smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[N@@H+](CCO)C[C@H](O)Cn1cnc2ncnc(N)c21 ZINC000001588049 351303864 /nfs/dbraw/zinc/30/38/64/351303864.db2.gz UYWLTMGPJJSCLX-VIFPVBQESA-N 1 1 280.332 -0.916 40 0 CBABMO O[C@H](COCCN1CCOCC1)C[NH+]1CCOCC1 ZINC000033404359 351383715 /nfs/dbraw/zinc/38/37/15/351383715.db2.gz WBSKTCIHQANSCJ-ZDUSSCGKSA-N 1 1 274.361 -0.972 40 0 CBABMO O=S1(=O)C[C@H]([NH+]2CCCCC2)[C@H](N2CCOCC2)C1 ZINC000022870063 351356367 /nfs/dbraw/zinc/35/63/67/351356367.db2.gz NCOYNTRWSWWXTL-QWHCGFSZSA-N 1 1 288.413 -0.030 40 0 CBABMO NC(=O)[C@@H]1C[NH2+]CCN1C(=O)COc1ccccc1 ZINC000088662306 351726830 /nfs/dbraw/zinc/72/68/30/351726830.db2.gz JYQPPRQSSWQXNB-NSHDSACASA-N 1 1 263.297 -0.649 40 0 CBABMO Cn1cc(C[N@@H+]2CCOC[C@]3(CN(C)C(=O)CO3)C2)cn1 ZINC000096241187 351773783 /nfs/dbraw/zinc/77/37/83/351773783.db2.gz XQGSRJGOYNEPGE-AWEZNQCLSA-N 1 1 294.355 -0.520 40 0 CBABMO Cn1cc(C[N@H+]2CCOC[C@]3(CN(C)C(=O)CO3)C2)cn1 ZINC000096241187 351773786 /nfs/dbraw/zinc/77/37/86/351773786.db2.gz XQGSRJGOYNEPGE-AWEZNQCLSA-N 1 1 294.355 -0.520 40 0 CBABMO CC(=O)N1CC[N@@H+](Cc2c[nH]c(=O)[nH]c2=O)C[C@H](CO)C1 ZINC000257220981 352385138 /nfs/dbraw/zinc/38/51/38/352385138.db2.gz DNBAGWYVBGAMJL-JTQLQIEISA-N 1 1 296.327 -0.840 40 0 CBABMO C[C@]1(C(N)=O)C[N@@H+](CC2(O)CCOCC2)CCO1 ZINC000585263148 355046946 /nfs/dbraw/zinc/04/69/46/355046946.db2.gz OSVWLTNDZKREAR-LLVKDONJSA-N 1 1 258.318 -0.896 40 0 CBABMO C[N@H+]1C[C@@H]2COCCN2C2(CN(C3COC3)C2)C1 ZINC000604381903 355725009 /nfs/dbraw/zinc/72/50/09/355725009.db2.gz URGKGYWVSRCPGY-LLVKDONJSA-N 1 1 253.346 -0.914 40 0 biogenic,in-vitro CBABMO C[NH+]1CCN([C@@H]2CN(C(=O)CC(F)(F)F)C[C@H]2O)CC1 ZINC000257214427 372903359 /nfs/dbraw/zinc/90/33/59/372903359.db2.gz CLYHLYYFOIAOES-NXEZZACHSA-N 1 1 295.305 -0.242 40 0 CBABMO C[NH+]1CCN([C@@H]2CN(C(=O)c3cscn3)C[C@H]2O)CC1 ZINC000257277234 372903529 /nfs/dbraw/zinc/90/35/29/372903529.db2.gz NWZNVVQLJARAIP-VXGBXAGGSA-N 1 1 296.396 -0.424 40 0 CBABMO CC(C)C[N@H+]1C[C@H]2C[C@@H](O)CN2C2(CN(CCCO)C2)C1 ZINC000514290304 373755967 /nfs/dbraw/zinc/75/59/67/373755967.db2.gz WUJMLKYJYOZQAX-HUUCEWRRSA-N 1 1 297.443 -0.170 40 0 biogenic,in-vitro CBABMO O=C(N[C@@H]1C[N@H+](CC2CCOCC2)C[C@H]1O)c1ccn[nH]1 ZINC000257223186 190014583 /nfs/dbraw/zinc/01/45/83/190014583.db2.gz DWHLPAGEMCUHEO-CHWSQXEVSA-N 1 1 294.355 -0.389 40 0 CBABMO CNC(=O)[C@H]1C[N@H+](C)CCN1C(=O)c1ccncc1 ZINC000257239194 190017778 /nfs/dbraw/zinc/01/77/78/190017778.db2.gz HOHYAVILCYLECT-LLVKDONJSA-N 1 1 262.313 -0.416 40 0 CBABMO CNC(=O)[C@H]1C[N@@H+](C)CCN1C(=O)c1ccncc1 ZINC000257239194 190017779 /nfs/dbraw/zinc/01/77/79/190017779.db2.gz HOHYAVILCYLECT-LLVKDONJSA-N 1 1 262.313 -0.416 40 0 CBABMO O=C(c1cccnc1)N1CC[C@](O)(C[NH+]2CCOCC2)C1 ZINC000257242440 190018888 /nfs/dbraw/zinc/01/88/88/190018888.db2.gz ICMBLKNEWOVHSP-HNNXBMFYSA-N 1 1 291.351 -0.009 40 0 CBABMO CCc1[nH+]ccn1CC(=O)N1C[C@@H]2OCC(=O)N(C)[C@H]2C1 ZINC000257245024 190019416 /nfs/dbraw/zinc/01/94/16/190019416.db2.gz INUQQMULPBKYJY-QWRGUYRKSA-N 1 1 292.339 -0.487 40 0 CBABMO Cc1ccnn1CCC(=O)N1CC[N@H+](C)C[C@H](C(N)=O)C1 ZINC000257285403 190026800 /nfs/dbraw/zinc/02/68/00/190026800.db2.gz PGYGLMPGNFWTCU-LBPRGKRZSA-N 1 1 293.371 -0.543 40 0 CBABMO C[N@H+]1CCN(CC(=O)N2CCCCC2)C[C@H](C(N)=O)C1 ZINC000257316769 190033054 /nfs/dbraw/zinc/03/30/54/190033054.db2.gz VGYLLGLEYMVTMZ-GFCCVEGCSA-N 1 1 282.388 -0.652 40 0 CBABMO C[N@@H+]1CCN(C(=O)Cc2ccc(F)cc2)[C@H](C(N)=O)C1 ZINC000257329176 190034531 /nfs/dbraw/zinc/03/45/31/190034531.db2.gz XIVAFJLHERIKPV-LBPRGKRZSA-N 1 1 279.315 -0.004 40 0 CBABMO C[N@H+]1CCN(C(=O)Cc2ccc(F)cc2)[C@H](C(N)=O)C1 ZINC000257329176 190034532 /nfs/dbraw/zinc/03/45/32/190034532.db2.gz XIVAFJLHERIKPV-LBPRGKRZSA-N 1 1 279.315 -0.004 40 0 CBABMO Cc1ocnc1C(=O)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257333468 190035722 /nfs/dbraw/zinc/03/57/22/190035722.db2.gz YBRWOVBGEHBYTL-NQBHXWOUSA-N 1 1 295.339 -0.063 40 0 CBABMO CN(C)C(=O)[C@@H]1CN(Cc2cncn2C)CC[N@@H+](C)C1 ZINC000257342192 190036912 /nfs/dbraw/zinc/03/69/12/190036912.db2.gz ZNMMKYGISQOBRG-LBPRGKRZSA-N 1 1 279.388 -0.128 40 0 CBABMO C[N@H+]1CCN(C(=O)Cn2cc(Cl)cn2)C[C@H](C(N)=O)C1 ZINC000257338860 190037033 /nfs/dbraw/zinc/03/70/33/190037033.db2.gz YZEXQNSOHLAYEM-SECBINFHSA-N 1 1 299.762 -0.588 40 0 CBABMO CNC(=O)[C@@H]1CN(C(=O)Cc2cccnc2)CC[N@@H+](C)C1 ZINC000257342116 190037421 /nfs/dbraw/zinc/03/74/21/190037421.db2.gz ZNDLNTNQHOZQBE-ZDUSSCGKSA-N 1 1 290.367 -0.240 40 0 CBABMO Nc1[nH+]cnc2c1ccn2[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000005162988 170072756 /nfs/dbraw/zinc/07/27/56/170072756.db2.gz NIJSNUNKSPLDTO-DJLDLDEBSA-N 1 1 250.258 -0.346 40 0 in-vitro CBABMO NC(=O)[C@H](Cc1ccc(O)cc1)[NH+](CCO)CCO ZINC000006535735 170211314 /nfs/dbraw/zinc/21/13/14/170211314.db2.gz CAAOTSFCYULVPT-LBPRGKRZSA-N 1 1 268.313 -0.925 40 0 CBABMO CN(C)C(=O)CSC1=[NH+][C@@H]2CS(=O)(=O)C[C@@H]2N1C ZINC000032508597 411624733 /nfs/dbraw/zinc/62/47/33/411624733.db2.gz OROFXOMGBAJCDB-SFYZADRCSA-N 1 1 291.398 -0.725 40 0 CBABMO Cc1nn(C)c(C)c1S(=O)(=O)N1CC[NH2+]CC1 ZINC000037463888 173225414 /nfs/dbraw/zinc/22/54/14/173225414.db2.gz GCRDDPFNDQSGNJ-UHFFFAOYSA-N 1 1 258.347 -0.369 40 0 CBABMO CNC(=O)[C@@H]1C[N@H+](C)CCN1C(=O)c1cccnc1N ZINC000072350920 176373801 /nfs/dbraw/zinc/37/38/01/176373801.db2.gz XUDJFBYURNOGHL-JTQLQIEISA-N 1 1 277.328 -0.834 40 0 CBABMO CNC(=O)[C@@H]1C[N@@H+](C)CCN1C(=O)c1cccnc1N ZINC000072350920 176373802 /nfs/dbraw/zinc/37/38/02/176373802.db2.gz XUDJFBYURNOGHL-JTQLQIEISA-N 1 1 277.328 -0.834 40 0 CBABMO C[N@@H+]1CCN(C(=O)Cc2ccccc2)[C@H](C(N)=O)C1 ZINC000072365949 176380888 /nfs/dbraw/zinc/38/08/88/176380888.db2.gz PDMDUHAXFVPOOK-LBPRGKRZSA-N 1 1 261.325 -0.143 40 0 CBABMO C[N@H+]1CCN(C(=O)Cc2ccccc2)[C@H](C(N)=O)C1 ZINC000072365949 176380889 /nfs/dbraw/zinc/38/08/89/176380889.db2.gz PDMDUHAXFVPOOK-LBPRGKRZSA-N 1 1 261.325 -0.143 40 0 CBABMO CN(C)C(=O)[C@H]1C[N@@H+](C)CCN1Cc1nccn1C