smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN1C[C@H](C(=O)NCc2ccc(F)cc2)OC2(CC[NH2+]CC2)C1 ZINC000306131365 529824761 /nfs/dbraw/zinc/82/47/61/529824761.db2.gz KCLVAEVJNFYMBY-OAHLLOKOSA-N 1 1 321.396 0.895 40 0 DCABMO C[N@H+]1CCC[C@@H](c2cnc(N3CCC(C(N)=O)CC3)cn2)C1 ZINC000072364955 191134315 /nfs/dbraw/zinc/13/43/15/191134315.db2.gz ITEYYABVGKTWOS-CYBMUJFWSA-N 1 1 303.410 0.988 40 0 DCABMO CS(=O)(=O)N1CC[C@](O)(C[N@H+]2CCc3ccccc3C2)C1 ZINC000072369226 191139381 /nfs/dbraw/zinc/13/93/81/191139381.db2.gz AQFGTKUWFUWCPB-HNNXBMFYSA-N 1 1 310.419 0.441 40 0 DCABMO C[N@@H+]1CCC[C@@H]1c1cncc(C(=O)N2CCC(C(N)=O)CC2)n1 ZINC000072387147 191145402 /nfs/dbraw/zinc/14/54/02/191145402.db2.gz DSGVWBQUKAYIIZ-CQSZACIVSA-N 1 1 317.393 0.581 40 0 DCABMO C[N@H+]1CCC[C@@H]1c1cncc(C(=O)N2CCC(C(N)=O)CC2)n1 ZINC000072387147 191145404 /nfs/dbraw/zinc/14/54/04/191145404.db2.gz DSGVWBQUKAYIIZ-CQSZACIVSA-N 1 1 317.393 0.581 40 0 DCABMO CS(=O)(=O)N[C@@H]1C[N@@H+](Cc2cccc3ccccc32)C[C@H]1O ZINC000257300264 203025962 /nfs/dbraw/zinc/02/59/62/203025962.db2.gz RTRBELNVRJJRJU-HZPDHXFCSA-N 1 1 320.414 0.934 40 0 DCABMO CC(=O)N1CC2(C[C@@]1(C)CO)CC[NH+](Cc1ncc[nH]1)CC2 ZINC000257311323 203037066 /nfs/dbraw/zinc/03/70/66/203037066.db2.gz UIYHAARVNZIMED-HNNXBMFYSA-N 1 1 306.410 0.995 40 0 DCABMO CCN1CC2(C1)CN(C(=O)c1ccccc1)C[C@H]1C[C@@H](O)C[N@H+]12 ZINC000514290248 257215146 /nfs/dbraw/zinc/21/51/46/257215146.db2.gz VOZORVDGKVPIRT-HZPDHXFCSA-N 1 1 315.417 0.652 40 0 biogenic,in-vitro DCABMO CCN1CC2(C1)CN(C(=O)c1ccccc1)C[C@H]1C[C@@H](O)C[N@@H+]12 ZINC000514290248 257215148 /nfs/dbraw/zinc/21/51/48/257215148.db2.gz VOZORVDGKVPIRT-HZPDHXFCSA-N 1 1 315.417 0.652 40 0 biogenic,in-vitro DCABMO CC[N@H+]1CCC[C@@H]1CNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000012362097 395687388 /nfs/dbraw/zinc/68/73/88/395687388.db2.gz JIZOYWILBJVMIL-SNVBAGLBSA-N 1 1 324.406 0.619 40 0 DCABMO Cn1ccnc1C(=O)NC[C@@H]1OC[C@H]2C[N@@H+](CC3CC3)CC[C@@H]12 ZINC000096185333 395747585 /nfs/dbraw/zinc/74/75/85/395747585.db2.gz FINBABQQKUEXBD-KFWWJZLASA-N 1 1 318.421 0.897 40 0 DCABMO Cn1cc(C(=O)N[C@H]2C[N@@H+]([C@@H]3CCOC3)[C@@H]3CCCO[C@@H]32)cn1 ZINC000096186880 395747907 /nfs/dbraw/zinc/74/79/07/395747907.db2.gz ALZYCEAWSAZNGV-LXTVHRRPSA-N 1 1 320.393 0.171 40 0 DCABMO CN(C)C(=O)COCc1cncc2c1CC[N@@H+]([C@H]1CCOC1)C2 ZINC000096189392 395748511 /nfs/dbraw/zinc/74/85/11/395748511.db2.gz AHFXWOZDOXYNEM-HNNXBMFYSA-N 1 1 319.405 0.833 40 0 DCABMO CN(C)C(=O)COCc1cncc2c1CC[N@H+]([C@H]1CCOC1)C2 ZINC000096189392 395748512 /nfs/dbraw/zinc/74/85/12/395748512.db2.gz AHFXWOZDOXYNEM-HNNXBMFYSA-N 1 1 319.405 0.833 40 0 DCABMO Cn1cc(C[NH+]2CCC3(CCCN3S(C)(=O)=O)CC2)cn1 ZINC000096049345 395741057 /nfs/dbraw/zinc/74/10/57/395741057.db2.gz NGGQMPZZFUZKGY-UHFFFAOYSA-N 1 1 312.439 0.810 40 0 DCABMO O=C([C@@H]1C[N@@H+](CC2CC2)CC12CCOCC2)N1CCOCC1 ZINC000096052234 395741450 /nfs/dbraw/zinc/74/14/50/395741450.db2.gz IZSIIXYLZWVIGH-HNNXBMFYSA-N 1 1 308.422 0.984 40 0 DCABMO CNC(=O)CO[C@H]1CO[C@]2(C1)CCC[N@@H+](Cc1cccnc1)C2 ZINC000096073542 395743022 /nfs/dbraw/zinc/74/30/22/395743022.db2.gz UHJXNMAQHYXALH-WBVHZDCISA-N 1 1 319.405 0.968 40 0 DCABMO CC[N@@H+]1CCN(C)C(=O)C12CCN(c1cc(OC)ncn1)CC2 ZINC000096077199 395743526 /nfs/dbraw/zinc/74/35/26/395743526.db2.gz BTBNNWTUEPVQRA-UHFFFAOYSA-N 1 1 319.409 0.618 40 0 DCABMO CC[N@H+]1CCN(C)C(=O)C12CCN(c1cc(OC)ncn1)CC2 ZINC000096077199 395743527 /nfs/dbraw/zinc/74/35/27/395743527.db2.gz BTBNNWTUEPVQRA-UHFFFAOYSA-N 1 1 319.409 0.618 40 0 DCABMO CC(C)C[N@H+]1CCNC(=O)C12CCN(Cc1nccn1C)CC2 ZINC000096230169 395750872 /nfs/dbraw/zinc/75/08/72/395750872.db2.gz FHOFXUXRBAHYOK-UHFFFAOYSA-N 1 1 319.453 0.843 40 0 DCABMO CC[NH+]1CCN(C(=O)c2c(Br)cnn2C)CC1 ZINC000055009906 395908927 /nfs/dbraw/zinc/90/89/27/395908927.db2.gz VJQQBLPKZAGEOX-UHFFFAOYSA-N 1 1 301.188 0.960 40 0 DCABMO Cc1ccnc([C@H]2CC[N@H+](C3CCN(S(C)(=O)=O)CC3)C2)n1 ZINC000257214670 396039360 /nfs/dbraw/zinc/03/93/60/396039360.db2.gz CMYPYGPMKRYWNB-ZDUSSCGKSA-N 1 1 324.450 0.998 40 0 DCABMO Cc1cccnc1C(=O)N(C)[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257242530 396042601 /nfs/dbraw/zinc/04/26/01/396042601.db2.gz ICZDXDAGAFTNBO-IIAWOOMASA-N 1 1 319.405 0.686 40 0 DCABMO C[N@H+]1[C@H]2C[C@@]3(C)[C@@H]1CC[C@@H](CN(C(=O)c1ncccn1)C2)[C@H]3O ZINC000257266425 396045058 /nfs/dbraw/zinc/04/50/58/396045058.db2.gz MCYYUSLHBZUVGK-CGEFAEBTSA-N 1 1 316.405 0.782 40 0 DCABMO CCC[N@@H+]1C[C@H]2[C@@H](C1)C(=O)NC21CCN(c2cnccn2)CC1 ZINC000585106094 396639263 /nfs/dbraw/zinc/63/92/63/396639263.db2.gz LGFSELSSZSTJOL-KGLIPLIRSA-N 