smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CS(=O)(=O)N1CC[C@](O)(CN2CCc3ccccc3C2)C1 ZINC000072369226 191139383 /nfs/dbraw/zinc/13/93/83/191139383.db2.gz AQFGTKUWFUWCPB-HNNXBMFYSA-N 0 1 310.419 0.441 40 0 DCABMN Cc1nc(NCC(=O)N2CCCCC2)cc([C@H]2CNCCO2)n1 ZINC000072387082 191145430 /nfs/dbraw/zinc/14/54/30/191145430.db2.gz WDRONXYQAITMPW-CQSZACIVSA-N 0 1 319.409 0.870 40 0 DCABMN Cc1ccc(NC(=N)NC(=N)NC(=O)c2nccnc2N)cc1 ZINC000003850486 181049915 /nfs/dbraw/zinc/04/99/15/181049915.db2.gz LXNQQDQMLPWPAM-UHFFFAOYSA-N 0 1 312.337 0.668 40 0 DCABMN CC(=O)NCc1cnc([C@@H]2CN(Cc3cc[nH]n3)CCO2)[nH]1 ZINC000257216768 202951897 /nfs/dbraw/zinc/95/18/97/202951897.db2.gz CVZBRVLUWHPGGY-ZDUSSCGKSA-N 0 1 304.354 0.342 40 0 DCABMN CS(=O)(=O)N[C@@H]1CN(Cc2cccc3ccccc32)C[C@H]1O ZINC000257300264 203025965 /nfs/dbraw/zinc/02/59/65/203025965.db2.gz RTRBELNVRJJRJU-HZPDHXFCSA-N 0 1 320.414 0.934 40 0 DCABMN CCn1nccc1C(=O)N1CCC[C@@H](NC(=O)CN(C)C)CC1 ZINC000019749096 182143629 /nfs/dbraw/zinc/14/36/29/182143629.db2.gz DHACBBHXCMJEMP-CYBMUJFWSA-N 0 1 321.425 0.576 40 0 DCABMN CCN1CCC[C@@H]1CNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000012362097 395687389 /nfs/dbraw/zinc/68/73/89/395687389.db2.gz JIZOYWILBJVMIL-SNVBAGLBSA-N 0 1 324.406 0.619 40 0 DCABMN CNC(=O)CO[C@H]1CO[C@]2(C1)CCCN(Cc1cccnc1)C2 ZINC000096073542 395743024 /nfs/dbraw/zinc/74/30/24/395743024.db2.gz UHJXNMAQHYXALH-WBVHZDCISA-N 0 1 319.405 0.968 40 0 DCABMN CN1CC(=O)N(c2ccccc2)C[C@]12CC[N@@H+](CC(=O)[O-])C2 ZINC000096077278 395743372 /nfs/dbraw/zinc/74/33/72/395743372.db2.gz UYQMMCBFMVLQLU-MRXNPFEDSA-N 0 1 303.362 0.494 40 0 DCABMN CN(C)CC(=O)N1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21 ZINC000096100060 395744485 /nfs/dbraw/zinc/74/44/85/395744485.db2.gz XSZXODWVKGURBH-YCPHGPKFSA-N 0 1 305.378 0.780 40 0 DCABMN COc1ncccc1CN1CCC2(CC1)OCC(=O)N[C@@H]2C ZINC000096201484 395748925 /nfs/dbraw/zinc/74/89/25/395748925.db2.gz IJPPCGPDIKPKIP-GFCCVEGCSA-N 0 1 305.378 0.960 40 0 DCABMN Cn1nccc1CNC(=O)[C@@H]1CN(c2ccc(F)cc2)CCN1 ZINC000257209040 396038400 /nfs/dbraw/zinc/03/84/00/396038400.db2.gz BOTAVHQFBZCWBD-HNNXBMFYSA-N 0 1 317.368 0.654 40 0 DCABMN CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1[nH]ncc1Cl ZINC000585277267 396643715 /nfs/dbraw/zinc/64/37/15/396643715.db2.gz LQTVPTBTGMVENQ-CYBMUJFWSA-N 0 1 314.773 0.820 40 0 DCABMN O=C(CCc1ccc([C@@H]2CNCCO2)nc1)N1CCOCC1 ZINC000585177465 396642099 /nfs/dbraw/zinc/64/20/99/396642099.db2.gz VUKNJAIXZPZWOO-HNNXBMFYSA-N 0 1 305.378 0.534 40 0 DCABMN CC(C)N1CCO[C@]2(C1)COCCN(Cc1cnn(C)c1)C2 ZINC000096228944 415574668 /nfs/dbraw/zinc/57/46/68/415574668.db2.gz PLQCURFAOXVDLK-MRXNPFEDSA-N 0 1 308.426 0.732 40 0 DCABMN CN1CCN(C(=O)CSc2nc(-c3ccncc3)n[nH]2)CC1 ZINC000253562110 416334688 /nfs/dbraw/zinc/33/46/88/416334688.db2.gz CWQMYSJYVKHSQN-UHFFFAOYSA-N 0 1 318.406 0.733 40 0 DCABMN CN(C)CC(=O)N1CC[C@@]2(C[C@@H](Oc3cccnc3)CO2)C1 ZINC000096072519 276776779 /nfs/dbraw/zinc/77/67/79/276776779.db2.gz ATAAXPFOLVMUFV-GDBMZVCRSA-N 0 1 305.378 0.782 40 0 DCABMN CN(C)C(=O)[C@@H]1CN(C)CC[N@@H+](Cc2ccc(C(=O)[O-])cc2)C1 ZINC000257273705 289007500 /nfs/dbraw/zinc/00/75/00/289007500.db2.gz NHUVTMFFMWIHPV-OAHLLOKOSA-N 0 1 319.405 0.837 40 0 DCABMN CN(C)C(=O)[C@H]1CN(Cc2ccc(C(=O)[O-])cc2)CC[N@H+](C)C1 ZINC000257273705 289007503 /nfs/dbraw/zinc/00/75/03/289007503.db2.gz NHUVTMFFMWIHPV-OAHLLOKOSA-N 0 1 319.405 0.837 40 0 DCABMN CN(C)C(=O)[C@H]1CN(Cc2ccc(C(=O)[O-])cc2)CC[N@@H+](C)C1 ZINC000257273705 289007504 /nfs/dbraw/zinc/00/75/04/289007504.db2.gz NHUVTMFFMWIHPV-OAHLLOKOSA-N 0 1 319.405 0.837 40 0 DCABMN CN1c2ncccc2S(=O)(=O)N(C)[C@@H]2CN(CC3CC3)C[C@H]21 ZINC000306141197 290322323 /nfs/dbraw/zinc/32/23/23/290322323.db2.gz VOCSPVVGTKZYMS-CHWSQXEVSA-N 0 1 322.434 0.615 40 0 DCABMN CN1CCN(C[C@H]2CC3(CCN(C(=O)C4CC4)CC3)O2)CC1 ZINC000306142438 529773076 /nfs/dbraw/zinc/77/30/76/529773076.db2.gz WZIOHRNARIGWGL-OAHLLOKOSA-N 0 1 307.438 0.794 40 0 DCABMN CC(=O)N1CCCC[C@@H]1c1cc(C(=O)N2CCOCC2)[nH]n1 ZINC000072380458 191142510 /nfs/dbraw/zinc/14/25/10/191142510.db2.gz QOPWEQAHROWURC-CQSZACIVSA-N 0 1 306.366 0.956 40 0 DCABMN CNC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)c1cnccn1 ZINC000072388621 191146459 /nfs/dbraw/zinc/14/64/59/191146459.db2.gz ALPBJBCJRLIMFB-NSHDSACASA-N 0 1 300.322 0.537 40 0 DCABMN [NH3+][C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000004533519 181120985 /nfs/dbraw/zinc/12/09/85/181120985.db2.gz XMAUFHMAAVTODF-QWHCGFSZSA-N 0 1 302.334 0.092 40 0 endogenous,in-man DCABMN CS(=O)(=O)c1cn[nH]c1C[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000257330570 203054047 /nfs/dbraw/zinc/05/40/47/203054047.db2.gz XOYKGCJXIMXNQS-SECBINFHSA-N 0 1 321.424 0.027 40 0 DCABMN Cc1nc([C@H]2C[C@@H]3CCN(C(=O)c4ccnnc4)C[C@H]3O2)n[nH]1 ZINC000096046210 193498588 /nfs/dbraw/zinc/49/85/88/193498588.db2.gz YDJZMBRPGOFRPF-CYZMBNFOSA-N 0 1 314.349 0.895 40 0 DCABMN O=C([O-])c1ccccc1OCCC[NH+]1CCN(CCO)CC1 