ZINC000072368047 176382867 /nfs/dbraw/zinc/38/28/67/176382867.db2.gz YRNJTVFUBPAAFN-LLVKDONJSA-N 1 1 265.361 -0.376 40 0 CBABMO CCn1ncc(N)c1C(=O)NCCC[NH+]1CCOCC1 ZINC000087873360 544433346 /nfs/dbraw/zinc/43/33/46/544433346.db2.gz YVTKVVNEVVPFJX-UHFFFAOYSA-N 1 1 281.360 -0.063 40 0 CBABMO CN(C)C(=O)CO[C@H]1COCC[N@H+](C2CCOCC2)C1 ZINC000096296514 419476690 /nfs/dbraw/zinc/47/66/90/419476690.db2.gz NHDDDMQLUPQRRN-CYBMUJFWSA-N 1 1 286.372 -0.029 40 0 biogenic,in-vitro CBABMO COC(=O)[C@H]1C(O)[C@@H](C(=O)OC)[C@H](C)[N@@H+](C)[C@H]1C ZINC000031689328 277387171 /nfs/dbraw/zinc/38/71/71/277387171.db2.gz BMQASILGIDNWMH-PLJUCTGSSA-N 1 1 259.302 -0.352 40 0 in-vitro CBABMO CCN(CC)C(=O)C[N@H+]1CC[C@H](O)[C@@H](NC(C)=O)CC1 ZINC000257234307 279069661 /nfs/dbraw/zinc/06/96/61/279069661.db2.gz GSYHTFHIOFQYSX-STQMWFEESA-N 1 1 285.388 -0.184 40 0 CBABMO NC(=O)[C@H]1C[NH2+]CCN1C(=O)c1ccc(F)cc1 ZINC000088661968 303332914 /nfs/dbraw/zinc/33/29/14/303332914.db2.gz LIZKGDRSTNIFBZ-SNVBAGLBSA-N 1 1 251.261 -0.275 40 0 CBABMO C[N@H+]1C[C@H](CO)CC12CN(C(=O)C1CC(O)C1)C2 ZINC000585093936 570251087 /nfs/dbraw/zinc/25/10/87/570251087.db2.gz QLWAHLXIGQWDCF-KPPDAEKUSA-N 1 1 254.330 -0.718 40 0 CBABMO Cn1cc(CN2CC3(C2)C[C@H](CO)C[N@H+]3C)cn1 ZINC000585093849 570251098 /nfs/dbraw/zinc/25/10/98/570251098.db2.gz JMDSLGCZLRXWNK-NSHDSACASA-N 1 1 250.346 -0.082 40 0 CBABMO COCC[N@@H+]1CCO[C@H]2CCN(C(=O)CNC(C)=O)C[C@@H]21 ZINC000108527083 186220738 /nfs/dbraw/zinc/22/07/38/186220738.db2.gz NGNMFXTWQNFYMR-STQMWFEESA-N 1 1 299.371 -0.929 40 0 CBABMO COCC[N@H+]1CCO[C@H]2CCN(C(=O)CNC(C)=O)C[C@@H]21 ZINC000108527083 186220739 /nfs/dbraw/zinc/22/07/39/186220739.db2.gz NGNMFXTWQNFYMR-STQMWFEESA-N 1 1 299.371 -0.929 40 0 CBABMO COCC[N@@H+]1CCO[C@H]2CCN(C(=O)[C@H]3CCOC3)C[C@@H]21 ZINC000108530211 186222611 /nfs/dbraw/zinc/22/26/11/186222611.db2.gz IBEWDJHKFZMNQS-IHRRRGAJSA-N 1 1 298.383 -0.029 40 0 CBABMO COCC[N@H+]1CCO[C@H]2CCN(C(=O)[C@H]3CCOC3)C[C@@H]21 ZINC000108530211 186222612 /nfs/dbraw/zinc/22/26/12/186222612.db2.gz IBEWDJHKFZMNQS-IHRRRGAJSA-N 1 1 298.383 -0.029 40 0 CBABMO CCOC(=O)c1cnc(N2CC[NH+](C)CC2)nc1N ZINC000007499310 351325787 /nfs/dbraw/zinc/32/57/87/351325787.db2.gz WBFVQYOPZNDLGX-UHFFFAOYSA-N 1 1 265.317 -0.013 40 0 CBABMO COC(=O)[C@H]1C(=O)[C@@H](C(=O)OC)[C@@H]2CC[C@H]1[N@@H+]2C ZINC000033838221 351382951 /nfs/dbraw/zinc/38/29/51/351382951.db2.gz GFZRMTCBJHINDD-SPJNRGJMSA-N 1 1 255.270 -0.390 40 0 in-vitro CBABMO CS(=O)(=O)N1CCN(c2[nH+]cccc2N)CC1 ZINC000035367955 351387219 /nfs/dbraw/zinc/38/72/19/351387219.db2.gz JOUCKJNFTUSQGS-UHFFFAOYSA-N 1 1 256.331 -0.255 40 0 CBABMO O=C(C[N@H+]1CCC[C@H]1Cn1cccn1)N1CCNC1=O ZINC000019659246 351350604 /nfs/dbraw/zinc/35/06/04/351350604.db2.gz AQSPEFYPRPKASX-NSHDSACASA-N 1 1 277.328 -0.101 40 0 CBABMO COc1ccccc1C(=O)N1CC[NH2+]C[C@H]1C(N)=O ZINC000088662696 351726952 /nfs/dbraw/zinc/72/69/52/351726952.db2.gz XRZDRLXICYUZQC-JTQLQIEISA-N 1 1 263.297 -0.406 40 0 CBABMO COc1ccccc1C(=O)N1CC[NH2+]C[C@@H]1C(N)=O ZINC000088662694 351726975 /nfs/dbraw/zinc/72/69/75/351726975.db2.gz XRZDRLXICYUZQC-SNVBAGLBSA-N 1 1 263.297 -0.406 40 0 CBABMO CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cccn3C)C[C@@H]2[N@@H+]1C ZINC000096063687 351772757 /nfs/dbraw/zinc/77/27/57/351772757.db2.gz CIFYIKFSCWWTDI-RTXFEEFZSA-N 1 1 290.367 -0.084 40 0 CBABMO CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cccn3C)C[C@@H]2[N@H+]1C ZINC000096063687 351772760 /nfs/dbraw/zinc/77/27/60/351772760.db2.gz CIFYIKFSCWWTDI-RTXFEEFZSA-N 1 1 290.367 -0.084 40 0 CBABMO COCC(=O)N1CCn2cc(C[NH+](C)C)nc2C1 ZINC000096197175 351773073 /nfs/dbraw/zinc/77/30/73/351773073.db2.gz XNROURXYIQFOTM-UHFFFAOYSA-N 1 1 252.318 -0.067 40 0 CBABMO COC[C@@H]1C[N@@H+](C)C[C@@]12CCN(S(=O)(=O)N(C)C)C2 ZINC000096220198 351773877 /nfs/dbraw/zinc/77/38/77/351773877.db2.gz FKODVNFWHBKPLQ-NWDGAFQWSA-N 1 1 291.417 -0.307 40 0 CBABMO COc1ncc(C[NH2+][C@@H](Cc2cnc[nH]2)C(=O)[O-])cn1 ZINC000218761439 352235730 /nfs/dbraw/zinc/23/57/30/352235730.db2.gz XMFRVXMRPWHRDC-JTQLQIEISA-N 1 1 277.284 -0.006 40 0 CBABMO Nc1ncc(C[NH2+][C@H](Cc2cnc[nH]2)C(=O)[O-])cn1 ZINC000218760639 352235936 /nfs/dbraw/zinc/23/59/36/352235936.db2.gz FXJLGKQHBSWUSF-SECBINFHSA-N 1 1 262.273 -0.433 40 0 CBABMO COC[C@@]1(CC(=O)N(C)C)CCC[N@H+]1CC(N)=O ZINC000585276013 355046327 /nfs/dbraw/zinc/04/63/27/355046327.db2.gz KWRWKSLAEGJGBF-LBPRGKRZSA-N 1 1 257.334 -0.569 40 0 CBABMO CNC(=O)[C@@]1(C)C[N@@H+](CC2(O)CCOCC2)CCO1 ZINC000585262859 355046433 /nfs/dbraw/zinc/04/64/33/355046433.db2.gz AZDJVLHKYZJYTP-GFCCVEGCSA-N 1 1 272.345 -0.635 40 0 CBABMO C[C@H]1C[N@H+]2C[C@H](O)C[C@H]2CN1CC1(O)CCOCC1 ZINC000585285353 355047511 /nfs/dbraw/zinc/04/75/11/355047511.db2.gz XUEZZMVVYZWZPU-RWMBFGLXSA-N 1 1 270.373 -0.333 40 0 CBABMO C[C@H]1CN2C[C@H](O)C[C@H]2C[N@@H+]1CC1(O)CCOCC1 ZINC000585285353 355047515 /nfs/dbraw/zinc/04/75/15/355047515.db2.gz XUEZZMVVYZWZPU-RWMBFGLXSA-N 1 1 270.373 -0.333 40 0 CBABMO C[C@H]1CN2C[C@H](O)C[C@H]2C[N@H+]1CC1(O)CCOCC1 ZINC000585285353 355047518 /nfs/dbraw/zinc/04/75/18/355047518.db2.gz XUEZZMVVYZWZPU-RWMBFGLXSA-N 1 1 270.373 -0.333 40 0 CBABMO CNc1ncccc1C[N@H+]1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C ZINC000585294460 355049229 /nfs/dbraw/zinc/04/92/29/355049229.db2.gz FXQPVHREALRSGP-ZDDJMSTPSA-N 1 1 267.329 -0.590 40 0 CBABMO CNc1ncccc1C[N@@H+]1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C ZINC000585294460 355049230 /nfs/dbraw/zinc/04/92/30/355049230.db2.gz FXQPVHREALRSGP-ZDDJMSTPSA-N 1 1 267.329 -0.590 40 0 CBABMO O=C([O-])CCC[N@H+]1CCCNCC[NH2+]CCCNCC1 ZINC000068604915 304048637 /nfs/dbraw/zinc/04/86/37/304048637.db2.gz OLKZGLOYQZSXOH-UHFFFAOYSA-N 1 1 286.420 -0.284 40 0 CBABMO O=C([O-])CCCN1CCC[NH2+]CCNCCC[NH2+]CC1 ZINC000068604915 304048639 /nfs/dbraw/zinc/04/86/39/304048639.db2.gz OLKZGLOYQZSXOH-UHFFFAOYSA-N 1 1 286.420 -0.284 40 0 CBABMO CNC(=O)CO[C@@H]1CO[C@@]2(CC[N@@H+](CC(C)(C)O)C2)C1 