smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[NH+](C)[C@@H]1COC2(C1)CCN(C(=O)c1cnccn1)CC2 ZINC000096047931 185073291 /nfs/dbraw/zinc/07/32/91/185073291.db2.gz SZDJRLKQWBOBNQ-LBPRGKRZSA-N 1 0 290.367 0.802 40 0 CCABRO CNC(=O)[C@H]1C[C@H]2OCC[C@H]2[N@H+](Cc2ccncc2)C1 ZINC000096057651 185078144 /nfs/dbraw/zinc/07/81/44/185078144.db2.gz ADURHTIYGANYCL-BFHYXJOUSA-N 1 0 275.352 0.807 40 0 CCABRO Cn1cc(C[C@H]2[C@H](O)CC[N@@H+]2Cc2ccncc2)cn1 ZINC000096061621 185083319 /nfs/dbraw/zinc/08/33/19/185083319.db2.gz JYRVPGIJUPPZOC-LSDHHAIUSA-N 1 0 272.352 0.993 40 0 CCABRO CN(C)Cc1noc2c1CN(C(=O)C[NH+](C)C)CC2 ZINC000096084812 185092502 /nfs/dbraw/zinc/09/25/02/185092502.db2.gz VWUNNLOVBBEOHJ-UHFFFAOYSA-N 1 0 266.345 0.183 40 0 CCABRO C[N@@H+]1CC[C@H]2OCC[C@@]2(COCC(=O)N2CCCC2)C1 ZINC000096110366 185100595 /nfs/dbraw/zinc/10/05/95/185100595.db2.gz CKCOSKRRFFOUKI-HIFRSBDPSA-N 1 0 282.384 0.736 40 0 CCABRO CCS(=O)(=O)N1CC[C@H]2CO[C@H](C[NH+](C)C)[C@H]2C1 ZINC000096083116 349618214 /nfs/dbraw/zinc/61/82/14/349618214.db2.gz KKOWDBCPZBYTDC-SDDRHHMPSA-N 1 0 276.402 0.235 40 0 CCABRO O=c1c(N2CC[NH2+]CC2)nccn1-c1ccc(F)cc1 ZINC000096530488 349619944 /nfs/dbraw/zinc/61/99/44/349619944.db2.gz XDJFSXACNPCLAL-UHFFFAOYSA-N 1 0 274.299 0.781 40 0 CCABRO O=c1c(N2CC[NH2+]CC2)nccn1Cc1ccc(F)cc1 ZINC000096530500 349620111 /nfs/dbraw/zinc/62/01/11/349620111.db2.gz KZOICRZFCUSOIO-UHFFFAOYSA-N 1 0 288.326 0.840 40 0 CCABRO CC1(C)[C@@]2(C)CC[C@]1(C(=O)N1CC[NH2+]CC1)C[C@@H]2O ZINC000085385608 179046629 /nfs/dbraw/zinc/04/66/29/179046629.db2.gz BHCFREMODYCRNQ-TUKIKUTGSA-N 1 0 266.385 0.996 40 0 CCABRO CC(C)C[C@@H]([NH3+])C(=O)N[C@H](C(N)=O)c1ccc(O)cc1 ZINC000001570249 347957203 /nfs/dbraw/zinc/95/72/03/347957203.db2.gz NHLUNNSOUVMTQB-NEPJUHHUSA-N 1 0 279.340 0.408 40 0 CCABRO CC[C@H](OC[C@@H](O)C[NH+](CCO)CCO)c1ccccc1 ZINC000002694623 347970343 /nfs/dbraw/zinc/97/03/43/347970343.db2.gz PPWHLKIGYGRXGC-HOTGVXAUSA-N 1 0 297.395 0.802 40 0 CCABRO Cc1cccc(C(=O)N[C@H](C)C(=O)NCC[NH+](C)C)c1 ZINC000002668887 347970379 /nfs/dbraw/zinc/97/03/79/347970379.db2.gz CTZJTSIJZFXSJT-GFCCVEGCSA-N 1 0 277.368 0.791 40 0 CCABRO CC[C@H](OC[C@H](O)C[NH+](CCO)CCO)c1ccccc1 ZINC000002694620 347970422 /nfs/dbraw/zinc/97/04/22/347970422.db2.gz PPWHLKIGYGRXGC-CVEARBPZSA-N 1 0 297.395 0.802 40 0 CCABRO O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1C[C@@H](O)CC[N@@H+]1C3 ZINC000005191431 348001810 /nfs/dbraw/zinc/00/18/10/348001810.db2.gz JVYKIBAJVKEZSQ-YHQUGGNUSA-N 1 0 264.369 0.843 40 0 in-vitro CCABRO COCC(=O)NCC[C@H]1CCCC[N@@H+]1Cc1cnn(C)c1 ZINC000019748907 348069254 /nfs/dbraw/zinc/06/92/54/348069254.db2.gz MFOWRWRCNUZEFW-CQSZACIVSA-N 1 0 294.399 0.927 40 0 CCABRO O=C(N[C@@H]1CCC[NH2+]C1)c1cccc2c1OCCO2 ZINC000036330512 348165528 /nfs/dbraw/zinc/16/55/28/348165528.db2.gz PREHOFXSYLVIBX-SNVBAGLBSA-N 1 0 262.309 0.940 40 0 CCABRO C[NH+](C)CCN1CCN(c2ccnc(Cl)n2)CC1 ZINC000038579642 348227727 /nfs/dbraw/zinc/22/77/27/348227727.db2.gz JZAZKQBSEFBACC-UHFFFAOYSA-N 1 0 269.780 0.814 40 0 CCABRO C[NH+]1CCCNC(=O)c2cccc(n2)C(=O)NCCC1 ZINC000068604493 348817771 /nfs/dbraw/zinc/81/77/71/348817771.db2.gz BDPUYCZTUBJNLH-UHFFFAOYSA-N 1 0 276.340 0.267 40 0 CCABRO CNC(=O)[C@@H]1C[N@@H+](C(C)C)CCN1c1ncccn1 ZINC000072365974 348921341 /nfs/dbraw/zinc/92/13/41/348921341.db2.gz CDNVFRKOZCTRGY-NSHDSACASA-N 1 0 263.345 0.122 40 0 CCABRO O=C1N(C[C@H]2CCCO2)CCN1C1CC[NH2+]CC1 ZINC000091500986 180174799 /nfs/dbraw/zinc/17/47/99/180174799.db2.gz RGKSLWWUGIORCN-GFCCVEGCSA-N 1 0 253.346 0.655 40 0 CCABRO Cc1cccc(C[N@@H+]2CC[C@@H]3[C@H]2CC(=O)N3CCO)n1 ZINC000107251706 186164933 /nfs/dbraw/zinc/16/49/33/186164933.db2.gz PYHBVQSPSSSTPT-ZIAGYGMSSA-N 1 0 275.352 0.558 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@@H]([NH3+])[C@@H]1c1ccc(OC)cc1 ZINC000218089045 351954174 /nfs/dbraw/zinc/95/41/74/351954174.db2.gz VQAXZCGZMYPFEV-SDDRHHMPSA-N 1 0 255.339 0.923 40 0 CCABRO CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1([NH3+])CO ZINC000218420309 351958259 /nfs/dbraw/zinc/95/82/59/351958259.db2.gz RMAFVSWNPSFVRM-VWYCJHECSA-N 1 0 275.757 0.540 40 0 CCABRO CN(C)c1cc(N2C[C@H]3OC[C@@H](C[NH+](C)C)[C@H]3C2)ncn1 ZINC000247963420 352428006 /nfs/dbraw/zinc/42/80/06/352428006.db2.gz FVEZLVRKFLTKLB-JHJVBQTASA-N 1 0 291.399 0.555 40 0 CCABRO OCCNc1nc(NCc2ccco2)cc(C2CC2)[nH+]1 ZINC000329013128 202152658 /nfs/dbraw/zinc/15/26/58/202152658.db2.gz MPCUYKBNUAETPG-UHFFFAOYSA-N 1 0 274.324 0.807 40 0 CCABRO C[C@@H](CO)Nc1nc(NCc2cccnc2)cc(C2CC2)[nH+]1 ZINC000329025630 202157148 /nfs/dbraw/zinc/15/71/48/202157148.db2.gz PGTQUHXPDGWIHT-NSHDSACASA-N 1 0 299.378 0.998 40 0 CCABRO CN1CC[N@H+](CC2CCCCC2)C[C@H](C(N)=O)C1 ZINC000585178741 359255144 /nfs/dbraw/zinc/25/51/44/359255144.db2.gz KBDMDUKLJAETIG-CYBMUJFWSA-N 1 0 253.390 0.916 40 0 CCABRO Cc1cccc(OC[C@@]2(O)CC[N@H+](CCC(N)=O)C2)c1 ZINC000585269527 359256312 /nfs/dbraw/zinc/25/63/12/359256312.db2.gz XZZJWVYFFKCKMR-OAHLLOKOSA-N 1 0 278.352 0.686 40 0 CCABRO NC(=O)CC[N@@H+]1CCC[C@@](O)(COc2cccc(F)c2)C1 ZINC000585269554 359257046 /nfs/dbraw/zinc/25/70/46/359257046.db2.gz YQJJDPSJZLACPZ-HNNXBMFYSA-N 1 0 296.342 0.907 40 0 CCABRO CN(C(=O)/C=C/C[NH+](C)C)[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O ZINC000585290545 359261516 /nfs/dbraw/zinc/26/15/16/359261516.db2.gz XZDNAPWZZUHFND-AILAAAALSA-N 1 0 292.383 0.524 40 0 CCABRO CN(C(=O)/C=C/C[NH+](C)C)[C@@H]1CCCC[C@@H](O)[C@@H]1O ZINC000585290630 359261866 /nfs/dbraw/zinc/26/18/66/359261866.db2.gz YUICYNSCTIOJJJ-LZIVANDPSA-N 1 0 270.373 0.227 40 0 CCABRO CN1C(=O)CCC[C@H]2CN(C(=O)/C=C/C[NH+](C)C)CC[C@H]21 ZINC000585288980 359262150 /nfs/dbraw/zinc/26/21/50/359262150.db2.gz CERTYZUOLOJIGJ-VTDTZARESA-N 1 0 293.411 0.964 40 0 CCABRO CO[C@@]1(CCC(N)=O)CCCN(C(=O)/C=C/C[NH+](C)C)C1 ZINC000585288983 359262281 /nfs/dbraw/zinc/26/22/81/359262281.db2.gz CLMYEEQMEILNHY-CSPWOOARSA-N 1 0 297.399 0.377 40 0 CCABRO CCCCCC[N@@H+]1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C(C)C ZINC000585295327 359263438 /nfs/dbraw/zinc/26/34/38/359263438.db2.gz VGDWOIJCSHYPOK-RQJABVFESA-N 1 0 259.390 0.990 40 0 CCABRO CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)NCc1cccs1 ZINC000298135234 200341548 /nfs/dbraw/zinc/34/15/48/200341548.db2.gz JYJCUFFVNLJBKK-LLVKDONJSA-N 1 0 295.408 0.965 40 0 CCABRO CCc1nc(CN2CC[NH+](C[C@@H](C)OC)CC2)no1 ZINC000182343261 189321373 /nfs/dbraw/zinc/32/13/73/189321373.db2.gz BZJRCWJYDPOULJ-LLVKDONJSA-N 1 0 268.361 0.785 40 0 CCABRO CNC(=S)NC1CC[NH+](C2CCOCC2)CC1 ZINC000225214389 189745384 /nfs/dbraw/zinc/74/53/84/189745384.db2.gz FKQGOYCDVKVZQE-UHFFFAOYSA-N 1 0 257.403 0.724 40 0 CCABRO Cn1cnc(S(=O)(=O)N2CCC[C@H]3[NH2+]CCC[C@@]32C)c1 ZINC000257210605 190012348 /nfs/dbraw/zinc/01/23/48/190012348.db2.gz BVILBAIQROYJSU-YPMHNXCESA-N 1 0 298.412 0.715 40 0 CCABRO [NH3+][C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCOCC1 ZINC000257233953 190016965 /nfs/dbraw/zinc/01/69/65/190016965.db2.gz GRMHFGZCCAQCEY-KBXIAJHMSA-N 1 0 296.342 0.366 40 0 CCABRO COCCN1C(=O)Cc2c1nc([C@]1(C)CCC[NH2+]1)nc2C ZINC000257306317 190031016 /nfs/dbraw/zinc/03/10/16/190031016.db2.gz STUPDPLVIOXRDJ-HNNXBMFYSA-N 1 0 290.367 0.919 40 0 CCABRO CC(C)c1nccn1CCC(=O)N1C[C@@H](O)[C@H]([NH+](C)C)C1 ZINC000257320538 190033155 /nfs/dbraw/zinc/03/31/55/190033155.db2.gz VXGLYUPGUFLFLM-CHWSQXEVSA-N 1 0 294.399 0.530 40 0 CCABRO CC1CCN(C(=O)CSc2nc(N)cc(N)[nH+]2)CC1 ZINC000000418004 169635412 /nfs/dbraw/zinc/63/54/12/169635412.db2.gz ZYAJTXDDEIVHJC-UHFFFAOYSA-N 1 0 281.385 0.992 40 0 CCABRO C[NH+](C)CCNC(=O)C(=O)NCCc1ccc(Cl)cc1 ZINC000009909978 388766040 /nfs/dbraw/zinc/76/60/40/388766040.db2.gz FUBYQOUCMILUAX-UHFFFAOYSA-N 1 0 297.786 0.677 40 0 CCABRO [NH3+]C[C@H](CO)[C@@H](c1ccccc1)N1CCOCC1 ZINC000072210335 388959699 /nfs/dbraw/zinc/95/96/99/388959699.db2.gz HJAGJAWCAVQKIM-ZIAGYGMSSA-N 1 0 250.342 0.627 40 0 CCABRO [NH3+]CC(=O)N1CC[C@H](CNC(=O)OCc2ccccc2)C1 ZINC000079412204 388995985 /nfs/dbraw/zinc/99/59/85/388995985.db2.gz RIQLDGCWMMBZOO-CYBMUJFWSA-N 1 0 291.351 0.720 40 0 CCABRO CC(=O)N(C(C)C)[C@@H]1CCCC[C@H]1NC(=O)C[NH3+] ZINC000079417402 388996188 /nfs/dbraw/zinc/99/61/88/388996188.db2.gz NFKDNZZYSMNJQR-VXGBXAGGSA-N 1 0 255.362 0.629 40 0 CCABRO O=C(c1cnccn1)N1C[C@@H]2C[N@H+]([C@@H]3CCOC3)C[C@@H]2C1 ZINC000096182347 389046780 /nfs/dbraw/zinc/04/67/80/389046780.db2.gz XMBBHGNQOULBAS-FRRDWIJNSA-N 1 0 288.351 0.269 40 0 CCABRO CS(=O)(=O)N1Cc2nccn2C[C@@H](C[NH+]2CCCC2)C1 ZINC000096188403 389049357 /nfs/dbraw/zinc/04/93/57/389049357.db2.gz HZWVWENFTDILNL-GFCCVEGCSA-N 1 0 298.412 0.370 40 0 CCABRO CN(C)C(=O)CN1CCC2(C[NH+](CC3CCOCC3)C2)C1 ZINC000096202640 389051276 /nfs/dbraw/zinc/05/12/76/389051276.db2.gz LNPJQBRFAHPISG-UHFFFAOYSA-N 1 0 295.427 0.509 40 0 CCABRO Cn1cc(N2C[C@@H]3C[N@H+](Cc4ccncc4)C[C@@H]3C2=O)cn1 ZINC000096245243 389056205 /nfs/dbraw/zinc/05/62/05/389056205.db2.gz RRGYNAFYKWHLCH-ZFWWWQNUSA-N 1 0 297.362 0.910 40 0 CCABRO OCCOCc1nnn2c1C[N@@H+](C1CCOCC1)CCC2 ZINC000096256067 389058289 /nfs/dbraw/zinc/05/82/89/389058289.db2.gz HMWYRRAYFOQUAJ-UHFFFAOYSA-N 1 0 296.371 0.172 40 0 CCABRO CN(CC(=O)N[C@@H]1CCC[NH2+]C1)C(=O)OC(C)(C)C ZINC000096523444 389064199 /nfs/dbraw/zinc/06/41/99/389064199.db2.gz NVXPQRWMMARYPK-SNVBAGLBSA-N 1 0 271.361 0.722 40 0 CCABRO CCS(=O)(=O)[C@H](CO)[C@@H]([NH3+])c1cccc(C)c1 ZINC000096525275 389064897 /nfs/dbraw/zinc/06/48/97/389064897.db2.gz CJUHIMJDKXFBQB-NEPJUHHUSA-N 1 0 257.355 0.790 40 0 CCABRO CC(=O)N1CC(=O)N(c2cccnc2)C[C@@]12CC[NH2+]C2 ZINC000306134778 389090432 /nfs/dbraw/zinc/09/04/32/389090432.db2.gz NYCGLEBBUXAZNO-AWEZNQCLSA-N 1 0 274.324 0.009 40 0 CCABRO O=C(c1cccnc1)N1CCOC2(CC[NH2+]CC2)C1 ZINC000096158950 389045900 /nfs/dbraw/zinc/04/59/00/389045900.db2.gz VITFVGITDJPNQH-UHFFFAOYSA-N 1 0 261.325 0.676 40 0 CCABRO CCO[C@@H]1CSC2(CN(C(=O)C[NH+](C)C)C2)C1 ZINC000248001643 389243351 /nfs/dbraw/zinc/24/33/51/389243351.db2.gz NSTWMXQFTXQLOQ-JTQLQIEISA-N 1 0 258.387 0.671 40 0 CCABRO CCOC(=O)[C@]1(C[NH3+])CC[C@@H](S(=O)(=O)CC)C1 ZINC000217946550 285955216 /nfs/dbraw/zinc/95/52/16/285955216.db2.gz XLAKIGYDWBDAQQ-MWLCHTKSSA-N 1 0 263.359 0.482 40 0 CCABRO O=C1C[C@@H]([NH2+]CCCO)C(=O)N1c1ccc(Cl)cc1 ZINC000020458044 171208732 /nfs/dbraw/zinc/20/87/32/171208732.db2.gz PQQBUACXEVZWPO-LLVKDONJSA-N 1 0 282.727 0.944 40 0 CCABRO [NH3+]CCCCCCNC(=S)N[C@@H]1C=CS(=O)(=O)C1 ZINC000040167844 174199055 /nfs/dbraw/zinc/19/90/55/174199055.db2.gz MVFFXHYBFXSHJZ-SNVBAGLBSA-N 1 0 291.442 0.280 40 0 CCABRO CC(C)CCC[C@@H](C)[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O ZINC000040266979 174217854 /nfs/dbraw/zinc/21/78/54/174217854.db2.gz FWFJBLFSYAHYQY-WOPDTQHZSA-N 1 0 263.403 0.949 40 0 CCABRO COC[C@@H]1C[NH2+]CCN(C(=O)Cc2ccccc2)C1 ZINC000072354456 176375183 /nfs/dbraw/zinc/37/51/83/176375183.db2.gz NJLVKURSMGHUBH-CQSZACIVSA-N 1 0 262.353 0.924 40 0 CCABRO O=C(NC1CCOCC1)c1cncc([C@@H]2CCC[NH2+]2)n1 ZINC000072387071 176392725 /nfs/dbraw/zinc/39/27/25/176392725.db2.gz UNMIETSSOLRZDR-NSHDSACASA-N 1 0 276.340 0.810 40 0 CCABRO CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1NC(=O)C[NH3+] ZINC000083318339 260189251 /nfs/dbraw/zinc/18/92/51/260189251.db2.gz JMOMHGOKJCMSLB-UWVGGRQHSA-N 1 0 271.361 0.897 40 0 CCABRO O=C([C@@H]1C[C@@]2(CO1)CCC[NH2+]C2)N1CCOCC1 ZINC000096224853 265334905 /nfs/dbraw/zinc/33/49/05/265334905.db2.gz GWGXUSFCMLXYGN-AAEUAGOBSA-N 1 0 254.330 0.004 40 0 CCABRO CC(=O)N(C1CC1)C1CCC(NC(=O)C[NH3+])CC1 ZINC000079417462 276949276 /nfs/dbraw/zinc/94/92/76/276949276.db2.gz ZTVNEOBASCHODV-UHFFFAOYSA-N 1 0 253.346 0.383 40 0 CCABRO C[NH+](C)CCN1CC[C@H]2C[C@H](C(=O)N3CCCC3)O[C@@H]2C1 ZINC000096066090 289156136 /nfs/dbraw/zinc/15/61/36/289156136.db2.gz JWCIDLFNKFOWGD-RRFJBIMHSA-N 1 0 295.427 0.650 40 0 CCABRO CN(C)C(=O)N1CCOC[C@@]2(C[C@H](C[NH+](C)C)CO2)C1 ZINC000096051970 289203432 /nfs/dbraw/zinc/20/34/32/289203432.db2.gz KQWLFWSXISIVSO-TZMCWYRMSA-N 1 0 285.388 0.337 40 0 CCABRO CC(C)(CO)[NH2+]Cc1cnc(N2CCOCC2)nc1 ZINC000062717746 333176219 /nfs/dbraw/zinc/17/62/19/333176219.db2.gz CFKSNOMRZUVBKF-UHFFFAOYSA-N 1 0 266.345 0.174 40 0 CCABRO CC[NH+](CC)CCCNC(=O)c1c(N)cnn1CCF ZINC000685936052 614992724 /nfs/dbraw/zinc/99/27/24/614992724.db2.gz CCQLBYXGCHEVJV-UHFFFAOYSA-N 1 0 285.367 0.897 40 0 CCABRO C[NH+](C)CCCNC(=O)c1c(N)cnn1CC(F)(F)F ZINC000685936017 615882132 /nfs/dbraw/zinc/88/21/32/615882132.db2.gz AECNGGOIQUFPLG-UHFFFAOYSA-N 1 0 293.293 0.709 40 0 CCABRO CN(Cc1ccccn1)C(=O)[C@H]1C[C@@H]2CC[NH2+]C[C@@H]2O1 ZINC000096043263 185070812 /nfs/dbraw/zinc/07/08/12/185070812.db2.gz KOFAEUDSKBWPNW-YUTCNCBUSA-N 1 0 275.352 0.807 40 0 CCABRO NC(=O)c1ccc[n+](C[C@@H](O)COc2ccccc2)c1 ZINC000000297628 347944458 /nfs/dbraw/zinc/94/44/58/347944458.db2.gz VATJWZNUTPOXPM-CYBMUJFWSA-O 1 0 273.312 0.513 40 0 CCABRO COCC(=O)NCC[C@@H]1CCCC[N@@H+]1Cc1cnn(C)c1 ZINC000019748906 348069374 /nfs/dbraw/zinc/06/93/74/348069374.db2.gz MFOWRWRCNUZEFW-AWEZNQCLSA-N 1 0 294.399 0.927 40 0 CCABRO COC(=O)c1cccc(C(=O)NC2CC[NH2+]CC2)c1 ZINC000067800768 348784729 /nfs/dbraw/zinc/78/47/29/348784729.db2.gz HVXJNDMUVHPWMG-UHFFFAOYSA-N 1 0 262.309 0.955 40 0 CCABRO C[C@@H]1C[NH2+]CCN1CCCN1C(=O)c2ccccc2C1=O ZINC000067799618 348785003 /nfs/dbraw/zinc/78/50/03/348785003.db2.gz NPVXHBDGODXHIW-GFCCVEGCSA-N 1 0 287.363 0.966 40 0 CCABRO NC(=[NH2+])[C@H]1CCCN1S(=O)(=O)c1ccccc1 ZINC000079807617 349190939 /nfs/dbraw/zinc/19/09/39/349190939.db2.gz ODMLGIFYOXSUFJ-SNVBAGLBSA-N 1 0 253.327 0.776 40 0 CCABRO C[N@@H+]1CC[C@]2(c3ccccc3)CCN(C(=O)CO)C[C@@H]12 ZINC000107260324 186164694 /nfs/dbraw/zinc/16/46/94/186164694.db2.gz NRQUUXVQTZALHV-GDBMZVCRSA-N 1 0 274.364 0.853 40 0 CCABRO CCNC(=O)N1CC[C@H](NC(=O)C[N@H+](C)C(C)C)C1 ZINC000155205645 350612741 /nfs/dbraw/zinc/61/27/41/350612741.db2.gz YGMFQRBERHDUFZ-NSHDSACASA-N 1 0 270.377 0.247 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1([NH3+])CO ZINC000218027284 351953397 /nfs/dbraw/zinc/95/33/97/351953397.db2.gz ZDPQEINZCNRYAS-WOPDTQHZSA-N 1 0 255.339 0.277 40 0 CCABRO COc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C[NH3+])CO)cc1 ZINC000218071314 351954382 /nfs/dbraw/zinc/95/43/82/351954382.db2.gz YMHJIJLGGOWUDY-AVGNSLFASA-N 1 0 285.365 0.143 40 0 CCABRO CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)C[NH3+])cc1 ZINC000218581841 351959654 /nfs/dbraw/zinc/95/96/54/351959654.db2.gz HBZQZJJTIIEXSH-MELADBBJSA-N 1 0 282.409 0.806 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)C[NH3+] ZINC000218614416 351959693 /nfs/dbraw/zinc/95/96/93/351959693.db2.gz YWTDIBYTBKXINR-TUAOUCFPSA-N 1 0 272.345 0.382 40 0 CCABRO CN(C)C(=O)c1cnn2c1nccc2[C@H]1CCC[NH2+]C1 ZINC000234222902 352155021 /nfs/dbraw/zinc/15/50/21/352155021.db2.gz OANMBQOQOAGKNP-JTQLQIEISA-N 1 0 273.340 0.898 40 0 CCABRO O=C(NC[C@@H]1CC[C@@H]2[NH2+]CCO[C@@H]12)c1ccco1 ZINC000247463127 352415934 /nfs/dbraw/zinc/41/59/34/352415934.db2.gz BQSNSVHNVGFPOD-NHCYSSNCSA-N 1 0 250.298 0.776 40 0 CCABRO O=C(CO[C@H]1CCOC2(C[NH2+]C2)C1)N1CCCC1 ZINC000247752813 352425372 /nfs/dbraw/zinc/42/53/72/352425372.db2.gz XKITVKHIKRKWNB-NSHDSACASA-N 1 0 254.330 0.146 40 0 CCABRO O=C(C[C@H]1C[NH2+]Cc2ccnn21)NC1CC(F)(F)C1 ZINC000306125774 354172580 /nfs/dbraw/zinc/17/25/80/354172580.db2.gz DBXLYEMMBMSQHF-JTQLQIEISA-N 1 0 270.283 0.831 40 0 CCABRO Cc1ncccc1NC(=O)[C@H]1COC[C@H]2C[NH2+]C[C@H]21 ZINC000306136570 354172736 /nfs/dbraw/zinc/17/27/36/354172736.db2.gz PXGGARVTJQIGSN-UTUOFQBUSA-N 1 0 261.325 0.811 40 0 CCABRO NC(=O)CC[N@@H+]1CC[C@H](Cc2ccccc2)[C@@H](O)C1 ZINC000585278666 359259491 /nfs/dbraw/zinc/25/94/91/359259491.db2.gz QFFRQZAEIPHKDI-KGLIPLIRSA-N 1 0 262.353 0.787 40 0 CCABRO Cc1ccc(C[C@@]2(CO)C[N@H+](CCC(N)=O)CCO2)cc1 ZINC000585275615 359256188 /nfs/dbraw/zinc/25/61/88/359256188.db2.gz HLRVVFFKSGXHJC-INIZCTEOSA-N 1 0 292.379 0.476 40 0 CCABRO C[NH+](C)C[C@]1(O)CN(C(=O)CCc2ccccc2)C[C@H]1O ZINC000585291980 359263490 /nfs/dbraw/zinc/26/34/90/359263490.db2.gz WJFGMJIZZWADFM-ZBFHGGJFSA-N 1 0 292.379 0.115 40 0 CCABRO Cc1cc(NC(=O)NC[C@@H]2C[NH2+]CCCO2)ccn1 ZINC000333222088 205129158 /nfs/dbraw/zinc/12/91/58/205129158.db2.gz WUVPXMCNJCCRRJ-LBPRGKRZSA-N 1 0 264.329 0.312 40 0 CCABRO CCN(CC)C(=O)C[NH+]1CCC2(CC1)OCCC[C@H]2O ZINC000257215741 284483723 /nfs/dbraw/zinc/48/37/23/284483723.db2.gz CRLBBTBJOFTBTO-CYBMUJFWSA-N 1 0 284.400 0.861 40 0 CCABRO CNC(=O)[C@@]1(C)CN(C(=O)C2(C)CC[NH+](C)CC2)CCO1 ZINC000257200074 190010495 /nfs/dbraw/zinc/01/04/95/190010495.db2.gz ABWYIHHPOVILOS-OAHLLOKOSA-N 1 0 297.399 0.082 40 0 CCABRO C[N@@H+]1CCN(C(=O)C2CCC2)C[C@@](O)(Cn2cccn2)C1 ZINC000257198245 190011129 /nfs/dbraw/zinc/01/11/29/190011129.db2.gz XBAQQWUBYKCSBG-OAHLLOKOSA-N 1 0 292.383 0.188 40 0 CCABRO CCn1nc(C(=O)N2CC[C@](O)(C[NH+](C)C)C2)cc1C ZINC000257217318 190013899 /nfs/dbraw/zinc/01/38/99/190013899.db2.gz CYLSNMBXAYYPDE-AWEZNQCLSA-N 1 0 280.372 0.350 40 0 CCABRO Cc1cccc(CN2CC[N@H+](C)C[C@H](C(=O)N(C)C)C2)n1 ZINC000257225293 190015598 /nfs/dbraw/zinc/01/55/98/190015598.db2.gz FFQQNFGSHVKANT-AWEZNQCLSA-N 1 0 290.411 0.842 40 0 CCABRO CC(=O)NC(=O)[C@@]1(CCCc2cnccn2)CC[NH2+]1 ZINC000257228029 190016355 /nfs/dbraw/zinc/01/63/55/190016355.db2.gz FSAFSOLHDOIUDN-CYBMUJFWSA-N 1 0 262.313 0.194 40 0 CCABRO Cc1nc(C)c(CC(=O)N2CC[C@@](O)(C[NH+](C)C)C2)s1 ZINC000257248474 190020302 /nfs/dbraw/zinc/02/03/02/190020302.db2.gz JDUUAPQDSCVXQH-CQSZACIVSA-N 1 0 297.424 0.827 40 0 CCABRO Cc1ccc(C(=O)N2C[C@@H](O)[C@H]([NH+]3CCCC3)C2)cn1 ZINC000257271734 190023611 /nfs/dbraw/zinc/02/36/11/190023611.db2.gz MZPGABZURNLVPT-ZIAGYGMSSA-N 1 0 275.352 0.671 40 0 CCABRO CO[C@H]1C[N@H+](Cc2cnn(C)c2)C[C@@]12CCCO2 ZINC000257258802 190021734 /nfs/dbraw/zinc/02/17/34/190021734.db2.gz KVPMLDNSXACVAB-STQMWFEESA-N 1 0 251.330 0.800 40 0 CCABRO CC(=O)N1CC[N@H+](CCCc2ccccc2)C[C@H]1C(N)=O ZINC000257281707 190026438 /nfs/dbraw/zinc/02/64/38/190026438.db2.gz OQPAOBARNINFEJ-HNNXBMFYSA-N 