1 1 315.421 0.903 40 0 DCABMO C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CC[NH+](C)CC1 ZINC000069131528 415398715 /nfs/dbraw/zinc/39/87/15/415398715.db2.gz FRLAMFHFLNRVJR-LBPRGKRZSA-N 1 1 311.407 0.127 40 0 DCABMO CC(C)[N@H+]1CCO[C@]2(C1)COCCN(Cc1cnn(C)c1)C2 ZINC000096228944 415574661 /nfs/dbraw/zinc/57/46/61/415574661.db2.gz PLQCURFAOXVDLK-MRXNPFEDSA-N 1 1 308.426 0.732 40 0 DCABMO CN1CC[N@H+](C)C2(CCN(C(=O)CC(F)(F)F)CC2)C1=O ZINC000096230024 415576887 /nfs/dbraw/zinc/57/68/87/415576887.db2.gz GQUWEYVDJSODTO-UHFFFAOYSA-N 1 1 307.316 0.704 40 0 DCABMO CN1CC[N@@H+](C)C2(CCN(C(=O)CC(F)(F)F)CC2)C1=O ZINC000096230024 415576892 /nfs/dbraw/zinc/57/68/92/415576892.db2.gz GQUWEYVDJSODTO-UHFFFAOYSA-N 1 1 307.316 0.704 40 0 DCABMO Cc1[nH+]ccn1CC(=O)N1CCO[C@@H](c2ccnc(C)n2)C1 ZINC000257229258 416334829 /nfs/dbraw/zinc/33/48/29/416334829.db2.gz FXJOZXFQOGITDG-CQSZACIVSA-N 1 1 301.350 0.890 40 0 DCABMO CCOc1cccc(N2CC[NH+](C[C@@](C)(O)C(C)=O)CC2)n1 ZINC000331297629 273709085 /nfs/dbraw/zinc/70/90/85/273709085.db2.gz DAHXKKLIXXRGDT-MRXNPFEDSA-N 1 1 307.394 0.942 40 0 DCABMO CN1c2ncccc2S(=O)(=O)N(C)[C@@H]2C[N@H+](CC3CC3)C[C@H]21 ZINC000306141197 290322320 /nfs/dbraw/zinc/32/23/20/290322320.db2.gz VOCSPVVGTKZYMS-CHWSQXEVSA-N 1 1 322.434 0.615 40 0 DCABMO CC(=O)N1CC[N@H+](Cc2ccoc2)C[C@@]2(CC(=O)N(C)C2)C1 ZINC000097952732 332203502 /nfs/dbraw/zinc/20/35/02/332203502.db2.gz JJABJFSUBHBLMX-INIZCTEOSA-N 1 1 305.378 0.792 40 0 DCABMO CC(=O)N1CC[N@@H+](Cc2ccoc2)C[C@@]2(CC(=O)N(C)C2)C1 ZINC000097952732 332203504 /nfs/dbraw/zinc/20/35/04/332203504.db2.gz JJABJFSUBHBLMX-INIZCTEOSA-N 1 1 305.378 0.792 40 0 DCABMO CN1[C@@H]2C[N@H+](C3CCC(F)(F)CC3)C[C@@H]2OCCS1(=O)=O ZINC001534640221 1011600719 /nfs/dbraw/zinc/60/07/19/1011600719.db2.gz VRKKUGRFRBOZMB-NEPJUHHUSA-N 1 1 324.393 0.909 40 0 DCABMO CN1CC[NH+](C[C@H]2CC3(CCN(C(=O)C4CC4)CC3)O2)CC1 ZINC000306142438 529773075 /nfs/dbraw/zinc/77/30/75/529773075.db2.gz WZIOHRNARIGWGL-OAHLLOKOSA-N 1 1 307.438 0.794 40 0 DCABMO Cc1cc(CCC(=O)N(C)CCO)nc([C@@H]2CCC[N@@H+]2C)n1 ZINC000072366474 191135413 /nfs/dbraw/zinc/13/54/13/191135413.db2.gz MGPKONUXAXELRH-AWEZNQCLSA-N 1 1 306.410 0.935 40 0 DCABMO Cc1cc(CCC(=O)N(C)CCO)nc([C@@H]2CCC[N@H+]2C)n1 ZINC000072366474 191135415 /nfs/dbraw/zinc/13/54/15/191135415.db2.gz MGPKONUXAXELRH-AWEZNQCLSA-N 1 1 306.410 0.935 40 0 DCABMO C[N@@H+]1CCO[C@@](C)(C(=O)N2CCC(c3ccncn3)CC2)C1 ZINC000257277811 203006761 /nfs/dbraw/zinc/00/67/61/203006761.db2.gz NZMXYSOMCPGXST-MRXNPFEDSA-N 1 1 304.394 0.903 40 0 DCABMO C[N@H+]1CCO[C@@](C)(C(=O)N2CCC(c3ccncn3)CC2)C1 ZINC000257277811 203006764 /nfs/dbraw/zinc/00/67/64/203006764.db2.gz NZMXYSOMCPGXST-MRXNPFEDSA-N 1 1 304.394 0.903 40 0 DCABMO CNC(=O)[C@H]1CN(C(=O)CCc2c(C)noc2C)CC[N@@H+](C)C1 ZINC000257278943 203008473 /nfs/dbraw/zinc/00/84/73/203008473.db2.gz OEIKFSOBWWUJHF-CYBMUJFWSA-N 1 1 322.409 0.360 40 0 DCABMO CC(C)c1[nH+]ccn1CCC(=O)N1CCO[C@@](C)(C(N)=O)C1 ZINC000257287488 203013484 /nfs/dbraw/zinc/01/34/84/203013484.db2.gz PQFCYVNNGDMDAN-OAHLLOKOSA-N 1 1 308.382 0.499 40 0 DCABMO CN(C)C(=O)[C@H]1C[N@H+](C)CCN1C(=O)COc1ccccc1 ZINC000257336509 203057913 /nfs/dbraw/zinc/05/79/13/203057913.db2.gz YOTVSJXNCALJLZ-CQSZACIVSA-N 1 1 305.378 0.296 40 0 DCABMO CN(C)C(=O)[C@H]1C[N@@H+](C)CCN1C(=O)COc1ccccc1 ZINC000257336509 203057917 /nfs/dbraw/zinc/05/79/17/203057917.db2.gz YOTVSJXNCALJLZ-CQSZACIVSA-N 1 1 305.378 0.296 40 0 DCABMO CCOC[C@]1([NH3+])[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(C)(=O)=O ZINC000242750333 257120293 /nfs/dbraw/zinc/12/02/93/257120293.db2.gz ZLVDWJIAFJGQMO-MJBXVCDLSA-N 1 1 313.375 0.660 40 0 DCABMO C[NH2+]Cc1cc(N(C)C)nc([C@H]2CCCN2C(=O)CN(C)C)n1 ZINC000019760494 395690954 /nfs/dbraw/zinc/69/09/54/395690954.db2.gz CLMRIKGMZZRXJR-CYBMUJFWSA-N 1 1 320.441 0.487 40 0 DCABMO C[N@H+]1[C@@H](Cn2cccn2)C[C@@H]2CN(C(=O)[C@@H]3CCCO3)CC[C@@H]21 ZINC000096185682 395747869 /nfs/dbraw/zinc/74/78/69/395747869.db2.gz PFTYMSKWFCUJHT-WCVJEAGWSA-N 1 1 318.421 0.983 40 0 DCABMO c1cn2c(n1)C[N@H+](C[C@@H]1CCOC1)C[C@@H](Cn1cncn1)C2 ZINC000096188651 395748065 /nfs/dbraw/zinc/74/80/65/395748065.db2.gz HNRKBGOLJFDGBE-UONOGXRCSA-N 1 1 302.382 0.643 40 0 DCABMO c1cn2c(n1)C[N@@H+](C[C@@H]1CCOC1)C[C@@H](Cn1cncn1)C2 ZINC000096188651 395748066 /nfs/dbraw/zinc/74/80/66/395748066.db2.gz HNRKBGOLJFDGBE-UONOGXRCSA-N 1 1 302.382 0.643 40 0 DCABMO CN(C)C(=O)COC[C@H]1C[N@H+](C2CCC2)Cc2nnn(C)c21 ZINC000096198577 395748868 /nfs/dbraw/zinc/74/88/68/395748868.db2.gz WTTBAKAOTXHHMF-LLVKDONJSA-N 1 1 307.398 0.372 40 0 DCABMO O=C1CO[C@]2(CN1c1ccccn1)COCC[N@@H+](CC1CC1)C2 