smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@H]1CC[C@H](N(C(=O)c2cc(O)c([O-])c(O)c2)C2COC2)CC1 ZINC001148591244 768021379 /nfs/dbraw/zinc/02/13/79/768021379.db2.gz VXHUWEKIXNCQAV-XYPYZODXSA-N 0 3 322.361 0.914 20 10 DCCDHN C[NH+](C)CCN1C[C@H]2CN(Cc3cccc(F)c3[O-])C[C@@H](C1)O2 ZINC001276538070 944201049 /nfs/dbraw/zinc/20/10/49/944201049.db2.gz RWELWSNGDZFWQX-GASCZTMLSA-N 0 3 323.412 0.978 20 10 DCCDHN CN1CCN(c2ccc(CN[C@@]3(CO)CCOC3)cc2F)CC1 ZINC001321034525 946132786 /nfs/dbraw/zinc/13/27/86/946132786.db2.gz ATEVKJVSGVNHKR-QGZVFWFLSA-N 0 3 323.412 0.819 20 10 DCCDHN COc1ccc(CN[C@@H](CO)CNC(=O)[C@@H](C)OC)cc1C ZINC001331680346 951240302 /nfs/dbraw/zinc/24/03/02/951240302.db2.gz BQESOMSQHKQUOO-TZMCWYRMSA-N 0 3 310.394 0.605 20 10 DCCDHN Nc1ccc(CC(=O)N2CC[C@H]3[C@H]2CCCN3CCO)cc1 ZINC001341924188 953259013 /nfs/dbraw/zinc/25/90/13/953259013.db2.gz RDUOPZLCHOEZGI-JKSUJKDBSA-N 0 3 303.406 0.869 20 10 DCCDHN CN(C)c1ccc(CNC(=O)CN2CC[C@@](C)(C(N)=O)C2)cc1 ZINC000280747297 396218942 /nfs/dbraw/zinc/21/89/42/396218942.db2.gz NASGTUOLEARDJI-QGZVFWFLSA-N 0 3 318.421 0.566 20 10 DCCDHN CN(C)CCN1C[C@@H](C(=O)NCc2ccc(O)c(O)c2)CC1=O ZINC000269110919 396386615 /nfs/dbraw/zinc/38/66/15/396386615.db2.gz RDNBLCYLZWTYCE-LBPRGKRZSA-N 0 3 321.377 0.124 20 10 DCCDHN CO[C@H]1CN[C@@H](C(=O)N2CCOc3cc(N(C)C)ccc32)C1 ZINC000516476938 338013291 /nfs/dbraw/zinc/01/32/91/338013291.db2.gz ZWYGCGODCUAVLR-CHWSQXEVSA-N 0 3 305.378 0.855 20 10 DCCDHN C[C@@H]1CN(CC(=O)NCc2ccc(N(C)C)cc2)C[C@H]1CO ZINC000190884263 524929865 /nfs/dbraw/zinc/92/98/65/524929865.db2.gz IMDAICDTJHGMFX-HIFRSBDPSA-N 0 3 305.422 0.929 20 10 DCCDHN CCN1CCN([C@@H](C)CNC(=O)Cc2ccc(N)cc2)CC1 ZINC000262662550 529150519 /nfs/dbraw/zinc/15/05/19/529150519.db2.gz ZARORTGNQCLBNO-AWEZNQCLSA-N 0 3 304.438 0.954 20 10 DCCDHN CN(C)c1ccc([C@H](CNC(=O)c2cnnn2C)N(C)C)cc1 ZINC000891249850 658084924 /nfs/dbraw/zinc/08/49/24/658084924.db2.gz UDQJYDRUPBWNPY-AWEZNQCLSA-N 0 3 316.409 0.914 20 10 DCCDHN CN(C)c1ccc([C@H](CNC(=O)[C@H]2CCC(=O)N2)N(C)C)cc1 ZINC000891254098 658092111 /nfs/dbraw/zinc/09/21/11/658092111.db2.gz VOICWKQJPRGLRN-CABCVRRESA-N 0 3 318.421 0.750 20 10 DCCDHN COc1ccc(O)c([C@@H](C)NCc2cc(=O)n(C)c(=O)n2C)c1 ZINC000182365314 665794005 /nfs/dbraw/zinc/79/40/05/665794005.db2.gz OLJYFOLISVDQKA-SNVBAGLBSA-N 0 3 319.361 0.649 20 10 DCCDHN CN(C)c1ccc([C@@H](CNC(=O)N2CC(CO)C2)N(C)C)cc1 ZINC000899101492 663123684 /nfs/dbraw/zinc/12/36/84/663123684.db2.gz ILSPLSNCSRNUTR-MRXNPFEDSA-N 0 3 320.437 0.989 20 10 DCCDHN O=C(/C=C/c1ccc(O)c(O)c1)N1CC[C@H](N2CC[C@@H](O)C2)C1 ZINC000861713164 666963827 /nfs/dbraw/zinc/96/38/27/666963827.db2.gz