ZINC000019798077 182151140 /nfs/dbraw/zinc/15/11/40/182151140.db2.gz TZDODJKNCHPBBP-UHFFFAOYSA-N 0 1 308.378 0.764 40 0 DCABMN COC(=O)C(=O)[C@H](CC(=O)Nc1ccc(C)cc1)C(=O)OC ZINC000001624118 395680958 /nfs/dbraw/zinc/68/09/58/395680958.db2.gz CSUTXOGXZHIYAN-NSHDSACASA-N 0 1 307.302 0.855 40 0 DCABMN CN(C)C(=O)COC[C@H]1CN(C2CCC2)Cc2nnn(C)c21 ZINC000096198577 395748870 /nfs/dbraw/zinc/74/88/70/395748870.db2.gz WTTBAKAOTXHHMF-LLVKDONJSA-N 0 1 307.398 0.372 40 0 DCABMN O=C1CO[C@]2(CN1c1ccccn1)COCCN(CC1CC1)C2 ZINC000096051376 395741479 /nfs/dbraw/zinc/74/14/79/395741479.db2.gz FFXRGTMMVVLHPM-QGZVFWFLSA-N 0 1 317.389 0.926 40 0 DCABMN CN(C)CC(=O)N1C[C@@H](Oc2cccnc2)[C@H]2OCCC[C@H]21 ZINC000096065928 395742635 /nfs/dbraw/zinc/74/26/35/395742635.db2.gz XSZXODWVKGURBH-FMKPAKJESA-N 0 1 305.378 0.780 40 0 DCABMN Cc1cc(C(=O)N2CCc3c(CN(C)C)nn(C)c3C2)n[nH]1 ZINC000096084159 395743733 /nfs/dbraw/zinc/74/37/33/395743733.db2.gz SYDFRDDJKYYRJN-UHFFFAOYSA-N 0 1 302.382 0.712 40 0 DCABMN O=C([O-])C[N@H+]1CCOC[C@@]2(C[C@H](CNc3cccnc3)CO2)C1 ZINC000096240664 395750884 /nfs/dbraw/zinc/75/08/84/395750884.db2.gz MFMHLEYFUNMMCG-CZUORRHYSA-N 0 1 321.377 0.686 40 0 DCABMN O=C1CCCN1C[C@@H]1Cn2ccnc2CN(C[C@H]2CCOC2)C1 ZINC000107209592 395784823 /nfs/dbraw/zinc/78/48/23/395784823.db2.gz AMOUVZRXLRPKGM-CABCVRRESA-N 0 1 318.421 0.974 40 0 DCABMN COCCN1CCO[C@H]2CCN(C(=O)c3cc(C)[nH]n3)C[C@@H]21 ZINC000108529756 395790387 /nfs/dbraw/zinc/79/03/87/395790387.db2.gz RTARJRRIBCRJIJ-KBPBESRZSA-N 0 1 308.382 0.280 40 0 DCABMN CS(=O)(=O)N[C@@H]1COC[C@@H]2CN(Cc3cccnc3)C[C@@H]21 ZINC000247499557 395974871 /nfs/dbraw/zinc/97/48/71/395974871.db2.gz FDVRACNPDJVJHV-MELADBBJSA-N 0 1 311.407 0.078 40 0 DCABMN Cn1nccc1CN1CCOC[C@@H](Cc2cc(=O)[nH]cn2)C1 ZINC000257243039 396042584 /nfs/dbraw/zinc/04/25/84/396042584.db2.gz IFGROXCPBDEDFO-LBPRGKRZSA-N 0 1 303.366 0.607 40 0 DCABMN COCC(=O)N1C[C@@H]2COCCN2C2(CN(C3CCCC3)C2)C1 ZINC000604380998 397638919 /nfs/dbraw/zinc/63/89/19/397638919.db2.gz ANNDHOGCFAUSHP-OAHLLOKOSA-N 0 1 323.437 0.173 40 0 biogenic,in-vitro DCABMN c1cnc(N2CC3(C2)CC[C@H](CN2CCOCC2)CO3)nc1 ZINC000247953452 296633292 /nfs/dbraw/zinc/63/32/92/296633292.db2.gz KYKJQMMKHIXXBC-CQSZACIVSA-N 0 1 304.394 0.794 40 0 DCABMN CNC(=O)[C@@H]1C[C@H]2CN(C(=O)C3CCOCC3)C[C@H]2N1C(C)C ZINC000096054247 415578621 /nfs/dbraw/zinc/57/86/21/415578621.db2.gz GJDKEPMLMHHNQP-SOUVJXGZSA-N 0 1 323.437 0.469 40 0 DCABMN O=c1cc(C[C@H]2COCC[N@H+](CC3(O)CCOCC3)C2)nc[nH]1 ZINC000257259328 416335212 /nfs/dbraw/zinc/33/52/12/416335212.db2.gz KXVDQPGOCZODNN-CYBMUJFWSA-N 0 1 323.393 0.215 40 0 DCABMN CCNc1nc(C(=O)NC[C@H]2CCCCN2CCO)cs1 ZINC000452391834 417485275 /nfs/dbraw/zinc/48/52/75/417485275.db2.gz QMOOTJFZQKWQCS-LLVKDONJSA-N 0 1 312.439 1.152 40 0 DCABMN CN(C)Cc1cnc2n1CCN(C(=O)c1cccn1C)CC2 ZINC000096196793 273803134 /nfs/dbraw/zinc/80/31/34/273803134.db2.gz CEKXUESXUVAINC-UHFFFAOYSA-N 0 1 301.394 0.982 40 0 DCABMN CC(=O)N1CC[C@H]2[C@@H](C[C@](C)(CO)N2C(=O)c2ccn[nH]2)C1 ZINC000257257367 278057514 /nfs/dbraw/zinc/05/75/14/278057514.db2.gz KPHRSTVNVLBQBQ-CORIIIEPSA-N 0 1 306.366 0.244 40 0 DCABMN CCOC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(C)=O ZINC000118098189 1176619851 /nfs/dbraw/zinc/61/98/51/1176619851.db2.gz XRQLYHSMCYDJQX-WPRPVWTQSA-N 0 1 316.354 0.537 40 0 DCABMN CN(C)CC(=O)N1CC[C@H](Oc2ccccc2)[C@@H](CC(N)=O)C1 ZINC000257302140 203028452 /nfs/dbraw/zinc/02/84/52/203028452.db2.gz SBRKNQARBZORPN-ZFWWWQNUSA-N 0 1 319.405 0.720 40 0 DCABMN CN(C)c1nccnc1[C@H]1CN(C(=O)c2ccn[nH]2)CCO1 ZINC000257340025 203063451 /nfs/dbraw/zinc/06/34/51/203063451.db2.gz ZEESIVIWDYFXKS-LLVKDONJSA-N 0 1 302.338 0.479 40 0 DCABMN COc1cccc(C=O)c1OCCCN1CCN(CCO)CC1 ZINC000019798074 182150880 /nfs/dbraw/zinc/15/08/80/182150880.db2.gz VUWLMXGDABABDG-UHFFFAOYSA-N 0 1 322.405 0.887 40 0 DCABMN O=C([O-])c1cccc(OCCC[NH+]2CCN(CCO)CC2)c1 ZINC000019798076 182151031 /nfs/dbraw/zinc/15/10/31/182151031.db2.gz VVINXTWJVARJSM-UHFFFAOYSA-N 0 1 308.378 0.764 40 0 DCABMN O=C(NCc1ccncc1)c1n[nH]c2c1CS(=O)(=O)CC2 ZINC000041120920 183167835 /nfs/dbraw/zinc/16/78/35/183167835.db2.gz IQGXMTZLQLUGRG-UHFFFAOYSA-N 0 1 306.347 0.206 40 0 DCABMN Cc1ccccc1Cn1c2c([nH]c1=NN)n(C)c(=O)n(C)c2=O ZINC000000331206 395680176 /nfs/dbraw/zinc/68/01/76/395680176.db2.gz CPZDBELEOVAGSS-UHFFFAOYSA-N 0 1 314.349 0.076 40 0 DCABMN OCCN1CCN(C[C@@H](O)COC[C@H]2C[C@@H]3CC[C@H]2C3)CC1 ZINC000035052946 395718613 /nfs/dbraw/zinc/71/86/13/395718613.db2.gz SHXPZYFBFXCBKJ-YYIAUSFCSA-N 0 1 312.454 0.410 40 0 DCABMN Cn1cc(CN2CC[C@H]3O[C@@H](C(=O)NC4CC4)CC[C@H]32)cn1 ZINC000096187265 395747923 /nfs/dbraw/zinc/74/79/23/395747923.db2.gz XKSBUZMFSBUBAV-RBSFLKMASA-N 0 1 304.394 0.821 40 0 DCABMN Cn1cc(CN2C[C@H]3OCC[C@H]3[C@@H](C(=O)N3CCCO3)C2)cn1 ZINC000096065601 395742767 /nfs/dbraw/zinc/74/27/67/395742767.db2.gz APHRITYXRGCUCA-SOUVJXGZSA-N 0 1 320.393 0.421 40 0 DCABMN CC(=O)N1CC(=O)N(c2ccsc2)C[C@]12CCN(CCO)C2 ZINC000096238233 