1 0 289.379 0.637 40 0 CCABRO CN1CC[NH2+]C[C@@H]1C(=O)NCCOc1cccc(F)c1 ZINC000257287332 190027315 /nfs/dbraw/zinc/02/73/15/190027315.db2.gz PPMXRGZGXAACAS-CYBMUJFWSA-N 1 0 281.331 0.224 40 0 CCABRO C[C@]1(O)CC[N@H+](CCC(N)=O)C[C@@H]1Oc1ccccc1 ZINC000257289557 190027574 /nfs/dbraw/zinc/02/75/74/190027574.db2.gz PZEDVQSFYCUCCT-ZFWWWQNUSA-N 1 0 278.352 0.766 40 0 CCABRO CNC(=O)[C@@H]1CN(Cc2ccc(OC)cc2)CC[N@H+](C)C1 ZINC000257312229 190031749 /nfs/dbraw/zinc/03/17/49/190031749.db2.gz UMYBKRXXPAYUIB-AWEZNQCLSA-N 1 0 291.395 0.805 40 0 CCABRO Cc1ccccc1CC(=O)N1CC[N@@H+](C)C[C@H](C(N)=O)C1 ZINC000257299519 190029812 /nfs/dbraw/zinc/02/98/12/190029812.db2.gz RQKJDLUNGHXOGA-AWEZNQCLSA-N 1 0 289.379 0.413 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)COc2cccc(F)c2)C1 ZINC000257303640 190030264 /nfs/dbraw/zinc/03/02/64/190030264.db2.gz SIAQKZVQKXVWIU-HNNXBMFYSA-N 1 0 296.342 0.730 40 0 CCABRO Cc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)cc1 ZINC000257302335 190030454 /nfs/dbraw/zinc/03/04/54/190030454.db2.gz SCNJEUQUSKFOHJ-CHWSQXEVSA-N 1 0 284.381 0.290 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCCN(C(=O)c2c[nH]cn2)CC1 ZINC000257307180 190030845 /nfs/dbraw/zinc/03/08/45/190030845.db2.gz SXNMWGFVFJFFND-CYBMUJFWSA-N 1 0 266.345 0.329 40 0 CCABRO CC(=O)N1CC[N@H+](Cc2ncccc2C)C[C@@H](C(N)=O)C1 ZINC000257318728 190033795 /nfs/dbraw/zinc/03/37/95/190033795.db2.gz VPDFQJBJTHNFNB-CYBMUJFWSA-N 1 0 290.367 0.156 40 0 CCABRO CNc1cc([C@@H]2CCCN2C(=O)C[NH2+]C)nc(C)n1 ZINC000257337036 190036329 /nfs/dbraw/zinc/03/63/29/190036329.db2.gz YRCJJWPTTNLCKA-NSHDSACASA-N 1 0 263.345 0.710 40 0 CCABRO COCCC(=O)N[C@@H]1CCCC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257257278 284847427 /nfs/dbraw/zinc/84/74/27/284847427.db2.gz KOVZVPUTSDSXHE-UMVBOHGHSA-N 1 0 284.400 0.907 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](C[NH3+])[C@H]1c1ccc2c(c1)OCO2 ZINC000242498640 256698584 /nfs/dbraw/zinc/69/85/84/256698584.db2.gz HKUZYBVIQJLGQI-OASPWFOLSA-N 1 0 283.349 0.891 40 0 CCABRO CN(C(=O)C[NH3+])[C@@H]1CCN(C(=O)OCc2ccccc2)C1 ZINC000079392838 388995502 /nfs/dbraw/zinc/99/55/02/388995502.db2.gz XUKUCSAVUKJQCJ-CYBMUJFWSA-N 1 0 291.351 0.815 40 0 CCABRO C[C@H]1CN(C(=O)[C@@H]2COc3ccccc3O2)CC[NH2+]1 ZINC000085340227 389006170 /nfs/dbraw/zinc/00/61/70/389006170.db2.gz GVKGSTABDLMCEJ-GWCFXTLKSA-N 1 0 262.309 0.647 40 0 CCABRO O=C1[C@H]2C[N@H+](Cc3cccnc3)C[C@H]2CN1c1cncnc1 ZINC000096245200 389055944 /nfs/dbraw/zinc/05/59/44/389055944.db2.gz HWBAYVKERKPGGM-ZFWWWQNUSA-N 1 0 295.346 0.966 40 0 CCABRO CC(=O)N1CCO[C@]2(CCC[N@H+](C[C@@H]3CCOC3)C2)C1 ZINC000096268782 389057701 /nfs/dbraw/zinc/05/77/01/389057701.db2.gz UYVWESKNGUPQHN-GJZGRUSLSA-N 1 0 282.384 0.736 40 0 CCABRO CC[C@@H](O)[C@H]1CCCC[N@@H+]1C[C@H](O)CN1CCCC1=O ZINC000096424708 389060814 /nfs/dbraw/zinc/06/08/14/389060814.db2.gz XWWGBUFRGDHLSK-BFHYXJOUSA-N 1 0 284.400 0.595 40 0 CCABRO COCC[C@@H]1CCOC12CC[NH+](CC(=O)N(C)C)CC2 ZINC000248031722 389243940 /nfs/dbraw/zinc/24/39/40/389243940.db2.gz TWTYXAOZNKYYHL-CYBMUJFWSA-N 1 0 284.400 0.982 40 0 CCABRO CN1CC2(C1)C[N@H+](Cc1ccccc1)C[C@@H]1C[C@@H](O)CN12 ZINC000514288870 390465948 /nfs/dbraw/zinc/46/59/48/390465948.db2.gz GFRRBKLSYVECPJ-JKSUJKDBSA-N 1 0 287.407 0.622 40 0 biogenic,in-vitro CCABRO O=S1(=O)N[C@@H]2C[N@@H+](C3CCC3)C[C@@H]2Oc2ccccc21 ZINC000514290385 390467656 /nfs/dbraw/zinc/46/76/56/390467656.db2.gz ZTZBCPDCAIQSOV-YPMHNXCESA-N 1 0 294.376 0.963 40 0 biogenic,in-vitro CCABRO Cc1cc(C(=O)NCC[NH+](C)C)ccc1NS(C)(=O)=O ZINC000010111672 170397764 /nfs/dbraw/zinc/39/77/64/170397764.db2.gz YFRLKZCFHRRNMA-UHFFFAOYSA-N 1 0 299.396 0.658 40 0 CCABRO Cc1nn([C@@H](C)CNC(=O)C2C[NH2+]C2)c(C)c1C ZINC000072354400 176374988 /nfs/dbraw/zinc/37/49/88/176374988.db2.gz KNVLZVLRTGZPRD-QMMMGPOBSA-N 1 0 250.346 0.705 40 0 CCABRO Cc1noc([C@]2(C)CCCN(C(=O)C[NH+](C)C)C2)n1 ZINC000072385966 176391117 /nfs/dbraw/zinc/39/11/17/176391117.db2.gz LJNGXUTUBQRSQH-CYBMUJFWSA-N 1 0 266.345 0.820 40 0 CCABRO C[N@@H+]1CCc2nc(NC[C@@H]3CCCO3)[nH]c(=O)c2C1 ZINC000072415036 176399159 /nfs/dbraw/zinc/39/91/59/176399159.db2.gz GWOZBHPMXCUDQM-VIFPVBQESA-N 1 0 264.329 0.349 40 0 CCABRO C[NH+](C)[C@@H]1CO[C@H](CNC(=O)Nc2ccccc2)[C@H]1O ZINC000077265075 177246501 /nfs/dbraw/zinc/24/65/01/177246501.db2.gz YCTFALHWTDITDP-UPJWGTAASA-N 1 0 279.340 0.498 40 0 biogenic,in-vitro CCABRO O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2ccccc2)[C@@H]1O)C1CC1 ZINC000077263952 177246850 /nfs/dbraw/zinc/24/68/50/177246850.db2.gz SFZPWQAYUJGCMD-KFWWJZLASA-N 1 0 290.363 0.431 40 0 biogenic,in-vitro CCABRO O=C([C@H]1COC2(C1)CC[NH2+]CC2)N1CCOCC1 ZINC000096224889 265334951 /nfs/dbraw/zinc/33/49/51/265334951.db2.gz YVZLPRNKGYYAFZ-LLVKDONJSA-N 1 0 254.330 0.004 40 0 CCABRO COc1ccc2c(c1)O[C@]1(CCC[NH2+]C1)CNC2=O ZINC000019562906 274130967 /nfs/dbraw/zinc/13/09/67/274130967.db2.gz SKBGRQIOCPBBCR-AWEZNQCLSA-N 1 0 262.309 0.940 40 0 CCABRO CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C[NH3+])cc1 ZINC000218540173 276690976 /nfs/dbraw/zinc/69/09/76/276690976.db2.gz URMSPROJNFYYJP-FRRDWIJNSA-N 1 0 268.382 0.416 40 0 CCABRO CN(C)C(=O)c1cnn2c1nccc2C1CC[NH2+]CC1 ZINC000257240402 276762277 /nfs/dbraw/zinc/76/22/77/276762277.db2.gz HTHGONIURFZIHA-UHFFFAOYSA-N 1 0 273.340 0.898 40 0 CCABRO C[NH+](C)C[C@]1(O)CCN(C(=O)c2cscn2)C1 ZINC000257234715 276809635 /nfs/dbraw/zinc/80/96/35/276809635.db2.gz GUVOHKUQCSJGEM-LLVKDONJSA-N 1 0 255.343 0.282 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1([NH3+])CO ZINC000218422061 278117091 /nfs/dbraw/zinc/11/70/91/278117091.db2.gz MCLNCOFIIYRDIX-AXFHLTTASA-N 1 0 275.757 0.540 40 0 CCABRO CN(C(=O)OC(C)(C)C)C1CCN(C(=O)C[NH3+])CC1 ZINC000079409057 288872175 /nfs/dbraw/zinc/87/21/75/288872175.db2.gz RUVJMGAMPGMSSW-UHFFFAOYSA-N 1 0 271.361 0.803 40 0 CCABRO O=C1C[C@@H]([NH2+]CCc2c[nH]cn2)C(=O)N1c1ccccc1 ZINC000105331261 230393726 /nfs/dbraw/zinc/39/37/26/230393726.db2.gz SVTSOEYXMAJPLO-CYBMUJFWSA-N 1 0 284.319 0.874 40 0 CCABRO COCC[N@@H+]1C[C@@H]2COC[C@@H](C(=O)N3CCCCO3)[C@@H]2C1 ZINC000096038643 185069072 /nfs/dbraw/zinc/06/90/72/185069072.db2.gz WAZDAPNCUSZLLC-MGPQQGTHSA-N 1 0 298.383 0.381 40 0 CCABRO COCC(=O)N1CC[C@@H]([NH+](C)C)[C@@H]1Cc1cnn(C)c1 ZINC000096061721 185083442 /nfs/dbraw/zinc/08/34/42/185083442.db2.gz JBZZRWVBDPTMDL-OLZOCXBDSA-N 1 0 280.372 0.140 40 0 CCABRO CNC(=O)[C@@H]1COC[C@H]2C[N@H+](Cc3ccncc3)C[C@H]21 ZINC000096064469 185084303 /nfs/dbraw/zinc/08/43/03/185084303.db2.gz JSLNRKRQOZUQQS-MGPQQGTHSA-N 1 0 275.352 0.522 40 0 CCABRO COc1cc(OC)c(OC)cc1COC[C@H](O)C[NH3+] ZINC000095096281 349589790 /nfs/dbraw/zinc/58/97/90/349589790.db2.gz NBELNFWYLZZPEJ-SNVBAGLBSA-N 1 0 271.313 0.549 40 0 CCABRO C[N@@H+]1[C@H](Cn2cncn2)C[C@@H]2CN([C@@H]3CCOC3)CC[C@@H]21 ZINC000096185628 349617768 /nfs/dbraw/zinc/61/77/68/349617768.db2.gz FAPIYFIWZIVEGC-KBXIAJHMSA-N 1 0 291.399 0.462 40 0 CCABRO C[NH2+]CCC[C@H](CO)NS(=O)(=O)c1ccc(C)cc1 ZINC000001578931 290655571 /nfs/dbraw/zinc/65/55/71/290655571.db2.gz YMJXWTUGELXDBC-GFCCVEGCSA-N 1 0 286.397 0.634 40 0 CCABRO CN(C)C(=O)[C@H]1CCCCN1[C@H](C[NH3+])C(F)(F)F ZINC000110768511 349763351 /nfs/dbraw/zinc/76/33/51/349763351.db2.gz RZDGNRCXYYIABA-RKDXNWHRSA-N 1 0 267.295 0.819 40 0 CCABRO C[NH+](C)[C@@H]1COC2(C1)CCN(S(=O)(=O)C1CC1)CC2 ZINC000096047935 282227634 /nfs/dbraw/zinc/22/76/34/282227634.db2.gz SIUVWJISYIXJFZ-NSHDSACASA-N 1 0 288.413 0.664 40 0 CCABRO COCCO[C@H]1COCCN(C2CC[NH+](C)CC2)C1 ZINC000085436034 179063048 /nfs/dbraw/zinc/06/30/48/179063048.db2.gz PPBHCPWIKJRQEH-CQSZACIVSA-N 1 0 272.389 0.444 40 0 biogenic,in-vitro CCABRO Nn1cc(C(F)(F)F)cc(Cl)c1=[N+]1CCNCC1 ZINC000000157874 347940855 /nfs/dbraw/zinc/94/08/55/347940855.db2.gz SKFFNKCHZIZJSR-UHFFFAOYSA-N 1 0 281.689 0.770 40 0 CCABRO CC(C)C[C@H]([NH3+])C(=O)N[C@@H](C(N)=O)c1ccc(O)cc1 ZINC000001570250 347957126 /nfs/dbraw/zinc/95/71/26/347957126.db2.gz NHLUNNSOUVMTQB-NWDGAFQWSA-N 1 0 279.340 0.408 40 0 CCABRO CSCC(=O)Nc1ccc2n(c1=O)C[C@@H]1C[NH2+]C[C@H]2C1 ZINC000005413533 348001444 /nfs/dbraw/zinc/00/14/44/348001444.db2.gz PMYUBLMUAPPYLN-VHSXEESVSA-N 1 0 293.392 0.857 40 0 biogenic,in-vitro CCABRO Cc1c(CCO)sc[n+]1Cc1cncnc1N ZINC000013540412 348027061 /nfs/dbraw/zinc/02/70/61/348027061.db2.gz PWMQZXCKDPDSPD-UHFFFAOYSA-N 1 0 251.335 0.299 40 0 in-vitro CCABRO CNC(=O)[C@H]1C[NH2+]C[C@@H]1c1ccnc(N2CCCC2)n1 ZINC000019591952 348065862 /nfs/dbraw/zinc/06/58/62/348065862.db2.gz SRHWOUWTEATKSU-QWRGUYRKSA-N 1 0 275.356 0.126 40 0 CCABRO O=C(NCCN1CCc2ccccc21)[C@H]1C[NH2+]CCO1 ZINC000019746420 348068042 /nfs/dbraw/zinc/06/80/42/348068042.db2.gz AFDJUWQHSFWCIF-CQSZACIVSA-N 1 0 275.352 0.154 40 0 CCABRO Cc1ccc(S(=O)(=O)N2C[C@@H]3CC[NH2+][C@@H]3C2)cc1 ZINC000036284750 348163517 /nfs/dbraw/zinc/16/35/17/348163517.db2.gz SIAWGYICLMRRPE-WCQYABFASA-N 1 0 266.366 0.977 40 0 CCABRO [NH3+][C@H]1CCCN(C(=O)[C@H]2COc3ccccc3O2)C1 ZINC000041028695 348245970 /nfs/dbraw/zinc/24/59/70/348245970.db2.gz RTRDFRYHDCMSDX-GXFFZTMASA-N 1 0 262.309 0.776 40 0 CCABRO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)NC1CCCC1 ZINC000339544991 215238283 /nfs/dbraw/zinc/23/82/83/215238283.db2.gz GDXYIWDGWIGEEF-LBPRGKRZSA-N 1 0 267.373 0.646 40 0 CCABRO COC(=O)[C@@H]1C=C[C@H](CNC(=O)OC(C)(C)C)[NH2+]C1 ZINC000169795008 350840900 /nfs/dbraw/zinc/84/09/00/350840900.db2.gz JLPAQVOQUNYSHG-NXEZZACHSA-N 1 0 270.329 0.828 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(N)C[NH3+] ZINC000218507985 351959017 /nfs/dbraw/zinc/95/90/17/351959017.db2.gz VUQCUJWKPOMWSJ-AGIUHOORSA-N 1 0 268.382 0.552 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)C[NH3+] ZINC000218618090 351960139 /nfs/dbraw/zinc/96/01/39/351960139.db2.gz BHCRJYAUOWTJIT-WOPDTQHZSA-N 1 0 272.345 0.382 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)C[NH3+] ZINC000218614486 351960148 /nfs/dbraw/zinc/96/01/48/351960148.db2.gz YWTDIBYTBKXINR-SRVKXCTJSA-N 1 0 272.345 0.382 40 0 CCABRO [NH3+]C[C@H]1CCN(c2ccc(F)cc2F)S1(=O)=O ZINC000222544085 351983302 /nfs/dbraw/zinc/98/33/02/351983302.db2.gz IOCGSMXKHNFVPC-MRVPVSSYSA-N 1 0 262.281 0.832 40 0 CCABRO O=C(C[C@@H]1C[NH2+]Cc2ccnn21)NCc1ccccn1 ZINC000247846257 352426350 /nfs/dbraw/zinc/42/63/50/352426350.db2.gz HFGMBKGKRVOIGB-CYBMUJFWSA-N 1 0 271.324 0.629 40 0 CCABRO CC(C)n1cc(CN2CC3(C2)C[C@H](CO)C[N@@H+]3C)cn1 ZINC000585093905 359246654 /nfs/dbraw/zinc/24/66/54/359246654.db2.gz ONMBEPONQGTXDZ-ZDUSSCGKSA-N 1 0 278.400 0.962 40 0 CCABRO CC(C)C(=O)N1Cc2ccnn2[C@H](C[NH+](C)C)C1 ZINC000585095155 359248515 /nfs/dbraw/zinc/24/85/15/359248515.db2.gz GKVJPKSNDZEZNG-GFCCVEGCSA-N 1 0 250.346 0.984 40 0 CCABRO Cc1ccc(C[N@@H+]2CCC[C@]2(CO)CC(N)=O)cn1 ZINC000585277308 359258073 /nfs/dbraw/zinc/25/80/73/359258073.db2.gz UDJBXKDRVUFJKV-CQSZACIVSA-N 1 0 263.341 0.592 40 0 CCABRO O[C@@H]1COC[C@@H](C[NH2+]CCCc2ccccc2)[C@@H]1O ZINC000585287299 359260395 /nfs/dbraw/zinc/26/03/95/359260395.db2.gz XGTILNUEMWDPQM-KFWWJZLASA-N 1 0 265.353 0.577 40 0 CCABRO NC(=O)CC[NH2+][C@H]1CCC[C@@H](Oc2ccc(F)cc2)[C@@H]1O ZINC000585286367 359260569 /nfs/dbraw/zinc/26/05/69/359260569.db2.gz WWKNVVXHZUPKAE-GZBFAFLISA-N 1 0 296.342 0.952 40 0 CCABRO CO[C@]1(CCC(N)=O)CCCN(C(=O)/C=C/C[NH+](C)C)C1 ZINC000585288986 359261802 /nfs/dbraw/zinc/26/18/02/359261802.db2.gz CLMYEEQMEILNHY-DRDHIDPGSA-N 1 0 297.399 0.377 40 0 CCABRO NC(=O)[C@@]1(CCCc2ccccn2)CCC[N@H+](CCO)C1 ZINC000257211878 190012054 /nfs/dbraw/zinc/01/20/54/190012054.db2.gz CAXBORFFQYJRFC-INIZCTEOSA-N 1 0 291.395 0.964 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)c2ccc3ccccc3n2)C[C@H]1O ZINC000257230220 190016273 /nfs/dbraw/zinc/01/62/73/190016273.db2.gz GBITXKRZHYREHH-HUUCEWRRSA-N 1 0 285.347 0.982 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)/C=C/c2cccs2)C[C@H]1O ZINC000257228133 190016469 /nfs/dbraw/zinc/01/64/69/190016469.db2.gz FSLMUASQZOFDTR-IEVRTODYSA-N 1 0 266.366 0.895 40 0 CCABRO CC(C)n1nccc1CN1CC[N@H+](C)C[C@@H](C(N)=O)C1 ZINC000257269651 190024181 /nfs/dbraw/zinc/02/41/81/190024181.db2.gz MQUHOEWMLBLRER-GFCCVEGCSA-N 1 0 279.388 0.313 40 0 CCABRO Cn1cnc(C(=O)N[C@@H]2CCC[C@@H]([NH+]3CCCC3)[C@@H]2O)c1 ZINC000257257692 190021884 /nfs/dbraw/zinc/02/18/84/190021884.db2.gz KQSZBCIFEGKDLS-MRVWCRGKSA-N 1 0 292.383 0.528 40 0 CCABRO Cc1nccc(C(=O)N[C@@H]2CC[C@@H]([NH+]3CCCC3)[C@@H]2O)n1 ZINC000257272068 190024238 /nfs/dbraw/zinc/02/42/38/190024238.db2.gz NAYFSDWPJZEDQB-MRVWCRGKSA-N 1 0 290.367 0.503 40 0 CCABRO COc1ccccc1[C@@H]1CN(C(=O)C[NH3+])CCN1C ZINC000257284724 190026014 /nfs/dbraw/zinc/02/60/14/190026014.db2.gz PDZGVUYFKCPUTF-LBPRGKRZSA-N 1 0 263.341 0.469 40 0 CCABRO COc1ccc([C@H]2CN(C(=O)CO)[C@@H]3CC[NH2+]C[C@@H]32)cc1 ZINC000257275633 190024484 /nfs/dbraw/zinc/02/44/84/190024484.db2.gz NQEPQUIYHSSRMP-RBSFLKMASA-N 1 0 290.363 0.591 40 0 CCABRO O=C(Cc1cccnc1)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257289096 190027961 /nfs/dbraw/zinc/02/79/61/190027961.db2.gz PWYZFBMUZXHVKV-ZIAGYGMSSA-N 1 0 275.352 0.292 40 0 CCABRO Cc1ccnc([C@H]2CN(C(=O)C[NH+](C)C)CCO2)n1 ZINC000257300303 190028884 /nfs/dbraw/zinc/02/88/84/190028884.db2.gz RTUCEJAFDRDQPN-LLVKDONJSA-N 1 0 264.329 0.247 40 0 CCABRO O=C(Cc1cccnc1)N[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257319034 190033751 /nfs/dbraw/zinc/03/37/51/190033751.db2.gz VQKKXUHLJSSCHB-IIAWOOMASA-N 1 0 289.379 0.728 40 0 CCABRO Cc1c[nH]nc1[C@@]1(C)CCCN(C(=O)C2C[NH2+]C2)C1 ZINC000072388720 388961620 /nfs/dbraw/zinc/96/16/20/388961620.db2.gz VJRNZLWIDKNZRT-AWEZNQCLSA-N 1 0 262.357 0.818 40 0 CCABRO C[C@H]([NH3+])C(=O)N1CC[C@H](NC(=O)OCc2ccccc2)C1 ZINC000079412631 388996209 /nfs/dbraw/zinc/99/62/09/388996209.db2.gz LSCKWUPFKRUCGO-AAEUAGOBSA-N 1 0 291.351 0.861 40 0 CCABRO C[C@H]([NH3+])C(=O)N(Cc1ccc(Cl)nn1)C1CC1 ZINC000079435873 388997089 /nfs/dbraw/zinc/99/70/89/388997089.db2.gz ZJSVTDRTWJUBKK-ZETCQYMHSA-N 1 0 254.721 0.968 40 0 CCABRO Cn1cccc1C(=O)N[C@@H]1C[N@H+](CC2CC2)[C@@H]2COC[C@H]12 ZINC000096185134 389048372 /nfs/dbraw/zinc/04/83/72/389048372.db2.gz ZZUIQPAGFCXFFC-UMVBOHGHSA-N 1 0 289.379 0.864 40 0 CCABRO COc1cc(NCc2cnc3n2CC[N@@H+](C)CC3)ncn1 ZINC000096197101 389050408 /nfs/dbraw/zinc/05/04/08/389050408.db2.gz BZFZQOJVWSIIRY-UHFFFAOYSA-N 1 0 288.355 0.782 40 0 CCABRO C[C@@H]1NC(=O)COC12CC[NH+](Cc1ccncc1)CC2 ZINC000096201481 389051044 /nfs/dbraw/zinc/05/10/44/389051044.db2.gz MXZCEYWGSSIAGJ-LBPRGKRZSA-N 1 0 275.352 0.951 40 0 CCABRO CC(C)[N@@H+]1CC[C@@]2(C1)CCC[C@H](CNS(C)(=O)=O)O2 ZINC000096208372 389052833 /nfs/dbraw/zinc/05/28/33/389052833.db2.gz VZRUBLPDGDCNIR-CHWSQXEVSA-N 1 0 290.429 0.958 40 0 CCABRO c1cncc(NC[C@H]2CO[C@]3(C2)C[NH2+]CCOC3)c1 ZINC000096240437 389055660 /nfs/dbraw/zinc/05/56/60/389055660.db2.gz MFWQEITVVREOIW-GXTWGEPZSA-N 1 0 263.341 0.889 40 0 CCABRO OCC[N@@H+]1CCO[C@H]2[C@H]1CC[C@H]2Cn1ccnc1 ZINC000096250346 389056781 /nfs/dbraw/zinc/05/67/81/389056781.db2.gz PHGYABWWMIDBIO-YNEHKIRRSA-N 1 0 251.330 0.355 40 0 CCABRO COCC[N@@H+]1CCc2ncnc(-c3cnn(C)c3)c2CC1 ZINC000096255218 389057004 /nfs/dbraw/zinc/05/70/04/389057004.db2.gz WFVXNTCXHRIVAJ-UHFFFAOYSA-N 1 0 287.367 0.924 40 0 CCABRO O=C(N1CCOCC1)N1CCC[C@@]2(CCC[NH2+]C2)C1 ZINC000096268816 389057843 /nfs/dbraw/zinc/05/78/43/389057843.db2.gz ZNASDDWBYCYTGE-CQSZACIVSA-N 1 0 267.373 0.904 40 0 CCABRO COC[C@]1(C[NH3+])[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218013342 285483715 /nfs/dbraw/zinc/48/37/15/285483715.db2.gz DWMANUWJDSFGGD-RWMBFGLXSA-N 1 0 269.366 0.789 40 0 CCABRO COc1ccc(C[C@@H]2[NH2+]C[C@H](O)[C@H]2OC(C)=O)cc1 ZINC000007998095 170313163 /nfs/dbraw/zinc/31/31/63/170313163.db2.gz YKJYKKNCCRKFSL-IHRRRGAJSA-N 1 0 265.309 0.502 40 0 CCABRO COc1cc(CNCC[NH2+]CCO)cc(OC)c1OC ZINC000022076144 171352312 /nfs/dbraw/zinc/35/23/12/171352312.db2.gz ZWLXQXJQWVUNSJ-UHFFFAOYSA-N 1 0 284.356 0.384 40 0 CCABRO C[C@H]1CCC[C@H]1OC[C@H](O)C[NH+]1CCN(CCO)CC1 ZINC000022823126 171399860 /nfs/dbraw/zinc/39/98/60/171399860.db2.gz CYSUXZOTEMFZIJ-RRFJBIMHSA-N 1 0 286.416 0.162 40 0 CCABRO CC(C)n1cc(S(=O)(=O)NCCC[NH+](C)C)cn1 ZINC000072239244 176346999 /nfs/dbraw/zinc/34/69/99/176346999.db2.gz MZHWHQGAQCFSDI-UHFFFAOYSA-N 1 0 274.390 0.694 40 0 CCABRO O=C1CCCN1CCNc1cnc(C2CC[NH2+]CC2)cn1 ZINC000072365317 176380619 /nfs/dbraw/zinc/38/06/19/176380619.db2.gz FUFRSXAPUGKFTM-UHFFFAOYSA-N 1 0 289.383 0.978 40 0 CCABRO Cc1nc([C@@H]2C[NH2+]CCO2)cc(N2CCCOCC2)n1 ZINC000072386876 176392333 /nfs/dbraw/zinc/39/23/33/176392333.db2.gz IUODQDFUDUHELH-ZDUSSCGKSA-N 1 0 278.356 0.673 40 0 CCABRO CC(C)(C)OC(=O)N[C@@H]1CCCC[C@@H]1NC(=O)C[NH3+] ZINC000083318335 260189341 /nfs/dbraw/zinc/18/93/41/260189341.db2.gz JMOMHGOKJCMSLB-VHSXEESVSA-N 1 0 271.361 0.897 40 0 CCABRO C[NH+](C)CCNC(=O)C(=O)NCCc1ccccc1 ZINC000008091153 261387345 /nfs/dbraw/zinc/38/73/45/261387345.db2.gz CFWHTRFNSQCZPM-UHFFFAOYSA-N 1 0 263.341 0.023 40 0 CCABRO COc1ccc(CNCC[NH2+]C[C@H](C)O)c(OC)c1 ZINC000022076152 262344615 /nfs/dbraw/zinc/34/46/15/262344615.db2.gz XDVAUBXBCYEKDE-NSHDSACASA-N 1 0 268.357 0.764 40 0 CCABRO CC[N@H+](CCO)C[C@@H]1O[C@@H](OC)[C@H]2OC(C)(C)O[C@H]12 ZINC000004783601 276349233 /nfs/dbraw/zinc/34/92/33/276349233.db2.gz CHYZIWOSQAFWNE-WHOHXGKFSA-N 1 0 275.345 0.192 40 0 CCABRO C=C1NC(NN)=[NH+][C@H](c2ccccc2)C1C(=O)OCC ZINC000408732280 276426506 /nfs/dbraw/zinc/42/65/06/276426506.db2.gz TVQPASCRZGLQQK-GFCCVEGCSA-N 1 0 274.324 0.987 40 0 CCABRO CC(=O)N(C1CC1)C1CCC(NC(=O)[C@H](C)[NH3+])CC1 ZINC000079417809 276949321 /nfs/dbraw/zinc/94/93/21/276949321.db2.gz MPQULKGKLABZIE-GCVQQVDUSA-N 1 0 267.373 0.772 40 0 CCABRO CNC(=O)[C@H]1CN(C(=O)c2ccsc2)CC[N@H+](C)C1 ZINC000257206667 277245579 /nfs/dbraw/zinc/24/55/79/277245579.db2.gz BELHAPLXJGTBQM-LLVKDONJSA-N 1 0 281.381 0.498 40 0 CCABRO CO[C@@H]1CCC[C@@H](NC(=O)C[NH+]2CCCCC2)[C@H]1O ZINC000257276286 277286349 /nfs/dbraw/zinc/28/63/49/277286349.db2.gz NTCLGRYZDGOCCE-YRGRVCCFSA-N 1 0 270.373 0.517 40 