AFTFPPRDPKUQST-XVQPDXDWSA-N 0 3 318.373 0.779 20 10 DCCDHN COc1cccc([O-])c1C[NH2+]C[C@@]12COC(=O)N1CCOC2 ZINC000865770096 667345332 /nfs/dbraw/zinc/34/53/32/667345332.db2.gz ODMOTYLMDLXSRJ-OAHLLOKOSA-N 0 3 308.334 0.712 20 10 DCCDHN COc1cccc(O)c1CNCC1(S(=O)(=O)N(C)C)CC1 ZINC000886322061 667756481 /nfs/dbraw/zinc/75/64/81/667756481.db2.gz KONQIGSLDSCHRG-UHFFFAOYSA-N 0 3 314.407 0.914 20 10 DCCDHN COc1cccc([O-])c1C[NH2+]CC1(S(=O)(=O)N(C)C)CC1 ZINC000886322061 667756483 /nfs/dbraw/zinc/75/64/83/667756483.db2.gz KONQIGSLDSCHRG-UHFFFAOYSA-N 0 3 314.407 0.914 20 10 DCCDHN CCOC(=O)c1cnn2c1[nH]c(CN(C)C1CC(O)C1)cc2=O ZINC000759866272 668243849 /nfs/dbraw/zinc/24/38/49/668243849.db2.gz AVHVBDSTMBSEIL-UHFFFAOYSA-N 0 3 320.349 0.567 20 10 DCCDHN COc1ccc(N2CC[C@H](NS(=O)(=O)C3CNC3)C2)cc1 ZINC000923653932 668538714 /nfs/dbraw/zinc/53/87/14/668538714.db2.gz CGAGJGVFQSDWNL-NSHDSACASA-N 0 3 311.407 0.165 20 10 DCCDHN COC(=O)CNC(=O)[C@H]1CCCN1Cc1ccc(C)cc1O ZINC000877594720 668632279 /nfs/dbraw/zinc/63/22/79/668632279.db2.gz XYSBTCBANAUZSX-CYBMUJFWSA-N 0 3 306.362 0.954 20 10 DCCDHN NC(=O)N[C@H]1CCN(Cc2ccc(N3CCOCC3)cc2)C1 ZINC000770378940 668690879 /nfs/dbraw/zinc/69/08/79/668690879.db2.gz HSPSHTYTKOXJGB-AWEZNQCLSA-N 0 3 304.394 0.766 20 10 DCCDHN COCCN(C)C[C@@H](O)CSc1ncc(C(=O)OC)s1 ZINC000848674491 670711804 /nfs/dbraw/zinc/71/18/04/670711804.db2.gz TWHSMAVQMJZFBC-SECBINFHSA-N 0 3 320.436 0.961 20 10 DCCDHN COc1ccc(N2CC[C@H](NC(=O)C[C@H]3CNCCO3)C2)cc1 ZINC000852843871 671172760 /nfs/dbraw/zinc/17/27/60/671172760.db2.gz IVLDBPFHIDZRRC-BBRMVZONSA-N 0 3 319.405 0.769 20 10 DCCDHN O=C(NCc1ccc(N2CC=CC2)cc1)NC[C@@H]1CNCCO1 ZINC000841831951 671958433 /nfs/dbraw/zinc/95/84/33/671958433.db2.gz IIVGDDJGVDVSNM-INIZCTEOSA-N 0 3 316.405 0.850 20 10 DCCDHN NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)C3(N)CC3)cc2)C1 ZINC000844175567 672158003 /nfs/dbraw/zinc/15/80/03/672158003.db2.gz JLZFBMHLUJUJON-ZDUSSCGKSA-N 0 3 316.405 0.496 20 10 DCCDHN COc1cccc([C@@H](C)NCC(=O)N2CCN(C)CC2)c1O ZINC000846141480 672297119 /nfs/dbraw/zinc/29/71/19/672297119.db2.gz JTWAHPFJILWHEK-GFCCVEGCSA-N 0 3 307.394 0.825 20 10 DCCDHN COc1cc(CN2CC[C@]3(C2)CN(C)C(=O)CO3)c(O)cc1O ZINC001273793573 1158909220 /nfs/dbraw/zinc/90/92/20/1158909220.db2.gz QDPZWSYAYFGKLY-MRXNPFEDSA-N 0 3 322.361 0.540 20 10 DCCDHN CCN(CCO)CCNC(=O)c1ccc(N=NC(N)=O)cc1 ZINC001714600400 1181433860 /nfs/dbraw/zinc/43/38/60/1181433860.db2.gz HEDNONVSUDJEDN-UHFFFAOYSA-N 0 3 307.354 0.893 20 10 DCCDHN COc1ccc(N(C)CCN(C)CC(=O)N2CCNCC2)cc1 ZINC001118315073 766285812 /nfs/dbraw/zinc/28/58/12/766285812.db2.gz JTXDOYFRKOYAGV-UHFFFAOYSA-N 0 3 320.437 