395751011 /nfs/dbraw/zinc/75/10/11/395751011.db2.gz GCGJYZJSANOBEH-OAHLLOKOSA-N 0 1 323.418 0.380 40 0 DCABMN COCCNS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000225287516 395859139 /nfs/dbraw/zinc/85/91/39/395859139.db2.gz CUJFWOMNLXZKFK-UHFFFAOYSA-N 0 1 322.412 0.447 40 0 DCABMN CS(=O)(=O)NC[C@@H]1CO[C@@H]2CN(Cc3ccsc3)C[C@H]12 ZINC000247518108 395975306 /nfs/dbraw/zinc/97/53/06/395975306.db2.gz KKJDJHTXNJPBAZ-JHJVBQTASA-N 0 1 316.448 0.744 40 0 DCABMN CN1C(=O)[C@@H]2[C@@H]3CCCN3[C@]3(c4ccccc4NC3=O)[C@H]2C1=O ZINC000248008968 395981669 /nfs/dbraw/zinc/98/16/69/395981669.db2.gz DCRBRVDUGWUHLR-SFDCBXKLSA-N 0 1 311.341 0.543 40 0 DCABMN CCC[N@@H+](Cc1ccccc1C(=O)[O-])[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291685 396648541 /nfs/dbraw/zinc/64/85/41/396648541.db2.gz RORSCOJOOGZNKQ-KFWWJZLASA-N 0 1 309.362 0.717 40 0 DCABMN COC(=O)[C@@H]1C[N@H+](CC(=O)[O-])CCN1C(=O)OC(C)(C)C ZINC000079420070 415469752 /nfs/dbraw/zinc/46/97/52/415469752.db2.gz BEXRKQIFOJAFJF-VIFPVBQESA-N 0 1 302.327 0.165 40 0 DCABMN COC(=O)[C@@H]1C[N@@H+](CC(=O)[O-])CCN1C(=O)OC(C)(C)C ZINC000079420070 415469760 /nfs/dbraw/zinc/46/97/60/415469760.db2.gz BEXRKQIFOJAFJF-VIFPVBQESA-N 0 1 302.327 0.165 40 0 DCABMN Cn1cc(CN2C[C@H]3OCC[C@H]3[C@@H](C(=O)N3CCCC3)C2)cn1 ZINC000096041142 415570842 /nfs/dbraw/zinc/57/08/42/415570842.db2.gz ZUHJMEDGILAKIA-HRCADAONSA-N 0 1 318.421 0.879 40 0 DCABMN COCC(=O)N[C@@H]1CN(Cc2ccccn2)C[C@@H]2CCCO[C@H]12 ZINC000096040642 415572932 /nfs/dbraw/zinc/57/29/32/415572932.db2.gz LXIVTLUTRDMPCJ-LXZKKBNFSA-N 0 1 319.405 0.824 40 0 DCABMN CC(=O)N1CC2(C[C@@]1(C)CO)CCN(C(=O)c1ccn[nH]1)CC2 ZINC000257284926 416334918 /nfs/dbraw/zinc/33/49/18/416334918.db2.gz PEXAINLWDYESMB-HNNXBMFYSA-N 0 1 320.393 0.635 40 0 DCABMN O=S1(=O)C[C@H](NCCNCc2ccccc2Cl)[C@H](O)C1 ZINC000575421783 417534294 /nfs/dbraw/zinc/53/42/94/417534294.db2.gz RMBVIRZBMXFHFS-QWHCGFSZSA-N 0 1 318.826 0.177 40 0 DCABMN COCCN1CC[C@@]2(C1)COCc1c(C)nc(N(C)C)nc12 ZINC000096244450 274032934 /nfs/dbraw/zinc/03/29/34/274032934.db2.gz BVPNJJZQRMTIBI-MRXNPFEDSA-N 0 1 306.410 0.971 40 0 DCABMN CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1cc2c(s1)CCC2 ZINC000257224780 277245530 /nfs/dbraw/zinc/24/55/30/277245530.db2.gz FDIBHXGLSDBRFQ-MNOVXSKESA-N 0 1 307.419 0.643 40 0 DCABMN CCN1CCN(CC(=O)N2[C@@H]3CC[C@H]2Cc2nnsc23)CC1 ZINC000019528146 279353009 /nfs/dbraw/zinc/35/30/09/279353009.db2.gz MXOJKGNCGCXTHV-WCQYABFASA-N 0 1 321.450 0.764 40 0 DCABMN CC(C)N1CCN(C(=O)Cc2ccc(F)cc2)[C@@H](C(N)=O)C1 ZINC000257313548 203038771 /nfs/dbraw/zinc/03/87/71/203038771.db2.gz UTCDFHAXNHRNME-CQSZACIVSA-N 0 1 307.369 0.775 40 0 DCABMN Cc1nc[nH]c1CN1CCOC[C@H](Cc2cc(=O)[nH]cn2)C1 ZINC000257320610 203045697 /nfs/dbraw/zinc/04/56/97/203045697.db2.gz VXOKNYGNAWGSGT-GFCCVEGCSA-N 0 1 303.366 0.905 40 0 DCABMN O[C@H]1[C@H](CN2CCC(F)(F)C2)OC[C@@H]1NCc1ccccn1 ZINC000514289168 257216522 /nfs/dbraw/zinc/21/65/22/257216522.db2.gz XVUFVEJVMOQIRH-MELADBBJSA-N 0 1 313.348 0.641 40 0 biogenic,in-vitro DCABMN O=C(C1CC1)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 ZINC000224321321 257233014 /nfs/dbraw/zinc/23/30/14/257233014.db2.gz VSEAPNCHKCERTB-UHFFFAOYSA-N 0 1 317.393 0.372 40 0 DCABMN COCCOC[C@]1(CNCc2nccs2)C[C@@H](O)[C@@H](O)C1 ZINC000107430835 257215619 /nfs/dbraw/zinc/21/56/19/257215619.db2.gz PYPKWJXGICYSRL-DABQJJPHSA-N 0 1 316.423 0.398 40 0 biogenic,in-vitro DCABMN NC(=O)CCC1C(=O)N=C(N)N1C(=O)OCc1ccccc1 ZINC000032068464 395709088 /nfs/dbraw/zinc/70/90/88/395709088.db2.gz FEAHAQRLGWPFHJ-SNVBAGLBSA-N 0 1 304.306 0.114 40 0 DCABMN CN(C)C(=O)CN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cccnc1 ZINC000096056540 395742033 /nfs/dbraw/zinc/74/20/33/395742033.db2.gz BKEODKVEKQRNPZ-HUUCEWRRSA-N 0 1 316.405 0.735 40 0 DCABMN O=C(c1ccn[nH]1)N1CC[C@]2(C[C@@H](Oc3ncccn3)CO2)C1 ZINC000096072572 395743394 /nfs/dbraw/zinc/74/33/94/395743394.db2.gz FZCMKQKLMFUXQU-ABAIWWIYSA-N 0 1 315.333 0.652 40 0 DCABMN O=C(c1cc[nH]n1)N1CCc2c(CNc3ncccn3)n[nH]c2C1 ZINC000096084123 395743880 /nfs/dbraw/zinc/74/38/80/395743880.db2.gz HQDUJNWTHXDNMO-UHFFFAOYSA-N 0 1 324.348 0.733 40 0 DCABMN O=C(c1ccn[nH]1)N1CCc2c(n[nH]c2CNc2ncccn2)C1 ZINC000096084123 395743881 /nfs/dbraw/zinc/74/38/81/395743881.db2.gz HQDUJNWTHXDNMO-UHFFFAOYSA-N 0 1 324.348 0.733 40 0 DCABMN O=C(c1ccn[nH]1)N1CCc2c(CNc3ncccn3)n[nH]c2C1 ZINC000096084123 395743882 /nfs/dbraw/zinc/74/38/82/395743882.db2.gz HQDUJNWTHXDNMO-UHFFFAOYSA-N 0 1 324.348 0.733 40 0 DCABMN Cn1cc(CN2CCC3(CC(NS(=O)(=O)C4CC4)C3)C2)cn1 ZINC000108534800 395790790 /nfs/dbraw/zinc/79/07/90/395790790.db2.gz GOUUTTKHOFCXCM-UHFFFAOYSA-N 0 1 324.450 0.856 40 0 DCABMN CN(C)Cc1ccnc([C@@H]2CCCN2S(=O)(=O)N(C)C)n1 ZINC000257202952 396037089 /nfs/dbraw/zinc/03/70/89/396037089.db2.gz ANZASHJFABGFMF-LBPRGKRZSA-N 0 1 313.427 0.482 40 0 DCABMN CC(C)N1CCN(C(=O)CCOc2ccccc2)[C@H](C(N)=O)C1 ZINC000257209411 396038291 /nfs/dbraw/zinc/03/82/91/396038291.db2.gz