ZINC000096051376 395741478 /nfs/dbraw/zinc/74/14/78/395741478.db2.gz FFXRGTMMVVLHPM-QGZVFWFLSA-N 1 1 317.389 0.926 40 0 DCABMO Cc1cc(C[N@H+]2CC[C@]3(C[C@@H](OCC(=O)N(C)C)CO3)C2)no1 ZINC000096107702 395744420 /nfs/dbraw/zinc/74/44/20/395744420.db2.gz JNQHMHNFIAHTII-ZBFHGGJFSA-N 1 1 323.393 0.821 40 0 DCABMO Cc1cc(C[N@@H+]2CC[C@]3(C[C@@H](OCC(=O)N(C)C)CO3)C2)no1 ZINC000096107702 395744421 /nfs/dbraw/zinc/74/44/21/395744421.db2.gz JNQHMHNFIAHTII-ZBFHGGJFSA-N 1 1 323.393 0.821 40 0 DCABMO CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cnccn3)C[C@H]2[N@@H+]1C(C)C ZINC000096110681 395744656 /nfs/dbraw/zinc/74/46/56/395744656.db2.gz ZVDFEMPAWBZWTF-FPMFFAJLSA-N 1 1 317.393 0.146 40 0 DCABMO CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cnccn3)C[C@H]2[N@H+]1C(C)C ZINC000096110681 395744657 /nfs/dbraw/zinc/74/46/57/395744657.db2.gz ZVDFEMPAWBZWTF-FPMFFAJLSA-N 1 1 317.393 0.146 40 0 DCABMO CN(C)C(=O)NCc1nn(C)c2c1C[N@@H+](C1CCOCC1)C2 ZINC000096259103 395752006 /nfs/dbraw/zinc/75/20/06/395752006.db2.gz XOKCVZYHMVRGGF-UHFFFAOYSA-N 1 1 307.398 0.686 40 0 DCABMO CN(C)C(=O)NCc1nn(C)c2c1C[N@H+](C1CCOCC1)C2 ZINC000096259103 395752007 /nfs/dbraw/zinc/75/20/07/395752007.db2.gz XOKCVZYHMVRGGF-UHFFFAOYSA-N 1 1 307.398 0.686 40 0 DCABMO O=C1CCCN1C[C@@H]1Cn2ccnc2C[N@@H+](C[C@H]2CCOC2)C1 ZINC000107209592 395784821 /nfs/dbraw/zinc/78/48/21/395784821.db2.gz AMOUVZRXLRPKGM-CABCVRRESA-N 1 1 318.421 0.974 40 0 DCABMO CS(=O)(=O)N[C@@H]1COC[C@@H]2C[N@@H+](Cc3cccnc3)C[C@@H]21 ZINC000247499557 395974868 /nfs/dbraw/zinc/97/48/68/395974868.db2.gz FDVRACNPDJVJHV-MELADBBJSA-N 1 1 311.407 0.078 40 0 DCABMO O=C(Cc1cccs1)N1CC[C@@](O)(C[NH+]2CCOCC2)C1 ZINC000257203344 396037097 /nfs/dbraw/zinc/03/70/97/396037097.db2.gz APOXBHSWFMCVBO-OAHLLOKOSA-N 1 1 310.419 0.586 40 0 DCABMO 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/nfs/dbraw/zinc/64/33/03/396643303.db2.gz GNTCWDUJTHCVDL-MRXNPFEDSA-N 1 1 308.378 0.313 40 0 DCABMO CNc1ccc(Br)c2c1[C@H](N)[C@@H](O)[C@@H](O)[C@@H]2[NH3+] ZINC000575624205 397314382 /nfs/dbraw/zinc/31/43/82/397314382.db2.gz OYVJHHDPOVHJMG-VPOLOUISSA-N 1 1 302.172 0.226 40 0 DCABMO Cc1cnc(N2CCOC[C@@]3(CC[N@@H+](CCN(C)C)C3)C2)nc1 ZINC000096070354 415577936 /nfs/dbraw/zinc/57/79/36/415577936.db2.gz OOVFKKXGFYNSAN-QGZVFWFLSA-N 1 1 319.453 0.875 40 0 DCABMO Cc1cnc(N2CCOC[C@@]3(CC[N@H+](CCN(C)C)C3)C2)nc1 ZINC000096070354 415577945 /nfs/dbraw/zinc/57/79/45/415577945.db2.gz OOVFKKXGFYNSAN-QGZVFWFLSA-N 1 1 319.453 0.875 40 0 DCABMO CNC(=O)[C@@H]1C[C@H]2CN(C(=O)C3CCOCC3)C[C@H]2[N@H+]1C(C)C ZINC000096054247 415578615 /nfs/dbraw/zinc/57/86/15/415578615.db2.gz GJDKEPMLMHHNQP-SOUVJXGZSA-N 1 1 323.437 0.469 40 0 DCABMO CC[N@H+]1CCC[C@H]1CNC(=O)C(=O)NCc1ccccc1OC ZINC000298094422 415992099 /nfs/dbraw/zinc/99/20/99/415992099.db2.gz IUNJUSANADQCKX-AWEZNQCLSA-N 1 1 319.405 0.912 40 0 DCABMO 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40 0 DCABMO CC(=O)N1CC[N@@H+](CCC(F)(F)F)C[C@H](C(=O)N(C)C)C1 ZINC000257304696 278040529 /nfs/dbraw/zinc/04/05/29/278040529.db2.gz SMTHNTQZWVYMOL-NSHDSACASA-N 1 1 309.332 0.807 40 0 DCABMO CN(C)CC(=O)N1Cc2ccnn2C[C@H](C[NH+]2CCCCC2)C1 ZINC000248048614 282058000 /nfs/dbraw/zinc/05/80/00/282058000.db2.gz WXGDDGYUXGLYOX-OAHLLOKOSA-N 1 1 319.453 0.889 40 0 DCABMO Cc1[nH+]ccn1[C@@H]1CC[C@@H](NC(=O)c2ccnc(C)n2)[C@H]1O ZINC000257273969 203001726 /nfs/dbraw/zinc/00/17/26/203001726.db2.gz NIYZIYJYNMHPAK-MRVWCRGKSA-N 1 1 301.350 0.784 40 0 DCABMO C[NH+]1CCN(C[C@@]2(O)CCN(C(=O)c3ccc(F)cc3)C2)CC1 ZINC000257305159 203028956 /nfs/dbraw/zinc/02/89/56/203028956.db2.gz SORSAFACJBRQSY-KRWDZBQOSA-N 1 1 321.396 0.650 40 0 DCABMO CNC(=O)[C@@H]1CN(C(=O)CCc2ccc(F)cc2)CC[N@@H+](C)C1 ZINC000257294262 203019187 /nfs/dbraw/zinc/01/91/87/203019187.db2.gz QTHLHCGDHPFGQF-AWEZNQCLSA-N 1 1 321.396 0.895 40 0 DCABMO CN(C)S(=O)(=O)N1CCC[C@H]1c1cc(C[NH+](C)C)n(C)n1 ZINC000019710072 182137352 /nfs/dbraw/zinc/13/73/52/182137352.db2.gz SLMMMNOOEQOBIH-ZDUSSCGKSA-N 1 1 315.443 0.425 40 0 DCABMO COCC[N@H+]1CC2(C[C@@H]1COC)CCN(C(=O)COC)CC2 ZINC000096207475 285008963 /nfs/dbraw/zinc/00/89/63/285008963.db2.gz WCWMJOFNFVXKGS-CQSZACIVSA-N 1 1 314.426 0.609 40 0 DCABMO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1([NH3+])COC ZINC000252515889 257106676 /nfs/dbraw/zinc/10/66/76/257106676.db2.gz OIQCYFAQKFLRSR-MGPQQGTHSA-N 1 1 313.375 0.660 40 0 DCABMO CC[N@H+]1C[C@H]2C[C@@H](O)CN2C2(CN(C(=O)c3cccnc3)C2)C1 ZINC000514289763 257215428 /nfs/dbraw/zinc/21/54/28/257215428.db2.gz OKNTVMBNAYFQMX-HUUCEWRRSA-N 1 1 316.405 0.047 40 0 