0.495 20 10 DCCDHN CON(C)C(=O)CNCc1ccc(N2CCN(C)CC2)c(F)c1 ZINC001119450547 766682537 /nfs/dbraw/zinc/68/25/37/766682537.db2.gz SSMLGOHGMOMWJX-UHFFFAOYSA-N 0 3 324.400 0.687 20 10 DCCDHN OC[C@@H]1CCN(Cc2ccc(N3CCOCC3)cc2)C[C@@H]1O ZINC001119766795 766805738 /nfs/dbraw/zinc/80/57/38/766805738.db2.gz FPSILTFHFZRPGJ-RDJZCZTQSA-N 0 3 306.406 0.698 20 10 DCCDHN CN(C)c1ccc([C@H](CNC(=O)C(=O)N2CCC2)N(C)C)cc1 ZINC001119887965 766853049 /nfs/dbraw/zinc/85/30/49/766853049.db2.gz JOXPCKULHICAQZ-HNNXBMFYSA-N 0 3 318.421 0.704 20 10 DCCDHN CN(C)C(=O)CNCCNC(=O)c1ccc(N=NC(N)=O)cc1 ZINC001153047655 769704493 /nfs/dbraw/zinc/70/44/93/769704493.db2.gz JMSZGVMGLNHCND-UHFFFAOYSA-N 0 3 320.353 0.257 20 10 DCCDHN NC(=O)NCCC[C@@H](N)C(=O)N1CCc2cccc(O)c2C1 ZINC001160873224 772130419 /nfs/dbraw/zinc/13/04/19/772130419.db2.gz VROXMNMVRVNUHE-GFCCVEGCSA-N 0 3 306.366 0.053 20 10 DCCDHN COc1cc([O-])c(CN2C[C@@H]([NH3+])[C@H](O)C2)c(Br)c1 ZINC001205370653 772989207 /nfs/dbraw/zinc/98/92/07/772989207.db2.gz ZYDLLFFOPXCCSC-ZYHUDNBSSA-N 0 3 317.183 0.667 20 10 DCCDHN O=C(NCc1cc(Cl)c2cccnc2c1[O-])[C@H]1[NH2+]CC[C@@H]1O ZINC001220212370 774736174 /nfs/dbraw/zinc/73/61/74/774736174.db2.gz HEEMSIMZRDRFFD-AAEUAGOBSA-N 0 3 321.764 0.933 20 10 DCCDHN C[NH+](C)CCN1C[C@H]2CC[C@@H](C1)N2C(=O)c1cccc(O)c1[O-] ZINC001269607975 940741312 /nfs/dbraw/zinc/74/13/12/940741312.db2.gz OJVRDNLPQDTVBF-BETUJISGSA-N 0 3 319.405 0.948 20 10 DCCDHN CN1CCN(c2ccc(CN3C[C@H](O)C[C@H]3CO)cc2F)CC1 ZINC001320537002 945914671 /nfs/dbraw/zinc/91/46/71/945914671.db2.gz DCBOMCQFQAMUME-LSDHHAIUSA-N 0 3 323.412 0.505 20 10 DCCDHN NC(=O)COC1CC[NH+](Cc2cc3c(cc2[O-])OC[C@@H]3O)CC1 ZINC001323286658 947015007 /nfs/dbraw/zinc/01/50/07/947015007.db2.gz YKGLXDLSOWLDCE-AWEZNQCLSA-N 0 3 322.361 0.284 20 10 DCCDHN COC(=O)[C@H]1C[N@H+](Cc2cc(F)ccc2[O-])C[C@H]1C(=O)OC ZINC001262379237 947665850 /nfs/dbraw/zinc/66/58/50/947665850.db2.gz VJGTVPXDRLJZSA-TXEJJXNPSA-N 0 3 311.309 0.925 20 10 DCCDHN COC(=O)[C@H]1C[N@@H+](Cc2cc(F)ccc2[O-])C[C@H]1C(=O)OC ZINC001262379237 947665857 /nfs/dbraw/zinc/66/58/57/947665857.db2.gz VJGTVPXDRLJZSA-TXEJJXNPSA-N 0 3 311.309 0.925 20 10 DCCDHN C[C@H](CNC(=O)NCc1ccc(N)cc1)CN1CCN(C)CC1 ZINC001335513121 952548892 /nfs/dbraw/zinc/54/88/92/952548892.db2.gz KRJBYVNYVUBDII-CQSZACIVSA-N 0 3 319.453 0.952 20 10 DCCDHN Nc1ccc(CC(=O)N2CC[C@@H]3[C@@H]2CCCN3CCO)cc1 ZINC001341924085 953259153 /nfs/dbraw/zinc/25/91/53/953259153.db2.gz RDUOPZLCHOEZGI-CVEARBPZSA-N 0 3 303.406 0.869 20 10 DCCDHN COc1ccc(N2CC[C@@H](CNC(=O)[C@@H](N)C(C)(C)O)C2)cc1 ZINC001341988025 953263006 /nfs/dbraw/zinc/26/30/06/953263006.db2.gz KHZJRAIRQARJSE-SWLSCSKDSA-N 