BQGJYQNBALNYNE-HNNXBMFYSA-N 0 1 319.405 0.862 40 0 DCABMN Cc1cn[nH]c1C[C@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1 ZINC000257216752 396038948 /nfs/dbraw/zinc/03/89/48/396038948.db2.gz CVXPDDBTXUSUGF-LLVKDONJSA-N 0 1 301.350 0.896 40 0 DCABMN CC(C)NC(=O)NC[C@H]1OC[C@@H](NCc2cccs2)[C@@H]1O ZINC000077264941 396216242 /nfs/dbraw/zinc/21/62/42/396216242.db2.gz HXEUIDPLOPBEGC-UPJWGTAASA-N 0 1 313.423 0.674 40 0 biogenic,in-vitro DCABMN COCCC(=O)N1CCN(CCc2ccccc2)C[C@H]1C(N)=O ZINC000257337923 416335308 /nfs/dbraw/zinc/33/53/08/416335308.db2.gz YVAXODFTTABQSK-HNNXBMFYSA-N 0 1 319.405 0.264 40 0 DCABMN COCCN1CC[C@]2(C1)COCc1c(C)nc(N(C)C)nc12 ZINC000096244451 274033533 /nfs/dbraw/zinc/03/35/33/274033533.db2.gz BVPNJJZQRMTIBI-INIZCTEOSA-N 0 1 306.410 0.971 40 0 DCABMN Cn1c2cc(NC=O)c(N3CCN(C)CC3)cc2n(C)c1=O ZINC000408527801 274888376 /nfs/dbraw/zinc/88/83/76/274888376.db2.gz GKOOWSOKYIHOKZ-UHFFFAOYSA-N 0 1 303.366 0.197 40 0 DCABMN COCCNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1cc(C)on1)C2 ZINC000097953332 332203441 /nfs/dbraw/zinc/20/34/41/332203441.db2.gz HXCQTSSZTQBWOL-GDBMZVCRSA-N 0 1 323.393 0.727 40 0 DCABMN Cc1cnn([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NCc3ccccn3)[C@@H]2O)c1 ZINC000952844720 768908954 /nfs/dbraw/zinc/90/89/54/768908954.db2.gz GZBKNWRNMKTQLE-DGXTUMSLSA-N 0 1 316.361 0.402 40 0 biogenic,in-vitro DCABMN O=C(c1cncnc1)N1CCC[C@H](c2cc(CCO)[nH]n2)C1 ZINC000072364072 191132991 /nfs/dbraw/zinc/13/29/91/191132991.db2.gz VUIQCAMQMJVLMU-NSHDSACASA-N 0 1 301.350 0.754 40 0 DCABMN CO[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CC[C@@H](O)[C@H]12)C(C)C ZINC000003876050 181051764 /nfs/dbraw/zinc/05/17/64/181051764.db2.gz LMFKRLGHEKVMNT-AEIGPULVSA-N 0 1 313.394 0.327 40 0 DCABMN COc1cc(C=O)ccc1OCCN1CCN(CCO)CC1 ZINC000020131554 182190980 /nfs/dbraw/zinc/19/09/80/182190980.db2.gz JTIDLJRNCUFFLY-UHFFFAOYSA-N 0 1 308.378 0.496 40 0 DCABMN Cc1ccc(NC(=O)C[C@@H](C(=O)[O-])[NH+]2CCNCC2)cc1C ZINC000022466420 182323068 /nfs/dbraw/zinc/32/30/68/182323068.db2.gz VHZXEKSUYFJPQQ-AWEZNQCLSA-N 0 1 305.378 0.990 40 0 DCABMN O=C(N[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O)C1CC1 ZINC000514288788 257216326 /nfs/dbraw/zinc/21/63/26/257216326.db2.gz CYTVUEJLPAQZKN-SDDRHHMPSA-N 0 1 304.337 0.372 40 0 biogenic,in-vitro DCABMN COCCO[C@@H]1C[C@H]2CN(C(=O)c3cccnc3)CCN2C1 ZINC000096183194 395747295 /nfs/dbraw/zinc/74/72/95/395747295.db2.gz KKVYILNMQBWGHQ-LSDHHAIUSA-N 0 1 305.378 0.643 40 0 DCABMN CS(=O)(=O)NC[C@H]1OC[C@@H]2CCN(Cc3ccoc3)C[C@@H]21 ZINC000096185444 395747525 /nfs/dbraw/zinc/74/75/25/395747525.db2.gz FFBMBQQBZZHBDS-MELADBBJSA-N 0 1 314.407 0.666 40 0 DCABMN O=C(N1CCOCC1)N1CCn2cc(CN3CCCC3)nc2C1 ZINC000096197251 395748255 /nfs/dbraw/zinc/74/82/55/395748255.db2.gz HEADHWWKUZXYHQ-UHFFFAOYSA-N 0 1 319.409 0.747 40 0 DCABMN CS(=O)(=O)N1CCOC[C@@]2(CCN(Cc3ccco3)C2)C1 ZINC000096202158 395749534 /nfs/dbraw/zinc/74/95/34/395749534.db2.gz XRXQEJBKEXDMOC-CQSZACIVSA-N 0 1 314.407 0.764 40 0 DCABMN Cc1nnc(C[C@H]2C[C@H]3CN(Cc4cnn(C)c4)C[C@H]3O2)o1 ZINC000096219160 395749905 /nfs/dbraw/zinc/74/99/05/395749905.db2.gz ZLSQTTUKSIDIMP-BFHYXJOUSA-N 0 1 303.366 0.944 40 0 DCABMN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1NC(=S)NC1=O ZINC000100149938 395762695 /nfs/dbraw/zinc/76/26/95/395762695.db2.gz UFKNVXBWMBITCM-PAKSIRSJSA-N 0 1 300.343 0.914 40 0 DCABMN O=C(NCCN1CCOCC1)c1c[nH]c2ccccc2c1=O ZINC000053760042 395888501 /nfs/dbraw/zinc/88/85/01/395888501.db2.gz GYGOJCMVYHIMQN-UHFFFAOYSA-N 0 1 301.346 0.590 40 0 DCABMN CC(=O)N1CC2(C[C@]1(C)CO)CCN(CC(=O)N(C)C)CC2 ZINC000257203592 396036894 /nfs/dbraw/zinc/03/68/94/396036894.db2.gz AQUFIASYLZDJAW-OAHLLOKOSA-N 0 1 311.426 0.160 40 0 DCABMN Cc1cc(N2CC[C@](O)(CN(C)C(=O)c3cnc[nH]3)C2)ncn1 ZINC000257221043 396039186 /nfs/dbraw/zinc/03/91/86/396039186.db2.gz DNHGGTACYRERKB-HNNXBMFYSA-N 0 1 316.365 0.222 40 0 DCABMN CC(=O)N[C@H]1CC[N@@H+](Cc2ccccc2C(=O)[O-])CC[C@@H]1O ZINC000257222304 396040093 /nfs/dbraw/zinc/04/00/93/396040093.db2.gz DSTVURGHJOUQTM-GJZGRUSLSA-N 0 1 306.362 0.846 40 0 DCABMN Cc1nc2cc(C(=O)N3CCN(C)C[C@@H](C(N)=O)C3)ccc2[nH]1 ZINC000257241210 396042598 /nfs/dbraw/zinc/04/25/98/396042598.db2.gz HXDOZIDDWCIPAL-GFCCVEGCSA-N 0 1 315.377 0.360 40 0 DCABMN c1c(NCCN2CCOCC2)nc(NC2CC2)nc1C1CC1 ZINC000328974899 416143331 /nfs/dbraw/zinc/14/33/31/416143331.db2.gz FHLLIEKGATWPQZ-UHFFFAOYSA-N 0 1 303.410 0.516 40 0 DCABMN O=CNc1ccc(C(=O)N2CCN([C@@H]3CCC[C@@H]3O)CC2)cc1 ZINC000363301615 262110528 /nfs/dbraw/zinc/11/05/28/262110528.db2.gz APBUWCWQCSZYJV-CVEARBPZSA-N 0 1 317.389 0.926 40 0 DCABMN CC(=O)N1CCN(CCC(F)(F)F)C[C@H](C(=O)N(C)C)C1 ZINC000257304696 278040530 /nfs/dbraw/zinc/04/05/30/278040530.db2.gz SMTHNTQZWVYMOL-NSHDSACASA-N 0 1 309.332 0.807 40 0 DCABMN CC(C)Nc1ncc(C[NH2+][C@H](Cc2cnc[nH]2)C(=O)[O-])cn1 ZINC000218760743 545940555 /nfs/dbraw/zinc/94/05/55/545940555.db2.gz MEFQWIAYBFJTPV-GFCCVEGCSA-N 0 1 