biogenic,in-vitro DCABMO O=C(N[C@H]1C[N@@H+]([C@@H]2CCOC2)[C@@H]2CCCO[C@@H]21)c1cnccn1 ZINC000096186918 395747609 /nfs/dbraw/zinc/74/76/09/395747609.db2.gz YAOSXJKLYJVNTR-FAAHXZRKSA-N 1 1 318.377 0.227 40 0 DCABMO Cc1ccc(C[N@H+]2C[C@@H]3COC[C@@H](NS(C)(=O)=O)[C@@H]3C2)o1 ZINC000096186832 395747957 /nfs/dbraw/zinc/74/79/57/395747957.db2.gz QMVFPGVEOVVQDD-MRVWCRGKSA-N 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395790909 /nfs/dbraw/zinc/79/09/09/395790909.db2.gz XPMSHJNSGSLVSK-ARFHVFGLSA-N 1 1 317.389 0.530 40 0 DCABMO C[N@H+]1C[C@@H]2CN(Cc3ccccc3)CCN2C[C@@H](C(=O)[O-])C1 ZINC000248029042 395981530 /nfs/dbraw/zinc/98/15/30/395981530.db2.gz NPTSVSYMNJMIAH-JKSUJKDBSA-N 1 1 303.406 0.819 40 0 DCABMO CCOc1ccccc1C[N@@H+]1C[C@@H](O)[C@H](NC(=O)COC)C1 ZINC000257225825 396039558 /nfs/dbraw/zinc/03/95/58/396039558.db2.gz FHZNVPAQFPQWOO-ZIAGYGMSSA-N 1 1 308.378 0.393 40 0 DCABMO CCOc1ccccc1C[N@H+]1C[C@@H](O)[C@H](NC(=O)COC)C1 ZINC000257225825 396039561 /nfs/dbraw/zinc/03/95/61/396039561.db2.gz FHZNVPAQFPQWOO-ZIAGYGMSSA-N 1 1 308.378 0.393 40 0 DCABMO CC(=O)N1CC[NH2+]C[C@@H]1C(=O)N(C)CCOc1ccccc1F ZINC000257226524 396039850 /nfs/dbraw/zinc/03/98/50/396039850.db2.gz FKZGSMNKBRUTHN-CQSZACIVSA-N 1 1 323.368 0.483 40 0 DCABMO CC(=O)N1CC[N@@H+](C)C[C@@H]1C(=O)NCCOc1ccccc1 ZINC000257223062 396040110 /nfs/dbraw/zinc/04/01/10/396040110.db2.gz DVTAUFMKKULBRF-OAHLLOKOSA-N 1 1 305.378 0.344 40 0 DCABMO CC(=O)N1CC[N@H+](C)C[C@@H]1C(=O)NCCOc1ccccc1 ZINC000257223062 396040112 /nfs/dbraw/zinc/04/01/12/396040112.db2.gz DVTAUFMKKULBRF-OAHLLOKOSA-N 1 1 305.378 0.344 40 0 DCABMO Cn1cccc1C(=O)N[C@@H]1CCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257257153 396044264 /nfs/dbraw/zinc/04/42/64/396044264.db2.gz KOGUTWSYKBYXNZ-UMVBOHGHSA-N 1 1 307.394 0.369 40 0 DCABMO Cc1nc([C@H]2C[N@H+](CC3(O)CCOCC3)CCO2)cc(=O)[nH]1 ZINC000257266340 396045354 /nfs/dbraw/zinc/04/53/54/396045354.db2.gz MCOYPGWQDDUULC-CYBMUJFWSA-N 1 1 309.366 0.405 40 0 DCABMO Cc1nc([C@H]2C[N@@H+](CC3(O)CCOCC3)CCO2)cc(=O)[nH]1 ZINC000257266340 396045357 /nfs/dbraw/zinc/04/53/57/396045357.db2.gz MCOYPGWQDDUULC-CYBMUJFWSA-N 1 1 309.366 0.405 40 0 DCABMO NC(=O)C[C@]1(O)COCC[N@@H+](Cc2cccc3cccnc32)C1 ZINC000585281066 396645639 /nfs/dbraw/zinc/64/56/39/396645639.db2.gz SFBXNSZBQBXEHU-QGZVFWFLSA-N 1 1 315.373 0.674 40 0 DCABMO Cc1noc([C@@H]2CNC(=O)[C@@H]3CC[N@H+]([C@H]4CCOC4)CC[C@@H]32)n1 ZINC000096066432 415575419 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CN(C)C(=O)NC[C@H]1C[N@H+](CC2CCOCC2)Cc2ccnn21 ZINC000306122970 231083439 /nfs/dbraw/zinc/08/34/39/231083439.db2.gz AAZYXBFCCDGYRO-HNNXBMFYSA-N 1 1 321.425 0.938 40 0 DCABMO CN(C)C(=O)NC[C@H]1C[N@@H+](CC2CCOCC2)Cc2ccnn21 ZINC000306122970 231083441 /nfs/dbraw/zinc/08/34/41/231083441.db2.gz AAZYXBFCCDGYRO-HNNXBMFYSA-N 1 1 321.425 0.938 40 0 DCABMO CC(=O)N1CC[N@@H+](Cc2cccc(C)n2)C[C@H](C(=O)N(C)C)C1 ZINC000257292925 203017846 /nfs/dbraw/zinc/01/78/46/203017846.db2.gz QNMHKVSXHGTACJ-HNNXBMFYSA-N 1 1 318.421 0.759 40 0 DCABMO CNC(=O)[C@H]1CN(C(=O)CCc2ccc(F)cc2)CC[N@@H+](C)C1 ZINC000257294263 203018912 /nfs/dbraw/zinc/01/89/12/203018912.db2.gz QTHLHCGDHPFGQF-CQSZACIVSA-N 1 1 321.396 0.895 40 0 DCABMO Cc1n[nH]cc1C[N@H+]1CC[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)CC1 ZINC000257312100 203036504 /nfs/dbraw/zinc/03/65/04/203036504.db2.gz UMNPTFXJZJKGRL-STQMWFEESA-N 1 1 319.365 0.178 40 0 DCABMO O=C(N[C@@H]1C[N@@H+](CCOc2ccccc2)C[C@H]1O)c1ccn[nH]1 ZINC000257325134 203049131 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Cc1noc(C)c1C[N@H+]1C[C@H](OCC(=O)N(C)C)[C@H]2COC[C@H]21 ZINC000107201216 415658678 /nfs/dbraw/zinc/65/86/78/415658678.db2.gz GBBAULANOYSIGJ-ZNMIVQPWSA-N 1 1 323.393 0.595 40 0 DCABMO Cc1noc(C)c1C[N@@H+]1C[C@H](OCC(=O)N(C)C)[C@H]2COC[C@H]21 ZINC000107201216 415658686 /nfs/dbraw/zinc/65/86/86/415658686.db2.gz GBBAULANOYSIGJ-ZNMIVQPWSA-N 1 1 323.393 0.595 40 0 DCABMO O=C(NCc1ccco1)C1=NO[C@]2(CC[N@@H+]([C@H]3CCOC3)C2)C1 ZINC000107231878 415659609 /nfs/dbraw/zinc/65/96/09/415659609.db2.gz UILZKAKRYUMPQN-BLLLJJGKSA-N 1 1 319.361 0.906 40 0 DCABMO O=C(NCc1ccco1)C1=NO[C@]2(CC[N@H+]([C@H]3CCOC3)C2)C1 ZINC000107231878 415659616 /nfs/dbraw/zinc/65/96/16/415659616.db2.gz UILZKAKRYUMPQN-BLLLJJGKSA-N 1 1 319.361 0.906 40 0 DCABMO CNC(=O)[C@H]1C[C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@@H]2[N@@H+]1C ZINC000107196931 415660589 /nfs/dbraw/zinc/66/05/89/415660589.db2.gz NZMODASMJYLJFZ-YUELXQCFSA-N 1 1 319.380 0.645 40 0 DCABMO CNC(=O)[C@H]1C[C@@H]2CN(C(=O)Cc3ccc(F)cc3)C[C@@H]2[N@H+]1C ZINC000107196931 415660596 /nfs/dbraw/zinc/66/05/96/415660596.db2.gz NZMODASMJYLJFZ-YUELXQCFSA-N 1 1 319.380 0.645 40 0 DCABMO CCOCC(=O)N1C[C@@H](O)[C@H]([N@@H+](CC)Cc2ccncc2)C1 ZINC000257241865 416334977 /nfs/dbraw/zinc/33/49/77/416334977.db2.gz HZYUFUVWMFPBAL-HUUCEWRRSA-N 1 1 307.394 0.512 40 0 DCABMO C[N@H+]1CCN(C(=O)C2(c3ccccc3F)CC2)C[C@H](C(N)=O)C1 ZINC000257283514 416335027 /nfs/dbraw/zinc/33/50/27/416335027.db2.gz OYQZODZCNVYQIZ-GFCCVEGCSA-N 1 1 319.380 0.733 40 0 DCABMO CN(C)C(=O)[C@H]1C[N@H+](C)CCN1C(=O)CCc1ccccc1 ZINC000257241874 416335093 /nfs/dbraw/zinc/33/50/93/416335093.db2.gz HZZQPLOWKITOCT-OAHLLOKOSA-N 1 1 303.406 0.850 40 0 DCABMO CN(C)C(=O)[C@H]1C[N@@H+](C)CCN1C(=O)CCc1ccccc1 ZINC000257241874 416335094 /nfs/dbraw/zinc/33/50/94/416335094.db2.gz HZZQPLOWKITOCT-OAHLLOKOSA-N 1 1 303.406 0.850 40 0 DCABMO CNC(=O)[C@@H]1CN(C(=O)c2noc3c2CCCC3)CC[N@@H+](C)C1 ZINC000257344352 416335222 /nfs/dbraw/zinc/33/52/22/416335222.db2.gz ZWVMZHNMURNDPT-NSHDSACASA-N 1 1 320.393 0.303 40 0 DCABMO COCC[N@H+]1CC[C@@]2(C1)COCCN(Cc1cnn(C)c1)C2 ZINC000096062296 277226286 /nfs/dbraw/zinc/22/62/86/277226286.db2.gz LROAZFVIKLMTLN-INIZCTEOSA-N 1 1 308.426 0.591 40 0 DCABMO C[N@H+]1[C@@H](Cn2cccn2)C[C@@H]2CN(C(=O)[C@H]3CCCO3)CC[C@@H]21 ZINC000306135988 529831355 /nfs/dbraw/zinc/83/13/55/529831355.db2.gz PFTYMSKWFCUJHT-LVQVYYBASA-N 1 1 318.421 0.983 40 0 DCABMO C[N@@H+](CCC(=O)N1CCO[C@](C)(C(N)=O)C1)Cc1cccnc1 ZINC000072379794 191142741 /nfs/dbraw/zinc/14/27/41/191142741.db2.gz BCQFLNOHKQDTKB-INIZCTEOSA-N 1 1 320.393 0.006 40 0 DCABMO O=C(N[C@@H]1CCCC[C@@H]([NH+]2CCOCC2)[C@@H]1O)c1cnco1 ZINC000257275344 203003221 /nfs/dbraw/zinc/00/32/21/203003221.db2.gz NOYGTTMJWZEFJU-YRGRVCCFSA-N 1 1 309.366 0.409 40 0 DCABMO CN1CCN(C(=O)c2cncc([C@H]3CCC[N@@H+](C)C3)n2)CC1 ZINC000257275277 203003654 /nfs/dbraw/zinc/00/36/54/203003654.db2.gz NOQVLLCMVZPAJR-ZDUSSCGKSA-N 1 1 303.410 0.673 40 0 DCABMO C[NH+](C)Cc1c[nH]c([C@H]2CCN(C(=O)c3cnccn3)C2)n1 ZINC000257328078 203051409 /nfs/dbraw/zinc/05/14/09/203051409.db2.gz XEAIYQAHSFOMHP-NSHDSACASA-N 1 1 300.366 0.891 40 0 DCABMO C[NH+](C)Cc1cnc([C@H]2CCN(C(=O)c3cnccn3)C2)[nH]1 ZINC000257328078 203051412 /nfs/dbraw/zinc/05/14/12/203051412.db2.gz XEAIYQAHSFOMHP-NSHDSACASA-N 1 1 300.366 0.891 40 0 DCABMO Cn1ccc(C(=O)N2C[C@@H](O)[C@H]([NH+]3CCC(F)(F)CC3)C2)n1 ZINC000257313977 203038806 /nfs/dbraw/zinc/03/88/06/203038806.db2.gz UUXLPWWOZDJYFA-VXGBXAGGSA-N 1 1 314.336 0.337 40 0 DCABMO Cc1ccc(C(=O)N[C@@H]2CC[C@@H]([NH+]3CCOCC3)[C@@H]2O)cc1 ZINC000257319325 203042208 /nfs/dbraw/zinc/04/22/08/203042208.db2.gz VRWWTVSLFAHBDM-BZUAXINKSA-N 1 1 304.390 0.949 40 0 DCABMO C[N@H+]1[C@H]2C[C@@]3(C)[C@@H]1CC[C@@H](CN(C(=O)c1ncc[nH]1)C2)[C@H]3O ZINC000257317952 203043212 /nfs/dbraw/zinc/04/32/12/203043212.db2.gz VLWPOSSSYNIFIR-BLXSCJOCSA-N 1 1 304.394 0.715 40 0 DCABMO Cc1ccc(C(=O)N2CC[C@](O)(C[NH+]3CCOCC3)C2)cn1 ZINC000257325565 203048994 /nfs/dbraw/zinc/04/89/94/203048994.db2.gz WTNQTQFBBGWOFD-INIZCTEOSA-N 1 1 305.378 0.299 40 0 DCABMO Cc1[nH+]ccn1CC(=O)NC[C@@]1(O)CCN(c2ccccn2)C1 ZINC000257326534 203050375 /nfs/dbraw/zinc/05/03/75/203050375.db2.gz WXOPHDZUPUUVLX-INIZCTEOSA-N 1 1 315.377 0.344 40 0 DCABMO Cc1[nH+]ccn1CC(=O)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 ZINC000257336704 203058266 /nfs/dbraw/zinc/05/82/66/203058266.db2.gz YPRBHPXEXPTJGD-HUUCEWRRSA-N 1 1 319.336 0.981 40 0 DCABMO C[N@H+]1[C@H]2C[C@@]3(C)[C@@H]1CCC[C@H]3N(C(=O)Cn1cccnc1=O)C2 ZINC000257340535 203063534 /nfs/dbraw/zinc/06/35/34/203063534.db2.gz ZGPPPVDRUYMXHR-ZJOBFFGXSA-N 1 1 316.405 0.717 40 0 DCABMO CNC(=O)[C@H]1CN(C(=O)c2ccc3c(c2)CCC3)CC[N@@H+](C)C1 ZINC000257344841 203066299 /nfs/dbraw/zinc/06/62/99/203066299.db2.gz ZYVFADQNLDNSJS-MRXNPFEDSA-N 1 1 315.417 0.925 40 0 DCABMO O=[N+]1C2CCc3nonc3[C@H]2[C@H]2CCC[C@@]21N1CCOCC1 ZINC000019332263 182116470 /nfs/dbraw/zinc/11/64/70/182116470.db2.gz VUVWTFLFMZIMLX-DGFSRKRXSA-N 1 1 304.350 0.893 40 0 DCABMO COCCNC(=O)C[NH+]1CCC([C@H]2CC=CCN(C)C2=O)CC1 ZINC000019698380 182137869 /nfs/dbraw/zinc/13/78/69/182137869.db2.gz FIOOUYMGINDUKE-OAHLLOKOSA-N 1 1 323.437 0.496 40 0 DCABMO COC(=O)C[C@H]1C[NH+]=C(N2CCc3ccccc3C2)NC1=O ZINC000019819361 182154322 /nfs/dbraw/zinc/15/43/22/182154322.db2.gz ZNLNDAFLMSQVBV-ZDUSSCGKSA-N 1 1 301.346 0.710 40 0 DCABMO C[NH+]1CCN(C[C@H](O)COCCOc2ccc(F)cc2)CC1 ZINC000041690239 183217703 /nfs/dbraw/zinc/21/77/03/183217703.db2.gz IKOKFYGNTCNMTL-HNNXBMFYSA-N 1 1 312.385 0.829 40 0 DCABMO COCC[N@H+]1CC2(C[C@H]1COC)CCN(C(=O)COC)CC2 ZINC000096207476 285008929 /nfs/dbraw/zinc/00/89/29/285008929.db2.gz WCWMJOFNFVXKGS-AWEZNQCLSA-N 