0 CCABRO CC(C)(C)OC(=O)N1CC2(C1)CC([NH3+])(C(N)=O)C2 ZINC000095644160 278379962 /nfs/dbraw/zinc/37/99/62/278379962.db2.gz YFEYTHCKCCAWNU-UHFFFAOYSA-N 1 0 255.318 0.200 40 0 CCABRO CC(C)(C)OC(=O)N1CC2(C1)C[NH2+]C[C@@]21CCNC1=O ZINC000091303430 278380354 /nfs/dbraw/zinc/38/03/54/278380354.db2.gz AFQIDAOFNGIGMX-CQSZACIVSA-N 1 0 281.356 0.333 40 0 CCABRO C[C@@H]1N(c2cccnc2)C(=O)COC12CC[NH2+]CC2 ZINC000306141046 288832208 /nfs/dbraw/zinc/83/22/08/288832208.db2.gz VJVSKCGVJICLFP-NSHDSACASA-N 1 0 261.325 0.956 40 0 CCABRO CN(C)C(=O)COC[C@H]1CC2(CO1)CC[NH+](C)CC2 ZINC000096105952 288966943 /nfs/dbraw/zinc/96/69/43/288966943.db2.gz HNPMPIJLDQAZPZ-GFCCVEGCSA-N 1 0 270.373 0.592 40 0 CCABRO CCCn1ncc(N)c1C(=O)NCC[NH+](CC)CC ZINC000685936083 570388479 /nfs/dbraw/zinc/38/84/79/570388479.db2.gz DDGICRRLLJFRRD-UHFFFAOYSA-N 1 0 267.377 0.947 40 0 CCABRO CN1C[C@H]([NH+](C)C)CCC[C@@H](C(=O)NC2CC2)CC1=O ZINC000096113407 649806847 /nfs/dbraw/zinc/80/68/47/649806847.db2.gz HMBDFCBHQNQBOH-DGCLKSJQSA-N 1 0 281.400 0.844 40 0 biogenic,in-vitro CCABRO O=C1COC2(CC[NH+](Cc3ccco3)CC2)CN1 ZINC000096062122 185082218 /nfs/dbraw/zinc/08/22/18/185082218.db2.gz NNFUMKPFGKNDFE-UHFFFAOYSA-N 1 0 250.298 0.761 40 0 CCABRO CC(=O)N1C[C@H]2C3(CC[C@@]2(C(=O)N(C)C)C1)CC[NH2+]CC3 ZINC000096143787 185106791 /nfs/dbraw/zinc/10/67/91/185106791.db2.gz MQBVFXVAXSFZTF-XJKSGUPXSA-N 1 0 293.411 0.703 40 0 CCABRO O=C(NC[C@H](O)c1ccc(F)cc1)[C@H]1CCC[NH2+]1 ZINC000095097975 349590832 /nfs/dbraw/zinc/59/08/32/349590832.db2.gz QQZBAEQWKFAMRF-NEPJUHHUSA-N 1 0 252.289 0.727 40 0 CCABRO CN1CC(=O)N(c2cccc(F)c2)C[C@@]12CC[NH2+]C2 ZINC000096237882 349617939 /nfs/dbraw/zinc/61/79/39/349617939.db2.gz HXOOWSOLQJOOTE-AWEZNQCLSA-N 1 0 263.316 0.836 40 0 CCABRO OCc1cc(CC2([NH2+][C@H]3CC[C@@H](CO)CC3)COC2)no1 ZINC000100042119 349655103 /nfs/dbraw/zinc/65/51/03/349655103.db2.gz QJGLUPOXIIOISW-HAQNSBGRSA-N 1 0 296.367 0.619 40 0 biogenic,in-vitro CCABRO CC[C@H](C)[NH+]1CCN(c2nccc(CO)n2)CC1 ZINC000450854675 529702248 /nfs/dbraw/zinc/70/22/48/529702248.db2.gz DXNISCBDMPGLMK-NSHDSACASA-N 1 0 250.346 0.889 40 0 CCABRO CC(C)C[C@H]([NH3+])C(=O)N[C@H](C(N)=O)c1ccc(O)cc1 ZINC000001570248 347956894 /nfs/dbraw/zinc/95/68/94/347956894.db2.gz NHLUNNSOUVMTQB-RYUDHWBXSA-N 1 0 279.340 0.408 40 0 CCABRO C[C@@H](NC(=O)OCc1ccccc1)C(=O)NCC[NH+](C)C ZINC000001576578 347957018 /nfs/dbraw/zinc/95/70/18/347957018.db2.gz WIUZDLFEDFKPBZ-GFCCVEGCSA-N 1 0 293.367 0.979 40 0 CCABRO O=C1C[C@H]([NH2+]CCCO)C(=O)N1c1ccc(Cl)cc1 ZINC000002728038 347971097 /nfs/dbraw/zinc/97/10/97/347971097.db2.gz PQQBUACXEVZWPO-NSHDSACASA-N 1 0 282.727 0.944 40 0 CCABRO CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@]3(C[NH3+])OC[C@@H]2O1 ZINC000003851462 347986678 /nfs/dbraw/zinc/98/66/78/347986678.db2.gz VLUAPWWRTMJKAJ-HAYRHPOISA-N 1 0 259.302 0.343 40 0 CCABRO [NH3+]CC(=O)NCc1nc(-c2ccc(Cl)cc2)no1 ZINC000072220469 348915662 /nfs/dbraw/zinc/91/56/62/348915662.db2.gz IOXUQARTVQJHEP-UHFFFAOYSA-N 1 0 266.688 0.965 40 0 CCABRO COc1cccc(OC[C@@H]2CN(CCO)CCO2)c1 ZINC000217491546 351948405 /nfs/dbraw/zinc/94/84/05/351948405.db2.gz JILSCRZXONQFCV-AWEZNQCLSA-N 1 0 267.325 0.767 40 0 CCABRO CCOC(=O)[C@]1(C[NH3+])C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217976230 351952807 /nfs/dbraw/zinc/95/28/07/351952807.db2.gz KOLDXKXKLBOTEC-YPMHNXCESA-N 1 0 283.349 0.741 40 0 CCABRO CCOC(=O)[C@@]1(C[NH3+])[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218010780 351953480 /nfs/dbraw/zinc/95/34/80/351953480.db2.gz KTEVUIMHNZVWHN-OBJOEFQTSA-N 1 0 297.376 0.705 40 0 CCABRO Cn1c(CCNC(=O)[C@@H]2CC[NH2+]C2)nc2ccccc21 ZINC000237735354 352281020 /nfs/dbraw/zinc/28/10/20/352281020.db2.gz ONJPDXMVOBKXBF-LLVKDONJSA-N 1 0 272.352 0.842 40 0 CCABRO O=C(CO[C@@H]1C[NH2+]Cc2cccn2C1)N1CCCC1 ZINC000247744203 352424731 /nfs/dbraw/zinc/42/47/31/352424731.db2.gz QFITZNMPAFXVLR-CYBMUJFWSA-N 1 0 263.341 0.599 40 0 CCABRO C[N@@H+]1C[C@H]2C[C@@H](C(=O)NCc3cccnc3)[C@@H](C1)O2 ZINC000248093080 352431248 /nfs/dbraw/zinc/43/12/48/352431248.db2.gz WKTWLRUYOCHUOD-JHJVBQTASA-N 1 0 261.325 0.417 40 0 CCABRO Cc1nccc(C[C@H]2[C@H]([NH2+]C(C)C)C[C@@H](O)[C@@H]2CO)n1 ZINC000604382282 363193517 /nfs/dbraw/zinc/19/35/17/363193517.db2.gz NCELHOLUANCSTC-KBUPBQIOSA-N 1 0 279.384 0.683 40 0 biogenic,in-vitro CCABRO CN1CCO[C@@](C)(C(=O)N2CC[NH+](C3CCCC3)CC2)C1 ZINC000072378281 283016600 /nfs/dbraw/zinc/01/66/00/283016600.db2.gz LXFAUEHJXRZFFJ-MRXNPFEDSA-N 1 0 295.427 0.794 40 0 CCABRO OCCCNc1nc(NCc2ccccn2)cc(C2CC2)[nH+]1 ZINC000329033739 202161350 /nfs/dbraw/zinc/16/13/50/202161350.db2.gz QVNQOWDOFLHLIF-UHFFFAOYSA-N 1 0 299.378 0.999 40 0 CCABRO COC[C@]1(CC(=O)N(C)C)CCC[N@@H+]1Cc1cncn1C ZINC000585276836 359258226 /nfs/dbraw/zinc/25/82/26/359258226.db2.gz RJEKDOFKQLUKIR-OAHLLOKOSA-N 1 0 294.399 0.879 40 0 CCABRO CN(C)C(=O)C[N@@H+]1CCC2(CN(C(=O)C3CC(F)C3)C2)C1 ZINC000585098993 359248893 /nfs/dbraw/zinc/24/88/93/359248893.db2.gz TYFRAQCUQAFXIU-UHFFFAOYSA-N 1 0 297.374 0.357 40 0 CCABRO C[C@H]1CN2C[C@H](O)C[C@H]2C[N@@H+]1CC1(O)CCCCC1 ZINC000585283364 359259683 /nfs/dbraw/zinc/25/96/83/359259683.db2.gz NRRJPMLIVWQSMU-MELADBBJSA-N 1 0 268.401 0.821 40 0 CCABRO CO[C@@]1(COc2ccccc2)COCCN(C(=O)C[NH3+])C1 ZINC000585269073 359255317 /nfs/dbraw/zinc/25/53/17/359255317.db2.gz JOGMIDGBKQLEEU-OAHLLOKOSA-N 1 0 294.351 0.268 40 0 CCABRO COC[C@]1(CC(=O)N(C)C)CCC[N@@H+]1Cc1cc[nH]n1 ZINC000585275547 359256931 /nfs/dbraw/zinc/25/69/31/359256931.db2.gz GETDSSJBOOCZDN-CQSZACIVSA-N 1 0 280.372 0.869 40 0 CCABRO O[C@@H]1COC[C@@H](C[NH2+]Cc2cc3ccccc3[nH]2)[C@@H]1O ZINC000585286061 359260494 /nfs/dbraw/zinc/26/04/94/359260494.db2.gz IKFHKBNUTVHEML-DFBGVHRSSA-N 1 0 276.336 0.626 40 0 CCABRO CNc1nc([C@@H]2CCN(C(C)=O)C2)nc2c1C[NH2+]CC2 ZINC000257198355 190010557 /nfs/dbraw/zinc/01/05/57/190010557.db2.gz ZYUHCVSELQNSIA-SNVBAGLBSA-N 1 0 275.356 0.500 40 0 CCABRO COc1ccc(C(=O)N2CC[C@](O)(C[NH+](C)C)C2)cc1F ZINC000257208897 190012475 /nfs/dbraw/zinc/01/24/75/190012475.db2.gz BNZWIPDQURPTGU-HNNXBMFYSA-N 1 0 296.342 0.973 40 0 CCABRO CC(=O)N1CC[N@H+](CCc2ccccc2)C[C@@H]1C(N)=O ZINC000257213647 190013361 /nfs/dbraw/zinc/01/33/61/190013361.db2.gz CIMRVNCXMKXODJ-CQSZACIVSA-N 1 0 275.352 0.247 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)c2cc(F)cc(F)c2)C[C@H]1O ZINC000257229572 190016362 /nfs/dbraw/zinc/01/63/62/190016362.db2.gz FYPJRXNMWCIWBS-VXGBXAGGSA-N 1 0 270.279 0.712 40 0 CCABRO Cn1ccnc1C(=O)N1CC[C@](O)(C[NH+]2CCCC2)C1 ZINC000257233969 190016677 /nfs/dbraw/zinc/01/66/77/190016677.db2.gz GRNUCASUZSVONU-AWEZNQCLSA-N 1 0 278.356 0.093 40 0 CCABRO O=C(C1CCOCC1)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000257219812 190014289 /nfs/dbraw/zinc/01/42/89/190014289.db2.gz DIGJZKRZTMHOFN-OAHLLOKOSA-N 1 0 282.384 0.472 40 0 CCABRO CC(=O)N1CC[N@H+](Cc2ccc(F)cc2)C[C@H](C(N)=O)C1 ZINC000257239429 190017821 /nfs/dbraw/zinc/01/78/21/190017821.db2.gz HPELCDHKGKAOGT-ZDUSSCGKSA-N 1 0 293.342 0.591 40 0 CCABRO O=C(C[NH+]1CCC2(CC1)OCCC[C@H]2O)N1CCCC1 ZINC000257272469 190024263 /nfs/dbraw/zinc/02/42/63/190024263.db2.gz NCNXDALNZSFLMT-CYBMUJFWSA-N 1 0 282.384 0.615 40 0 CCABRO CC(=O)NC(=O)[C@]1(CCCc2ccncc2)CC[NH2+]1 ZINC000257296852 190028680 /nfs/dbraw/zinc/02/86/80/190028680.db2.gz REQKBHPXGGMJHO-AWEZNQCLSA-N 1 0 261.325 0.799 40 0 CCABRO Cc1cccc(CN2CC[N@@H+](C)C[C@H](C(N)=O)C2)n1 ZINC000257310503 190032101 /nfs/dbraw/zinc/03/21/01/190032101.db2.gz UFHRPRYVWOHSFP-LBPRGKRZSA-N 1 0 262.357 0.239 40 0 CCABRO C[C@@]1(O)CCN(C(=O)C[NH3+])C[C@H]1Oc1cccc(F)c1 ZINC000257340257 190036750 /nfs/dbraw/zinc/03/67/50/190036750.db2.gz ZFFOWUIKYRCOLG-TZMCWYRMSA-N 1 0 282.315 0.515 40 0 CCABRO CCN(C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C(C)C)C(C)=O ZINC000079417937 285022328 /nfs/dbraw/zinc/02/23/28/285022328.db2.gz CSVXHELEHIFMKV-STQMWFEESA-N 1 0 269.389 0.829 40 0 CCABRO COC(=O)[C@@H](C=C(Cl)Cl)N1CC[NH2+]CC1 ZINC000022871050 388798993 /nfs/dbraw/zinc/79/89/93/388798993.db2.gz MWXDNQFGGIYWOB-SSDOTTSWSA-N 1 0 253.129 0.752 40 0 CCABRO C[C@@H](NC(=O)COc1ccccc1)C(=O)NCC[NH+](C)C ZINC000047653731 388881391 /nfs/dbraw/zinc/88/13/91/388881391.db2.gz UIXQTRFMIAXZEG-GFCCVEGCSA-N 1 0 293.367 0.248 40 0 CCABRO O=CN1CCC[C@H]1c1cccnc1N1CC[NH2+]CC1 ZINC000072216329 388960890 /nfs/dbraw/zinc/96/08/90/388960890.db2.gz UZRNJBIRWYBYDR-ZDUSSCGKSA-N 1 0 260.341 0.785 40 0 CCABRO CNC(=O)[C@@]1(C)CCC[N@@H+]1Cc1cnn(C)c1C ZINC000072355291 388961873 /nfs/dbraw/zinc/96/18/73/388961873.db2.gz SYZPDNRVDZDNHP-CYBMUJFWSA-N 1 0 250.346 0.829 40 0 CCABRO [NH3+]CC(=O)N(C[C@H]1COc2ccccc2O1)C1CC1 ZINC000079421463 388996721 /nfs/dbraw/zinc/99/67/21/388996721.db2.gz QEKMLNOFSLUDAY-NSHDSACASA-N 1 0 262.309 0.776 40 0 CCABRO CN(C)C(=O)C[N@@H+]1CC[C@@H](O)[C@@H]1Cc1ccccc1 ZINC000096200041 389050229 /nfs/dbraw/zinc/05/02/29/389050229.db2.gz MSTZNOJNPHMEEY-UONOGXRCSA-N 1 0 262.353 0.753 40 0 CCABRO CC(C)[N@H+](C)Cc1cn2c(n1)CN(S(C)(=O)=O)CC2 ZINC000096197210 389050599 /nfs/dbraw/zinc/05/05/99/389050599.db2.gz ASHIIMDTIJARTF-UHFFFAOYSA-N 1 0 286.401 0.499 40 0 CCABRO COCCN1CC[C@]2(CCCN(C(=O)C[NH+](C)C)C2)C1=O ZINC000096224010 389054049 /nfs/dbraw/zinc/05/40/49/389054049.db2.gz ZYXDYOFHLIBNFD-HNNXBMFYSA-N 1 0 297.399 0.036 40 0 CCABRO Fc1cnc(NC[C@@H]2CO[C@]3(C2)C[NH2+]CCOC3)nc1 ZINC000096240582 389055274 /nfs/dbraw/zinc/05/52/74/389055274.db2.gz UKEIDCHBDSGIIJ-ZWNOBZJWSA-N 1 0 282.319 0.423 40 0 CCABRO CN(C)C(=O)C1CC[NH+](C2CCN(C)CC2)CC1 ZINC000096260816 389058233 /nfs/dbraw/zinc/05/82/33/389058233.db2.gz SOPQRFACAFUBLC-UHFFFAOYSA-N 1 0 253.390 0.881 40 0 CCABRO Fc1ccccc1Cn1cnnc1CN1CC[NH2+]CC1 ZINC000096517072 389063368 /nfs/dbraw/zinc/06/33/68/389063368.db2.gz QYFWHNXAWMGBCL-UHFFFAOYSA-N 1 0 275.331 0.871 40 0 CCABRO [NH3+][C@H]1CCN(c2nccn(-c3ccccc3F)c2=O)C1 ZINC000096530579 389065320 /nfs/dbraw/zinc/06/53/20/389065320.db2.gz UFFNIGNNKBHJGF-JTQLQIEISA-N 1 0 274.299 0.909 40 0 CCABRO CN(C)C(=O)[C@H]1CN(c2ccc(F)cc2)CC[NH2+]1 ZINC000205705672 389130128 /nfs/dbraw/zinc/13/01/28/389130128.db2.gz AVPCDQUVZDERMG-GFCCVEGCSA-N 1 0 251.305 0.692 40 0 CCABRO CCOC(=O)C1(C[NH3+])CN(C(=O)OC(C)(C)C)C1 ZINC000260794334 389270502 /nfs/dbraw/zinc/27/05/02/389270502.db2.gz ZYUVOTAQQUOEDT-UHFFFAOYSA-N 1 0 258.318 0.745 40 0 CCABRO C[C@H](CNC(=O)C(=O)NCCC[NH+](C)C)c1ccccc1 ZINC000408706656 389375067 /nfs/dbraw/zinc/37/50/67/389375067.db2.gz BYGMTRFPUMJNHO-CYBMUJFWSA-N 1 0 291.395 0.974 40 0 CCABRO CCCC[N@H+](C)C[C@@H]1OC[C@H](NC(=O)NC(C)C)[C@H]1O ZINC000514289610 390466428 /nfs/dbraw/zinc/46/64/28/390466428.db2.gz WPABHYQANRENHW-RWMBFGLXSA-N 1 0 287.404 0.554 40 0 biogenic,in-vitro CCABRO CCCNC(=O)N[C@H]1CO[C@@H](C[NH+]2CCC(C)CC2)[C@@H]1O ZINC000514289310 390466810 /nfs/dbraw/zinc/46/68/10/390466810.db2.gz PSRFYCAYKFUZOE-MELADBBJSA-N 1 0 299.415 0.556 40 0 biogenic,in-vitro CCABRO C[C@@H]1CCCC[C@H]1NC(=O)C(=O)NCC[NH+](C)C ZINC000170387645 533608756 /nfs/dbraw/zinc/60/87/56/533608756.db2.gz UWDCWEATAUTYKN-GHMZBOCLSA-N 1 0 255.362 0.359 40 0 CCABRO COc1ccc([C@H]2[C@@H](O)[C@@H](O)[C@H](C)[N@@H+]2C)cc1OC ZINC000005723509 170133177 /nfs/dbraw/zinc/13/31/77/170133177.db2.gz WCNPJVPXLWJQIR-PWURMNTRSA-N 1 0 267.325 0.801 40 0 biogenic CCABRO COc1ccc(CNCC[NH2+]CCO)c(OC)c1 ZINC000022076154 171352161 /nfs/dbraw/zinc/35/21/61/171352161.db2.gz FJGAFPTXPBULMD-UHFFFAOYSA-N 1 0 254.330 0.375 40 0 CCABRO C[C@H]([NH3+])C(=O)N1CCC[C@H]1CNC(=O)OC(C)(C)C ZINC000079409457 298945398 /nfs/dbraw/zinc/94/53/98/298945398.db2.gz GHBGBXLKTXKEGT-UWVGGRQHSA-N 1 0 271.361 0.849 40 0 CCABRO CC(=O)N1CCCN(c2cncc([C@H]3CCC[NH2+]3)n2)CC1 ZINC000072365213 176380404 /nfs/dbraw/zinc/38/04/04/176380404.db2.gz HTYVUZDUVMFLMF-CYBMUJFWSA-N 1 0 289.383 0.960 40 0 CCABRO [NH3+]CC(=O)N1CCC[C@@H]1c1nccnc1Nc1ncccn1 ZINC000072367524 176381703 /nfs/dbraw/zinc/38/17/03/176381703.db2.gz PWXILCCYNLXMSR-SNVBAGLBSA-N 1 0 299.338 0.632 40 0 CCABRO NC(=O)CNc1cc(CC[C@H]2CCCC[NH2+]2)ncn1 ZINC000072386747 176391982 /nfs/dbraw/zinc/39/19/82/176391982.db2.gz XQNQDLAVVLGOJN-SNVBAGLBSA-N 1 0 263.345 0.449 40 0 CCABRO CNc1ccc(C[C@H]2CCC[N@H+](CC(N)=O)C2)nn1 ZINC000072387246 176392531 /nfs/dbraw/zinc/39/25/31/176392531.db2.gz SBDXZRKXPGPNEW-SNVBAGLBSA-N 1 0 263.345 0.258 40 0 CCABRO Cc1nc(N)cc([C@H]2CCN2C(=O)C2CC[NH2+]CC2)n1 ZINC000072387594 176392667 /nfs/dbraw/zinc/39/26/67/176392667.db2.gz GHZBPPZOYVILMN-GFCCVEGCSA-N 1 0 275.356 0.640 40 0 CCABRO O=C(NC[C@H]1OC[C@@H]([NH2+]CC2CC2)[C@@H]1O)c1ccccc1 ZINC000077264305 177246327 /nfs/dbraw/zinc/24/63/27/177246327.db2.gz ILDYTYFWTHCTRH-KFWWJZLASA-N 1 0 290.363 0.544 40 0 biogenic,in-vitro CCABRO CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)C[NH3+])cc1 ZINC000218581798 276671658 /nfs/dbraw/zinc/67/16/58/276671658.db2.gz HBZQZJJTIIEXSH-HZSPNIEDSA-N 1 0 282.409 0.806 40 0 CCABRO C[NH+](C)CCn1ccc2c(nnc3ccnn32)c1=O ZINC000040388020 276794439 /nfs/dbraw/zinc/79/44/39/276794439.db2.gz TXCZPTSQLRALLS-UHFFFAOYSA-N 1 0 258.285 0.001 40 0 CCABRO CNC(=O)[C@@H]1C[C@H]2CN(c3ncccn3)C[C@H]2[N@@H+]1C(C)C ZINC000096054233 277010163 /nfs/dbraw/zinc/01/01/63/277010163.db2.gz SESKGPGBTQKJLE-RWMBFGLXSA-N 1 0 289.383 0.510 40 0 CCABRO CN1c2ccccc2[C@@H]2C(=O)N(C[C@H]3C[NH+]=CN3)CC[C@H]21 ZINC000245190522 277218383 /nfs/dbraw/zinc/21/83/83/277218383.db2.gz NLTSRERDVMFSQD-DFBGVHRSSA-N 1 0 284.363 0.821 40 0 CCABRO COc1ccccc1[C@@H]1CN(CCO)CCN1C ZINC000248065106 334294303 /nfs/dbraw/zinc/29/43/03/334294303.db2.gz VZAUDEDPWRTWOU-ZDUSSCGKSA-N 1 0 250.342 0.976 40 0 CCABRO NC(=[NH2+])CS(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000228948301 526816666 /nfs/dbraw/zinc/81/66/66/526816666.db2.gz NXTVYCMNYZOISC-UHFFFAOYSA-N 1 0 267.232 0.810 40 0 CCABRO CC[NH+](CC)CCNC(=O)c1c(N)cnn1CCF ZINC000685936049 614996375 /nfs/dbraw/zinc/99/63/75/614996375.db2.gz BYGXRMVBHJRHQX-UHFFFAOYSA-N 1 0 271.340 0.506 40 0 CCABRO CC(C)CC[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2ccnc2)[C@H]1O ZINC000952844835 841564354 /nfs/dbraw/zinc/56/43/54/841564354.db2.gz MPRDVDDNRAFVPI-XGFWRYKXSA-N 1 0 281.356 0.545 40 0 biogenic,in-vitro CCABRO C[NH+](C)C[C@@H]1CC2(CN(C(=O)c3ccno3)C2)CO1 ZINC000096078066 282118295 /nfs/dbraw/zinc/11/82/95/282118295.db2.gz PXOKQYHLNCDGQG-JTQLQIEISA-N 1 0 265.313 0.467 40 0 CCABRO C[NH+](C)C[C@]12COC[C@H]1CN(C(=O)COC1CCCC1)C2 ZINC000096110947 282143856 /nfs/dbraw/zinc/14/38/56/282143856.db2.gz HBJUDSMNHIZWBK-CJNGLKHVSA-N 1 0 296.411 0.982 40 0 CCABRO O=C(COC[C@@H]1C[NH2+]Cc2nccn2C1)N1CCCC1 ZINC000096059132 349617030 /nfs/dbraw/zinc/61/70/30/349617030.db2.gz HWVBFWFOAQKYGY-GFCCVEGCSA-N 1 0 278.356 0.242 40 0 CCABRO O=c1c(N2CC[NH2+]CC2)nccn1Cc1ccccc1 ZINC000096530495 349620193 /nfs/dbraw/zinc/62/01/93/349620193.db2.gz AXKAPOKODUYPQO-UHFFFAOYSA-N 1 0 270.336 0.701 40 0 CCABRO C[C@@H]1CN(c2ncnc3c2cnn3CC[NH3+])C[C@@H](C)O1 ZINC000096524258 136520883 /nfs/dbraw/zinc/52/08/83/136520883.db2.gz KRXBWQANHDQJPZ-NXEZZACHSA-N 1 0 276.344 0.399 40 0 CCABRO COc1ccc([C@H]2NC(=O)CC[C@H]2[NH3+])cc1OC ZINC000001767145 347962758 /nfs/dbraw/zinc/96/27/58/347962758.db2.gz NWEYOHGLPKLTPH-NOZJJQNGSA-N 1 0 250.298 0.982 40 0 CCABRO CCCCNC(=O)C(=O)NC[C@@H]1CCC[N@@H+]1CC ZINC000006648003 348005236 /nfs/dbraw/zinc/00/52/36/348005236.db2.gz LLUYRGUZERHELZ-NSHDSACASA-N 1 0 255.362 0.503 40 0 CCABRO CN(c1ccccc1C(=O)NCC[NH+](C)C)S(C)(=O)=O ZINC000010111615 348014710 /nfs/dbraw/zinc/01/47/10/348014710.db2.gz IXIDJAQPQWBLAJ-UHFFFAOYSA-N 1 0 299.396 0.374 40 0 CCABRO CCN1C[C@@H](C(=O)N2CCC[C@H](C[NH+](C)C)C2)CC1=O ZINC000019526885 348064415 /nfs/dbraw/zinc/06/44/15/348064415.db2.gz OEANJVVGOIDQSI-OLZOCXBDSA-N 1 0 281.400 0.655 40 0 CCABRO COc1ccc(NC(=O)C[NH2+]CCN2CCOCC2)cc1 ZINC000020053605 348076162 /nfs/dbraw/zinc/07/61/62/348076162.db2.gz WVVWEXRGPUTUTE-UHFFFAOYSA-N 1 0 293.367 0.556 40 0 CCABRO CC(=O)N1CCN(c2cc(CC[NH3+])nc(C3CC3)n2)CC1 ZINC000019017838 348057778 /nfs/dbraw/zinc/05/77/78/348057778.db2.gz SJKLRRFZLFVSLH-UHFFFAOYSA-N 1 0 289.383 0.524 40 0 CCABRO O=C(CCn1ccc2ccncc21)N1CC[NH2+]CC1 ZINC000019404765 348060694 /nfs/dbraw/zinc/06/06/94/348060694.db2.gz SIJKIEFFKAMONH-UHFFFAOYSA-N 1 0 258.325 0.858 40 0 CCABRO O[C@H]1C[C@H]2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@H]23)[C@@H]1O)OCO5 ZINC000086021266 349338101 /nfs/dbraw/zinc/33/81/01/349338101.db2.gz VJILFEGOWCJNIK-FJFKOQMASA-N 1 0 289.331 0.829 40 0 biogenic CCABRO O=C(N[C@@H]1C[NH2+]CC[C@H]1O)OCc1ccccc1 ZINC000107259780 186164783 /nfs/dbraw/zinc/16/47/83/186164783.db2.gz BVGWHCKPKOUPKY-VXGBXAGGSA-N 1 0 250.298 0.636 40 0 CCABRO COC[C@@]1(C[NH2+]CC2CCCC2)C[C@@H](O)[C@@H](O)C1 ZINC000107283870 186165248 /nfs/dbraw/zinc/16/52/48/186165248.db2.gz UKKNVSASWCTEOB-WDNDVIMCSA-N 1 0 257.374 0.915 40 0 biogenic,in-vitro CCABRO CN(C)C(=O)[C@H]1C[N@H+](Cc2ccncc2)[C@@H]2CCO[C@@H]21 ZINC000108528436 186221424 /nfs/dbraw/zinc/22/14/24/186221424.db2.gz ZHNJCOPTYRHFGV-BFHYXJOUSA-N 1 0 275.352 0.759 40 0 CCABRO CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)C[NH3+] ZINC000218513366 351958872 /nfs/dbraw/zinc/95/88/72/351958872.db2.gz NMRBBKOHHVRJPC-VWYCJHECSA-N 1 0 274.773 0.507 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1([NH3+])CO ZINC000218463628 351959258 /nfs/dbraw/zinc/95/92/58/351959258.db2.gz GFONSLHUPCCHSF-TUAOUCFPSA-N 1 0 289.784 0.930 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)C[NH3+] ZINC000218553482 351959859 /nfs/dbraw/zinc/95/98/59/351959859.db2.gz GPUAUKVOCDONPK-SRVKXCTJSA-N 1 0 288.800 0.897 40 0 CCABRO COc1ccc(C)cc1N1CC[C@@H](C[NH3+])S1(=O)=O ZINC000222544670 351983156 /nfs/dbraw/zinc/98/31/56/351983156.db2.gz YGLZWDZSJHKSSO-JTQLQIEISA-N 1 0 270.354 0.871 40 0 CCABRO COC[C@@H]1CCN(C)C2(CN(C(=O)c3ccn(C)n3)C2)C1 ZINC000248132804 352433046 /nfs/dbraw/zinc/43/30/46/352433046.db2.gz NSYGWLDVGHKPBK-GFCCVEGCSA-N 1 0 292.383 0.603 40 0 CCABRO C[C@@H]1[C@@H]([NH3+])C(=O)N1c1cnn(C[C@H]2CCCO2)c1 ZINC000252536792 352519172 /nfs/dbraw/zinc/51/91/72/352519172.db2.gz JOLUGHJPRCCJCV-FBIMIBRVSA-N 1 0 250.302 0.125 40 0 CCABRO CC(=O)N1C[C@@H]2COCCN2C2(C[NH+](CC(C)(C)C)C2)C1 ZINC000604381941 363192880 /nfs/dbraw/zinc/19/28/80/363192880.db2.gz WBEDQFPRLNAOGC-CQSZACIVSA-N 1 0 295.427 0.650 40 0 biogenic,in-vitro CCABRO CC(=O)N1C[C@@H]2COCCN2C2(C[NH+](C3CCCC3)C2)C1 ZINC000604381839 363193503 /nfs/dbraw/zinc/19/35/03/363193503.db2.gz REPVBKVWEIKANC-OAHLLOKOSA-N 1 0 293.411 0.546 40 0 biogenic,in-vitro CCABRO CCn1cncc1C[N@@H+]1C[C@@H](CC(N)=O)[C@@H](OC)C1 ZINC000585275675 359258413 /nfs/dbraw/zinc/25/84/13/359258413.db2.gz HXWVSGFKKSBQSG-PWSUYJOCSA-N 1 0 266.345 0.225 40 0 CCABRO C[N@@H+]1C[C@H](CO)CC12CN(C(=O)c1cccc(F)c1)C2 ZINC000585093970 359246068 /nfs/dbraw/zinc/24/60/68/359246068.db2.gz UVMZAPRJDSFROB-LLVKDONJSA-N 1 0 278.327 0.964 40 0 CCABRO NC(=O)C[C@]1(COc2ccc(F)cc2)C[NH2+]CCO1 ZINC000585272042 359256370 /nfs/dbraw/zinc/25/63/70/359256370.db2.gz IQMYTIJBMSORPQ-CYBMUJFWSA-N 1 0 268.288 0.439 40 0 CCABRO NC(=O)CC[N@@H+]1CC[C@H](Cc2ccccc2F)[C@H](O)C1 ZINC000585276450 359258116 /nfs/dbraw/zinc/25/81/16/359258116.db2.gz AFBVBFCAMBRYJG-TZMCWYRMSA-N 1 0 280.343 0.926 40 0 CCABRO CC(=O)N1CC[N@H+](CC2(O)CCCCCC2)C[C@H](CO)C1 ZINC000585284689 359260476 /nfs/dbraw/zinc/26/04/76/359260476.db2.gz VGVLCLAPEQWIBU-HNNXBMFYSA-N 1 0 298.427 0.844 40 0 CCABRO CN1C(=O)CCC[C@@H]2CN(C(=O)/C=C/C[NH+](C)C)CC[C@H]21 ZINC000585288978 359262158 /nfs/dbraw/zinc/26/21/58/359262158.db2.gz CERTYZUOLOJIGJ-QLNSKBQOSA-N 1 0 293.411 0.964 40 0 CCABRO Cc1cccc(C[N@H+]2[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2C(C)C)n1 ZINC000585294739 359263574 /nfs/dbraw/zinc/26/35/74/359263574.db2.gz IRMDTJYANJUFTN-BARDWOONSA-N 1 0 280.368 0.313 40 0 CCABRO Cc1nn(C)c(F)c1C[NH2+]CCN1CCOCC1 ZINC000256053793 190005073 /nfs/dbraw/zinc/00/50/73/190005073.db2.gz SWNCHSWFUIVLIM-UHFFFAOYSA-N 1 0 256.325 0.289 40 0 CCABRO CC(C)Cn1cc(C[NH2+]CCN2CCOCC2)cn1 ZINC000256054360 190005240 /nfs/dbraw/zinc/00/52/40/190005240.db2.gz VZLGFJJOAMQHTQ-UHFFFAOYSA-N 1 0 266.389 0.961 40 0 CCABRO c1cnc(Nc2cncc([C@@H]3C[NH2+]CCO3)n2)nc1 ZINC000257218874 190013810 /nfs/dbraw/zinc/01/38/10/190013810.db2.gz DERIOGHDMVZBIG-JTQLQIEISA-N 1 0 258.285 0.671 40 0 CCABRO O=C(C1CCOCC1)N1CC[C@](O)(C[NH+]2CCCC2)C1 ZINC000257219811 190013882 /nfs/dbraw/zinc/01/38/82/190013882.db2.gz DIGJZKRZTMHOFN-HNNXBMFYSA-N 1 0 282.384 0.472 40 0 CCABRO COc1ccc(C(=O)N2C[C@@H](O)[C@H]([NH+]3CCCC3)C2)cc1 ZINC000257251023 190019951 /nfs/dbraw/zinc/01/99/51/190019951.db2.gz JPCAESIXXICMKF-HUUCEWRRSA-N 1 0 290.363 0.976 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)C2(c3ccccc3F)CC2)C[C@H]1O ZINC000257267241 190023529 /nfs/dbraw/zinc/02/35/29/190023529.db2.gz MGNHUUKWDDPEKW-ZIAGYGMSSA-N 1 0 292.354 0.991 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCN(S(=O)(=O)c2ccccc2)C1 ZINC000257253131 190021074 /nfs/dbraw/zinc/02/10/74/190021074.db2.gz JXRWQIGPBXMIOV-ZDUSSCGKSA-N 1 0 284.381 0.374 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)CC2(O)CCCCC2)C1 ZINC000257284830 190026051 /nfs/dbraw/zinc/02/60/51/190026051.db2.gz PEMPERBCUYMDRS-HNNXBMFYSA-N 1 0 284.400 0.597 40 0 CCABRO Cn1cccc1C(=O)N1CC[C@](O)(C[NH+]2CCCC2)C1 ZINC000257283745 190026322 /nfs/dbraw/zinc/02/63/22/190026322.db2.gz OZSKXFPNCIFFFC-HNNXBMFYSA-N 1 0 277.368 0.698 40 0 CCABRO CC(C)c1noc(CCC(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)n1 ZINC000257311529 190031865 /nfs/dbraw/zinc/03/18/65/190031865.db2.gz UJXYTTXVHKVLSA-GHMZBOCLSA-N 1 0 296.371 0.259 40 0 CCABRO O=C(C[C@@]12C[NH2+]C[C@@H]1COC2)NCc1cccs1 ZINC000096207185 256823738 /nfs/dbraw/zinc/82/37/38/256823738.db2.gz NDNVSGBCINXBDT-MFKMUULPSA-N 1 0 266.366 0.990 40 0 CCABRO CCN(CC)S(=O)(=O)c1cnccc1N1CC[NH2+]CC1 ZINC000072210639 388959991 /nfs/dbraw/zinc/95/99/91/388959991.db2.gz IOTVDRUUHNQYKS-UHFFFAOYSA-N 1 0 298.412 0.522 40 0 CCABRO CC(=O)N1CCC[C@@H]1c1nnc2n1CC[N@@H+](C)CC2 ZINC000072372754 388962011 /nfs/dbraw/zinc/96/20/11/388962011.db2.gz XHEBCXYADSWYRY-LLVKDONJSA-N 1 0 263.345 0.449 40 0 CCABRO [NH3+]CC(=O)N1CCC[C@@H]1CNC(=O)OCc1ccccc1 ZINC000079412190 388996276 /nfs/dbraw/zinc/99/62/76/388996276.db2.gz AQNGMEKKLFLVNZ-CYBMUJFWSA-N 1 0 291.351 0.863 40 0 CCABRO CC(C)[C@H]([NH3+])C(=O)N(C)CC(=O)c1cnccn1 ZINC000079435856 388997017 /nfs/dbraw/zinc/99/70/17/388997017.db2.gz QQAHAFGHAMDICY-NSHDSACASA-N 1 0 250.302 0.101 40 0 CCABRO COC[C@@H]1Cn2nccc2C[N@@H+]([C@@H]2CCOC2)C1 ZINC000096188920 389049026 /nfs/dbraw/zinc/04/90/26/389049026.db2.gz HWRFGNBLUMGMOQ-WCQYABFASA-N 1 0 251.330 0.750 40 0 CCABRO Cc1nnn2c1CO[C@H](C[NH2+]Cc1nccn1C)C2 ZINC000096199144 389050542 /nfs/dbraw/zinc/05/05/42/389050542.db2.gz MORBHUIMSJAGIM-SNVBAGLBSA-N 1 0 262.317 0.009 40 0 CCABRO Cn1cnc(S(=O)(=O)N2CC[C@]3(C2)CCC[N@H+](C)C3)c1 ZINC000096215235 389052655 /nfs/dbraw/zinc/05/26/55/389052655.db2.gz QVCCWEOLPCMWHQ-CYBMUJFWSA-N 1 0 298.412 0.527 40 0 CCABRO O=C1[C@H]2C[N@H+](Cc3ccccn3)C[C@H]2CN1c1cncnc1 ZINC000096245201 389055905 /nfs/dbraw/zinc/05/59/05/389055905.db2.gz LIVBGOCYWCFHGI-WFASDCNBSA-N 1 0 295.346 0.966 40 0 CCABRO CS(=O)(=O)N1CC[C@@]2(c3ccccc3)CC[NH2+]C[C@H]12 ZINC000096251885 389057191 /nfs/dbraw/zinc/05/71/91/389057191.db2.gz QVSSKRKGXGIPSJ-UONOGXRCSA-N 1 0 280.393 0.952 40 0 CCABRO C(c1nnc2n1CCC[N@@H+](CC1CC1)C2)N1CCOCC1 ZINC000096259695 389057753 /nfs/dbraw/zinc/05/77/53/389057753.db2.gz BPBFBCSJUISNHZ-UHFFFAOYSA-N 1 0 291.399 0.726 40 0 CCABRO CN1CCC([NH2+]C[C@H]2Cn3ccnc3CO2)CC1 ZINC000096296271 389058933 /nfs/dbraw/zinc/05/89/33/389058933.db2.gz UYUJDRRSJSUCTQ-LBPRGKRZSA-N 1 0 250.346 0.466 40 0 biogenic,in-vitro CCABRO CN(CC(=O)N[C@H]1CC[NH2+]C1)C(=O)OC(C)(C)C ZINC000096523442 389064184 /nfs/dbraw/zinc/06/41/84/389064184.db2.gz VYOSIZRRDJSFFL-VIFPVBQESA-N 1 0 257.334 0.331 40 0 CCABRO CC(C)(C)OC(=O)N[C@H]1CC[C@H](NC(=O)C[NH3+])CC1 ZINC000100177836 389070894 /nfs/dbraw/zinc/07/08/94/389070894.db2.gz OJSHJRFALFBYCL-AOOOYVTPSA-N 1 0 271.361 0.897 40 0 CCABRO CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C[NH3+])CO)cc1 ZINC000242687950 389202723 /nfs/dbraw/zinc/20/27/23/389202723.db2.gz VAVKNMQOGSZKHT-MGPQQGTHSA-N 1 0 283.393 0.697 40 0 CCABRO CC(=O)N1C[C@@H]2C[N@@H+](C3CCC3)CCN2[C@](C)(CO)C1 ZINC000514288326 390466572 /nfs/dbraw/zinc/46/65/72/390466572.db2.gz CPDYHZZUVFRQSA-GJZGRUSLSA-N 1 0 281.400 0.138 40 0 biogenic,in-vitro CCABRO OCC[NH+](CCO)C[C@@H](O)C12CC3CC(CC(C3)C1)C2 ZINC000000135319 296544361 /nfs/dbraw/zinc/54/43/61/296544361.db2.gz ZGISWIFWLNZUIQ-IBHBGHMQSA-N 1 0 283.412 0.850 40 0 CCABRO CC[C@@H](C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000004763182 170013488 /nfs/dbraw/zinc/01/34/88/170013488.db2.gz YUUGKJGNJNCMLU-JIMOISOXSA-N 1 0 293.367 0.278 40 0 CCABRO COCc1nc2c([nH]1)C1(C=C(N)O2)CC[NH+](C)CC1 ZINC000005686961 170128746 /nfs/dbraw/zinc/12/87/46/170128746.db2.gz RKXSEVNQXYKAHA-UHFFFAOYSA-N 1 0 264.329 0.712 40 0 CCABRO O=C1[C@@H](N2CC[NH2+]CC2)CCN1Cc1ccccc1 ZINC000072210120 176342812 /nfs/dbraw/zinc/34/28/12/176342812.db2.gz RJJAIQLWARJBJM-AWEZNQCLSA-N 1 0 259.353 0.693 40 0 CCABRO Cc1nc(C2CCN(C(=O)C[NH+](C)C)CC2)cc(=O)[nH]1 ZINC000072364367 176379554 /nfs/dbraw/zinc/37/95/54/176379554.db2.gz IAZYNEAJFNBHGA-UHFFFAOYSA-N 1 0 278.356 0.758 40 0 CCABRO O=C(NC[C@H]1OC[C@@H]([NH2+]Cc2cccs2)[C@@H]1O)C1CC1 ZINC000077264001 177246872 /nfs/dbraw/zinc/24/68/72/177246872.db2.gz PQIVEXCGMVCCGL-UPJWGTAASA-N 1 0 296.392 0.492 40 0 biogenic,in-vitro CCABRO CC(C)[C@@H](C(=O)N[C@H]1CCN(C(N)=O)C1)[NH+]1CCCCC1 ZINC000114367158 544564435 /nfs/dbraw/zinc/56/44/35/544564435.db2.gz HTIUNIRVJRUDRV-STQMWFEESA-N 1 0 296.415 0.766 40 0 CCABRO O=C(NCc1ccncc1)C1=NO[C@]2(C1)CCC[NH2+]C2 ZINC000096225273 265336427 /nfs/dbraw/zinc/33/64/27/265336427.db2.gz WYZHLVGKWYYJJA-AWEZNQCLSA-N 1 0 274.324 0.596 40 0 CCABRO CNC(=O)[C@H]1CN(C)CC[N@H+](CCc2ccccc2)C1 ZINC000257319617 277253362 /nfs/dbraw/zinc/25/33/62/277253362.db2.gz VTHGXQFGYNGVKX-HNNXBMFYSA-N 1 0 275.396 0.839 40 0 CCABRO CSC1=N[C@@]2(NC(=[NH2+])N1)c1ccccc1NC2=O ZINC000020799766 278126548 /nfs/dbraw/zinc/12/65/48/278126548.db2.gz HRLCWDALRBJSHL-NSHDSACASA-N 1 0 261.310 0.428 40 0 CCABRO CCN(CC)C(=O)[C@H]1Cn2ccnc2C2(CC[NH2+]CC2)O1 ZINC000096144866 279082765 /nfs/dbraw/zinc/08/27/65/279082765.db2.gz XKBFESNGECPEOA-GFCCVEGCSA-N 1 0 292.383 0.729 40 0 CCABRO O=S1(=O)Cc2cnc(N3CCCC3)nc2[C@H]2C[NH2+]C[C@H]21 ZINC000306128340 280352131 /nfs/dbraw/zinc/35/21/31/280352131.db2.gz GXUGVVYWXPPUQV-WDEREUQCSA-N 1 0 294.380 0.061 40 0 CCABRO C[C@@]1(C(=O)N2CCc3ccccc3C2)C[NH2+]CCO1 ZINC000257221233 289137186 /nfs/dbraw/zinc/13/71/86/289137186.db2.gz DOBOMIRUWCKWKK-HNNXBMFYSA-N 1 0 260.337 0.950 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1([NH3+])CO ZINC000218537947 517742594 /nfs/dbraw/zinc/74/25/94/517742594.db2.gz PPMBDLDMDCWVQA-UTUOFQBUSA-N 1 0 273.329 0.416 40 0 CCABRO COC(=O)[C@@H]1C[NH2+]C[C@H]1NC(=O)OCc1ccccc1 ZINC000199784830 616399826 /nfs/dbraw/zinc/39/98/26/616399826.db2.gz DSOZCTHYHKINTK-VXGBXAGGSA-N 1 0 278.308 0.674 40 0 CCABRO Cn1cc(C[NH2+]C[C@H]2OCCc3cn(C)nc32)cn1 ZINC000096044266 185071848 /nfs/dbraw/zinc/07/18/48/185071848.db2.gz CTDAPLJDKQBGHK-GFCCVEGCSA-N 1 0 261.329 0.557 40 0 CCABRO O=C(NC[C@@H]1CCCO1)[C@@H]1CCCC2(C[NH2+]C2)O1 ZINC000096051008 185074256 /nfs/dbraw/zinc/07/42/56/185074256.db2.gz UMKIFMXAOUOLDK-QWRGUYRKSA-N 1 0 254.330 0.193 40 0 CCABRO COc1ccc(C[NH2+]C[C@H]2Cn3nncc3CO2)cc1 ZINC000096060999 185083413 /nfs/dbraw/zinc/08/34/13/185083413.db2.gz CEHIYFWGILAOFU-AWEZNQCLSA-N 1 0 274.324 0.975 40 0 CCABRO CCS(=O)(=O)N1C[C@H]2C[NH+](Cc3ccncc3)C[C@@H]2C1 ZINC000096080797 185091037 /nfs/dbraw/zinc/09/10/37/185091037.db2.gz OBSSKCVEWWRLFB-ZIAGYGMSSA-N 1 0 295.408 0.795 40 0 CCABRO Cn1ccc(NC(=O)CN2CCC[C@H]([NH+]3CCCC3)C2)n1 ZINC000019656186 348066536 /nfs/dbraw/zinc/06/65/36/348066536.db2.gz KXQPVMBFBHUVPY-ZDUSSCGKSA-N 1 0 291.399 0.919 40 0 CCABRO C[C@@H]1C[C@H](C)C[N@@H+](CCNC(=O)c2nonc2N)C1 ZINC000019462567 348062897 /nfs/dbraw/zinc/06/28/97/348062897.db2.gz XXDINFVFQBGFTE-DTORHVGOSA-N 1 0 267.333 0.360 40 0 CCABRO CCN(CC(N)=[NH2+])S(=O)(=O)c1ccc(OC)cc1 ZINC000079785885 349190292 /nfs/dbraw/zinc/19/02/92/349190292.db2.gz JIMUGLYLQJQWGG-UHFFFAOYSA-N 1 0 271.342 0.642 40 0 CCABRO COC[C@H]1C[C@@H]([NH2+]Cc2ccc(F)cc2)[C@H](O)[C@@H]1O ZINC000225508819 352006999 /nfs/dbraw/zinc/00/69/99/352006999.db2.gz MNHKATFQBBQUCV-ZRJCITRHSA-N 1 0 269.316 0.672 40 0 biogenic,in-vitro CCABRO CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1([NH3+])CO ZINC000218420462 351958143 /nfs/dbraw/zinc/95/81/43/351958143.db2.gz RMAFVSWNPSFVRM-DCAQKATOSA-N 1 0 275.757 0.540 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1([NH3+])CO ZINC000218463695 351959342 /nfs/dbraw/zinc/95/93/42/351959342.db2.gz GFONSLHUPCCHSF-SRVKXCTJSA-N 1 0 289.784 0.930 40 0 CCABRO CNC(=O)[C@@H](C1CC1)[N@@H+]1CCC[C@H]1C(=O)NC(C)(C)C ZINC000225404122 352003183 /nfs/dbraw/zinc/00/31/83/352003183.db2.gz PTANEMHWZGESKG-NWDGAFQWSA-N 1 0 281.400 0.890 40 0 biogenic,in-vitro CCABRO O=C(C[C@@H]1C[NH2+]Cc2ccnn21)NC1CC(F)(F)C1 ZINC000306125775 354172677 /nfs/dbraw/zinc/17/26/77/354172677.db2.gz DBXLYEMMBMSQHF-SNVBAGLBSA-N 1 0 270.283 0.831 40 0 CCABRO COCC(=O)N1CC2(C1)C[C@@H](COCC1CC1)CC[N@@H+]2C ZINC000306128121 354173002 /nfs/dbraw/zinc/17/30/02/354173002.db2.gz GQPUQOBXFYKACV-AWEZNQCLSA-N 1 0 296.411 0.982 40 0 CCABRO CN1CC[C@@]2(CCC[N@H+](C[C@H]3CCOC3)C2)C1=O ZINC000107229103 283101571 /nfs/dbraw/zinc/10/15/71/283101571.db2.gz OZNKCNZQCMYUPM-TZMCWYRMSA-N 1 0 252.358 0.967 40 0 CCABRO Cc1n[nH]cc1C[N@@H+]1C[C@H](O)[C@@H](CC(=O)N2CCCC2)C1 ZINC000585275731 359258262 /nfs/dbraw/zinc/25/82/62/359258262.db2.gz IUMNOMXZMZJVIR-JSGCOSHPSA-N 1 0 292.383 0.523 40 0 CCABRO COc1cccc(C(=O)N2CC3(C2)C[C@@H](CO)C[N@@H+]3C)c1 ZINC000585093840 359246273 /nfs/dbraw/zinc/24/62/73/359246273.db2.gz IOUUGBYCPWUJFV-GFCCVEGCSA-N 1 0 290.363 0.834 40 0 CCABRO CC[NH+](CC)C[C@@H]1CN(C(=O)COC)Cc2ccnn21 ZINC000585095468 359248029 /nfs/dbraw/zinc/24/80/29/359248029.db2.gz YTUDVYLJBVHCRT-CYBMUJFWSA-N 1 0 280.372 0.755 40 0 CCABRO C[C@@H]1C[C@H]1C(=O)N1Cc2ccnn2[C@H](C[NH+](C)C)C1 ZINC000585095431 359248500 /nfs/dbraw/zinc/24/85/00/359248500.db2.gz XQNNNUSUPLOPDR-RAIGVLPGSA-N 1 0 262.357 0.984 40 0 CCABRO C[NH2+]CC(=O)N1CCC[C@](O)(COc2ccc(C)cc2)C1 ZINC000585268949 359255091 /nfs/dbraw/zinc/25/50/91/359255091.db2.gz FIVANSBVCKWYMW-MRXNPFEDSA-N 1 0 292.379 0.947 40 0 CCABRO CNC(=O)C[C@]1(COC)CCC[N@@H+]1Cc1cc[nH]n1 ZINC000585275344 359256662 /nfs/dbraw/zinc/25/66/62/359256662.db2.gz CRUQNTNBZOCBBO-ZDUSSCGKSA-N 1 0 266.345 0.527 40 0 CCABRO CO[C@@H]1CC[N@H+](Cc2ccccn2)C[C@H]1CC(N)=O ZINC000585274822 359256748 /nfs/dbraw/zinc/25/67/48/359256748.db2.gz ORYHJNCCNROAHP-DGCLKSJQSA-N 1 0 263.341 0.794 40 0 CCABRO Cc1cccc(C[C@@]2(CO)C[N@H+](CCC(N)=O)CCO2)c1 ZINC000585275468 359257013 /nfs/dbraw/zinc/25/70/13/359257013.db2.gz FCAKSJCUXVRFNK-INIZCTEOSA-N 1 0 292.379 0.476 40 0 CCABRO CO[C@H]1C[N@H+](Cc2[nH]cnc2C)C[C@H]1CC(=O)N(C)C ZINC000585275728 359257611 /nfs/dbraw/zinc/25/76/11/359257611.db2.gz ISOLPLNKLNFMAY-YPMHNXCESA-N 1 0 280.372 0.643 40 0 CCABRO CO[C@@H]1CN(C(=O)/C=C/C[NH+](C)C)C[C@]12CCCO2 ZINC000585290155 359262197 /nfs/dbraw/zinc/26/21/97/359262197.db2.gz UOBNKEKICCCBCE-FAQJLRJSSA-N 1 0 268.357 0.511 40 0 CCABRO O=C(N[C@@H]1C[NH2+][C@@H]2CCCO[C@H]12)c1cscn1 ZINC000107204496 284126782 /nfs/dbraw/zinc/12/67/82/284126782.db2.gz UKAJPDSQISZSFN-MRTMQBJTSA-N 1 0 253.327 0.392 40 0 CCABRO COc1cccc(CC(=O)N2CC[C@@](O)(C[NH+](C)C)C2)c1 ZINC000257210862 190011970 /nfs/dbraw/zinc/01/19/70/190011970.db2.gz BWLPBUOOCWBONX-MRXNPFEDSA-N 1 0 292.379 0.763 40 0 CCABRO CCOC(=O)c1ccc(O[C@H]2C[NH2+]C[C@@H]2O)cc1 ZINC000257227474 190015557 /nfs/dbraw/zinc/01/55/57/190015557.db2.gz FPLKIFXYLMAUHT-RYUDHWBXSA-N 1 0 251.282 0.575 40 0 CCABRO Cc1cc(C)n(CC(=O)N2CC[C@@](O)(C[NH+](C)C)C2)n1 ZINC000257219095 190014100 /nfs/dbraw/zinc/01/41/00/190014100.db2.gz DFNXHIUOGZZAGM-CQSZACIVSA-N 1 0 280.372 0.025 40 0 CCABRO COc1ccc(C(=O)N2CC[C@@](O)(C[NH+](C)C)C2)cn1 ZINC000257233901 190017405 /nfs/dbraw/zinc/01/74/05/190017405.db2.gz GRFURBGDMKXDSC-CQSZACIVSA-N 1 0 279.340 0.229 40 0 CCABRO CNC(=O)CNC(=O)c1ncccc1-c1cccc(C[NH3+])c1 ZINC000257243704 190018779 /nfs/dbraw/zinc/01/87/79/190018779.db2.gz IIEQUASRIHJASF-UHFFFAOYSA-N 1 0 298.346 0.683 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)Cc2cccc(F)c2)C1 ZINC000257313890 190032287 /nfs/dbraw/zinc/03/22/87/190032287.db2.gz UUNUNAJKOZKWQO-HNNXBMFYSA-N 1 0 280.343 0.893 40 0 CCABRO CC(C)Cc1cc(C(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)n(C)n1 ZINC000257320040 190033193 /nfs/dbraw/zinc/03/31/93/190033193.db2.gz VVBYQSZNYOMWAE-ZIAGYGMSSA-N 1 0 294.399 0.366 40 0 CCABRO [NH3+]CC(=O)N1C[C@H]2[C@@H](C1)CCC[C@@H]2Cc1ncccn1 ZINC000257333929 190035817 /nfs/dbraw/zinc/03/58/17/190035817.db2.gz YDRXFQGKEGFYEE-JHJVBQTASA-N 1 0 274.368 0.853 40 0 CCABRO O=C(N[C@@H]1C[N@H+](C2CCCCCC2)C[C@H]1O)c1cnc[nH]1 ZINC000257337093 190036691 /nfs/dbraw/zinc/03/66/91/190036691.db2.gz YRIBRYKVQPSRQM-ZIAGYGMSSA-N 1 0 292.383 0.907 40 0 CCABRO COCCN1[C@]2(CC[NH2+]C2)c2ccccc2S1(=O)=O ZINC000107492439 285064773 /nfs/dbraw/zinc/06/47/73/285064773.db2.gz HLKDQHNHHLSWNE-ZDUSSCGKSA-N 1 0 282.365 0.526 40 0 CCABRO C[C@H]1CCC[C@@H]1OC[C@H](O)C[NH+]1CCN(CCO)CC1 ZINC000022823112 388796908 /nfs/dbraw/zinc/79/69/08/388796908.db2.gz CYSUXZOTEMFZIJ-ZNMIVQPWSA-N 1 0 286.416 0.162 40 0 CCABRO CC(C)[N@H+]1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1cccnc1 ZINC000067897134 388947095 /nfs/dbraw/zinc/94/70/95/388947095.db2.gz MWNFODPTGPSBSX-KGLIPLIRSA-N 1 0 275.352 0.902 40 0 biogenic,in-vitro CCABRO CN(C(=O)OCc1ccccc1)[C@H]1CCN(C(=O)C[NH3+])C1 ZINC000079412257 388995878 /nfs/dbraw/zinc/99/58/78/388995878.db2.gz YOUMRZSHXZTNPP-ZDUSSCGKSA-N 1 0 291.351 0.815 40 0 CCABRO CN(C)C(=O)C[C@H]1C[C@H]2C[N@@H+](C3CCOCC3)C[C@H]2O1 ZINC000096216108 389053111 /nfs/dbraw/zinc/05/31/11/389053111.db2.gz IIKUYAXLYFSRAZ-IACUBPJLSA-N 1 0 282.384 0.733 40 0 CCABRO Cc1nnc(N2CCOC[C@]3(CCC[NH2+]C3)C2)o1 ZINC000096229362 389054482 /nfs/dbraw/zinc/05/44/82/389054482.db2.gz UUHIBRZVOJZDOK-LBPRGKRZSA-N 1 0 252.318 0.584 40 0 CCABRO Cn1cc(N2C[C@@H]3C[N@H+](Cc4ccccn4)C[C@@H]3C2=O)cn1 ZINC000096245244 389056043 /nfs/dbraw/zinc/05/60/43/389056043.db2.gz BRGCLKXRNGTUBE-WFASDCNBSA-N 1 0 297.362 0.910 40 0 CCABRO CC[N@@H+]1C[C@H]2C[C@H](C(=O)NCc3cccnc3)[C@@H](C1)O2 ZINC000096253310 389057100 /nfs/dbraw/zinc/05/71/00/389057100.db2.gz LDCKFYYGFJCCPJ-HZSPNIEDSA-N 1 0 275.352 0.807 40 0 CCABRO CN(C)C(=O)[C@@H]1CC[NH2+]C[C@H]1NC(=O)OC(C)(C)C ZINC000096510342 389062187 /nfs/dbraw/zinc/06/21/87/389062187.db2.gz SVPZAFDSPURKHQ-NXEZZACHSA-N 1 0 271.361 0.577 40 0 CCABRO Cn1c2ccsc2c(=O)n(C2CC[NH2+]CC2)c1=O ZINC000096516020 389062809 /nfs/dbraw/zinc/06/28/09/389062809.db2.gz YRGBWXRMEHPGFU-UHFFFAOYSA-N 1 0 265.338 0.686 40 0 CCABRO C[C@@H](NC(=O)OC(C)(C)C)C(=O)NC1CC[NH2+]CC1 ZINC000096523433 389063886 /nfs/dbraw/zinc/06/38/86/389063886.db2.gz FRHRHZCLFOSXNH-SECBINFHSA-N 1 0 271.361 0.768 40 0 CCABRO [NH3+][C@H]1CCN(c2nccn(Cc3ccccc3F)c2=O)C1 ZINC000096530602 389065250 /nfs/dbraw/zinc/06/52/50/389065250.db2.gz IPZBUGAHGRGZAQ-LBPRGKRZSA-N 1 0 288.326 0.968 40 0 CCABRO [NH3+][C@@H]1CCN(c2nccn(Cc3ccccc3)c2=O)C1 ZINC000096530601 389065600 /nfs/dbraw/zinc/06/56/00/389065600.db2.gz CXTAYNLRMUVCLL-CYBMUJFWSA-N 1 0 270.336 0.829 40 0 CCABRO CC(=O)N1CC(=O)N(c2ccccc2)C[C@@]12CC[NH2+]C2 ZINC000306140543 389090393 /nfs/dbraw/zinc/09/03/93/389090393.db2.gz UWYFDHJWLHWMKM-HNNXBMFYSA-N 1 0 273.336 0.614 40 0 CCABRO COCC[N@@H+]1CC[C@H]2OCC[C@@H](C(=O)N3CCCO3)[C@@H]2C1 ZINC000096066356 389044662 /nfs/dbraw/zinc/04/46/62/389044662.db2.gz OZBBGODAODERSY-HZSPNIEDSA-N 1 0 298.383 0.524 40 0 CCABRO C[NH+](C)[C@H]1COC2(C1)CCN(C(=O)c1ccnnc1)CC2 ZINC000096158633 