ZINC000096072292 283325387 /nfs/dbraw/zinc/32/53/87/283325387.db2.gz BFVHWGPEHRUTHX-FZMZJTMJSA-N 1 1 286.372 -0.247 40 0 CBABMO 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ZINC000072343703 176372286 /nfs/dbraw/zinc/37/22/86/176372286.db2.gz RSBSWOWGXZLYHL-SNVBAGLBSA-N 1 1 288.373 -0.392 40 0 CBABMO CC(C)[N@@H+]1CCN(C(=O)c2cnccn2)[C@@H](C(N)=O)C1 ZINC000072350915 176373615 /nfs/dbraw/zinc/37/36/15/176373615.db2.gz BHVQAFNYQCRJLH-LLVKDONJSA-N 1 1 277.328 -0.503 40 0 CBABMO CC(C)[N@H+]1CCN(C(=O)c2cnccn2)[C@@H](C(N)=O)C1 ZINC000072350915 176373617 /nfs/dbraw/zinc/37/36/17/176373617.db2.gz BHVQAFNYQCRJLH-LLVKDONJSA-N 1 1 277.328 -0.503 40 0 CBABMO O=c1[nH]c2ccc(S(=O)(=O)N3CC[NH2+]CC3)cc2o1 ZINC000076485618 177027341 /nfs/dbraw/zinc/02/73/41/177027341.db2.gz ZMBJHLZZZCLZMD-UHFFFAOYSA-N 1 1 283.309 -0.285 40 0 CBABMO CCN1CC2(C1)CN(C(C)=O)C[C@@H]1C[C@@H](O)C[N@@H+]12 ZINC000514289493 420356694 /nfs/dbraw/zinc/35/66/94/420356694.db2.gz MNMGMJHFLMYQFB-NWDGAFQWSA-N 1 1 253.346 -0.642 40 0 biogenic,in-vitro CBABMO CNC(=O)[C@H]1CN(C(=O)c2ccncc2)CC[N@@H+](C)C1 ZINC000257207415 277245546 /nfs/dbraw/zinc/24/55/46/277245546.db2.gz BHQUBGWGRQRBSC-GFCCVEGCSA-N 1 1 276.340 -0.169 40 0 CBABMO CN(C)C(=O)[C@H]1C[N@H+](Cc2cnn(C)c2)CCN1C ZINC000248017483 334293488 /nfs/dbraw/zinc/29/34/88/334293488.db2.gz QLUSOHUBEYOQIJ-GFCCVEGCSA-N 1 1 265.361 -0.376 40 0 CBABMO CN(C)C(=O)[C@H]1C[N@@H+](Cc2cnn(C)c2)CCN1C ZINC000248017483 334293489 /nfs/dbraw/zinc/29/34/89/334293489.db2.gz QLUSOHUBEYOQIJ-GFCCVEGCSA-N 1 1 265.361 -0.376 40 0 CBABMO CC(C)N1C[C@@]2(CCC[N@@H+](C[C@H](O)CO)C2)C1=O ZINC000585099267 570251526 /nfs/dbraw/zinc/25/15/26/570251526.db2.gz ACDDAOSUDQKZQQ-AAEUAGOBSA-N 1 1 256.346 -0.328 40 0 CBABMO OC[C@@]1(C[NH2+]Cc2nccs2)C[C@@H](O)[C@@H](O)C1 ZINC000107430793 230394011 /nfs/dbraw/zinc/39/40/11/230394011.db2.gz SQELQQXVOMWGIC-JZYVYDRUSA-N 1 1 258.343 -0.273 40 0 biogenic,in-vitro CBABMO CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cccnc3)C[C@H]2[N@@H+]1C ZINC000096054213 185076087 /nfs/dbraw/zinc/07/60/87/185076087.db2.gz HUWLSZIQVDHQTR-RWMBFGLXSA-N 1 1 288.351 -0.028 40 0 CBABMO CNC(=O)[C@@H]1C[C@H]2CN(C(=O)c3cccnc3)C[C@H]2[N@H+]1C ZINC000096054213 185076088 /nfs/dbraw/zinc/07/60/88/185076088.db2.gz HUWLSZIQVDHQTR-RWMBFGLXSA-N 1 1 288.351 -0.028 40 0 CBABMO CNC(=O)C(C)(C)[N@@H+]1CCC[C@H]1C(=O)N1CCOCC1 ZINC000096113072 185101538 /nfs/dbraw/zinc/10/15/38/185101538.db2.gz QMUVLGMLMAWCBO-NSHDSACASA-N 1 1 283.372 -0.166 40 0 biogenic,in-vitro CBABMO CNC(=O)C(C)(C)[N@H+]1CCC[C@H]1C(=O)N1CCOCC1 ZINC000096113072 185101540 /nfs/dbraw/zinc/10/15/40/185101540.db2.gz QMUVLGMLMAWCBO-NSHDSACASA-N 1 1 283.372 -0.166 40 0 biogenic,in-vitro CBABMO NC(N)=C1CN(CCc2cnc[nH]2)C(=O)NC1=O ZINC000001635915 351304915 /nfs/dbraw/zinc/30/49/15/351304915.db2.gz XIOMHZQVNWZDNE-ZETCQYMHSA-N 1 1 250.262 -0.944 40 0 CBABMO CN(C)c1[nH+]cnc2c1ccn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000001662261 351305131 /nfs/dbraw/zinc/30/51/31/351305131.db2.gz CYLYFNNDWSNWPM-WJZNIJOASA-N 1 1 294.311 -0.891 40 0 CBABMO CC(C)[C@](O)(C(=O)OCC1=CC[N@H+]2CC[C@@H](O)[C@H]12)[C@@H](C)O ZINC000002013138 351306429 /nfs/dbraw/zinc/30/64/29/351306429.db2.gz SFVVQRJOGUKCEG-IKVITTDRSA-N 1 1 299.367 -0.327 40 0 CBABMO COC(=O)Cc1cc(=O)[nH]c(N2CC[NH+](C)CC2)n1 ZINC000014608511 351340665 /nfs/dbraw/zinc/34/06/65/351340665.db2.gz NDNYYQLYLJYDAT-UHFFFAOYSA-N 1 1 266.301 -0.351 40 0 CBABMO CCc1ccc[n+](-c2nc3c([nH]2)n(C)c(=O)n(C)c3=O)c1 ZINC000017064357 351346645 /nfs/dbraw/zinc/34/66/45/351346645.db2.gz VINWOVQUADZQCX-UHFFFAOYSA-O 1 1 286.315 -0.201 40 0 CBABMO O=c1[nH]c(N2CC[NH+](CCO)CC2)nc2c1CCC2 ZINC000024252073 351360397 /nfs/dbraw/zinc/36/03/97/351360397.db2.gz ZEDBXXRWRQTANI-UHFFFAOYSA-N 1 1 264.329 -0.627 40 0 CBABMO CN(C)c1cccc(C(=O)N2CC[NH2+]C[C@H]2C(N)=O)c1 ZINC000088663231 351727288 /nfs/dbraw/zinc/72/72/88/351727288.db2.gz JDYRFWODDOEAOT-LBPRGKRZSA-N 1 1 276.340 -0.348 40 0 CBABMO CNC(=O)[C@@H]1C[NH2+]CCN1C(=O)Cc1ccccc1F ZINC000089084843 351727759 /nfs/dbraw/zinc/72/77/59/351727759.db2.gz KIBCFTOEBZNADI-LBPRGKRZSA-N 1 1 279.315 -0.085 40 0 CBABMO CN(C)C(=O)C[N@H+]1C[C@H]2CN(CC3CC3)C(=O)[C@H]2C1 ZINC000096245024 351774128 /nfs/dbraw/zinc/77/41/28/351774128.db2.gz AQZBLYCKSUCXIW-RYUDHWBXSA-N 1 1 265.357 -0.125 40 0 CBABMO CC(C)[N@H+]1CCOC[C@]2(CN(S(C)(=O)=O)CCO2)C1 ZINC000096229380 351774205 /nfs/dbraw/zinc/77/42/05/351774205.db2.gz YVFFBZWPOJKLOP-GFCCVEGCSA-N 1 1 292.401 -0.242 40 0 CBABMO CS(=O)(=O)c1cnc(N2CCC([NH3+])CC2)[nH]c1=O ZINC000096516168 351774578 /nfs/dbraw/zinc/77/45/78/351774578.db2.gz PMBQAIVKJAWWFS-UHFFFAOYSA-N 1 1 272.330 -0.487 40 0 CBABMO CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)C1(CN)C[NH3+] ZINC000218132123 352234616 /nfs/dbraw/zinc/23/46/16/352234616.db2.gz ZPFCMPLLJUFSCQ-RYUDHWBXSA-N 1 1 298.364 -0.171 40 0 CBABMO CNC(=O)[C@@H]1C[N@@H+](C)C[C@@H]1NC(=O)CCn1nccc1C ZINC000585182326 355046867 /nfs/dbraw/zinc/04/68/67/355046867.db2.gz LRVKGCFOYBHXNS-NEPJUHHUSA-N 1 1 293.371 -0.626 40 0 CBABMO COC[C@]1(CC(N)=O)CCC[N@H+]1CC(=O)N(C)C ZINC000585276982 355047280 /nfs/dbraw/zinc/04/72/80/355047280.db2.gz TVEJVUDDDPERKZ-GFCCVEGCSA-N 1 1 257.334 -0.569 40 0 CBABMO CNC(=O)C[C@]1(O)COCC[N@@H+](CC2CCOCC2)C1 ZINC000585278743 355047647 /nfs/dbraw/zinc/04/76/47/355047647.db2.gz FQUDJWASZGCOHJ-CQSZACIVSA-N 1 1 286.372 -0.388 40 0 CBABMO CNC(=O)CO[C@@H]1CO[C@]2(CC[N@@H+](CC(C)(C)O)C2)C1 ZINC000096072293 283325240 /nfs/dbraw/zinc/32/52/40/283325240.db2.gz BFVHWGPEHRUTHX-SMDDNHRTSA-N 1 1 286.372 -0.247 40 0 CBABMO CC(=O)N1CCC([N@H+]2C[C@@H]3[C@H](C2)OCC(=O)N3C)CC1 ZINC000067897267 372766773 /nfs/dbraw/zinc/76/67/73/372766773.db2.gz VOTRRKIZGCEEJJ-OLZOCXBDSA-N 1 1 281.356 -0.461 40 0 biogenic,in-vitro CBABMO Cc1noc(CNC(=O)[C@@]2(C)C[N@H+](C)CCO2)n1 ZINC000205680875 372865489 /nfs/dbraw/zinc/86/54/89/372865489.db2.gz DLVZHLHZWNGJGU-LLVKDONJSA-N 1 1 254.290 -0.285 40 0 CBABMO