0 3 321.421 0.736 20 10 DCCDHN CN(C)CCn1nccc1C(=O)NCc1cccc(O)c1O ZINC001347232816 954051034 /nfs/dbraw/zinc/05/10/34/954051034.db2.gz CEYGSQHCUWJUKH-UHFFFAOYSA-N 0 3 304.350 0.786 20 10 DCCDHN CN(C)c1ccc([C@H](CNC(=O)[C@@H]2C[C@@H]2C(N)=O)N(C)C)cc1 ZINC000891246102 658075608 /nfs/dbraw/zinc/07/56/08/658075608.db2.gz MGEJQOBZKLUDSN-ZNMIVQPWSA-N 0 3 318.421 0.593 20 10 DCCDHN C[C@H](CC(N)=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000891247074 658080342 /nfs/dbraw/zinc/08/03/42/658080342.db2.gz HEMPFNIBSLFUBU-DOMZBBRYSA-N 0 3 320.437 0.983 20 10 DCCDHN CN(C)c1ccc([C@@H](CNC(=O)[C@@]2(O)CCOC2)N(C)C)cc1 ZINC000891250539 658086383 /nfs/dbraw/zinc/08/63/83/658086383.db2.gz WTKZWFRCCGRZGP-NVXWUHKLSA-N 0 3 321.421 0.623 20 10 DCCDHN CCOC(=O)N1C[C@@H](CO)[C@H]([NH2+]Cc2c([O-])cccc2OC)C1 ZINC000898359208 662951248 /nfs/dbraw/zinc/95/12/48/662951248.db2.gz NBBCSVGIKNHQCT-WCQYABFASA-N 0 3 324.377 0.940 20 10 DCCDHN COCC[C@H](N)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000884191628 667494314 /nfs/dbraw/zinc/49/43/14/667494314.db2.gz JAQAJLDQYYCETF-HNNXBMFYSA-N 0 3 307.394 0.503 20 10 DCCDHN COCC1(O)CN(Cc2ccc(N3CCN(C)CC3)cc2)C1 ZINC000839142432 667734234 /nfs/dbraw/zinc/73/42/34/667734234.db2.gz GGBKSMCYWRMNPP-UHFFFAOYSA-N 0 3 305.422 0.632 20 10 DCCDHN CC(C)(O)CN1CCN(Cc2cc3c(cc2O)OC[C@@H]3O)CC1 ZINC000768447515 668609260 /nfs/dbraw/zinc/60/92/60/668609260.db2.gz RBDNSDFPIRIUMH-HNNXBMFYSA-N 0 3 322.405 0.707 20 10 DCCDHN COCCN(C)C[C@H](O)CSc1ncc(C(=O)OC)s1 ZINC000848674492 670712081 /nfs/dbraw/zinc/71/20/81/670712081.db2.gz TWHSMAVQMJZFBC-VIFPVBQESA-N 0 3 320.436 0.961 20 10 DCCDHN CN(C)CCN(CC(=O)N(C)C)C(=O)Nc1ccc(N)cc1 ZINC000850749186 670937996 /nfs/dbraw/zinc/93/79/96/670937996.db2.gz CFEYYRKMVDAAFT-UHFFFAOYSA-N 0 3 307.398 0.753 20 10 DCCDHN COc1cc(C)c(C[NH2+]C[C@@]2(CO)COCCN2C)c([O-])c1 ZINC001658918844 1173927525 /nfs/dbraw/zinc/92/75/25/1173927525.db2.gz YWRWRZUGIVDUCP-MRXNPFEDSA-N 0 3 310.394 0.492 20 10 DCCDHN CN1CCN(c2ccc(CNC(=O)[C@H]3CSCN3)cc2)CC1 ZINC001119316571 766632794 /nfs/dbraw/zinc/63/27/94/766632794.db2.gz OUNYBTRYXWBPHP-OAHLLOKOSA-N 0 3 320.462 0.717 20 10 DCCDHN COC(=O)[C@@H]1C[C@@H](C(=O)OC)CN(Cc2cc(O)ccc2O)C1 ZINC001141160024 768570343 /nfs/dbraw/zinc/57/03/43/768570343.db2.gz PIGZXSLGRDWGQN-VXGBXAGGSA-N 0 3 323.345 0.882 20 10 DCCDHN CN1CCN(CCC(=O)NCCc2cc(O)c(O)cc2O)CC1 ZINC001143236692 768700115 /nfs/dbraw/zinc/70/01/15/768700115.db2.gz QKFAMKUNAMNPIW-UHFFFAOYSA-N 0 3 323.393 0.100 20 10 DCCDHN CNC(=O)NC1CCN(Cc2cc(OC)c(O)cc2O)CC1 ZINC001231640639 769271667 /nfs/dbraw/zinc/27/16/67/769271667.db2.gz TZBIEXUDWKYRCO-UHFFFAOYSA-N 