1 1 314.426 0.609 40 0 DCABMO CC[N@H+]1C[C@@H]2C[C@@H](O)CN2C2(CN(C(=O)c3ccccc3)C2)C1 ZINC000514290303 257215025 /nfs/dbraw/zinc/21/50/25/257215025.db2.gz WQKYSDLFBHNGFK-JKSUJKDBSA-N 1 1 315.417 0.652 40 0 biogenic,in-vitro DCABMO O=C(c1cnc2sccn2c1=O)N1CC[N@H+]2CCC[C@H]2C1 ZINC000028232883 395695957 /nfs/dbraw/zinc/69/59/57/395695957.db2.gz ITDDXYYHEOOJKR-JTQLQIEISA-N 1 1 304.375 0.676 40 0 DCABMO O=C(c1ccnnc1)N1CC[N@H+]2C[C@H](OCC3CC3)C[C@H]2C1 ZINC000096183316 395747105 /nfs/dbraw/zinc/74/71/05/395747105.db2.gz OZGIEAXOAZVJBL-LSDHHAIUSA-N 1 1 302.378 0.802 40 0 DCABMO C[N@H+]1[C@@H](Cn2cccn2)C[C@@H]2CN(C(=O)[C@@H]3CCOC3)CC[C@@H]21 ZINC000096185680 395748082 /nfs/dbraw/zinc/74/80/82/395748082.db2.gz GMXXYJNEEXQEOB-FPCVCCKLSA-N 1 1 318.421 0.841 40 0 DCABMO Cn1cc(N2C[C@]3(COCC[N@@H+](CC4CC4)C3)OCC2=O)cn1 ZINC000096051442 395741336 /nfs/dbraw/zinc/74/13/36/395741336.db2.gz DWOYFQLXTFFMGT-MRXNPFEDSA-N 1 1 320.393 0.264 40 0 DCABMO CC[N@H+]1CCOC[C@]2(CCCN(C(=O)c3cn(C)cn3)C2)C1 ZINC000096076505 395743548 /nfs/dbraw/zinc/74/35/48/395743548.db2.gz PZRUSQLLRPCKLQ-MRXNPFEDSA-N 1 1 306.410 0.995 40 0 DCABMO CS(=O)(=O)NCc1noc2c1C[N@H+](C[C@@H]1CCOC1)CC2 ZINC000096259748 395752268 /nfs/dbraw/zinc/75/22/68/395752268.db2.gz AUCDDUOHFCGKJL-JTQLQIEISA-N 1 1 315.395 0.118 40 0 DCABMO CS(=O)(=O)NCc1noc2c1C[N@@H+](C[C@@H]1CCOC1)CC2 ZINC000096259748 395752269 /nfs/dbraw/zinc/75/22/69/395752269.db2.gz AUCDDUOHFCGKJL-JTQLQIEISA-N 1 1 315.395 0.118 40 0 DCABMO Cn1cc(C[N@@H+]2CCC3(CN(S(=O)(=O)C4CC4)C3)C2)cn1 ZINC000096202669 395749580 /nfs/dbraw/zinc/74/95/80/395749580.db2.gz LUKXLFYYXHWIKR-UHFFFAOYSA-N 1 1 310.423 0.420 40 0 DCABMO Cn1cc(C[N@H+]2CCC3(CN(S(=O)(=O)C4CC4)C3)C2)cn1 ZINC000096202669 395749582 /nfs/dbraw/zinc/74/95/82/395749582.db2.gz LUKXLFYYXHWIKR-UHFFFAOYSA-N 1 1 310.423 0.420 40 0 DCABMO O=C(N[C@@H]1CCC[C@@H]([NH+]2CCOCC2)[C@@H]1O)c1cscn1 ZINC000257253337 396043447 /nfs/dbraw/zinc/04/34/47/396043447.db2.gz JYMLTFCYKNRPQG-RAIGVLPGSA-N 1 1 311.407 0.487 40 0 DCABMO O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2ccccc2F)[C@@H]1O)C1CC1 ZINC000077263998 396216161 /nfs/dbraw/zinc/21/61/61/396216161.db2.gz HLKZOSXANHRZKJ-KFWWJZLASA-N 1 1 308.353 0.570 40 0 biogenic,in-vitro DCABMO CO[C@H]1CN(C(C)=O)C[C@@H]1CC(=O)NCCCn1cc[nH+]c1C ZINC000585281071 396645572 /nfs/dbraw/zinc/64/55/72/396645572.db2.gz SIGBCCZKNGOHOL-GJZGRUSLSA-N 1 1 322.409 0.581 40 0 DCABMO CCC[N@H+](Cc1cnc2ccccc2n1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291597 396648392 /nfs/dbraw/zinc/64/83/92/396648392.db2.gz QOHGGMWGJLSNCL-ZACQAIPSSA-N 1 1 317.389 0.962 40 0 DCABMO CCC[N@@H+](Cc1cnc2ccccc2n1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291597 396648395 /nfs/dbraw/zinc/64/83/95/396648395.db2.gz QOHGGMWGJLSNCL-ZACQAIPSSA-N 1 1 317.389 0.962 40 0 DCABMO COc1cc2c(cc1C[N@@H+]1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C)CCCC2 ZINC000585295340 396648407 /nfs/dbraw/zinc/64/84/07/396648407.db2.gz VUJVLLVBEQKXLE-PHTTXTFCSA-N 1 1 321.417 0.861 40 0 DCABMO C[C@H]1CCCC[C@@H]1NC(=O)C(=O)NCCC[NH+]1CCOCC1 ZINC000170369948 158374851 /nfs/dbraw/zinc/37/48/51/158374851.db2.gz ZQRQCQUEUBTEIZ-KBPBESRZSA-N 1 1 311.426 0.520 40 0 DCABMO O=C1CO[C@H]2C[N@H+](C3CCOCC3)C[C@H]2N1Cc1ccccn1 ZINC000067897161 415389125 /nfs/dbraw/zinc/38/91/25/415389125.db2.gz ATZNOAVVBJACSG-CVEARBPZSA-N 1 1 317.389 0.672 40 0 biogenic,in-vitro DCABMO O=C([C@@H]1COC[C@H]2C[N@@H+](Cc3cccnc3)C[C@H]21)N1CCCO1 ZINC000096038649 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biogenic,in-vitro DCABMO COCCn1nnnc1CN1CC[NH+](Cc2ccccc2)CC1 ZINC000035310874 395720237 /nfs/dbraw/zinc/72/02/37/395720237.db2.gz GGJRSLIMYTZMRV-UHFFFAOYSA-N 1 1 316.409 0.637 40 0 DCABMO CS(=O)(=O)NC[C@]12COC[C@H]1C[N@@H+](Cc1ccsc1)C2 ZINC000096108316 395744692 /nfs/dbraw/zinc/74/46/92/395744692.db2.gz WLLWSPXJWZACJT-OLZOCXBDSA-N 1 1 316.448 0.746 40 0 DCABMO COCC(=O)NC[C@]12COC[C@H]1C[N@@H+](Cc1ccsc1)C2 ZINC000096108392 395745266 /nfs/dbraw/zinc/74/52/66/395745266.db2.gz MRPZZMJYMONWHL-HIFRSBDPSA-N 1 1 310.419 0.959 40 0 DCABMO O=C([C@H]1CO[C@@H]2C[N@@H+](Cc3cccnc3)C[C@H]12)N1CCCO1 ZINC000096219433 395749832 /nfs/dbraw/zinc/74/98/32/395749832.db2.gz HGGYCZZBRFVYNO-QLFBSQMISA-N 1 1 303.362 0.692 40 0 DCABMO Cn1cc(C[N@H+]2CCCC23CCN(S(C)(=O)=O)CC3)cn1 ZINC000096227990 395750581 /nfs/dbraw/zinc/75/05/81/395750581.db2.gz PXTJWCAIFKINPP-UHFFFAOYSA-N 1 1 312.439 0.810 40 0 DCABMO Cc1ncc(C[N@@H+]2CCC3(CC(NS(C)(=O)=O)C3)C2)cn1 ZINC000108526250 395789902 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COc1ccccc1C[N@H+]1CCN(C(C)=O)C[C@@H](C(N)=O)C1 