389046025 /nfs/dbraw/zinc/04/60/25/389046025.db2.gz XGGWBDAFLOCICG-CYBMUJFWSA-N 1 0 290.367 0.802 40 0 CCABRO C[C@H]1CN(C(=O)CCNC(N)=O)CC[N@@H+](C2CCC2)C1 ZINC000644826261 390327014 /nfs/dbraw/zinc/32/70/14/390327014.db2.gz WIDWEHQJCKNFRQ-LLVKDONJSA-N 1 0 282.388 0.378 40 0 CCABRO Cc1cc(=O)[nH]c(SCC(=O)NCCC[NH+](C)C)n1 ZINC000008548776 170339655 /nfs/dbraw/zinc/33/96/55/170339655.db2.gz CCQUHHIBTRGOTE-UHFFFAOYSA-N 1 0 284.385 0.651 40 0 CCABRO CC[NH+]1CCN(CC(=O)N2CCC(C)CC2)CC1 ZINC000022583918 171392545 /nfs/dbraw/zinc/39/25/45/171392545.db2.gz JEQOTDLZTYNVNE-UHFFFAOYSA-N 1 0 253.390 0.882 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1([NH3+])CO ZINC000218417631 276392769 /nfs/dbraw/zinc/39/27/69/276392769.db2.gz YSYPYTMKEPOEGV-UPJWGTAASA-N 1 0 269.366 0.585 40 0 CCABRO CC(C)C(=O)NC[C@]12COC[C@H]1C[N@@H+](C1CCOCC1)C2 ZINC000096108413 277333941 /nfs/dbraw/zinc/33/39/41/277333941.db2.gz ZIOIHQMYNYTYFT-CJNGLKHVSA-N 1 0 296.411 0.886 40 0 CCABRO CC(=O)NCC(=O)N1CCC2(CC1)C[C@H]([NH+](C)C)CCO2 ZINC000108526776 278092516 /nfs/dbraw/zinc/09/25/16/278092516.db2.gz DOPSLDHKYSDZBG-CYBMUJFWSA-N 1 0 297.399 0.224 40 0 CCABRO CC(C)(C)OC(=O)N1CCCC[C@H]1CNC(=O)C[NH3+] ZINC000079390794 278388390 /nfs/dbraw/zinc/38/83/90/278388390.db2.gz KOQPUAVELYEIHW-JTQLQIEISA-N 1 0 271.361 0.851 40 0 CCABRO C[C@]1(C(=O)N2CCc3ccccc3C2)C[NH2+]CCO1 ZINC000257221234 280146509 /nfs/dbraw/zinc/14/65/09/280146509.db2.gz DOBOMIRUWCKWKK-OAHLLOKOSA-N 1 0 260.337 0.950 40 0 CCABRO CN(C)C(=O)[C@@H]1C[NH2+]C[C@]12Cc1ccccc1C(=O)N2 ZINC000019581199 289007816 /nfs/dbraw/zinc/00/78/16/289007816.db2.gz VPEOYZWGNRGOJL-SWLSCSKDSA-N 1 0 273.336 0.019 40 0 CCABRO C[C@H]([NH3+])C(=O)[C@@H](c1c[nH]c2ccccc21)[C@H]([NH3+])C(=O)[O-] ZINC000064219402 289764759 /nfs/dbraw/zinc/76/47/59/289764759.db2.gz ALMSBKWBTBKUNZ-QILRFPOHSA-N 1 0 275.308 0.580 40 0 CCABRO Cc1cnc(C[C@H]2COCCN(C(=O)C3C[NH2+]C3)C2)cn1 ZINC000072388205 292900408 /nfs/dbraw/zinc/90/04/08/292900408.db2.gz STVLTOYYXKXWIL-GFCCVEGCSA-N 1 0 290.367 0.022 40 0 CCABRO Cn1c(N2CCC[C@H]([NH3+])C2)nc2c(c1=O)CCCC2 ZINC000096516832 294159946 /nfs/dbraw/zinc/15/99/46/294159946.db2.gz DKFJHBKKPLWVFW-JTQLQIEISA-N 1 0 262.357 0.587 40 0 CCABRO CS(=O)(=O)N1C[C@@H]2C[NH2+]C[C@H]2c2ccccc21 ZINC000096251760 295524118 /nfs/dbraw/zinc/52/41/18/295524118.db2.gz GBEGFPMVTJOFGO-GXSJLCMTSA-N 1 0 252.339 0.769 40 0 CCABRO C(CN1CCOCC1)CN1CC[NH2+][C@@H]2CCCC[C@@H]21 ZINC000225711770 333182253 /nfs/dbraw/zinc/18/22/53/333182253.db2.gz FRFDEVZEFBXLLQ-CABCVRRESA-N 1 0 267.417 0.925 40 0 CCABRO Clc1c(N2CCOCC2)cnnc1N1CC[NH2+]CC1 ZINC000217514341 567171483 /nfs/dbraw/zinc/17/14/83/567171483.db2.gz YRBXCGJCGKLZNF-UHFFFAOYSA-N 1 0 283.763 0.376 40 0 CCABRO C[NH+](C)CCNC(=O)c1nn(CC(F)(F)F)cc1N ZINC000685936020 615902414 /nfs/dbraw/zinc/90/24/14/615902414.db2.gz AGYDZQWCQGCUOQ-UHFFFAOYSA-N 1 0 279.266 0.319 40 0 CCABRO Cc1cnn([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]CCC(C)C)[C@@H]2O)c1 ZINC000952844972 841565077 /nfs/dbraw/zinc/56/50/77/841565077.db2.gz XHNAVZVMZFTNFP-ARILJUKYSA-N 1 0 295.383 0.853 40 0 biogenic,in-vitro CCABRO CCS(=O)(=O)N1C[C@H]2C[NH+](Cc3cccnc3)C[C@@H]2C1 ZINC000096053774 185074571 /nfs/dbraw/zinc/07/45/71/185074571.db2.gz LRTZUDFKSIWYMG-ZIAGYGMSSA-N 1 0 295.408 0.795 40 0 CCABRO CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CC[N@@H+]2Cc2cccnc2)O1 ZINC000096057369 185078140 /nfs/dbraw/zinc/07/81/40/185078140.db2.gz SGFCMKOYYFCWJI-MCIONIFRSA-N 1 0 275.352 0.950 40 0 CCABRO CC[N@@H+]1C[C@H]2[C@@H](C1)N(C(=O)c1cnccn1)CC[C@@H]2OC ZINC000096109397 185099224 /nfs/dbraw/zinc/09/92/24/185099224.db2.gz YLLLURPHCXKAOR-YUTCNCBUSA-N 1 0 290.367 0.658 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CCABRO CC[NH+]1CCN(c2ccc(N)cc2-n2cnnc2)CC1 ZINC000070461819 348890771 /nfs/dbraw/zinc/89/07/71/348890771.db2.gz BQFSECRWYIOEGG-UHFFFAOYSA-N 1 0 272.356 0.991 40 0 CCABRO CCn1ncc(N2CCC[NH2+]CC2)c(Cl)c1=O ZINC000132873650 350318280 /nfs/dbraw/zinc/31/82/80/350318280.db2.gz QTWARMUOPXYOPI-UHFFFAOYSA-N 1 0 256.737 0.716 40 0 CCABRO CC(=O)NCC(=O)N1CCC2(CC([NH+](C)C)C2)CC1 ZINC000108526004 186221405 /nfs/dbraw/zinc/22/14/05/186221405.db2.gz QKFKJUJSJNHQFD-UHFFFAOYSA-N 1 0 267.373 0.455 40 0 CCABRO COC[C@@]1(C[NH3+])[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218013280 351953420 /nfs/dbraw/zinc/95/34/20/351953420.db2.gz DWMANUWJDSFGGD-AVGNSLFASA-N 1 0 269.366 0.789 40 0 CCABRO CCOC(=O)[C@@]1(C[NH3+])[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218010639 351953630 /nfs/dbraw/zinc/95/36/30/351953630.db2.gz KTEVUIMHNZVWHN-DYEKYZERSA-N 1 0 297.376 0.705 40 0 CCABRO COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@H]2C[NH3+])cc1 ZINC000218073345 351954354 /nfs/dbraw/zinc/95/43/54/351954354.db2.gz 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C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@@H](C[NH+](C)C)C1 ZINC000585095433 359247729 /nfs/dbraw/zinc/24/77/29/359247729.db2.gz XQNNNUSUPLOPDR-WXHSDQCUSA-N 1 0 262.357 0.984 40 0 CCABRO CNC(=O)[C@]1(C)C[N@H+](CC2(O)CCCCC2)CCO1 ZINC000585263074 359255054 /nfs/dbraw/zinc/25/50/54/359255054.db2.gz INSYTLKKLBHLGK-ZDUSSCGKSA-N 1 0 270.373 0.519 40 0 CCABRO NC(=O)CC[N@@H+]1CCC[C@](O)(COc2ccc(F)cc2)C1 ZINC000585269568 359256606 /nfs/dbraw/zinc/25/66/06/359256606.db2.gz ZLHRHHGPBGLRDJ-OAHLLOKOSA-N 1 0 296.342 0.907 40 0 CCABRO CO[C@@H]1COC[C@@H](C[NH2+]Cc2ccccc2F)[C@@H]1O ZINC000585286092 359260443 /nfs/dbraw/zinc/26/04/43/359260443.db2.gz JBUPYAXUPUYIIJ-BNOWGMLFSA-N 1 0 269.316 0.938 40 0 CCABRO Cn1cc(C[NH2+]CCN2CCOCC2)c(C(F)(F)F)n1 ZINC000256050220 190003183 /nfs/dbraw/zinc/00/31/83/190003183.db2.gz DFIQBRQXFQKQIB-UHFFFAOYSA-N 1 0 292.305 0.861 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)c2ccc(F)cc2F)C[C@H]1O ZINC000257200970 190010935 /nfs/dbraw/zinc/01/09/35/190010935.db2.gz AFPGIZASXQRQDF-VXGBXAGGSA-N 1 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Cc1ccc(C(=O)N[C@@H](CO)C[NH+]2CCCCC2)cn1 ZINC000288554127 388862316 /nfs/dbraw/zinc/86/23/16/388862316.db2.gz PQIAAHAKYNVXIY-CQSZACIVSA-N 1 0 277.368 0.967 40 0 CCABRO Cc1nc([C@@H]2C[NH2+]CCO2)cc(N2CCOCC2)n1 ZINC000072386612 388961977 /nfs/dbraw/zinc/96/19/77/388961977.db2.gz SZOGGPSCAFVRAJ-LBPRGKRZSA-N 1 0 264.329 0.283 40 0 CCABRO CC(=O)N(C[C@@H]1CCCCN1C(=O)[C@H](C)[NH3+])C(C)C ZINC000079417715 388996011 /nfs/dbraw/zinc/99/60/11/388996011.db2.gz IYXQMUMOSBHROM-AAEUAGOBSA-N 1 0 269.389 0.972 40 0 CCABRO CSc1nccnc1CN(C(=O)C[NH3+])C1CC1 ZINC000079435492 388996884 /nfs/dbraw/zinc/99/68/84/388996884.db2.gz WYMUYNHEFXQDSS-UHFFFAOYSA-N 1 0 252.343 0.648 40 0 CCABRO C[C@@H]1CN(C(=O)C[NH3+])CCN1C(=O)OC(C)(C)C ZINC000079419977 388996982 /nfs/dbraw/zinc/99/69/82/388996982.db2.gz OQCIUQPEPIGXIT-SECBINFHSA-N 1 0 257.334 0.413 40 0 CCABRO O=S1(=O)Nc2ccccc2CN1[C@H]1CCC[NH2+]C1 ZINC000083351180 389001712 /nfs/dbraw/zinc/00/17/12/389001712.db2.gz HNWXPZGQJIPYCQ-NSHDSACASA-N 1 0 267.354 0.911 40 0 CCABRO COCCN1C(=O)C[C@H]2[C@H]1CC[N@@H+]2Cc1cccnc1 ZINC000096183846 389047917 /nfs/dbraw/zinc/04/79/17/389047917.db2.gz JFIMIMLUNOQYGT-KGLIPLIRSA-N 1 0 275.352 0.903 40 0 CCABRO C[N@@H+]1CC[C@@]2(C1)CCC[C@H](CNC(=O)c1ccnnc1)O2 ZINC000096208407 389052816 /nfs/dbraw/zinc/05/28/16/389052816.db2.gz DOKDWQNCFKFYCB-UKRRQHHQSA-N 1 0 290.367 0.850 40 0 CCABRO c1cncc(CN2CCOC[C@@]3(C[NH2+]CCO3)C2)c1 ZINC000096229551 389053817 /nfs/dbraw/zinc/05/38/17/389053817.db2.gz BHHMCPWLCWZRBY-CQSZACIVSA-N 1 0 263.341 0.272 40 0 CCABRO CC(C)C(=O)N1CC[NH2+]C[C@]2(CCCC(=O)N2)C1 ZINC000096238349 389055383 /nfs/dbraw/zinc/05/53/83/389055383.db2.gz WPZKSGHGAGINQR-CYBMUJFWSA-N 1 0 253.346 0.113 40 0 CCABRO CN1CCN(C)C2(CC[NH+](Cc3ccccn3)CC2)C1=O ZINC000096230017 389055584 /nfs/dbraw/zinc/05/55/84/389055584.db2.gz ZCBYRZDRMHPKDV-UHFFFAOYSA-N 1 0 288.395 0.820 40 0 CCABRO Cn1c2ccccc2c(=O)n(C2CC[NH2+]CC2)c1=O ZINC000096516029 389062612 /nfs/dbraw/zinc/06/26/12/389062612.db2.gz NYNFLTIEABYBLW-UHFFFAOYSA-N 1 0 259.309 0.625 40 0 CCABRO [NH3+][C@@H]1CCN(c2nccn(-c3cccc(F)c3)c2=O)C1 ZINC000096530585 389065493 /nfs/dbraw/zinc/06/54/93/389065493.db2.gz AHPAFDODUVCNAY-LLVKDONJSA-N 1 0 274.299 0.909 40 0 CCABRO [NH3+][C@@H]1CCN(c2nccn(-c3ccccc3F)c2=O)C1 ZINC000096530580 389065579 /nfs/dbraw/zinc/06/55/79/389065579.db2.gz UFFNIGNNKBHJGF-SNVBAGLBSA-N 1 0 274.299 0.909 40 0 CCABRO CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C[NH3+])CO)cc1 ZINC000218402503 389136206 /nfs/dbraw/zinc/13/62/06/389136206.db2.gz VAVKNMQOGSZKHT-RDBSUJKOSA-N 1 0 283.393 0.697 40 0 CCABRO CNC(=O)[C@@H]1C[N@@H+](C(C)C)CCN1c1cc(C)ncn1 ZINC000253479192 389267990 /nfs/dbraw/zinc/26/79/90/389267990.db2.gz PEBAYHIEHDPCNW-LBPRGKRZSA-N 1 0 277.372 0.430 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1([NH3+])CO ZINC000252516872 389265442 /nfs/dbraw/zinc/26/54/42/389265442.db2.gz XMJWYDCUERUNGV-GMTAPVOTSA-N 1 0 259.302 0.026 40 0 CCABRO CCc1ccc(CNC(=O)C(=O)NCCC[NH+](C)C)cc1 ZINC000408707626 389375046 /nfs/dbraw/zinc/37/50/46/389375046.db2.gz 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CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(C[NH3+])CO ZINC000218440186 351958085 /nfs/dbraw/zinc/95/80/85/351958085.db2.gz MFPVUQGGZJWBJX-QJPTWQEYSA-N 1 0 273.329 0.274 40 0 CCABRO COC[C@@]1(C[NH3+])[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O ZINC000218497460 351958807 /nfs/dbraw/zinc/95/88/07/351958807.db2.gz VAVRQHQMYBAXIR-AGIUHOORSA-N 1 0 287.356 0.928 40 0 CCABRO COc1ccc(C[NH2+][C@@H](C)C[C@H]2COCCN2)cn1 ZINC000133470331 187686400 /nfs/dbraw/zinc/68/64/00/187686400.db2.gz CGKHEMBCSPCMFO-AAEUAGOBSA-N 1 0 265.357 0.947 40 0 CCABRO O=C(CO[C@H]1C[NH2+]Cc2cccn2C1)N1CCCC1 ZINC000247744206 352424524 /nfs/dbraw/zinc/42/45/24/352424524.db2.gz QFITZNMPAFXVLR-ZDUSSCGKSA-N 1 0 263.341 0.599 40 0 CCABRO Cn1cccc1C(=O)NCC[C@H]1C[NH2+]Cc2ccnn21 ZINC000248143414 352432162 /nfs/dbraw/zinc/43/21/62/352432162.db2.gz REBWLCOZDQSFPG-NSHDSACASA-N 1 0 273.340 0.686 40 0 CCABRO CC(C)[N@H+](C)Cc1cc(=O)n2c(n1)CNCCC2 ZINC000306141397 354172645 /nfs/dbraw/zinc/17/26/45/354172645.db2.gz VULHUXDAJYUOQW-UHFFFAOYSA-N 1 0 250.346 0.577 40 0 CCABRO CC(=O)c1ccc(OC[C@H](O)C[NH2+]C(C)(C)CO)cc1 ZINC000002684795 169820160 /nfs/dbraw/zinc/82/01/60/169820160.db2.gz FUOXJRANDACKPG-CYBMUJFWSA-N 1 0 281.352 0.989 40 0 CCABRO C[N@@H+]1C[C@@H](CO)CC12CN(C(=O)C1CC=CC1)C2 ZINC000585093901 359245767 /nfs/dbraw/zinc/24/57/67/359245767.db2.gz ODWZXTKHSBSQSG-NSHDSACASA-N 1 0 250.342 0.478 40 0 CCABRO Cc1noc(C)c1C[N@H+]1CCOC[C@@]2(CC(=O)N(C)C2)C1 ZINC000585104452 359249296 /nfs/dbraw/zinc/24/92/96/359249296.db2.gz NHVQELTUEYZIOR-OAHLLOKOSA-N 1 0 293.367 0.972 40 0 CCABRO COCC[N@@H+]1CCC[C@]2(CN(c3ncccn3)C2=O)C1 ZINC000585099694 359249618 /nfs/dbraw/zinc/24/96/18/359249618.db2.gz YLJYDPJUZOXQRG-CQSZACIVSA-N 1 0 276.340 0.552 40 0 CCABRO C[NH2+]CC(=O)N1CCO[C@@](CO)(Cc2ccc(F)cc2)C1 ZINC000585269015 359255264 /nfs/dbraw/zinc/25/52/64/359255264.db2.gz HQUAJWQITNVHKC-HNNXBMFYSA-N 1 0 296.342 0.178 40 0 CCABRO CC1(C)C[C@H]2[C@H](CCCN2C(=O)CC[C@H]([NH3+])C(N)=O)O1 ZINC000585285324 359260993 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COc1ccc(CN2CC[N@H+](C)C[C@H](C(N)=O)C2)cc1 ZINC000257202222 190010930 /nfs/dbraw/zinc/01/09/30/190010930.db2.gz AKYZMAQMJAKJGT-ZDUSSCGKSA-N 1 0 277.368 0.544 40 0 CCABRO Cc1noc(C)c1CC(=O)N1CC[C@](O)(C[NH+](C)C)C1 ZINC000257209296 190012122 /nfs/dbraw/zinc/01/21/22/190012122.db2.gz BPUSYUWTYFRDSP-AWEZNQCLSA-N 1 0 281.356 0.359 40 0 CCABRO CN(C(=O)c1ccno1)[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257229440 190016174 /nfs/dbraw/zinc/01/61/74/190016174.db2.gz FYDDTTWHRLVCJE-NQBHXWOUSA-N 1 0 279.340 0.734 40 0 CCABRO Cn1nccc1CCC(=O)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257248321 190019706 /nfs/dbraw/zinc/01/97/06/190019706.db2.gz JDCVAAMQQZVNGU-ZIAGYGMSSA-N 1 0 292.383 0.020 40 0 CCABRO CN(C(=O)c1ccn(C)n1)[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257260198 190022574 /nfs/dbraw/zinc/02/25/74/190022574.db2.gz LBTDRTULAZQTNL-MGPQQGTHSA-N 1 0 292.383 0.480 40 0 CCABRO Cc1ccc2nccc(N3CC[C@@](O)(C[NH3+])C3)c2n1 ZINC000257336564 190036723 /nfs/dbraw/zinc/03/67/23/190036723.db2.gz YOZRELWTUQYJNW-CQSZACIVSA-N 1 0 258.325 0.838 40 0 CCABRO [NH3+][C@@H]1C[C@@H](Oc2cccnc2)[C@H](O)[C@H]1N1CCCC1 ZINC000257339085 190037054 /nfs/dbraw/zinc/03/70/54/190037054.db2.gz ZADFPNSQGYGYTG-MQYQWHSLSA-N 1 0 263.341 0.385 40 0 CCABRO CC[C@@H](O)[C@@H]1CCCC[N@@H+]1C[C@H](O)CN1CCCC1=O ZINC000096424706 256787930 /nfs/dbraw/zinc/78/79/30/256787930.db2.gz XWWGBUFRGDHLSK-MELADBBJSA-N 1 0 284.400 0.595 40 0 CCABRO COCCNC(=O)[C@@H]([NH3+])Cc1c[nH]c2ccccc12 ZINC000011754559 388774026 /nfs/dbraw/zinc/77/40/26/388774026.db2.gz PACUYQRXVZHEIY-LBPRGKRZSA-N 1 0 261.325 0.800 40 0 CCABRO O=C(Cn1cc(Br)cn1)N1CC[NH2+]CC1 ZINC000012394259 388782524 /nfs/dbraw/zinc/78/25/24/388782524.db2.gz WJKNNFVIALXSHN-UHFFFAOYSA-N 1 0 273.134 0.077 40 0 CCABRO CCOC(=O)[C@@H](C[NH3+])[C@H](C(C)C)N1CCOCC1 ZINC000072210509 388959709 /nfs/dbraw/zinc/95/97/09/388959709.db2.gz CKHJECARMFVURY-RYUDHWBXSA-N 1 0 258.362 0.481 40 0 CCABRO CCNc1ncc(C[NH2+]CCCN2CCOCC2)cn1 ZINC000062718425 388939737 /nfs/dbraw/zinc/93/97/37/388939737.db2.gz QTZFQDMGPXKPDI-UHFFFAOYSA-N 1 0 279.388 0.720 40 0 CCABRO CC(=O)N(C)C[C@@H]1CCN(C(=O)[C@@H]([NH3+])C(C)C)C1 ZINC000079417884 388995971 /nfs/dbraw/zinc/99/59/71/388995971.db2.gz YHKFGTJOXSSYSB-RYUDHWBXSA-N 1 0 255.362 0.297 40 0 CCABRO [NH3+]CC(=O)NCc1ccccc1I ZINC000079420814 388997122 /nfs/dbraw/zinc/99/71/22/388997122.db2.gz AFKKUGMVAZQNNY-UHFFFAOYSA-N 1 0 290.104 0.866 40 0 CCABRO CC(=O)N(C1CC1)[C@H]1CCCN(C(=O)[C@@H]([NH3+])C(C)C)C1 ZINC000079418094 388997370 /nfs/dbraw/zinc/99/73/70/388997370.db2.gz JJWLSECXRKHCBY-KBPBESRZSA-N 1 0 281.400 0.972 40 0 CCABRO COC(=O)[C@H]1CCCN1C(=O)[C@H]1CCCCC[NH2+]1 ZINC000080995977 388999893 /nfs/dbraw/zinc/99/98/93/388999893.db2.gz RSLDTRICNBVPJW-GHMZBOCLSA-N 1 0 254.330 0.683 40 0 CCABRO Cn1ccnc1C(=O)NCc1cncc2c1CC[NH2+]C2 ZINC000096189511 389049374 /nfs/dbraw/zinc/04/93/74/389049374.db2.gz YHZDJAGLLBWRFZ-UHFFFAOYSA-N 1 0 271.324 0.391 40 0 CCABRO O=S(=O)(N[C@@H]1CCO[C@]2(CC[NH2+]C2)C1)c1ccccc1 ZINC000096215768 389052769 /nfs/dbraw/zinc/05/27/69/389052769.db2.gz VIAFUSLQAWUEFP-TZMCWYRMSA-N 1 0 296.392 0.876 40 0 CCABRO CNC(=O)C[C@@H]1C[C@H]2C[N@H+](Cc3ccncc3)C[C@H]2O1 ZINC000096215035 389053034 /nfs/dbraw/zinc/05/30/34/389053034.db2.gz UYTVHKKOLRIJKM-MELADBBJSA-N 1 0 275.352 0.807 40 0 CCABRO Cc1nc(CN2CCOC[C@]3(C[NH2+]CCO3)C2)cs1 ZINC000096229554 389054194 /nfs/dbraw/zinc/05/41/94/389054194.db2.gz SWOOGQXWCSXYCU-ZDUSSCGKSA-N 1 0 283.397 0.642 40 0 CCABRO C[N@H+]1Cc2cncn2C[C@H](COCC(=O)N2CCCC2)C1 ZINC000096218452 389054552 /nfs/dbraw/zinc/05/45/52/389054552.db2.gz MVRSJWOGFOCNOH-CYBMUJFWSA-N 1 0 292.383 0.584 40 0 CCABRO CNC(=O)[C@@H]1C[C@H]2C[N@H+](CC3CCOCC3)C[C@H]2N1C ZINC000096054216 389044101 /nfs/dbraw/zinc/04/41/01/389044101.db2.gz AEPJPRDCRZNNLA-MELADBBJSA-N 1 0 281.400 0.164 40 0 CCABRO CN(C)c1nccc(N2CCOC[C@]3(CCC[NH2+]C3)C2)n1 ZINC000096090316 389045371 /nfs/dbraw/zinc/04/53/71/389045371.db2.gz BFTSMVFPVZADNH-HNNXBMFYSA-N 1 0 291.399 0.749 40 0 CCABRO [NH3+]C[C@@]1(CO)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217999830 389135887 /nfs/dbraw/zinc/13/58/87/389135887.db2.gz MBMASDBMXQUWKW-GHMZBOCLSA-N 1 0 275.757 0.823 40 0 CCABRO COc1cccc(N2CC[C@@H](C[NH3+])S2(=O)=O)c1 ZINC000222541445 389142009 /nfs/dbraw/zinc/14/20/09/389142009.db2.gz JGKBVSSAFLVQQD-NSHDSACASA-N 1 0 256.327 0.562 40 0 CCABRO NC(=O)C[C@H]1CC[C@@H](C[NH3+])N1C(=O)c1ccccc1F ZINC000257283589 389269809 /nfs/dbraw/zinc/26/98/09/389269809.db2.gz OYXJVUJJIAPNEL-ZJUUUORDSA-N 1 0 279.315 0.633 40 0 CCABRO C[C@H](CN1CCOCC1)[N@H+](C)Cc1cc(C(N)=O)cs1 ZINC000279384483 389570168 /nfs/dbraw/zinc/57/01/68/389570168.db2.gz JMVOPTOWPHVIHD-LLVKDONJSA-N 1 0 297.424 1.000 40 0 CCABRO CC[NH+](CC)C[C@@H]1OC[C@H](NC(=O)c2ccccc2)[C@H]1O ZINC000514289636 390465973 /nfs/dbraw/zinc/46/59/73/390465973.db2.gz XNYUIUJETTYXAN-SOUVJXGZSA-N 1 0 292.379 0.887 40 0 biogenic,in-vitro CCABRO CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(C[NH+](C3CCCC3)C2)C1 ZINC000514290337 390466238 /nfs/dbraw/zinc/46/62/38/390466238.db2.gz XLZSIHGIZSQQAX-LSDHHAIUSA-N 1 0 293.411 0.281 40 0 biogenic,in-vitro CCABRO C[C@H]([NH2+]CCN1CCOCC1)C(=O)NC1CCCCC1 ZINC000020300078 397373988 /nfs/dbraw/zinc/37/39/88/397373988.db2.gz VHZZNIYUPJORSN-ZDUSSCGKSA-N 1 0 283.416 0.746 40 0 CCABRO CC[NH+](CC)C[C@@H](O)Cn1cnc2c1nc[nH]c2=S ZINC000006382464 170196667 /nfs/dbraw/zinc/19/66/67/170196667.db2.gz XJAZSMMQNWCKHE-SECBINFHSA-N 1 0 281.385 0.818 40 0 CCABRO COc1ccc(CNCC[NH2+]C[C@H](C)O)c(OC)c1OC ZINC000022076188 171352064 /nfs/dbraw/zinc/35/20/64/171352064.db2.gz VHWMHVOLUBGUSQ-NSHDSACASA-N 1 0 298.383 0.772 40 0 CCABRO C[NH+]1CCN(CCCNC(=O)COc2ccccc2)CC1 ZINC000022829301 171399922 /nfs/dbraw/zinc/39/99/22/171399922.db2.gz NQDANKIJOCPRDB-UHFFFAOYSA-N 1 0 291.395 0.819 40 0 CCABRO CNc1cc(C)nc([C@@H]2CCC[N@H+](CCO)C2)n1 ZINC000072356904 176375992 /nfs/dbraw/zinc/37/59/92/176375992.db2.gz CAORQVBZCFYTPN-LLVKDONJSA-N 1 0 250.346 0.998 40 0 CCABRO C[NH2+]CC(=O)N1CCC(Cc2ccnn2C)CC1 ZINC000072361462 176377556 /nfs/dbraw/zinc/37/75/56/176377556.db2.gz AIDQXBXJMYRLKG-UHFFFAOYSA-N 1 0 250.346 0.421 40 0 CCABRO Cn1cc(C[N@@H+]2CC[C@H](c3cc(CCO)n[nH]3)C2)cn1 ZINC000072385815 176390515 /nfs/dbraw/zinc/39/05/15/176390515.db2.gz OIJTWBJQEFRPMN-LBPRGKRZSA-N 1 0 275.356 0.668 40 0 CCABRO COCCN1C[C@H]2C[N@@H+](C3CCOCC3)CCN2C1=O ZINC000077266947 177247474 /nfs/dbraw/zinc/24/74/74/177247474.db2.gz XJXYZUXGXSBFJC-CYBMUJFWSA-N 1 0 283.372 0.234 40 0 biogenic,in-vitro CCABRO CCOC(=O)C1=C[C@@H](O[C@H](C)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1 ZINC000077287096 177249571 /nfs/dbraw/zinc/24/95/71/177249571.db2.gz