nH+]c2ccccc21 ZINC000584843028 416515597 /nfs/dbraw/zinc/51/55/97/416515597.db2.gz LMXHEXXBITWJMH-SNVBAGLBSA-N 0 2 302.334 1.351 10 0 DCAELN C[C@H](OC[C@@H]1CCCO1)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000569083791 417209347 /nfs/dbraw/zinc/20/93/47/417209347.db2.gz WUDBHLIZWODDNK-TUAOUCFPSA-N 0 2 324.381 0.800 10 0 DCAELN COc1ccncc1CNC(=O)[C@H]1CC[C@H](C(=O)[O-])[N@@H+]1C1CC1 ZINC000663226691 418001963 /nfs/dbraw/zinc/00/19/63/418001963.db2.gz KOGZSSXGSLWKHA-CHWSQXEVSA-N 0 2 319.361 0.786 10 0 DCAELN COc1ccncc1CNC(=O)[C@H]1CC[C@H](C(=O)[O-])[N@H+]1C1CC1 ZINC000663226691 418001966 /nfs/dbraw/zinc/00/19/66/418001966.db2.gz KOGZSSXGSLWKHA-CHWSQXEVSA-N 0 2 319.361 0.786 10 0 DCAELN O=C(c1cc(F)c(F)c(O)c1F)N1CCN2CCOC[C@H]2C1 ZINC000363862450 262135068 /nfs/dbraw/zinc/13/50/68/262135068.db2.gz JBZABAASSSGOFS-MRVPVSSYSA-N 0 2 316.279 0.966 10 0 DCAELN CC(C)C[C@H](CNC(=O)NC[C@@H]1C[N@H+](C)CCO1)C(=O)[O-] ZINC000094706372 279154123 /nfs/dbraw/zinc/15/41/23/279154123.db2.gz XLRDCRKFRVACMA-VXGBXAGGSA-N 0 2 301.387 0.363 10 0 DCAELN CC(C)C[C@H](CNC(=O)NC[C@@H]1C[N@@H+](C)CCO1)C(=O)[O-] ZINC000094706372 279154126 /nfs/dbraw/zinc/15/41/26/279154126.db2.gz XLRDCRKFRVACMA-VXGBXAGGSA-N 0 2 301.387 0.363 10 0 DCAELN C[C@H]1C[N@@H+]2CCCC[C@@H]2CN1CCS(=O)(=O)CC(=O)[O-] ZINC000261754347 300307973 /nfs/dbraw/zinc/30/79/73/300307973.db2.gz NEPXLFIXMRYILJ-NWDGAFQWSA-N 0 2 304.412 0.044 10 0 DCAELN C[C@H]1C[N@H+]2CCCC[C@@H]2CN1CCS(=O)(=O)CC(=O)[O-] ZINC000261754347 300307976 /nfs/dbraw/zinc/30/79/76/300307976.db2.gz NEPXLFIXMRYILJ-NWDGAFQWSA-N 0 2 304.412 0.044 10 0 DCAELN C[C@H]1CN2CCCC[C@@H]2C[N@@H+]1CCS(=O)(=O)CC(=O)[O-] ZINC000261754347 300307978 /nfs/dbraw/zinc/30/79/78/300307978.db2.gz NEPXLFIXMRYILJ-NWDGAFQWSA-N 0 2 304.412 0.044 10 0 DCAELN C[C@H]1CN2CCCC[C@@H]2C[N@H+]1CCS(=O)(=O)CC(=O)[O-] ZINC000261754347 300307981 /nfs/dbraw/zinc/30/79/81/300307981.db2.gz NEPXLFIXMRYILJ-NWDGAFQWSA-N 0 2 304.412 0.044 10 0 DCAELN O=S(=O)(NCC(F)(F)F)N1CC[C@@H]2OCCC[C@@H]2C1 ZINC000195425807 304759882 /nfs/dbraw/zinc/75/98/82/304759882.db2.gz FKSVNFGARRMEJK-BDAKNGLRSA-N 0 2 302.318 0.884 10 0 DCAELN CC1(C)CC[C@H](CNC(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)O1 ZINC000187342299 529042904 /nfs/dbraw/zinc/04/29/04/529042904.db2.gz UVPDADQBRIJRFO-SECBINFHSA-N 0 2 318.333 0.299 10 0 DCAELN CCn1c(=O)c2ccc(C(=O)N3CC(CO)C3)cc2[nH]c1=S ZINC000186988217 666669005 /nfs/dbraw/zinc/66/90/05/666669005.db2.gz YRUPKZOUPLJUDN-UHFFFAOYSA-N 0 2 319.386 0.769 10 0 DCAELN COc1cccc(NC(=O)CSc2nc(O)cc(=O)[nH]2)c1 ZINC000104609577 257121747 /nfs/dbraw/zinc/12/17/47/257121747.db2.gz DEEPFCWLRPLYNN-UHFFFAOYSA-N 0 2 307.331 0.769 10 0 DCAELN CC(C)(CNC(=O)Cn1[nH]c(=O)ccc1=O)c1ccccc1 ZINC000089761747 395714913 /nfs/dbraw/zinc/71/49/13/395714913.db2.gz FPGHPDUGZAODCE-UHFFFAOYSA-N 0 2 301.346 0.631 10 0 DCAELN CC[C@@H](C(=O)NC[C@@H]1CCCN1c1cc(NC)[nH+]cn1)[NH+](C)C ZINC000164436284 396087289 /nfs/dbraw/zinc/08/72/89/396087289.db2.gz GLFQSSBQZQHRDR-STQMWFEESA-N 0 2 320.441 0.944 10 0 DCAELN O=C([C@H]1CCCc2[nH]ncc21)N1CCC[C@@H](c2nc(=O)[nH][nH]2)C1 ZINC000283158722 396313468 /nfs/dbraw/zinc/31/34/68/396313468.db2.gz GFSGZRDCFJVVHO-ZJUUUORDSA-N 0 2 316.365 0.647 10 0 DCAELN O=S(=O)(CC(F)(F)F)N[C@H]1CCO[C@]2(CCOC2)C1 ZINC000408315504 397352867 /nfs/dbraw/zinc/35/28/67/397352867.db2.gz IHTARTQONQPNPN-DTWKUNHWSA-N 0 2 303.302 0.806 10 0 DCAELN CCCNC(=O)[C@H](C)N1CCC[N@H+](Cc2cnn(C)c2)CC1 ZINC000105869523 158130278 /nfs/dbraw/zinc/13/02/78/158130278.db2.gz VSPLIZIMQRJWCD-AWEZNQCLSA-N 0 2 307.442 0.843 10 0 DCAELN O=C(N[C@@H]1COc2ccccc21)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000058970937 415343600 /nfs/dbraw/zinc/34/36/00/415343600.db2.gz XUPGDSYGZVQYPH-LLVKDONJSA-N 0 2 324.296 0.887 10 0 DCAELN O=C(CSc1n[nH]c(=O)[nH]1)Nc1ccc(N2CCC2=O)cc1 ZINC000357696446 416117825 /nfs/dbraw/zinc/11/78/25/416117825.db2.gz WKDXBQUETZQPOO-UHFFFAOYSA-N 0 2 319.346 0.978 10 0 DCAELN C[NH+](C)Cc1cccc(NC(=O)NC[C@H]2C[NH+]3CCN2CC3)c1 ZINC000179043492 416180855 /nfs/dbraw/zinc/18/08/55/416180855.db2.gz ZPUVJCUQARFNSA-INIZCTEOSA-N 0 2 317.437 0.870 10 0 DCAELN CN(C)c1[nH+]cccc1O[C@H]1CCN(C(=O)CCC(=O)[O-])C1 ZINC000263435684 416338208 /nfs/dbraw/zinc/33/82/08/416338208.db2.gz OLVGIEHEHPVWQF-NSHDSACASA-N 0 2 307.350 0.992 10 0 DCAELN O=C(NC[C@@H](CO)C1CC1)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000359778059 416357759 /nfs/dbraw/zinc/35/77/59/416357759.db2.gz LXTJEHDUHLAGTP-VIFPVBQESA-N 0 2 304.306 0.184 10 0 DCAELN C[N@@H+]1CCN(Cc2ccccc2)[C@H](CNC(=O)c2nnc[nH]2)C1 ZINC000620724170 417267615 /nfs/dbraw/zinc/26/76/15/417267615.db2.gz WXFKZCZEBQXQBQ-CQSZACIVSA-N 0 2 314.393 0.351 10 0 DCAELN C[N@H+]1CCN(Cc2ccccc2)[C@H](CNC(=O)c2nnc[nH]2)C1 ZINC000620724170 417267623 /nfs/dbraw/zinc/26/76/23/417267623.db2.gz WXFKZCZEBQXQBQ-CQSZACIVSA-N 0 2 314.393 0.351 10 0 DCAELN C[N@@H+]1CCN(Cc2ccccc2)[C@H](CNC(=O)c2ncn[nH]2)C1 ZINC000620724170 417267635 /nfs/dbraw/zinc/26/76/35/417267635.db2.gz WXFKZCZEBQXQBQ-CQSZACIVSA-N 0 2 314.393 0.351 10 0 DCAELN CO[C@@H]1CN(C(=O)c2cccc3cn[nH]c32)C[C@H]1c1c[nH]nn1 ZINC000622169605 417413802 /nfs/dbraw/zinc/41/38/02/417413802.db2.gz SIZNOGROJQVDKW-WCQYABFASA-N 0 2 312.333 0.936 10 0 DCAELN Cc1ccc(S(O)=CC(=O)N2CCC[C@H](C(N)=O)C2)cc1 ZINC000156990512 526089752 /nfs/dbraw/zinc/08/97/52/526089752.db2.gz KEFZWLLIRIBDAM-LAJNKCICSA-N 0 2 308.403 0.827 10 0 DCAELN O=C(NCCCn1ccnn1)C1=NN(c2ccccc2)CC1=O ZINC000185005092 545912553 /nfs/dbraw/zinc/91/25/53/545912553.db2.gz WLSJEWRHSGTCKT-UHFFFAOYSA-N 0 2 312.333 0.990 10 0 DCAELN N=C1NC(=O)[C@@H](CC(=O)NCC(=O)NC2CCCCC2)S1 ZINC000742594586 667794546 /nfs/dbraw/zinc/79/45/46/667794546.db2.gz CNGDVGBETXFIAP-SECBINFHSA-N 0 2 312.395 0.108 10 0 DCAELN CCCNC(=O)CCC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000567065660 291335980 /nfs/dbraw/zinc/33/59/80/291335980.db2.gz GTTPZWIOQVVLJV-JTQLQIEISA-N 0 2 309.370 0.523 10 0 DCAELN CC(=O)N1CCC[C@@H]1C(=O)N=c1nc(-c2cccnc2)[nH]s1 ZINC000339597858 253111683 /nfs/dbraw/zinc/11/16/83/253111683.db2.gz HKUDOKYIHZCAOJ-LLVKDONJSA-N 0 2 317.374 0.971 10 0 DCAELN O=S(=O)(NCC(F)(F)F)N[C@@H]1Cc2ccccc2[C@@H]1O ZINC000195286815 395823647 /nfs/dbraw/zinc/82/36/47/395823647.db2.gz CXTKLAQLGULVLE-ZJUUUORDSA-N 0 2 310.297 0.631 10 0 DCAELN O=C(NCCC1=CCCC1)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000152505087 396011770 /nfs/dbraw/zinc/01/17/70/396011770.db2.gz SJUIMSFYZCOXLR-UHFFFAOYSA-N 0 2 300.318 0.842 10 0 DCAELN COC(=O)c1nn(-c2ccc(OC)c(OC)c2)c(O)cc1=O ZINC000168390462 396089660 /nfs/dbraw/zinc/08/96/60/396089660.db2.gz SDEVHROUMFWCDU-UHFFFAOYSA-N 0 2 306.274 0.742 10 0 DCAELN CCN(C)C(=O)CNC(=O)c1c[nH]c2nc(C)ccc2c1=O ZINC000186431841 396349987 /nfs/dbraw/zinc/34/99/87/396349987.db2.gz YZTOTPDOVGIFEZ-UHFFFAOYSA-N 0 2 302.334 0.852 10 0 DCAELN C[C@@H](C(F)(F)F)S(=O)(=O)NCc1nnc2n1CCCC2 ZINC000192950009 396441199 /nfs/dbraw/zinc/44/11/99/396441199.db2.gz HMYWSJHQMARWJZ-ZETCQYMHSA-N 0 2 312.317 0.985 10 0 DCAELN O=C(c1cnn2ccncc12)N1CCCC[C@H]1c1n[nH]c(=O)[nH]1 ZINC000329187730 159071507 /nfs/dbraw/zinc/07/15/07/159071507.db2.gz QETCINLCSBTDCJ-JTQLQIEISA-N 0 2 313.321 0.920 10 0 DCAELN CNc1ccc(C(=O)N2CCCC[C@@H]2c2n[nH]c(=O)[nH]2)cn1 ZINC000329188871 416154459 /nfs/dbraw/zinc/15/44/59/416154459.db2.gz QOJWPVHSMCXKRT-SNVBAGLBSA-N 0 2 302.338 1.314 10 0 DCAELN CO[C@@H]1CN(C(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)CC[C@H]1C ZINC000188046414 416262538 /nfs/dbraw/zinc/26/25/38/416262538.db2.gz NNTVFRLVUKVSPF-LDYMZIIASA-N 0 2 318.333 0.108 10 0 DCAELN CNc1nc(N2CCO[C@@H](CC(=O)[O-])C2)[nH+]c2ccccc21 ZINC000584843027 416515452 /nfs/dbraw/zinc/51/54/52/416515452.db2.gz LMXHEXXBITWJMH-JTQLQIEISA-N 0 2 302.334 1.351 10 0 DCAELN CC(=O)[C@H](Cc1ccccc1)NC(=O)CSc1n[nH]c(=O)[nH]1 ZINC000446053252 416909513 /nfs/dbraw/zinc/90/95/13/416909513.db2.gz LQLRDOUXLQFYOS-NSHDSACASA-N 0 2 320.374 0.919 10 0 DCAELN C[C@H](NS(=O)(=O)CC(F)(F)F)C(=O)N1CCCCC1 ZINC000355579092 261349049 /nfs/dbraw/zinc/34/90/49/261349049.db2.gz DOCYXDQXKMCTSW-QMMMGPOBSA-N 0 2 302.318 0.869 10 0 DCAELN O=C1CC[C@H](NS(=O)(=O)CC(F)(F)F)[C@H](C2CC2)N1 ZINC000408017446 304635024 /nfs/dbraw/zinc/63/50/24/304635024.db2.gz RZFRSELMPAEUKD-CBAPKCEASA-N 0 2 300.302 0.525 10 0 DCAELN Cn1ncc2c1[nH]cc(C(=O)N1CCOC[C@@H]1C1CC1)c2=O ZINC000119449038 303060086 /nfs/dbraw/zinc/06/00/86/303060086.db2.gz UHNZBEGXJQICOH-GFCCVEGCSA-N 0 2 302.334 0.925 10 0 DCAELN N=C1NC(=O)C(CC(=O)Nc2cccc(-c3nc[nH]n3)c2)S1 ZINC000742672746 667796857 /nfs/dbraw/zinc/79/68/57/667796857.db2.gz JSCAVNOHVYGZIV-VIFPVBQESA-N 0 2 316.346 0.967 10 0 DCAELN C[N@@H+]1CCC[C@@H](NS(=O)(=O)c2cc(C(=O)[O-])cs2)C1 ZINC000040673348 669821980 /nfs/dbraw/zinc/82/19/80/669821980.db2.gz CICQREWWYMSQAR-SECBINFHSA-N 0 2 304.393 0.819 10 0 DCAELN C[N@H+]1CCC[C@@H](NS(=O)(=O)c2cc(C(=O)[O-])cs2)C1 ZINC000040673348 669821983 /nfs/dbraw/zinc/82/19/83/669821983.db2.gz CICQREWWYMSQAR-SECBINFHSA-N 0 2 304.393 0.819 10 0 DCAELN C[C@H](OC[C@H]1CCCO1)C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000569083789 291460657 /nfs/dbraw/zinc/46/06/57/291460657.db2.gz WUDBHLIZWODDNK-SDDRHHMPSA-N 0 2 324.381 0.800 10 0 DCAELN O=C([O-])[C@]1(NC(=O)Cc2cn3ccccc3[nH+]2)CCSC1 ZINC000043510270 183368658 /nfs/dbraw/zinc/36/86/58/183368658.db2.gz AFRIDFKKNBSNBL-AWEZNQCLSA-N 0 2 305.359 0.953 10 0 DCAELN CCc1cc(NS(=O)(=O)c2cccc(C(N)=O)c2)n(C)n1 ZINC000172213203 396129410 /nfs/dbraw/zinc/12/94/10/396129410.db2.gz NZTSVDUOUZSYKR-UHFFFAOYSA-N 0 2 308.363 0.882 10 0 DCAELN CC(C)[C@@H](CNC(=O)[C@H]1C[C@H](F)C[NH2+]1)N1CC[NH+](C)CC1 ZINC000188923626 396388675 /nfs/dbraw/zinc/38/86/75/396388675.db2.gz MVMMFDVVNHBKMO-BFHYXJOUSA-N 0 2 300.422 0.075 10 0 DCAELN C[C@]1(C(=O)Nc2ccc(-c3nc(=O)o[nH]3)cc2)CCCNC1=O ZINC000376972532 397003914 /nfs/dbraw/zinc/00/39/14/397003914.db2.gz RFJBSXOBXCUHPS-HNNXBMFYSA-N 0 2 316.317 0.885 10 0 DCAELN C[C@@H]1CCN(C(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)C[C@@H]1O ZINC000408094928 397347172 /nfs/dbraw/zinc/34/71/72/397347172.db2.gz JVXINWJEUPLMHL-XCBNKYQSSA-N 0 2 304.306 0.279 10 0 DCAELN CC1=CC[N@@H+](CCNC(=O)NCC2([NH+]3CCOCC3)CC2)CC1 ZINC000577810887 397362301 /nfs/dbraw/zinc/36/23/01/397362301.db2.gz BXYWKAVDUBLMNW-UHFFFAOYSA-N 0 2 322.453 0.802 10 0 DCAELN CC(C)Cc1nsc(N[C@@H]2CCCN(S(C)(=O)=O)C2)n1 ZINC000408311311 160082277 /nfs/dbraw/zinc/08/22/77/160082277.db2.gz YSKKIQVTXSMYTK-SNVBAGLBSA-N 0 2 318.468 0.994 10 0 DCAELN Cc1ccc2c(=O)c(C(=O)N[C@@H]3CCc4ncnn4C3)c[nH]c2n1 ZINC000112725432 415716265 /nfs/dbraw/zinc/71/62/65/415716265.db2.gz VQIZBVRBFNEBSB-SNVBAGLBSA-N 0 2 324.344 0.980 10 0 DCAELN CC(=O)N(C)c1cccc(NS(=O)(=O)c2cnnn2C)c1 ZINC000629289525 417772680 /nfs/dbraw/zinc/77/26/80/417772680.db2.gz IGEVYNBWZJASCG-UHFFFAOYSA-N 0 2 309.351 0.599 10 0 DCAELN C[C@@H]1CN(C(=O)c2c([O-])cc(F)cc2F)CC[N@@H+]1CCO ZINC000187268558 545916002 /nfs/dbraw/zinc/91/60/02/545916002.db2.gz RZZGAMFJRXAFIJ-SECBINFHSA-N 0 2 300.305 0.809 10 0 DCAELN C[C@@H]1CN(C(=O)c2c([O-])cc(F)cc2F)CC[N@H+]1CCO ZINC000187268558 545916006 /nfs/dbraw/zinc/91/60/06/545916006.db2.gz RZZGAMFJRXAFIJ-SECBINFHSA-N 0 2 300.305 0.809 10 0 DCAELN C[C@@H]1CN(C(=O)Cc2cn3ccccc3[nH+]2)C[C@@H](C(=O)[O-])O1 ZINC000237594658 545956948 /nfs/dbraw/zinc/95/69/48/545956948.db2.gz MQMLMGMGUISQME-PWSUYJOCSA-N 0 2 303.318 0.577 10 0 DCAELN Nc1ccc(Br)cc1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000392512303 1157735566 /nfs/dbraw/zinc/73/55/66/1157735566.db2.gz PXHQNTZSJUUQCE-UHFFFAOYSA-N 0 2 312.127 0.785 10 0 DCAELN CNC(=O)c1ccc([C@H]2CCCCN2Cc2n[nH]c(=O)[nH]2)n1C ZINC000328640353 529944472 /nfs/dbraw/zinc/94/44/72/529944472.db2.gz QBFOJIGMRFWJHM-LLVKDONJSA-N 0 2 318.381 0.936 10 0 DCAELN CC(C)OC(=O)c1ccc(CS(=O)(=O)c2nc(N)n[nH]2)cc1 ZINC000008015925 395683844 /nfs/dbraw/zinc/68/38/44/395683844.db2.gz VPPUGOUKSRNIPK-UHFFFAOYSA-N 0 2 324.362 0.926 10 0 DCAELN COC[C@H](C)c1nc(O)c(I)c(=O)[nH]1 ZINC000132185599 395926644 /nfs/dbraw/zinc/92/66/44/395926644.db2.gz DFXIDBMIWLCBIW-BYPYZUCNSA-N 0 2 310.091 0.830 10 0 DCAELN CC(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2nc(=O)o[nH]2)c1 ZINC000589973214 396731851 /nfs/dbraw/zinc/73/18/51/396731851.db2.gz GPUAMDJIWCDGIU-LBPRGKRZSA-N 0 2 316.317 0.979 10 0 DCAELN O=C(NCc1cscn1)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000050683799 158011826 /nfs/dbraw/zinc/01/18/26/158011826.db2.gz RGICHIHUUXJSLG-UHFFFAOYSA-N 0 2 303.303 0.410 10 0 DCAELN CSCCCCNC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000119061808 158182790 /nfs/dbraw/zinc/18/27/90/158182790.db2.gz ZROCQWGRDOGCDE-UHFFFAOYSA-N 0 2 308.363 0.484 10 0 DCAELN C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000179498267 416189185 /nfs/dbraw/zinc/18/91/85/416189185.db2.gz NQVVPYQZKMHIBI-GHMZBOCLSA-N 0 2 315.377 0.983 10 0 DCAELN C[C@@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000179498267 416189190 /nfs/dbraw/zinc/18/91/90/416189190.db2.gz NQVVPYQZKMHIBI-GHMZBOCLSA-N 0 2 315.377 0.983 10 0 DCAELN CNC(=O)NC(=O)C[N@@H+]1CC[C@@H](CNc2cccc(C)[nH+]2)C1 ZINC000195516089 416326648 /nfs/dbraw/zinc/32/66/48/416326648.db2.gz ONBIBBXZEZJHSM-LBPRGKRZSA-N 0 2 305.382 0.579 10 0 DCAELN CNC(=O)[C@@H]1CN(C(=O)c2c(O)cc(F)cc2F)CCO1 ZINC000183988567 545909860 /nfs/dbraw/zinc/90/98/60/545909860.db2.gz ABVFRURZHJWEGC-JTQLQIEISA-N 0 2 300.261 0.257 10 0 DCAELN C[N@H+]1CC[C@@H]2OCCN(C(=O)[C@H]3CCCc4[nH+]c[nH]c43)[C@H]2C1 ZINC000551987767 288255473 /nfs/dbraw/zinc/25/54/73/288255473.db2.gz CTCDEYFLEFBEDL-UBHSHLNASA-N 0 2 304.394 0.761 10 0 DCAELN CCCN(CCC)S(=O)(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000037420121 337363793 /nfs/dbraw/zinc/36/37/93/337363793.db2.gz OXOGHZGSPDEBPB-NSHDSACASA-N 0 2 318.399 0.362 10 0 DCAELN CCCN(CCC)S(=O)(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000037420121 337363794 /nfs/dbraw/zinc/36/37/94/337363794.db2.gz OXOGHZGSPDEBPB-NSHDSACASA-N 0 2 318.399 0.362 10 0 DCAELN CS(=O)(=O)N1CC(CNC(=O)c2c(O)cc(F)cc2F)C1 ZINC000187317757 545915776 /nfs/dbraw/zinc/91/57/76/545915776.db2.gz HJYPQHATZYOHFK-UHFFFAOYSA-N 0 2 320.317 0.292 10 0 DCAELN CC[C@@H]1C[C@@H](C(=O)[O-])[C@@H](C(=O)N=S2(=O)CC[NH2+]CC2)C1 ZINC000712148259 548749148 /nfs/dbraw/zinc/74/91/48/548749148.db2.gz OGMVZSSPPZJCSX-GARJFASQSA-N 0 2 302.396 0.721 10 0 DCAELN C[C@@H]1CS(=O)(=O)CCN1C(=O)c1c(O)cc(F)cc1F ZINC000172408616 396131421 /nfs/dbraw/zinc/13/14/21/396131421.db2.gz AYIXKSUDVZDBMA-SSDOTTSWSA-N 0 2 305.302 0.930 10 0 DCAELN CNS(=O)(=O)C[C@H]1CCCN(c2cccc(C(=O)[O-])[nH+]2)C1 ZINC000629770859 396826874 /nfs/dbraw/zinc/82/68/74/396826874.db2.gz CSJSCTVELAXUAN-JTQLQIEISA-N 0 2 313.379 0.545 10 0 DCAELN COCCNC(=O)[C@@H]1CC[C@H](C(=O)[O-])[N@@H+]1Cc1ccccc1 ZINC000630649321 397069737 /nfs/dbraw/zinc/06/97/37/397069737.db2.gz IQJIQPPURJDYEH-UONOGXRCSA-N 0 2 306.362 0.867 10 0 DCAELN COCCNC(=O)[C@@H]1CC[C@H](C(=O)[O-])[N@H+]1Cc1ccccc1 ZINC000630649321 397069742 /nfs/dbraw/zinc/06/97/42/397069742.db2.gz IQJIQPPURJDYEH-UONOGXRCSA-N 0 2 306.362 0.867 10 0 DCAELN COC(=O)C(C)(C)N1CCN(C(=O)c2n[nH]c(C)c2O)CC1 ZINC000614649614 397491112 /nfs/dbraw/zinc/49/11/12/397491112.db2.gz CPBINAWTZAQUCY-UHFFFAOYSA-N 0 2 310.354 0.133 10 0 DCAELN O=C(NC1(c2nn[nH]n2)CC1)c1nn(-c2ccccc2)cc1[O-] ZINC000357096781 416034169 /nfs/dbraw/zinc/03/41/69/416034169.db2.gz OICUDXIBDHLOGA-UHFFFAOYSA-N 0 2 311.305 0.510 10 0 DCAELN Cc1onc(N)c1S(=O)(=O)Nc1cccc(-c2nc[nH]n2)c1 ZINC000559251011 416804116 /nfs/dbraw/zinc/80/41/16/416804116.db2.gz PWGZBOIVEKIBFT-UHFFFAOYSA-N 0 2 320.334 1.151 10 0 DCAELN O=C1OCC[C@]12CCCN2S(=O)(=O)NCC(F)(F)F ZINC000195462503 304694275 /nfs/dbraw/zinc/69/42/75/304694275.db2.gz YMFRFHHVMQWCDW-MRVPVSSYSA-N 0 2 302.274 0.165 10 0 DCAELN COC(=O)[C@@H]1CC(=O)N(C[N@@H+]2CCC[C@@H]2Cn2ccnc2C)C1 ZINC000181383354 665567761 /nfs/dbraw/zinc/56/77/61/665567761.db2.gz