ZINC000257217208 396039366 /nfs/dbraw/zinc/03/93/66/396039366.db2.gz CYACTIPNAJSHCO-AWEZNQCLSA-N 1 1 305.378 0.461 40 0 DCABMO CC(=O)N[C@H]1CC2(CC[NH+](Cc3cnc[nH]3)CC2)OC[C@]1(C)O ZINC000257252822 396043547 /nfs/dbraw/zinc/04/35/47/396043547.db2.gz JWFLLKREYHHRLH-GJZGRUSLSA-N 1 1 322.409 0.420 40 0 DCABMO CCOc1ccc(C[N@H+]2C[C@@H](CC(N)=O)[C@@H](OC)C2)cc1CO ZINC000585276695 396643601 /nfs/dbraw/zinc/64/36/01/396643601.db2.gz COVJQNCBQGSTLA-CJNGLKHVSA-N 1 1 322.405 0.900 40 0 DCABMO CCc1[nH]c(CN2CCO[C@](COC)(CC(N)=O)C2)c(C)[nH+]1 ZINC000585278389 396644517 /nfs/dbraw/zinc/64/45/17/396644517.db2.gz SLAWEYCIIXFOEG-OAHLLOKOSA-N 1 1 310.398 0.373 40 0 DCABMO CCc1nc(C)c(C[N@@H+]2CCOC[C@@](CC(N)=O)(OC)C2)[nH]1 ZINC000585278977 396644585 /nfs/dbraw/zinc/64/45/85/396644585.db2.gz JQVFYBOCVYLFFQ-HNNXBMFYSA-N 1 1 310.398 0.373 40 0 DCABMO CCc1nc(C)c(C[N@H+]2CCOC[C@@](CC(N)=O)(OC)C2)[nH]1 ZINC000585278977 396644588 /nfs/dbraw/zinc/64/45/88/396644588.db2.gz JQVFYBOCVYLFFQ-HNNXBMFYSA-N 1 1 310.398 0.373 40 0 DCABMO Cn1ccnc1C[N@@H+]1C[C@H](c2ccc(F)cc2)[C@@H](O)[C@H]1CO ZINC000585292209 396648061 /nfs/dbraw/zinc/64/80/61/396648061.db2.gz GBPUKTBQICZJRL-IIAWOOMASA-N 1 1 305.353 0.880 40 0 DCABMO Cn1ccnc1C[N@H+]1C[C@H](c2ccc(F)cc2)[C@@H](O)[C@H]1CO ZINC000585292209 396648065 /nfs/dbraw/zinc/64/80/65/396648065.db2.gz GBPUKTBQICZJRL-IIAWOOMASA-N 1 1 305.353 0.880 40 0 DCABMO COC[C@H]1C[N@@H+](C)C[C@@]12CCN(C(=O)c1nnsc1C)C2 ZINC000585102646 396639416 /nfs/dbraw/zinc/63/94/16/396639416.db2.gz DTPJVUOEQYYBBJ-BXUZGUMPSA-N 1 1 310.423 0.887 40 0 DCABMO CCn1cc(C[N@H+]2C[C@@H](C(=O)N(C)C)C[C@H]3OCC[C@H]32)cn1 ZINC000585108751 396639975 /nfs/dbraw/zinc/63/99/75/396639975.db2.gz VDGPAJAWTFAGAD-RRFJBIMHSA-N 1 1 306.410 0.971 40 0 DCABMO COC(=O)[C@@H]1C(=O)[C@@H](C(=O)OC)[C@@H]2CCCC3CCC[C@H]1[N@H+]32 ZINC000005759405 415134266 /nfs/dbraw/zinc/13/42/66/415134266.db2.gz PUSOSPKVIFCHMP-DMGDTADUSA-N 1 1 309.362 0.923 40 0 DCABMO CN(C)C(=O)COC[C@H]1Cn2nccc2C[N@H+]([C@@H]2CCOC2)C1 ZINC000096044196 415573819 /nfs/dbraw/zinc/57/38/19/415573819.db2.gz DRPATPRTAUTRNS-UKRRQHHQSA-N 1 1 322.409 0.209 40 0 DCABMO CN1C(=O)CCC[C@@H]2C[N@H+](CC(=O)N3CCOCC3)CC[C@H]21 ZINC000257331117 416335340 /nfs/dbraw/zinc/33/53/40/416335340.db2.gz XRLCHEOFFOHIQO-ZIAGYGMSSA-N 1 1 309.410 0.178 40 0 DCABMO CC(=O)NCC(=O)N1Cc2nccn2C[C@@H](C[N@H+](C)C(C)C)C1 ZINC000096188334 277027753 /nfs/dbraw/zinc/02/77/53/277027753.db2.gz OTIILFBCXGZWIA-CQSZACIVSA-N 1 1 321.425 0.318 40 0 DCABMO Cc1[nH+]ccn1[C@@H]1CCC[C@@H](NC(=O)c2cn(C)cn2)[C@H]1O ZINC000257255186 279174156 /nfs/dbraw/zinc/17/41/56/279174156.db2.gz KGMRJTGJBNMSTB-MRVWCRGKSA-N 1 1 303.366 0.810 40 0 DCABMO CO[C@@H](C)[C@@](O)(C(=O)OCC1=CC[N@H+]2CC[C@@H](O)[C@H]12)C(C)C ZINC000003876049 181051576 /nfs/dbraw/zinc/05/15/76/181051576.db2.gz LMFKRLGHEKVMNT-ZGMNHVEMSA-N 1 1 313.394 0.327 40 0 DCABMO CNC(=O)[C@H]1CN(C(C)=O)CC[N@@H+](Cc2ncccc2C)C1 ZINC000257341834 203065460 /nfs/dbraw/zinc/06/54/60/203065460.db2.gz ZMCYAJJKWLLJDP-CQSZACIVSA-N 1 1 304.394 0.416 40 0 DCABMO CCCC[N@@H+](C)C[C@@H]1OC[C@H](NC(=O)C2CCOCC2)[C@H]1O ZINC000514288553 257216784 /nfs/dbraw/zinc/21/67/84/257216784.db2.gz IAIWMOSOCMQHKR-SOUVJXGZSA-N 1 1 314.426 0.389 40 0 biogenic,in-vitro DCABMO CNC(=O)[C@H]1C[C@@H]2CN(c3cc(OC)ncn3)C[C@@H]2[N@H+]1C(C)C ZINC000096182650 395747099 /nfs/dbraw/zinc/74/70/99/395747099.db2.gz NFTZXFCDHOIRJW-UPJWGTAASA-N 1 1 319.409 0.519 40 0 DCABMO CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccncc3F)C[C@@H]2[N@@H+]1C ZINC000096182537 395747124 /nfs/dbraw/zinc/74/71/24/395747124.db2.gz SNEWJWOQKIUMLA-WQAKAFBOSA-N 1 1 306.341 0.111 40 0 DCABMO CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3ccncc3F)C[C@@H]2[N@H+]1C ZINC000096182537 395747125 /nfs/dbraw/zinc/74/71/25/395747125.db2.gz SNEWJWOQKIUMLA-WQAKAFBOSA-N 1 1 306.341 0.111 40 0 DCABMO CC(C)N(C)Cc1nnc2n1CC[N@H+](Cc1cnn(C)c1)CC2 ZINC000096058949 395741992 /nfs/dbraw/zinc/74/19/92/395741992.db2.gz XPWBTEZOGMBQTE-UHFFFAOYSA-N 1 1 317.441 0.910 40 0 DCABMO CC(C)[N@H+]1CCOC[C@@]2(CN(C(=O)c3cn(C)cn3)CCO2)C1 ZINC000096076598 395743214 /nfs/dbraw/zinc/74/32/14/395743214.db2.gz GXMZMHHPSICYNJ-INIZCTEOSA-N 1 1 322.409 0.372 40 0 DCABMO CCS(=O)(=O)N1C[C@@H]2C[N@H+](Cc3ccco3)CCO[C@@H]2C1 ZINC000096108164 395745217 /nfs/dbraw/zinc/74/52/17/395745217.db2.gz PPZRSEDHTJGYJV-GXTWGEPZSA-N 1 1 314.407 0.762 40 0 DCABMO CCS(=O)(=O)N1C[C@@H]2C[N@@H+](Cc3ccco3)CCO[C@@H]2C1 ZINC000096108164 395745218 /nfs/dbraw/zinc/74/52/18/395745218.db2.gz PPZRSEDHTJGYJV-GXTWGEPZSA-N 