DVWBSYTVGZEABZ-GJQVQUKXSA-N 1 0 298.383 0.895 40 0 in-vitro CCABRO COc1ccc(CNCC[NH2+]C[C@H](C)O)cc1OC ZINC000022074980 262344287 /nfs/dbraw/zinc/34/42/87/262344287.db2.gz VOGXSQSRKXNNHE-NSHDSACASA-N 1 0 268.357 0.764 40 0 CCABRO CN(C(=O)OC(C)(C)C)[C@H]1CCCN(C(=O)C[NH3+])C1 ZINC000079409047 276731008 /nfs/dbraw/zinc/73/10/08/276731008.db2.gz BXYLTEYPEAHUHD-JTQLQIEISA-N 1 0 271.361 0.803 40 0 CCABRO CN1C[C@@H](C(=O)N2CC[N@@H+]3CCCC[C@@H]3C2)CC1=O ZINC000226097510 277191761 /nfs/dbraw/zinc/19/17/61/277191761.db2.gz QPKBBDICFQIPDY-NWDGAFQWSA-N 1 0 265.357 0.161 40 0 CCABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])CC[C@H](S(C)(=O)=O)C1 ZINC000217937788 278445057 /nfs/dbraw/zinc/44/50/57/278445057.db2.gz YFYVKTYBJYNUHV-JOYOIKCWSA-N 1 0 292.401 0.806 40 0 CCABRO Cc1c(I)cnn1CC[NH3+] ZINC000072339226 280239770 /nfs/dbraw/zinc/23/97/70/280239770.db2.gz YTWUFDWYVRDMSM-UHFFFAOYSA-N 1 0 251.071 0.755 40 0 CCABRO CC(C)Nc1ncc(C[NH2+]CCOCCO)cn1 ZINC000062717638 333175818 /nfs/dbraw/zinc/17/58/18/333175818.db2.gz XWTVLWNBJIPIHW-UHFFFAOYSA-N 1 0 254.334 0.395 40 0 CCABRO C[C@H](Nc1ccc2nncn2n1)C(C)(C)C[NH+](C)C ZINC000581707389 336132525 /nfs/dbraw/zinc/13/25/25/336132525.db2.gz TXTMOOGFJHTRQN-JTQLQIEISA-N 1 0 262.361 0.934 40 0 CCABRO C[NH+](C)CCNC(=O)c1c(N)cnn1C1CCCC1 ZINC000685936472 567103311 /nfs/dbraw/zinc/10/33/11/567103311.db2.gz ZQBWBMOTPUSBTE-UHFFFAOYSA-N 1 0 265.361 0.872 40 0 CCABRO Cc1nccn1[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]CC(C)C)[C@@H]1O ZINC000952844992 841564575 /nfs/dbraw/zinc/56/45/75/841564575.db2.gz XSXNSQQSTWYDTJ-XGFWRYKXSA-N 1 0 281.356 0.463 40 0 biogenic,in-vitro CCABRO C[N@H+]1C[C@@H](NC(=O)c2cccnc2)[C@H]2OCCC[C@H]2C1 ZINC000096040659 185069492 /nfs/dbraw/zinc/06/94/92/185069492.db2.gz XVKOLYQAWRFGPB-MJBXVCDLSA-N 1 0 275.352 0.921 40 0 CCABRO CN(C)Cc1nnc2n1CC[N@@H+](Cc1cccnc1)CC2 ZINC000096084955 185092317 /nfs/dbraw/zinc/09/23/17/185092317.db2.gz SXPQXRTVFGFEIR-UHFFFAOYSA-N 1 0 286.383 0.793 40 0 CCABRO Cn1c(=O)cc(C(F)(F)F)nc1N1CC[NH2+]CC1 ZINC000096516792 349619834 /nfs/dbraw/zinc/61/98/34/349619834.db2.gz OXZOPKTYOCPQMS-UHFFFAOYSA-N 1 0 262.235 0.209 40 0 CCABRO CC1(C)[C@@H]2CC[C@@](C(=O)N3CC[NH2+]CC3)(C2)[C@@H]1O ZINC000085385583 179046155 /nfs/dbraw/zinc/04/61/55/179046155.db2.gz YVNWYOLVTQVMRX-JTNHKYCSSA-N 1 0 252.358 0.605 40 0 CCABRO COc1nc(C)c(CC(=O)N(C)CC[NH+](C)C)c(OC)n1 ZINC000019579423 348065937 /nfs/dbraw/zinc/06/59/37/348065937.db2.gz JZKHVQFVMNLXCW-UHFFFAOYSA-N 1 0 296.371 0.365 40 0 CCABRO CNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC(C)C)C(C)(C)C ZINC000034520134 348150568 /nfs/dbraw/zinc/15/05/68/348150568.db2.gz SUFUXERBHBKUOK-VHSXEESVSA-N 1 0 257.378 0.637 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(N)C[NH3+] ZINC000218024955 351953243 /nfs/dbraw/zinc/95/32/43/351953243.db2.gz JIXGMOXYSCHMHC-SRVKXCTJSA-N 1 0 254.355 0.243 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(N)C[NH3+] ZINC000218084443 351954049 /nfs/dbraw/zinc/95/40/49/351954049.db2.gz YCKXHOVRZDNTML-AVGNSLFASA-N 1 0 284.381 0.252 40 0 CCABRO Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C[NH3+])cc1 ZINC000218249294 351956187 /nfs/dbraw/zinc/95/61/87/351956187.db2.gz KHRKXHRBEPVVQH-QJPTWQEYSA-N 1 0 254.355 0.162 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C[NH3+])CO ZINC000218475522 351959245 /nfs/dbraw/zinc/95/92/45/351959245.db2.gz VEZNRSUETMFNOP-FRRDWIJNSA-N 1 0 287.356 0.664 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)C[NH3+] ZINC000218553401 351959832 /nfs/dbraw/zinc/95/98/32/351959832.db2.gz GPUAUKVOCDONPK-TUAOUCFPSA-N 1 0 288.800 0.897 40 0 CCABRO CCS(=O)(=O)N(C)c1ccc(CC(N)=[NH2+])cc1 ZINC000226106437 352019529 /nfs/dbraw/zinc/01/95/29/352019529.db2.gz CUQRQAFUQDOPTJ-UHFFFAOYSA-N 1 0 255.343 0.951 40 0 CCABRO C[N@@H+]1CCO[C@@H]2CN(C(=O)c3ccno3)CC[C@H]2C1 ZINC000247965561 352428054 /nfs/dbraw/zinc/42/80/54/352428054.db2.gz HOWGFDSSVBDTLI-CMPLNLGQSA-N 1 0 265.313 0.467 40 0 CCABRO CN(Cc1ccccn1)C(=O)C[C@@H]1C[NH2+]Cc2ccnn21 ZINC000248089797 352431488 /nfs/dbraw/zinc/43/14/88/352431488.db2.gz FFXAMWQPGFMCJR-CQSZACIVSA-N 1 0 285.351 0.971 40 0 CCABRO C[NH+](C)C[C@@H]1CN(S(=O)(=O)C2CC2)Cc2cncn21 ZINC000248113539 352431654 /nfs/dbraw/zinc/43/16/54/352431654.db2.gz KWQCYOFYFJLHLM-LLVKDONJSA-N 1 0 284.385 0.294 40 0 CCABRO C[NH+](C)C[C@H]1CN(C(=O)Cc2ccccn2)Cc2cncn21 ZINC000248147027 352432659 /nfs/dbraw/zinc/43/26/59/352432659.db2.gz WCZUSPAGOCPGSJ-HNNXBMFYSA-N 1 0 299.378 0.966 40 0 CCABRO C[N@@H+]1C[C@H](CO)CC12CN(C(=O)C1=CCCC1)C2 ZINC000585094002 359246580 /nfs/dbraw/zinc/24/65/80/359246580.db2.gz XUAFHUYQQJTWFR-LLVKDONJSA-N 1 0 250.342 0.622 40 0 CCABRO CN(C)C(=O)[C@]1(C)C[N@H+](CC2(O)CCCC2)CCO1 ZINC000585282512 359259578 /nfs/dbraw/zinc/25/95/78/359259578.db2.gz FLMNMXXDTILJJM-ZDUSSCGKSA-N 1 0 270.373 0.471 40 0 CCABRO CO[C@@]1(COc2cccc(C)c2)CCN(C(=O)C[NH3+])C1 ZINC000585273151 359256166 /nfs/dbraw/zinc/25/61/66/359256166.db2.gz ATLFFIJQIVBODI-HNNXBMFYSA-N 1 0 278.352 0.950 40 0 CCABRO C[N@H+](CCCc1ccccc1)C[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291592 359263391 /nfs/dbraw/zinc/26/33/91/359263391.db2.gz QNNPUERNJWGAIC-OAGGEKHMSA-N 1 0 279.380 0.919 40 0 CCABRO COc1ccccc1C(=O)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257219609 190013583 /nfs/dbraw/zinc/01/35/83/190013583.db2.gz DHKNCULKSFZLDA-ZIAGYGMSSA-N 1 0 290.363 0.976 40 0 CCABRO COc1ncccc1C(=O)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257216045 190013904 /nfs/dbraw/zinc/01/39/04/190013904.db2.gz CSWAOYRSMLSCHO-CHWSQXEVSA-N 1 0 291.351 0.371 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)c2cc3c(s2)CCC3)C[C@H]1O ZINC000257226795 190015796 /nfs/dbraw/zinc/01/57/96/190015796.db2.gz FMFSKTGNYQTEMT-GHMZBOCLSA-N 1 0 280.393 0.984 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)/C=C/c2cccnc2)C1 ZINC000257259118 190021263 /nfs/dbraw/zinc/02/12/63/190021263.db2.gz KWXCIJUXFBCRQP-NFAHFFEMSA-N 1 0 275.352 0.620 40 0 CCABRO O=C(/C=C/c1ccncc1)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257280331 190025734 /nfs/dbraw/zinc/02/57/34/190025734.db2.gz OKKWCZQIAIJGFZ-LRPXVYOUSA-N 1 0 287.363 0.762 40 0 CCABRO CNC(=O)[C@@H]1C[N@H+](C)C[C@@H]1NC(=O)c1cc(F)cc(F)c1 ZINC000257294223 190028611 /nfs/dbraw/zinc/02/86/11/190028611.db2.gz QTCMKSZLVVULAB-NEPJUHHUSA-N 1 0 297.305 0.371 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)c2nccc3ccccc32)C[C@H]1O ZINC000257312156 190031901 /nfs/dbraw/zinc/03/19/01/190031901.db2.gz UMRXREOMPGSVBX-ZIAGYGMSSA-N 1 0 285.347 0.982 40 0 CCABRO C[NH2+]CC(=O)N1CCC[C@H](Cc2cnc(N)cn2)CC1 ZINC000257332846 190035531 /nfs/dbraw/zinc/03/55/31/190035531.db2.gz XYYRMNNFHBILHP-NSHDSACASA-N 1 0 277.372 0.449 40 0 CCABRO COC[C@@H]1Cn2nccc2C[N@@H+]([C@H]2CCOC2)C1 ZINC000107210510 285312778 /nfs/dbraw/zinc/31/27/78/285312778.db2.gz HWRFGNBLUMGMOQ-AAEUAGOBSA-N 1 0 251.330 0.750 40 0 CCABRO CCNc1ncc(C[NH2+]CCN2CCOCC2)cn1 ZINC000062718423 256720638 /nfs/dbraw/zinc/72/06/38/256720638.db2.gz NWGZZMMUBILURL-UHFFFAOYSA-N 1 0 265.361 0.330 40 0 CCABRO CN(C)C(=O)C[N@@H+]1CC[C@H](O)[C@@H]1Cc1ccccc1 ZINC000096200368 256821386 /nfs/dbraw/zinc/82/13/86/256821386.db2.gz MSTZNOJNPHMEEY-KBPBESRZSA-N 1 0 262.353 0.753 40 0 CCABRO COc1ccc2c(c1)O[C@@]1(CCC[NH2+]C1)CNC2=O ZINC000019562909 388792825 /nfs/dbraw/zinc/79/28/25/388792825.db2.gz SKBGRQIOCPBBCR-CQSZACIVSA-N 1 0 262.309 0.940 40 0 CCABRO COC(=O)[C@H]1[C@H]2CCC[N@@H+]2C(C)(C)[C@H]1C(=O)OC ZINC000054969052 388930496 /nfs/dbraw/zinc/93/04/96/388930496.db2.gz QZOLDQZLTJTYLN-KXUCPTDWSA-N 1 0 255.314 0.821 40 0 CCABRO CC(C)(C)OC(=O)N1CC[C@@H](N(C(=O)C[NH3+])C2CC2)C1 ZINC000079391135 388995110 /nfs/dbraw/zinc/99/51/10/388995110.db2.gz SGZRWJQXCPSGFT-LLVKDONJSA-N 1 0 283.372 0.946 40 0 CCABRO C[C@H]([NH3+])C(=O)NC[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079391185 388995530 /nfs/dbraw/zinc/99/55/30/388995530.db2.gz MAWOXSPEWWAKQX-VHSXEESVSA-N 1 0 271.361 0.707 40 0 CCABRO CN(C[C@@H]1CCN(C(=O)C[NH3+])C1)C(=O)OC(C)(C)C ZINC000079409033 388996215 /nfs/dbraw/zinc/99/62/15/388996215.db2.gz JCHFWSDGPZJYIM-JTQLQIEISA-N 1 0 271.361 0.661 40 0 CCABRO CCN(C[C@H]1CCCCN1C(=O)[C@H](C)[NH3+])C(C)=O ZINC000079417636 388996252 /nfs/dbraw/zinc/99/62/52/388996252.db2.gz ARVOQQDAAFJHFV-CMPLNLGQSA-N 1 0 255.362 0.583 40 0 CCABRO CN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)C[NH3+])C1 ZINC000079409008 388996370 /nfs/dbraw/zinc/99/63/70/388996370.db2.gz IZOVLSAQCPIUGA-SECBINFHSA-N 1 0 257.334 0.413 40 0 CCABRO COc1ccc(CN(C(=O)[C@H](C)[NH3+])C(C)C)nn1 ZINC000079435894 388997363 /nfs/dbraw/zinc/99/73/63/388997363.db2.gz XBQUCSQTQILPQS-VIFPVBQESA-N 1 0 252.318 0.569 40 0 CCABRO CS(=O)(=O)N1CCn2cc(C[NH+]3CCCC3)nc2C1 ZINC000096197247 389050182 /nfs/dbraw/zinc/05/01/82/389050182.db2.gz GGMSGKZPKJABII-UHFFFAOYSA-N 1 0 284.385 0.254 40 0 CCABRO CN(C)C(=O)CN1CCC2(C[NH+](C[C@@H]3CCOC3)C2)C1 ZINC000096202642 389051443 /nfs/dbraw/zinc/05/14/43/389051443.db2.gz AWSXNHDQDBDGPX-ZDUSSCGKSA-N 1 0 281.400 0.119 40 0 CCABRO C[C@H]1NC(=O)COC12CC[NH+](Cc1ccccn1)CC2 ZINC000096201478 389051713 /nfs/dbraw/zinc/05/17/13/389051713.db2.gz VKWSRTMYGNEZFM-GFCCVEGCSA-N 1 0 275.352 0.951 40 0 CCABRO O=C(N[C@H]1CCO[C@]2(CC[NH2+]C2)C1)c1ccco1 ZINC000096206935 389052651 /nfs/dbraw/zinc/05/26/51/389052651.db2.gz WOSVGBLASOEXNO-GXFFZTMASA-N 1 0 250.298 0.921 40 0 CCABRO O=C(NCC[C@@]12CCO[C@@H]1CC[NH2+]C2)N1CCCC1 ZINC000096209391 389052996 /nfs/dbraw/zinc/05/29/96/389052996.db2.gz HCQHNMHBQYJHKE-OCCSQVGLSA-N 1 0 267.373 0.951 40 0 CCABRO COCCN1C[C@@H]2C[N@H+](Cc3ccco3)C[C@@H]2C1=O ZINC000096244978 389056148 /nfs/dbraw/zinc/05/61/48/389056148.db2.gz JQNCXTDSQUPQOF-AAEUAGOBSA-N 1 0 264.325 0.816 40 0 CCABRO O=C1C[C@H]2[C@H](CC[N@@H+]2Cc2ccccn2)N1CCO ZINC000096245869 389056351 /nfs/dbraw/zinc/05/63/51/389056351.db2.gz UFOFWZPYYNFKBK-STQMWFEESA-N 1 0 261.325 0.249 40 0 CCABRO CN1c2ccccc2[C@]2(CCN(C(=O)C[NH+](C)C)C2)C1=O ZINC000096244809 389056568 /nfs/dbraw/zinc/05/65/68/389056568.db2.gz LVHWWVXQIVGTII-MRXNPFEDSA-N 1 0 287.363 0.695 40 0 CCABRO OCC[N@@H+]1CC[C@H]2OCCN(Cc3cccnc3)[C@@H]2CC1 ZINC000096249520 389057184 /nfs/dbraw/zinc/05/71/84/389057184.db2.gz YWUUEEZVKKYYHE-HZPDHXFCSA-N 1 0 291.395 0.739 40 0 CCABRO COc1ccc(C2=N[C@]3(CCC[NH2+]C3)NC2=O)cc1 ZINC000096516422 389062716 /nfs/dbraw/zinc/06/27/16/389062716.db2.gz UGCXIOYOCHJHGP-CQSZACIVSA-N 1 0 259.309 0.694 40 0 CCABRO CN(CC(=O)N[C@@H]1CC[NH2+]C1)C(=O)OC(C)(C)C ZINC000096523441 389064029 /nfs/dbraw/zinc/06/40/29/389064029.db2.gz VYOSIZRRDJSFFL-SECBINFHSA-N 1 0 257.334 0.331 40 0 CCABRO O=C1COC2(CC[NH2+]CC2)CN1CC(F)(F)F ZINC000096531546 389065427 /nfs/dbraw/zinc/06/54/27/389065427.db2.gz TWLVMWZUUXVTKR-UHFFFAOYSA-N 1 0 252.236 0.530 40 0 CCABRO O=C(N1CCCO1)[C@]12COC[C@H]1C[N@@H+](C1CCOCC1)C2 ZINC000096110139 389044524 /nfs/dbraw/zinc/04/45/24/389044524.db2.gz HRZUCFONPSDNNJ-IUODEOHRSA-N 1 0 296.367 0.278 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C[NH3+])CO ZINC000218435465 389136257 /nfs/dbraw/zinc/13/62/57/389136257.db2.gz CWZBZKGEOPPSMZ-IJLUTSLNSA-N 1 0 273.329 0.274 40 0 CCABRO [NH3+]C[C@H]1CCN(Cc2ccccc2F)S1(=O)=O ZINC000222536814 389142021 /nfs/dbraw/zinc/14/20/21/389142021.db2.gz ZUQGJXLKXHSFFN-SNVBAGLBSA-N 1 0 258.318 0.689 40 0 CCABRO CCOC(=O)[C@@]1(C[NH3+])[C@H](S(C)(=O)=O)[C@H]1c1ccccc1 ZINC000242547707 389202279 /nfs/dbraw/zinc/20/22/79/389202279.db2.gz KTEVUIMHNZVWHN-YRGRVCCFSA-N 1 0 297.376 0.705 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@H]1[NH3+] ZINC000242688433 389202882 /nfs/dbraw/zinc/20/28/82/389202882.db2.gz VQAXZCGZMYPFEV-WOPDTQHZSA-N 1 0 255.339 0.923 40 0 CCABRO CC[NH+](CC)C[C@@H]1OC[C@H](NC(=O)NC(C)C)[C@H]1O ZINC000514289716 390466617 /nfs/dbraw/zinc/46/66/17/390466617.db2.gz ZFTGNBDZXHBCTL-SDDRHHMPSA-N 1 0 273.377 0.164 40 0 biogenic,in-vitro CCABRO CC(=O)N1CCN(c2cncc(C3CC[NH2+]CC3)n2)CC1 ZINC000072365049 134986469 /nfs/dbraw/zinc/98/64/69/134986469.db2.gz DXBRWIPBQRBVNO-UHFFFAOYSA-N 1 0 289.383 0.612 40 0 CCABRO CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000004763176 170013634 /nfs/dbraw/zinc/01/36/34/170013634.db2.gz YUUGKJGNJNCMLU-ICCXJUOJSA-N 1 0 293.367 0.278 40 0 CCABRO CC(=O)Nc1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1 ZINC000005378500 170091427 /nfs/dbraw/zinc/09/14/27/170091427.db2.gz FVHWDUHZLPSCAE-UHFFFAOYSA-N 1 0 299.396 0.875 40 0 CCABRO COc1ccc(CNC(=O)C(=O)NCCC[NH+](C)C)cc1 ZINC000009913924 170390387 /nfs/dbraw/zinc/39/03/87/170390387.db2.gz XSUIMYVOBLUBCM-UHFFFAOYSA-N 1 0 293.367 0.379 40 0 CCABRO C[N@@H+]1CCC[C@@H](c2cnc(C(=O)N3CCOCC3)cn2)C1 ZINC000072360420 176377075 /nfs/dbraw/zinc/37/70/75/176377075.db2.gz MKZAEKJODRDLSB-GFCCVEGCSA-N 1 0 290.367 0.758 40 0 CCABRO CC(=O)NCCNc1ccc(C[C@H]2CCC[N@@H+](C)C2)nn1 ZINC000072386944 176392691 /nfs/dbraw/zinc/39/26/91/176392691.db2.gz RRVUDRJZUCYYPR-CYBMUJFWSA-N 1 0 291.399 0.909 40 0 CCABRO COC(=O)[C@@H]1C[C@H]([NH3+])CN(C(=O)OC(C)(C)C)C1 ZINC000076697129 177061237 /nfs/dbraw/zinc/06/12/37/177061237.db2.gz BEOGYMDIRWHZBM-BDAKNGLRSA-N 1 0 258.318 0.744 40 0 CCABRO CC[NH2+][C@H]1CCOC2(CCN(C(=O)CO)CC2)C1 ZINC000257274994 276271141 /nfs/dbraw/zinc/27/11/41/276271141.db2.gz NNNRKRYHZUFJAM-NSHDSACASA-N 1 0 256.346 0.128 40 0 CCABRO CCN(C(C)=O)[C@@H]1CCCC[C@H]1NC(=O)[C@H](C)[NH3+] ZINC000079417668 276301861 /nfs/dbraw/zinc/30/18/61/276301861.db2.gz XBWNRCVUZNTKHI-MVWJERBFSA-N 1 0 255.362 0.629 40 0 CCABRO COCCN1[C@@]2(CC[NH2+]C2)c2ccccc2S1(=O)=O ZINC000107492437 277531093 /nfs/dbraw/zinc/53/10/93/277531093.db2.gz HLKDQHNHHLSWNE-CYBMUJFWSA-N 1 0 282.365 0.526 40 0 CCABRO CC(=O)N(C1CC1)[C@H]1CCCC[C@H]1NC(=O)[C@H](C)[NH3+] ZINC000079417812 277968764 /nfs/dbraw/zinc/96/87/64/277968764.db2.gz CNTCBUPSOKVNGM-BIMULSAOSA-N 1 0 267.373 0.772 40 0 CCABRO C[C@@]1(C(=O)NC2Cc3ccccc3C2)C[NH2+]CCO1 ZINC000257291877 279153029 /nfs/dbraw/zinc/15/30/29/279153029.db2.gz QJAHFASWHZUGPA-HNNXBMFYSA-N 1 0 260.337 0.649 40 0 CCABRO CC(C)n1nc2n(c(=O)c1=O)CCC21CC[NH+](C)CC1 ZINC000306128727 280790936 /nfs/dbraw/zinc/79/09/36/280790936.db2.gz HJBOCBLINPVMSE-UHFFFAOYSA-N 1 0 278.356 0.353 40 0 CCABRO CS(=O)(=O)C1C(=O)C(=O)N(CC[NH3+])[C@@H]1c1ccccc1 ZINC000019831451 295478355 /nfs/dbraw/zinc/47/83/55/295478355.db2.gz PVLFOQYGJCBBPV-SNVBAGLBSA-N 1 0 296.348 0.343 40 0 CCABRO COc1ccc(OC)c(N2CC[C@H](C[NH3+])S2(=O)=O)c1 ZINC000260774962 328069011 /nfs/dbraw/zinc/06/90/11/328069011.db2.gz OJEFCLWFURGPSX-SNVBAGLBSA-N 1 0 286.353 0.571 40 0 CCABRO C[NH+](C)CCN1CCO[C@H]2CN(C(=O)c3ccco3)C[C@H]21 ZINC000096054302 185075592 /nfs/dbraw/zinc/07/55/92/185075592.db2.gz PTVDGGOFFSMDSO-OCCSQVGLSA-N 1 0 293.367 0.366 40 0 CCABRO C[NH+](C)CCN1CCO[C@H]2CN(Cc3ccccn3)C[C@H]21 ZINC000096054301 185075935 /nfs/dbraw/zinc/07/59/35/185075935.db2.gz IDNWXTKPEPXQSX-CVEARBPZSA-N 1 0 290.411 0.528 40 0 CCABRO O=C(NCc1ccco1)[C@@H]1COC[C@H]2C[NH2+]C[C@H]21 ZINC000306143724 201845123 /nfs/dbraw/zinc/84/51/23/201845123.db2.gz YKNBAMQUMYSBQG-YUSALJHKSA-N 1 0 250.298 0.378 40 0 CCABRO C[C@@H]1CN(c2ncnc3c2cnn3CC[NH3+])C[C@H](C)O1 ZINC000096524256 136521083 /nfs/dbraw/zinc/52/10/83/136521083.db2.gz KRXBWQANHDQJPZ-AOOOYVTPSA-N 1 0 276.344 0.399 40 0 CCABRO NC(=O)[C@@H](CCCC[NH3+])NC(=O)OCc1ccccc1 ZINC000098088496 185685103 /nfs/dbraw/zinc/68/51/03/185685103.db2.gz YVKFETNYOZKEGT-GFCCVEGCSA-N 1 0 279.340 0.896 40 0 CCABRO CCCC[C@H]([NH3+])C(=O)N[C@@H](CCSC)C(N)=O ZINC000001579630 347957182 /nfs/dbraw/zinc/95/71/82/347957182.db2.gz PFGYKBINIQIUDT-IUCAKERBSA-N 1 0 261.391 0.227 40 0 CCABRO Cc1csc(CCNC(=O)[C@H]2C[NH2+]CCO2)n1 ZINC000019746422 348068629 /nfs/dbraw/zinc/06/86/29/348068629.db2.gz UWJAFEILFMGZBP-SECBINFHSA-N 1 0 255.343 0.099 40 0 CCABRO OCC[NH2+][C@@H]1CCN(Cc2cccc(F)c2)C[C@H]1O ZINC000019293880 348058829 /nfs/dbraw/zinc/05/88/29/348058829.db2.gz MPOKUXWSCUJECE-ZIAGYGMSSA-N 1 0 268.332 0.343 40 0 CCABRO CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]([NH3+])[C@H]1N ZINC000022861176 348083753 /nfs/dbraw/zinc/08/37/53/348083753.db2.gz AIOJNMKYPYMIQY-DHRKEOQWSA-N 1 0 280.324 0.127 40 0 CCABRO O[C@@H](COc1ccccc1)CN1CCC[NH2+]CC1 ZINC000064875951 348705801 /nfs/dbraw/zinc/70/58/01/348705801.db2.gz YLOVPWSKOYCSAW-CYBMUJFWSA-N 1 0 250.342 0.722 40 0 CCABRO COCC(=O)NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[NH+]1CCCC1 ZINC000067870737 348788677 /nfs/dbraw/zinc/78/86/77/348788677.db2.gz OWTUSPKSCZXGFP-SOUVJXGZSA-N 1 0 295.427 0.555 40 0 biogenic,in-vitro CCABRO CN(C)Cc1cc(CC2([NH2+]C3CCOCC3)COC2)no1 ZINC000067897816 348789796 /nfs/dbraw/zinc/78/97/96/348789796.db2.gz YFOFVVIEXVCXSD-UHFFFAOYSA-N 1 0 295.383 0.816 40 0 biogenic,in-vitro CCABRO CCOC(=O)N1CCN(C(=O)[C@@H]2CCC[N@H+](C)C2)CC1 ZINC000082313984 349298581 /nfs/dbraw/zinc/29/85/81/349298581.db2.gz BNKVJVFYTKJSPO-GFCCVEGCSA-N 1 0 283.372 0.629 40 0 CCABRO CCOC(=O)[C@@]1(C[NH3+])CC[C@H](S(=O)(=O)CC)C1 ZINC000217946292 351952489 /nfs/dbraw/zinc/95/24/89/351952489.db2.gz XLAKIGYDWBDAQQ-ONGXEEELSA-N 1 0 263.359 0.482 40 0 CCABRO CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1([NH3+])CO ZINC000218421996 351958366 /nfs/dbraw/zinc/95/83/66/351958366.db2.gz MCLNCOFIIYRDIX-VWYCJHECSA-N 1 0 275.757 0.540 40 0 CCABRO CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1([NH3+])CO ZINC000218492297 351958829 /nfs/dbraw/zinc/95/88/29/351958829.db2.gz YCFCQWGIZJQVDB-VWYCJHECSA-N 1 0 259.302 0.026 40 0 CCABRO [NH3+]C[C@H]1CCN(c2ccc3c(c2)OCCO3)S1(=O)=O ZINC000222543789 351983238 /nfs/dbraw/zinc/98/32/38/351983238.db2.gz BZDGSUXAVWXQLC-SNVBAGLBSA-N 1 0 284.337 0.325 40 0 CCABRO O=C(NCC(F)F)[C@@H]1CN(c2ccc(F)cc2)CC[NH2+]1 ZINC000257212214 352552215 /nfs/dbraw/zinc/55/22/15/352552215.db2.gz CCJVCXWVUNXEQZ-NSHDSACASA-N 1 0 287.285 0.985 40 0 CCABRO c1cnc(N2CC[C@@H]3[C@@H]2CC[N@H+]3[C@@H]2CCOC2)nc1 ZINC000306142283 354173094 /nfs/dbraw/zinc/17/30/94/354173094.db2.gz