GWSIHNABTMDCLU-ZIAGYGMSSA-N 0 2 320.393 0.635 10 0 DCAELN N=C1NC(=O)C(CC(=O)Nc2cccc(-c3nc[nH]n3)c2)S1 ZINC000742672744 667796967 /nfs/dbraw/zinc/79/69/67/667796967.db2.gz JSCAVNOHVYGZIV-SECBINFHSA-N 0 2 316.346 0.967 10 0 DCAELN O=C([O-])[C@H]1CC(=O)N([C@H](C[NH+]2CCOCC2)c2ccccc2)C1 ZINC000011850223 181710944 /nfs/dbraw/zinc/71/09/44/181710944.db2.gz MHYYYHBRGFEJBB-LSDHHAIUSA-N 0 2 318.373 0.993 10 0 DCAELN O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)c1cccnc1 ZINC000092778628 304205572 /nfs/dbraw/zinc/20/55/72/304205572.db2.gz DWCNDKNEEREVBH-LLVKDONJSA-N 0 2 308.319 0.005 10 0 DCAELN O=C([O-])[C@H]1Cc2[nH+]c[nH]c2CN1S(=O)(=O)c1cccnc1 ZINC000092778628 304205573 /nfs/dbraw/zinc/20/55/73/304205573.db2.gz DWCNDKNEEREVBH-LLVKDONJSA-N 0 2 308.319 0.005 10 0 DCAELN O=C(CSc1n[nH]c(=O)[nH]1)N1CCN(Cc2ccco2)CC1 ZINC000194625126 395802930 /nfs/dbraw/zinc/80/29/30/395802930.db2.gz QNIBJDBMRUWJMS-UHFFFAOYSA-N 0 2 323.378 0.540 10 0 DCAELN NC(=O)CCn1ccc(NC(=O)c2c(O)cc(F)cc2F)n1 ZINC000117988633 395857042 /nfs/dbraw/zinc/85/70/42/395857042.db2.gz VWMALCJHEKHIBL-UHFFFAOYSA-N 0 2 310.260 0.995 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)N1CCN(C)C(=O)C1)c2=O ZINC000120352507 395881698 /nfs/dbraw/zinc/88/16/98/395881698.db2.gz XDJRDMMYUXPZPZ-UHFFFAOYSA-N 0 2 300.318 0.558 10 0 DCAELN C[C@H]1CC[C@H](C(=O)Nc2nnc(NS(C)(=O)=O)s2)O1 ZINC000408318597 160083938 /nfs/dbraw/zinc/08/39/38/160083938.db2.gz DOGXVIQGWJYBFJ-NTSWFWBYSA-N 0 2 306.369 0.416 10 0 DCAELN C[C@@H](CNC(=O)N(C)C[C@H]1CCC[N@@H+](C)C1)[NH+]1CCOCC1 ZINC000115796682 415726705 /nfs/dbraw/zinc/72/67/05/415726705.db2.gz CCEXGGBXRNPCPB-GJZGRUSLSA-N 0 2 312.458 0.690 10 0 DCAELN O=C(NC[C@H]1C[NH+]2CCN1CC2)c1ccc2[n-]c(=S)oc2c1 ZINC000178973501 416179855 /nfs/dbraw/zinc/17/98/55/416179855.db2.gz CUQLBNQKOHGOJP-NSHDSACASA-N 0 2 318.402 0.846 10 0 DCAELN CO[C@@H]1CC[C@@H]2OCC[N@H+](Cc3cc(=O)n4[nH]ccc4n3)[C@H]2C1 ZINC000534383223 416502518 /nfs/dbraw/zinc/50/25/18/416502518.db2.gz OSXPNBJVXCFGAE-RDBSUJKOSA-N 0 2 318.377 0.791 10 0 DCAELN CO[C@@H]1CC[C@@H]2OCC[N@@H+](Cc3cc(=O)n4[nH]ccc4n3)[C@H]2C1 ZINC000534383223 416502521 /nfs/dbraw/zinc/50/25/21/416502521.db2.gz OSXPNBJVXCFGAE-RDBSUJKOSA-N 0 2 318.377 0.791 10 0 DCAELN CO[C@@H]1CC[C@@H]2OCC[N@H+](Cc3cc(=O)n4[n-]ccc4n3)[C@H]2C1 ZINC000534383223 416502525 /nfs/dbraw/zinc/50/25/25/416502525.db2.gz OSXPNBJVXCFGAE-RDBSUJKOSA-N 0 2 318.377 0.791 10 0 DCAELN CO[C@@H]1CC[C@@H]2OCC[N@@H+](Cc3cc(=O)n4[n-]ccc4n3)[C@H]2C1 ZINC000534383223 416502527 /nfs/dbraw/zinc/50/25/27/416502527.db2.gz OSXPNBJVXCFGAE-RDBSUJKOSA-N 0 2 318.377 0.791 10 0 DCAELN CC(=O)N(C)c1ccc(C(=O)NCCCc2n[nH]c(=O)[nH]2)cc1 ZINC000429271445 416960052 /nfs/dbraw/zinc/96/00/52/416960052.db2.gz AUZWZVOSWOGZIF-UHFFFAOYSA-N 0 2 317.349 0.856 10 0 DCAELN O=C(COc1cccnc1)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000549768022 288204200 /nfs/dbraw/zinc/20/42/00/288204200.db2.gz BIBZBWZTQPROMY-JTQLQIEISA-N 0 2 303.322 0.690 10 0 DCAELN C[C@H]1CN(C(=O)c2cc(F)c(O)c(F)c2)CCS1(=O)=O ZINC000186823327 300186315 /nfs/dbraw/zinc/18/63/15/300186315.db2.gz JUBNZYNFAGYYKB-ZETCQYMHSA-N 0 2 305.302 0.930 10 0 DCAELN CN(C[C@@H]1CCc2[nH+]ccn2C1)C(=O)C1C[NH+]([C@@H]2CCOC2)C1 ZINC000897472647 662769435 /nfs/dbraw/zinc/76/94/35/662769435.db2.gz KUWQZEYSINNUJN-DZGCQCFKSA-N 0 2 318.421 0.625 10 0 DCAELN CC[N@@H+]1CCN(S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)C[C@H]1C ZINC000250193617 685184992 /nfs/dbraw/zinc/18/49/92/685184992.db2.gz APYKYCDVYNRGMR-SECBINFHSA-N 0 2 301.368 0.428 10 0 DCAELN CC[N@H+]1CCN(S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)C[C@H]1C ZINC000250193617 685184996 /nfs/dbraw/zinc/18/49/96/685184996.db2.gz APYKYCDVYNRGMR-SECBINFHSA-N 0 2 301.368 0.428 10 0 DCAELN O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)c1ccsc1 ZINC000285259013 304205724 /nfs/dbraw/zinc/20/57/24/304205724.db2.gz VEMPFLOFSQJMAJ-SNVBAGLBSA-N 0 2 313.360 0.671 10 0 DCAELN O=C([O-])[C@H]1Cc2[nH+]c[nH]c2CN1S(=O)(=O)c1ccsc1 ZINC000285259013 304205726 /nfs/dbraw/zinc/20/57/26/304205726.db2.gz VEMPFLOFSQJMAJ-SNVBAGLBSA-N 0 2 313.360 0.671 10 0 DCAELN C[C@H](C[NH+]1CCOCC1)NC(=O)N1CCC[N@@H+](C2CC2)CC1 ZINC000194661709 395803817 /nfs/dbraw/zinc/80/38/17/395803817.db2.gz SPFHODKBWUFLCS-CQSZACIVSA-N 0 2 310.442 0.587 10 0 DCAELN NC(=O)C1(CNC(=O)c2c(O)cc(F)cc2F)CCOCC1 ZINC000066045255 395999913 /nfs/dbraw/zinc/99/99/13/395999913.db2.gz AYBLMOLBYKEXEX-UHFFFAOYSA-N 0 2 314.288 0.682 10 0 DCAELN COC(=O)c1cc(C)nc(N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)n1 ZINC000376465608 396933957 /nfs/dbraw/zinc/93/39/57/396933957.db2.gz ZAEWRKSZOYCOPW-SECBINFHSA-N 0 2 318.337 0.779 10 0 DCAELN C[C@@]1(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)CCCNC1=O ZINC000329082097 159059127 /nfs/dbraw/zinc/05/91/27/159059127.db2.gz SDOHVHZXKGWWKF-LKFCYVNXSA-N 0 2 307.354 0.973 10 0 DCAELN O=c1[nH]nc([C@H]2CCCN(S(=O)(=O)CC(F)(F)F)C2)[nH]1 ZINC000407989813 160004785 /nfs/dbraw/zinc/00/47/85/160004785.db2.gz LPDOWBFOKKOKPA-LURJTMIESA-N 0 2 314.289 0.582 10 0 DCAELN C[NH+](C)Cc1cccc(NC(=O)NC[C@@H]2C[NH+]3CCN2CC3)c1 ZINC000179043481 416181210 /nfs/dbraw/zinc/18/12/10/416181210.db2.gz ZPUVJCUQARFNSA-MRXNPFEDSA-N 0 2 317.437 0.870 10 0 DCAELN CN(C)c1ccc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)cn1 ZINC000549791416 288205284 /nfs/dbraw/zinc/20/52/84/288205284.db2.gz ILCISMWYFXBESU-NSHDSACASA-N 0 2 316.365 0.991 10 0 DCAELN O=C(NC[C@H]1C[NH+]2CCN1CC2)c1cc(F)c(F)c([O-])c1F ZINC000183403639 303810055 /nfs/dbraw/zinc/81/00/55/303810055.db2.gz IRAXSYULBOCLOV-QMMMGPOBSA-N 0 2 315.295 0.539 10 0 DCAELN O=C(N[C@H]1CCC(=O)NC1=O)c1cc(F)cc(Cl)c1O ZINC000161596582 527019701 /nfs/dbraw/zinc/01/97/01/527019701.db2.gz CNCDJZVWGRSGBC-QMMMGPOBSA-N 0 2 300.673 0.720 10 0 DCAELN CC(C)(C)CS(=O)(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-] ZINC000092778612 545724610 /nfs/dbraw/zinc/72/46/10/545724610.db2.gz ZYCJVMNWKOWOJC-JTQLQIEISA-N 0 2 301.368 0.597 10 0 DCAELN CC(C)(C)CS(=O)(=O)N1Cc2[nH]c[nH+]c2C[C@H]1C(=O)[O-] ZINC000092778612 545724614 /nfs/dbraw/zinc/72/46/14/545724614.db2.gz ZYCJVMNWKOWOJC-JTQLQIEISA-N 0 2 301.368 0.597 10 0 DCAELN Cc1nc2c(nccc2C(=O)NCCCc2n[nH]c(=O)[nH]2)[nH]1 ZINC000437583558 663765173 /nfs/dbraw/zinc/76/51/73/663765173.db2.gz XJOZUWGIKDPDSX-UHFFFAOYSA-N 0 2 301.310 0.453 10 0 DCAELN Cn1nnc(NS(=O)(=O)c2c(Cl)nc3ccccn32)n1 ZINC000127181094 1177300716 /nfs/dbraw/zinc/30/07/16/1177300716.db2.gz YOFWEQODFXSGLO-UHFFFAOYSA-N 0 2 313.730 0.312 10 0 DCAELN CO[C@@H](C)c1nsc(NC2CCN(S(C)(=O)=O)CC2)n1 ZINC000400203227 239251356 /nfs/dbraw/zinc/25/13/56/239251356.db2.gz PLBISDMJVQSNNO-QMMMGPOBSA-N 0 2 320.440 0.503 10 0 DCAELN O=C([O-])Cc1csc(N2C(=O)C[C@H]([NH+]3CCCC3)C2=O)n1 ZINC000019766979 182144339 /nfs/dbraw/zinc/14/43/39/182144339.db2.gz XAJTYTTUVCRPSA-VIFPVBQESA-N 0 2 309.347 0.498 10 0 DCAELN CCN(CCCNC(=O)C1CCC(=O)CC1)S(C)(=O)=O ZINC000331008352 252648672 /nfs/dbraw/zinc/64/86/72/252648672.db2.gz UFINCTGXSSLLQX-UHFFFAOYSA-N 0 2 304.412 0.534 10 0 DCAELN O=S(=O)([N-]CC(F)(F)F)N[C@H]1CCN(c2cccc[nH+]2)C1 ZINC000195433387 395827107 /nfs/dbraw/zinc/82/71/07/395827107.db2.gz VLUCRJPDLFNQKW-VIFPVBQESA-N 0 2 324.328 0.647 10 0 DCAELN O=S(=O)([N-]CC(F)(F)F)N[C@@H]1CCN(c2cccc[nH+]2)C1 ZINC000195433394 395827351 /nfs/dbraw/zinc/82/73/51/395827351.db2.gz VLUCRJPDLFNQKW-SECBINFHSA-N 0 2 324.328 0.647 10 0 DCAELN [NH3+][C@@H](Cc1ccccc1)C(=O)N1CC[C@@H]([NH+]2CCOCC2)C1 ZINC000238076079 395920414 /nfs/dbraw/zinc/92/04/14/395920414.db2.gz CYZMQJNORNKENJ-CVEARBPZSA-N 0 2 303.406 0.490 10 0 DCAELN COC(=O)Cc1ccc(S(=O)(=O)Nc2cccnn2)cc1 ZINC000227882463 395870478 /nfs/dbraw/zinc/87/04/78/395870478.db2.gz RWJCEGRZWYVLAN-UHFFFAOYSA-N 0 2 307.331 0.993 10 0 DCAELN CC1(C)[C@@H]2OCCC[C@H]2[C@]1([NH3+])C(=O)N1CCn2cc[nH+]c2C1 ZINC000262429700 396138777 /nfs/dbraw/zinc/13/87/77/396138777.db2.gz FSLMVJTZNJKWQQ-KFNAQCHYSA-N 0 2 304.394 0.758 10 0 DCAELN C[C@@H](C(F)(F)F)S(=O)(=O)NCC[N@@H+]1CCCOCC1 ZINC000189098345 396390558 /nfs/dbraw/zinc/39/05/58/396390558.db2.gz QQOMQZIMYXXURI-VIFPVBQESA-N 0 2 304.334 0.579 10 0 DCAELN C[C@@H](C(F)(F)F)S(=O)(=O)NCC[N@H+]1CCCOCC1 ZINC000189098345 396390561 /nfs/dbraw/zinc/39/05/61/396390561.db2.gz QQOMQZIMYXXURI-VIFPVBQESA-N 0 2 304.334 0.579 10 0 DCAELN C[C@@H](C(F)(F)F)S(=O)(=O)[N-]CC[N@@H+]1CCCOCC1 ZINC000189098345 396390564 /nfs/dbraw/zinc/39/05/64/396390564.db2.gz QQOMQZIMYXXURI-VIFPVBQESA-N 0 2 304.334 0.579 10 0 DCAELN C[C@@H](C(F)(F)F)S(=O)(=O)[N-]CC[N@H+]1CCCOCC1 ZINC000189098345 396390567 /nfs/dbraw/zinc/39/05/67/396390567.db2.gz QQOMQZIMYXXURI-VIFPVBQESA-N 0 2 304.334 0.579 10 0 DCAELN Cc1nc(CN2CCC[N@@H+](CC(=O)NCC(C)C)CC2)no1 ZINC000105866615 158131537 /nfs/dbraw/zinc/13/15/37/158131537.db2.gz VCBIEILRFZDIJJ-UHFFFAOYSA-N 0 2 309.414 0.658 10 0 DCAELN C[C@H]1[C@H](C(=O)Nc2nnc(NS(C)(=O)=O)s2)C1(F)F ZINC000408232087 160064739 /nfs/dbraw/zinc/06/47/39/160064739.db2.gz RGOHAMDAHROFOT-IUYQGCFVSA-N 0 2 312.323 0.749 10 0 DCAELN Cn1ncc2c1[nH]cc(C(=O)N[C@H]1CCc3n[nH]cc3C1)c2=O ZINC000119252509 415739667 /nfs/dbraw/zinc/73/96/67/415739667.db2.gz LDGONTZEYHPRCZ-VIFPVBQESA-N 0 2 312.333 0.684 10 0 DCAELN COCC(=O)NC1CN(C(=O)c2cc(F)c(O)c(Cl)c2)C1 ZINC000192552053 416308319 /nfs/dbraw/zinc/30/83/19/416308319.db2.gz QQVNLHKIPMKZQX-UHFFFAOYSA-N 0 2 316.716 0.772 10 0 DCAELN Cc1nsc(NCc2ccc([C@]3(C)NC(=O)NC3=O)cc2)n1 ZINC000360988362 416417971 /nfs/dbraw/zinc/41/79/71/416417971.db2.gz YOAXSIORPQPDMM-AWEZNQCLSA-N 0 2 317.374 0.935 10 0 DCAELN Cc1nc(=NCc2ccc([C@]3(C)NC(=O)NC3=O)cc2)s[nH]1 ZINC000360988362 416417973 /nfs/dbraw/zinc/41/79/73/416417973.db2.gz YOAXSIORPQPDMM-AWEZNQCLSA-N 0 2 317.374 0.935 10 0 DCAELN O=C([O-])c1cc(S(=O)(=O)N=S2(=O)CC[NH2+]CC2)cs1 ZINC000725261130 548748980 /nfs/dbraw/zinc/74/89/80/548748980.db2.gz OPRSOUZRPGPMQG-UHFFFAOYSA-N 0 2 324.405 0.206 10 0 DCAELN Cc1cc(CNC(=O)[C@@H]2CC[C@@H](C(=O)[O-])[N@@H+]2C2CC2)nc(C)n1 ZINC000888101889 661180907 /nfs/dbraw/zinc/18/09/07/661180907.db2.gz QVTQDMKXSAPLNN-KBPBESRZSA-N 0 2 318.377 0.790 10 0 DCAELN Cc1cc(CNC(=O)[C@@H]2CC[C@@H](C(=O)[O-])[N@H+]2C2CC2)nc(C)n1 ZINC000888101889 661180909 /nfs/dbraw/zinc/18/09/09/661180909.db2.gz QVTQDMKXSAPLNN-KBPBESRZSA-N 0 2 318.377 0.790 10 0 DCAELN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NS(=O)(=O)c1ccccc1F ZINC000040162408 395732773 /nfs/dbraw/zinc/73/27/73/395732773.db2.gz JREAMVNUZKULQV-SNVBAGLBSA-N 0 2 313.310 0.523 10 0 DCAELN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NS(=O)(=O)c1ccccc1F ZINC000040162408 395732776 /nfs/dbraw/zinc/73/27/76/395732776.db2.gz JREAMVNUZKULQV-SNVBAGLBSA-N 0 2 313.310 0.523 10 0 DCAELN CC(C)C[C@H](CNC(=O)NC[C@H]1C[N@H+](C)CCO1)C(=O)[O-] ZINC000094706374 158122853 /nfs/dbraw/zinc/12/28/53/158122853.db2.gz XLRDCRKFRVACMA-NEPJUHHUSA-N 0 2 301.387 0.363 10 0 DCAELN CC(C)C[C@H](CNC(=O)NC[C@H]1C[N@@H+](C)CCO1)C(=O)[O-] ZINC000094706374 158122856 /nfs/dbraw/zinc/12/28/56/158122856.db2.gz XLRDCRKFRVACMA-NEPJUHHUSA-N 0 2 301.387 0.363 10 0 DCAELN C[C@@H](C(=O)[O-])C(=O)N1CC[C@@H](Oc2ccc[nH+]c2N(C)C)C1 ZINC000263565044 158888153 /nfs/dbraw/zinc/88/81/53/158888153.db2.gz VGXISRITHMUTAT-GHMZBOCLSA-N 0 2 307.350 0.848 10 0 DCAELN C[C@H]1CN(C(=O)c2s[n-]c(=O)c2Cl)CC[N@@H+]1CCO ZINC000408454861 160112003 /nfs/dbraw/zinc/11/20/03/160112003.db2.gz CGIYJIMRJQZOPO-ZETCQYMHSA-N 0 2 305.787 0.641 10 0 DCAELN C[C@H]1CN(C(=O)c2s[n-]c(=O)c2Cl)CC[N@H+]1CCO ZINC000408454861 160112005 /nfs/dbraw/zinc/11/20/05/160112005.db2.gz CGIYJIMRJQZOPO-ZETCQYMHSA-N 0 2 305.787 0.641 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)N1CC(=O)N[C@@H](C)C1)c2=O ZINC000408462471 160113497 /nfs/dbraw/zinc/11/34/97/160113497.db2.gz DFCOUIBWKYJNRH-VIFPVBQESA-N 0 2 300.318 0.604 10 0 DCAELN CN(C)C(=O)c1cc(S(=O)(=O)Nc2cccnc2)cn1C ZINC000089266019 415523077 /nfs/dbraw/zinc/52/30/77/415523077.db2.gz CAIKUSVOIMUJJK-UHFFFAOYSA-N 0 2 308.363 0.923 10 0 DCAELN C[C@@H](CNC(=O)N(C)C[C@@H]1CCC[N@@H+](C)C1)[NH+]1CCOCC1 ZINC000115796676 415729373 /nfs/dbraw/zinc/72/93/73/415729373.db2.gz CCEXGGBXRNPCPB-LSDHHAIUSA-N 0 2 312.458 0.690 10 0 DCAELN C[C@@H]1C[N@@H+]2CCCC[C@H]2CN1CCS(=O)(=O)CC(=O)[O-] ZINC000261754346 297091281 /nfs/dbraw/zinc/09/12/81/297091281.db2.gz NEPXLFIXMRYILJ-NEPJUHHUSA-N 0 2 304.412 0.044 10 0 DCAELN C[C@@H]1C[N@H+]2CCCC[C@H]2CN1CCS(=O)(=O)CC(=O)[O-] ZINC000261754346 297091282 /nfs/dbraw/zinc/09/12/82/297091282.db2.gz NEPXLFIXMRYILJ-NEPJUHHUSA-N 0 2 304.412 0.044 10 0 DCAELN C[C@@H]1CN2CCCC[C@H]2C[N@@H+]1CCS(=O)(=O)CC(=O)[O-] ZINC000261754346 297091283 /nfs/dbraw/zinc/09/12/83/297091283.db2.gz NEPXLFIXMRYILJ-NEPJUHHUSA-N 0 2 304.412 0.044 10 0 DCAELN C[C@@H]1CN2CCCC[C@H]2C[N@H+]1CCS(=O)(=O)CC(=O)[O-] ZINC000261754346 297091284 /nfs/dbraw/zinc/09/12/84/297091284.db2.gz NEPXLFIXMRYILJ-NEPJUHHUSA-N 0 2 304.412 0.044 10 0 DCAELN Cc1cccc(S(O)=CC(=O)N2CCC[C@H](C(N)=O)C2)c1 ZINC000157096594 524909720 /nfs/dbraw/zinc/90/97/20/524909720.db2.gz LMUDFEPPPQBILC-LAJNKCICSA-N 0 2 308.403 0.827 10 0 DCAELN Cc1oc(C(=O)[O-])cc1S(=O)(=O)N=S1(=O)CC[NH2+]CC1 ZINC000725261026 548749104 /nfs/dbraw/zinc/74/91/04/548749104.db2.gz GSETYXGSYJRXMD-UHFFFAOYSA-N 0 2 322.364 0.046 10 0 DCAELN O=C(N[C@@H]1CCc2ncnn2C1)C1=NN(c2ccccc2)CC1=O ZINC000173549069 303896524 /nfs/dbraw/zinc/89/65/24/303896524.db2.gz GZQSYJOEGSQDPY-LLVKDONJSA-N 0 2 324.344 0.914 10 0 DCAELN CNC(=O)CN1CCN(C(=O)c2c(O)cc(F)cc2F)CC1 ZINC000066045498 184385238 /nfs/dbraw/zinc/38/52/38/184385238.db2.gz RVWGEGNLVMAJNP-UHFFFAOYSA-N 0 2 313.304 0.174 10 0 DCAELN CCOC(=O)CC(=O)C[C@@](O)(C(=O)OCC)C(F)(F)F ZINC000012506012 395687814 /nfs/dbraw/zinc/68/78/14/395687814.db2.gz SRWPIDLOQORYQZ-SNVBAGLBSA-N 0 2 300.229 0.755 10 0 DCAELN CCOC(=O)CC(O)=C[C@@](O)(C(=O)OCC)C(F)(F)F ZINC000012506012 395687815 /nfs/dbraw/zinc/68/78/15/395687815.db2.gz SRWPIDLOQORYQZ-SNVBAGLBSA-N 0 2 300.229 0.755 10 0 DCAELN Cc1cc(S(=O)(=O)Nc2cnn(CC(N)=O)c2)c(C)s1 ZINC000048654441 395820970 /nfs/dbraw/zinc/82/09/70/395820970.db2.gz RRIUPLRRCILMPO-UHFFFAOYSA-N 0 2 314.392 0.848 10 0 DCAELN Cc1nc(-c2cn[nH]n2)[nH]c(=O)c1I ZINC000127373289 395915102 /nfs/dbraw/zinc/91/51/02/395915102.db2.gz KEAFRQVAYMCIRN-UHFFFAOYSA-N 0 2 303.063 0.468 10 0 DCAELN Cc1nc(-c2c[nH]nn2)[nH]c(=O)c1I ZINC000127373289 395915104 /nfs/dbraw/zinc/91/51/04/395915104.db2.gz KEAFRQVAYMCIRN-UHFFFAOYSA-N 0 2 303.063 0.468 10 0 DCAELN [NH3+]C1(C(=O)N2CC[NH+](Cc3ccsc3)CC2)CCOCC1 ZINC000132162306 395926912 /nfs/dbraw/zinc/92/69/12/395926912.db2.gz SFQIFHSVBBEZRC-UHFFFAOYSA-N 0 2 309.435 0.900 10 0 DCAELN COCCCNC(=O)CN(C)C(=O)c1c(O)cc(F)cc1F ZINC000132976267 395928165 /nfs/dbraw/zinc/92/81/65/395928165.db2.gz RTRHUJKHSINDGU-UHFFFAOYSA-N 0 2 316.304 0.895 10 0 DCAELN COC(=O)[C@@H]1CN(S(=O)(=O)NCC(F)(F)F)C[C@H]1C ZINC000253366705 396026116 /nfs/dbraw/zinc/02/61/16/396026116.db2.gz SGKROBYYYKWMFT-RNFRBKRXSA-N 0 2 304.290 0.124 10 0 DCAELN CC1(C)CN(Cc2cc(=O)n3[nH]ccc3n2)CCS1(=O)=O ZINC000155360923 396050460 /nfs/dbraw/zinc/05/04/60/396050460.db2.gz YLBCYQSYDVRPRH-UHFFFAOYSA-N 0 2 310.379 0.032 10 0 DCAELN C[C@H](C(F)(F)F)S(=O)(=O)N[C@@H]1CC(=O)N(C2CC2)C1 ZINC000184629903 396300677 /nfs/dbraw/zinc/30/06/77/396300677.db2.gz JABABWBBHYLWMS-RNFRBKRXSA-N 0 2 300.302 0.620 10 0 DCAELN O=S(=O)(CC(F)(F)F)N[C@@H]1CCO[C@@]2(CCOC2)C1 ZINC000408315503 397352960 /nfs/dbraw/zinc/35/29/60/397352960.db2.gz IHTARTQONQPNPN-BDAKNGLRSA-N 0 2 303.302 0.806 10 0 DCAELN CO[C@@H]1C[N@H+](Cc2cn(CC3CC3)nn2)C[C@H]1c1c[nH]nn1 ZINC000621316348 397372536 /nfs/dbraw/zinc/37/25/36/397372536.db2.gz QKEFFAHZJSSYCX-GXTWGEPZSA-N 0 2 303.370 0.421 10 0 DCAELN CC1CCN(C(=O)C(=O)N2CCCC[C@H]2c2n[nH]c(=O)[nH]2)CC1 ZINC000408069460 160028322 /nfs/dbraw/zinc/02/83/22/160028322.db2.gz BMWVABUJVVSYMR-NSHDSACASA-N 0 2 321.381 0.822 10 0 DCAELN CC(=O)N1CCN(C(=O)c2c[nH]c3nc(C)ccc3c2=O)CC1 