Cc1noc(CNC(=O)[C@@]2(C)C[N@@H+](C)CCO2)n1 ZINC000205680875 372865493 /nfs/dbraw/zinc/86/54/93/372865493.db2.gz DLVZHLHZWNGJGU-LLVKDONJSA-N 1 1 254.290 -0.285 40 0 CBABMO COCC(=O)N[C@@H]1CCC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257212275 190012771 /nfs/dbraw/zinc/01/27/71/190012771.db2.gz CCPYWEYQZGEXHN-NQBHXWOUSA-N 1 1 272.345 -0.637 40 0 CBABMO Cc1cccc(C(=O)N2CC[N@H+](C)C[C@H](C(N)=O)C2)n1 ZINC000257212844 190013180 /nfs/dbraw/zinc/01/31/80/190013180.db2.gz CFENNWVKQAXXHQ-NSHDSACASA-N 1 1 276.340 -0.121 40 0 CBABMO CCc1cc(C(=O)N2CC[N@@H+](C)C[C@H](C(=O)NC)C2)on1 ZINC000257218828 190013949 /nfs/dbraw/zinc/01/39/49/190013949.db2.gz DENSITRJWFAQSK-JTQLQIEISA-N 1 1 294.355 -0.013 40 0 CBABMO Cc1cccnc1C(=O)N1CC[N@H+](C)C[C@H](C(N)=O)C1 ZINC000257230517 190016588 /nfs/dbraw/zinc/01/65/88/190016588.db2.gz GCRNWBOFXVJUJF-NSHDSACASA-N 1 1 276.340 -0.121 40 0 CBABMO CNC(=O)[C@@]1(C)CN(C(=O)Cn2cc[nH+]c2C)CCO1 ZINC000257218121 190014197 /nfs/dbraw/zinc/01/41/97/190014197.db2.gz DBYQHTGLODRDKX-CYBMUJFWSA-N 1 1 280.328 -0.445 40 0 CBABMO O=C(C[N@H+]1CC[C@@]2(CCCO2)[C@@H](O)C1)N1CCOCC1 ZINC000257221252 190014856 /nfs/dbraw/zinc/01/48/56/190014856.db2.gz DOCWDNVQFSVVQU-JSGCOSHPSA-N 1 1 284.356 -0.539 40 0 CBABMO NC(=O)[C@@H]1C[NH2+]CCN1C(=O)COc1ccccc1F ZINC000257259842 190022713 /nfs/dbraw/zinc/02/27/13/190022713.db2.gz LAHBDDXAWSKKMQ-JTQLQIEISA-N 1 1 281.287 -0.510 40 0 CBABMO CC(C)n1nccc1C(=O)N1CC[N@@H+](C)C[C@@H](C(N)=O)C1 ZINC000257278710 190025295 /nfs/dbraw/zinc/02/52/95/190025295.db2.gz ODIJUSFOQKXFPO-LLVKDONJSA-N 1 1 293.371 -0.047 40 0 CBABMO O=C(N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O)c1cncnc1 ZINC000257285797 190027252 /nfs/dbraw/zinc/02/72/52/190027252.db2.gz PIXNJFUMGJZJLU-JHJVBQTASA-N 1 1 292.339 -0.570 40 0 CBABMO CNC(=O)[C@@H]1C[N@@H+](C)C[C@@H]1NC(=O)c1cccnc1 ZINC000257295013 190028755 /nfs/dbraw/zinc/02/87/55/190028755.db2.gz QWPIKCDKOWZRBS-MNOVXSKESA-N 1 1 262.313 -0.512 40 0 CBABMO CN(C)C(=O)[C@@H]1CN(Cc2cnn(C)c2)CC[N@@H+](C)C1 ZINC000257298703 190029044 /nfs/dbraw/zinc/02/90/44/190029044.db2.gz RMYHSRXWTHUDPR-ZDUSSCGKSA-N 1 1 279.388 -0.128 40 0 CBABMO C[N@H+]1CCN(C(=O)c2cccc(=O)[nH]2)C[C@H](C(N)=O)C1 ZINC000257316314 190032692 /nfs/dbraw/zinc/03/26/92/190032692.db2.gz VFAXLQFHQAHZCZ-SECBINFHSA-N 1 1 278.312 -0.724 40 0 CBABMO C[N@@H+](Cc1c[nH]c(=O)[nH]c1=O)[C@@H]1CCC[C@@H](O)[C@@H]1O ZINC000257333523 190035896 /nfs/dbraw/zinc/03/58/96/190035896.db2.gz YBXMOGWSGWOFIC-OPRDCNLKSA-N 1 1 269.301 -0.406 40 0 CBABMO CN(C)C(=O)[C@H]1C[N@H+](C)CCN1C(=O)c1ccncc1 ZINC000257340090 190037374 /nfs/dbraw/zinc/03/73/74/190037374.db2.gz ZEMNTFHVFXHSEM-GFCCVEGCSA-N 1 1 276.340 -0.074 40 0 CBABMO CN(C)C(=O)[C@H]1C[N@@H+](C)CCN1C(=O)c1ccncc1 ZINC000257340090 190037375 /nfs/dbraw/zinc/03/73/75/190037375.db2.gz ZEMNTFHVFXHSEM-GFCCVEGCSA-N 1 1 276.340 -0.074 40 0 CBABMO COCC[N@@H+]1CCO[C@H]2CCN(C(=O)COC)C[C@@H]21 ZINC000108532147 285053391 /nfs/dbraw/zinc/05/33/91/285053391.db2.gz UBDZRXIFOVMVEJ-RYUDHWBXSA-N 1 1 272.345 -0.419 40 0 CBABMO COCC[N@H+]1CCO[C@H]2CCN(C(=O)COC)C[C@@H]21 ZINC000108532147 285053393 /nfs/dbraw/zinc/05/33/93/285053393.db2.gz UBDZRXIFOVMVEJ-RYUDHWBXSA-N 1 1 272.345 -0.419 40 0 CBABMO CC[N@H+]1CCN(S(C)(=O)=O)C[C@@H](C(=O)N(C)C)C1 ZINC000257232769 285331700 /nfs/dbraw/zinc/33/17/00/285331700.db2.gz GMIJXLYFFBUKQG-JTQLQIEISA-N 1 1 277.390 -0.712 40 0 CBABMO CC1CCN([C@H]2[C@@H](C[NH+](C)C)O[C@@H](CO)[C@H]2O)CC1 ZINC000020466036 171209241 /nfs/dbraw/zinc/20/92/41/171209241.db2.gz LIDOBJLELNGKTO-ZOBORPQBSA-N 1 1 272.389 -0.231 40 0 biogenic,in-vitro CBABMO C[NH+](C)C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCCCC1 ZINC000020465734 171209428 /nfs/dbraw/zinc/20/94/28/171209428.db2.gz LKAKFPMASSTTNS-MROQNXINSA-N 1 1 258.362 -0.477 40 0 biogenic,in-vitro CBABMO CC(C)[N@@H+]1CCN(C(=O)c2cnccn2)[C@H](C(N)=O)C1 ZINC000072350914 176373532 /nfs/dbraw/zinc/37/35/32/176373532.db2.gz BHVQAFNYQCRJLH-NSHDSACASA-N 1 1 277.328 -0.503 40 0 CBABMO CC(C)[N@H+]1CCN(C(=O)c2cnccn2)[C@H](C(N)=O)C1 ZINC000072350914 176373533 /nfs/dbraw/zinc/37/35/33/176373533.db2.gz BHVQAFNYQCRJLH-NSHDSACASA-N 1 1 277.328 -0.503 40 0 CBABMO CNC(=O)[C@H]1C[N@H+](Cc2ccccc2)CCN1CC(N)=O ZINC000072367831 176382437 /nfs/dbraw/zinc/38/24/37/176382437.db2.gz IKMKHAKITRGNBA-CYBMUJFWSA-N 1 1 290.367 -0.596 40 0 CBABMO CNC(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCN1CC(N)=O ZINC000072367831 176382439 /nfs/dbraw/zinc/38/24/39/176382439.db2.gz IKMKHAKITRGNBA-CYBMUJFWSA-N 1 1 290.367 -0.596 40 0 CBABMO C[N@@H+]1CCC[C@@H]1c1cncc(C(=O)NCCO)n1 ZINC000072387053 176392490 /nfs/dbraw/zinc/39/24/90/176392490.db2.gz IVLIRMWGTTUACH-LLVKDONJSA-N 1 1 250.302 -0.035 40 0 CBABMO C[N@H+]1CCC[C@@H]1c1cncc(C(=O)NCCO)n1 ZINC000072387053 176392491 /nfs/dbraw/zinc/39/24/91/176392491.db2.gz IVLIRMWGTTUACH-LLVKDONJSA-N 1 1 250.302 -0.035 40 0 CBABMO CC(=O)N1CC2(C1)C[N@@H+](CC(C)C)C[C@@H]1C[C@@H](O)CN12 ZINC000514289544 420356267 /nfs/dbraw/zinc/35/62/67/420356267.db2.gz NVLGALYYJSSDCW-UONOGXRCSA-N 1 1 281.400 -0.006 40 0 biogenic,in-vitro CBABMO CCN1CC2(C1)CN(C(=O)C(C)C)C[C@H]1C[C@@H](O)C[N@H+]12 ZINC000514289218 420357046 /nfs/dbraw/zinc/35/70/46/420357046.db2.gz JTTGKFDNUCOREK-CHWSQXEVSA-N 1 1 281.400 -0.006 40 0 biogenic,in-vitro CBABMO CCN1CC2(C1)CN(C(=O)C(C)C)C[C@H]1C[C@@H](O)C[N@@H+]12 ZINC000514289218 420357050 /nfs/dbraw/zinc/35/70/50/420357050.db2.gz JTTGKFDNUCOREK-CHWSQXEVSA-N 1 1 281.400 -0.006 40 0 biogenic,in-vitro CBABMO CC(=O)N1CC2(C1)CN(C(=O)C(C)C)C[C@@H]1C[C@@H](O)C[N@@H+]12 ZINC000514289479 420357476 /nfs/dbraw/zinc/35/74/76/420357476.db2.gz MAQGUBVROZKUNJ-QWHCGFSZSA-N 1 1 295.383 -0.479 40 0 biogenic,in-vitro CBABMO CC(=O)N1CC2(C1)CN(C(=O)C(C)C)C[C@@H]1C[C@@H](O)C[N@H+]12 ZINC000514289479 420357480 /nfs/dbraw/zinc/35/74/80/420357480.db2.gz MAQGUBVROZKUNJ-QWHCGFSZSA-N 1 1 295.383 -0.479 40 0 biogenic,in-vitro CBABMO CCn1nc(N)cc1C(=O)NCCC[NH+]1CCOCC1 ZINC000685936504 