0 3 309.366 1.000 20 10 DCCDHN CN(Cc1ccc(N2CCOCC2)c(Cl)c1)C[C@H](O)CO ZINC001232196994 769301153 /nfs/dbraw/zinc/30/11/53/769301153.db2.gz PXLUXWQZTVYDPT-ZDUSSCGKSA-N 0 3 314.813 0.962 20 10 DCCDHN COc1cc(CN2CC[C@@H](O)[C@](C)(CO)C2)c(O)c(OC)c1 ZINC001237670227 770071761 /nfs/dbraw/zinc/07/17/61/770071761.db2.gz QWBJZSPVBSKNOO-ZBFHGGJFSA-N 0 3 311.378 0.975 20 10 DCCDHN COc1cc(C)c(C[NH2+]CCCn2cc(CO)nn2)c([O-])c1 ZINC001182125842 771412102 /nfs/dbraw/zinc/41/21/02/771412102.db2.gz FZSTUGYANGJSHE-UHFFFAOYSA-N 0 3 306.366 0.973 20 10 DCCDHN O=C(NCc1cc(Cl)c2cccnc2c1[O-])[C@@H]1C[NH2+]C[C@@H]1O ZINC001220212357 774735776 /nfs/dbraw/zinc/73/57/76/774735776.db2.gz GOAYRFALOFPWJC-PWSUYJOCSA-N 0 3 321.764 0.790 20 10 DCCDHN COC(=O)c1n[nH]cc1NC(=O)C[C@@H]([NH3+])c1ccccc1[O-] ZINC001220373753 774784928 /nfs/dbraw/zinc/78/49/28/774784928.db2.gz ZYMJDASUTUMQEA-SECBINFHSA-N 0 3 304.306 0.931 20 10 DCCDHN COc1cccc(CN2CC3(C2)CCOC[C@H]3C(N)=O)c1O ZINC001277451533 944823455 /nfs/dbraw/zinc/82/34/55/944823455.db2.gz FNDKGCUMFJOOHR-LBPRGKRZSA-N 0 3 306.362 0.725 20 10 DCCDHN COc1ccc(O)c(CN2CC3(C2)CCOC[C@H]3C(N)=O)c1 ZINC001277462898 944827794 /nfs/dbraw/zinc/82/77/94/944827794.db2.gz DKQBAPQBAQZZOP-ZDUSSCGKSA-N 0 3 306.362 0.725 20 10 DCCDHN Nc1ccc(CNC(=O)NC[C@H]2CCCCN2CCO)cc1 ZINC001262603383 947739313 /nfs/dbraw/zinc/73/93/13/947739313.db2.gz 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ZINC000853558983 671245087 /nfs/dbraw/zinc/24/50/87/671245087.db2.gz QZGOASGXXJTDLH-YVLXSGLVSA-N 0 3 318.373 0.919 20 10 DCCDHN CC[C@H](CNS(C)(=O)=O)[NH2+]Cc1c([O-])cccc1OC ZINC000824678723 671436853 /nfs/dbraw/zinc/43/68/53/671436853.db2.gz VGGHPLOUUZNLAL-SNVBAGLBSA-N 0 3 302.396 0.818 20 10 DCCDHN COC(=O)CC[C@H](N)C(=O)N[C@@H](C)c1cc(OC)ccc1O ZINC000828666811 671558158 /nfs/dbraw/zinc/55/81/58/671558158.db2.gz IXKDCSRKDHOPLJ-CABZTGNLSA-N 0 3 310.350 0.859 20 10 DCCDHN CN(C)CC[N@H+](C)CCCNC(=O)c1c(F)ccc(O)c1[O-] ZINC000832124811 671701684 /nfs/dbraw/zinc/70/16/84/671701684.db2.gz PJGDTQVFQWFVBV-UHFFFAOYSA-N 0 3 313.373 0.850 20 10 DCCDHN CN(C)CC[N@@H+](C)CCCNC(=O)c1c(F)ccc(O)c1[O-] ZINC000832124811 671701687 /nfs/dbraw/zinc/70/16/87/671701687.db2.gz PJGDTQVFQWFVBV-UHFFFAOYSA-N 0 3 313.373 0.850 20 10 DCCDHN COc1ccc(O)c([C@@H](C)NC(=O)NC[C@@H]2CNCCO2)c1 ZINC000842011172 671973467 /nfs/dbraw/zinc/97/34/67/671973467.db2.gz LZIVFMIAIHJJGI-PWSUYJOCSA-N 0 3 309.366 0.749 20 10 DCCDHN O=C1N[C@H]2CN(Cc3cc4c(cc3O)OC[C@H]4O)CC[C@@H]2CO1 ZINC000842644918 672025098 /nfs/dbraw/zinc/02/50/98/672025098.db2.gz TUSXPYFLYQMKNJ-LJWDBELGSA-N 0 3 320.345 0.748 20 10 DCCDHN COC(=O)CN(Cc1cc(Cl)ccc1O)C(=O)[C@H](C)N