304.354 0.806 40 0 DCABMN CN1CCN(C[C@@]2(O)CCN(C(=O)c3ccc(F)cc3)C2)CC1 ZINC000257305159 203028954 /nfs/dbraw/zinc/02/89/54/203028954.db2.gz SORSAFACJBRQSY-KRWDZBQOSA-N 0 1 321.396 0.650 40 0 DCABMN CN(C)C(=O)[C@@]1(CCCc2cccnc2)CCCN1C(=O)CN ZINC000257318937 203043556 /nfs/dbraw/zinc/04/35/56/203043556.db2.gz VPZZYANKDDUCQZ-QGZVFWFLSA-N 0 1 318.421 0.812 40 0 DCABMN COc1cc2c(c(OC)c1OC)CN[C@]1(C(=O)[O-])C[N@H+](C)C[C@H]21 ZINC000217674855 257131275 /nfs/dbraw/zinc/13/12/75/257131275.db2.gz QHPXSDWOGGTAIG-BDJLRTHQSA-N 0 1 322.361 0.668 40 0 DCABMN COc1cc2c(c(OC)c1OC)CN[C@]1(C(=O)[O-])C[N@@H+](C)C[C@H]21 ZINC000217674855 257131276 /nfs/dbraw/zinc/13/12/76/257131276.db2.gz QHPXSDWOGGTAIG-BDJLRTHQSA-N 0 1 322.361 0.668 40 0 DCABMN CCN1C[C@H]2C[C@@H](O)CN2C2(CN(C(=O)c3cccnc3)C2)C1 ZINC000514289763 257215429 /nfs/dbraw/zinc/21/54/29/257215429.db2.gz OKNTVMBNAYFQMX-HUUCEWRRSA-N 0 1 316.405 0.047 40 0 biogenic,in-vitro DCABMN [NH3+][C@H](CC(=O)[O-])c1cnc(NS(=O)(=O)c2ccccc2)nc1 ZINC000008701468 395684958 /nfs/dbraw/zinc/68/49/58/395684958.db2.gz FXHKFFPUFHLEMY-LLVKDONJSA-N 0 1 322.346 0.752 40 0 DCABMN CC(=O)Nc1nnc(S(=O)(=O)NCc2ccccn2)s1 ZINC000036182628 395722582 /nfs/dbraw/zinc/72/25/82/395722582.db2.gz KBXQAJZVDKWXGN-UHFFFAOYSA-N 0 1 313.364 0.370 40 0 DCABMN CCOCC(=O)N1C[C@@H]2CN(Cc3ccco3)CCO[C@@H]2C1 ZINC000096108163 395744814 /nfs/dbraw/zinc/74/48/14/395744814.db2.gz FRRVQTNZHNGACD-DZGCQCFKSA-N 0 1 308.378 0.975 40 0 DCABMN COCCNC(=O)C[C@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]2O1 ZINC000096219162 395749789 /nfs/dbraw/zinc/74/97/89/395749789.db2.gz CKTCBJPJTDVGQX-RRFJBIMHSA-N 0 1 322.409 0.162 40 0 DCABMN CS(=O)(=O)N1CCC[C@@]12CCCN(C(=O)c1ccn[nH]1)C2 ZINC000096215208 395750024 /nfs/dbraw/zinc/75/00/24/395750024.db2.gz KWPRDLXIEOJHFK-CYBMUJFWSA-N 0 1 312.395 0.440 40 0 DCABMN O=C([O-])C[N@H+]1CC[C@]2(CC(=O)N(c3ccc4c(c3)OCO4)C2)C1 ZINC000096239431 395751157 /nfs/dbraw/zinc/75/11/57/395751157.db2.gz VVAHPDVVMYPTGZ-INIZCTEOSA-N 0 1 318.329 0.929 40 0 DCABMN CNC(=O)CN1CC[C@H]2CN(C(=O)c3ccc(C)nc3)C[C@H]2C1 ZINC000096246115 395751514 /nfs/dbraw/zinc/75/15/14/395751514.db2.gz MNAWGVLTSCYJBG-LSDHHAIUSA-N 0 1 316.405 0.530 40 0 DCABMN CCC(=O)Nc1nnc(S(=O)(=O)NCc2ccco2)s1 ZINC000223078139 395854295 /nfs/dbraw/zinc/85/42/95/395854295.db2.gz AOIOXDAKIHTXLH-UHFFFAOYSA-N 0 1 316.364 0.958 40 0 DCABMN O=C([C@H]1CN(Cc2ccncc2)[C@@H]2CCO[C@@H]21)N1CCOCC1 ZINC000108534379 395790912 /nfs/dbraw/zinc/79/09/12/395790912.db2.gz XPMSHJNSGSLVSK-ARFHVFGLSA-N 0 1 317.389 0.530 40 0 DCABMN CC(=O)NCc1cnc([C@H]2CCN(C(=O)c3ocnc3C)C2)[nH]1 ZINC000257260779 416334957 /nfs/dbraw/zinc/33/49/57/416334957.db2.gz LEHRQRTXYZMFJM-NSHDSACASA-N 0 1 317.349 0.972 40 0 DCABMN CNC(=O)CC[C@]1(OC)CCCN(Cc2cnc(NC)nc2)C1 ZINC000585276702 416519868 /nfs/dbraw/zinc/51/98/68/416519868.db2.gz HKVDEEXGMSSUMQ-MRXNPFEDSA-N 0 1 321.425 1.026 40 0 DCABMN O=c1[n-]c(N2CCOCC2)nc2c1C[N@@H+](C1CCCC1)CC2 ZINC000012113727 275042270 /nfs/dbraw/zinc/04/22/70/275042270.db2.gz UTAGRMYGZRJRKP-UHFFFAOYSA-N 0 1 304.394 0.907 40 0 DCABMN O=c1[n-]c(N2CCOCC2)nc2c1C[N@H+](C1CCCC1)CC2 ZINC000012113727 275042271 /nfs/dbraw/zinc/04/22/71/275042271.db2.gz UTAGRMYGZRJRKP-UHFFFAOYSA-N 0 1 304.394 0.907 40 0 DCABMN COC[C@H]1CN(C(C)=O)CC12CCN(CC(=O)N(C)C)CC2 ZINC000247963677 293231815 /nfs/dbraw/zinc/23/18/15/293231815.db2.gz FXVLQIUMMFMHPM-CQSZACIVSA-N 0 1 311.426 0.282 40 0 DCABMN CC(=O)N1CCC[C@@H](c2cc(C(=O)N3CCOCC3)[nH]n2)C1 ZINC000072356363 191129915 /nfs/dbraw/zinc/12/99/15/191129915.db2.gz PFXAPDITIWLRLF-GFCCVEGCSA-N 0 1 306.366 0.608 40 0 DCABMN O=C([O-])[C@@H](Cc1cnc[nH]1)[NH2+]C[C@@H](O)COc1ccccc1 ZINC000006622735 181361274 /nfs/dbraw/zinc/36/12/74/181361274.db2.gz LLNFAFYDXKAKCD-TZMCWYRMSA-N 0 1 305.334 0.435 40 0 DCABMN O=C([O-])[C@H](Cc1cnc[nH]1)[NH2+]C[C@H](O)COc1ccccc1 ZINC000006622737 181361526 /nfs/dbraw/zinc/36/15/26/181361526.db2.gz LLNFAFYDXKAKCD-JSGCOSHPSA-N 0 1 305.334 0.435 40 0 DCABMN CN(C)C(=O)[C@@]1(CCCc2ccncc2)CCCN1C(=O)CN ZINC000257289032 203015565 /nfs/dbraw/zinc/01/55/65/203015565.db2.gz PWRRKVFCVZRAIK-QGZVFWFLSA-N 0 1 318.421 0.812 40 0 DCABMN CC(=O)N1CCN(Cc2cccc(C)n2)C[C@H](C(=O)N(C)C)C1 ZINC000257292925 203017849 /nfs/dbraw/zinc/01/78/49/203017849.db2.gz QNMHKVSXHGTACJ-HNNXBMFYSA-N 0 1 318.421 0.759 40 0 DCABMN Cc1n[nH]cc1CN1CC[C@H](O)[C@@H](n2ccc(=O)[nH]c2=O)CC1 ZINC000257312100 203036508 /nfs/dbraw/zinc/03/65/08/203036508.db2.gz UMNPTFXJZJKGRL-STQMWFEESA-N 0 1 319.365 0.178 40 0 DCABMN O=C(c1ccc2[nH]nnc2c1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257327609 203050122 /nfs/dbraw/zinc/05/01/22/203050122.db2.gz XCAVJPZGJRXMSC-ZFWWWQNUSA-N 0 1 302.334 0.714 40 0 DCABMN COCCN1CCOC[C@]2(CN(C(=O)CC3CC3)CCO2)C1 ZINC000096229398 285053227 /nfs/dbraw/zinc/05/32/27/285053227.db2.gz SWOJOMQXZHZSMA-MRXNPFEDSA-N 0 1 312.410 0.363 40 0 DCABMN Cn1cc(CN2CC[C@H]3OCC[C@@]3(C(=O)NCC3CC3)C2)cn1 ZINC000096038680 256552445 /nfs/dbraw/zinc/55/24/45/256552445.db2.gz