WVLJIJSCPTYVOE-UPJWGTAASA-N 1 0 260.341 0.919 40 0 CCABRO COC[C@@H]1C[N@H+](C)C2(CN(c3ncc(F)cn3)C2)C1 ZINC000585093908 359246392 /nfs/dbraw/zinc/24/63/92/359246392.db2.gz OWOHIBPOPTYWLQ-JTQLQIEISA-N 1 0 266.320 0.773 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)c2ccc3[nH]cnc3c2)C[C@H]1O ZINC000585182253 359254921 /nfs/dbraw/zinc/25/49/21/359254921.db2.gz UWRBLLVPTUXEBT-CHWSQXEVSA-N 1 0 274.324 0.310 40 0 CCABRO CNC(=O)[C@]1(C)CN(C(=O)C[NH+]2CCC(C)CC2)CCO1 ZINC000257296844 283462550 /nfs/dbraw/zinc/46/25/50/283462550.db2.gz REOZDZAMASYNKO-HNNXBMFYSA-N 1 0 297.399 0.082 40 0 CCABRO C[C@@H](O)C[N@H+](C)C1CCN(S(=O)(=O)C2CC2)CC1 ZINC000331364052 203768543 /nfs/dbraw/zinc/76/85/43/203768543.db2.gz AYKQPZMWADPSHB-SNVBAGLBSA-N 1 0 276.402 0.256 40 0 CCABRO Cc1ccsc1C(=O)N1CC[N@@H+](C)C[C@@H](C(N)=O)C1 ZINC000257206392 190011545 /nfs/dbraw/zinc/01/15/45/190011545.db2.gz 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ZINC000257304878 190030379 /nfs/dbraw/zinc/03/03/79/190030379.db2.gz SNMPTBUATAHVCL-LLVKDONJSA-N 1 0 289.383 0.773 40 0 CCABRO C[NH2+][C@@H]1CO[C@@H]2CCN(C(=O)CC3CC3)C[C@@H]2C[C@@]1(C)O ZINC000257313196 190032231 /nfs/dbraw/zinc/03/22/31/190032231.db2.gz URJFDNMMZZIGAE-DSJMHWKBSA-N 1 0 296.411 0.763 40 0 CCABRO CC(=O)N(C[C@@H]1CCCN(C(=O)C[NH3+])C1)C1CC1 ZINC000079417455 388996350 /nfs/dbraw/zinc/99/63/50/388996350.db2.gz YYUCNDPUINLPKL-LLVKDONJSA-N 1 0 253.346 0.195 40 0 CCABRO CC(=O)N(C)C1CCN(C(=O)[C@@H]([NH3+])C(C)C)CC1 ZINC000079417895 388996376 /nfs/dbraw/zinc/99/63/76/388996376.db2.gz PJLPMQUFWGBEQF-LBPRGKRZSA-N 1 0 255.362 0.439 40 0 CCABRO c1csc(C[NH2+]C[C@@H]2Cn3nncc3CO2)n1 ZINC000096199121 389050801 /nfs/dbraw/zinc/05/08/01/389050801.db2.gz KZGJHGMONYSVOG-SECBINFHSA-N 1 0 251.315 0.423 40 0 CCABRO O=C(C[C@@H]1COC2(C1)CC[NH2+]CC2)N1CCOCC1 ZINC000096157302 389045945 /nfs/dbraw/zinc/04/59/45/389045945.db2.gz FOPDVZPGGRKKBY-LBPRGKRZSA-N 1 0 268.357 0.394 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C[NH3+])CO ZINC000218023955 389135732 /nfs/dbraw/zinc/13/57/32/389135732.db2.gz ZFBNGVXDRRNQFY-JHJVBQTASA-N 1 0 269.366 0.525 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(N)C[NH3+] ZINC000242728183 389202615 /nfs/dbraw/zinc/20/26/15/389202615.db2.gz YWTDIBYTBKXINR-QJPTWQEYSA-N 1 0 272.345 0.382 40 0 CCABRO COc1cccc(C[NH2+]C[C@@]2(CO)C[C@@H](O)[C@@H](O)C2)c1 ZINC000107430803 533513891 /nfs/dbraw/zinc/51/38/91/533513891.db2.gz SACKGZFEVFCTRT-QDMKHBRRSA-N 1 0 281.352 0.279 40 0 biogenic,in-vitro CCABRO CCOC(=O)C[C@@H]1C[C@](C[NH3+])(C(=O)OCC)CO1 ZINC000005158881 170072373 /nfs/dbraw/zinc/07/23/73/170072373.db2.gz LTRDAJATASWHPT-BXKDBHETSA-N 1 0 259.302 0.237 40 0 CCABRO CCS(=O)(=O)Nc1ccc(C(=O)NCC[NH+](C)C)cc1 ZINC000010111680 170397651 /nfs/dbraw/zinc/39/76/51/170397651.db2.gz HGLOPBWUCWYCLW-UHFFFAOYSA-N 1 0 299.396 0.740 40 0 CCABRO CCOc1ccc(CNCC[NH2+]CCO)cc1OC ZINC000022075999 171352050 /nfs/dbraw/zinc/35/20/50/171352050.db2.gz RCCGFXYCCWFPAB-UHFFFAOYSA-N 1 0 268.357 0.765 40 0 CCABRO O=C(N[C@@H]1C[NH2+][C@@H](CO)C1)OCc1ccccc1 ZINC000039952210 174177251 /nfs/dbraw/zinc/17/72/51/174177251.db2.gz NILUSIZGSVKKLJ-NWDGAFQWSA-N 1 0 250.298 0.636 40 0 CCABRO CCN(CC)C(=O)c1cn(C2CC[NH2+]CC2)nn1 ZINC000071215240 176086235 /nfs/dbraw/zinc/08/62/35/176086235.db2.gz YWZUDYDTPATYKR-UHFFFAOYSA-N 1 0 251.334 0.685 40 0 CCABRO CNc1cc(C)nc([C@H]2CCC[N@H+](CCO)C2)n1 ZINC000072356905 176376300 /nfs/dbraw/zinc/37/63/00/176376300.db2.gz CAORQVBZCFYTPN-NSHDSACASA-N 1 0 250.346 0.998 40 0 CCABRO NC(=O)CCc1cccc([C@@H]2CCC[N@@H+]2CCO)n1 ZINC000072360439 176376888 /nfs/dbraw/zinc/37/68/88/176376888.db2.gz UZCZSTUUZVBELD-ZDUSSCGKSA-N 1 0 263.341 0.629 40 0 CCABRO CCn1cc(N)c(C(=O)NCCC[NH+](CC)CC)n1 ZINC000087874729 544503995 /nfs/dbraw/zinc/50/39/95/544503995.db2.gz PJXSXZPRRBEVST-UHFFFAOYSA-N 1 0 267.377 0.947 40 0 CCABRO O[C@@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5 ZINC000021992900 275052751 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ZINC000195759194 581832777 /nfs/dbraw/zinc/83/27/77/581832777.db2.gz NNXCJKCAOVVSJZ-UHFFFAOYSA-N 1 0 270.452 0.967 40 0 CCABRO O[C@@H]1[C@@H](n2cccn2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]C1CCC1 ZINC000952844696 841565614 /nfs/dbraw/zinc/56/56/14/841565614.db2.gz GJRJRGXNYPPBTD-NJMOYASZSA-N 1 0 265.313 0.051 40 0 biogenic,in-vitro CCABRO Cc1nnc([C@@]23CCO[C@@H]2CCN(C(=O)C[NH+](C)C)C3)o1 ZINC000097953371 230388192 /nfs/dbraw/zinc/38/81/92/230388192.db2.gz BJKGVNDKZVDIBM-BXUZGUMPSA-N 1 0 294.355 0.199 40 0 CCABRO C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)NCC[NH+](C)C ZINC000170387642 230395094 /nfs/dbraw/zinc/39/50/94/230395094.db2.gz UWDCWEATAUTYKN-MNOVXSKESA-N 1 0 255.362 0.359 40 0 CCABRO CC(C)[C@@H]([NH3+])c1nnc(CCN2CCOCC2)[nH]1 ZINC000095534749 185005923 /nfs/dbraw/zinc/00/59/23/185005923.db2.gz ONQIPEPULBSAOU-LLVKDONJSA-N 1 0 253.350 0.335 40 0 CCABRO COCC[N@@H+]1CC[C@]12CCN(C(=O)c1nccn1C)C2 ZINC000096075967 185089371 /nfs/dbraw/zinc/08/93/71/185089371.db2.gz VEOYDHOTZJJSCP-AWEZNQCLSA-N 1 0 278.356 0.357 40 0 CCABRO CCS(=O)(=O)N1C[C@H]2C[N@H+](Cc3ccncc3)C[C@H]2C1 ZINC000096080796 185090941 /nfs/dbraw/zinc/09/09/41/185090941.db2.gz OBSSKCVEWWRLFB-OKILXGFUSA-N 1 0 295.408 0.795 40 0 CCABRO CCOc1cc(COC[C@@H](O)C[NH3+])ccc1OC ZINC000095096228 349590032 /nfs/dbraw/zinc/59/00/32/349590032.db2.gz MVAOACNVKUKIJD-NSHDSACASA-N 1 0 255.314 0.930 40 0 CCABRO OCC[N@@H+]1CCO[C@@H]2[C@@H](COc3ncccn3)CC[C@H]21 ZINC000096250109 349619240 /nfs/dbraw/zinc/61/92/40/349619240.db2.gz IFKVWHPOBKNRLY-JHJVBQTASA-N 1 0 279.340 0.327 40 0 CCABRO CCn1ncc(N2CCC([NH3+])CC2)c(Cl)c1=O ZINC000096516190 136521031 /nfs/dbraw/zinc/52/10/31/136521031.db2.gz MOWDGLLJTCUSOZ-UHFFFAOYSA-N 1 0 256.737 0.844 40 0 CCABRO CN1C(=O)CC(C(=O)O[C@H]2C[NH+]3CCC2CC3)CC1=O ZINC000001669004 347959452 /nfs/dbraw/zinc/95/94/52/347959452.db2.gz GFRDYTOOPXKFLG-NSHDSACASA-N 1 0 280.324 0.019 40 0 CCABRO CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@H]3[C@@H](C[NH3+])O[C@H]2O1 ZINC000003851459 347986569 /nfs/dbraw/zinc/98/65/69/347986569.db2.gz 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LMXDRFVCXXCWSB-LBPRGKRZSA-N 1 0 289.383 0.645 40 0 CCABRO CCOC(=O)N1CCN(C(=O)[C@H]2CCC[N@H+](C)C2)CC1 ZINC000082313986 349298657 /nfs/dbraw/zinc/29/86/57/349298657.db2.gz BNKVJVFYTKJSPO-LBPRGKRZSA-N 1 0 283.372 0.629 40 0 CCABRO O=C(NC[C@H]1C[NH2+]C[C@@H]1O)OCc1ccccc1 ZINC000138175058 350440121 /nfs/dbraw/zinc/44/01/21/350440121.db2.gz GMRSODJBNMSXGR-NEPJUHHUSA-N 1 0 250.298 0.493 40 0 CCABRO O=C1C[C@@H]2[C@@H](CC[N@@H+]2Cc2ccccn2)N1CCO ZINC000107251692 186165052 /nfs/dbraw/zinc/16/50/52/186165052.db2.gz UFOFWZPYYNFKBK-CHWSQXEVSA-N 1 0 261.325 0.249 40 0 CCABRO Cn1cc(CN2CCO[C@H]3[C@H]2CC[C@H]3CO)cn1 ZINC000107803738 186191624 /nfs/dbraw/zinc/19/16/24/186191624.db2.gz FYSBOQUOJXQKJR-YNEHKIRRSA-N 1 0 251.330 0.392 40 0 CCABRO COCCN1CCO[C@H]2CC[N@H+](Cc3cnn(C)c3)C[C@@H]21 ZINC000108532659 186222359 /nfs/dbraw/zinc/22/23/59/186222359.db2.gz IDQXHPYMYTXQTF-GJZGRUSLSA-N 1 0 294.399 0.342 40 0 CCABRO Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2([NH3+])CO)cc1 ZINC000218387558 351958377 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COCC[C@H]1CO[C@H]2C[N@H+](CC(=O)N3CCCC3)C[C@@H]12 ZINC000306136432 354172731 /nfs/dbraw/zinc/17/27/31/354172731.db2.gz PTBMNIHTJIQWLN-IHRRRGAJSA-N 1 0 282.384 0.592 40 0 CCABRO COCC(=O)N1CC2(C1)C[C@H](COCC1CC1)CC[N@@H+]2C ZINC000306128122 354172899 /nfs/dbraw/zinc/17/28/99/354172899.db2.gz GQPUQOBXFYKACV-CQSZACIVSA-N 1 0 296.411 0.982 40 0 CCABRO Cc1ccc(C[N@@H+]2CCC[C@](O)(CCC(N)=O)C2)cn1 ZINC000585277836 359259252 /nfs/dbraw/zinc/25/92/52/359259252.db2.gz YJXGCCIWFJDPEN-HNNXBMFYSA-N 1 0 277.368 0.982 40 0 CCABRO COC[C@@]1(CC(N)=O)CCC[N@@H+]1Cc1c[nH]nc1C ZINC000585277851 359259801 /nfs/dbraw/zinc/25/98/01/359259801.db2.gz YKIOCRHUIVBRTI-ZDUSSCGKSA-N 1 0 266.345 0.575 40 0 CCABRO NC(=O)CC[N@@H+]1CCC[C@](O)(COc2cccc(F)c2)C1 ZINC000585269555 359256378 /nfs/dbraw/zinc/25/63/78/359256378.db2.gz YQJJDPSJZLACPZ-OAHLLOKOSA-N 1 0 296.342 0.907 40 0 CCABRO NC(=[NH2+])[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000203550935 189684381 /nfs/dbraw/zinc/68/43/81/189684381.db2.gz MLZRRAQFOLZMFE-JTQLQIEISA-N 1 0 271.317 0.915 40 0 CCABRO CN(C)S(=O)(=O)c1ccc(OCC(N)=[NH2+])cc1 ZINC000226104913 189769594 /nfs/dbraw/zinc/76/95/94/189769594.db2.gz LASCTXRVXFYOMX-UHFFFAOYSA-N 1 0 257.315 0.252 40 0 CCABRO Cc1cc(NC(=O)NC[C@H]2C[NH2+]CCCO2)ccn1 ZINC000333222087 205129837 /nfs/dbraw/zinc/12/98/37/205129837.db2.gz WUVPXMCNJCCRRJ-GFCCVEGCSA-N 1 0 264.329 0.312 40 0 CCABRO CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1C[NH2+]CC2 ZINC000257197500 190009956 /nfs/dbraw/zinc/00/99/56/190009956.db2.gz BHPSOJABWXJVEJ-LBPRGKRZSA-N 1 0 275.356 0.847 40 0 CCABRO Cc1noc(C)c1CCC(=O)N1C[C@@H](O)[C@H]([NH+](C)C)C1 ZINC000257221424 190014453 /nfs/dbraw/zinc/01/44/53/190014453.db2.gz DOYWIZZHIAQLIP-CHWSQXEVSA-N 1 0 281.356 0.357 40 0 CCABRO CCCc1cc(C(=O)N2CC[C@@](O)(C[NH+](C)C)C2)no1 ZINC000257266701 190023367 /nfs/dbraw/zinc/02/33/67/190023367.db2.gz MECNDHHUSORXIC-CQSZACIVSA-N 1 0 281.356 0.766 40 0 CCABRO CNC(=O)[C@@H]1CN(C(=O)c2ncccc2C)CC[N@H+](C)C1 ZINC000257258550 190021645 /nfs/dbraw/zinc/02/16/45/190021645.db2.gz KUMCUMUGJHEZDW-LBPRGKRZSA-N 1 0 290.367 0.140 40 0 CCABRO Cn1cccc1C(=O)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000257283746 190026483 /nfs/dbraw/zinc/02/64/83/190026483.db2.gz OZSKXFPNCIFFFC-OAHLLOKOSA-N 1 0 277.368 0.698 40 0 CCABRO Cc1ccc(S(=O)(=O)N2CC[C@](O)(C[NH+](C)C)C2)cc1 ZINC000257275059 190024523 /nfs/dbraw/zinc/02/45/23/190024523.db2.gz NNTJAOHFCGUAEE-AWEZNQCLSA-N 1 0 298.408 0.682 40 0 CCABRO O=C(Cc1ccsc1)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257293768 190028526 /nfs/dbraw/zinc/02/85/26/190028526.db2.gz QRDCQYKLAROUES-CHWSQXEVSA-N 1 0 280.393 0.958 40 0 CCABRO O=S(=O)(c1cn[nH]c1)N1C[C@@H]2CCCC[NH2+][C@@H]2C1 ZINC000257331362 190035513 /nfs/dbraw/zinc/03/55/13/190035513.db2.gz XSNYHGMLMAVRAY-GXSJLCMTSA-N 1 0 270.358 0.172 40 0 CCABRO O=C1NC2(CC[NH2+]CC2)Nc2cc3c(cc21)OCO3 ZINC000072221247 284872186 /nfs/dbraw/zinc/87/21/86/284872186.db2.gz JGAHGMUICFDMNS-UHFFFAOYSA-N 1 0 261.281 0.650 40 0 CCABRO CS(=O)(=O)N1C[C@H]2C[N@H+](Cc3ccccn3)C[C@H]2C1 ZINC000096161646 256813542 /nfs/dbraw/zinc/81/35/42/256813542.db2.gz CTNGMLNCMFQESP-TXEJJXNPSA-N 1 0 281.381 0.405 40 0 CCABRO [NH3+]CCCCCCNC(=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000040167848 388851119 /nfs/dbraw/zinc/85/11/19/388851119.db2.gz YFEAZEQQINEFDF-SNVBAGLBSA-N 1 0 293.458 0.157 40 0 CCABRO [NH3+]C[C@@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1 ZINC000072187407 388960052 /nfs/dbraw/zinc/96/00/52/388960052.db2.gz DEXXSYVEWAYIGZ-GFCCVEGCSA-N 1 0 291.307 0.334 40 0 CCABRO C[NH2+]Cc1ccc(N2CCN(C(C)=O)CC2)nc1C ZINC000072224789 388960955 /nfs/dbraw/zinc/96/09/55/388960955.db2.gz VEJYYJBNQWEGFJ-UHFFFAOYSA-N 1 0 262.357 0.778 40 0 CCABRO CC(C)(C)OC(=O)N(C1CC1)[C@H]1CCN(C(=O)C[NH3+])C1 ZINC000079409345 388996360 /nfs/dbraw/zinc/99/63/60/388996360.db2.gz XDSBMRSBRRFXDF-NSHDSACASA-N 1 0 283.372 0.946 40 0 CCABRO C[C@H]([NH3+])C(=O)NCc1ccnc(Br)c1 ZINC000079421625 388997153 /nfs/dbraw/zinc/99/71/53/388997153.db2.gz NQQBZNAMHVAJCA-LURJTMIESA-N 1 0 258.119 0.808 40 0 CCABRO CCS(=O)(=O)NC[C@@H]1CCC[C@]2(CC[N@H+](C)C2)O1 ZINC000096207375 389052665 /nfs/dbraw/zinc/05/26/65/389052665.db2.gz MWOPEVRILLJJRJ-NWDGAFQWSA-N 1 0 276.402 0.569 40 0 CCABRO COCCNC(=O)[C@]12COC[C@H]1C[N@H+](CC1CC1)C2 ZINC000096208600 389052980 /nfs/dbraw/zinc/05/29/80/389052980.db2.gz ABJNVRUFNIELMX-TZMCWYRMSA-N 1 0 268.357 0.107 40 0 CCABRO O=C(NC1CCCC1)C1=NO[C@]2(C1)CCC[NH2+]C2 ZINC000096268879 389058371 /nfs/dbraw/zinc/05/83/71/389058371.db2.gz ICJRHFWOZPZBLA-ZDUSSCGKSA-N 1 0 251.330 0.944 40 0 CCABRO CC(=O)N(C)[C@H]1CC[C@H](NC(=O)[C@@H]([NH3+])C(C)C)CC1 ZINC000100177673 389070887 /nfs/dbraw/zinc/07/08/87/389070887.db2.gz OBIQGWBEVSUZAO-XQQFMLRXSA-N 1 0 269.389 0.875 40 0 CCABRO COC[C@]1(C[NH3+])[C@@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O ZINC000218492103 389136276 /nfs/dbraw/zinc/13/62/76/389136276.db2.gz XGVRTCXARCJYJY-RWMBFGLXSA-N 1 0 287.356 0.928 40 0 CCABRO COC[C@@]1(C[NH3+])[C@H](S(C)(=O)=O)[C@H]1c1ccc(F)cc1 ZINC000242718231 389202688 /nfs/dbraw/zinc/20/26/88/389202688.db2.gz XGVRTCXARCJYJY-JHJVBQTASA-N 1 0 287.356 0.928 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(N)C[NH3+] ZINC000252514109 389264767 /nfs/dbraw/zinc/26/47/67/389264767.db2.gz BHCRJYAUOWTJIT-IJLUTSLNSA-N 1 0 272.345 0.382 40 0 CCABRO C[NH+](C)CCN1C(=O)[C@@]2(C)[C@@H]3CC[C@@H](O3)[C@@]2(C)C1=O ZINC000004744443 170010355 /nfs/dbraw/zinc/01/03/55/170010355.db2.gz VCTWBJRNMQSDPF-DHPDLVEQSA-N 1 0 266.341 0.491 40 0 CCABRO CC(=O)N(C[C@H](O)CNC(N)=[NH2+])c1ccc(C)cc1C ZINC000005538461 170110244 /nfs/dbraw/zinc/11/02/44/170110244.db2.gz WHRPNMDNHCDPRH-GFCCVEGCSA-N 1 0 278.356 0.500 40 0 CCABRO C[C@H]1CCC[C@@H]1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000022823084 171399817 /nfs/dbraw/zinc/39/98/17/171399817.db2.gz IPEVRAKFVVFBAI-MJBXVCDLSA-N 1 0 256.390 0.800 40 0 CCABRO Cc1cccc2c(O)c(C(=O)NCCC[NH3+])cnc12 ZINC000035288697 172105922 /nfs/dbraw/zinc/10/59/22/172105922.db2.gz IEVQPHYEPWWFJY-UHFFFAOYSA-N 1 0 259.309 0.915 40 0 CCABRO C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CC[NH2+]CC1 ZINC000038580756 174147811 /nfs/dbraw/zinc/14/78/11/174147811.db2.gz UPVXCRJPOABYLO-GFCCVEGCSA-N 1 0 291.351 0.733 40 0 CCABRO CNC(=O)CCc1cccc([C@@H]2CCC[N@H+](CCO)C2)n1 ZINC000072360441 176376715 /nfs/dbraw/zinc/37/67/15/176376715.db2.gz VNYNKTBNDIGRJV-CYBMUJFWSA-N 1 0 291.395 0.932 40 0 CCABRO CN(C)c1cc(CC2CC[NH+](CC(N)=O)CC2)ncn1 ZINC000072363755 176378433 /nfs/dbraw/zinc/37/84/33/176378433.db2.gz CAMQURDIXVRVCL-UHFFFAOYSA-N 1 0 277.372 0.282 40 0 CCABRO Cn1cc(C[N@@H+]2CCC[C@H]2CCNS(C)(=O)=O)cn1 ZINC000072367999 176382765 /nfs/dbraw/zinc/38/27/65/176382765.db2.gz FAUUTJQLKVLIPC-LBPRGKRZSA-N 1 0 286.401 0.324 40 0 CCABRO Cc1nc(Nc2ccccn2)cc(C2CN(C(=O)C[NH3+])C2)n1 ZINC000072382997 176388019 /nfs/dbraw/zinc/38/80/19/176388019.db2.gz GRRNXBODHYPGHR-UHFFFAOYSA-N 1 0 298.350 0.808 40 0 CCABRO COC(=O)[C@H]1C[C@H]([NH3+])CN(C(=O)OC(C)(C)C)C1 ZINC000076697132 177061228 /nfs/dbraw/zinc/06/12/28/177061228.db2.gz BEOGYMDIRWHZBM-IUCAKERBSA-N 1 0 258.318 0.744 40 0 CCABRO C[NH+](C)[C@@H]1CO[C@H](CNC(=O)c2ccccc2)[C@H]1O ZINC000077264271 177246746 /nfs/dbraw/zinc/24/67/46/177246746.db2.gz TUUQMOMKXFMWMB-UPJWGTAASA-N 1 0 264.325 0.106 40 0 biogenic,in-vitro CCABRO CC(C)NC(=O)NC[C@H]1OC[C@@H]([NH2+]CC(C)(C)C)[C@@H]1O ZINC000077264864 177246793 /nfs/dbraw/zinc/24/67/93/177246793.db2.gz DBORYZNCTWQGJB-UTUOFQBUSA-N 1 0 287.404 0.458 40 0 biogenic,in-vitro CCABRO CC(=O)N(C1CC1)[C@@H]1CCCC[C@@H]1NC(=O)[C@H](C)[NH3+] ZINC000079417819 177485694 /nfs/dbraw/zinc/48/56/94/177485694.db2.gz CNTCBUPSOKVNGM-TVYUQYBPSA-N 1 0 267.373 0.772 40 0 CCABRO CC(C)(C)OC(=O)NC1CCC(NC(=O)C[NH3+])CC1 ZINC000083318333 260189430 /nfs/dbraw/zinc/18/94/30/260189430.db2.gz OJSHJRFALFBYCL-UHFFFAOYSA-N 1 0 271.361 0.897 40 0 CCABRO CN(C)C(=O)c1ccc2c(c1)C1(CC[NH2+]CC1)C(=O)N2 ZINC000104796392 276760880 /nfs/dbraw/zinc/76/08/80/276760880.db2.gz CHRUCZDXLDMVKQ-UHFFFAOYSA-N 1 0 273.336 0.962 40 0 CCABRO COCC[N@@H+]1CC[C@H]2C[C@@H](C(=O)N3CCCCO3)O[C@@H]2C1 ZINC000096043124 277227399 /nfs/dbraw/zinc/22/73/99/277227399.db2.gz WCVGSEHQKNANOW-MELADBBJSA-N 1 0 298.383 0.666 40 0 CCABRO OCCOCC[NH2+]Cc1cnc(N2CCCC2)nc1 ZINC000062717816 333176137 /nfs/dbraw/zinc/17/61/37/333176137.db2.gz AJUMJEHWEKKSMW-UHFFFAOYSA-N 1 0 266.345 0.175 40 0 CCABRO C(CN1CCOCC1)CN1CC[NH2+][C@@H]2CCC[C@@H]21 ZINC000225715278 333182205 /nfs/dbraw/zinc/18/22/05/333182205.db2.gz ORVCYWITVZBLMC-KGLIPLIRSA-N 1 0 253.390 0.535 40 0 CCABRO C[NH+](C)[C@H]1CN(C(=O)CC2(O)CCCCC2)C[C@@H]1O ZINC000577304391 335337398 /nfs/dbraw/zinc/33/73/98/335337398.db2.gz JNKRQJSUVGBCCD-RYUDHWBXSA-N 1 0 270.373 0.205 40 0 CCABRO O=C(N[C@H]1C[NH2+]C[C@@H]1CO)OCc1ccccc1 ZINC000199784890 567049300 /nfs/dbraw/zinc/04/93/00/567049300.db2.gz SXLRAXWZYSBSDY-NEPJUHHUSA-N 1 0 250.298 0.493 40 0 CCABRO CCS(=O)(=O)N1C[C@H]2C[N@H+](Cc3cccnc3)C[C@H]2C1 ZINC000096053773 185073893 /nfs/dbraw/zinc/07/38/93/185073893.db2.gz LRTZUDFKSIWYMG-OKILXGFUSA-N 1 0 295.408 0.795 40 0 CCABRO O=C(NC[C@H]1CC[C@@]2(C[NH2+]CCOC2)O1)c1cccnc1 ZINC000096052390 185074258 /nfs/dbraw/zinc/07/42/58/185074258.db2.gz SGLRJNAUPFIAPZ-HIFRSBDPSA-N 1 0 291.351 0.349 40 0 CCABRO COC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]C3CC3)C2=O)cc1 ZINC000102405680 349678063 /nfs/dbraw/zinc/67/80/63/349678063.db2.gz CQUQISMAJIIXNI-LBPRGKRZSA-N 1 0 288.303 0.857 40 0 CCABRO CC[NH+](CC)C[C@H](O)Cn1cnc2c1ncnc2N ZINC000001704405 347960911 /nfs/dbraw/zinc/96/09/11/347960911.db2.gz JDJNGJIBMIIURG-VIFPVBQESA-N 1 0 264.333 0.111 40 0 CCABRO COc1ccc([C@@H](CO)CC(=O)NCC[NH+](C)C)cc1 ZINC000002033624 347964712 /nfs/dbraw/zinc/96/47/12/347964712.db2.gz DBWBJYRIRDZYAD-CYBMUJFWSA-N 1 0 280.368 0.839 40 0 CCABRO COCC[NH2+][C@@H]1CCN(Cc2cccc(F)c2)C[C@H]1O ZINC000036739946 348169285 /nfs/dbraw/zinc/16/92/85/348169285.db2.gz AJQVFCJDHYAUEP-HUUCEWRRSA-N 1 0 282.359 0.997 40 0 CCABRO COCC[NH2+][C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1O ZINC000036739944 348169365 /nfs/dbraw/zinc/16/93/65/348169365.db2.gz AQNYOCFRFFPJNY-HUUCEWRRSA-N 1 0 282.359 0.997 40 0 CCABRO O[C@@H]1C[C@@](C[NH2+]CC2CC2)(COc2cccnc2)C[C@@H]1O ZINC000107430330 186174566 /nfs/dbraw/zinc/17/45/66/186174566.db2.gz QQYHRRULOXIXBH-MUJYYYPQSA-N 1 0 292.379 0.962 40 0 biogenic,in-vitro CCABRO CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1([NH3+])CO ZINC000218086790 351953961 /nfs/dbraw/zinc/95/39/61/351953961.db2.gz FOMFHAUXNVGRLJ-AVGNSLFASA-N 1 0 285.365 0.286 40 0 