ZINC000843489751 672103697 /nfs/dbraw/zinc/10/36/97/672103697.db2.gz TWDXQWQVWZNHRZ-QMMMGPOBSA-N 0 3 300.742 0.894 20 10 DCCDHN CCOC(=O)c1cnn2c1[nH]c(CN(C)[C@@H](C)CCO)cc2=O ZINC000844446193 672181817 /nfs/dbraw/zinc/18/18/17/672181817.db2.gz GIVOVTLVYKGGAW-JTQLQIEISA-N 0 3 322.365 0.814 20 10 DCCDHN COc1cc(C(=O)N[C@@H]2CCN(C[C@H](C)O)C2)cc(OC)n1 ZINC001015105384 692193657 /nfs/dbraw/zinc/19/36/57/692193657.db2.gz VZYFJFWSLHWXSM-CMPLNLGQSA-N 0 3 309.366 0.284 20 10 DCCDHN CON(C)C(=O)C(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC001119960884 766872953 /nfs/dbraw/zinc/87/29/53/766872953.db2.gz DXXDXHLTCICYGL-AWEZNQCLSA-N 0 3 322.409 0.491 20 10 DCCDHN COC(=O)[C@@H]1CN(Cc2c([O-])cc(OC)cc2Cl)C[C@@H]1[NH3+] ZINC001236349815 770003542 /nfs/dbraw/zinc/00/35/42/770003542.db2.gz HOWAMBHBXIRGMH-PWSUYJOCSA-N 0 3 314.769 0.986 20 10 DCCDHN CN1CCN(c2ccc(CN3C[C@H](O)[C@@H](CO)C3)c(F)c2)CC1 ZINC001236935979 770024908 /nfs/dbraw/zinc/02/49/08/770024908.db2.gz MZHFXRPBJJJHQL-PBHICJAKSA-N 0 3 323.412 0.363 20 10 DCCDHN CN(C)c1ccc([C@@H](O)C(=O)N2CC[C@H]3CN(C)C[C@H]32)cc1 ZINC001272784587 944225197 /nfs/dbraw/zinc/22/51/97/944225197.db2.gz WDHZAPOQCNWMGI-NUEKZKHPSA-N 0 3 303.406 0.949 20 10 DCCDHN CN1CCNC[C@H]1C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC001340805789 953196025 /nfs/dbraw/zinc/19/60/25/953196025.db2.gz AQFIMFQMZOTRRJ-INIZCTEOSA-N 0 3 318.421 0.043 20 10 DCCDHN COC(=O)c1cn(CC[NH2+]Cc2cccc(OC)c2[O-])nn1 ZINC000284002900 131040501 /nfs/dbraw/zinc/04/05/01/131040501.db2.gz MQDJCBGMVQFXLM-UHFFFAOYSA-N 0 3 306.322 0.569 20 10 DCCDHN CC(C(=O)NCc1ccc(N(C)C)c(F)c1)S(C)(=O)=O ZINC000069914232 396094288 /nfs/dbraw/zinc/09/42/88/396094288.db2.gz YSELKLPWKXSVIB-VIFPVBQESA-N 0 3 302.371 0.941 20 10 DCCDHN COc1ccc(CN[C@@H]2CCS(=O)(=O)C2)c(O)c1OC ZINC000891436801 658746080 /nfs/dbraw/zinc/74/60/80/658746080.db2.gz PWNLYQBGAUQMNL-SNVBAGLBSA-N 0 3 301.364 0.686 20 10 DCCDHN COc1ccc(CN[C@H](C)CS(C)(=O)=O)c(O)c1OC ZINC000892947097 659550980 /nfs/dbraw/zinc/55/09/80/659550980.db2.gz CNUQZGMDCPRPOB-SECBINFHSA-N 0 3 303.380 0.932 20 10 DCCDHN COc1ccc(CN[C@@H]2CCC(=O)N(C)C2=O)c(O)c1OC ZINC000895011935 662043040 /nfs/dbraw/zinc/04/30/40/662043040.db2.gz HXISHMJAZGBUOQ-SNVBAGLBSA-N 0 3 308.334 0.646 20 10 DCCDHN COc1cccc([O-])c1C[NH2+]CC[C@@H]1CNCCS1(=O)=O ZINC000903968900 663499624 /nfs/dbraw/zinc/49/96/24/663499624.db2.gz PWEMGCLKDKZFKQ-LLVKDONJSA-N 0 3 314.407 0.267 20 10 DCCDHN O=S(=O)(CC1CC[NH2+]CC1)NCc1c([O-])cccc1F ZINC000905361456 663549148 /nfs/dbraw/zinc/54/91/48/663549148.db2.gz GJPKPFZWLWNSOJ-UHFFFAOYSA-N 0 3 302.371 0.950 20 10 DCCDHN COCCN(C)CCNC(=O)NCc1cc(OC)ccc1O