KFPJEIOLSTZEGJ-NVXWUHKLSA-N 0 1 318.421 0.927 40 0 DCABMN CC(C)NC(=O)N[C@H]1CO[C@@H](CN2CCC(F)(F)CC2)[C@@H]1O ZINC000514289109 257216174 /nfs/dbraw/zinc/21/61/74/257216174.db2.gz TTWAZGTYBFQAMK-SDDRHHMPSA-N 0 1 321.368 0.553 40 0 biogenic,in-vitro DCABMN CCC(=O)N1CCN(c2cnnc(N3CCOCC3)c2)CC1 ZINC000224327589 257232978 /nfs/dbraw/zinc/23/29/78/257232978.db2.gz FHGAJANFJFXSKP-UHFFFAOYSA-N 0 1 305.382 0.372 40 0 DCABMN CC(C)C(=O)N1CCN(c2cc(N3CCOCC3)cnn2)CC1 ZINC000224316698 257233049 /nfs/dbraw/zinc/23/30/49/257233049.db2.gz ZLDMTKJNJBOMEZ-UHFFFAOYSA-N 0 1 319.409 0.618 40 0 DCABMN CN1CCN(CCO)C(=O)C12CCN(Cc1ccco1)CC2 ZINC000096050077 395741710 /nfs/dbraw/zinc/74/17/10/395741710.db2.gz COJCMOKQYWJSCG-UHFFFAOYSA-N 0 1 307.394 0.381 40 0 DCABMN CN(C)CC(=O)N1CCO[C@@H]2[C@@H](COc3ncccn3)CC[C@@H]21 ZINC000096082514 395743953 /nfs/dbraw/zinc/74/39/53/395743953.db2.gz BDCHLFJQJYSWPD-VNHYZAJKSA-N 0 1 320.393 0.423 40 0 DCABMN Cc1cnc(C(=O)N2CCc3c(CN(C)C)[nH]nc3C2)cn1 ZINC000096084094 395743960 /nfs/dbraw/zinc/74/39/60/395743960.db2.gz ADEJCCBJUDNBHA-UHFFFAOYSA-N 0 1 300.366 0.768 40 0 DCABMN O=C([C@H]1CO[C@@H]2CN(Cc3ccncc3)C[C@H]12)N1CCCO1 ZINC000096216823 395749796 /nfs/dbraw/zinc/74/97/96/395749796.db2.gz HSFDHTUBWCXTAN-QLFBSQMISA-N 0 1 303.362 0.692 40 0 DCABMN COc1ccccc1CN1CCN(C(C)=O)C[C@H](C(N)=O)C1 ZINC000257217209 396038692 /nfs/dbraw/zinc/03/86/92/396038692.db2.gz CYACTIPNAJSHCO-CQSZACIVSA-N 0 1 305.378 0.461 40 0 DCABMN COc1ccc(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)cc1F ZINC000257251045 396043858 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308.353 0.570 40 0 biogenic,in-vitro DCABMN O=C(c1cnc[nH]1)N1CCO[C@@](CO)(Cc2ccccc2F)C1 ZINC000585275850 396643206 /nfs/dbraw/zinc/64/32/06/396643206.db2.gz KHNLCUGHFCMZRS-INIZCTEOSA-N 0 1 319.336 0.995 40 0 DCABMN COc1ncc(CN2C[C@H](c3ccccc3)[C@@H](O)[C@H]2CO)cn1 ZINC000585293522 396648528 /nfs/dbraw/zinc/64/85/28/396648528.db2.gz YPCHOPLBWCTYIK-BZUAXINKSA-N 0 1 315.373 0.806 40 0 DCABMN CC(C)CN1CCN2[C@@H](C1)CN(S(C)(=O)=O)CC2(C)C ZINC000253409253 416334823 /nfs/dbraw/zinc/33/48/23/416334823.db2.gz ZVGUTUMRGXUEOV-ZDUSSCGKSA-N 0 1 303.472 0.682 40 0 biogenic,in-vitro DCABMN Nc1cc(CC[C@H]2CN(C(=O)c3ccncn3)CCO2)ccn1 ZINC000257285930 416334913 /nfs/dbraw/zinc/33/49/13/416334913.db2.gz PJLQLBSFRYYQFY-ZDUSSCGKSA-N 0 1 313.361 0.928 40 0 DCABMN C[C@@H]1CN(CCN2C[C@H](C)N(C=O)C[C@@H]2C)[C@H](C)CN1C=O ZINC000022580339 288175830 /nfs/dbraw/zinc/17/58/30/288175830.db2.gz GCZCLZLARXQADG-GEEKYZPCSA-N 0 1 310.442 0.088 40 0 DCABMN CC(=O)N1CCC[C@H](c2cc(C(=O)N3CCOCC3)[nH]n2)C1 ZINC000072356362 191130096 /nfs/dbraw/zinc/13/00/96/191130096.db2.gz PFXAPDITIWLRLF-LBPRGKRZSA-N 0 1 306.366 0.608 40 0 DCABMN Cn1cc(C(=O)N2CCC[C@H](c3cc(CCO)[nH]n3)C2)cn1 ZINC000072364393 191132994 /nfs/dbraw/zinc/13/29/94/191132994.db2.gz KNAGHQBVHCBZKE-NSHDSACASA-N 0 1 303.366 0.698 40 0 DCABMN COCC(=O)N1CCN(C)C[C@@H](Cc2cc(N(C)C)ncn2)C1 ZINC000072378178 191140636 /nfs/dbraw/zinc/14/06/36/191140636.db2.gz TUAUJTVGQXDLNA-CYBMUJFWSA-N 0 1 321.425 0.122 40 0 DCABMN Cc1nc(C(=O)N2CCC(C)(c3[nH]ncc3C(N)=O)CC2)co1 ZINC000072388913 191147579 /nfs/dbraw/zinc/14/75/79/191147579.db2.gz FNAMEDZIQUKWKM-UHFFFAOYSA-N 0 1 317.349 0.999 40 0 DCABMN CC(=O)N1[C@H]2CCN(C(=O)c3ccn[nH]3)C[C@@H]2C[C@]1(C)CO ZINC000257303495 203028536 /nfs/dbraw/zinc/02/85/36/203028536.db2.gz SHMUPKNGRFEXBJ-CORIIIEPSA-N 0 1 306.366 0.244 40 0 DCABMN CN(C)c1nccnc1[C@H]1CN(C(=O)c2cnc[nH]2)CCO1 ZINC000257278664 203006977 /nfs/dbraw/zinc/00/69/77/203006977.db2.gz ODDASHZHJAPGPU-LLVKDONJSA-N 0 1 302.338 0.479 40 0 DCABMN 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CCOC[C@@H]1CN(C)C2(CN(C(=O)c3cc(=O)[nH]cn3)C2)C1 ZINC000585093779 416518041 /nfs/dbraw/zinc/51/80/41/416518041.db2.gz FPYXTSHOHMOAPC-NSHDSACASA-N 0 1 306.366 0.365 40 0 DCABMN CC(=O)N1CCN(Cc2ccncc2)C[C@@]2(CC(=O)N(C)C2)C1 ZINC000097952742 332203353 /nfs/dbraw/zinc/20/33/53/332203353.db2.gz QGFBIYYJAAEXOO-KRWDZBQOSA-N 0 1 316.405 0.594 40 0 DCABMN CCN1CCN(CC(=O)N2CCO[C@H](c3nc(C)c[nH]3)C2)CC1 ZINC000257307070 203031584 /nfs/dbraw/zinc/03/15/84/203031584.db2.gz SXBZOIFBMAZJNE-AWEZNQCLSA-N 0 1 321.425 0.256 40 0 DCABMN O=C([O-])COc1ccccc1C[N@@H+]1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000257289363 203015552 /nfs/dbraw/zinc/01/55/52/203015552.db2.gz PYHDXSPOPXLPOV-GXTWGEPZSA-N 0 1 320.345 0.239 40 0 DCABMN O=C([O-])COc1ccccc1C[N@H+]1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000257289363 203015556 /nfs/dbraw/zinc/01/55/56/203015556.db2.gz PYHDXSPOPXLPOV-GXTWGEPZSA-N 0 1 320.345 0.239 40 0 DCABMN CN(C)C(=O)[C@@]1(CCCc2ccccn2)CCN1C(=O)CN ZINC000257319546 203043016 /nfs/dbraw/zinc/04/30/16/203043016.db2.gz VSZATWFZZZBBBP-MRXNPFEDSA-N 0 1 304.394 0.422 40 0 DCABMN CN1CCC([N@H+]2C[C@@H](O)[C@H](Oc3cccc(C(=O)[O-])c3)C2)CC1 ZINC000257337433 203061228 /nfs/dbraw/zinc/06/12/28/203061228.db2.gz YSSSMVJCGHLEHK-HZPDHXFCSA-N 0 1 