ZINC000408180754 160054633 /nfs/dbraw/zinc/05/46/33/160054633.db2.gz VRGJGLSRXHPBQO-UHFFFAOYSA-N 0 2 314.345 0.948 10 0 DCAELN C[C@@]1(NC(=O)c2c(O)cc(F)cc2F)CCS(=O)(=O)C1 ZINC000049450368 415308213 /nfs/dbraw/zinc/30/82/13/415308213.db2.gz RFCOWMUNRNRIJT-GFCCVEGCSA-N 0 2 305.302 0.977 10 0 DCAELN C[C@@H]1CN(C(=O)Nc2ccc(C3CC3)nn2)CCS1(=O)=O ZINC000329609012 416180111 /nfs/dbraw/zinc/18/01/11/416180111.db2.gz IWCJZBMRICMRCM-SECBINFHSA-N 0 2 310.379 1.005 10 0 DCAELN Cn1cc[nH+]c1C[C@H]1CCC[N@H+](CC(=O)N2CC[NH+](C)CC2)C1 ZINC000180839159 416201550 /nfs/dbraw/zinc/20/15/50/416201550.db2.gz NLGWVWRQJDYNCW-OAHLLOKOSA-N 0 2 319.453 0.449 10 0 DCAELN COc1ccc(N2CC(=O)C(C(=O)NC3(CO)CC3)=N2)cc1 ZINC000181257259 416204023 /nfs/dbraw/zinc/20/40/23/416204023.db2.gz PJDFIUXTWLOJJD-UHFFFAOYSA-N 0 2 303.318 0.841 10 0 DCAELN Cn1nccc1S(=O)(=O)Nc1ccc(Cc2nn[nH]n2)cc1 ZINC000360622890 416400273 /nfs/dbraw/zinc/40/02/73/416400273.db2.gz ZROVEVXBFFSWDZ-UHFFFAOYSA-N 0 2 319.350 0.325 10 0 DCAELN CNC(=O)c1cc(S(=O)(=O)Nc2cnccc2C)cn1C ZINC000443355815 416754418 /nfs/dbraw/zinc/75/44/18/416754418.db2.gz CAYGIANIPICQMZ-UHFFFAOYSA-N 0 2 308.363 0.889 10 0 DCAELN CCOC(=O)C1(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)CC1 ZINC000555554973 288354815 /nfs/dbraw/zinc/35/48/15/288354815.db2.gz CYKBDEJCRZTJGM-VIFPVBQESA-N 0 2 308.338 0.560 10 0 DCAELN NC(=O)c1ccc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)cc1 ZINC000555556410 288355149 /nfs/dbraw/zinc/35/51/49/288355149.db2.gz QZLBCJMSTCLDLS-LLVKDONJSA-N 0 2 315.333 0.629 10 0 DCAELN COCC(=O)NC1CN(C(=O)c2cc(F)c(F)c(O)c2F)C1 ZINC000189184145 522761640 /nfs/dbraw/zinc/76/16/40/522761640.db2.gz LUXUYMYXTGPJRL-UHFFFAOYSA-N 0 2 318.251 0.397 10 0 DCAELN Cc1cccc(S(O)=CC(=O)N2CCC[C@H](C(N)=O)C2)c1 ZINC000157096760 524908816 /nfs/dbraw/zinc/90/88/16/524908816.db2.gz LMUDFEPPPQBILC-QKVFXAPYSA-N 0 2 308.403 0.827 10 0 DCAELN CCCNC(=O)CCC(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000567065661 291335940 /nfs/dbraw/zinc/33/59/40/291335940.db2.gz GTTPZWIOQVVLJV-SNVBAGLBSA-N 0 2 309.370 0.523 10 0 DCAELN C[NH+](CCNC(=O)NC[C@H]1C[N@@H+](C)CCO1)Cc1ccccc1 ZINC000104791542 194039412 /nfs/dbraw/zinc/03/94/12/194039412.db2.gz XQWKJTCXVIMHDK-INIZCTEOSA-N 0 2 320.437 0.748 10 0 DCAELN O=S(=O)(NCC(F)(F)F)N[C@H]1Cc2ccccc2[C@@H]1O ZINC000195286809 395823641 /nfs/dbraw/zinc/82/36/41/395823641.db2.gz CXTKLAQLGULVLE-UWVGGRQHSA-N 0 2 310.297 0.631 10 0 DCAELN C[C@H]1CN(C(=O)c2c(O)cc(F)cc2F)CCS1(=O)=O ZINC000131834337 395925563 /nfs/dbraw/zinc/92/55/63/395925563.db2.gz CCPVDJVRFBMDFS-ZETCQYMHSA-N 0 2 305.302 0.930 10 0 DCAELN CN(CC1CC1)C(=O)C[NH+]1CCN([C@@H]2CCC[N@@H+](C)C2)CC1 ZINC000604388767 397639021 /nfs/dbraw/zinc/63/90/21/397639021.db2.gz JSBBKPKDFVJJGY-MRXNPFEDSA-N 0 2 308.470 0.567 10 0 DCAELN CCC(CC)(CNC(=O)NC[C@@H]1C[N@H+](C)CCO1)C(=O)[O-] ZINC000165181827 158364929 /nfs/dbraw/zinc/36/49/29/158364929.db2.gz NCQGMOXLAJBHHO-LLVKDONJSA-N 0 2 301.387 0.507 10 0 DCAELN CCC(CC)(CNC(=O)NC[C@@H]1C[N@@H+](C)CCO1)C(=O)[O-] ZINC000165181827 158364932 /nfs/dbraw/zinc/36/49/32/158364932.db2.gz NCQGMOXLAJBHHO-LLVKDONJSA-N 0 2 301.387 0.507 10 0 DCAELN CC1(C)CN(CCNS(=O)(=O)CC(F)(F)F)CCO1 ZINC000408436381 160107525 /nfs/dbraw/zinc/10/75/25/160107525.db2.gz BURPEQXIBAUAQK-UHFFFAOYSA-N 0 2 304.334 0.579 10 0 DCAELN C[C@H]1CN(CC(=O)NOCc2ccccc2)CCS1(=O)=O ZINC000133764041 415951650 /nfs/dbraw/zinc/95/16/50/415951650.db2.gz UKLQKOVEYDQNHK-LBPRGKRZSA-N 0 2 312.391 0.353 10 0 DCAELN C[C@@H]1CN(C(=O)c2c[nH+]ccc2N(C)C)C[C@@H]1[NH+]1CCOCC1 ZINC000183591215 416246721 /nfs/dbraw/zinc/24/67/21/416246721.db2.gz KAMNJGQZHQHJQQ-CJNGLKHVSA-N 0 2 318.421 0.940 10 0 DCAELN CC(C)(C)OC(=O)NCC[N@@H+]1CCCO[C@H](c2nnn[n-]2)C1 ZINC000616680106 417092411 /nfs/dbraw/zinc/09/24/11/417092411.db2.gz NCMNCQUIUGQMMN-JTQLQIEISA-N 0 2 312.374 0.488 10 0 DCAELN CC(C)(C)OC(=O)NCC[N@H+]1CCCO[C@H](c2nnn[n-]2)C1 ZINC000616680106 417092418 /nfs/dbraw/zinc/09/24/18/417092418.db2.gz NCMNCQUIUGQMMN-JTQLQIEISA-N 0 2 312.374 0.488 10 0 DCAELN CC(C)(C)OC(=O)NCCN1CCCO[C@H](c2nn[nH]n2)C1 ZINC000616680106 417092440 /nfs/dbraw/zinc/09/24/40/417092440.db2.gz NCMNCQUIUGQMMN-JTQLQIEISA-N 0 2 312.374 0.488 10 0 DCAELN O=c1nc(CN2CCO[C@]3(CCOC3)C2)[nH]c2ccsc21 ZINC000185133384 304814107 /nfs/dbraw/zinc/81/41/07/304814107.db2.gz AYTGHOQKDAAFDT-CQSZACIVSA-N 0 2 307.375 0.976 10 0 DCAELN O=C([O-])c1ccc(S(=O)(=O)N=S2(=O)CC[NH2+]CC2)s1 ZINC000725261233 548748779 /nfs/dbraw/zinc/74/87/79/548748779.db2.gz XZUKWOISGDBOOG-UHFFFAOYSA-N 0 2 324.405 0.206 10 0 DCAELN N=C1NC(=O)[C@H](CC(=O)N[C@H]2CCN(CC(F)(F)F)C2)S1 ZINC000742598794 667794735 /nfs/dbraw/zinc/79/47/35/667794735.db2.gz PAAHCPPONGVTCN-BQBZGAKWSA-N 0 2 324.328 0.296 10 0 DCAELN O=C([O-])COc1ccnc(N2CCN(c3cccc[nH+]3)CC2)n1 ZINC000073710877 191345348 /nfs/dbraw/zinc/34/53/48/191345348.db2.gz STZMCRPXFQGHJX-UHFFFAOYSA-N 0 2 315.333 0.662 10 0 DCAELN O=S(=O)(NCCN1CCOCC1)c1nc2ccccc2[nH]1 ZINC000095850726 193448866 /nfs/dbraw/zinc/44/88/66/193448866.db2.gz TZFXGJYTFVEHLV-UHFFFAOYSA-N 0 2 310.379 0.173 10 0 DCAELN O=C([O-])[C@@H]1CC(=O)N([C@@H](C[NH+]2CCOCC2)c2ccccc2)C1 ZINC000011850222 181711426 /nfs/dbraw/zinc/71/14/26/181711426.db2.gz MHYYYHBRGFEJBB-CABCVRRESA-N 0 2 318.373 0.993 10 0 DCAELN Cc1cccc(S(=O)(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])c1 ZINC000040162643 395733054 /nfs/dbraw/zinc/73/30/54/395733054.db2.gz NKXOJRIHICFBPN-LBPRGKRZSA-N 0 2 309.347 0.692 10 0 DCAELN Cc1cccc(S(=O)(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])c1 ZINC000040162643 395733055 /nfs/dbraw/zinc/73/30/55/395733055.db2.gz NKXOJRIHICFBPN-LBPRGKRZSA-N 0 2 309.347 0.692 10 0 DCAELN COc1cc(Cc2c(N)nc(N)[nH]c2=O)cc(OC)c1OC ZINC000097975063 395761279 /nfs/dbraw/zinc/76/12/79/395761279.db2.gz LVHDAYVZBWCTEV-MRVPVSSYSA-N 0 2 306.322 0.083 10 0 DCAELN COCC(=O)NC1CN(C(=O)c2cc(F)c(O)c(F)c2)C1 ZINC000186309873 396347441 /nfs/dbraw/zinc/34/74/41/396347441.db2.gz XQJVEJMYOWEGQG-UHFFFAOYSA-N 0 2 300.261 0.257 10 0 DCAELN O=S(=O)(CC(F)(F)F)N[C@H]1CCO[C@@]2(CCOC2)C1 ZINC000408315505 397352936 /nfs/dbraw/zinc/35/29/36/397352936.db2.gz IHTARTQONQPNPN-IUCAKERBSA-N 0 2 303.302 0.806 10 0 DCAELN CCOC(=O)[C@H]1CCCCN1S(=O)(=O)NCC(F)(F)F ZINC000127716861 158275255 /nfs/dbraw/zinc/27/52/55/158275255.db2.gz BIHQMMUZFNIYQR-MRVPVSSYSA-N 0 2 318.317 0.801 10 0 DCAELN O=S(=O)(NCC(F)(F)F)N[C@H]1Cc2ccccc2[C@H]1O ZINC000195286793 158608671 /nfs/dbraw/zinc/60/86/71/158608671.db2.gz CXTKLAQLGULVLE-VHSXEESVSA-N 0 2 310.297 0.631 10 0 DCAELN C[C@@]1(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)CCCNC1=O ZINC000329082103 159058893 /nfs/dbraw/zinc/05/88/93/159058893.db2.gz SDOHVHZXKGWWKF-YMTOWFKASA-N 0 2 307.354 0.973 10 0 DCAELN CC1CCN(C(=O)C(=O)N2CCCC[C@@H]2c2n[nH]c(=O)[nH]2)CC1 ZINC000408069459 160027938 /nfs/dbraw/zinc/02/79/38/160027938.db2.gz BMWVABUJVVSYMR-LLVKDONJSA-N 0 2 321.381 0.822 10 0 DCAELN C[C@@]1(C(=O)Nc2ccc(-c3nc(=O)o[nH]3)cc2)CCCNC1=O ZINC000376972533 417044863 /nfs/dbraw/zinc/04/48/63/417044863.db2.gz RFJBSXOBXCUHPS-OAHLLOKOSA-N 0 2 316.317 0.885 10 0 DCAELN O=c1nc2[nH]cc(S(=O)(=O)NCCCC3CC3)cc-2c(=O)[nH]1 ZINC000531450769 272761852 /nfs/dbraw/zinc/76/18/52/272761852.db2.gz HLQOVCZKZLEFQN-UHFFFAOYSA-N 0 2 324.362 0.905 10 0 DCAELN CN1C(=O)N[C@@H]2CN(C(=O)c3cc(F)c(O)c(F)c3)CC[C@@H]21 ZINC000286545892 289851706 /nfs/dbraw/zinc/85/17/06/289851706.db2.gz YWXNJTNBRBRTDZ-MNOVXSKESA-N 0 2 311.288 0.909 10 0 DCAELN C=CCS(=O)(=O)/N=C(\O)c1cnc2c(C)cccn2c1=O ZINC000091112108 658246355 /nfs/dbraw/zinc/24/63/55/658246355.db2.gz AKSKGZOOMDQTSZ-UHFFFAOYSA-N 0 2 307.331 0.823 10 0 DCAELN O=C(C1=NN(c2ccccc2)CC1=O)N1CCOC[C@H]1CO ZINC000912414983 664168721 /nfs/dbraw/zinc/16/87/21/664168721.db2.gz ALGIXXFFOZLPAY-GFCCVEGCSA-N 0 2 303.318 0.411 10 0 DCAELN N=C1NC(=O)[C@H](CC(=O)NCC(=O)NC2CCCCC2)S1 ZINC000742594588 667794747 /nfs/dbraw/zinc/79/47/47/667794747.db2.gz CNGDVGBETXFIAP-VIFPVBQESA-N 0 2 312.395 0.108 10 0 DCAELN O=C(c1cc(F)c([O-])c(Cl)c1)N1CC[NH+](CCO)CC1 ZINC000184243204 237287157 /nfs/dbraw/zinc/28/71/57/237287157.db2.gz LYWBAALEEOAXOF-UHFFFAOYSA-N 0 2 302.733 0.935 10 0 DCAELN CN1CCN(c2cc(NCCC(C)(C)C(=O)[O-])[nH+]cn2)CC1=O ZINC000424379979 240258153 /nfs/dbraw/zinc/25/81/53/240258153.db2.gz WMKUUGZYLSVQOA-UHFFFAOYSA-N 0 2 321.381 0.668 10 0 DCAELN CN1CCN(c2cc(NCCC(C)(C)C(=O)[O-])nc[nH+]2)CC1=O ZINC000424379979 240258159 /nfs/dbraw/zinc/25/81/59/240258159.db2.gz WMKUUGZYLSVQOA-UHFFFAOYSA-N 0 2 321.381 0.668 10 0 DCAELN O=S(=O)(NCC(F)(F)F)N1CCC[C@H](c2cc[nH]n2)C1 ZINC000195100765 395815932 /nfs/dbraw/zinc/81/59/32/395815932.db2.gz CQCRMPYFSYFGIY-QMMMGPOBSA-N 0 2 312.317 0.986 10 0 DCAELN CO[C@H](C)Cc1nc(O)c(I)c(=O)[nH]1 ZINC000127849037 395916982 /nfs/dbraw/zinc/91/69/82/395916982.db2.gz XOQSKJHBHGSALF-SCSAIBSYSA-N 0 2 310.091 0.658 10 0 DCAELN Cn1ncc2c1[nH]cc(C(=O)N[C@@H]1C[C@@H]3OCCC[C@@H]13)c2=O ZINC000249256817 396004694 /nfs/dbraw/zinc/00/46/94/396004694.db2.gz YMVNOKKARJDBKR-AXTRIDKLSA-N 0 2 302.334 0.971 10 0 DCAELN O=S(=O)(NCC(F)(F)F)N1CC[C@H]2OCCC[C@@H]2C1 ZINC000249439743 396008442 /nfs/dbraw/zinc/00/84/42/396008442.db2.gz FKSVNFGARRMEJK-RKDXNWHRSA-N 0 2 302.318 0.884 10 0 DCAELN CNS(=O)(=O)C[C@@H]1CCCN(c2cccc(C(=O)[O-])[nH+]2)C1 ZINC000629770861 396827029 /nfs/dbraw/zinc/82/70/29/396827029.db2.gz CSJSCTVELAXUAN-SNVBAGLBSA-N 0 2 313.379 0.545 10 0 DCAELN CCCNC(=O)[C@@H](C)N1CCC[N@H+](Cc2cnn(C)c2)CC1 ZINC000105869521 158130945 /nfs/dbraw/zinc/13/09/45/158130945.db2.gz VSPLIZIMQRJWCD-CQSZACIVSA-N 0 2 307.442 0.843 10 0 DCAELN C[C@@H]1CN(C(=O)[C@@H]2CCC(=O)N2)CC[N@@H+]1C1CC[NH+](C)CC1 ZINC000329079033 159058794 /nfs/dbraw/zinc/05/87/94/159058794.db2.gz BVKLZZBKUHSTQJ-OCCSQVGLSA-N 0 2 308.426 0.732 10 0 DCAELN COc1ccc(S(=O)(=O)NC(=O)[C@@H]2[C@@H]3CCCO[C@H]23)cn1 ZINC000408482626 160117945 /nfs/dbraw/zinc/11/79/45/160117945.db2.gz KZQHLEUBKSMQFB-WCQGTBRESA-N 0 2 312.347 0.320 10 0 DCAELN CC(C)CN(CC[NH+](C)C)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000105282319 415629161 /nfs/dbraw/zinc/62/91/61/415629161.db2.gz HXPXFFFVYRECIW-CQSZACIVSA-N 0 2 300.447 0.546 10 0 DCAELN O=c1cc(CN2CCO[C@@H](Cn3cccn3)C2)nc2cc[nH]n21 ZINC000108867854 415681494 /nfs/dbraw/zinc/68/14/94/415681494.db2.gz YIVOCAAHNMKNDY-CYBMUJFWSA-N 0 2 314.349 0.120 10 0 DCAELN O=C(CSc1n[nH]c(=O)[nH]1)NCc1ccc2cc[nH]c2n1 ZINC000359430384 416345604 /nfs/dbraw/zinc/34/56/04/416345604.db2.gz SVFKTJFQVSGKKL-UHFFFAOYSA-N 0 2 304.335 0.795 10 0 DCAELN O=C(NC1CCS(=O)(=O)CC1)c1c(O)cc(F)cc1F ZINC000195301607 416325648 /nfs/dbraw/zinc/32/56/48/416325648.db2.gz ZVDKBWIIKBGRPR-UHFFFAOYSA-N 0 2 305.302 0.977 10 0 DCAELN Cc1cccc(NC[C@H]2CC[N@@H+](Cc3nc(N)nc(N)n3)C2)[nH+]1 ZINC000195516165 416326672 /nfs/dbraw/zinc/32/66/72/416326672.db2.gz IGVMBPNNLSWZEX-LLVKDONJSA-N 0 2 314.397 0.673 10 0 DCAELN O=C(N[C@H]1CCC[N@H+](Cc2ccccc2)C1)[C@@H]1COCC[NH2+]1 ZINC000237900289 416329171 /nfs/dbraw/zinc/32/91/71/416329171.db2.gz HRMYWUPUZOBLAR-HOTGVXAUSA-N 0 2 303.406 0.756 10 0 DCAELN CCN(C)S(=O)(=O)N1CCCC[C@H]1c1nnc(COC)[nH]1 ZINC000408203931 284357296 /nfs/dbraw/zinc/35/72/96/284357296.db2.gz FRKLXJMUWGCRCS-JTQLQIEISA-N 0 2 317.415 0.675 10 0 DCAELN CCC[NH+]1CCN(S(=O)(=O)c2cc(C(=O)[O-])n(C)c2)CC1 ZINC000022160124 182311942 /nfs/dbraw/zinc/31/19/42/182311942.db2.gz UATILHQYHZHFFS-UHFFFAOYSA-N 0 2 315.395 0.440 10 0 DCAELN C[C@@H](O)C(=O)N1CCN(C(=O)c2c(O)cc(F)cc2F)CC1 ZINC000133134758 545796553 /nfs/dbraw/zinc/79/65/53/545796553.db2.gz SCFNJBBBHCBREZ-MRVPVSSYSA-N 0 2 314.288 0.336 10 0 DCAELN COC(=O)CNC(=O)C[N@H+]1CC[C@H](CNc2cccc(C)[nH+]2)C1 ZINC000151116531 395979727 /nfs/dbraw/zinc/97/97/27/395979727.db2.gz RYYMOGMKDASQFH-CYBMUJFWSA-N 0 2 320.393 0.413 10 0 DCAELN C[N@@H+]1CCO[C@H](CNC(=O)c2nn(-c3ccccc3)cc2[O-])C1 ZINC000175795553 396142665 /nfs/dbraw/zinc/14/26/65/396142665.db2.gz SJWFTBZNRHZEAM-CYBMUJFWSA-N 0 2 316.361 0.638 10 0 DCAELN C[N@H+]1CCO[C@H](CNC(=O)c2nn(-c3ccccc3)cc2[O-])C1 ZINC000175795553 396142668 /nfs/dbraw/zinc/14/26/68/396142668.db2.gz SJWFTBZNRHZEAM-CYBMUJFWSA-N 0 2 316.361 0.638 10 0 DCAELN C[C@@H](C(F)(F)F)S(=O)(=O)N[C@@H]1CC(=O)N(C2CC2)C1 ZINC000184629886 396300554 /nfs/dbraw/zinc/30/05/54/396300554.db2.gz JABABWBBHYLWMS-NKWVEPMBSA-N 0 2 300.302 0.620 10 0 DCAELN C[C@@H](Oc1cccc(C=O)c1)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000109264581 158137117 /nfs/dbraw/zinc/13/71/17/158137117.db2.gz VGAQXMLOCTWEKF-DOMZBBRYSA-N 0 2 306.362 0.713 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)N(C)CC(=O)NC1CC1)c2=O ZINC000123678657 158233220 /nfs/dbraw/zinc/23/32/20/158233220.db2.gz DSLRMDMHKATLBM-UHFFFAOYSA-N 0 2 314.345 0.994 10 0 DCAELN CC(C)C1OCCC1CNC(=O)N1CCS(=O)(=O)CC1C ZINC000408254303 160070799 /nfs/dbraw/zinc/07/07/99/160070799.db2.gz COKFQOYNHHGLBY-UPJWGTAASA-N 0 2 318.439 0.876 10 0 DCAELN Cc1nn(C)cc1NS(=O)(=O)c1ccc2c(c1)C(=O)NCC2 ZINC000172818229 416049706 /nfs/dbraw/zinc/04/97/06/416049706.db2.gz ZILCPFKRGZWEHN-UHFFFAOYSA-N 0 2 320.374 0.815 10 0 DCAELN CNc1ccc(C(=O)N2CCCC[C@H]2c2n[nH]c(=O)[nH]2)cn1 ZINC000329188870 416154251 /nfs/dbraw/zinc/15/42/51/416154251.db2.gz QOJWPVHSMCXKRT-JTQLQIEISA-N 0 2 302.338 1.314 10 0 DCAELN CNC(=O)c1ccc([C@@H]2CCCCN2Cc2n[nH]c(=O)[nH]2)n1C ZINC000328640355 529944148 /nfs/dbraw/zinc/94/41/48/529944148.db2.gz QBFOJIGMRFWJHM-NSHDSACASA-N 0 2 318.381 0.936 10 0 DCAELN Cn1ccc(CC(=O)N2CCC(C(=O)[O-])(n3cc[nH+]c3)CC2)c1 ZINC000072440773 191167408 /nfs/dbraw/zinc/16/74/08/191167408.db2.gz HUZYBLGHSNZCLR-UHFFFAOYSA-N 0 2 316.361 0.867 10 0 DCAELN C[C@@H]1CN(C(=O)c2cc(F)c(F)c([O-])c2F)CC[N@@H+]1CCO ZINC000187274254 200087036 /nfs/dbraw/zinc/08/70/36/200087036.db2.gz AMVPKQPKCKAQPU-MRVPVSSYSA-N 0 2 318.295 0.948 10 0 DCAELN C[C@@H]1CN(C(=O)c2cc(F)c(F)c([O-])c2F)CC[N@H+]1CCO ZINC000187274254 200087037 /nfs/dbraw/zinc/08/70/37/200087037.db2.gz AMVPKQPKCKAQPU-MRVPVSSYSA-N 0 2 318.295 0.948 10 0 DCAELN COC(=O)c1ccc(CCC(=O)NC[C@H]2C[N@H+](C)CCO2)cc1 ZINC000109264615 158136495 /nfs/dbraw/zinc/13/64/95/158136495.db2.gz MHVCOCAJZIKUQP-HNNXBMFYSA-N 0 2 320.389 0.853 10 0 DCAELN O=c1cc(CN2CCO[C@H](Cn3cccn3)C2)nc2cc[nH]n21 ZINC000108867852 415683721 /nfs/dbraw/zinc/68/37/21/415683721.db2.gz YIVOCAAHNMKNDY-ZDUSSCGKSA-N 0 2 314.349 0.120 10 0 DCAELN CC[C@H](C(=O)NC[C@H]1CCCN1c1cc(NC)[nH+]cn1)[NH+](C)C ZINC000164436600 416017852 /nfs/dbraw/zinc/01/78/52/416017852.db2.gz GLFQSSBQZQHRDR-CHWSQXEVSA-N 0 2 320.441 0.944 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)N[C@@H]1CCC(=O)N(C)C1)c2=O ZINC000132336412 281049326 /nfs/dbraw/zinc/04/93/26/281049326.db2.gz OCULHUNTZWWKTQ-SNVBAGLBSA-N 0 2 314.345 0.994 10 0 DCAELN Cn1c2ccc(C(=O)[O-])cc2[nH+]c1N1CC[NH2+][C@@H](C(=O)[O-])C1 ZINC000071751999 302900894 /nfs/dbraw/zinc/90/08/94/302900894.db2.gz CYBSNTKWABIWPU-SNVBAGLBSA-N 0 2 304.306 0.134 10 0 DCAELN Cc1cccc(S(O)=CC(=O)N2CCC[C@@H](C(N)=O)C2)c1 ZINC000157097079 524908144 /nfs/dbraw/zinc/90/81/44/524908144.db2.gz LMUDFEPPPQBILC-GTJPDFRWSA-N 0 2 308.403 0.827 10 0 DCAELN Cn1nnc(NS(=O)(=O)c2cnc(Cl)c(Cl)c2)n1 ZINC000127179887 1177300376 /nfs/dbraw/zinc/30/03/76/1177300376.db2.gz RWZPKTOIAJKRIG-UHFFFAOYSA-N 0 2 309.138 0.713 10 0 DCAELN COc1nc(=NC(=O)c2nscc2Br)[nH][nH]1 ZINC000404757230 1190212626 /nfs/dbraw/zinc/21/26/26/1190212626.db2.gz CBYJWRWCYXCYHT-UHFFFAOYSA-N 0 2 304.129 0.707 10 0 DCAELN CCc1cc(NC(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)n[nH]1 ZINC000120740717 395882131 /nfs/dbraw/zinc/88/21/31/395882131.db2.gz SNMQBLZLQVYMLS-UHFFFAOYSA-N 0 2 300.278 0.149 10 0 DCAELN C[C@H]1OCCC[C@@H]1C(=O)Nc1nnc(NS(C)(=O)=O)s1 ZINC000276785094 396028136 /nfs/dbraw/zinc/02/81/36/396028136.db2.gz IHSRUIZWUFTSTQ-RQJHMYQMSA-N 0 2 320.396 0.663 10 0 DCAELN CS(=O)(=O)NCCNC(=O)c1cc(F)c(O)c(Cl)c1 ZINC000184380918 396293568 /nfs/dbraw/zinc/29/35/68/396293568.db2.gz ALDZJRYRTIXLLB-UHFFFAOYSA-N 0 2 310.734 