ZINC000734070758 666845892 /nfs/dbraw/zinc/84/58/92/666845892.db2.gz KRMZMQWYYSXXNE-UHFFFAOYSA-N 0 3 311.382 0.778 20 10 DCCDHN CN(C)c1ccc(CNC(=O)NC[C@@]2(O)CCN(C)C2)cc1F ZINC000763026272 668392467 /nfs/dbraw/zinc/39/24/67/668392467.db2.gz PHAPXHWRPJHUBK-INIZCTEOSA-N 0 3 324.400 0.758 20 10 DCCDHN COc1ccc(N(C)CCN(C)S(=O)(=O)C2CNC2)cc1 ZINC000923650715 668472278 /nfs/dbraw/zinc/47/22/78/668472278.db2.gz AVIFQYUXWXYMDG-UHFFFAOYSA-N 0 3 313.423 0.365 20 10 DCCDHN COc1c([O-])c(C[NH2+]C[C@]2(O)CCN(C)C2)ccc1[N+](=O)[O-] ZINC000775069779 668855513 /nfs/dbraw/zinc/85/55/13/668855513.db2.gz TXCJOINUVFYIHK-CQSZACIVSA-N 0 3 311.338 0.465 20 10 DCCDHN COc1cccc([O-])c1C[NH2+]C1CC(NS(C)(=O)=O)C1 ZINC000800890286 670103833 /nfs/dbraw/zinc/10/38/33/670103833.db2.gz DIRSKFRTANWHDP-UHFFFAOYSA-N 0 3 300.380 0.571 20 10 DCCDHN COc1cccc([O-])c1C[NH2+]CCCN1CCC[C@H]1C(N)=O ZINC000858224728 670981368 /nfs/dbraw/zinc/98/13/68/670981368.db2.gz PWYNYWYRRLNPNI-ZDUSSCGKSA-N 0 3 307.394 0.830 20 10 DCCDHN CN(C)c1ccc([C@@H](N)CNC(=O)CCS(C)(=O)=O)cc1 ZINC000852791751 671160712 /nfs/dbraw/zinc/16/07/12/671160712.db2.gz LSDQDSOLWGVEED-ZDUSSCGKSA-N 0 3 313.423 0.303 20 10 DCCDHN O=C1CC[C@@H]2C[N@H+](Cc3cc4c(cc3[O-])OC[C@@H]4O)CC[C@@H]2N1 ZINC000853558977 671245322 /nfs/dbraw/zinc/24/53/22/671245322.db2.gz QZGOASGXXJTDLH-DGFSRKRXSA-N 0 3 318.373 0.919 20 10 DCCDHN O=C1CC[C@@H]2C[N@@H+](Cc3cc4c(cc3[O-])OC[C@@H]4O)CC[C@@H]2N1 ZINC000853558977 671245325 /nfs/dbraw/zinc/24/53/25/671245325.db2.gz QZGOASGXXJTDLH-DGFSRKRXSA-N 0 3 318.373 0.919 20 10 DCCDHN CCN1CCC[C@@H]1CNC(=O)C(=O)NCCc1ccc(N)cc1 ZINC000842243396 671999815 /nfs/dbraw/zinc/99/98/15/671999815.db2.gz YQEYAVZLQBQFCQ-OAHLLOKOSA-N 0 3 318.421 0.528 20 10 DCCDHN COc1cccc([C@H](C)NCC(=O)N2CCN(C)CC2)c1O ZINC000846141481 672296885 /nfs/dbraw/zinc/29/68/85/672296885.db2.gz JTWAHPFJILWHEK-LBPRGKRZSA-N 0 3 307.394 0.825 20 10 DCCDHN COc1cccc([C@@H](C)NCCS(=O)(=O)N(C)C)c1O ZINC000846171349 672299244 /nfs/dbraw/zinc/29/92/44/672299244.db2.gz RXMHXMBKFJFDBG-SNVBAGLBSA-N 0 3 302.396 0.943 20 10 DCCDHN COc1ccc(CNCC(=O)N2CCN(C)CC2)c(O)c1OC ZINC000892714803 685433485 /nfs/dbraw/zinc/43/34/85/685433485.db2.gz TURDUSYILMXPII-UHFFFAOYSA-N 0 3 323.393 0.273 20 10 DCCDHN COC(=O)[C@H]1CN(Cc2cc(Cl)c(OC)cc2[O-])C[C@H]1[NH3+] ZINC001236348309 770001402 /nfs/dbraw/zinc/00/14/02/770001402.db2.gz CJORHHVHFCOPCK-GXSJLCMTSA-N 0 3 314.769 0.986 20 10 DCCDHN COc1cc(CN2CC[C@H](O)[C@@](C)(CO)C2)c(O)c(OC)c1 ZINC001237670223 770073046 /nfs/dbraw/zinc/07/30/46/770073046.db2.gz QWBJZSPVBSKNOO-GOEBONIOSA-N 0 3 311.378 0.975 20 10 DCCDHN