320.389 0.903 40 0 DCABMN C[NH+]1CCC(N2C[C@@H](O)[C@H](Oc3cccc(C(=O)[O-])c3)C2)CC1 ZINC000257337433 203061231 /nfs/dbraw/zinc/06/12/31/203061231.db2.gz YSSSMVJCGHLEHK-HZPDHXFCSA-N 0 1 320.389 0.903 40 0 DCABMN C[C@H]1CN(c2nccc(CN3CCN(C)CC3)n2)C[C@H](C)O1 ZINC000019497692 395691043 /nfs/dbraw/zinc/69/10/43/395691043.db2.gz CZLJDLSZJZURJD-KBPBESRZSA-N 0 1 305.426 0.838 40 0 DCABMN COCCNC(=O)[C@H]1C[C@H]2[C@H](CCN2Cc2c(C)noc2C)O1 ZINC000096183614 395747265 /nfs/dbraw/zinc/74/72/65/395747265.db2.gz XWUSUCGWDLVCJM-SOUVJXGZSA-N 0 1 323.393 0.786 40 0 DCABMN CC(C)N1CCOC[C@@]2(CN(C(=O)c3cnccn3)CCO2)C1 ZINC000096049752 395741066 /nfs/dbraw/zinc/74/10/66/395741066.db2.gz YSXHRBIJKGSRSF-INIZCTEOSA-N 0 1 320.393 0.428 40 0 DCABMN CC(C)N1CCOC[C@]2(CN(C(=O)c3cnccn3)CCO2)C1 ZINC000096049751 395741165 /nfs/dbraw/zinc/74/11/65/395741165.db2.gz YSXHRBIJKGSRSF-MRXNPFEDSA-N 0 1 320.393 0.428 40 0 DCABMN COCC(=O)N1CC[C@H](OC)[C@H]2CN(Cc3ccco3)C[C@H]21 ZINC000096109502 395745072 /nfs/dbraw/zinc/74/50/72/395745072.db2.gz TUXAUSZIBGTEHT-ZNMIVQPWSA-N 0 1 308.378 0.974 40 0 DCABMN COCCNC(=O)C[C@@H]1C[C@H]2CN(Cc3ccncc3)C[C@H]2O1 ZINC000096207508 395749554 /nfs/dbraw/zinc/74/95/54/395749554.db2.gz OZWMSBARTOBKPE-HRCADAONSA-N 0 1 319.405 0.824 40 0 DCABMN CNC(=O)CN1CC[C@H]2CN(C(=O)c3ccccc3F)C[C@H]2C1 ZINC000096246119 395751441 /nfs/dbraw/zinc/75/14/41/395751441.db2.gz ZPUAUIDORNWWGB-QWHCGFSZSA-N 0 1 319.380 0.966 40 0 DCABMN Cc1cc(N2CC[C@@](O)(CN(C)C(=O)c3cnc[nH]3)C2)ncn1 ZINC000257221044 396038675 /nfs/dbraw/zinc/03/86/75/396038675.db2.gz DNHGGTACYRERKB-OAHLLOKOSA-N 0 1 316.365 0.222 40 0 DCABMN C[N@H+](CC(=O)[O-])C[C@H]1CN(C(=O)Cc2ccsc2)CCO1 ZINC000262899680 396190833 /nfs/dbraw/zinc/19/08/33/396190833.db2.gz HXKUSNNYXGIJDC-LBPRGKRZSA-N 0 1 312.391 0.534 40 0 DCABMN O=C(NC[C@H]1OC[C@@H](NCc2ccncc2)[C@@H]1O)C1CCCC1 ZINC000077265352 396216194 /nfs/dbraw/zinc/21/61/94/396216194.db2.gz ALFRDDFRXNHGPV-OAGGEKHMSA-N 0 1 319.405 0.606 40 0 biogenic,in-vitro DCABMN Cc1ccc(OC[C@@]2(O)COCCN(C(=O)CN(C)C)C2)cc1 ZINC000585269036 396643213 /nfs/dbraw/zinc/64/32/13/396643213.db2.gz ILVGAGSAMHEWSR-KRWDZBQOSA-N 0 1 322.405 0.525 40 0 DCABMN Cc1oc2c(c1C(=O)N1CCN(C)C[C@@H](C(N)=O)C1)CCCC2 ZINC000257231733 416334994 /nfs/dbraw/zinc/33/49/94/416334994.db2.gz GHZHJURXIOOTQL-GFCCVEGCSA-N 0 1 319.405 0.956 40 0 DCABMN Cc1cc2nc(CCNC(=O)[C@H]3CNCCO3)[nH]c2cc1C ZINC000257243549 416335018 /nfs/dbraw/zinc/33/50/18/416335018.db2.gz IHMSEMSODVVPRJ-CQSZACIVSA-N 0 1 302.378 0.827 40 0 DCABMN CNC(=O)CC[C@@]1(OC)CCCN(Cc2cnc(NC)nc2)C1 ZINC000585276701 416519900 /nfs/dbraw/zinc/51/99/00/416519900.db2.gz HKVDEEXGMSSUMQ-INIZCTEOSA-N 0 1 321.425 1.026 40 0 DCABMN O=C1OC2(CCN(c3ccc(F)cn3)CC2)[C@H]2CNCCN12 ZINC001549160083 1014156861 /nfs/dbraw/zinc/15/68/61/1014156861.db2.gz AEGLFLAEIDHIPW-GFCCVEGCSA-N 0 1 306.341 0.984 40 0 DCABMN O=S(=O)(NC[C@@H]1CNCc2nccn2C1)c1ccccc1 ZINC000306139269 231089600 /nfs/dbraw/zinc/08/96/00/231089600.db2.gz STQXZTJKDPXIHT-LBPRGKRZSA-N 0 1 306.391 0.581 40 0 DCABMN CN1C(=O)[C@@H]2C[C@@H](O)CN2C2(CN(CC3CCCCC3)C2)C1=O ZINC000225381051 282662218 /nfs/dbraw/zinc/66/22/18/282662218.db2.gz VYQLMCKRTXXCBI-KGLIPLIRSA-N 0 1 321.421 0.055 40 0 biogenic,in-vitro DCABMN CN(C)C(=O)c1cnn2c1nccc2[C@@H]1CCCN1CCO ZINC000072379394 191140922 /nfs/dbraw/zinc/14/09/22/191140922.db2.gz DRCWLCVAAYUHSA-LBPRGKRZSA-N 0 1 303.366 0.560 40 0 DCABMN CCOc1ccc2ncc(C(=O)N3CCNCC3)c(O)c2c1 ZINC000004861575 181165143 /nfs/dbraw/zinc/16/51/43/181165143.db2.gz IGZLAXADJJBUTB-UHFFFAOYSA-N 0 1 301.346 0.972 40 0 DCABMN C[C@@H](NC(=O)N1CCN(CC(C)(C)O)[C@H](C)C1)c1cn[nH]c1 ZINC000275747019 296065418 /nfs/dbraw/zinc/06/54/18/296065418.db2.gz CRPZJXVSJJUKSN-VXGBXAGGSA-N 0 1 309.414 0.957 40 0 DCABMN CCCCc1ncc(CN2C[C@@H](O)[C@H](NC(=O)COC)C2)[nH]1 ZINC000257273411 203001169 /nfs/dbraw/zinc/00/11/69/203001169.db2.gz NGMBIYARZZVEAU-CHWSQXEVSA-N 0 1 310.398 0.060 40 0 DCABMN CC(=O)N[C@H]1CC2(CCN(Cc3cc[nH]n3)CC2)OC[C@]1(C)O ZINC000257306247 203029877 /nfs/dbraw/zinc/02/98/77/203029877.db2.gz STKWANPLSBDFMZ-GJZGRUSLSA-N 0 1 322.409 0.420 40 0 DCABMN COc1ccc(CN2CCN(C(C)=O)C[C@@H](C(N)=O)C2)cc1 ZINC000257279130 203009235 /nfs/dbraw/zinc/00/92/35/203009235.db2.gz OFDFXMFEBQXHDF-AWEZNQCLSA-N 0 1 305.378 0.461 40 0 DCABMN CNC(=O)[C@H]1CN(C(C)C)CCN1C(=O)COc1ccccc1 ZINC000257329996 203052129 /nfs/dbraw/zinc/05/21/29/203052129.db2.gz XMIIHHYMZGMWOM-OAHLLOKOSA-N 0 1 319.405 0.733 40 0 DCABMN CNC(=O)c1ccc(C2CCN([C@@H]3COC[C@H]3O)CC2)nc1 ZINC000257313816 203038816 /nfs/dbraw/zinc/03/88/16/203038816.db2.gz UUFSCWSTJBZKLP-HUUCEWRRSA-N 0 1 305.378 0.380 40 0 DCABMN CNC(=O)[C@H]1CN(Cc2ncccc2C)CCN(C(C)=O)C1 ZINC000257341833 203065068 /nfs/dbraw/zinc/06/50/68/203065068.db2.gz ZMCYAJJKWLLJDP-AWEZNQCLSA-N 0 1 304.394 0.416 40 0 DCABMN CNC(=O)c1ccc(C[C@@H]2COCC[N@@H+](CC(=O)[O-])C2)nc1 ZINC000257344752 203066513 /nfs/dbraw/zinc/06/65/13/203066513.db2.gz ZYNZFXRJILZECP-NSHDSACASA-N 0 1 307.350 