0.464 10 0 DCAELN COCC[N@@H+]1CCN(c2ncc(C(N)=O)cc2Cl)C[C@@H]1C ZINC000109320180 158136735 /nfs/dbraw/zinc/13/67/35/158136735.db2.gz SKSAIVAOSBNUPY-JTQLQIEISA-N 0 2 312.801 0.991 10 0 DCAELN C[C@H]1[C@@H](C(=O)Nc2nnc(NS(C)(=O)=O)s2)C1(F)F ZINC000408232086 160064629 /nfs/dbraw/zinc/06/46/29/160064629.db2.gz RGOHAMDAHROFOT-IMJSIDKUSA-N 0 2 312.323 0.749 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)N1CCO[C@H]([C@@H](C)O)C1)c2=O ZINC000408465221 160114140 /nfs/dbraw/zinc/11/41/40/160114140.db2.gz GVBZWUSQSVJKQX-MFKMUULPSA-N 0 2 317.345 0.866 10 0 DCAELN COc1ccc(S(=O)(=O)NC(=O)[C@H]2CCCOCC2)cn1 ZINC000408477428 160117159 /nfs/dbraw/zinc/11/71/59/160117159.db2.gz APOINZUMYCVBBB-JTQLQIEISA-N 0 2 314.363 0.712 10 0 DCAELN C[C@@H]1CN(CC(=O)NOCc2ccccc2)CCS1(=O)=O ZINC000133763824 415951320 /nfs/dbraw/zinc/95/13/20/415951320.db2.gz UKLQKOVEYDQNHK-GFCCVEGCSA-N 0 2 312.391 0.353 10 0 DCAELN Cc1nc2cc[nH]n2c(=O)c1CC(=O)NCCOCC1CCC1 ZINC000558649216 416782335 /nfs/dbraw/zinc/78/23/35/416782335.db2.gz SMSJMAIHKNULIQ-UHFFFAOYSA-N 0 2 318.377 0.806 10 0 DCAELN O=C(NC[C@H](CO)C1CC1)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000359778058 261767696 /nfs/dbraw/zinc/76/76/96/261767696.db2.gz LXTJEHDUHLAGTP-SECBINFHSA-N 0 2 304.306 0.184 10 0 DCAELN CC(=O)NC1CN(C(=O)c2c[nH]c3nc(C)ccc3c2=O)C1 ZINC000190612013 545924182 /nfs/dbraw/zinc/92/41/82/545924182.db2.gz FAYUVBKMLIGDLB-UHFFFAOYSA-N 0 2 300.318 0.604 10 0 DCAELN O=C(NC1CC1)c1noc([C@@H]2CCCN2Cc2n[nH]c(=O)[nH]2)n1 ZINC000328629271 231263808 /nfs/dbraw/zinc/26/38/08/231263808.db2.gz IBUWUMCXVNJQJQ-QMMMGPOBSA-N 0 2 319.325 0.123 10 0 DCAELN CCc1nc(NS(=O)(=O)c2ccc(C(=O)NC)cc2)no1 ZINC000180298296 199143310 /nfs/dbraw/zinc/14/33/10/199143310.db2.gz OTMHWYOCNZTHJK-UHFFFAOYSA-N 0 2 310.335 0.792 10 0 DCAELN O=C([O-])[C@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)c1ccccc1 ZINC000092778474 304205657 /nfs/dbraw/zinc/20/56/57/304205657.db2.gz YROJNHUTBRFRBA-GFCCVEGCSA-N 0 2 307.331 0.610 10 0 DCAELN O=C([O-])[C@H]1Cc2[nH+]c[nH]c2CN1S(=O)(=O)c1ccccc1 ZINC000092778474 304205660 /nfs/dbraw/zinc/20/56/60/304205660.db2.gz YROJNHUTBRFRBA-GFCCVEGCSA-N 0 2 307.331 0.610 10 0 DCAELN C[C@@H]1CN(C(=O)c2c(O)cc(F)cc2F)CCS1(=O)=O ZINC000131834153 395925574 /nfs/dbraw/zinc/92/55/74/395925574.db2.gz CCPVDJVRFBMDFS-SSDOTTSWSA-N 0 2 305.302 0.930 10 0 DCAELN CCOCC[N@@H+]1CCN(C(=O)c2[nH]nc3c2C[NH2+]CC3)C[C@H]1C ZINC000188762256 396385910 /nfs/dbraw/zinc/38/59/10/396385910.db2.gz QJVLVNIIKUXEDM-GFCCVEGCSA-N 0 2 321.425 0.238 10 0 DCAELN C[C@@H](Oc1cccc(C=O)c1)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000109264577 158136534 /nfs/dbraw/zinc/13/65/34/158136534.db2.gz VGAQXMLOCTWEKF-IUODEOHRSA-N 0 2 306.362 0.713 10 0 DCAELN Cc1ccccc1S(=O)(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000088715199 415517470 /nfs/dbraw/zinc/51/74/70/415517470.db2.gz MLVSXTHTQHUBCA-LLVKDONJSA-N 0 2 309.347 0.692 10 0 DCAELN Cc1ccccc1S(=O)(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000088715199 415517475 /nfs/dbraw/zinc/51/74/75/415517475.db2.gz MLVSXTHTQHUBCA-LLVKDONJSA-N 0 2 309.347 0.692 10 0 DCAELN Cc1nn(C)c(C)c1OC(=O)Cn1[nH]cc2c(=O)ncnc1-2 ZINC000741959790 667779205 /nfs/dbraw/zinc/77/92/05/667779205.db2.gz QAKHKLLJOCVCNZ-UHFFFAOYSA-N 0 2 302.294 0.027 10 0 DCAELN CCOCC[N@@H+]1CCN(C(=O)c2[nH]nc3c2C[NH2+]CC3)C[C@@H]1C ZINC000188762234 396385663 /nfs/dbraw/zinc/38/56/63/396385663.db2.gz QJVLVNIIKUXEDM-LBPRGKRZSA-N 0 2 321.425 0.238 10 0 DCAELN Cc1nc2cc[nH]n2c(=O)c1CCC(=O)N[C@@H](CO)C(C)C ZINC000606440361 397681303 /nfs/dbraw/zinc/68/13/03/397681303.db2.gz FQBWTHHKTKIOHL-LBPRGKRZSA-N 0 2 306.366 0.397 10 0 DCAELN CCc1cc(=O)[nH]c(C[N@H+]2C[C@H](C)[C@H](N3CCOCC3)C2)n1 ZINC000122023263 415820979 /nfs/dbraw/zinc/82/09/79/415820979.db2.gz OQAPFFUCJQUCTL-GXTWGEPZSA-N 0 2 306.410 0.897 10 0 DCAELN C[N@H+]1CC[C@@H]2OCCN(C(=O)[C@H]3CCCc4[nH+]c[nH]c43)[C@@H]2C1 ZINC000551987769 288255509 /nfs/dbraw/zinc/25/55/09/288255509.db2.gz CTCDEYFLEFBEDL-YUTCNCBUSA-N 0 2 304.394 0.761 10 0 DCAELN CN1CC[C@@H](C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)CC1=O ZINC000555556724 288355211 /nfs/dbraw/zinc/35/52/11/288355211.db2.gz KRXBLIBMXQHEHP-NXEZZACHSA-N 0 2 307.354 0.085 10 0 DCAELN Cn1ncc2c1nc(N1C[C@@H]3CCC[C@@]3(C(=O)[O-])C1)[nH+]c2N ZINC000263561554 303060075 /nfs/dbraw/zinc/06/00/75/303060075.db2.gz RYVLWEZFBPSSBP-RMLUDKJBSA-N 0 2 302.338 0.637 10 0 DCAELN CC[C@@H](C)C(=O)N1CSC[C@@H]1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000332948632 546066389 /nfs/dbraw/zinc/06/63/89/546066389.db2.gz CJGGZLZIQYUOHW-HTQZYQBOSA-N 0 2 313.383 0.074 10 0 DCAELN N=C1NC(=O)[C@@H](CC(=O)N[C@H]2CCN(CC(F)(F)F)C2)S1 ZINC000742598797 667794594 /nfs/dbraw/zinc/79/45/94/667794594.db2.gz PAAHCPPONGVTCN-NKWVEPMBSA-N 0 2 324.328 0.296 10 0 DCAELN COc1ccc(OCCCS(=O)(=O)c2nc(N)n[nH]2)cc1 ZINC000008015972 395683918 /nfs/dbraw/zinc/68/39/18/395683918.db2.gz JZYKLKFDUABFNM-UHFFFAOYSA-N 0 2 312.351 0.638 10 0 DCAELN O=C(NCCCN1C(=O)CCC1=O)c1c(O)cc(F)cc1F ZINC000109688725 395798672 /nfs/dbraw/zinc/79/86/72/395798672.db2.gz QCIUSAXFBWPKAI-UHFFFAOYSA-N 0 2 312.272 0.939 10 0 DCAELN COC(=O)Cc1ccc(S(=O)(=O)Nc2ccn(C)n2)cc1 ZINC000070303052 396101029 /nfs/dbraw/zinc/10/10/29/396101029.db2.gz OVYUSHDWZFQLPQ-UHFFFAOYSA-N 0 2 309.347 0.936 10 0 DCAELN C[C@@H](C(F)(F)F)S(=O)(=O)N[C@H]1CC(=O)N(C2CC2)C1 ZINC000184629923 396300355 /nfs/dbraw/zinc/30/03/55/396300355.db2.gz JABABWBBHYLWMS-BQBZGAKWSA-N 0 2 300.302 0.620 10 0 DCAELN Cn1cnnc1[C@H]1CCCN1S(=O)(=O)NCC(F)(F)F ZINC000192027296 396428457 /nfs/dbraw/zinc/42/84/57/396428457.db2.gz ZYPMJTJJLCOYTR-SSDOTTSWSA-N 0 2 313.305 0.349 10 0 DCAELN C[NH+]1CCN([C@H]2CCCC[N@H+](CC(=O)NCC3CC3)C2)CC1 ZINC000174877407 416087763 /nfs/dbraw/zinc/08/77/63/416087763.db2.gz UBXQFZGVFSNZBO-INIZCTEOSA-N 0 2 308.470 0.615 10 0 DCAELN Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)[C@]2(F)CC[NH2+]C2)CC1 ZINC000178887664 416176734 /nfs/dbraw/zinc/17/67/34/416176734.db2.gz GYOKDULOMWRTTN-INIZCTEOSA-N 0 2 323.416 0.383 10 0 DCAELN O=C(COc1cccnc1)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000549768023 288204336 /nfs/dbraw/zinc/20/43/36/288204336.db2.gz BIBZBWZTQPROMY-SNVBAGLBSA-N 0 2 303.322 0.690 10 0 DCAELN Cc1nc2ncnn2c(N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)c1C ZINC000550737724 288218947 /nfs/dbraw/zinc/21/89/47/288218947.db2.gz QRMDCKOKKHGIEU-JTQLQIEISA-N 0 2 314.353 0.949 10 0 DCAELN O=C(Nc1ccccc1)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000555555132 288354885 /nfs/dbraw/zinc/35/48/85/288354885.db2.gz CPXQQOJHGLGCAH-SNVBAGLBSA-N 0 2 315.333 0.855 10 0 DCAELN CN1CC[C@H](C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)CC1=O ZINC000555556727 288355106 /nfs/dbraw/zinc/35/51/06/288355106.db2.gz KRXBLIBMXQHEHP-VHSXEESVSA-N 0 2 307.354 0.085 10 0 DCAELN C[C@H](CNC(=O)c1cc(F)c(F)c(O)c1F)S(N)(=O)=O ZINC000398453378 337311415 /nfs/dbraw/zinc/31/14/15/337311415.db2.gz GBVAZMRMLPOXMR-SCSAIBSYSA-N 0 2 312.269 0.216 10 0 DCAELN Cc1cccc(S(O)=CC(=O)N2CCC[C@@H](C(N)=O)C2)c1 ZINC000157096927 524908992 /nfs/dbraw/zinc/90/89/92/524908992.db2.gz LMUDFEPPPQBILC-XUSGNXJCSA-N 0 2 308.403 0.827 10 0 DCAELN CC[C@@H]1C[C@H](C(=O)[O-])[C@@H](C(=O)N=S2(=O)CC[NH2+]CC2)C1 ZINC000712148256 548748727 /nfs/dbraw/zinc/74/87/27/548748727.db2.gz OGMVZSSPPZJCSX-DCAQKATOSA-N 0 2 302.396 0.721 10 0 DCAELN C[C@H]1C[N@H+](CC(=O)[N-]OCc2ccccc2)CCN1CCO ZINC000187678573 669948050 /nfs/dbraw/zinc/94/80/50/669948050.db2.gz HHUAZZJTOUSYCD-AWEZNQCLSA-N 0 2 307.394 0.233 10 0 DCAELN C[C@H]1C[N@@H+](CC(=O)[N-]OCc2ccccc2)CCN1CCO ZINC000187678573 669948052 /nfs/dbraw/zinc/94/80/52/669948052.db2.gz HHUAZZJTOUSYCD-AWEZNQCLSA-N 0 2 307.394 0.233 10 0 DCAELN O=S(=O)(NCC(F)(F)F)N1CC[C@@H]2OCCC[C@H]2C1 ZINC000195425811 395826495 /nfs/dbraw/zinc/82/64/95/395826495.db2.gz FKSVNFGARRMEJK-IUCAKERBSA-N 0 2 302.318 0.884 10 0 DCAELN COCC(=O)N1CCN(C(=O)c2c(O)cc(F)cc2F)CC1 ZINC000127524381 395915804 /nfs/dbraw/zinc/91/58/04/395915804.db2.gz WLBWZRMXZIBWFN-UHFFFAOYSA-N 0 2 314.288 0.601 10 0 DCAELN C[C@@H](Nc1nc(N2CCCC2)[nH+]c(N2CCCC2)n1)C(=O)[O-] ZINC000071405158 396113348 /nfs/dbraw/zinc/11/33/48/396113348.db2.gz ZVKYCXIUVDEVMO-SNVBAGLBSA-N 0 2 306.370 0.957 10 0 DCAELN CN(C)c1[nH+]cccc1O[C@@H]1CCN(C(=O)NCCC(=O)[O-])C1 ZINC000263386990 396215393 /nfs/dbraw/zinc/21/53/93/396215393.db2.gz PVTAAMAUAWOKSF-LLVKDONJSA-N 0 2 322.365 0.785 10 0 DCAELN Cn1ncc2c1[nH]cc(C(=O)N[C@@H]1C[C@H]3OCCC[C@H]13)c2=O ZINC000189330295 396394169 /nfs/dbraw/zinc/39/41/69/396394169.db2.gz YMVNOKKARJDBKR-GGZOMVNGSA-N 0 2 302.334 0.971 10 0 DCAELN CCN1CCCN(C(=O)c2c[nH]c3c(cnn3C)c2=O)CC1=O ZINC000188091724 396379274 /nfs/dbraw/zinc/37/92/74/396379274.db2.gz YQGOWQRKAYZAOI-UHFFFAOYSA-N 0 2 317.349 0.368 10 0 DCAELN CC(C)[N@@H+]1CCO[C@H](CN2CC[NH+](CCn3cccn3)CC2)C1 ZINC000105846052 158131465 /nfs/dbraw/zinc/13/14/65/158131465.db2.gz ODYKOHAOSFRJBT-QGZVFWFLSA-N 0 2 321.469 0.610 10 0 DCAELN CCN1CN(C(=O)C2=NN(c3ccccc3)CC2=O)CC1=O ZINC000190542048 158561244 /nfs/dbraw/zinc/56/12/44/158561244.db2.gz UYEWOJONGGDSGZ-UHFFFAOYSA-N 0 2 300.318 0.840 10 0 DCAELN C[C@@H]1C[C@H]1N1C[C@@H](NS(=O)(=O)CC(F)(F)F)CC1=O ZINC000408318668 160083971 /nfs/dbraw/zinc/08/39/71/160083971.db2.gz ZZOBMYNZUGYLRG-GJMOJQLCSA-N 0 2 300.302 0.477 10 0 DCAELN CC(=O)c1cn(CC(=O)N=c2nc(C3(C)CC3)[nH]s2)nn1 ZINC000529701674 417488643 /nfs/dbraw/zinc/48/86/43/417488643.db2.gz QKFLKKHJEUVIEU-UHFFFAOYSA-N 0 2 306.351 0.444 10 0 DCAELN O=c1nc(CN2CCN3CCOC[C@H]3C2)[nH]c2ccsc21 ZINC000363798237 262131565 /nfs/dbraw/zinc/13/15/65/262131565.db2.gz WUHCBPTTWONEJS-SNVBAGLBSA-N 0 2 306.391 0.913 10 0 DCAELN COC(=O)c1ccc(S(=O)(=O)Nc2ncn(C)n2)c(C)c1 ZINC000451025229 271888299 /nfs/dbraw/zinc/88/82/99/271888299.db2.gz BHHZQFKNQVWCMH-UHFFFAOYSA-N 0 2 310.335 0.711 10 0 DCAELN COC[C@H]1C[N@H+](Cc2cc(=O)n3[n-]ccc3n2)CC(C)(C)O1 ZINC000343343321 293234352 /nfs/dbraw/zinc/23/43/52/293234352.db2.gz XUFOARPLYQYACO-GFCCVEGCSA-N 0 2 306.366 0.648 10 0 DCAELN COC[C@H]1C[N@@H+](Cc2cc(=O)n3[n-]ccc3n2)CC(C)(C)O1 ZINC000343343321 293234356 /nfs/dbraw/zinc/23/43/56/293234356.db2.gz XUFOARPLYQYACO-GFCCVEGCSA-N 0 2 306.366 0.648 10 0 DCAELN O=C1C[C@@H](NS(=O)(=O)CC(F)(F)F)[C@H]2CCCCN12 ZINC000407974487 304644539 /nfs/dbraw/zinc/64/45/39/304644539.db2.gz BMIUVGSRINMTGI-HTQZYQBOSA-N 0 2 300.302 0.622 10 0 DCAELN C[C@]1(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)CCCNC1=O ZINC000329082099 300748621 /nfs/dbraw/zinc/74/86/21/300748621.db2.gz SDOHVHZXKGWWKF-OTYXRUKQSA-N 0 2 307.354 0.973 10 0 DCAELN O=S(=O)(CC(F)(F)F)N[C@@H]1CCO[C@]2(CCOC2)C1 ZINC000408315506 304732727 /nfs/dbraw/zinc/73/27/27/304732727.db2.gz IHTARTQONQPNPN-RKDXNWHRSA-N 0 2 303.302 0.806 10 0 DCAELN Cc1ccccc1S(O)=CC(=O)N1CCC[C@@H](C(N)=O)C1 ZINC000157089649 525451558 /nfs/dbraw/zinc/45/15/58/525451558.db2.gz RQNZPVYWLHHMFD-XUSGNXJCSA-N 0 2 308.403 0.827 10 0 DCAELN O=C(NCCNC(=O)c1c(O)cc(F)cc1F)c1ccn[nH]1 ZINC000180934684 545902551 /nfs/dbraw/zinc/90/25/51/545902551.db2.gz NMDAYSQBWZAECM-UHFFFAOYSA-N 0 2 310.260 0.553 10 0 DCAELN NS(=O)(=O)c1cc(Br)cc2c(=O)cc(O)[nH]c21 ZINC000088613858 185259918 /nfs/dbraw/zinc/25/99/18/185259918.db2.gz IFKHELPAGJPQOQ-UHFFFAOYSA-N 0 2 319.136 0.644 10 0 DCAELN Cc1ccc(S(=O)(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])s1 ZINC000021505783 182275696 /nfs/dbraw/zinc/27/56/96/182275696.db2.gz KRRLRUAGGXQEFV-SECBINFHSA-N 0 2 315.376 0.754 10 0 DCAELN Cc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c[nH+]2)C(=O)[O-])s1 ZINC000021505783 182275698 /nfs/dbraw/zinc/27/56/98/182275698.db2.gz KRRLRUAGGXQEFV-SECBINFHSA-N 0 2 315.376 0.754 10 0 DCAELN O=C([O-])[C@@H]1CC(=O)N([C@H](C[NH+]2CCOCC2)c2ccccc2)C1 ZINC000011850224 395686840 /nfs/dbraw/zinc/68/68/40/395686840.db2.gz MHYYYHBRGFEJBB-HUUCEWRRSA-N 0 2 318.373 0.993 10 0 DCAELN [NH3+][C@@H](Cc1ccccc1)C(=O)N1CC[C@H]([NH+]2CCOCC2)C1 ZINC000238076435 395920427 /nfs/dbraw/zinc/92/04/27/395920427.db2.gz CYZMQJNORNKENJ-HOTGVXAUSA-N 0 2 303.406 0.490 10 0 DCAELN CC1(CNS(=O)(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)CCC1 ZINC000176739869 396159953 /nfs/dbraw/zinc/15/99/53/396159953.db2.gz GQJRVGSIELHPAN-UHFFFAOYSA-N 0 2 324.362 0.080 10 0 DCAELN O=C([O-])[C@H]1CC[C@@H](C(=O)N2CCOCC(F)(F)C2)[N@@H+]1C1CC1 ZINC000630668340 397075972 /nfs/dbraw/zinc/07/59/72/397075972.db2.gz DULHDDYLXGNGJW-WDEREUQCSA-N 0 2 318.320 0.561 10 0 DCAELN O=C([O-])[C@H]1CC[C@@H](C(=O)N2CCOCC(F)(F)C2)[N@H+]1C1CC1 ZINC000630668340 397075978 /nfs/dbraw/zinc/07/59/78/397075978.db2.gz DULHDDYLXGNGJW-WDEREUQCSA-N 0 2 318.320 0.561 10 0 DCAELN O=S(=O)(CC(F)(F)F)NC[C@@H]1CN(C2CC2)CCO1 ZINC000408310676 160082441 /nfs/dbraw/zinc/08/24/41/160082441.db2.gz TYJPROYJISXTFI-SECBINFHSA-N 0 2 302.318 0.331 10 0 DCAELN Cn1ncc2c1[nH]cc(C(=O)N[C@@H]1CCc3ncnn3C1)c2=O ZINC000119247838 415739367 /nfs/dbraw/zinc/73/93/67/415739367.db2.gz YHKAVCGPYNEASQ-MRVPVSSYSA-N 0 2 313.321 0.010 10 0 DCAELN O=C(N[C@@H]1CCC(=O)NC1=O)c1cc(F)cc(Cl)c1O ZINC000161596447 416013226 /nfs/dbraw/zinc/01/32/26/416013226.db2.gz CNCDJZVWGRSGBC-MRVPVSSYSA-N 0 2 300.673 0.720 10 0 DCAELN CNC(=O)c1cc(S(=O)(=O)Nc2cc(C)ccn2)cn1C ZINC000357096967 416034428 /nfs/dbraw/zinc/03/44/28/416034428.db2.gz ZXUZJISDSGPNSK-UHFFFAOYSA-N 0 2 308.363 0.889 10 0 DCAELN C[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000179498275 416189121 /nfs/dbraw/zinc/18/91/21/416189121.db2.gz NQVVPYQZKMHIBI-WDEREUQCSA-N 0 2 315.377 0.983 10 0 DCAELN C[C@H]1C[N@H+]2CCC[C@@H]2CN1C(=O)c1c[nH]c2c(cnn2C)c1=O ZINC000179498275 416189125 /nfs/dbraw/zinc/18/91/25/416189125.db2.gz NQVVPYQZKMHIBI-WDEREUQCSA-N 0 2 315.377 0.983 10 0 DCAELN CC(C)(C)c1nnsc1C(=O)NCCCc1nc(=O)[nH][nH]1 ZINC000191957885 416293094 /nfs/dbraw/zinc/29/30/94/416293094.db2.gz JSFJZMRPJVONIU-UHFFFAOYSA-N 0 2 310.383 0.610 10 0 DCAELN C[C@H]1C[N@@H+]2CCCC[C@H]2CN1CCS(=O)(=O)CC(=O)[O-] ZINC000261754348 300311147 /nfs/dbraw/zinc/31/11/47/300311147.db2.gz NEPXLFIXMRYILJ-RYUDHWBXSA-N 0 2 304.412 0.044 10 0 DCAELN C[C@H]1C[N@H+]2CCCC[C@H]2CN1CCS(=O)(=O)CC(=O)[O-] ZINC000261754348 300311150 /nfs/dbraw/zinc/31/11/50/300311150.db2.gz NEPXLFIXMRYILJ-RYUDHWBXSA-N 0 2 304.412 0.044 10 0 DCAELN C[C@H]1CN2CCCC[C@H]2C[N@@H+]1CCS(=O)(=O)CC(=O)[O-] ZINC000261754348 300311153 /nfs/dbraw/zinc/31/11/53/300311153.db2.gz NEPXLFIXMRYILJ-RYUDHWBXSA-N 0 2 304.412 0.044 10 0 DCAELN C[C@H]1CN2CCCC[C@H]2C[N@H+]1CCS(=O)(=O)CC(=O)[O-] ZINC000261754348 300311157 /nfs/dbraw/zinc/31/11/57/300311157.db2.gz NEPXLFIXMRYILJ-RYUDHWBXSA-N 0 2 304.412 0.044 10 0 DCAELN CC(=O)NC1CN(C(=O)C2=NN(c3ccccc3)CC2=O)C1 ZINC000191496318 519649310 /nfs/dbraw/zinc/64/93/10/519649310.db2.gz MAXXALPZQNRJPO-UHFFFAOYSA-N 0 2 300.318 0.538 10 0 DCAELN Cc1ccc(S(O)=CC(=O)N2CCC[C@@H](C(N)=O)C2)cc1 ZINC000156990896 526092265 /nfs/dbraw/zinc/09/22/65/526092265.db2.gz KEFZWLLIRIBDAM-GTJPDFRWSA-N 0 2 308.403 0.827 10 0 DCAELN CC(C)N1C(=O)C[C@@H](NC(=O)c2c(O)cc(F)cc2F)C1=O ZINC000177570928 545891183 /nfs/dbraw/zinc/89/11/83/545891183.db2.gz YQBYUXBLFKPQQZ-SECBINFHSA-N 0 2 312.272 0.936 10 0 DCAELN CC[C@@H](C)C(=O)N1CSC[C@H]1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000332948633 546066693 /nfs/dbraw/zinc/06/66/93/546066693.db2.gz CJGGZLZIQYUOHW-SFYZADRCSA-N 0 2 313.383 0.074 10 0 DCAELN C[N@@H+]1CCC[C@H](NS(=O)(=O)c2cc(C(=O)[O-])cs2)C1 ZINC000040673347 657756663 /nfs/dbraw/zinc/75/66/63/657756663.db2.gz CICQREWWYMSQAR-VIFPVBQESA-N 0 2 304.393 0.819 10 0 DCAELN C[N@H+]1CCC[C@H](NS(=O)(=O)c2cc(C(=O)[O-])cs2)C1 ZINC000040673347 657756671 /nfs/dbraw/zinc/75/66/71/657756671.db2.gz CICQREWWYMSQAR-VIFPVBQESA-N 0 2 304.393 0.819 10 0 DCAELN N=C1NC(=O)[C@@H](CC(=O)N[C@@H]2CCN(CC(F)(F)F)C2)S1 ZINC000742598798 667794332 /nfs/dbraw/zinc/79/43/32/667794332.db2.gz PAAHCPPONGVTCN-RNFRBKRXSA-N 0 2 324.328 0.296 10 0 DCAELN