545083031 /nfs/dbraw/zinc/08/30/31/545083031.db2.gz BXZOIOSURFMGTR-UHFFFAOYSA-N 1 1 281.360 -0.063 40 0 CBABMO CNC(=O)[C@@H]1CN(C(=O)C2CCOCC2)CC[N@@H+](C)C1 ZINC000257225456 277013911 /nfs/dbraw/zinc/01/39/11/277013911.db2.gz FGGZBFUENLHDNO-LBPRGKRZSA-N 1 1 283.372 -0.451 40 0 CBABMO CNC(=O)[C@H]1C[NH2+]CCN1C(=O)Cc1csc(C)n1 ZINC000257262731 277014089 /nfs/dbraw/zinc/01/40/89/277014089.db2.gz LMPHJVYJNHEKGG-SNVBAGLBSA-N 1 1 282.369 -0.460 40 0 CBABMO C[C@@]1(O)CCOC[C@H]1[NH2+]CCN[C@H]1COCC[C@@]1(C)O ZINC000022592136 279174462 /nfs/dbraw/zinc/17/44/62/279174462.db2.gz HGGBXLHXQOKCHV-XJFOESAGSA-N 1 1 288.388 -0.755 40 0 CBABMO Cn1cc(C[N@@H+]2CCc3nnc(CO)n3CC2)cn1 ZINC000096084559 279337435 /nfs/dbraw/zinc/33/74/35/279337435.db2.gz BSPFYLCEBJAKHH-UHFFFAOYSA-N 1 1 262.317 -0.438 40 0 CBABMO NC(=O)[C@@H]1C[NH2+]CCN1C(=O)c1ccc(F)cc1 ZINC000088661969 303305965 /nfs/dbraw/zinc/30/59/65/303305965.db2.gz LIZKGDRSTNIFBZ-JTQLQIEISA-N 1 1 251.261 -0.275 40 0 CBABMO C[N@H+]1C[C@@H](CO)CC12CN(C(=O)C1CC(O)C1)C2 ZINC000585093937 570251146 /nfs/dbraw/zinc/25/11/46/570251146.db2.gz QLWAHLXIGQWDCF-WHXUTIOJSA-N 1 1 254.330 -0.718 40 0 CBABMO COC[C@H]1C[N@@H+](C)C2(CN(C(=O)C3CC(O)C3)C2)C1 ZINC000585093997 570251155 /nfs/dbraw/zinc/25/11/55/570251155.db2.gz XMCWGPOBQWQGFF-VOMCLLRMSA-N 1 1 268.357 -0.064 40 0 CBABMO CNC(=O)CN1CCO[C@H]2C[N@@H+](CC3CC3)C[C@H]21 ZINC000096054337 185075849 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ZINC000257243128 190018652 /nfs/dbraw/zinc/01/86/52/190018652.db2.gz IFOLKPQGRVCKBA-CYBMUJFWSA-N 1 1 276.340 -0.153 40 0 CBABMO C[N@@H+]1CCC[C@@H]1c1nnc2n1CCN(CC(N)=O)C2 ZINC000257261457 190022050 /nfs/dbraw/zinc/02/20/50/190022050.db2.gz LHJWWBIGAOXGCC-SECBINFHSA-N 1 1 264.333 -0.654 40 0 CBABMO C[N@H+]1CCC[C@@H]1c1nnc2n1CCN(CC(N)=O)C2 ZINC000257261457 190022051 /nfs/dbraw/zinc/02/20/51/190022051.db2.gz LHJWWBIGAOXGCC-SECBINFHSA-N 1 1 264.333 -0.654 40 0 CBABMO C[N@H+]1CCN(C(=O)Cc2cccnc2)C[C@@H](C(N)=O)C1 ZINC000257282520 190025977 /nfs/dbraw/zinc/02/59/77/190025977.db2.gz OUAOBVCMMVNSFM-LBPRGKRZSA-N 1 1 276.340 -0.500 40 0 CBABMO NC(=O)c1cnn2c1nccc2[C@H]1CCC[N@@H+](CCO)C1 ZINC000257273039 190024781 /nfs/dbraw/zinc/02/47/81/190024781.db2.gz NEYUFKCBGRDUKA-JTQLQIEISA-N 1 1 289.339 0.000 40 0 CBABMO CNC(=O)[C@H]1CN(Cc2cncn2C)CC[N@@H+](C)C1 ZINC000257309790 190031488 /nfs/dbraw/zinc/03/14/88/190031488.db2.gz UCKHLLKVOBDLNW-LLVKDONJSA-N 1 1 265.361 -0.470 40 0 CBABMO CCN1CCC([N@@H+]2CCN(C(C)=O)C[C@H](C(N)=O)C2)CC1 ZINC000257289197 190027951 /nfs/dbraw/zinc/02/79/51/190027951.db2.gz PXLIGIPWVZKASV-ZDUSSCGKSA-N 1 1 296.415 -0.264 40 0 CBABMO CCN1CCC([N@H+]2CCN(C(C)=O)C[C@H](C(N)=O)C2)CC1 ZINC000257289197 190027952 /nfs/dbraw/zinc/02/79/52/190027952.db2.gz PXLIGIPWVZKASV-ZDUSSCGKSA-N 1 1 296.415 -0.264 40 0 CBABMO O=C(N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O)c1cccnn1 ZINC000257330420 190035907 /nfs/dbraw/zinc/03/59/07/190035907.db2.gz XOHSYSMLRFGZCB-RAIGVLPGSA-N 1 1 292.339 -0.570 40 0 CBABMO COCC[N@@H+]1CCc2nnc(CN3CCCC3=O)n2CC1 ZINC000096084959 285061285 /nfs/dbraw/zinc/06/12/85/285061285.db2.gz MFEIYGVYZAUIKR-UHFFFAOYSA-N 1 1 293.371 -0.095 40 0 CBABMO C[C@@H](C(=O)NC[C@H]1CCCO1)N1CC[NH+](C)CC1 ZINC000022585730 171392396 /nfs/dbraw/zinc/39/23/96/171392396.db2.gz MRYMRZSRVFFEIX-NWDGAFQWSA-N 1 1 255.362 -0.083 40 0 CBABMO C[N@@H+]1CCN(C(=O)COc2ccccc2F)[C@H](C(N)=O)C1 ZINC000072350839 176373718 /nfs/dbraw/zinc/37/37/18/176373718.db2.gz YTRRHGMANBKYND-NSHDSACASA-N 1 1 295.314 -0.168 40 0 CBABMO C[N@H+]1CCN(C(=O)COc2ccccc2F)[C@H](C(N)=O)C1 ZINC000072350839 176373719 /nfs/dbraw/zinc/37/37/19/176373719.db2.gz YTRRHGMANBKYND-NSHDSACASA-N 1 1 295.314 -0.168 40 0 CBABMO CN(C)C(=O)[C@@H]1C[N@H+](Cc2cnn(C)c2)CCN1C ZINC000072367992 176382736 /nfs/dbraw/zinc/38/27/36/176382736.db2.gz QLUSOHUBEYOQIJ-LBPRGKRZSA-N 1 1 265.361 -0.376 40 0 CBABMO CN(C)C(=O)[C@@H]1C[N@@H+](Cc2cnn(C)c2)CCN1C ZINC000072367992 176382737 /nfs/dbraw/zinc/38/27/37/176382737.db2.gz QLUSOHUBEYOQIJ-LBPRGKRZSA-N 1 1 265.361 -0.376 40 0 CBABMO C[N@H+]1CCC[C@@H](c2nnc3n2CCN(CC(N)=O)CC3)C1 ZINC000072367797 176382938 /nfs/dbraw/zinc/38/29/38/176382938.db2.gz DQNRMGQSHWBMDD-LLVKDONJSA-N 1 1 292.387 -0.569 40 0 CBABMO C[N@@H+]1CCC[C@H]1c1cncc(C(=O)NCCO)n1 ZINC000072387054 176392493 /nfs/dbraw/zinc/39/24/93/176392493.db2.gz IVLIRMWGTTUACH-NSHDSACASA-N 1 1 250.302 -0.035 40 0 CBABMO C[N@H+]1CCC[C@H]1c1cncc(C(=O)NCCO)n1 ZINC000072387054 176392494 /nfs/dbraw/zinc/39/24/94/176392494.db2.gz IVLIRMWGTTUACH-NSHDSACASA-N 1 1 250.302 -0.035 40 0 CBABMO COCC(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2ccccn2)[C@@H]1O ZINC000077264120 177246725 /nfs/dbraw/zinc/24/67/25/177246725.db2.gz RJDOSSFQWLMLOY-BZPMIXESSA-N 1 1 295.339 -0.938 40 0 biogenic,in-vitro CBABMO CCS(=O)(=O)N(C)CC(=O)N1CC[NH+](C)CC1 ZINC000078353998 177335110 /nfs/dbraw/zinc/33/51/10/177335110.db2.gz RSIGFHWSAOWJGC-UHFFFAOYSA-N 1 1 263.363 -0.958 40 0 CBABMO Nc1cn(CCF)nc1C(=O)NCCC[NH+]1CCOCC1 ZINC000685936074 545082705 /nfs/dbraw/zinc/08/27/05/545082705.db2.gz CVZSGJAQAUHPDT-UHFFFAOYSA-N 1 1 299.350 -0.113 40 0 CBABMO CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(C[NH+](C3CCC3)C2)C1=O ZINC000225381005 277019978 /nfs/dbraw/zinc/01/99/78/277019978.db2.gz QFWDKNAQOVZMIV-MNOVXSKESA-N 1 1 279.340 -0.973 40 0 biogenic,in-vitro CBABMO CNC(=O)[C@H]1CN(c2cc(C)ncn2)CC[N@@H+](C)C1 ZINC000257305281 277245638 /nfs/dbraw/zinc/24/56/38/277245638.db2.gz SPGLKOUQINRHPZ-LLVKDONJSA-N 1 1 263.345 -0.101 40 0 CBABMO O=C1CO[C@H]2CC[N@H+](Cc3ncc[nH]3)CC[C@@H]2N1 ZINC000257293734 280267071 /nfs/dbraw/zinc/26/70/71/280267071.db2.gz QQYRFCOBGZKCGR-UWVGGRQHSA-N 1 1 250.302 -0.111 40 0 CBABMO O=C1CO[C@H]2CC[N@@H+](Cc3ncc[nH]3)CC[C@@H]2N1 ZINC000257293734 280267072 /nfs/dbraw/zinc/26/70/72/280267072.db2.gz QQYRFCOBGZKCGR-UWVGGRQHSA-N 1 1 250.302 -0.111 40 0 CBABMO [NH3+]CC(=O)N1CCC[C@@](O)(CN2CCOCC2)CC1 ZINC000257271119 303365991 /nfs/dbraw/zinc/36/59/91/303365991.db2.gz MWYBNNRZURZQGF-ZDUSSCGKSA-N 1 1 271.361 -0.979 40 0 CBABMO COC[C@@H]1C[N@@H+](C)C2(CN(C(=O)c3cc(=O)[nH]cn3)C2)C1 ZINC000585093992 570251103 /nfs/dbraw/zinc/25/11/03/570251103.db2.gz XHHOKRHLACOQLA-JTQLQIEISA-N 1 1 292.339 -0.025 40 0 CBABMO COCCNC(=O)[C@]12COC[C@H]1C[N@H+](C1CCOCC1)C2 ZINC000096111146 185101645 /nfs/dbraw/zinc/10/16/45/185101645.db2.gz RRTYDINUIQWODE-IUODEOHRSA-N 1 1 298.383 -0.124 40 0 CBABMO NC(=O)[C@H]1C[NH2+]CCN1C(=O)COc1ccccc1 ZINC000088662304 179648249 /nfs/dbraw/zinc/64/82/49/179648249.db2.gz JYQPPRQSSWQXNB-LLVKDONJSA-N 1 1 263.297 -0.649 40 0 CBABMO CC[N@H+]1CCC[C@H]1CNC(=O)C(=O)NCCOC ZINC000006953154 351325621 /nfs/dbraw/zinc/32/56/21/351325621.db2.gz BFAHEWONQGGFFK-JTQLQIEISA-N 1 1 257.334 -0.651 40 0 CBABMO C[NH+]1CCN(Cc2nnnn2C[C@@H]2CCCO2)CC1 ZINC000019590078 351350578 /nfs/dbraw/zinc/35/05/78/351350578.db2.gz SESWILXASOQADF-NSHDSACASA-N 1 1 266.349 -0.401 40 0 CBABMO O=C(NCCC[NH+]1CCOCC1)C(=O)NC1CCCC1 ZINC000023960881 351360626 /nfs/dbraw/zinc/36/06/26/351360626.db2.gz SXDVFROLFXRVFJ-UHFFFAOYSA-N 1 1 283.372 -0.116 40 0 CBABMO CNC(=O)[C@H]1C[NH2+]CCN1C(=O)c1ccc(F)cc1 ZINC000089084916 351727704 /nfs/dbraw/zinc/72/77/04/351727704.db2.gz JSVOFMYTZPKHKW-LLVKDONJSA-N 1 1 265.288 -0.014 40 0 CBABMO C[N@H+]1CCC[C@H](C(=O)NCCN2CCOCC2)C1 ZINC000082303285 351711974 /nfs/dbraw/zinc/71/19/74/351711974.db2.gz YHIIZTCTBDVYDA-LBPRGKRZSA-N 1 1 255.362 -0.223 40 0 CBABMO CCNC(=O)[C@@H]1CCC[N@H+]1C1(C(=O)NC)CCOCC1 ZINC000096113114 351772676 /nfs/dbraw/zinc/77/26/76/351772676.db2.gz JLQWLWSLGSYUNN-NSHDSACASA-N 1 1 283.372 -0.118 40 0 biogenic,in-vitro CBABMO CN(C)C(=O)[C@H]1CCS(=O)(=O)[C@@H]2C[N@H+](C)C[C@@H]21 ZINC000096250924 351773943 /nfs/dbraw/zinc/77/39/43/351773943.db2.gz BSAMMUDEFRDWFD-IVZWLZJFSA-N 1 1 260.359 -0.561 40 0 CBABMO CN(C)C(=O)[C@H]1CCS(=O)(=O)[C@@H]2C[N@@H+](C)C[C@@H]21 ZINC000096250924 351773946 /nfs/dbraw/zinc/77/39/46/351773946.db2.gz BSAMMUDEFRDWFD-IVZWLZJFSA-N 1 1 260.359 -0.561 40 0 CBABMO CC(=O)N[C@H]1C[N@H+](C)C2(C1)CCN(CCO)CC2 ZINC000205699678 352229009 /nfs/dbraw/zinc/22/90/09/352229009.db2.gz PMWNTQXALLXQBM-GFCCVEGCSA-N 1 1 255.362 -0.347 40 0 CBABMO CC(=O)N[C@H]1CN(C)C2(C1)CC[NH+](CCO)CC2 ZINC000205699678 352229010 /nfs/dbraw/zinc/22/90/10/352229010.db2.gz PMWNTQXALLXQBM-GFCCVEGCSA-N 1 1 255.362 -0.347 40 0 CBABMO O=CN[C@H]1CS(=O)(=O)C[C@H]1[NH2+]Cc1ccccc1 ZINC000217403389 352233158 /nfs/dbraw/zinc/23/31/58/352233158.db2.gz NACKGVBCWGRRCO-NEPJUHHUSA-N 1 1 268.338 -0.312 40 0 CBABMO CCn1cc(-c2noc(C[NH2+]C)n2)c(=O)[nH]c1=O ZINC000409443445 353927946 /nfs/dbraw/zinc/92/79/46/353927946.db2.gz NDWGEQDNEUJYFB-UHFFFAOYSA-N 1 1 251.246 -0.262 40 0 CBABMO CNC(=O)[C@@H]1CN(C)CCN(C(=O)C2([NH3+])CCCC2)C1 ZINC000585182315 355046757 /nfs/dbraw/zinc/04/67/57/355046757.db2.gz BYKDRFOYFRTEBZ-LLVKDONJSA-N 1 1 282.388 -0.606 40 0 CBABMO Cc1n[nH]cc1C[N@@H+]1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C(C)C ZINC000585295159 355048978 /nfs/dbraw/zinc/04/89/78/355048978.db2.gz NPJZLLCKMAYLBW-XQHKEYJVSA-N 1 1 269.345 -0.359 40 0 CBABMO Cc1cccc(C[N@@H+]2[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2C)n1 ZINC000585293757 355049015 /nfs/dbraw/zinc/04/90/15/355049015.db2.gz ADBJWFBNDQEPMP-ZBAXXZLZSA-N 1 1 252.314 -0.323 40 0 CBABMO CC(C)NC(=O)N1CC2(C1)C[N@@H+](C)C[C@@H]1COCCN12 ZINC000604381708 355723929 /nfs/dbraw/zinc/72/39/29/355723929.db2.gz LHPUYHAYCDVLMU-GFCCVEGCSA-N 1 1 282.388 -0.195 40 0 biogenic,in-vitro CBABMO NC(=O)[C@@H](Cc1ccc(O)cc1)[NH+](CCO)CCO ZINC000001701264 283313152 /nfs/dbraw/zinc/31/31/52/283313152.db2.gz CAAOTSFCYULVPT-GFCCVEGCSA-N 1 1 268.313 -0.925 40 0 CBABMO Cc1nc(CC(=O)N2CC[N@H+](C)C[C@@H](C(N)=O)C2)cs1 ZINC000257206140 190011633 /nfs/dbraw/zinc/01/16/33/190011633.db2.gz BCALEVHUQDETGG-SNVBAGLBSA-N 1 1 296.396 -0.130 40 0 CBABMO CNC(=O)[C@]1(C)CN(C(=O)Cn2cc[nH+]c2C)CCO1 ZINC000257218122 190013643 /nfs/dbraw/zinc/01/36/43/190013643.db2.gz DBYQHTGLODRDKX-ZDUSSCGKSA-N 1 1 280.328 -0.445 40 0 CBABMO CCc1nccn1CC(=O)N1CC[N@@H+](C)C[C@@H](C(N)=O)C1 ZINC000257234323 190017332 /nfs/dbraw/zinc/01/73/32/190017332.db2.gz GSZVPACFAVWCBZ-LLVKDONJSA-N 1 1 293.371 -0.679 40 0 CBABMO CC(=O)N1CC[N@H+](Cc2ccncc2)C[C@@H](C(N)=O)C1 ZINC000257238916 190017888 /nfs/dbraw/zinc/01/78/88/190017888.db2.gz HNCJESDGXCQYDH-CYBMUJFWSA-N 1 1 276.340 -0.153 40 0 CBABMO CC(=O)N1CC[N@@H+](Cc2ccncc2)C[C@@H](C(N)=O)C1 ZINC000257238916 190017889 /nfs/dbraw/zinc/01/78/89/190017889.db2.gz HNCJESDGXCQYDH-CYBMUJFWSA-N 1 1 276.340 -0.153 40 0 CBABMO CNC(=O)[C@@H]1C[N@@H+](C(C)C)CCN1C(=O)c1cnccn1 ZINC000257244387 190018992 /nfs/dbraw/zinc/01/89/92/190018992.db2.gz ILBFBMLBQABAQX-LBPRGKRZSA-N 1 1 291.355 -0.243 40 0 CBABMO CNC(=O)[C@@H]1C[N@H+](C(C)C)CCN1C(=O)c1cnccn1 ZINC000257244387 190018993 /nfs/dbraw/zinc/01/89/93/190018993.db2.gz ILBFBMLBQABAQX-LBPRGKRZSA-N 1 1 291.355 -0.243 40 0 CBABMO CNC(=O)[C@H]1C[N@@H+](C(C)C)CCN1C(=O)c1cnccn1 ZINC000257244386 190018996 /nfs/dbraw/zinc/01/89/96/190018996.db2.gz ILBFBMLBQABAQX-GFCCVEGCSA-N 1 1 291.355 -0.243 40 0 CBABMO CNC(=O)[C@H]1C[N@H+](C(C)C)CCN1C(=O)c1cnccn1 ZINC000257244386 190018997 /nfs/dbraw/zinc/01/89/97/190018997.db2.gz ILBFBMLBQABAQX-GFCCVEGCSA-N 1 1 291.355 -0.243 40 0 CBABMO CCn1nc(C(=O)N2CC[N@@H+](C)C[C@H](C(N)=O)C2)cc1C ZINC000257265100 190023470 /nfs/dbraw/zinc/02/34/70/190023470.db2.gz LXIBXFWZNUFLGS-NSHDSACASA-N 1 1 293.371 -0.299 40 0 CBABMO Cc1cc(C(=O)N2CC[N@H+](C)C[C@H](C(N)=O)C2)no1 ZINC000257254869 190021042 /nfs/dbraw/zinc/02/10/42/190021042.db2.gz KEZZCWNVZJWXPF-VIFPVBQESA-N 1 1 266.301 -0.528 40 0 CBABMO CNC(=O)[C@@H]1CN(C(=O)c2cc(C)on2)CC[N@@H+](C)C1 ZINC000257263443 190022355 /nfs/dbraw/zinc/02/23/55/190022355.db2.gz LPYKGWJCXSUUIX-JTQLQIEISA-N 1 1 280.328 -0.267 40 0 CBABMO C[N@@H+](CCC(=O)N[C@@H]1CC[C@@H](O)[C@@H]1O)Cc1cccnc1 ZINC000257279865 190025634 /nfs/dbraw/zinc/02/56/34/190025634.db2.gz OIMOZPBEMBBPBD-UMVBOHGHSA-N 1 1 