0.017 40 0 DCABMN O=C([O-])c1ccc(OCCC[NH+]2CCN(CCO)CC2)cc1 ZINC000019798075 182150899 /nfs/dbraw/zinc/15/08/99/182150899.db2.gz AJEDUJNCXONNMG-UHFFFAOYSA-N 0 1 308.378 0.764 40 0 DCABMN Cc1ccc(NC(=O)C[C@H](C(=O)[O-])[NH+]2CCNCC2)cc1C ZINC000022466426 182323104 /nfs/dbraw/zinc/32/31/04/182323104.db2.gz VHZXEKSUYFJPQQ-CQSZACIVSA-N 0 1 305.378 0.990 40 0 DCABMN C[C@@H](COC[C@@H](O)CN1CCN(CCO)CC1)c1ccccc1 ZINC000022465268 182323155 /nfs/dbraw/zinc/32/31/55/182323155.db2.gz YYSXXIALKGJBLH-WMZOPIPTSA-N 0 1 322.449 0.778 40 0 DCABMN COC(=O)[C@@H]1Cc2nc[nH]c2[C@@H](c2c(CO)cnc(C)c2O)N1 ZINC000013211777 395688388 /nfs/dbraw/zinc/68/83/88/395688388.db2.gz SQQRDIAUTMZIQN-GXFFZTMASA-N 0 1 318.333 0.088 40 0 DCABMN O=C([O-])C[N@H+](Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 ZINC000037594503 395728265 /nfs/dbraw/zinc/72/82/65/395728265.db2.gz KFKOJRNNUVYONP-LBPRGKRZSA-N 0 1 301.339 0.899 40 0 DCABMN O=C([O-])C[N@@H+](Cc1cccc(F)c1)[C@H]1CCS(=O)(=O)C1 ZINC000037594503 395728267 /nfs/dbraw/zinc/72/82/67/395728267.db2.gz KFKOJRNNUVYONP-LBPRGKRZSA-N 0 1 301.339 0.899 40 0 DCABMN Cn1cc(CN2C[C@@H](C(=O)N3CCCO3)C[C@H]3OCC[C@H]32)cn1 ZINC000096057692 395741952 /nfs/dbraw/zinc/74/19/52/395741952.db2.gz ZXKBXSZGTCULDN-RRFJBIMHSA-N 0 1 320.393 0.563 40 0 DCABMN c1cn2c(n1)CN([C@@H]1CCOC1)C[C@H](CN1CCOCC1)C2 ZINC000096067012 395742647 /nfs/dbraw/zinc/74/26/47/395742647.db2.gz FZJKNIXBGPNDNO-HUUCEWRRSA-N 0 1 306.410 0.436 40 0 DCABMN COc1cc(N2CC3(C2)CCN(CC(=O)N(C)C)C3)ncn1 ZINC000096202650 395749266 /nfs/dbraw/zinc/74/92/66/395749266.db2.gz FHMQNLFOPLQHFO-UHFFFAOYSA-N 0 1 305.382 0.086 40 0 DCABMN O=C([O-])C[N@H+]1CC[C@@]2(CC(=O)N(c3ccc4c(c3)OCO4)C2)C1 ZINC000096239432 395750902 /nfs/dbraw/zinc/75/09/02/395750902.db2.gz VVAHPDVVMYPTGZ-MRXNPFEDSA-N 0 1 318.329 0.929 40 0 DCABMN Cc1ccc(NC[C@H]2CO[C@]3(C2)COCCN(CCO)C3)nn1 ZINC000096240689 395750911 /nfs/dbraw/zinc/75/09/11/395750911.db2.gz SDAJCNAJIIEZFT-HOCLYGCPSA-N 0 1 322.409 0.297 40 0 DCABMN COCCNC(=O)[C@H]1CN(Cc2cn(C)nc2C)[C@@H]2CCO[C@@H]21 ZINC000108526160 395789683 /nfs/dbraw/zinc/78/96/83/395789683.db2.gz YAGBBTYJPVZWAY-RRFJBIMHSA-N 0 1 322.409 0.080 40 0 DCABMN Cc1nn(C)cc1CN1C[C@H](C(=O)NC2CC2)[C@H]2OCC[C@H]21 ZINC000108530452 395790489 /nfs/dbraw/zinc/79/04/89/395790489.db2.gz HQIZJRYAVHKNJY-RRFJBIMHSA-N 0 1 304.394 0.596 40 0 DCABMN c1cnc(N2CC[C@]3(C2)COCCN([C@H]2CCOC2)C3)nc1 ZINC000253596180 396031395 /nfs/dbraw/zinc/03/13/95/396031395.db2.gz OEHCKIAIXUUOGR-HOCLYGCPSA-N 0 1 304.394 0.794 40 0 DCABMN Cn1ccnc1CNC(=O)[C@H]1CN(c2ccc(F)cc2)CCN1 ZINC000257237853 396041707 /nfs/dbraw/zinc/04/17/07/396041707.db2.gz HIMOAPSOFVEEGI-CQSZACIVSA-N 0 1 317.368 0.654 40 0 DCABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)Cn2nc(C)ccc2=O)C1 ZINC000257258568 396044367 /nfs/dbraw/zinc/04/43/67/396044367.db2.gz KUPDYJWROZGEEP-LBPRGKRZSA-N 0 1 301.350 0.599 40 0 DCABMN O=C(c1ccn[nH]1)N1Cc2ccnn2[C@H](CN2CCCC2=O)C1 ZINC000585095183 396638360 /nfs/dbraw/zinc/63/83/60/396638360.db2.gz ISDRIZXGUIBHHL-GFCCVEGCSA-N 0 1 314.349 0.426 40 0 DCABMN O=C(C[C@@H]1C[C@H]2CN(C(=O)c3ccn[nH]3)C[C@H]2O1)NC1CC1 ZINC000585109274 396640138 /nfs/dbraw/zinc/64/01/38/396640138.db2.gz FWDRJOWPNDEAGU-XHVZSJERSA-N 0 1 304.350 0.308 40 0 DCABMN CC(C)NC(=O)[C@H]1CN(Cc2cnn(C)c2)C[C@H]2OCC[C@H]21 ZINC000096041115 415573688 /nfs/dbraw/zinc/57/36/88/415573688.db2.gz ZEBNYCYWKSLPNW-SOUVJXGZSA-N 0 1 306.410 0.782 40 0 DCABMN O=C([O-])c1ccc(O[C@@H]2C[N@@H+](C3CCOCC3)C[C@H]2O)cc1 ZINC000257218141 416334951 /nfs/dbraw/zinc/33/49/51/416334951.db2.gz DBZNZODKCFJSQT-HUUCEWRRSA-N 0 1 307.346 0.988 40 0 DCABMN CN1CCN(C(=O)C2CCC(F)(F)CC2)C[C@H](C(N)=O)C1 ZINC000257312914 416335277 /nfs/dbraw/zinc/33/52/77/416335277.db2.gz UQEJRENUCAUQIF-LLVKDONJSA-N 0 1 303.353 0.687 40 0 DCABMN CN(C[C@]1(O)CCCN(c2ncccn2)C1)C(=O)c1ccn[nH]1 ZINC000257329065 416335303 /nfs/dbraw/zinc/33/53/03/416335303.db2.gz XIFZSCSYTOPKEQ-OAHLLOKOSA-N 0 1 316.365 0.303 40 0 DCABMN O=C1CCCN1C[C@@H]1Cn2ccnc2CN(C[C@@H]2CCOC2)C1 ZINC000096188464 280252368 /nfs/dbraw/zinc/25/23/68/280252368.db2.gz AMOUVZRXLRPKGM-GJZGRUSLSA-N 0 1 318.421 0.974 40 0 DCABMN O[C@@H]1[C@@H](n2cccn2)[C@@H]2OC[C@@H](O2)[C@H]1NCc1ccccn1 ZINC000952844848 768910065 /nfs/dbraw/zinc/91/00/65/768910065.db2.gz NKBSDZWNBLUILH-ARILJUKYSA-N 0 1 302.334 0.094 40 0 biogenic,in-vitro DCABMN O=C([O-])[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)NCCC[NH+]1CCOCC1 ZINC000006731379 181379257 /nfs/dbraw/zinc/37/92/57/181379257.db2.gz AJKNOOFLFCMNDP-RFQIPJPRSA-N 0 1 310.394 0.572 40 0 DCABMN O=C(c1ccn[nH]1)N1CCO[C@@H](C(=O)N2CCCCCC2)C1 ZINC000019747289 182143060 /nfs/dbraw/zinc/14/30/60/182143060.db2.gz TXWUPBPSFWWDRK-CYBMUJFWSA-N 0 1 306.366 0.653 40 0 DCABMN COC(=O)c1ccc(OC[C@@H](O)CN2CCN(C)CC2)cc1 ZINC000022872440 182338665 /nfs/dbraw/zinc/33/86/65/182338665.db2.gz PRPMDVNCCWZAEX-AWEZNQCLSA-N 0 1 308.378 0.460 40 0 DCABMN 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