C[C@H](Oc1cccc(C=O)c1)C(=O)NC[C@@H]1C[N@H+](C)CCO1 ZINC000109264575 158136790 /nfs/dbraw/zinc/13/67/90/158136790.db2.gz VGAQXMLOCTWEKF-SWLSCSKDSA-N 0 2 306.362 0.713 10 0 DCAELN Cc1ccc2c(=O)c(C(=O)N3CCO[C@@H](CO)C3)c[nH]c2n1 ZINC000408371610 160094038 /nfs/dbraw/zinc/09/40/38/160094038.db2.gz ZOOHIHCHZVTYIG-SNVBAGLBSA-N 0 2 303.318 0.477 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)N1CCO[C@H]([C@H](C)O)C1)c2=O ZINC000408465216 160114469 /nfs/dbraw/zinc/11/44/69/160114469.db2.gz GVBZWUSQSVJKQX-GWCFXTLKSA-N 0 2 317.345 0.866 10 0 DCAELN COc1cccc([C@H]2C[C@H]2C(=O)NCCCc2n[nH]c(=O)[nH]2)c1 ZINC000080974820 415478768 /nfs/dbraw/zinc/47/87/68/415478768.db2.gz PJNYNPDQEFWBDI-CHWSQXEVSA-N 0 2 316.361 0.959 10 0 DCAELN CO[C@@H](C)c1nsc(NCCC(=O)N2CCOCC2)n1 ZINC000380046689 417084830 /nfs/dbraw/zinc/08/48/30/417084830.db2.gz BCRMHCFHBFXCEC-VIFPVBQESA-N 0 2 300.384 0.328 10 0 DCAELN NC(=O)COc1cccc2c1CCCN2Cc1n[nH]c(=O)[nH]1 ZINC000451664298 417380631 /nfs/dbraw/zinc/38/06/31/417380631.db2.gz OITABCSGCZLMQL-UHFFFAOYSA-N 0 2 303.322 0.327 10 0 DCAELN Cc1noc(C)c1CNC(=O)[C@@H]1CC[C@@H](C(=O)[O-])[N@@H+]1C1CC1 ZINC000663223939 418002786 /nfs/dbraw/zinc/00/27/86/418002786.db2.gz SQJNWWVAWPESLM-STQMWFEESA-N 0 2 307.350 0.988 10 0 DCAELN Cc1noc(C)c1CNC(=O)[C@@H]1CC[C@@H](C(=O)[O-])[N@H+]1C1CC1 ZINC000663223939 418002789 /nfs/dbraw/zinc/00/27/89/418002789.db2.gz SQJNWWVAWPESLM-STQMWFEESA-N 0 2 307.350 0.988 10 0 DCAELN CN1CC[C@H](C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)CC1=O ZINC000555556725 288355046 /nfs/dbraw/zinc/35/50/46/288355046.db2.gz KRXBLIBMXQHEHP-UWVGGRQHSA-N 0 2 307.354 0.085 10 0 DCAELN Cc1ccc(S(O)=CC(=O)N2CCC[C@H](C(N)=O)C2)cc1 ZINC000156990652 526092217 /nfs/dbraw/zinc/09/22/17/526092217.db2.gz KEFZWLLIRIBDAM-QKVFXAPYSA-N 0 2 308.403 0.827 10 0 DCAELN Nc1cc(Br)ccc1C(=O)NCc1n[nH]c(=O)[nH]1 ZINC000347440296 1158871056 /nfs/dbraw/zinc/87/10/56/1158871056.db2.gz ZJOKUODFRRJCJR-UHFFFAOYSA-N 0 2 312.127 0.785 10 0 DCAELN O=C([O-])c1cc(S(=O)(=O)NCC[NH+]2CCC2)ccc1F ZINC000697377021 976841779 /nfs/dbraw/zinc/84/17/79/976841779.db2.gz WBBVELYKOFUFQG-UHFFFAOYSA-N 0 2 302.327 0.508 10 0 DCAELN C[C@@H]1OCCC[C@@H]1C(=O)Nc1nnc(NS(C)(=O)=O)s1 ZINC000276785088 130546198 /nfs/dbraw/zinc/54/61/98/130546198.db2.gz IHSRUIZWUFTSTQ-BQBZGAKWSA-N 0 2 320.396 0.663 10 0 DCAELN CO[C@H]1C[C@@H](CN(C)c2cc(N3CCOCC3)[nH+]cn2)[N@@H+](C)C1 ZINC000284497887 131086769 /nfs/dbraw/zinc/08/67/69/131086769.db2.gz HZKDOKBCPQVKQQ-KBPBESRZSA-N 0 2 321.425 0.469 10 0 DCAELN O=C(NC[C@@H]1CCCS1(=O)=O)c1c(O)cc(F)cc1F ZINC000151066948 545813182 /nfs/dbraw/zinc/81/31/82/545813182.db2.gz XVDLZBDWFUHABI-QMMMGPOBSA-N 0 2 305.302 0.977 10 0 DCAELN CN(CC(F)(F)F)C(=O)N1Cc2[nH]c[nH+]c2C[C@H]1C(=O)[O-] ZINC000092779070 395733194 /nfs/dbraw/zinc/73/31/94/395733194.db2.gz NLWVDLQWQBLECF-QMMMGPOBSA-N 0 2 306.244 0.835 10 0 DCAELN CN(CC(F)(F)F)C(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-] ZINC000092779070 395733196 /nfs/dbraw/zinc/73/31/96/395733196.db2.gz NLWVDLQWQBLECF-QMMMGPOBSA-N 0 2 306.244 0.835 10 0 DCAELN O=S(=O)(NCC(F)(F)F)NC[C@@]1(O)CCc2ccccc21 ZINC000195432890 395827123 /nfs/dbraw/zinc/82/71/23/395827123.db2.gz MNUMFRFVXATQCS-NSHDSACASA-N 0 2 324.324 0.807 10 0 DCAELN Cn1ncc2c1[nH]cc(C(=O)N[C@@H]1C[C@H]3OCCC[C@@H]13)c2=O ZINC000249256822 396004737 /nfs/dbraw/zinc/00/47/37/396004737.db2.gz YMVNOKKARJDBKR-XXILOJSOSA-N 0 2 302.334 0.971 10 0 DCAELN COC(=O)Cc1ccc(S(=O)(=O)Nc2cnn(C)c2)cc1 ZINC000070303031 396101261 /nfs/dbraw/zinc/10/12/61/396101261.db2.gz KBWMWRAWLJYLCI-UHFFFAOYSA-N 0 2 309.347 0.936 10 0 DCAELN C[N@@H+]1CCO[C@@H](CNC(=O)c2nn(-c3ccccc3)cc2[O-])C1 ZINC000175795570 396142541 /nfs/dbraw/zinc/14/25/41/396142541.db2.gz SJWFTBZNRHZEAM-ZDUSSCGKSA-N 0 2 316.361 0.638 10 0 DCAELN C[N@H+]1CCO[C@@H](CNC(=O)c2nn(-c3ccccc3)cc2[O-])C1 ZINC000175795570 396142545 /nfs/dbraw/zinc/14/25/45/396142545.db2.gz SJWFTBZNRHZEAM-ZDUSSCGKSA-N 0 2 316.361 0.638 10 0 DCAELN O=C(NC[C@H]1CCCC[C@H]1O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000077157800 396213913 /nfs/dbraw/zinc/21/39/13/396213913.db2.gz MPJMKISPTAWTFC-LDYMZIIASA-N 0 2 318.333 0.305 10 0 DCAELN O=C([O-])[C@@H]1CC[C@@H](C(=O)N2CCOCC(F)(F)C2)[N@@H+]1C1CC1 ZINC000630668338 397076068 /nfs/dbraw/zinc/07/60/68/397076068.db2.gz DULHDDYLXGNGJW-QWRGUYRKSA-N 0 2 318.320 0.561 10 0 DCAELN O=C([O-])[C@@H]1CC[C@@H](C(=O)N2CCOCC(F)(F)C2)[N@H+]1C1CC1 ZINC000630668338 397076071 /nfs/dbraw/zinc/07/60/71/397076071.db2.gz DULHDDYLXGNGJW-QWRGUYRKSA-N 0 2 318.320 0.561 10 0 DCAELN CN(CC1CC1)C(=O)C[NH+]1CCN([C@H]2CCC[N@@H+](C)C2)CC1 ZINC000604388766 397638588 /nfs/dbraw/zinc/63/85/88/397638588.db2.gz JSBBKPKDFVJJGY-INIZCTEOSA-N 0 2 308.470 0.567 10 0 DCAELN CC1(C)COCCN1CCNS(=O)(=O)CC(F)(F)F ZINC000408310071 160082619 /nfs/dbraw/zinc/08/26/19/160082619.db2.gz PRJISAGBWUDFCK-UHFFFAOYSA-N 0 2 304.334 0.579 10 0 DCAELN C[C@H](CNC(=O)N(C)[C@@H]1CC[N@@H+](C)C[C@H]1C)[NH+]1CCOCC1 ZINC000246366102 287082167 /nfs/dbraw/zinc/08/21/67/287082167.db2.gz QMDYEBGMOFNZCC-RBSFLKMASA-N 0 2 312.458 0.689 10 0 DCAELN CC(C)CCS(=O)(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-] ZINC000092778449 415542337 /nfs/dbraw/zinc/54/23/37/415542337.db2.gz OCGIAAMLFOKIJP-NSHDSACASA-N 0 2 301.368 0.597 10 0 DCAELN CC(C)CCS(=O)(=O)N1Cc2[nH]c[nH+]c2C[C@H]1C(=O)[O-] ZINC000092778449 415542343 /nfs/dbraw/zinc/54/23/43/415542343.db2.gz OCGIAAMLFOKIJP-NSHDSACASA-N 0 2 301.368 0.597 10 0 DCAELN C[C@H](O)[C@@H]1CCN(c2cc(N3CC[NH+](C4CC4)CC3)ncn2)C1 ZINC000334027153 415789521 /nfs/dbraw/zinc/78/95/21/415789521.db2.gz HXOPNKFHMMBTEC-UONOGXRCSA-N 0 2 317.437 0.968 10 0 DCAELN O=C(NCc1n[nH]c(=O)[nH]1)Nc1ccc(N2CCC2=O)cc1 ZINC000439972570 287391933 /nfs/dbraw/zinc/39/19/33/287391933.db2.gz KORDPFNDHDEVAR-UHFFFAOYSA-N 0 2 302.294 0.569 10 0 DCAELN NC(=O)c1csc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)c1 ZINC000555557350 288355462 /nfs/dbraw/zinc/35/54/62/288355462.db2.gz UTJZHOHFGIBHQP-ZETCQYMHSA-N 0 2 321.362 0.691 10 0 DCAELN COCCN(CC(=O)N(C)C)C(=O)c1c(O)cc(F)cc1F ZINC000162400004 545869176 /nfs/dbraw/zinc/86/91/76/545869176.db2.gz RYOMVPQNYHLXJH-UHFFFAOYSA-N 0 2 316.304 0.847 10 0 DCAELN O=C([O-])c1ccc(S(=O)(=O)N=S2(=O)CC[NH2+]CC2)cc1 ZINC000725261136 548748999 /nfs/dbraw/zinc/74/89/99/548748999.db2.gz OXXMRDSNRMTPTJ-UHFFFAOYSA-N 0 2 318.376 0.145 10 0 DCAELN CN(C)C(=O)[C@H]1CCC[N@@H+]1CCC[NH+]1CCC[C@H]1C(=O)N(C)C ZINC000157377806 291228332 /nfs/dbraw/zinc/22/83/32/291228332.db2.gz HYWMOMGXWNGUJP-GASCZTMLSA-N 0 2 324.469 0.482 10 0 DCAELN CCC1(NS(=O)(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)CCC1 ZINC000176731800 396160125 /nfs/dbraw/zinc/16/01/25/396160125.db2.gz DAVNSGMOKLUOSG-UHFFFAOYSA-N 0 2 324.362 0.222 10 0 DCAELN COc1ccc(S(=O)(=O)NC(=O)[C@@H]2CCCOCC2)cn1 ZINC000408477429 160116964 /nfs/dbraw/zinc/11/69/64/160116964.db2.gz APOINZUMYCVBBB-SNVBAGLBSA-N 0 2 314.363 0.712 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)NCCNC(=O)C1CC1)c2=O ZINC000192663959 287059406 /nfs/dbraw/zinc/05/94/06/287059406.db2.gz MBDMQBYQYSDMME-UHFFFAOYSA-N 0 2 314.345 0.900 10 0 DCAELN COCCC[N@H+](C)CCNC(=O)NCc1ccc[nH+]c1N(C)C ZINC000175079835 416095929 /nfs/dbraw/zinc/09/59/29/416095929.db2.gz FFPZAYYOYDEWLC-UHFFFAOYSA-N 0 2 323.441 0.915 10 0 DCAELN c1cnc(NCCN=c2[nH]nc(C3CCOCC3)s2)cn1 ZINC000338657490 416122895 /nfs/dbraw/zinc/12/28/95/416122895.db2.gz PJSJPBSFOYPNSA-UHFFFAOYSA-N 0 2 306.395 0.590 10 0 DCAELN CCc1ncc(NS(=O)(=O)c2cccc(C(N)=O)c2)cn1 ZINC000179016008 416181539 /nfs/dbraw/zinc/18/15/39/416181539.db2.gz SPDWOHGOIICHPW-UHFFFAOYSA-N 0 2 306.347 0.939 10 0 DCAELN Cn1nccc1N1CCC[C@@H](Nc2nnc(C(F)F)o2)C1=O ZINC000330349473 416200661 /nfs/dbraw/zinc/20/06/61/416200661.db2.gz JXOSXBLYQLYDRV-SSDOTTSWSA-N 0 2 312.280 1.348 10 0 DCAELN C[C@@H]1CN(C(=O)c2c[nH+]ccc2N(C)C)C[C@H]1[NH+]1CCOCC1 ZINC000183591250 416247596 /nfs/dbraw/zinc/24/75/96/416247596.db2.gz KAMNJGQZHQHJQQ-CZUORRHYSA-N 0 2 318.421 0.940 10 0 DCAELN CC(=O)c1c[nH]ccc1=NS(=O)(=O)c1cnc2n1CCC2 ZINC000414452087 417279728 /nfs/dbraw/zinc/27/97/28/417279728.db2.gz KCKFPUZLDPPUPR-UHFFFAOYSA-N 0 2 306.347 0.650 10 0 DCAELN CC(=O)c1cnccc1NS(=O)(=O)c1cnc2n1CCC2 ZINC000414452087 417279736 /nfs/dbraw/zinc/27/97/36/417279736.db2.gz KCKFPUZLDPPUPR-UHFFFAOYSA-N 0 2 306.347 0.650 10 0 DCAELN Cc1noc(C)c1CNC(=O)[C@H]1CC[C@H](C(=O)[O-])[N@@H+]1C1CC1 ZINC000663223936 418002576 /nfs/dbraw/zinc/00/25/76/418002576.db2.gz SQJNWWVAWPESLM-CHWSQXEVSA-N 0 2 307.350 0.988 10 0 DCAELN Cc1noc(C)c1CNC(=O)[C@H]1CC[C@H](C(=O)[O-])[N@H+]1C1CC1 ZINC000663223936 418002580 /nfs/dbraw/zinc/00/25/80/418002580.db2.gz SQJNWWVAWPESLM-CHWSQXEVSA-N 0 2 307.350 0.988 10 0 DCAELN COc1ccncc1CNC(=O)[C@@H]1CC[C@@H](C(=O)[O-])[N@@H+]1C1CC1 ZINC000663226698 418002631 /nfs/dbraw/zinc/00/26/31/418002631.db2.gz KOGZSSXGSLWKHA-STQMWFEESA-N 0 2 319.361 0.786 10 0 DCAELN COc1ccncc1CNC(=O)[C@@H]1CC[C@@H](C(=O)[O-])[N@H+]1C1CC1 ZINC000663226698 418002635 /nfs/dbraw/zinc/00/26/35/418002635.db2.gz KOGZSSXGSLWKHA-STQMWFEESA-N 0 2 319.361 0.786 10 0 DCAELN C[C@H]1CCN(C(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)C[C@@H]1O ZINC000408094929 299964505 /nfs/dbraw/zinc/96/45/05/299964505.db2.gz JVXINWJEUPLMHL-XVKPBYJWSA-N 0 2 304.306 0.279 10 0 DCAELN COCC(=O)NC1CN(C(=O)c2c(O)cc(F)cc2F)C1 ZINC000186308843 545913339 /nfs/dbraw/zinc/91/33/39/545913339.db2.gz HTJDNMIYXHMDLM-UHFFFAOYSA-N 0 2 300.261 0.257 10 0 DCAELN O=C([O-])C[N@@H+]1CCN(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000072429692 191162709 /nfs/dbraw/zinc/16/27/09/191162709.db2.gz CYRSUCZZUIDZON-KGLIPLIRSA-N 0 2 324.402 0.054 10 0 DCAELN O=C([O-])C[N@H+]1CCN(Cc2ccccc2)[C@@H]2CS(=O)(=O)C[C@@H]21 ZINC000072429692 191162712 /nfs/dbraw/zinc/16/27/12/191162712.db2.gz CYRSUCZZUIDZON-KGLIPLIRSA-N 0 2 324.402 0.054 10 0 DCAELN C[NH+](CCNC(=O)NC[C@@H]1C[N@@H+](C)CCO1)Cc1ccccc1 ZINC000104791541 194040329 /nfs/dbraw/zinc/04/03/29/194040329.db2.gz XQWKJTCXVIMHDK-MRXNPFEDSA-N 0 2 320.437 0.748 10 0 DCAELN CCOC(=O)c1ccc(CS(=O)(=O)c2nc(N)n[nH]2)cc1 ZINC000008015918 395683782 /nfs/dbraw/zinc/68/37/82/395683782.db2.gz ACDLJFROJCHFHQ-UHFFFAOYSA-N 0 2 310.335 0.538 10 0 DCAELN C[C@H]1OCCC[C@H]1C(=O)Nc1nnc(NS(C)(=O)=O)s1 ZINC000276785093 396028378 /nfs/dbraw/zinc/02/83/78/396028378.db2.gz IHSRUIZWUFTSTQ-RNFRBKRXSA-N 0 2 320.396 0.663 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)N1CC(=O)N[C@H](C)C1)c2=O ZINC000408462470 292304152 /nfs/dbraw/zinc/30/41/52/292304152.db2.gz DFCOUIBWKYJNRH-SECBINFHSA-N 0 2 300.318 0.604 10 0 DCAELN Cn1cc[nH+]c1CC1CC[NH+](Cc2nc(N)nc(N)n2)CC1 ZINC000105875863 158131240 /nfs/dbraw/zinc/13/12/40/158131240.db2.gz XFDPRLYLRNAPEC-UHFFFAOYSA-N 0 2 302.386 0.224 10 0 DCAELN O=C([O-])[C@H](NC(=O)c1ccc2[nH+]ccn2c1)[C@H]1CCCOC1 ZINC000262832735 158843596 /nfs/dbraw/zinc/84/35/96/158843596.db2.gz REWZRUCRPHBBOH-WCQYABFASA-N 0 2 303.318 0.944 10 0 DCAELN C[C@]1(NC(=O)c2c(O)cc(F)cc2F)CCS(=O)(=O)C1 ZINC000049450366 415309877 /nfs/dbraw/zinc/30/98/77/415309877.db2.gz RFCOWMUNRNRIJT-LBPRGKRZSA-N 0 2 305.302 0.977 10 0 DCAELN O=C(NCCOCC1CCC1)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000516826244 416746391 /nfs/dbraw/zinc/74/63/91/416746391.db2.gz JJIWVBCCIFDSLK-UHFFFAOYSA-N 0 2 318.333 0.983 10 0 DCAELN O=c1nc2[nH]cc(S(=O)(=O)N3CCC34CCC4)cc-2c(=O)[nH]1 ZINC000408416796 304782067 /nfs/dbraw/zinc/78/20/67/304782067.db2.gz WHGYEHLUVVFZSF-UHFFFAOYSA-N 0 2 322.346 0.753 10 0 DCAELN CCCN(CCC)S(=O)(=O)N[C@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000037420125 337363784 /nfs/dbraw/zinc/36/37/84/337363784.db2.gz OXOGHZGSPDEBPB-LLVKDONJSA-N 0 2 318.399 0.362 10 0 DCAELN CCCN(CCC)S(=O)(=O)N[C@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000037420125 337363785 /nfs/dbraw/zinc/36/37/85/337363785.db2.gz OXOGHZGSPDEBPB-LLVKDONJSA-N 0 2 318.399 0.362 10 0 DCAELN CC1(C)[C@@H]2OCCC[C@@H]2[C@@]1([NH3+])C(=O)N1CCn2cc[nH+]c2C1 ZINC000262429702 396139210 /nfs/dbraw/zinc/13/92/10/396139210.db2.gz FSLMVJTZNJKWQQ-NORZTCDRSA-N 0 2 304.394 0.758 10 0 DCAELN C[C@]1(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)CCCNC1=O ZINC000329082101 159059272 /nfs/dbraw/zinc/05/92/72/159059272.db2.gz SDOHVHZXKGWWKF-XPTSAGLGSA-N 0 2 307.354 0.973 10 0 DCAELN COCc1nnc([C@@H]2CCCCN2S(=O)(=O)N(C)C)[nH]1 ZINC000408203635 160059198 /nfs/dbraw/zinc/05/91/98/160059198.db2.gz DTCSKCFLYFNUAZ-VIFPVBQESA-N 0 2 303.388 0.285 10 0 DCAELN Cc1nn(C)c(C)c1C[NH+]1CCN(C(=O)[C@@]2(F)CC[NH2+]C2)CC1 ZINC000178887677 416175889 /nfs/dbraw/zinc/17/58/89/416175889.db2.gz GYOKDULOMWRTTN-MRXNPFEDSA-N 0 2 323.416 0.383 10 0 DCAELN Cc1nsc(NCc2ccc([C@@]3(C)NC(=O)NC3=O)cc2)n1 ZINC000360988369 416417860 /nfs/dbraw/zinc/41/78/60/416417860.db2.gz YOAXSIORPQPDMM-CQSZACIVSA-N 0 2 317.374 0.935 10 0 DCAELN Cc1nc(=NCc2ccc([C@@]3(C)NC(=O)NC3=O)cc2)s[nH]1 ZINC000360988369 416417862 /nfs/dbraw/zinc/41/78/62/416417862.db2.gz YOAXSIORPQPDMM-CQSZACIVSA-N 0 2 317.374 0.935 10 0 DCAELN CC(=O)N[C@@H](C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1)C(C)C ZINC000552016572 288259231 /nfs/dbraw/zinc/25/92/31/288259231.db2.gz STHCPFXJSDEUNT-LLVKDONJSA-N 0 2 309.370 0.377 10 0 DCAELN NC(=O)c1ccc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)cc1 ZINC000555556412 288355195 /nfs/dbraw/zinc/35/51/95/288355195.db2.gz QZLBCJMSTCLDLS-NSHDSACASA-N 0 2 315.333 0.629 10 0 DCAELN CCc1nc2n(n1)C[C@H](NC(=O)c1cccc3[nH]nnc31)CC2 ZINC000187995618 333008848 /nfs/dbraw/zinc/00/88/48/333008848.db2.gz HNFBEBPBFWMITA-SECBINFHSA-N 0 2 311.349 0.857 10 0 DCAELN O=S(=O)(NCC(F)(F)F)N1CCO[C@@H]([C@H]2CCCO2)C1 ZINC000195358511 395825628 /nfs/dbraw/zinc/82/56/28/395825628.db2.gz XQKGWOQAVVSVLW-RKDXNWHRSA-N 0 2 318.317 0.263 10 0 DCAELN COc1n[nH]c(NC(=O)[C@@H](NC(=O)C(F)(F)F)C(C)C)n1 ZINC000194443336 395797461 /nfs/dbraw/zinc/79/74/61/395797461.db2.gz KUVMSVKJRREGMR-YFKPBYRVSA-N 0 2 309.248 0.455 10 0 DCAELN C[C@H]1CS(=O)(=O)CCN1C(=O)c1c(O)cc(F)cc1F ZINC000172408619 396131258 /nfs/dbraw/zinc/13/12/58/396131258.db2.gz AYIXKSUDVZDBMA-ZETCQYMHSA-N 0 2 305.302 0.930 10 0 DCAELN NC(=O)COCCNC(=O)c1ccc(Cl)c(Cl)c1O ZINC000178564798 396199090 /nfs/dbraw/zinc/19/90/90/396199090.db2.gz LGBKOLSLXBKKRR-UHFFFAOYSA-N 0 2 307.133 0.931 10 0 DCAELN CC[N@@H+]1CCc2nc([N-]S(=O)(=O)CCOC)sc2C1 ZINC000110122620 158138393 /nfs/dbraw/zinc/13/83/93/158138393.db2.gz NQDGVZMRTRMQCC-UHFFFAOYSA-N 0 2 305.425 0.909 10 0 DCAELN CC[N@H+]1CCc2nc([N-]S(=O)(=O)CCOC)sc2C1 ZINC000110122620 158138396 /nfs/dbraw/zinc/13/83/96/158138396.db2.gz NQDGVZMRTRMQCC-UHFFFAOYSA-N 0 2 305.425 0.909 10 0 DCAELN Cc1ccc(NS(=O)(=O)c2cn[nH]c2)cc1S(C)(=O)=O ZINC000134629999 287017550 /nfs/dbraw/zinc/01/75/50/287017550.db2.gz MPLUKKSVMPVYKM-UHFFFAOYSA-N 0 2 315.376 0.922 10 0 DCAELN CO[C@@H]1CN(C(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)CC[C@@H]1C ZINC000188046439 416262505 /nfs/dbraw/zinc/26/25/05/416262505.db2.gz NNTVFRLVUKVSPF-GZMMTYOYSA-N 0 2 318.333 0.108 10 0 DCAELN C[C@H](NC(=O)c1ccccc1)C(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC000359525363 416349461 /nfs/dbraw/zinc/34/94/61/416349461.db2.gz RABPXTPZWAKFMX-JTQLQIEISA-N 0 2 317.349 0.378 10 0 DCAELN COc1ccncc1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])[N@@H+]1C1CC1 ZINC000663226693 418002142 /nfs/dbraw/zinc/00/21/42/418002142.db2.gz KOGZSSXGSLWKHA-OLZOCXBDSA-N 0 2 319.361 0.786 10 0 DCAELN COc1ccncc1CNC(=O)[C@H]1CC[C@@H](C(=O)[O-])[N@H+]1C1CC1 ZINC000663226693 418002145 /nfs/dbraw/zinc/00/21/45/418002145.db2.gz KOGZSSXGSLWKHA-OLZOCXBDSA-N 0 2 319.361 0.786 10 0 DCAELN O=C(c1cc(F)c(F)c(O)c1F)N1CCN2CCOC[C@@H]2C1 ZINC000363862454 262134969 /nfs/dbraw/zinc/13/49/69/262134969.db2.gz JBZABAASSSGOFS-QMMMGPOBSA-N 0 2 316.279 0.966 10 0 DCAELN CN(CCNC(=O)[C@@H]1[C@@H]2CCCO[C@H]12)C(=O)[C@@H]1[C@@H]2CCCO[C@H]12 ZINC000333505748 289671699 /nfs/dbraw/zinc/67/16/99/289671699.db2.gz