COCCNC(=O)[C@@H]1C[C@@H]2[C@@H](CC[N@@H+]2Cc2ccccc2[O-])O1 ZINC001203551548 772913510 /nfs/dbraw/zinc/91/35/10/772913510.db2.gz HUZAPUVTTVSTAP-BMFZPTHFSA-N 0 3 320.389 0.887 20 10 DCCDHN COCCNC(=O)[C@@H]1C[C@@H]2[C@@H](CC[N@H+]2Cc2ccccc2[O-])O1 ZINC001203551548 772913511 /nfs/dbraw/zinc/91/35/11/772913511.db2.gz HUZAPUVTTVSTAP-BMFZPTHFSA-N 0 3 320.389 0.887 20 10 DCCDHN O=C(Nc1nnco1)[C@@]12C[C@@H]1C[N@@H+](Cc1ccc(O)cc1[O-])C2 ZINC001277192646 944698056 /nfs/dbraw/zinc/69/80/56/944698056.db2.gz RZFXGLACPFKPMK-MEBBXXQBSA-N 0 3 316.317 0.941 20 10 DCCDHN O=C(Nc1nnco1)[C@@]12C[C@@H]1C[N@H+](Cc1ccc(O)cc1[O-])C2 ZINC001277192646 944698071 /nfs/dbraw/zinc/69/80/71/944698071.db2.gz RZFXGLACPFKPMK-MEBBXXQBSA-N 0 3 316.317 0.941 20 10 DCCDHN Cc1ccc(CN2CCn3c(nnc3C(N)=O)C[C@@H]2C)c(O)c1 ZINC001277569456 944882754 /nfs/dbraw/zinc/88/27/54/944882754.db2.gz ZCZLXOHDGVSUTC-NSHDSACASA-N 0 3 315.377 0.838 20 10 DCCDHN COC(=O)Cc1ccc(C[N@@H+]2CCOC[C@@](C)(O)C2)c([O-])c1 ZINC001249178429 945624416 /nfs/dbraw/zinc/62/44/16/945624416.db2.gz RDJHHRYALANKRL-INIZCTEOSA-N 0 3 309.362 0.691 20 10 DCCDHN COC(=O)Cc1ccc(C[N@H+]2CCOC[C@@](C)(O)C2)c([O-])c1 ZINC001249178429 945624420 /nfs/dbraw/zinc/62/44/20/945624420.db2.gz RDJHHRYALANKRL-INIZCTEOSA-N 0 3 309.362 0.691 20 10 DCCDHN COc1ccc(N2CC[C@H](NC(=O)[C@@H]3CNCCN3C)C2)cc1 ZINC001263154495 947814934 /nfs/dbraw/zinc/81/49/34/947814934.db2.gz UWPHCGNSVBCKOS-BBRMVZONSA-N 0 3 318.421 0.294 20 10 DCCDHN O=C(NCc1c([O-])cccc1F)c1cn(C2CC[NH2+]CC2)nn1 ZINC001341125275 953211916 /nfs/dbraw/zinc/21/19/16/953211916.db2.gz 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302.396 0.772 20 10 DCCDHN CN(C)c1ccc([C@@H](CNC(=O)Cc2nc[nH]n2)N(C)C)cc1 ZINC000891250108 658084639 /nfs/dbraw/zinc/08/46/39/658084639.db2.gz UPFVKBMILFVNAT-CQSZACIVSA-N 0 3 316.409 0.832 20 10 DCCDHN CN(C)c1ccc([C@H](CNC(=O)C2(C(N)=O)CC2)N(C)C)cc1 ZINC000891253986 658091768 /nfs/dbraw/zinc/09/17/68/658091768.db2.gz VKHIJCKOEYGVBK-AWEZNQCLSA-N 0 3 318.421 0.737 20 10 DCCDHN COc1ccc(O)c([C@H](C)NCC(=O)N2CCN(C)CC2)c1 ZINC000182344426 659116898 /nfs/dbraw/zinc/11/68/98/659116898.db2.gz RCDCPPUFLYQAFQ-LBPRGKRZSA-N 0 3 307.394 0.825 20 10 DCCDHN COc1ccc(CN[C@@H]2C[C@H](C)N(C(=O)C(N)=O)C2)cc1C ZINC000989400312 662910508 /nfs/dbraw/zinc/91/05/08/662910508.db2.gz XCMOTDSATQIULU-WCQYABFASA-N 0 3 305.378 0.568 20 10 DCCDHN O=C1COC[C@@]2(C[NH2+][C@@H]3CCc4cccc([O-])c43)COCCN12 ZINC000866552888 667380763 /nfs/dbraw/zinc/38/07/63/667380763.db2.gz CTGVFCRNZLYNRW-CXAGYDPISA-N 0 3 318.373 0.597 20 10 DCCDHN COCC[C@@H](N)C(=O)NCc1ccc(N2CCOCC2)cc1 ZINC000884191629 667493972 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