1 1 314.407 0.762 40 0 DCABMO Cn1cncc1C[N@@H+]1CCC[C@]2(CCCN2S(C)(=O)=O)C1 ZINC000096215114 395749896 /nfs/dbraw/zinc/74/98/96/395749896.db2.gz KUHSFRLMZIHUAU-AWEZNQCLSA-N 1 1 312.439 0.810 40 0 DCABMO Cn1cncc1C[N@H+]1CCC[C@]2(CCCN2S(C)(=O)=O)C1 ZINC000096215114 395749898 /nfs/dbraw/zinc/74/98/98/395749898.db2.gz KUHSFRLMZIHUAU-AWEZNQCLSA-N 1 1 312.439 0.810 40 0 DCABMO COCC[N@H+]1C[C@H]2OC[C@H](CC(=O)NCc3ccco3)[C@H]2C1 ZINC000096220389 395750073 /nfs/dbraw/zinc/75/00/73/395750073.db2.gz MMYGGXNRNQHHFF-NWANDNLSSA-N 1 1 308.378 0.879 40 0 DCABMO COCC[N@H+]1C[C@H](COC)C2(C1)CCN(C(=O)COC)CC2 ZINC000247830308 395979316 /nfs/dbraw/zinc/97/93/16/395979316.db2.gz HIVQDFCAQVWROD-CQSZACIVSA-N 1 1 314.426 0.466 40 0 DCABMO Cc1ccc(C(=O)N[C@@H]2CC[C@@H]([NH+]3CCOCC3)[C@@H]2O)c(O)c1 ZINC000257215535 396039332 /nfs/dbraw/zinc/03/93/32/396039332.db2.gz CQPOPXAAKLJCEC-IIAWOOMASA-N 1 1 320.389 0.655 40 0 DCABMO CNC(=O)[C@@H]1CN(C(C)=O)CC[N@@H+](Cc2ccc(OC)cc2)C1 ZINC000257265431 396045618 /nfs/dbraw/zinc/04/56/18/396045618.db2.gz LYQBJPRZNONGFY-HNNXBMFYSA-N 1 1 319.405 0.722 40 0 DCABMO CC(=O)N1CC[NH+]([C@@H]2CCC[C@@H](N(C)C(=O)C3CC3)[C@H]2O)CC1 ZINC000257262254 396045649 /nfs/dbraw/zinc/04/56/49/396045649.db2.gz LKSNUTQUFWETEN-BZUAXINKSA-N 1 1 323.437 0.301 40 0 DCABMO C[N@H+]1C[C@@H]2COCCN2C2(CN(C(=O)c3ccccc3)C2)C1 ZINC000604381126 397638971 /nfs/dbraw/zinc/63/89/71/397638971.db2.gz DOBBJZRZOKIPFS-OAHLLOKOSA-N 1 1 301.390 0.527 40 0 biogenic,in-vitro DCABMO CCCn1c(=O)c2c(nc3n2CC(C)=[NH+]N3CC)n(C)c1=O ZINC000010329759 415147665 /nfs/dbraw/zinc/14/76/65/415147665.db2.gz FYEMLASMDXNDRL-UHFFFAOYSA-N 1 1 304.354 0.523 40 0 DCABMO Cc1nc(N2CCOCC2)nc2c1COC[C@]21CC[N@H+](C)C1 ZINC000096244584 415578687 /nfs/dbraw/zinc/57/86/87/415578687.db2.gz FSQRQWDDUPLMIZ-MRXNPFEDSA-N 1 1 304.394 0.725 40 0 DCABMO Cn1cc(C[N@@H+]2C[C@H]3C[C@@H](C(=O)N4CCCC4)[C@@H](C2)O3)cn1 ZINC000107264007 415660347 /nfs/dbraw/zinc/66/03/47/415660347.db2.gz HOWDNAHGEDFZJQ-RBSFLKMASA-N 1 1 304.394 0.632 40 0 DCABMO Cn1cc(C[N@H+]2C[C@H]3C[C@@H](C(=O)N4CCCC4)[C@@H](C2)O3)cn1 ZINC000107264007 415660353 /nfs/dbraw/zinc/66/03/53/415660353.db2.gz HOWDNAHGEDFZJQ-RBSFLKMASA-N 1 1 304.394 0.632 40 0 DCABMO CNc1ncc(C[N@H+]2CC[C@@H](OC)[C@H](CC(=O)N(C)C)C2)cn1 ZINC000585278429 416519935 /nfs/dbraw/zinc/51/99/35/416519935.db2.gz SMBDWGIDHXQLLY-ZIAGYGMSSA-N 1 1 321.425 0.834 40 0 DCABMO CC(=O)N1CC[N@H+](Cc2cccnc2)C[C@]2(CC(=O)N(C)C2)C1 ZINC000096036042 278042253 /nfs/dbraw/zinc/04/22/53/278042253.db2.gz AXALDMSTQJFYPJ-QGZVFWFLSA-N 1 1 316.405 0.594 40 0 DCABMO CC(=O)N1CC[N@@H+](Cc2cccnc2)C[C@]2(CC(=O)N(C)C2)C1 ZINC000096036042 278042255 /nfs/dbraw/zinc/04/22/55/278042255.db2.gz AXALDMSTQJFYPJ-QGZVFWFLSA-N 1 1 316.405 0.594 40 0 DCABMO CNC(=O)C(C)(C)[N@@H+]1CCC[C@H]1C(=O)N1CCC[C@@H]1COC ZINC000225402785 290347080 /nfs/dbraw/zinc/34/70/80/290347080.db2.gz MGRRBGJESUYXDM-OLZOCXBDSA-N 1 1 311.426 0.613 40 0 biogenic,in-vitro DCABMO CNC(=O)C(C)(C)[N@H+]1CCC[C@H]1C(=O)N1CCC[C@@H]1COC ZINC000225402785 290347083 /nfs/dbraw/zinc/34/70/83/290347083.db2.gz MGRRBGJESUYXDM-OLZOCXBDSA-N 1 1 311.426 0.613 40 0 biogenic,in-vitro DCABMO Cn1cc(C[N@H+]2C[C@H]3OCC[C@H]3[C@H](C(=O)NC3CCC3)C2)cn1 ZINC000097953397 332203465 /nfs/dbraw/zinc/20/34/65/332203465.db2.gz XDNPECFWHWGDQN-ARFHVFGLSA-N 1 1 318.421 0.926 40 0 DCABMO CC1CCC(NC(=O)C(=O)NCCC[NH+]2CCOCC2)CC1 ZINC000408707246 528198288 /nfs/dbraw/zinc/19/82/88/528198288.db2.gz LSQDWIPFYIZCTH-UHFFFAOYSA-N 1 1 311.426 0.520 40 0 DCABMO CCNc1ncc(C2=[NH+]O[C@](C)(C(=O)N3CCOCC3)C2)cn1 ZINC000226084267 1158647808 /nfs/dbraw/zinc/64/78/08/1158647808.db2.gz HOMCQSVGMIWJQO-HNNXBMFYSA-N 1 1 319.365 0.650 40 0 DCABMO CNc1[nH+]c2cc(C)c(C)cc2n1[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000004830590 181158604 /nfs/dbraw/zinc/15/86/04/181158604.db2.gz KAMXNGWDXQIHBT-DGAVXFQQSA-N 1 1 307.350 0.306 40 0 DCABMO CC(=O)NCc1c[nH]c([C@@H]2C[N@@H+](C3CCOCC3)CCO2)n1 ZINC000257300164 203025654 /nfs/dbraw/zinc/02/56/54/203025654.db2.gz RTECSSUFKSSPHE-AWEZNQCLSA-N 1 1 308.382 0.598 40 0 DCABMO CC(=O)NCc1c[nH]c([C@@H]2C[N@H+](C3CCOCC3)CCO2)n1 ZINC000257300164 203025657 /nfs/dbraw/zinc/02/56/57/203025657.db2.gz RTECSSUFKSSPHE-AWEZNQCLSA-N 1 1 308.382 0.598 40 0 DCABMO Cc1[nH+]ccn1[C@@H]1CCC[C@@H](NC(=O)c2ncccn2)[C@H]1O ZINC000257310034 203033628 /nfs/dbraw/zinc/03/36/28/203033628.db2.gz UDLALRQMIXJSIK-JHJVBQTASA-N 1 1 301.350 0.866 40 0 DCABMO CC(=O)N1CC[N@@H+](Cc2cnn(C)c2C)C[C@@H](C(=O)N(C)C)C1 ZINC000257283216 203009616 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