WVVCLAVTNVFJRK-SAAWNECCSA-N 0 2 322.405 0.411 10 0 DCAELN Cc1cc(N2CCC[C@@H](NC(=O)C(F)(F)F)C2=O)n(C)n1 ZINC000174985311 301335345 /nfs/dbraw/zinc/33/53/45/301335345.db2.gz WHVUDZFBXFWQJG-MRVPVSSYSA-N 0 2 304.272 0.902 10 0 DCAELN O=C(NC[C@@H]1C[NH+]2CCN1CC2)c1ccc2[n-]c(=S)oc2c1 ZINC000178973488 303796902 /nfs/dbraw/zinc/79/69/02/303796902.db2.gz CUQLBNQKOHGOJP-LLVKDONJSA-N 0 2 318.402 0.846 10 0 DCAELN O=C(CNC(=O)c1c(O)cc(F)cc1F)N1CCOCC1 ZINC000181051281 545902363 /nfs/dbraw/zinc/90/23/63/545902363.db2.gz PXRQTZBMEISLEQ-UHFFFAOYSA-N 0 2 300.261 0.259 10 0 DCAELN Cc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH+]c[nH]2)C(=O)[O-])s1 ZINC000021505781 182276154 /nfs/dbraw/zinc/27/61/54/182276154.db2.gz KRRLRUAGGXQEFV-VIFPVBQESA-N 0 2 315.376 0.754 10 0 DCAELN Cc1ccc(S(=O)(=O)N[C@@H](Cc2c[nH]c[nH+]2)C(=O)[O-])s1 ZINC000021505781 182276155 /nfs/dbraw/zinc/27/61/55/182276155.db2.gz KRRLRUAGGXQEFV-VIFPVBQESA-N 0 2 315.376 0.754 10 0 DCAELN CS(=O)(=O)N[C@H]1CCN(C(=O)c2c(O)cc(F)cc2F)C1 ZINC000116982120 395850754 /nfs/dbraw/zinc/85/07/54/395850754.db2.gz IYQYDDXIFSLIHT-QMMMGPOBSA-N 0 2 320.317 0.434 10 0 DCAELN O=C([C@@H]1CCCc2[nH]ncc21)N1CCC[C@@H](c2nc(=O)[nH][nH]2)C1 ZINC000283158719 396313104 /nfs/dbraw/zinc/31/31/04/396313104.db2.gz GFSGZRDCFJVVHO-NXEZZACHSA-N 0 2 316.365 0.647 10 0 DCAELN O=C(CNC(=O)c1cc(F)c(O)c(Cl)c1)N1CCOCC1 ZINC000184527627 396298067 /nfs/dbraw/zinc/29/80/67/396298067.db2.gz ZXAGGYPBIDNIAX-UHFFFAOYSA-N 0 2 316.716 0.773 10 0 DCAELN COc1ccc2c(c1)CCN2C(=O)CSc1n[nH]c(=O)[nH]1 ZINC000187042914 396362455 /nfs/dbraw/zinc/36/24/55/396362455.db2.gz ABGXVRVMESJABJ-UHFFFAOYSA-N 0 2 306.347 0.788 10 0 DCAELN C[C@H](OC[C@H]1CCCO1)C(=O)N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1 ZINC000569083788 417211392 /nfs/dbraw/zinc/21/13/92/417211392.db2.gz WUDBHLIZWODDNK-QJPTWQEYSA-N 0 2 324.381 0.800 10 0 DCAELN CC(=O)N(C)c1ccccc1NS(=O)(=O)c1cnnn1C ZINC000629290715 417771440 /nfs/dbraw/zinc/77/14/40/417771440.db2.gz VUFLBJIXXOCGLL-UHFFFAOYSA-N 0 2 309.351 0.599 10 0 DCAELN Cc1nc(CN(C)C(=O)c2ccc(-c3nc(=O)o[nH]3)cc2)no1 ZINC000358505361 261674573 /nfs/dbraw/zinc/67/45/73/261674573.db2.gz FLGJSGWJKJDWCV-UHFFFAOYSA-N 0 2 315.289 0.994 10 0 DCAELN C[C@H]1CN(Cc2nc(=O)c3sccc3[nH]2)CCS1(=O)=O ZINC000155452305 300273045 /nfs/dbraw/zinc/27/30/45/300273045.db2.gz XFWJVZXOONHOSO-QMMMGPOBSA-N 0 2 313.404 0.604 10 0 DCAELN CC(C)[C@@H](Nc1cc(N2CCN(C)C(=O)C2)nc[nH+]1)C(=O)[O-] ZINC000263441997 1185178572 /nfs/dbraw/zinc/17/85/72/1185178572.db2.gz XJBFKVDYGWAIHV-CYBMUJFWSA-N 0 2 307.354 0.276 10 0 DCAELN CC(C)[C@@H](Nc1cc(N2CCN(C)C(=O)C2)[nH+]cn1)C(=O)[O-] ZINC000263441997 1185178576 /nfs/dbraw/zinc/17/85/76/1185178576.db2.gz XJBFKVDYGWAIHV-CYBMUJFWSA-N 0 2 307.354 0.276 10 0 DCAELN CC1(O)CN(S(=O)(=O)c2c(Cl)nc3ccccn32)C1 ZINC000281092411 216073798 /nfs/dbraw/zinc/07/37/98/216073798.db2.gz DGLFFDUQLPBBRM-UHFFFAOYSA-N 0 2 301.755 0.743 10 0 DCAELN O=C([O-])Cc1ccc(S(=O)(=O)NCCn2cc[nH+]c2)s1 ZINC000041063981 183161091 /nfs/dbraw/zinc/16/10/91/183161091.db2.gz ZUYSIQRDJCEXIC-UHFFFAOYSA-N 0 2 315.376 0.550 10 0 DCAELN Cc1nnc2n1C[C@H](C(=O)[O-])[N@H+](CCN(C)c1ccccc1)C2 ZINC000263571957 396220877 /nfs/dbraw/zinc/22/08/77/396220877.db2.gz KEWJMJAFRVMPAS-CQSZACIVSA-N 0 2 315.377 0.992 10 0 DCAELN Cc1nnc2n1C[C@H](C(=O)[O-])[N@@H+](CCN(C)c1ccccc1)C2 ZINC000263571957 396220878 /nfs/dbraw/zinc/22/08/78/396220878.db2.gz KEWJMJAFRVMPAS-CQSZACIVSA-N 0 2 315.377 0.992 10 0 DCAELN CC[C@H]1CCN1S(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000292004547 396524598 /nfs/dbraw/zinc/52/45/98/396524598.db2.gz VFOZUCBKYXAKOX-ZETCQYMHSA-N 0 2 310.335 0.609 10 0 DCAELN CCNC(=O)C1CN(C(=O)C2=NN(c3ccccc3)CC2=O)C1 ZINC000126203148 158263316 /nfs/dbraw/zinc/26/33/16/158263316.db2.gz HSHAOJQBXFJOAW-UHFFFAOYSA-N 0 2 314.345 0.786 10 0 DCAELN Cc1ccc(S(=O)(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)o1 ZINC000407991235 160005762 /nfs/dbraw/zinc/00/57/62/160005762.db2.gz UCKBIEXGCJCPKH-VIFPVBQESA-N 0 2 312.351 0.980 10 0 DCAELN COCc1nnc([C@@H]2CCCCN2S(=O)(=O)NC(C)C)[nH]1 ZINC000408207463 160059796 /nfs/dbraw/zinc/05/97/96/160059796.db2.gz SDXJGICWUJWDOT-JTQLQIEISA-N 0 2 317.415 0.721 10 0 DCAELN COC1(C)CN(C(=O)[C@@H]2CC[C@H](C(=O)N3CC(C)(OC)C3)C2)C1 ZINC000334034497 415789835 /nfs/dbraw/zinc/78/98/35/415789835.db2.gz MVZJZXKFCSECFZ-BETUJISGSA-N 0 2 324.421 0.897 10 0 DCAELN CC(=O)N1CCC[C@@H](C(=O)N2CC[C@@H](N3CCOCC3)[C@H]2C)C1 ZINC000329604338 416180774 /nfs/dbraw/zinc/18/07/74/416180774.db2.gz YWBAJPPUCDWOJL-FVQBIDKESA-N 0 2 323.437 0.567 10 0 DCAELN NC(=O)c1cccc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)c1 ZINC000550157434 288211999 /nfs/dbraw/zinc/21/19/99/288211999.db2.gz BRJDKGWOAYTYGX-LLVKDONJSA-N 0 2 315.333 0.629 10 0 DCAELN Cc1ccccc1S(O)=CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000157089368 525450302 /nfs/dbraw/zinc/45/03/02/525450302.db2.gz RQNZPVYWLHHMFD-LAJNKCICSA-N 0 2 308.403 0.827 10 0 DCAELN Cc1ccc(S(O)=CC(=O)N2CCC[C@@H](C(N)=O)C2)cc1 ZINC000156990745 526090448 /nfs/dbraw/zinc/09/04/48/526090448.db2.gz KEFZWLLIRIBDAM-XUSGNXJCSA-N 0 2 308.403 0.827 10 0 DCAELN CC(=O)N1CCC[C@H]1C(=O)Nc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000299658339 526595855 /nfs/dbraw/zinc/59/58/55/526595855.db2.gz OPCNAHSXTUJQKL-LBPRGKRZSA-N 0 2 316.317 0.979 10 0 DCAELN CC[C@@H]1C[C@@H](C(=O)[O-])[C@H](C(=O)N=S2(=O)CC[NH2+]CC2)C1 ZINC000712148265 548749156 /nfs/dbraw/zinc/74/91/56/548749156.db2.gz OGMVZSSPPZJCSX-HBNTYKKESA-N 0 2 302.396 0.721 10 0 DCAELN Cc1nc(N2CCN(C(=O)[C@@H]3[C@H](C(=O)[O-])C3(C)C)CC2)cc[nH+]1 ZINC000263544464 1185179289 /nfs/dbraw/zinc/17/92/89/1185179289.db2.gz GARAVOWJAFJLHD-QWHCGFSZSA-N 0 2 318.377 0.790 10 0 DCAELN C[C@@H](NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)C1CCCC1 ZINC000172135933 296108576 /nfs/dbraw/zinc/10/85/76/296108576.db2.gz QHOCLTNTURJJIV-MRVPVSSYSA-N 0 2 302.334 0.920 10 0 DCAELN CS(=O)(=O)CCS(=O)(=O)Nc1n[nH]c2ccccc21 ZINC000063143566 184273789 /nfs/dbraw/zinc/27/37/89/184273789.db2.gz OWOLIJQMDSOUFB-UHFFFAOYSA-N 0 2 303.365 0.349 10 0 DCAELN Cc1nnc2n1C[C@@H](C(=O)[O-])[N@H+](CCN(C)c1ccccc1)C2 ZINC000263571956 396220550 /nfs/dbraw/zinc/22/05/50/396220550.db2.gz KEWJMJAFRVMPAS-AWEZNQCLSA-N 0 2 315.377 0.992 10 0 DCAELN Cc1nnc2n1C[C@@H](C(=O)[O-])[N@@H+](CCN(C)c1ccccc1)C2 ZINC000263571956 396220554 /nfs/dbraw/zinc/22/05/54/396220554.db2.gz KEWJMJAFRVMPAS-AWEZNQCLSA-N 0 2 315.377 0.992 10 0 DCAELN COCCNC(=O)CNC(=O)c1cc(F)c(O)c(Cl)c1 ZINC000184397798 396294109 /nfs/dbraw/zinc/29/41/09/396294109.db2.gz OCWNRLLCQGNJEZ-UHFFFAOYSA-N 0 2 304.705 0.677 10 0 DCAELN COCCNC(=O)[C@@H]1CC[C@@H](C(=O)[O-])[N@@H+]1Cc1ccccc1 ZINC000630649318 397070089 /nfs/dbraw/zinc/07/00/89/397070089.db2.gz IQJIQPPURJDYEH-KBPBESRZSA-N 0 2 306.362 0.867 10 0 DCAELN COCCNC(=O)[C@@H]1CC[C@@H](C(=O)[O-])[N@H+]1Cc1ccccc1 ZINC000630649318 397070091 /nfs/dbraw/zinc/07/00/91/397070091.db2.gz IQJIQPPURJDYEH-KBPBESRZSA-N 0 2 306.362 0.867 10 0 DCAELN CC(C)C[C@H](CNC(=O)NCC[NH+]1CCOCC1)C(=O)[O-] ZINC000094704952 158122942 /nfs/dbraw/zinc/12/29/42/158122942.db2.gz XNQDMSGDTQHYSQ-GFCCVEGCSA-N 0 2 301.387 0.365 10 0 DCAELN Cn1ncc2c1[nH]cc(C(=O)N[C@H]1CCCn3ncnc31)c2=O ZINC000119327915 158185531 /nfs/dbraw/zinc/18/55/31/158185531.db2.gz YLZKBSBPQVLXGS-JTQLQIEISA-N 0 2 313.321 0.530 10 0 DCAELN O=C1CC[C@H](NS(=O)(=O)CC(F)(F)F)[C@@H](C2CC2)N1 ZINC000408017447 160012539 /nfs/dbraw/zinc/01/25/39/160012539.db2.gz RZFRSELMPAEUKD-IONNQARKSA-N 0 2 300.302 0.525 10 0 DCAELN C[C@]1(C(=O)NS(=O)(=O)c2ccsc2)CCC(=O)NC1 ZINC000408476483 160116280 /nfs/dbraw/zinc/11/62/80/160116280.db2.gz AKCLBTCLVRNNSA-NSHDSACASA-N 0 2 302.377 0.469 10 0 DCAELN CCOc1c(F)cccc1C(=O)NCCCc1n[nH]c(=O)[nH]1 ZINC000176272479 416124515 /nfs/dbraw/zinc/12/45/15/416124515.db2.gz OKAWRIVREQROGA-UHFFFAOYSA-N 0 2 308.313 0.998 10 0 DCAELN CN(C)c1[nH+]cccc1O[C@@H]1CCN(C(=O)CCC(=O)[O-])C1 ZINC000263435681 416338199 /nfs/dbraw/zinc/33/81/99/416338199.db2.gz OLVGIEHEHPVWQF-LLVKDONJSA-N 0 2 307.350 0.992 10 0 DCAELN COC[C@H](C)n1ccc(=NC(=O)N=c2ncn(C(C)(C)C)[nH]2)[nH]1 ZINC000525843220 417155683 /nfs/dbraw/zinc/15/56/83/417155683.db2.gz MSRQDPRXBQZSLW-JTQLQIEISA-N 0 2 321.385 0.925 10 0 DCAELN C[C@@H](CNC(=O)c1cc(F)c(F)c(O)c1F)S(N)(=O)=O ZINC000398453377 337311388 /nfs/dbraw/zinc/31/13/88/337311388.db2.gz GBVAZMRMLPOXMR-BYPYZUCNSA-N 0 2 312.269 0.216 10 0 DCAELN O=C(c1c[nH]c2nc(=O)[nH]c(=O)c-2c1)N1CC2(C1)CCCOC2 ZINC000329429838 546048688 /nfs/dbraw/zinc/04/86/88/546048688.db2.gz HBXXSCCMCYNPLU-UHFFFAOYSA-N 0 2 316.317 0.689 10 0 DCAELN O=C(C1=NN(c2ccccc2)CC1=O)N1CCOC[C@@H]1CO ZINC000912414984 664168920 /nfs/dbraw/zinc/16/89/20/664168920.db2.gz ALGIXXFFOZLPAY-LBPRGKRZSA-N 0 2 303.318 0.411 10 0 DCAELN CNC(=O)COc1cccc(CC(=O)N[C@@H]2CCCOC2)c1 ZINC000178546810 198886309 /nfs/dbraw/zinc/88/63/09/198886309.db2.gz UNCFJQYJKIBZCH-CYBMUJFWSA-N 0 2 306.362 0.649 10 0 DCAELN O=C([O-])[C@H](Cc1ccccc1)NC(=O)OCC[NH+]1CCOCC1 ZINC000034352258 395718090 /nfs/dbraw/zinc/71/80/90/395718090.db2.gz TUNFZKNDKIHAQW-AWEZNQCLSA-N 0 2 322.361 0.741 10 0 DCAELN CCCCN(C)S(=O)(=O)N1Cc2[nH+]c[nH]c2C[C@H]1C(=O)[O-] ZINC000252588280 396023237 /nfs/dbraw/zinc/02/32/37/396023237.db2.gz AWQYXJOWDYCZBE-NSHDSACASA-N 0 2 316.383 0.198 10 0 DCAELN CCCCN(C)S(=O)(=O)N1Cc2[nH]c[nH+]c2C[C@H]1C(=O)[O-] ZINC000252588280 396023238 /nfs/dbraw/zinc/02/32/38/396023238.db2.gz AWQYXJOWDYCZBE-NSHDSACASA-N 0 2 316.383 0.198 10 0 DCAELN C[C@H](Nc1nc(N2CCCC2)[nH+]c(N2CCCC2)n1)C(=O)[O-] ZINC000071405157 396113890 /nfs/dbraw/zinc/11/38/90/396113890.db2.gz ZVKYCXIUVDEVMO-JTQLQIEISA-N 0 2 306.370 0.957 10 0 DCAELN Cn1cnnc1[C@@H]1CCCN1S(=O)(=O)NCC(F)(F)F ZINC000192027291 396428792 /nfs/dbraw/zinc/42/87/92/396428792.db2.gz ZYPMJTJJLCOYTR-ZETCQYMHSA-N 0 2 313.305 0.349 10 0 DCAELN O=C(CSc1n[nH]c(=O)[nH]1)N1CCO[C@]2(CCCOC2)C1 ZINC000329198478 159072318 /nfs/dbraw/zinc/07/23/18/159072318.db2.gz WQQNXIQKURKLTE-GFCCVEGCSA-N 0 2 314.367 0.010 10 0 DCAELN COCC[N@H+](C)CCNC(=O)N1CCC[C@@H]1Cn1cc[nH+]c1 ZINC000177486468 416145481 /nfs/dbraw/zinc/14/54/81/416145481.db2.gz FHTSVNWKQQFNLT-CQSZACIVSA-N 0 2 309.414 0.635 10 0 DCAELN CN(CC(=O)N1CCOCC1)C(=O)c1c(O)cc(F)cc1F ZINC000195289898 416325789 /nfs/dbraw/zinc/32/57/89/416325789.db2.gz HLVXRDYHLSTPFB-UHFFFAOYSA-N 0 2 314.288 0.601 10 0 DCAELN Cn1c2ccc(C(=O)[O-])cc2[nH+]c1N1CC[NH2+][C@H](C(=O)[O-])C1 ZINC000071751998 302900995 /nfs/dbraw/zinc/90/09/95/302900995.db2.gz CYBSNTKWABIWPU-JTQLQIEISA-N 0 2 304.306 0.134 10 0 DCAELN Nc1cc2c(cc1NS(=O)(=O)c1cn[nH]c1)NC(=O)CO2 ZINC000037744408 805414468 /nfs/dbraw/zinc/41/44/68/805414468.db2.gz CZIMZTTXTJYHAC-UHFFFAOYSA-N 0 2 309.307 0.124 10 0 DCAELN Cc1ncc(S(=O)(=O)N[C@H](Cc2c[nH+]c[nH]2)C(=O)[O-])s1 ZINC000230012492 395877415 /nfs/dbraw/zinc/87/74/15/395877415.db2.gz WVDUEJZQFDPQPE-MRVPVSSYSA-N 0 2 316.364 0.149 10 0 DCAELN CCOC(=O)c1cnc(N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)cn1 ZINC000561346813 396639903 /nfs/dbraw/zinc/63/99/03/396639903.db2.gz SRVGJEPFWIXHHF-VIFPVBQESA-N 0 2 318.337 0.861 10 0 DCAELN CC(=O)N1CCCC[C@H]1C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1 ZINC000578870463 397495451 /nfs/dbraw/zinc/49/54/51/397495451.db2.gz AUSLLAHKOZUQBF-LBPRGKRZSA-N 0 2 321.381 0.617 10 0 DCAELN COC(=O)c1ccc(CCC(=O)NC[C@@H]2C[N@H+](C)CCO2)cc1 ZINC000109264612 158136336 /nfs/dbraw/zinc/13/63/36/158136336.db2.gz MHVCOCAJZIKUQP-OAHLLOKOSA-N 0 2 320.389 0.853 10 0 DCAELN CC(C)CN(CC[NH+](C)C)C(=O)NC[C@H]1C[N@H+](C)CCO1 ZINC000105282320 415631756 /nfs/dbraw/zinc/63/17/56/415631756.db2.gz HXPXFFFVYRECIW-AWEZNQCLSA-N 0 2 300.447 0.546 10 0 DCAELN CC[C@@H](C(=O)NC[C@H]1CCCN1c1cc(NC)[nH+]cn1)[NH+](C)C ZINC000164436494 416017506 /nfs/dbraw/zinc/01/75/06/416017506.db2.gz GLFQSSBQZQHRDR-OLZOCXBDSA-N 0 2 320.441 0.944 10 0 DCAELN Cc1cn2cc(C(=O)NCCCc3n[nH]c(=O)[nH]3)sc2n1 ZINC000440266928 287396298 /nfs/dbraw/zinc/39/62/98/287396298.db2.gz KSAYKJCXXJFOEO-UHFFFAOYSA-N 0 2 306.351 0.891 10 0 DCAELN Cc1c(C(=O)Nc2nnc(NS(C)(=O)=O)s2)ccn1C ZINC000195136476 545933026 /nfs/dbraw/zinc/93/30/26/545933026.db2.gz UPBLKUIHFMTXOA-UHFFFAOYSA-N 0 2 315.380 0.809 10 0 DCAELN CO[C@@H](C(=O)[O-])C(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000713259508 941007498 /nfs/dbraw/zinc/00/74/98/941007498.db2.gz LDCLWJDPYWNBIF-ZIAGYGMSSA-N 0 2 322.361 0.103 10 0 DCAELN CO[C@@H](C(=O)[O-])C(=O)NC[C@@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000713259508 941007500 /nfs/dbraw/zinc/00/75/00/941007500.db2.gz LDCLWJDPYWNBIF-ZIAGYGMSSA-N 0 2 322.361 0.103 10 0 DCAELN CNc1cc(N2CCC[C@H]2CNC(=O)C[N@@H+](C)C(C)C)[nH+]cn1 ZINC000173416827 198212319 /nfs/dbraw/zinc/21/23/19/198212319.db2.gz JDXIZQWKQLKADR-ZDUSSCGKSA-N 0 2 320.441 0.944 10 0 DCAELN CC[N@H+]1CCC[C@H]1CN(C)C(=O)NC[C@H](C)[NH+]1CCOCC1 ZINC000245412529 395928248 /nfs/dbraw/zinc/92/82/48/395928248.db2.gz AARUQTCDOWLKIP-GJZGRUSLSA-N 0 2 312.458 0.833 10 0 DCAELN O=C(NC[C@@H]1CCCC[C@@H]1O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000077157792 396214162 /nfs/dbraw/zinc/21/41/62/396214162.db2.gz MPJMKISPTAWTFC-KWQFWETISA-N 0 2 318.333 0.305 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)N1CCCN(C)C(=O)C1)c2=O ZINC000190604423 396409007 /nfs/dbraw/zinc/40/90/07/396409007.db2.gz HEJUUKAMUANOCW-UHFFFAOYSA-N 0 2 314.345 0.948 10 0 DCAELN O=C1C[C@@H](NS(=O)(=O)CC(F)(F)F)[C@@H]2CCCCN12 ZINC000407974493 397342740 /nfs/dbraw/zinc/34/27/40/397342740.db2.gz BMIUVGSRINMTGI-SFYZADRCSA-N 0 2 300.302 0.622 10 0 DCAELN O=C1CCCN1C[C@H](O)C[N@@H+]1CC[C@H](Oc2cc[nH+]cc2)C1 ZINC000328652047 159018004 /nfs/dbraw/zinc/01/80/04/159018004.db2.gz JVYNRMHHNGDRLA-HIFRSBDPSA-N 0 2 305.378 0.518 10 0 DCAELN C[C@@H]1[C@H](C(=O)Nc2nnc(NS(C)(=O)=O)s2)C1(F)F ZINC000408232088 160064423 /nfs/dbraw/zinc/06/44/23/160064423.db2.gz RGOHAMDAHROFOT-QWWZWVQMSA-N 0 2 312.323 0.749 10 0 DCAELN CCNC(=O)N1CC[C@@H](NS(=O)(=O)CC(F)(F)F)C1 ZINC000408316084 160083132 /nfs/dbraw/zinc/08/31/32/160083132.db2.gz NTRLXEDSVSTNPM-SSDOTTSWSA-N 0 2 303.306 0.272 10 0 DCAELN O=C(C1=NN(c2ccccc2)CC1=O)N1CCNC(=O)CC1 ZINC000175986679 416118427 /nfs/dbraw/zinc/11/84/27/416118427.db2.gz NBVBEAPMAWLPBQ-UHFFFAOYSA-N 0 2 300.318 0.540 10 0 DCAELN COC(=O)[C@H](N1CCC[C@@H](c2n[nH]c(=O)[nH]2)C1)C1(OC)CCC1 ZINC000459494319 416547345 /nfs/dbraw/zinc/54/73/45/416547345.db2.gz AMQADBHFSRVKJW-MNOVXSKESA-N 0 2 324.381 0.800 10 0 DCAELN CC(=O)N[C@H](C(=O)N1CCC(c2n[nH]c(=O)[nH]2)CC1)C(C)C ZINC000552016573 288259290 /nfs/dbraw/zinc/25/92/90/288259290.db2.gz STHCPFXJSDEUNT-NSHDSACASA-N 0 2 309.370 0.377 10 0 DCAELN N=C1NC(=O)[C@@H](CC(=O)N2CCC(c3ncc[nH]3)CC2)S1 ZINC000742598427 667794757 /nfs/dbraw/zinc/79/47/57/667794757.db2.gz AVFDDTDAEPNFFP-SECBINFHSA-N 0 2 307.379 0.672 10 0 DCAELN O=C(N[C@H]1CCc2ncnn2C1)C1=NN(c2ccccc2)CC1=O ZINC000173549085 303985805 /nfs/dbraw/zinc/98/58/05/303985805.db2.gz GZQSYJOEGSQDPY-NSHDSACASA-N 0 2 324.344 0.914 10 0 DCAELN CN(C)C(=O)[C@H]1CCC[NH+]1CCC[N@H+]1CCC[C@@H]1C(=O)N(C)C ZINC000157377960 291228214 /nfs/dbraw/zinc/22/82/14/291228214.db2.gz HYWMOMGXWNGUJP-HUUCEWRRSA-N 0 2 324.469 0.482 10 0 DCAELN O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)c1ccccc1 ZINC000092778475 304151102 /nfs/dbraw/zinc/15/11/02/304151102.db2.gz YROJNHUTBRFRBA-LBPRGKRZSA-N 0 2 307.331 0.610 10 0 DCAELN O=C([O-])[C@@H]1Cc2[nH+]c[nH]c2CN1S(=O)(=O)c1ccccc1 ZINC000092778475 304151103 /nfs/dbraw/zinc/15/11/03/304151103.db2.gz YROJNHUTBRFRBA-LBPRGKRZSA-N 0 2 307.331 0.610 10 0 DCAELN Cn1cc(CNS(=O)(=O)c2c(F)cccc2[N+](=O)[O-])nn1 ZINC000389951604 397298285 /nfs/dbraw/zinc/29/82/85/397298285.db2.gz SHOWGQICRCUTSQ-UHFFFAOYSA-N 0 2 315.286 0.341 10 0 DCAELN CC(C)C[C@@H](CNC(=O)NCC[NH+]1CCOCC1)C(=O)[O-] ZINC000094704951 158122702 /nfs/dbraw/zinc/12/27/02/158122702.db2.gz XNQDMSGDTQHYSQ-LBPRGKRZSA-N 