293.367 -0.096 40 0 CBABMO CNC(=O)[C@H]1CN(C(=O)Cn2cc(C)cn2)CC[N@@H+](C)C1 ZINC000257276483 190024463 /nfs/dbraw/zinc/02/44/63/190024463.db2.gz NTXNSYNHDNSHFN-GFCCVEGCSA-N 1 1 293.371 -0.672 40 0 CBABMO CNC(=O)[C@@H]1CN(C(=O)Cn2cc(C)cn2)CC[N@@H+](C)C1 ZINC000257276484 190024834 /nfs/dbraw/zinc/02/48/34/190024834.db2.gz NTXNSYNHDNSHFN-LBPRGKRZSA-N 1 1 293.371 -0.672 40 0 CBABMO CNC(=O)[C@@H]1CN(Cc2cncn2C)CC[N@@H+](C)C1 ZINC000257309791 190031501 /nfs/dbraw/zinc/03/15/01/190031501.db2.gz UCKHLLKVOBDLNW-NSHDSACASA-N 1 1 265.361 -0.470 40 0 CBABMO CC(=O)N[C@H]1CC[N@H+](Cc2cncnc2)CC[C@@H]1O ZINC000257301165 190030695 /nfs/dbraw/zinc/03/06/95/190030695.db2.gz RXGJUSDMSSGQOY-STQMWFEESA-N 1 1 264.329 -0.062 40 0 CBABMO CC(=O)N[C@H]1CC[N@@H+](Cc2cncnc2)CC[C@@H]1O ZINC000257301165 190030696 /nfs/dbraw/zinc/03/06/96/190030696.db2.gz RXGJUSDMSSGQOY-STQMWFEESA-N 1 1 264.329 -0.062 40 0 CBABMO C[N@H+]1CCN(Cc2cscn2)C[C@H](C(N)=O)C1 ZINC000257331259 190035838 /nfs/dbraw/zinc/03/58/38/190035838.db2.gz XSBBVCXSNJGNQV-SECBINFHSA-N 1 1 254.359 -0.008 40 0 CBABMO CN(C)C(=O)[C@H]1CN(CCO)CC[N@H+](C2CCOCC2)C1 ZINC000257339818 190037042 /nfs/dbraw/zinc/03/70/42/190037042.db2.gz ZDIZPALEDOPGKW-ZDUSSCGKSA-N 1 1 299.415 -0.520 40 0 CBABMO O=c1[nH]c(N2CC[NH+](CCO)CC2)nc2c1CCCC2 ZINC000024252078 285196568 /nfs/dbraw/zinc/19/65/68/285196568.db2.gz ADUXNCTVTZMVOL-UHFFFAOYSA-N 1 1 278.356 -0.237 40 0 CBABMO COCCC(=O)N1CC[C@@](O)(C[NH+]2CCOCC2)C1 ZINC000257231147 292273971 /nfs/dbraw/zinc/27/39/71/292273971.db2.gz GFMNMEIIIJLCCB-CYBMUJFWSA-N 1 1 272.345 -0.682 40 0 CBABMO CC(C)[N@@H+](CCO)C[C@@H](O)Cn1cnc2c1ncnc2N ZINC000005498916 170104885 /nfs/dbraw/zinc/10/48/85/170104885.db2.gz GWHMMEXQNSJLJS-SNVBAGLBSA-N 1 1 294.359 -0.528 40 0 CBABMO Nc1[nH+]cnc2c1ccn2[C@@H]1C[C@H](O)[C@H](CO)O1 ZINC000034239370 411625303 /nfs/dbraw/zinc/62/53/03/411625303.db2.gz NIJSNUNKSPLDTO-CIUDSAMLSA-N 1 1 250.258 -0.346 40 0 CBABMO CC[NH+]1CCN(C(=O)CN(C)S(C)(=O)=O)CC1 ZINC000022606644 171393754 /nfs/dbraw/zinc/39/37/54/171393754.db2.gz PFJQRCVHFGHMHC-UHFFFAOYSA-N 1 1 263.363 -0.958 40 0 CBABMO C[N@H+]1CCC[C@H](c2nnc3n2CCN(CC(N)=O)CC3)C1 ZINC000072367796 176382620 /nfs/dbraw/zinc/38/26/20/176382620.db2.gz DQNRMGQSHWBMDD-NSHDSACASA-N 1 1 292.387 -0.569 40 0 CBABMO CC(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2ccccn2)[C@@H]1O ZINC000077263795 177246444 /nfs/dbraw/zinc/24/64/44/177246444.db2.gz QYLWYVIULSUZFF-UPJWGTAASA-N 1 1 265.313 -0.564 40 0 biogenic,in-vitro CBABMO CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)C1(CN)C[NH3+] ZINC000218131958 419564989 /nfs/dbraw/zinc/56/49/89/419564989.db2.gz ZPFCMPLLJUFSCQ-NEPJUHHUSA-N 1 1 298.364 -0.171 40 0 CBABMO CC(=O)N1CC2(C1)CN(C(=O)C(C)C)C[C@H]1C[C@@H](O)C[N@@H+]12 ZINC000514289478 420355941 /nfs/dbraw/zinc/35/59/41/420355941.db2.gz MAQGUBVROZKUNJ-CHWSQXEVSA-N 1 1 295.383 -0.479 40 0 biogenic,in-vitro CBABMO CC(=O)N1CC2(C1)CN(C(=O)C(C)C)C[C@H]1C[C@@H](O)C[N@H+]12 ZINC000514289478 420355944 /nfs/dbraw/zinc/35/59/44/420355944.db2.gz MAQGUBVROZKUNJ-CHWSQXEVSA-N 1 1 295.383 -0.479 40 0 biogenic,in-vitro CBABMO CC(=O)N1CC2(C1)C[N@@H+](CC(C)C)C[C@H]1C[C@@H](O)CN12 ZINC000514289545 420358014 /nfs/dbraw/zinc/35/80/14/420358014.db2.gz NVLGALYYJSSDCW-ZIAGYGMSSA-N 1 1 281.400 -0.006 40 0 biogenic,in-vitro CBABMO CNC(=O)[C@@H]1C[N@H+](C)CCN1C(=O)c1cccnc1 ZINC000257240506 277009953 /nfs/dbraw/zinc/00/99/53/277009953.db2.gz HTUFGXVEXPOFDP-NSHDSACASA-N 1 1 262.313 -0.416 40 0 CBABMO CNC(=O)[C@@H]1C[N@@H+](C)CCN1C(=O)c1cccnc1 ZINC000257240506 277009954 /nfs/dbraw/zinc/00/99/54/277009954.db2.gz HTUFGXVEXPOFDP-NSHDSACASA-N 1 1 262.313 -0.416 40 0 CBABMO CNC(=O)[C@@H]1C[N@@H+](C)C[C@@H]1NC(=O)c1cscn1 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VNJDSSYCWCAVSO-AWEZNQCLSA-N 1 1 294.355 -0.821 40 0 CBABMO CN1CCC([N@@H+]2CCN(C)C[C@H](C(N)=O)C2)CC1 ZINC000257285944 352386139 /nfs/dbraw/zinc/38/61/39/352386139.db2.gz PJMULDQADYHUBR-NSHDSACASA-N 1 1 254.378 -0.571 40 0 CBABMO CN1CCC([N@H+]2CCN(C)C[C@H](C(N)=O)C2)CC1 ZINC000257285944 352386141 /nfs/dbraw/zinc/38/61/41/352386141.db2.gz PJMULDQADYHUBR-NSHDSACASA-N 1 1 254.378 -0.571 40 0 CBABMO C[NH2+]Cc1nc(-c2cn(CCOC)c(=O)[nH]c2=O)no1 ZINC000409442975 353927749 /nfs/dbraw/zinc/92/77/49/353927749.db2.gz FACXBFSZUORSSS-UHFFFAOYSA-N 1 1 281.272 -0.635 40 0 CBABMO O=C1NC(=O)C(=CN2CC[NH+](CCO)CC2)S1 ZINC000584906290 355045730 /nfs/dbraw/zinc/04/57/30/355045730.db2.gz UNJBMKGEZKILPT-FPLPWBNLSA-N 1 1 257.315 -0.579 40 0 CBABMO CO[C@@H]1CC[N@@H+](CC(=O)NC(C)C)C[C@H]1CC(N)=O ZINC000585273919 355046498 /nfs/dbraw/zinc/04/64/98/355046498.db2.gz GLMMRJNEOLJLSX-GHMZBOCLSA-N 1 1 271.361 -0.277 40 0 CBABMO C[N@H+]1C[C@H](NC(=O)C[NH+]2CCCCCC2)[C@H](C(N)=O)C1 ZINC000585182339 355046891 /nfs/dbraw/zinc/04/68/91/355046891.db2.gz SWMSALIAYYGALJ-NEPJUHHUSA-N 1 1 282.388 -0.606 40 0 CBABMO C[N@H+]1C[C@H](NC(=O)CN2CCCCCC2)[C@H](C(N)=O)C1 ZINC000585182339 355046895 /nfs/dbraw/zinc/04/68/95/355046895.db2.gz SWMSALIAYYGALJ-NEPJUHHUSA-N 1 1 282.388 -0.606 40 0 CBABMO CN(C)C(=O)[C@@H]1CNCC[N@H+](C2CCOCC2)C1 ZINC000072344443 372769161 /nfs/dbraw/zinc/76/91/61/372769161.db2.gz IFLRQXYDOZEUMC-LLVKDONJSA-N 1 1 255.362 -0.225 40 0 CBABMO CN(C)C(=O)[C@H]1CNCC[N@H+](C2CCOCC2)C1 ZINC000072344444 372770448 /nfs/dbraw/zinc/77/04/48/372770448.db2.gz IFLRQXYDOZEUMC-NSHDSACASA-N 1 1 255.362 -0.225 40 0 CBABMO CNC(=O)C[N@@H+]1CCOC[C@@]2(CCCN(C(C)=O)C2)C1 ZINC000096076389 372776744 /nfs/dbraw/zinc/77/67/44/372776744.db2.gz YKCGQNFLCGIRBT-AWEZNQCLSA-N 1 1 283.372 -0.307 40 0 CBABMO CNC(=O)C[N@H+]1CCOC[C@@]2(CCCN(C(C)=O)C2)C1 ZINC000096076389 372776748 /nfs/dbraw/zinc/77/67/48/372776748.db2.gz YKCGQNFLCGIRBT-AWEZNQCLSA-N 1 1 283.372 -0.307 40 0 CBABMO C[N@@H+]1C[C@@H]2Cc3nnc(C(=O)NC4CC4)n3C[C@H]2C1 ZINC000306129741 372967327 /nfs/dbraw/zinc/96/73/27/372967327.db2.gz ILNYEJCSAZRHOQ-DTWKUNHWSA-N 1 1 261.329 -0.096 40 0 CBABMO CC[N@H+]1C[C@@H]2C[C@@H](O)CN2C2(CN(C(C)=O)C2)C1 