0 2 301.387 0.365 10 0 DCAELN NC(=O)c1cccc(S(=O)(=O)Nc2nc3ccccn3n2)c1 ZINC000130686697 158295842 /nfs/dbraw/zinc/29/58/42/158295842.db2.gz PKZDVANAAKDKGH-UHFFFAOYSA-N 0 2 317.330 0.629 10 0 DCAELN Cc1cc(C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)nc(C)n1 ZINC000329083653 159060457 /nfs/dbraw/zinc/06/04/57/159060457.db2.gz SUYCQDUVLIHVDL-JTQLQIEISA-N 0 2 302.338 0.937 10 0 DCAELN CCN(C)S(=O)(=O)N1CCCC[C@@H]1c1nnc(COC)[nH]1 ZINC000408203932 160059231 /nfs/dbraw/zinc/05/92/31/160059231.db2.gz FRKLXJMUWGCRCS-SNVBAGLBSA-N 0 2 317.415 0.675 10 0 DCAELN Cc1nc(S(=O)(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)c[nH]1 ZINC000438717797 287375361 /nfs/dbraw/zinc/37/53/61/287375361.db2.gz OSLMICIJMALYOZ-UHFFFAOYSA-N 0 2 322.346 0.874 10 0 DCAELN C[N@H+]1CC[C@@H]2OCCN(C(=O)[C@@H]3CCCc4[nH+]c[nH]c43)[C@@H]2C1 ZINC000551987766 288255601 /nfs/dbraw/zinc/25/56/01/288255601.db2.gz CTCDEYFLEFBEDL-BNOWGMLFSA-N 0 2 304.394 0.761 10 0 DCAELN CCOC(=O)C1(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)CC1 ZINC000555554972 288354789 /nfs/dbraw/zinc/35/47/89/288354789.db2.gz CYKBDEJCRZTJGM-SECBINFHSA-N 0 2 308.338 0.560 10 0 DCAELN C[C@@H]1C[N@H+](CC(=O)[N-]OCc2ccccc2)CCN1CCO ZINC000187678553 669948029 /nfs/dbraw/zinc/94/80/29/669948029.db2.gz HHUAZZJTOUSYCD-CQSZACIVSA-N 0 2 307.394 0.233 10 0 DCAELN C[C@@H]1C[N@@H+](CC(=O)[N-]OCc2ccccc2)CCN1CCO ZINC000187678553 669948032 /nfs/dbraw/zinc/94/80/32/669948032.db2.gz HHUAZZJTOUSYCD-CQSZACIVSA-N 0 2 307.394 0.233 10 0 DCAELN C[N@H+]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccsc1C(=O)[O-] ZINC000687215631 976138219 /nfs/dbraw/zinc/13/82/19/976138219.db2.gz YFRSYNPWQYFMCR-DTORHVGOSA-N 0 2 316.404 0.913 10 0 DCAELN C[N@@H+]1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccsc1C(=O)[O-] ZINC000687215631 976138222 /nfs/dbraw/zinc/13/82/22/976138222.db2.gz YFRSYNPWQYFMCR-DTORHVGOSA-N 0 2 316.404 0.913 10 0 DCAELN O=C(CSc1n[nH]c(=O)[nH]1)Nc1ncn(C2CCCCC2)n1 ZINC000287824949 219748555 /nfs/dbraw/zinc/74/85/55/219748555.db2.gz MPEOBWODYBFIBY-UHFFFAOYSA-N 0 2 323.382 0.926 10 0 DCAELN CC(C)(C)CCS(=O)(=O)N[C@@H](Cc1c[nH+]c[nH]1)C(=O)[O-] ZINC000230012481 395877530 /nfs/dbraw/zinc/87/75/30/395877530.db2.gz CHKJVFMRGHMPMY-JTQLQIEISA-N 0 2 303.384 0.761 10 0 DCAELN CC(C)(C)CCS(=O)(=O)N[C@@H](Cc1c[nH]c[nH+]1)C(=O)[O-] ZINC000230012481 395877531 /nfs/dbraw/zinc/87/75/31/395877531.db2.gz CHKJVFMRGHMPMY-JTQLQIEISA-N 0 2 303.384 0.761 10 0 DCAELN CCN1CN(C(=O)C2=NN(c3ccc(F)cc3)CC2=O)CC1=O ZINC000190542078 396407895 /nfs/dbraw/zinc/40/78/95/396407895.db2.gz KFHVQTVYDBMWQQ-UHFFFAOYSA-N 0 2 318.308 0.979 10 0 DCAELN O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCOCC(F)(F)C2)[N@@H+]1C1CC1 ZINC000630668335 397076283 /nfs/dbraw/zinc/07/62/83/397076283.db2.gz DULHDDYLXGNGJW-MNOVXSKESA-N 0 2 318.320 0.561 10 0 DCAELN O=C([O-])[C@@H]1CC[C@H](C(=O)N2CCOCC(F)(F)C2)[N@H+]1C1CC1 ZINC000630668335 397076288 /nfs/dbraw/zinc/07/62/88/397076288.db2.gz DULHDDYLXGNGJW-MNOVXSKESA-N 0 2 318.320 0.561 10 0 DCAELN O=C1CC[C@@H](NS(=O)(=O)CC(F)(F)F)[C@H](C2CC2)N1 ZINC000408017445 160011764 /nfs/dbraw/zinc/01/17/64/160011764.db2.gz RZFRSELMPAEUKD-APPZFPTMSA-N 0 2 300.302 0.525 10 0 DCAELN C[C@@H]1CC[C@@H](C(=O)Nc2nnc(NS(C)(=O)=O)s2)O1 ZINC000408318600 160083758 /nfs/dbraw/zinc/08/37/58/160083758.db2.gz DOGXVIQGWJYBFJ-RITPCOANSA-N 0 2 306.369 0.416 10 0 DCAELN CO[C@@H]1CN(C(=O)c2c[nH]c3nc(C)ccc3c2=O)C[C@H]1O ZINC000408467687 160114115 /nfs/dbraw/zinc/11/41/15/160114115.db2.gz OFISIUVXIVFPSR-VXGBXAGGSA-N 0 2 303.318 0.476 10 0 DCAELN CCCc1cc(NS(=O)(=O)c2cc(C(N)=O)n(C)c2)[nH]n1 ZINC000126457472 415876230 /nfs/dbraw/zinc/87/62/30/415876230.db2.gz KNNIGMKGSLQJKI-UHFFFAOYSA-N 0 2 311.367 0.600 10 0 DCAELN O=C(CCNC(=O)c1c(O)cc(F)cc1F)N1CCOCC1 ZINC000195292539 416325929 /nfs/dbraw/zinc/32/59/29/416325929.db2.gz TWEZNKSOZBNWEQ-UHFFFAOYSA-N 0 2 314.288 0.649 10 0 DCAELN O=C([O-])c1coc(S(=O)(=O)NCC[N@H+]2CC=CCC2)c1 ZINC000694174693 976676111 /nfs/dbraw/zinc/67/61/11/976676111.db2.gz PLVFHRKWISFPSS-UHFFFAOYSA-N 0 2 300.336 0.518 10 0 DCAELN O=C([O-])c1coc(S(=O)(=O)NCC[N@@H+]2CC=CCC2)c1 ZINC000694174693 976676114 /nfs/dbraw/zinc/67/61/14/976676114.db2.gz PLVFHRKWISFPSS-UHFFFAOYSA-N 0 2 300.336 0.518 10 0 DCAELN CN(CC(F)(F)F)C(=O)N1Cc2[nH]c[nH+]c2C[C@@H]1C(=O)[O-] ZINC000092779069 395733531 /nfs/dbraw/zinc/73/35/31/395733531.db2.gz NLWVDLQWQBLECF-MRVPVSSYSA-N 0 2 306.244 0.835 10 0 DCAELN CN(CC(F)(F)F)C(=O)N1Cc2[nH+]c[nH]c2C[C@@H]1C(=O)[O-] ZINC000092779069 395733533 /nfs/dbraw/zinc/73/35/33/395733533.db2.gz NLWVDLQWQBLECF-MRVPVSSYSA-N 0 2 306.244 0.835 10 0 DCAELN COC(=O)[C@@H]1CN(Cc2nc(=O)c3sccc3[nH]2)C[C@@H](C)O1 ZINC000123515922 395895258 /nfs/dbraw/zinc/89/52/58/395895258.db2.gz IGHCQICSCFHDTJ-SCZZXKLOSA-N 0 2 323.374 0.747 10 0 DCAELN Cc1n[nH]c(C)c1S(=O)(=O)Nc1cnn(-c2ncccn2)c1 ZINC000154525831 396039289 /nfs/dbraw/zinc/03/92/89/396039289.db2.gz RYQMXYFYBLQBIZ-UHFFFAOYSA-N 0 2 319.350 0.803 10 0 DCAELN C[C@H](C(F)(F)F)S(=O)(=O)NCC[N@@H+]1CCCOCC1 ZINC000189098369 396390525 /nfs/dbraw/zinc/39/05/25/396390525.db2.gz QQOMQZIMYXXURI-SECBINFHSA-N 0 2 304.334 0.579 10 0 DCAELN C[C@H](C(F)(F)F)S(=O)(=O)NCC[N@H+]1CCCOCC1 ZINC000189098369 396390527 /nfs/dbraw/zinc/39/05/27/396390527.db2.gz QQOMQZIMYXXURI-SECBINFHSA-N 0 2 304.334 0.579 10 0 DCAELN C[C@H](C(F)(F)F)S(=O)(=O)[N-]CC[N@@H+]1CCCOCC1 ZINC000189098369 396390530 /nfs/dbraw/zinc/39/05/30/396390530.db2.gz QQOMQZIMYXXURI-SECBINFHSA-N 0 2 304.334 0.579 10 0 DCAELN C[C@H](C(F)(F)F)S(=O)(=O)[N-]CC[N@H+]1CCCOCC1 ZINC000189098369 396390533 /nfs/dbraw/zinc/39/05/33/396390533.db2.gz QQOMQZIMYXXURI-SECBINFHSA-N 0 2 304.334 0.579 10 0 DCAELN CCCn1nccc1NC(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000076968960 158066835 /nfs/dbraw/zinc/06/68/35/158066835.db2.gz ZEOTUEHVTHFIPT-UHFFFAOYSA-N 0 2 314.305 0.883 10 0 DCAELN C[C@@H]1CN(C(=O)[C@H]2CCC(=O)N2)CC[N@@H+]1C1CC[NH+](C)CC1 ZINC000329079035 159059394 /nfs/dbraw/zinc/05/93/94/159059394.db2.gz BVKLZZBKUHSTQJ-TZMCWYRMSA-N 0 2 308.426 0.732 10 0 DCAELN CC(C)Cc1nsc(N[C@H]2CCCN(S(C)(=O)=O)C2)n1 ZINC000408311310 160082190 /nfs/dbraw/zinc/08/21/90/160082190.db2.gz YSKKIQVTXSMYTK-JTQLQIEISA-N 0 2 318.468 0.994 10 0 DCAELN CC(C)CCS(=O)(=O)N1Cc2[nH+]c[nH]c2C[C@@H]1C(=O)[O-] ZINC000092778448 415545435 /nfs/dbraw/zinc/54/54/35/415545435.db2.gz OCGIAAMLFOKIJP-LLVKDONJSA-N 0 2 301.368 0.597 10 0 DCAELN CC(C)CCS(=O)(=O)N1Cc2[nH]c[nH+]c2C[C@@H]1C(=O)[O-] ZINC000092778448 415545441 /nfs/dbraw/zinc/54/54/41/415545441.db2.gz OCGIAAMLFOKIJP-LLVKDONJSA-N 0 2 301.368 0.597 10 0 DCAELN CO[C@H](C)c1nsc(NCCC(=O)N2CCOCC2)n1 ZINC000380046683 417087792 /nfs/dbraw/zinc/08/77/92/417087792.db2.gz BCRMHCFHBFXCEC-SECBINFHSA-N 0 2 300.384 0.328 10 0 DCAELN C[C@H]1CCN(C(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)C[C@H]1O ZINC000408094927 299964603 /nfs/dbraw/zinc/96/46/03/299964603.db2.gz JVXINWJEUPLMHL-OIBJUYFYSA-N 0 2 304.306 0.279 10 0 DCAELN COC(=O)[C@@H]1CC(=O)N(C[N@@H+]2CCC[C@H]2Cn2ccnc2C)C1 ZINC000181383335 665567934 /nfs/dbraw/zinc/56/79/34/665567934.db2.gz GWSIHNABTMDCLU-KGLIPLIRSA-N 0 2 320.393 0.635 10 0 DCAELN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)NS(=O)(=O)c1ccc(F)cc1 ZINC000006537388 181352145 /nfs/dbraw/zinc/35/21/45/181352145.db2.gz UNXQUSWWSBJXCJ-LLVKDONJSA-N 0 2 313.310 0.523 10 0 DCAELN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)NS(=O)(=O)c1ccc(F)cc1 ZINC000006537388 181352147 /nfs/dbraw/zinc/35/21/47/181352147.db2.gz UNXQUSWWSBJXCJ-LLVKDONJSA-N 0 2 313.310 0.523 10 0 DCAELN C[C@@H](C[NH+]1CCOCC1)NC(=O)N1CCC[N@@H+](C2CC2)CC1 ZINC000194661694 395803504 /nfs/dbraw/zinc/80/35/04/395803504.db2.gz SPFHODKBWUFLCS-AWEZNQCLSA-N 0 2 310.442 0.587 10 0 DCAELN O=C(N[C@H]1COc2ccccc21)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000195017644 395813390 /nfs/dbraw/zinc/81/33/90/395813390.db2.gz XUPGDSYGZVQYPH-NSHDSACASA-N 0 2 324.296 0.475 10 0 DCAELN C[C@@H](O)CCNC(=O)NCc1nnc(COc2ccccc2)[nH]1 ZINC000185901198 396336749 /nfs/dbraw/zinc/33/67/49/396336749.db2.gz OFFPWFPDUJMENT-LLVKDONJSA-N 0 2 319.365 0.954 10 0 DCAELN Cc1ccc2c(=O)c(C(=O)N3C[C@@H](C)O[C@@H](CO)C3)c[nH]c2n1 ZINC000408283573 160075895 /nfs/dbraw/zinc/07/58/95/160075895.db2.gz MBEWZCYQSVYRFS-GHMZBOCLSA-N 0 2 317.345 0.866 10 0 DCAELN C[C@H]1CCN(S(=O)(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)[C@H]1C ZINC000253551922 287121460 /nfs/dbraw/zinc/12/14/60/287121460.db2.gz KVQCYGCICZGYON-YUMQZZPRSA-N 0 2 324.362 0.855 10 0 DCAELN Cc1cc(F)ccc1S(=O)(=O)Nc1nc2ncccn2n1 ZINC000357086169 416032048 /nfs/dbraw/zinc/03/20/48/416032048.db2.gz DEXWIMRVVYLSST-UHFFFAOYSA-N 0 2 307.310 1.373 10 0 DCAELN CS(=O)(=O)N[C@H]1CCN(C(=O)c2cc(F)c(O)c(F)c2)C1 ZINC000183636038 416248683 /nfs/dbraw/zinc/24/86/83/416248683.db2.gz LVHLLPKVTJNBFU-QMMMGPOBSA-N 0 2 320.317 0.434 10 0 DCAELN COC[C@@H](C)n1ccc(=NC(=O)N=c2ncn(C(C)(C)C)[nH]2)[nH]1 ZINC000525843221 417153124 /nfs/dbraw/zinc/15/31/24/417153124.db2.gz MSRQDPRXBQZSLW-SNVBAGLBSA-N 0 2 321.385 0.925 10 0 DCAELN C[C@H]1CN(C(=O)c2c([O-])cc(F)cc2F)CC[N@@H+]1CCO ZINC000187268573 545915398 /nfs/dbraw/zinc/91/53/98/545915398.db2.gz RZZGAMFJRXAFIJ-VIFPVBQESA-N 0 2 300.305 0.809 10 0 DCAELN C[C@H]1CN(C(=O)c2c([O-])cc(F)cc2F)CC[N@H+]1CCO ZINC000187268573 545915403 /nfs/dbraw/zinc/91/54/03/545915403.db2.gz RZZGAMFJRXAFIJ-VIFPVBQESA-N 0 2 300.305 0.809 10 0 DCAELN COC(=O)[C@@H]1C[C@H]1C(=O)Nc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000170775698 523802540 /nfs/dbraw/zinc/80/25/40/523802540.db2.gz JNFPPPDGNXYCII-NXEZZACHSA-N 0 2 303.274 0.778 10 0 DCAELN O=C(NCc1n[nH]c(=O)[nH]1)c1nscc1Br ZINC000404699437 1190209579 /nfs/dbraw/zinc/20/95/79/1190209579.db2.gz DEZFVLLDQHXUPY-UHFFFAOYSA-N 0 2 304.129 0.659 10 0 DCAELN CO[C@@H](C)Cc1nc(O)c(I)c(=O)[nH]1 ZINC000127848845 395916438 /nfs/dbraw/zinc/91/64/38/395916438.db2.gz XOQSKJHBHGSALF-BYPYZUCNSA-N 0 2 310.091 0.658 10 0 DCAELN C[C@]1(C(N)=O)CCCC[NH+]1CCC[N@@H+]1CCCC[C@]1(C)C(N)=O ZINC000248621979 395991579 /nfs/dbraw/zinc/99/15/79/395991579.db2.gz TWEFOBUGKRDDDR-IAGOWNOFSA-N 0 2 324.469 0.836 10 0 DCAELN CC(=O)NC[C@H]1CN(C(=O)c2c(O)cc(F)cc2F)CCO1 ZINC000172233358 396129271 /nfs/dbraw/zinc/12/92/71/396129271.db2.gz GPDBTIFLAIKOHQ-JTQLQIEISA-N 0 2 314.288 0.648 10 0 DCAELN C[C@@H]1[C@@H](C(=O)Nc2nnc(NS(C)(=O)=O)s2)C1(F)F ZINC000408232085 160064603 /nfs/dbraw/zinc/06/46/03/160064603.db2.gz RGOHAMDAHROFOT-DMTCNVIQSA-N 0 2 312.323 0.749 10 0 DCAELN COC(=O)[C@H]1C[C@@H]1C(=O)Nc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000170775696 416032289 /nfs/dbraw/zinc/03/22/89/416032289.db2.gz JNFPPPDGNXYCII-UWVGGRQHSA-N 0 2 303.274 0.778 10 0 DCAELN O=C(C[C@@H]1CSCC[NH2+]1)NCc1ccnc(-n2cc[nH+]c2)c1 ZINC000238058975 416329836 /nfs/dbraw/zinc/32/98/36/416329836.db2.gz WXKLQYRQNGRNLV-CYBMUJFWSA-N 0 2 317.418 0.979 10 0 DCAELN CC(C)(C)C(=O)NCCC(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000568056072 417076272 /nfs/dbraw/zinc/07/62/72/417076272.db2.gz XDACBFVDRNZHFZ-JTQLQIEISA-N 0 2 323.397 0.769 10 0 DCAELN O=C([O-])[C@@H](Cc1c[nH+]c[nH]1)N1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000002451761 304094884 /nfs/dbraw/zinc/09/48/84/304094884.db2.gz MMZUYMRACDCOMP-QRIQYOGLSA-N 0 2 301.302 0.213 10 0 DCAELN O=C([O-])[C@@H](Cc1c[nH]c[nH+]1)N1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000002451761 304094886 /nfs/dbraw/zinc/09/48/86/304094886.db2.gz MMZUYMRACDCOMP-QRIQYOGLSA-N 0 2 301.302 0.213 10 0 DCAELN CO[C@H](C)c1nsc(NC2CCN(S(C)(=O)=O)CC2)n1 ZINC000400203226 533119486 /nfs/dbraw/zinc/11/94/86/533119486.db2.gz PLBISDMJVQSNNO-MRVPVSSYSA-N 0 2 320.440 0.503 10 0 DCAELN O=S(=O)(NCC(F)(F)F)N[C@@H]1Cc2ccccc2[C@H]1O ZINC000195286801 395824054 /nfs/dbraw/zinc/82/40/54/395824054.db2.gz CXTKLAQLGULVLE-NXEZZACHSA-N 0 2 310.297 0.631 10 0 DCAELN C[C@H](CNC(=O)N1CC[N@H+]2CCCC[C@@H]2C1)C[NH+]1CCOCC1 ZINC000163439509 396086535 /nfs/dbraw/zinc/08/65/35/396086535.db2.gz IKDBXZOIUCSBEE-HZPDHXFCSA-N 0 2 324.469 0.834 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)N1CC(=O)N(C)[C@@H](C)C1)c2=O ZINC000407974339 160000888 /nfs/dbraw/zinc/00/08/88/160000888.db2.gz SXUPZHUMLQRGQI-JTQLQIEISA-N 0 2 314.345 0.947 10 0 DCAELN COc1ccc(S(=O)(=O)NC(=O)[C@@H]2[C@H]3CCCO[C@H]32)cn1 ZINC000408482628 160117785 /nfs/dbraw/zinc/11/77/85/160117785.db2.gz KZQHLEUBKSMQFB-YUSALJHKSA-N 0 2 312.347 0.320 10 0 DCAELN Cn1cc[nH+]c1CC1CC[NH+](CC(=O)N2CC[NH+](C)CC2)CC1 ZINC000180480040 416196848 /nfs/dbraw/zinc/19/68/48/416196848.db2.gz ILFSMIVQXCQURO-UHFFFAOYSA-N 0 2 319.453 0.449 10 0 DCAELN CC(C)(C)OC(=O)NCCN1CCO[C@@H](c2nn[nH]n2)CC1 ZINC000616666130 417091180 /nfs/dbraw/zinc/09/11/80/417091180.db2.gz HVJRMACHCPUGCN-SNVBAGLBSA-N 0 2 312.374 0.488 10 0 DCAELN COCCN1CCN(C(=O)c2c(O)cc(F)cc2F)CC1=O ZINC000091982477 545720543 /nfs/dbraw/zinc/72/05/43/545720543.db2.gz CUFKPOUGCKACRI-UHFFFAOYSA-N 0 2 314.288 0.601 10 0 DCAELN C[C@H](O)C(=O)N1CCN(C(=O)c2c(O)cc(F)cc2F)CC1 ZINC000133134575 545796767 /nfs/dbraw/zinc/79/67/67/545796767.db2.gz SCFNJBBBHCBREZ-QMMMGPOBSA-N 0 2 314.288 0.336 10 0 DCAELN O=C(CO)NNC(=O)c1n[nH]c2ccc(Br)cc21 ZINC000182744414 665894549 /nfs/dbraw/zinc/89/45/49/665894549.db2.gz VVNNHBYPYOVXSU-UHFFFAOYSA-N 0 2 313.111 0.079 10 0 DCAELN Cc1csc([C@@H](C)NC(=O)Cn2[nH]cc3c(=O)ncnc2-3)n1 ZINC000730544510 664791481 /nfs/dbraw/zinc/79/14/81/664791481.db2.gz UWZILCSIFQRRAD-MRVPVSSYSA-N 0 2 318.362 0.714 10 0 DCAELN O=C([O-])[C@@H]1Cc2[nH]c[nH+]c2CN1S(=O)(=O)c1ccsc1 ZINC000285259009 304151032 /nfs/dbraw/zinc/15/10/32/304151032.db2.gz VEMPFLOFSQJMAJ-JTQLQIEISA-N 0 2 313.360 0.671 10 0 DCAELN O=C([O-])[C@@H]1Cc2[nH+]c[nH]c2CN1S(=O)(=O)c1ccsc1 ZINC000285259009 304151034 /nfs/dbraw/zinc/15/10/34/304151034.db2.gz VEMPFLOFSQJMAJ-JTQLQIEISA-N 0 2 313.360 0.671 10 0 DCAELN CC(O)CN1CCN(C(=O)C2CC3CCCC(C2)C3=O)CC1 ZINC000186829412 533672258 /nfs/dbraw/zinc/67/22/58/533672258.db2.gz VGZNOCIYUUBSRC-JKXDFHQYSA-N 0 2 308.422 0.907 10 0 DCAELN O=C(NCCN1CCCS1(=O)=O)c1c(O)cc(F)cc1F ZINC000061637442 395969632 /nfs/dbraw/zinc/96/96/32/395969632.db2.gz HYAHUQSANBCGGB-UHFFFAOYSA-N 0 2 320.317 0.436 10 0 DCAELN COC(=O)c1ncsc1S(=O)(=O)N[C@H](C)C(F)F ZINC000389704096 397297029 /nfs/dbraw/zinc/29/70/29/397297029.db2.gz WEANFCNBUVIZHA-SCSAIBSYSA-N 0 2 300.308 0.862 10 0 DCAELN COc1cc2c(cc1OC)CCN(C(=O)c1nc(=O)[nH][nH]1)CC2 ZINC000247968685 287095619 /nfs/dbraw/zinc/09/56/19/287095619.db2.gz TYWNJLKRCMPTKA-UHFFFAOYSA-N 0 2 318.333 0.356 10 0 DCAELN CC1(C)CCCN1S(=O)(=O)c1c[nH]c2nc(=O)[nH]c(=O)c-2c1 ZINC000083990678 415492856 /nfs/dbraw/zinc/49/28/56/415492856.db2.gz UJAIDDVAOUVQFL-UHFFFAOYSA-N 0 2 324.362 0.587 10 0 DCAELN COC(=O)[C@H]1C[C@H]1C(=O)Nc1ccc(-c2nc(=O)o[nH]2)cc1 ZINC000170775700 416032541 /nfs/dbraw/zinc/03/25/41/416032541.db2.gz JNFPPPDGNXYCII-ZJUUUORDSA-N 0 2 303.274 0.778 10 0 DCAELN C[C@H]1CN(C(=O)c2c[nH+]ccc2N(C)C)C[C@@H]1[NH+]1CCOCC1 ZINC000183591232 416247083 /nfs/dbraw/zinc/24/70/83/416247083.db2.gz KAMNJGQZHQHJQQ-BBRMVZONSA-N 0 2 318.421 0.940 10 0 DCAELN CN(C)c1ccc(C(=O)N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)cn1 ZINC000549791415 288205320 /nfs/dbraw/zinc/20/53/20/288205320.db2.gz ILCISMWYFXBESU-LLVKDONJSA-N 0 2 316.365 0.991 10 0 DCAELN O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NS(=O)(=O)c1ccsc1 ZINC000551995870 288256415 /nfs/dbraw/zinc/25/64/15/288256415.db2.gz WRFSPEIYPRVDDW-VIFPVBQESA-N 0 2 301.349 0.445 10 0 DCAELN O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NS(=O)(=O)c1ccsc1 ZINC000551995870 288256419 /nfs/dbraw/zinc/25/64/19/288256419.db2.gz WRFSPEIYPRVDDW-VIFPVBQESA-N 0 2 301.349 0.445 10 0 DCAELN CN1CC[C@@H](C(=O)N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)CC1=O ZINC000555556730 288355202 /nfs/dbraw/zinc/35/52/02/288355202.db2.gz KRXBLIBMXQHEHP-ZJUUUORDSA-N 0 2 307.354 0.085 10 0 DCAELN Cc1cc(N2CCC[C@H](NC(=O)C(F)(F)F)C2=O)n(C)n1 ZINC000174985294 301337520 /nfs/dbraw/zinc/33/75/20/301337520.db2.gz WHVUDZFBXFWQJG-QMMMGPOBSA-N 0 2 304.272 0.902 10 0 DCAELN C[C@]1(C(=O)Nc2nnc(NS(C)(=O)=O)s2)CCCO1 ZINC000267953653 525226664 /nfs/dbraw/zinc/22/66/64/525226664.db2.gz IJJCFTDKKIENKB-SECBINFHSA-N 0 2 306.369 0.417 10 0 DCAELN Cc1oc2ncn(CCC[NH+]3CCOCC3)c(=O)c2c1C(=O)[O-] ZINC000031892723 526794097 /nfs/dbraw/zinc/79/40/97/526794097.db2.gz LTJUILIQZNTRPB-UHFFFAOYSA-N 0 2 321.333 0.718 10 0 DCAELN O=C(c1c(O)cc(F)cc1F)N1CCc2nc[nH]c(=O)c2C1 ZINC000179118995 545897727 /nfs/dbraw/zinc/89/77/27/545897727.db2.gz PVCCRUJVMPXMJF-UHFFFAOYSA-N 0 2 307.256 0.952 10 0 DCAELN O=c1cc(C[N@H+]2CC[C@](O)(C(F)(F)F)C2)nc2cc[nH]n21 ZINC000177277776 237210235 /nfs/dbraw/zinc/21/02/35/237210235.db2.gz UBQVAMGRWCGQFM-LLVKDONJSA-N 0 2 302.256 0.522 10 0 DCAELN O=c1cc(C[N@@H+]2CC[C@](O)(C(F)(F)F)C2)nc2cc[nH]n21 ZINC000177277776 237210246 /nfs/dbraw/zinc/21/02/46/237210246.db2.gz UBQVAMGRWCGQFM-LLVKDONJSA-N 0 2 302.256 0.522 10 0 DCAELN O=c1cc(C[N@H+]2CC[C@](O)(C(F)(F)F)C2)nc2cc[n-]n21 ZINC000177277776 237210255 /nfs/dbraw/zinc/21/02/55/237210255.db2.gz UBQVAMGRWCGQFM-LLVKDONJSA-N 0 2 302.256 0.522 10 0 DCAELN O=c1cc(C[N@@H+]2CC[C@](O)(C(F)(F)F)C2)nc2cc[n-]n21 ZINC000177277776 237210261 /nfs/dbraw/zinc/21/02/61/237210261.db2.gz UBQVAMGRWCGQFM-LLVKDONJSA-N 0 2 302.256 0.522 10 0 DCAELN CCOC(=O)c1c[nH]nc1S(=O)(=O)N[C@@H](C)C(F)(F)F ZINC000288653317 220323229 /nfs/dbraw/zinc/32/32/29/220323229.db2.gz QUUITUUASVOJGZ-YFKPBYRVSA-N 0 2 315.273 0.816 10 0 DCAELN O=C([O-])/C=C/C(=O)N1CC[NH+](Cc2cccc3c2OCO3)CC1 ZINC000000258492 395680132 /nfs/dbraw/zinc/68/01/32/395680132.db2.gz QRBZGRSQTQNCNX-SNAWJCMRSA-N 0 2 318.329 0.700 10 0 DCAELN O=S(=O)(NCC(F)(F)F)N1CCC[C@@H](c2cc[nH]n2)C1 ZINC000195100756 395815862 /nfs/dbraw/zinc/81/58/62/395815862.db2.gz CQCRMPYFSYFGIY-MRVPVSSYSA-N 0 2 312.317 0.986 10 0 DCAELN CNC(=O)CC(=O)NCc1nnc(COc2ccccc2)[nH]1 ZINC000187572503 396370947 /nfs/dbraw/zinc/37/09/47/396370947.db2.gz IEUJKTGIEKMPEF-UHFFFAOYSA-N 0 2 303.322 0.136 10 0 DCAELN CNS(=O)(=O)CCNC(=O)c1cc(F)c(O)c(Cl)c1 ZINC000192621221 396432867 /nfs/dbraw/zinc/43/28/67/396432867.db2.gz LRXSIGDWJLMKLH-UHFFFAOYSA-N 0 2 310.734 0.464 10 0 DCAELN COC(=O)c1cc(C)nc(N2CCC[C@H](c3n[nH]c(=O)[nH]3)C2)n1 ZINC000376465609 396933562 /nfs/dbraw/zinc/93/35/62/396933562.db2.gz ZAEWRKSZOYCOPW-VIFPVBQESA-N 0 2 318.337 0.779 10 0 DCAELN C[C@@H]1CC[C@H](C(=O)Nc2nnc(NS(C)(=O)=O)s2)O1 ZINC000408318599 160084152 /nfs/dbraw/zinc/08/41/52/160084152.db2.gz DOGXVIQGWJYBFJ-PHDIDXHHSA-N 0 2 306.369 0.416 10 0 DCAELN Cc1cc(S(=O)(=O)NC(=O)[C@H]2C[C@H]2C(=O)N(C)C)c(C)o1 ZINC000408503184 160120351 /nfs/dbraw/zinc/12/03/51/160120351.db2.gz VEOZJGJQZGVRLL-VHSXEESVSA-N 0 2 314.363 0.426 10 0 DCAELN COC[C@@H]1C[N@H+](Cc2cc(=O)n3[n-]ccc3n2)CC(C)(C)O1 ZINC000343343322 415568219 /nfs/dbraw/zinc/56/82/19/415568219.db2.gz XUFOARPLYQYACO-LBPRGKRZSA-N 0 2 306.366 0.648 10 0 DCAELN COC[C@@H]1C[N@@H+](Cc2cc(=O)n3[n-]ccc3n2)CC(C)(C)O1 ZINC000343343322 415568233 /nfs/dbraw/zinc/56/82/33/415568233.db2.gz XUFOARPLYQYACO-LBPRGKRZSA-N 0 2 306.366 0.648 10 0 DCAELN C[C@H](CNC(=O)c1c[nH+]ccc1N(C)C)CN1CC[NH+](C)CC1 ZINC000183570681 416247570 /nfs/dbraw/zinc/24/75/70/416247570.db2.gz FZPGNLQJSJJTLR-CQSZACIVSA-N 0 2 319.453 0.761 10 0 DCAELN CC(C)(C)n1cc(C(=O)C(=O)NCCCc2n[nH]c(=O)[nH]2)cn1 ZINC000359528714 416349798 /nfs/dbraw/zinc/34/97/98/416349798.db2.gz ZVAFTKZJAYCEBB-UHFFFAOYSA-N 0 2 320.353 0.394 10 0 DCAELN CO[C@H]1CN(C(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)CC[C@@H]1C ZINC000188046391 294574911 /nfs/dbraw/zinc/57/49/11/294574911.db2.gz NNTVFRLVUKVSPF-KWQFWETISA-N 0 2 318.333 0.108 10 0 DCAELN CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1CC(n2ccnn2)C1 ZINC000369489409 519818052 /nfs/dbraw/zinc/81/80/52/519818052.db2.gz GBLATKWFVCCOCW-VIFPVBQESA-N 0 2 319.287 0.365 10 0 DCAELN Cc1ccccc1S(O)=CC(=O)N1CCC[C@H](C(N)=O)C1 ZINC000157089515 525451430 /nfs/dbraw/zinc/45/14/30/525451430.db2.gz RQNZPVYWLHHMFD-QKVFXAPYSA-N 0 2 308.403 0.827 10 0 DCAELN CC1(C)CC[C@@H](CNC(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)O1 ZINC000187342314 529025181 /nfs/dbraw/zinc/02/51/81/529025181.db2.gz UVPDADQBRIJRFO-VIFPVBQESA-N 0 2 318.333 0.299 10 0 DCAELN O=C(NC[C@H]1CCCS1(=O)=O)c1c(O)cc(F)cc1F ZINC000151066996 545813857 /nfs/dbraw/zinc/81/38/57/545813857.db2.gz XVDLZBDWFUHABI-MRVPVSSYSA-N 0 2 305.302 0.977 10 0 DCAELN NC(=S)c1ccc(S(=O)(=O)Nc2nncs2)cc1 ZINC000019814740 182153530 /nfs/dbraw/zinc/15/35/30/182153530.db2.gz SUFRNJRUZSFADH-UHFFFAOYSA-N 0 2 300.390 0.973 10 0 DCAELN CS(=O)(=O)CCS(=O)(=O)Nc1cc(Cl)ccc1O ZINC000063143287 184273901 /nfs/dbraw/zinc/27/39/01/184273901.db2.gz HQFOPWGGCXQYDA-UHFFFAOYSA-N 0 2 313.784 0.832 10 0 DCAELN Cn1cc([C@H]2CCCN2S(=O)(=O)NCC(F)(F)F)cn1 ZINC000195221776 395821382 /nfs/dbraw/zinc/82/13/82/395821382.db2.gz CAJGXVRRYGGVGE-SECBINFHSA-N 0 2 312.317 0.954 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)N1CCNC(=O)CC1)c2=O ZINC000195324989 395824361 /nfs/dbraw/zinc/82/43/61/395824361.db2.gz SRIKACQEUOUPAV-UHFFFAOYSA-N 0 2 300.318 0.606 10 0 DCAELN CC1(C)COCC[N@H+]1CCNC(=O)N1CC[NH+]2CCC[C@H]2C1 ZINC000247224772 395969436 /nfs/dbraw/zinc/96/94/36/395969436.db2.gz CGDAKRMLCJPRHW-AWEZNQCLSA-N 0 2 310.442 0.587 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)N[C@@H](C)C(=O)N(C)C)c2=O ZINC000191805133 396425448 /nfs/dbraw/zinc/42/54/48/396425448.db2.gz WEORKROXZUWETQ-VIFPVBQESA-N 0 2 302.334 0.850 10 0 DCAELN CC(C)(NC(=O)C(F)(F)F)C(=O)N1CC(n2ccnn2)C1 ZINC000375417936 396739802 /nfs/dbraw/zinc/73/98/02/396739802.db2.gz WFUCZXYWECFESC-UHFFFAOYSA-N 0 2 305.260 0.119 10 0 DCAELN Cc1ccc2c(n1)[nH]cc(C(=O)N[C@H]1CCC(=O)N(C)C1)c2=O ZINC000132336586 158309232 /nfs/dbraw/zinc/30/92/32/158309232.db2.gz OCULHUNTZWWKTQ-JTQLQIEISA-N 0 2 314.345 0.994 10 0 DCAELN C[C@H]1CCCN(C(=O)C(=O)N2CCCC[C@@H]2c2n[nH]c(=O)[nH]2)C1 ZINC000408197263 160057671 /nfs/dbraw/zinc/05/76/71/160057671.db2.gz HOGAQWWFAGPTSK-WDEREUQCSA-N 0 2 321.381 0.822 10 0 DCAELN COc1cccc([C@H]2C[C@@H]2C(=O)NCCCc2n[nH]c(=O)[nH]2)c1 ZINC000080974815 286927931 /nfs/dbraw/zinc/92/79/31/286927931.db2.gz PJNYNPDQEFWBDI-OLZOCXBDSA-N 0 2 316.361 0.959 10 0 DCAELN COc1cccc([C@@H]2C[C@H]2C(=O)NCCCc2n[nH]c(=O)[nH]2)c1 ZINC000080974816 415480961 /nfs/dbraw/zinc/48/09/61/415480961.db2.gz PJNYNPDQEFWBDI-QWHCGFSZSA-N 0 2 316.361 0.959 10 0 DCAELN O=C(C1=NN(c2ccc(F)cc2)CC1=O)N1CCNC(=O)CC1 ZINC000084388924 415497207 /nfs/dbraw/zinc/49/72/07/415497207.db2.gz PYKBMFQYVSMVNI-UHFFFAOYSA-N 0 2 318.308 0.679 10 0 DCAELN CC(=O)N(C)c1cccc(NC(=O)NCc2n[nH]c(=O)[nH]2)c1 ZINC000354114182 415758969 /nfs/dbraw/zinc/75/89/69/415758969.db2.gz DRUKMOVGLNUHKN-UHFFFAOYSA-N 0 2 304.310 0.815 10 0 DCAELN Cn1nccc1N1CCC[C@H](Nc2nnc(C(F)F)o2)C1=O ZINC000330349474 416200768 /nfs/dbraw/zinc/20/07/68/416200768.db2.gz JXOSXBLYQLYDRV-ZETCQYMHSA-N 0 2 312.280 1.348 10 0 DCAELN C[N@H+]1CC[C@@H]2OCCN(C(=O)[C@@H]3CCCc4[nH+]c[nH]c43)[C@H]2C1 ZINC000551987768 288255622 /nfs/dbraw/zinc/25/56/22/288255622.db2.gz CTCDEYFLEFBEDL-XBFCOCLRSA-N 0 2 304.394 0.761 10 0 DCAELN O=c1cc(C[N@H+]2CC[C@@](O)(C(F)(F)F)C2)nc2cc[nH]n21 ZINC000177277792 237211281 /nfs/dbraw/zinc/21/12/81/237211281.db2.gz UBQVAMGRWCGQFM-NSHDSACASA-N 0 2 302.256 0.522 10 0 DCAELN O=c1cc(C[N@@H+]2CC[C@@](O)(C(F)(F)F)C2)nc2cc[nH]n21 ZINC000177277792 237211289 /nfs/dbraw/zinc/21/12/89/237211289.db2.gz UBQVAMGRWCGQFM-NSHDSACASA-N 0 2 302.256 0.522 10 0 DCAELN O=c1cc(C[N@H+]2CC[C@@](O)(C(F)(F)F)C2)nc2cc[n-]n21 ZINC000177277792 237211301 /nfs/dbraw/zinc/21/13/01/237211301.db2.gz UBQVAMGRWCGQFM-NSHDSACASA-N 0 2 302.256 0.522 10 0 DCAELN O=c1cc(C[N@@H+]2CC[C@@](O)(C(F)(F)F)C2)nc2cc[n-]n21 ZINC000177277792 237211309 /nfs/dbraw/zinc/21/13/09/237211309.db2.gz UBQVAMGRWCGQFM-NSHDSACASA-N 0 2 302.256 0.522 10 0 DCAELN O=C([O-])[C@@]1(NC(=O)Cc2cn3ccccc3[nH+]2)CCSC1 ZINC000043510268 183368801 /nfs/dbraw/zinc/36/88/01/183368801.db2.gz AFRIDFKKNBSNBL-CQSZACIVSA-N 0 2 305.359 0.953 10 0 DCAELN COC(=O)CNC(=O)C[N@H+]1CC[C@@H](CNc2cccc(C)[nH+]2)C1 ZINC000151116467 395979216 /nfs/dbraw/zinc/97/92/16/395979216.db2.gz RYYMOGMKDASQFH-ZDUSSCGKSA-N 0 2 320.393 0.413 10 0 DCAELN CC(C)[C@H](CNC(=O)[C@H]1C[C@H](F)C[NH2+]1)N1CC[NH+](C)CC1 ZINC000188923648 396388441 /nfs/dbraw/zinc/38/84/41/396388441.db2.gz MVMMFDVVNHBKMO-MJBXVCDLSA-N 0 2 300.422 0.075 10 0 DCAELN O=C([O-])[C@H]1CC[C@H](C(=O)N2CCOCC(F)(F)C2)[N@@H+]1C1CC1 ZINC000630668325 397075921 /nfs/dbraw/zinc/07/59/21/397075921.db2.gz DULHDDYLXGNGJW-GHMZBOCLSA-N 0 2 318.320 0.561 10 0 DCAELN O=C([O-])[C@H]1CC[C@H](C(=O)N2CCOCC(F)(F)C2)[N@H+]1C1CC1 ZINC000630668325 397075925 /nfs/dbraw/zinc/07/59/25/397075925.db2.gz DULHDDYLXGNGJW-GHMZBOCLSA-N 0 2 318.320 0.561 10 0 DCAELN C[C@@H]1CCN(C(=O)c2c[nH]c3nc(=O)[nH]c(=O)c-3c2)C[C@H]1O ZINC000408094926 397347618 /nfs/dbraw/zinc/34/76/18/397347618.db2.gz JVXINWJEUPLMHL-GMSGAONNSA-N 0 2 304.306 0.279 10 0 DCAELN C[C@@H](C(=O)[O-])C(=O)N1CC[C@H](Oc2ccc[nH+]c2N(C)C)C1 ZINC000263565045 158887744 /nfs/dbraw/zinc/88/77/44/158887744.db2.gz VGXISRITHMUTAT-MNOVXSKESA-N 0 2 307.350 0.848 10 0 DCAELN Cc1nc(=NC(=O)C2CC[NH+](Cc3nccn3C)CC2)s[n-]1 ZINC000329457565 159094177 /nfs/dbraw/zinc/09/41/77/159094177.db2.gz QPBITMDCTSUCNV-UHFFFAOYSA-N 0 2 320.422 0.853 10 0 DCAELN O=S(=O)(CC(F)(F)F)NC[C@H]1CN(C2CC2)CCO1 ZINC000408310678 160082675 /nfs/dbraw/zinc/08/26/75/160082675.db2.gz TYJPROYJISXTFI-VIFPVBQESA-N 0 2 302.318 0.331 10 0 DCAELN C[C@@H]1C[C@@H]1N1C[C@H](NS(=O)(=O)CC(F)(F)F)CC1=O ZINC000408318669 160084070 /nfs/dbraw/zinc/08/40/70/160084070.db2.gz ZZOBMYNZUGYLRG-PRJMDXOYSA-N 0 2 300.302 0.477 10 0 DCAELN Cn1ncc2c1[nH]cc(C(=O)N1CCOC[C@H]1C1CC1)c2=O ZINC000119449175 415745802 /nfs/dbraw/zinc/74/58/02/415745802.db2.gz UHNZBEGXJQICOH-LBPRGKRZSA-N 0 2 302.334 0.925 10 0 DCAELN CCCc1nc(=NC(=O)N[C@@H](C)C[NH+]2CCOCC2)s[n-]1 ZINC000514802908 416676102 /nfs/dbraw/zinc/67/61/02/416676102.db2.gz HAUZEXVQEDQNCG-JTQLQIEISA-N 0 2 313.427 0.755 10 0 DCAELN O=S(=O)(NCC(F)(F)F)N1CC[C@H]2OCCC[C@H]2C1 ZINC000249439741 304760111 /nfs/dbraw/zinc/76/01/11/304760111.db2.gz FKSVNFGARRMEJK-DTWKUNHWSA-N 0 2 302.318 0.884 10 0 DCAELN C[C@@]1(C(=O)Nc2nnc(NS(C)(=O)=O)s2)CCCO1 ZINC000267953658 525814758 /nfs/dbraw/zinc/81/47/58/525814758.db2.gz IJJCFTDKKIENKB-VIFPVBQESA-N 0 2 306.369 0.417 10 0 DCAELN COCCCn1ccc(=NC(=O)N=c2ncn(C(C)(C)C)[nH]2)[nH]1 ZINC000526068628 546284291 /nfs/dbraw/zinc/28/42/91/546284291.db2.gz XZDWDHTZAWPAGA-UHFFFAOYSA-N 0 2 321.385 0.754 10 0 DCAELN Cc1cc(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])[N@@H+]2C2CC2)nc(C)n1 ZINC000888101891 661181126 /nfs/dbraw/zinc/18/11/26/661181126.db2.gz QVTQDMKXSAPLNN-KGLIPLIRSA-N 0 2 318.377 0.790 10 0 DCAELN Cc1cc(CNC(=O)[C@H]2CC[C@@H](C(=O)[O-])[N@H+]2C2CC2)nc(C)n1 ZINC000888101891 661181129 /nfs/dbraw/zinc/18/11/29/661181129.db2.gz QVTQDMKXSAPLNN-KGLIPLIRSA-N 0 2 318.377 0.790 10 0 DCAELN CO[C@H](C(=O)[O-])C(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCO1 ZINC000713259502 941007276 /nfs/dbraw/zinc/00/72/76/941007276.db2.gz LDCLWJDPYWNBIF-KBPBESRZSA-N 0 2 322.361 0.103 10 0 DCAELN CO[C@H](C(=O)[O-])C(=O)NC[C@H]1C[N@@H+](Cc2ccccc2)CCO1 ZINC000713259502 941007279 /nfs/dbraw/zinc/00/72/79/941007279.db2.gz LDCLWJDPYWNBIF-KBPBESRZSA-N 0 2 322.361 0.103 10 0 DCAELN O=C([O-])[C@H]1CC(=O)N([C@@H](C[NH+]2CCOCC2)c2ccccc2)C1 ZINC000011850221 395686848 /nfs/dbraw/zinc/68/68/48/395686848.db2.gz MHYYYHBRGFEJBB-GJZGRUSLSA-N 0 2 318.373 0.993 10 0 DCAELN Nc1ccc(I)cc1-c1n[nH]c(=O)[nH]1 ZINC000062824390 395973465 /nfs/dbraw/zinc/97/34/65/395973465.db2.gz RFVQCIKZTLQNFB-UHFFFAOYSA-N 0 2 302.075 0.952 10 0 DCAELN CCCn1nccc1NS(=O)(=O)c1cc(C(N)=O)n(C)c1 ZINC000066253316 396003954 /nfs/dbraw/zinc/00/39/54/396003954.db2.gz WSGIZGPFSHQYOT-UHFFFAOYSA-N 0 2 311.367 0.531 10 0 DCAELN NC(=O)c1cccc(S(=O)(=O)Nc2noc(C3CC3)n2)c1 ZINC000183403105 396269156 /nfs/dbraw/zinc/26/91/56/396269156.db2.gz XHNNTAWQGXKTRT-UHFFFAOYSA-N 0 2 308.319 0.847 10 0 DCAELN C[C@H]1CC[C@@H](C(=O)Nc2nnc(NS(C)(=O)=O)s2)O1 ZINC000408318602 160084080 /nfs/dbraw/zinc/08/40/80/160084080.db2.gz DOGXVIQGWJYBFJ-WDSKDSINSA-N 0 2 306.369 0.416 10 0 DCAELN Cc1ccc2c(=O)c(C(=O)N3CCO[C@H](CO)C3)c[nH]c2n1 ZINC000408371609 160093938 /nfs/dbraw/zinc/09/39/38/160093938.db2.gz ZOOHIHCHZVTYIG-JTQLQIEISA-N 0 2 303.318 0.477 10 0 DCAELN C[NH+]1CCN([C@@H]2CCCC[N@H+](CC(=O)NCC3CC3)C2)CC1 ZINC000174877392 416088833 /nfs/dbraw/zinc/08/88/33/416088833.db2.gz UBXQFZGVFSNZBO-MRXNPFEDSA-N 0 2 308.470 0.615 10 0 DCAELN Cc1nc(SCC(=O)N2CCC[C@@H](c3nn[nH]n3)C2)n[nH]1 ZINC000539323579 416577120 /nfs/dbraw/zinc/57/71/20/416577120.db2.gz IXLDEFSSWKMUAZ-MRVPVSSYSA-N 0 2 308.371 0.125 10 0 DCAELN Cc1nnc(SCC(=O)N2CCC[C@@H](c3nn[nH]n3)C2)[nH]1 ZINC000539323579 416577127 /nfs/dbraw/zinc/57/71/27/416577127.db2.gz IXLDEFSSWKMUAZ-MRVPVSSYSA-N 0 2 308.371 0.125 10 0 DCAELN C[C@H](OC[C@@H]1CCCO1)C(=O)N1CCC[C@H](c2n[nH]c(=O)[nH]2)C1 ZINC000569083790 417211287 /nfs/dbraw/zinc/21/12/87/417211287.db2.gz WUDBHLIZWODDNK-SRVKXCTJSA-N 0 2 324.381 0.800 10 0 DCAELN Cc1noc(C)c1CNC(=O)[C@@H]1CC[C@H](C(=O)[O-])[N@@H+]1C1CC1 ZINC000663223938 418002590 /nfs/dbraw/zinc/00/25/90/418002590.db2.gz SQJNWWVAWPESLM-QWHCGFSZSA-N 0 2 307.350 0.988 10 0 DCAELN Cc1noc(C)c1CNC(=O)[C@@H]1CC[C@H](C(=O)[O-])[N@H+]1C1CC1 ZINC000663223938 418002591 /nfs/dbraw/zinc/00/25/91/418002591.db2.gz SQJNWWVAWPESLM-QWHCGFSZSA-N 0 2 307.350 0.988 10 0 DCAELN Cc1ccc2c(=O)c(C(=O)N[C@H]3CCc4ncnn4C3)c[nH]c2n1 ZINC000112725433 281049204 /nfs/dbraw/zinc/04/92/04/281049204.db2.gz VQIZBVRBFNEBSB-JTQLQIEISA-N 0 2 324.344 0.980 10 0 DCAELN CCOC(=O)c1cnc(N2CCC[C@@H](c3n[nH]c(=O)[nH]3)C2)cn1 ZINC000561346812 288541182 /nfs/dbraw/zinc/54/11/82/288541182.db2.gz SRVGJEPFWIXHHF-SECBINFHSA-N 0 2 318.337 0.861 10 0 DCAELN Cc1cc(CNC(=O)[C@@H]2CC[C@H](C(=O)[O-])[N@@H+]2C2CC2)nc(C)n1 ZINC000888101893 661180986 /nfs/dbraw/zinc/18/09/86/661180986.db2.gz QVTQDMKXSAPLNN-UONOGXRCSA-N 0 2 318.377 0.790 10 0 DCAELN Cc1cc(CNC(=O)[C@@H]2CC[C@H](C(=O)[O-])[N@H+]2C2CC2)nc(C)n1 ZINC000888101893 661180987 /nfs/dbraw/zinc/18/09/87/661180987.db2.gz QVTQDMKXSAPLNN-UONOGXRCSA-N 0 2 318.377 0.790 10 0 DCAELN CN(NC(=O)c1n[nH]c2ccc(Br)cc21)C(N)=O ZINC000182656667 665863531 /nfs/dbraw/zinc/86/35/31/665863531.db2.gz XUIHHNIDHVGKHC-UHFFFAOYSA-N 0 2 312.127 0.981 10 0 DCAELN O=C([O-])Cc1csc(N2C(=O)C[C@H]([NH+]3CCCCC3)C2=O)n1 ZINC000019766981 182144657 /nfs/dbraw/zinc/14/46/57/182144657.db2.gz DKPOBTVDWOYOHO-JTQLQIEISA-N 0 2 323.374 0.888 10 0 DCAELN O=C([O-])CC[NH+]1CCN(S(=O)(=O)c2cccs2)CC1 ZINC000020183697 182194982 /nfs/dbraw/zinc/19/49/82/182194982.db2.gz KSUAPBAYTCASSU-UHFFFAOYSA-N 0 2 304.393 0.529 10 0 DCAELN CCOC(=O)[C@@H]1CCCCN1S(=O)(=O)NCC(F)(F)F ZINC000127716656 158276116 /nfs/dbraw/zinc/27/61/16/158276116.db2.gz BIHQMMUZFNIYQR-QMMMGPOBSA-N 0 2 318.317 0.801 10 0 DCAELN CN1CCO[C@@H]2CN(C(=O)c3cc(F)c(F)c(O)c3F)C[C@H]21 ZINC000408205685 290096353 /nfs/dbraw/zinc/09/63/53/290096353.db2.gz YLRIZWPPBOCGSX-NXEZZACHSA-N 0 2 316.279 0.965 10 0 DCAELN Cn1nc2c(cc1=O)CN(C(=O)c1c(O)cc(F)cc1F)CC2 ZINC000177829406 545893117 /nfs/dbraw/zinc/89/31/17/545893117.db2.gz BAYCYHYBJGZBJF-UHFFFAOYSA-N 0 2 321.283 0.963 10 0 DCAELN C[C@@H]1C[N@@H+]2CCCC[C@@H]2CN1CCS(=O)(=O)CC(=O)[O-] ZINC000261754349 661619903 /nfs/dbraw/zinc/61/99/03/661619903.db2.gz NEPXLFIXMRYILJ-VXGBXAGGSA-N 0 2 304.412 0.044 10 0 DCAELN C[C@@H]1C[N@H+]2CCCC[C@@H]2CN1CCS(=O)(=O)CC(=O)[O-] ZINC000261754349 661619904 /nfs/dbraw/zinc/61/99/04/661619904.db2.gz NEPXLFIXMRYILJ-VXGBXAGGSA-N 0 2 304.412 0.044 10 0 DCAELN O=C(Cn1[nH]cc2c(=O)ncnc1-2)N1CC(=O)Nc2ccccc21 ZINC000731842681 664885793 /nfs/dbraw/zinc/88/57/93/664885793.db2.gz NRYNZSLCSLOJAJ-UHFFFAOYSA-N 0 2 324.300 0.057 10 0 DCAELN