ZINC000514290263 373755725 /nfs/dbraw/zinc/75/57/25/373755725.db2.gz VVPBTXIROJTENQ-NWDGAFQWSA-N 1 1 253.346 -0.642 40 0 biogenic,in-vitro CBABMO CCN1C[C@@H]2C[C@@H](O)C[N@@H+]2C2(CN(C(C)=O)C2)C1 ZINC000514290263 373755730 /nfs/dbraw/zinc/75/57/30/373755730.db2.gz VVPBTXIROJTENQ-NWDGAFQWSA-N 1 1 253.346 -0.642 40 0 biogenic,in-vitro CBABMO CCN1C[C@@H]2C[C@@H](O)C[N@H+]2C2(CN(C(C)=O)C2)C1 ZINC000514290263 373755734 /nfs/dbraw/zinc/75/57/34/373755734.db2.gz VVPBTXIROJTENQ-NWDGAFQWSA-N 1 1 253.346 -0.642 40 0 biogenic,in-vitro CBABMO Cn1nccc1C(=O)N[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257211457 190012674 /nfs/dbraw/zinc/01/26/74/190012674.db2.gz BYXPIVYVOVTBDB-NQBHXWOUSA-N 1 1 294.355 -0.626 40 0 CBABMO Cc1ncsc1C(=O)N1CC[N@@H+](C)C[C@@H](C(N)=O)C1 ZINC000257228469 190016413 /nfs/dbraw/zinc/01/64/13/190016413.db2.gz FTZMXFVKMKJIQS-SECBINFHSA-N 1 1 282.369 -0.059 40 0 CBABMO Cc1ncsc1C(=O)N1CC[N@H+](C)C[C@@H](C(N)=O)C1 ZINC000257228469 190016414 /nfs/dbraw/zinc/01/64/14/190016414.db2.gz FTZMXFVKMKJIQS-SECBINFHSA-N 1 1 282.369 -0.059 40 0 CBABMO COCCC(=O)N1CC[N@H+](C(C)C)C[C@@H]1C(N)=O ZINC000257243017 190018368 /nfs/dbraw/zinc/01/83/68/190018368.db2.gz IFEKEHKQGCTOCX-SNVBAGLBSA-N 1 1 257.334 -0.571 40 0 CBABMO [NH3+]CC(=O)N1CCC[C@](O)(CN2CCOCC2)CC1 ZINC000257271118 190023724 /nfs/dbraw/zinc/02/37/24/190023724.db2.gz MWYBNNRZURZQGF-CYBMUJFWSA-N 1 1 271.361 -0.979 40 0 CBABMO Cc1ccnn1CCC(=O)N1CC[N@H+](C)C[C@@H](C(N)=O)C1 ZINC000257285402 190026715 /nfs/dbraw/zinc/02/67/15/190026715.db2.gz PGYGLMPGNFWTCU-GFCCVEGCSA-N 1 1 293.371 -0.543 40 0 CBABMO C[N@@H+]1CCN(C(=O)Cc2ccc(F)cc2)[C@@H](C(N)=O)C1 ZINC000257329175 190035074 /nfs/dbraw/zinc/03/50/74/190035074.db2.gz XIVAFJLHERIKPV-GFCCVEGCSA-N 1 1 279.315 -0.004 40 0 CBABMO C[N@H+]1CCN(C(=O)Cc2ccc(F)cc2)[C@@H](C(N)=O)C1 ZINC000257329175 190035075 /nfs/dbraw/zinc/03/50/75/190035075.db2.gz XIVAFJLHERIKPV-GFCCVEGCSA-N 1 1 279.315 -0.004 40 0 CBABMO COC(=O)[C@H]1CC(=O)N(CCC[NH+]2CCOCC2)C1 ZINC000045958441 175389523 /nfs/dbraw/zinc/38/95/23/175389523.db2.gz DPQNBTFZMMSUCH-NSHDSACASA-N 1 1 270.329 -0.270 40 0 CBABMO CNC(=O)[C@@H]1C[N@H+](Cc2ccccc2)CCN1CC(N)=O ZINC000072367830 176382447 /nfs/dbraw/zinc/38/24/47/176382447.db2.gz IKMKHAKITRGNBA-ZDUSSCGKSA-N 1 1 290.367 -0.596 40 0 CBABMO CNC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCN1CC(N)=O ZINC000072367830 176382448 /nfs/dbraw/zinc/38/24/48/176382448.db2.gz IKMKHAKITRGNBA-ZDUSSCGKSA-N 1 1 290.367 -0.596 40 0 CBABMO Cn1ncc(N)c1C(=O)NCCC[NH+]1CCOCC1 ZINC000087871747 544432966 /nfs/dbraw/zinc/43/29/66/544432966.db2.gz MXWLQWOFUGUXBA-UHFFFAOYSA-N 1 1 267.333 -0.546 40 0 CBABMO Cn1cc(N)c(C(=O)NCCC[NH+]2CCOCC2)n1 ZINC000087863224 544433463 /nfs/dbraw/zinc/43/34/63/544433463.db2.gz DEGLLVXDCNGJRW-UHFFFAOYSA-N 1 1 267.333 -0.546 40 0 CBABMO CN(C)C(=O)[C@@H]1CN(c2ncccn2)CC[N@@H+](C)C1 ZINC000257286931 419597493 /nfs/dbraw/zinc/59/74/93/419597493.db2.gz PNRYDKWCDGMRJM-NSHDSACASA-N 1 1 263.345 -0.067 40 0 CBABMO CC(=O)N1C[C@H]2C[C@@H](O)C[N@H+]2C2(CN(C(=O)C(C)C)C2)C1 ZINC000514289160 420355897 /nfs/dbraw/zinc/35/58/97/420355897.db2.gz IWCMZRKJPJADCP-CHWSQXEVSA-N 1 1 295.383 -0.479 40 0 biogenic,in-vitro CBABMO CC(=O)N1C[C@H]2C[C@@H](O)C[N@@H+]2C2(CN(C(=O)C(C)C)C2)C1 ZINC000514289160 420355906 /nfs/dbraw/zinc/35/59/06/420355906.db2.gz IWCMZRKJPJADCP-CHWSQXEVSA-N 1 1 295.383 -0.479 40 0 biogenic,in-vitro CBABMO CCN1CC2(C1)CN(C(C)=O)C[C@H]1C[C@@H](O)C[N@@H+]12 ZINC000514289494 420356751 /nfs/dbraw/zinc/35/67/51/420356751.db2.gz MNMGMJHFLMYQFB-VXGBXAGGSA-N 1 1 253.346 -0.642 40 0 biogenic,in-vitro CBABMO COC[C@H]1CCC[N@H+]1C[C@@H]1OC[C@H](NC(=O)C2CC2)[C@H]1O ZINC000514289184 420357671 /nfs/dbraw/zinc/35/76/71/420357671.db2.gz YMHOQNNZHDQHPN-ZOBORPQBSA-N 1 1 298.383 -0.248 40 0 biogenic,in-vitro CBABMO C[N@@H+]1Cc2cncn2[C@@H](C(=O)N2CCOCC2)C1 ZINC000248095176 277213148 /nfs/dbraw/zinc/21/31/48/277213148.db2.gz XHPNKOLRALXQTG-LLVKDONJSA-N 1 1 250.302 -0.272 40 0 CBABMO CC(=O)N1CC[C@H]2[C@@H](C[C@](C)(CO)[N@H+]2CC(=O)N(C)C)C1 ZINC000257202176 278057527 /nfs/dbraw/zinc/05/75/27/278057527.db2.gz AKTLTJXYAWMVQH-KCQAQPDRSA-N 1 1 297.399 -0.232 40 0 CBABMO NC(=O)CN1C(=O)CO[C@H]2C[N@@H+](C3CCCCC3)C[C@H]21 ZINC000067897679 295044947 /nfs/dbraw/zinc/04/49/47/295044947.db2.gz VVFGRJNUVDEPPB-NEPJUHHUSA-N 1 1 281.356 -0.284 40 0 biogenic,in-vitro CBABMO COC[C@@H]1CN(S(=O)(=O)c2cn[nH]c2)CC[N@H+](C)C1 ZINC000248053809 334294165 /nfs/dbraw/zinc/29/41/65/334294165.db2.gz RSBSWOWGXZLYHL-JTQLQIEISA-N 1 1 288.373 -0.392 40 0 CBABMO COC[C@@H]1CN(S(=O)(=O)c2cn[nH]c2)CC[N@@H+](C)C1 ZINC000248053809 334294167 /nfs/dbraw/zinc/29/41/67/334294167.db2.gz RSBSWOWGXZLYHL-JTQLQIEISA-N 1 1 288.373 -0.392 40 0 CBABMO CCCNC(=O)C1=NO[C@]2(C1)CCC[N@@H+](C[C@@H](O)CO)C2 ZINC000585101061 567906655 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C[NH+]1CCN(c2nc3c(c(CC(N)=O)n2)CCC3)CC1 ZINC000087493499 135050135 /nfs/dbraw/zinc/05/01/35/135050135.db2.gz BLVFUYQXZXNFBF-UHFFFAOYSA-N 1 1 275.356 -0.255 40 0 CBABMO CCCCOC[C@@H](O)CN1CC[NH+](CCO)CC1 ZINC000022802842 171399377 /nfs/dbraw/zinc/39/93/77/171399377.db2.gz FCVRACRBWIGLJQ-ZDUSSCGKSA-N 1 1 260.378 -0.226 40 0 CBABMO NC(=O)[C@@H]1CC(=O)N(CCC[NH+]2CCOCC2)C1 ZINC000045958444 175389374 /nfs/dbraw/zinc/38/93/74/175389374.db2.gz BIHFRAHRVSAMJO-SNVBAGLBSA-N 1 1 255.318 -0.958 40 0 CBABMO CNC(=O)[C@H]1C[N@H+](C)CCN1C(=O)c1cn(C)nc1C ZINC000072350849 176373667 /nfs/dbraw/zinc/37/36/67/176373667.db2.gz UBERQWKRPMULJI-LLVKDONJSA-N 1 1 279.344 -0.769 40 0 CBABMO CNC(=O)[C@H]1C[N@@H+](C)CCN1C(=O)c1cn(C)nc1C ZINC000072350849 176373669 /nfs/dbraw/zinc/37/36/69/176373669.db2.gz UBERQWKRPMULJI-LLVKDONJSA-N 1 1 279.344 -0.769 40 0 CBABMO CC(C)(C)CC(=O)NC[C@H]1OC[C@@H]([NH2+]C2COC2)[C@@H]1O ZINC000096296135 419474213 /nfs/dbraw/zinc/47/42/13/419474213.db2.gz RIZPAHPWUTWTTB-WZRBSPASSA-N 1 1 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