CCABRO Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C[NH3+])cc1 ZINC000218249170 351956175 /nfs/dbraw/zinc/95/61/75/351956175.db2.gz KHRKXHRBEPVVQH-SDDRHHMPSA-N 1 0 254.355 0.162 40 0 CCABRO CS(=O)(=O)N1C[C@H]2C[NH+](Cc3ccccn3)C[C@@H]2C1 ZINC000247495105 352418289 /nfs/dbraw/zinc/41/82/89/352418289.db2.gz CTNGMLNCMFQESP-VXGBXAGGSA-N 1 0 281.381 0.405 40 0 CCABRO C[N@@H+]1C[C@H]2OC[C@H](CNS(=O)(=O)c3ccccc3)[C@H]2C1 ZINC000306140195 354172885 /nfs/dbraw/zinc/17/28/85/354172885.db2.gz UMOFSASTUIDEIM-IACUBPJLSA-N 1 0 296.392 0.542 40 0 CCABRO OCCNc1nc(NC[C@@H]2CCCO2)cc(C2CC2)[nH+]1 ZINC000329070664 354252113 /nfs/dbraw/zinc/25/21/13/354252113.db2.gz ZJIGRKSBWJZIGD-NSHDSACASA-N 1 0 278.356 0.193 40 0 CCABRO CC(C)Nc1cc(C2CC2)[nH+]c(N[C@@H](C)CO)n1 ZINC000328998682 202146324 /nfs/dbraw/zinc/14/63/24/202146324.db2.gz JULAEPOSSXVGDI-VIFPVBQESA-N 1 0 250.346 0.811 40 0 CCABRO C[C@H](CO)Nc1nc(NCc2cccnc2)cc(C2CC2)[nH+]1 ZINC000329025629 202157139 /nfs/dbraw/zinc/15/71/39/202157139.db2.gz PGTQUHXPDGWIHT-LLVKDONJSA-N 1 0 299.378 0.998 40 0 CCABRO Cc1cc(C[N@H+]2CCC[C@@]3(CN(C)C3=O)C2)n(C)n1 ZINC000585099456 359249052 /nfs/dbraw/zinc/24/90/52/359249052.db2.gz LDLFHRRTVXJIGX-CQSZACIVSA-N 1 0 262.357 0.783 40 0 CCABRO COc1cccc(F)c1C[NH2+]C[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585285448 359260840 /nfs/dbraw/zinc/26/08/40/359260840.db2.gz DFCVKHNNKJOASQ-IUPBHXKESA-N 1 0 285.315 0.292 40 0 CCABRO CN1CCN(C(=O)c2ccccc2-n2cc(C[NH3+])cn2)CC1 ZINC000257250853 190020042 /nfs/dbraw/zinc/02/00/42/190020042.db2.gz JOHVHEUCHXXLEX-UHFFFAOYSA-N 1 0 299.378 0.719 40 0 CCABRO CO[C@H]1CC[N@H+](CC(=O)N2CCCC2)C[C@@]12CCCO2 ZINC000257269483 190023802 /nfs/dbraw/zinc/02/38/02/190023802.db2.gz MQERDZOSACEHNG-ZFWWWQNUSA-N 1 0 282.384 0.879 40 0 CCABRO CCc1nc(-c2cncnc2[C@H]2C[NH2+]CCO2)no1 ZINC000257263810 190022648 /nfs/dbraw/zinc/02/26/48/190022648.db2.gz LROHFNDNINKPOC-SECBINFHSA-N 1 0 261.285 0.750 40 0 CCABRO Cc1c[nH]c([C@H]2COCCN2C(=O)C2([NH3+])CCCC2)n1 ZINC000257274846 190024637 /nfs/dbraw/zinc/02/46/37/190024637.db2.gz NMWMLVRXPIFADM-LLVKDONJSA-N 1 0 278.356 0.890 40 0 CCABRO CN([C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O)S(C)(=O)=O ZINC000257308775 190031521 /nfs/dbraw/zinc/03/15/21/190031521.db2.gz TYBCCVCLBCLJTC-IJLUTSLNSA-N 1 0 276.402 0.256 40 0 CCABRO NC(=O)C[NH+]1CCC2(CO[C@H](Cc3cnccn3)C2)CC1 ZINC000257313807 190031718 /nfs/dbraw/zinc/03/17/18/190031718.db2.gz UUFNCAUNJFPSSD-CYBMUJFWSA-N 1 0 290.367 0.376 40 0 CCABRO C[NH+](C)C[C@]1(O)CCN(C(=O)c2cc(C3CC3)on2)C1 ZINC000257301792 190030577 /nfs/dbraw/zinc/03/05/77/190030577.db2.gz RZXRHXYWLYHABT-CQSZACIVSA-N 1 0 279.340 0.691 40 0 CCABRO O=C(N[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O)c1ccncc1 ZINC000257320091 190033464 /nfs/dbraw/zinc/03/34/64/190033464.db2.gz VVIOPSWLSFBVCV-MGPQQGTHSA-N 1 0 275.352 0.799 40 0 CCABRO O=C(c1cccnc1)N1C[C@@H]2C[N@H+]([C@@H]3CCOC3)C[C@@H]2C1 ZINC000096182276 256814787 /nfs/dbraw/zinc/81/47/87/256814787.db2.gz WFQQITGAFACXTD-QLFBSQMISA-N 1 0 287.363 0.874 40 0 CCABRO CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@@]3(C[NH3+])OC[C@@H]2O1 ZINC000003851467 388757590 /nfs/dbraw/zinc/75/75/90/388757590.db2.gz VLUAPWWRTMJKAJ-FNOROQBZSA-N 1 0 259.302 0.343 40 0 CCABRO C[C@H]([NH3+])C(=O)NC[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000079391180 388994876 /nfs/dbraw/zinc/99/48/76/388994876.db2.gz QAYJKDJDNVAKAG-UWVGGRQHSA-N 1 0 271.361 0.849 40 0 CCABRO COC[C@H]1Cn2nccc2C[N@H+](C[C@@H]2CCOC2)C1 ZINC000096188919 389048811 /nfs/dbraw/zinc/04/88/11/389048811.db2.gz OSTVAZKKONMAIS-QWHCGFSZSA-N 1 0 265.357 0.998 40 0 CCABRO Cn1ccnc1C(=O)NCc1cncc2c1CC[N@H+](C)C2 ZINC000096189512 389048917 /nfs/dbraw/zinc/04/89/17/389048917.db2.gz RSYVCOJHDCOYBW-UHFFFAOYSA-N 1 0 285.351 0.733 40 0 CCABRO COc1ccc(-n2ccnc(N3CC[C@@H]([NH3+])C3)c2=O)cc1 ZINC000096530596 389065370 /nfs/dbraw/zinc/06/53/70/389065370.db2.gz XOSFUDGNIZVPCI-LLVKDONJSA-N 1 0 286.335 0.779 40 0 CCABRO [NH3+][C@@H]1CCc2c(ccc(=O)n2CCN2CCCC2=O)C1 ZINC000306136687 389090191 /nfs/dbraw/zinc/09/01/91/389090191.db2.gz QAFRUIPUPZTZEQ-GFCCVEGCSA-N 1 0 275.352 0.287 40 0 CCABRO CCOC[C@]12CCCO[C@@H]1CCN(C(=O)C[NH+](C)C)C2 ZINC000096039435 389043604 /nfs/dbraw/zinc/04/36/04/389043604.db2.gz HSAVIPQNBWKMQR-UKRRQHHQSA-N 1 0 284.400 0.982 40 0 CCABRO CN(C)C(=O)N1CC[N@@H+]2C[C@@H](OCC3CC3)C[C@@H]2C1 ZINC000096055004 389044940 /nfs/dbraw/zinc/04/49/40/389044940.db2.gz NWTFFHSNFADDTI-OLZOCXBDSA-N 1 0 267.373 0.853 40 0 CCABRO COC[C@@]1(C[NH3+])[C@H](S(C)(=O)=O)[C@H]1c1ccccc1 ZINC000242464120 389201816 /nfs/dbraw/zinc/20/18/16/389201816.db2.gz DWMANUWJDSFGGD-JHJVBQTASA-N 1 0 269.366 0.789 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1([NH3+])CO ZINC000242495499 389201962 /nfs/dbraw/zinc/20/19/62/389201962.db2.gz GFONSLHUPCCHSF-QJPTWQEYSA-N 1 0 289.784 0.930 40 0 CCABRO Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C[NH3+])CO)cc1 ZINC000242498649 389202133 /nfs/dbraw/zinc/20/21/33/389202133.db2.gz HLHKOTFPHDAFGE-JHJVBQTASA-N 1 0 269.366 0.443 40 0 CCABRO COC[C@@]1(C[NH3+])[C@H](S(C)(=O)=O)[C@H]1c1cccc(F)c1 ZINC000242687951 389202680 /nfs/dbraw/zinc/20/26/80/389202680.db2.gz VAVRQHQMYBAXIR-JHJVBQTASA-N 1 0 287.356 0.928 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1([NH3+])CO ZINC000242723047 389202755 /nfs/dbraw/zinc/20/27/55/389202755.db2.gz YCFCQWGIZJQVDB-HBNTYKKESA-N 1 0 259.302 0.026 40 0 CCABRO CC[NH+](CC)C[C@@H]1OC[C@@H](NC(=O)c2ccccc2)[C@H]1O ZINC000514289635 390466743 /nfs/dbraw/zinc/46/67/43/390466743.db2.gz XNYUIUJETTYXAN-QLFBSQMISA-N 1 0 292.379 0.887 40 0 biogenic,in-vitro CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C[NH3+])CO ZINC000218011709 286628925 /nfs/dbraw/zinc/62/89/25/286628925.db2.gz RYNLJPSRUVPVEG-IJLUTSLNSA-N 1 0 255.339 0.134 40 0 CCABRO COc1ccccc1NC(=O)C(=O)NCCC[NH+](C)C ZINC000005184272 170074656 /nfs/dbraw/zinc/07/46/56/170074656.db2.gz AEMPGPPWCCJTKM-UHFFFAOYSA-N 1 0 279.340 0.702 40 0 CCABRO [NH3+]C1CCN(C(=O)Cn2ccc3ccncc32)CC1 ZINC000019404621 170786110 /nfs/dbraw/zinc/78/61/10/170786110.db2.gz DRNZZPZLCLNPTL-UHFFFAOYSA-N 1 0 258.325 0.986 40 0 CCABRO O=C1c2ccccc2C(=O)N1CCN1CCC[NH2+]CC1 ZINC000037400014 173177591 /nfs/dbraw/zinc/17/75/91/173177591.db2.gz HTFUWUJSBZRSCY-UHFFFAOYSA-N 1 0 273.336 0.578 40 0 CCABRO Cc1cccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2[NH2+]CC(C)(C)O)c1 ZINC000072321694 176368649 /nfs/dbraw/zinc/36/86/49/176368649.db2.gz SQWNSPYXHYQCLF-KBUPBQIOSA-N 1 0 279.380 0.933 40 0 biogenic,in-vitro CCABRO COCCNC(=O)c1cncc(C2CC[NH2+]CC2)n1 ZINC000072387038 176392570 /nfs/dbraw/zinc/39/25/70/176392570.db2.gz FTPUVGCZGCYIKE-UHFFFAOYSA-N 1 0 264.329 0.320 40 0 CCABRO CC(C)[NH2+][C@@H]1CO[C@H](CNC(=O)CC(C)(C)C)[C@H]1O ZINC000077263847 177246194 /nfs/dbraw/zinc/24/61/94/177246194.db2.gz CIVKYBSURVMFQY-WZRBSPASSA-N 1 0 272.389 0.665 40 0 biogenic,in-vitro CCABRO CC(C)[NH2+][C@@H]1CO[C@H](CNC(=O)c2ccc(F)cc2)[C@H]1O ZINC000077264377 177246263 /nfs/dbraw/zinc/24/62/63/177246263.db2.gz LXTWOLHUGOUUIF-MCIONIFRSA-N 1 0 296.342 0.682 40 0 biogenic,in-vitro CCABRO CCN(C(C)=O)[C@@H]1CCN(C(=O)[C@@H]([NH3+])C(C)C)C1 ZINC000079417930 177485697 /nfs/dbraw/zinc/48/56/97/177485697.db2.gz UWKMDBAWZMAOSO-NEPJUHHUSA-N 1 0 255.362 0.439 40 0 CCABRO CC1(C)OC[C@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2[NH3+])O1 ZINC000057678746 276157146 /nfs/dbraw/zinc/15/71/46/276157146.db2.gz SHQAHGPRANRAGI-ZOZBQHSOSA-N 1 0 259.302 0.342 40 0 in-vitro CCABRO CC(C)(C)OC(=O)N1CCC[C@H]1CNC(=O)C[NH3+] ZINC000079390789 277187133 /nfs/dbraw/zinc/18/71/33/277187133.db2.gz CBHNCAZBYVUDGB-VIFPVBQESA-N 1 0 257.334 0.461 40 0 CCABRO CC[N@@H+]1CCOC[C@]2(CCCN(C(=O)COC)C2)C1 ZINC000096049613 279382554 /nfs/dbraw/zinc/38/25/54/279382554.db2.gz ORHXOLVODQGFOZ-CQSZACIVSA-N 1 0 270.373 0.594 40 0 CCABRO CCCn1cc(N)c(C(=O)NCCC[NH+](C)C)n1 ZINC000685936777 570388552 /nfs/dbraw/zinc/38/85/52/570388552.db2.gz XYNRUYOADZCEPH-UHFFFAOYSA-N 1 0 253.350 0.557 40 0 CCABRO Cc1cnn([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]C3CCC3)[C@@H]2O)c1 ZINC000952844997 841565336 /nfs/dbraw/zinc/56/53/36/841565336.db2.gz XVJGFYAOZLOHDT-XGFWRYKXSA-N 1 0 279.340 0.359 40 0 biogenic,in-vitro CCABRO CC(=O)N1CC[N@H+](CC2CC2)C[C@@]2(CC(=O)N(C)C2)C1 ZINC000096036045 185069698 /nfs/dbraw/zinc/06/96/98/185069698.db2.gz YCXCLTQHIHDXAR-HNNXBMFYSA-N 1 0 279.384 0.409 40 0 CCABRO O=C(NC[C@H]1CCCO1)[C@H]1CCCC2(C[NH2+]C2)O1 ZINC000096051009 185074215 /nfs/dbraw/zinc/07/42/15/185074215.db2.gz UMKIFMXAOUOLDK-GHMZBOCLSA-N 1 0 254.330 0.193 40 0 CCABRO O=C(c1cscn1)N1CCC2(C[NH+](CCO)C2)C1 ZINC000096070945 185087390 /nfs/dbraw/zinc/08/73/90/185087390.db2.gz FMKGVYXWEKYTSO-UHFFFAOYSA-N 1 0 267.354 0.283 40 0 CCABRO c1nnc(N2CC[C@@H]3[C@@H]2CC[N@H+]3[C@@H]2CCOC2)s1 ZINC000096092109 349617694 /nfs/dbraw/zinc/61/76/94/349617694.db2.gz YYFADOZUJLHIJO-MXWKQRLJSA-N 1 0 266.370 0.980 40 0 CCABRO Cn1cc(N2C[C@@H]3C[N@@H+](C4CCOCC4)C[C@@H]3C2=O)cn1 ZINC000096080721 349618077 /nfs/dbraw/zinc/61/80/77/349618077.db2.gz IUTBWXQLNRYHKQ-FZMZJTMJSA-N 1 0 290.367 0.494 40 0 CCABRO CN1C(=O)CC(C(=O)O[C@@H]2C[NH+]3CCC2CC3)CC1=O ZINC000001669005 347959642 /nfs/dbraw/zinc/95/96/42/347959642.db2.gz GFRDYTOOPXKFLG-LLVKDONJSA-N 1 0 280.324 0.019 40 0 CCABRO CC1(C)[C@H]2CC[C@]1(C(=O)N1CC[NH2+]CC1)[C@H](O)C2 ZINC000085385763 349333022 /nfs/dbraw/zinc/33/30/22/349333022.db2.gz UHJMLYDSMGHPOM-MISXGVKJSA-N 1 0 252.358 0.605 40 0 CCABRO CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 ZINC000217359313 351946494 /nfs/dbraw/zinc/94/64/94/351946494.db2.gz DCAKIWRRWIMBKS-MNOVXSKESA-N 1 0 290.385 0.384 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@@H]([NH3+])[C@@H]1c1ccc2c(c1)OCO2 ZINC000218149900 351955249 /nfs/dbraw/zinc/95/52/49/351955249.db2.gz BWXFFAYEROOJEF-SDDRHHMPSA-N 1 0 269.322 0.643 40 0 CCABRO [NH3+]C[C@@H]1CCN(c2ccc3c(c2)OCCO3)S1(=O)=O ZINC000222543733 351983276 /nfs/dbraw/zinc/98/32/76/351983276.db2.gz BZDGSUXAVWXQLC-JTQLQIEISA-N 1 0 284.337 0.325 40 0 CCABRO O=C(COCC[C@@H]1CCOC2(C[NH2+]C2)C1)N1CCCC1 ZINC000247751819 352425127 /nfs/dbraw/zinc/42/51/27/352425127.db2.gz WRWAPDVWYXGUDK-CYBMUJFWSA-N 1 0 282.384 0.784 40 0 CCABRO O=C(NC1(c2ccccc2)CCOCC1)[C@H]1C[NH2+]CCO1 ZINC000257198164 352551932 /nfs/dbraw/zinc/55/19/32/352551932.db2.gz VCWITYSTSYCNFE-CQSZACIVSA-N 1 0 290.363 0.797 40 0 CCABRO C[NH+](C)[C@@H]1C[C@@H](O)[C@H](CO)[C@H]1Cc1ccnc(C2CC2)n1 ZINC000604382128 363193120 /nfs/dbraw/zinc/19/31/20/363193120.db2.gz GLRDXVXELXJJMD-KBUPBQIOSA-N 1 0 291.395 0.816 40 0 biogenic,in-vitro CCABRO C[N@H+](CCc1ccc(F)cc1)[C@@H]1CC[C@@H](C(N)=O)[C@@H]1O ZINC000585280026 359259545 /nfs/dbraw/zinc/25/95/45/359259545.db2.gz WQEFXELSUGHNAY-MCIONIFRSA-N 1 0 280.343 0.925 40 0 CCABRO Cc1cccc(OC[C@]2(O)CC[N@H+](CCC(N)=O)C2)c1 ZINC000585269526 359256454 /nfs/dbraw/zinc/25/64/54/359256454.db2.gz XZZJWVYFFKCKMR-HNNXBMFYSA-N 1 0 278.352 0.686 40 0 CCABRO CCCn1ccnc1C[NH2+]C[C@@H]1COC[C@@H](OC)[C@H]1O ZINC000585286064 359260298 /nfs/dbraw/zinc/26/02/98/359260298.db2.gz INOFJULEWGHWGS-BZPMIXESSA-N 1 0 283.372 0.405 40 0 CCABRO C[N@@H+]1CCN(Cc2ccc(F)cc2)C[C@H](C(N)=O)C1 ZINC000257201597 190010675 /nfs/dbraw/zinc/01/06/75/190010675.db2.gz AIGYOZIWUQCMCQ-GFCCVEGCSA-N 1 0 265.332 0.675 40 0 CCABRO [NH3+]CC(=O)N1C[C@H]2[C@@H](C1)CCC[C@@H]2Cc1cnccn1 ZINC000257216821 190013943 /nfs/dbraw/zinc/01/39/43/190013943.db2.gz CWFIGTHIXRVQST-YRGRVCCFSA-N 1 0 274.368 0.853 40 0 CCABRO CN(C)C(=O)[C@H]1CN(Cc2ccccn2)CC[N@H+](C)C1 ZINC000257255535 190020647 /nfs/dbraw/zinc/02/06/47/190020647.db2.gz KHVXDOLFLVZYSA-CYBMUJFWSA-N 1 0 276.384 0.533 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)c2cc(F)ccc2F)C[C@H]1O ZINC000257299953 190029277 /nfs/dbraw/zinc/02/92/77/190029277.db2.gz RSHYUGOEUWNZGO-VXGBXAGGSA-N 1 0 270.279 0.712 40 0 CCABRO C[N@@H+]1CCN(CCOc2ccc(F)cc2)C[C@@H](C(N)=O)C1 ZINC000257302407 190030188 /nfs/dbraw/zinc/03/01/88/190030188.db2.gz SCVHQNIDDVJTNF-LBPRGKRZSA-N 1 0 295.358 0.553 40 0 CCABRO C[N@@H+]1CCN(C(=O)Cc2ccsc2)C[C@@H](C(N)=O)C1 ZINC000257311370 190032252 /nfs/dbraw/zinc/03/22/52/190032252.db2.gz UJCMTFPUSTXIAE-NSHDSACASA-N 1 0 281.381 0.166 40 0 CCABRO OCC[NH+](CCO)C[C@@H](O)COc1ccc2c(c1)CCC2 ZINC000006495572 256805451 /nfs/dbraw/zinc/80/54/51/256805451.db2.gz VQZCDURKFYTFDI-OAHLLOKOSA-N 1 0 295.379 0.202 40 0 CCABRO CCS(=O)(=O)NC[C@H]1CCC[C@]2(CC[NH2+]C2)O1 ZINC000096208348 256824287 /nfs/dbraw/zinc/82/42/87/256824287.db2.gz JTYSJMCYIFMHJC-GHMZBOCLSA-N 1 0 262.375 0.227 40 0 CCABRO C[NH+](C)C[C@@H]1CO[C@@]2(C1)COCCN(c1ncccn1)C2 ZINC000096240632 256829767 /nfs/dbraw/zinc/82/97/67/256829767.db2.gz RCFJMPKLUOPPEM-UKRRQHHQSA-N 1 0 292.383 0.650 40 0 CCABRO COc1ccccc1C(=S)N1CCN(CCO)CC1 ZINC000013547783 388787078 /nfs/dbraw/zinc/78/70/78/388787078.db2.gz DNJKGFWUIKWVTM-UHFFFAOYSA-N 1 0 280.393 0.981 40 0 CCABRO CCOC(=O)[C@@H](C[NH3+])C1(N2CCOCC2)CCCC1 ZINC000072210402 388959793 /nfs/dbraw/zinc/95/97/93/388959793.db2.gz UTAFFZHWTSFPAW-GFCCVEGCSA-N 1 0 270.373 0.769 40 0 CCABRO [NH3+]CC(=O)N1CCC[C@@H](NC(=O)OCc2ccccc2)C1 ZINC000079412209 388996221 /nfs/dbraw/zinc/99/62/21/388996221.db2.gz BVKASJPHTCFXRC-CYBMUJFWSA-N 1 0 291.351 0.863 40 0 CCABRO COc1ccc(CN(C)C(=O)[C@@H]([NH3+])C(C)C)nn1 ZINC000079435903 388996636 /nfs/dbraw/zinc/99/66/36/388996636.db2.gz DUVUFVBYOFLILO-NSHDSACASA-N 1 0 252.318 0.427 40 0 CCABRO [NH3+]C[C@H]1CCCCN1S(=O)(=O)c1ccccn1 ZINC000079440617 388996991 /nfs/dbraw/zinc/99/69/91/388996991.db2.gz CVFUWNBKSMQEMN-SNVBAGLBSA-N 1 0 255.343 0.584 40 0 CCABRO O=C(NCc1ccncc1)C1=NO[C@@]2(C1)CCC[NH2+]C2 ZINC000096225272 389054487 /nfs/dbraw/zinc/05/44/87/389054487.db2.gz WYZHLVGKWYYJJA-CQSZACIVSA-N 1 0 274.324 0.596 40 0 CCABRO C[NH+](C)CCN1CCOCC12CCN(C(=O)C1CC1)CC2 ZINC000096226190 389054571 /nfs/dbraw/zinc/05/45/71/389054571.db2.gz BCGRUHKACUJZOO-UHFFFAOYSA-N 1 0 295.427 0.651 40 0 CCABRO COc1ccc(C2=N[C@@]3(CC[NH2+]C3)N(C)C2=O)cc1 ZINC000096516456 389062740 /nfs/dbraw/zinc/06/27/40/389062740.db2.gz DQXQBFNPEUDRSG-AWEZNQCLSA-N 1 0 259.309 0.646 40 0 CCABRO [NH3+][C@@H]1CCN(c2ccc(=O)n(-c3ccccc3)n2)C1 ZINC000096517256 389063269 /nfs/dbraw/zinc/06/32/69/389063269.db2.gz QHPOOMNOIQJENQ-LLVKDONJSA-N 1 0 256.309 0.770 40 0 CCABRO CN(C)C(=O)[C@H]1CCCCN1[C@@H](C[NH3+])C(F)(F)F ZINC000096529453 389065264 /nfs/dbraw/zinc/06/52/64/389065264.db2.gz RZDGNRCXYYIABA-BDAKNGLRSA-N 1 0 267.295 0.819 40 0 CCABRO [NH3+][C@H]1CCN(c2nccn(Cc3ccccc3)c2=O)C1 ZINC000096530599 389065360 /nfs/dbraw/zinc/06/53/60/389065360.db2.gz CXTAYNLRMUVCLL-ZDUSSCGKSA-N 1 0 270.336 0.829 40 0 CCABRO COc1ccccc1-n1ccnc(N2CC[C@@H]([NH3+])C2)c1=O ZINC000096530593 389065503 /nfs/dbraw/zinc/06/55/03/389065503.db2.gz JDSQPUZLLIRJAM-LLVKDONJSA-N 1 0 286.335 0.779 40 0 CCABRO CCOC(=O)[C@]1(C[NH3+])[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218010703 389135600 /nfs/dbraw/zinc/13/56/00/389135600.db2.gz KTEVUIMHNZVWHN-MBNYWOFBSA-N 1 0 297.376 0.705 40 0 CCABRO [NH3+]C[C@@H]1CCN(c2ccc(F)c(F)c2)S1(=O)=O ZINC000222543868 389141986 /nfs/dbraw/zinc/14/19/86/389141986.db2.gz WEBPMJUSRUYYBS-QMMMGPOBSA-N 1 0 262.281 0.832 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(N)C[NH3+] ZINC000242574969 389202087 /nfs/dbraw/zinc/20/20/87/389202087.db2.gz NMRBBKOHHVRJPC-GMTAPVOTSA-N 1 0 274.773 0.507 40 0 CCABRO CNC(=O)[C@@]1(C)CN(C(=O)C[NH+]2CCCCCC2)CCO1 ZINC000257342230 389269257 /nfs/dbraw/zinc/26/92/57/389269257.db2.gz ZNQWWOMGCNNKGR-OAHLLOKOSA-N 1 0 297.399 0.226 40 0 CCABRO CC(C)[N@@H+]1CC[C@@]2(CCCN2S(C)(=O)=O)[C@@H](O)C1 ZINC000257259986 389269786 /nfs/dbraw/zinc/26/97/86/389269786.db2.gz LAXCLBAHLZZKMU-RYUDHWBXSA-N 1 0 276.402 0.256 40 0 CCABRO O[C@H]1C[C@H]2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5 ZINC000004081860 285370302 /nfs/dbraw/zinc/37/03/02/285370302.db2.gz VJILFEGOWCJNIK-MGRBZGILSA-N 1 0 289.331 0.829 40 0 biogenic,in-vitro CCABRO CC[NH+](CC)C[C@@H](O)Cn1cnc2c1ncnc2N ZINC000005840015 170146314 /nfs/dbraw/zinc/14/63/14/170146314.db2.gz JDJNGJIBMIIURG-SECBINFHSA-N 1 0 264.333 0.111 40 0 CCABRO CC(C)CCC[C@@H](C)[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000040266977 174218054 /nfs/dbraw/zinc/21/80/54/174218054.db2.gz FWFJBLFSYAHYQY-UTUOFQBUSA-N 1 0 263.403 0.949 40 0 CCABRO CC(C)(C)OC(=O)N1CC([NH2+]CCN2CCOCC2)C1 ZINC000071335252 176127104 /nfs/dbraw/zinc/12/71/04/176127104.db2.gz QQXYWYPHOIXTJB-UHFFFAOYSA-N 1 0 285.388 0.528 40 0 CCABRO CN(C)Cc1cc(C[C@@H]2CC[C@H](O)[C@@H](C[NH3+])O2)no1 ZINC000077262413 177246331 /nfs/dbraw/zinc/24/63/31/177246331.db2.gz NQMYRDITTGBZEW-WCFLWFBJSA-N 1 0 269.345 0.146 40 0 biogenic,in-vitro CCABRO Cc1cc(=O)oc2cc(NC(=O)[C@H]3C[C@@H](O)C[NH2+]3)ccc12 ZINC000002386749 544417519 /nfs/dbraw/zinc/41/75/19/544417519.db2.gz PCWCKAVECMRKHV-ZYHUDNBSSA-N 1 0 288.303 0.763 40 0 CCABRO CC[NH+](CC)CCCNC(=O)c1c(N)cnn1C ZINC000087871551 544503014 /nfs/dbraw/zinc/50/30/14/544503014.db2.gz GUCPCHAIHOHRBH-UHFFFAOYSA-N 1 0 253.350 0.464 40 0 CCABRO CC(C)C[NH2+][C@@H]1[C@@H](c2cncnc2)C[C@@H](O)[C@H]1O ZINC000096296143 265356921 /nfs/dbraw/zinc/35/69/21/265356921.db2.gz OEFNHNDNTRBULU-FDYHWXHSSA-N 1 0 251.330 0.300 40 0 biogenic,in-vitro CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1([NH3+])CO ZINC000218027202 273710998 /nfs/dbraw/zinc/71/09/98/273710998.db2.gz ZDPQEINZCNRYAS-UTUOFQBUSA-N 1 0 255.339 0.277 40 0 CCABRO O=S1(=O)Nc2ccccc2CN1C1CC[NH2+]CC1 ZINC000039399302 275032710 /nfs/dbraw/zinc/03/27/10/275032710.db2.gz NAABSTTTWHTWQQ-UHFFFAOYSA-N 1 0 267.354 0.911 40 0 CCABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])C[C@H]1S(C)(=O)=O ZINC000217959252 278441690 /nfs/dbraw/zinc/44/16/90/278441690.db2.gz QDPBUPFHJMKGPK-GMSGAONNSA-N 1 0 264.347 0.026 40 0 CCABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])CC[C@@H](S(C)(=O)=O)C1 ZINC000217937953 278445024 /nfs/dbraw/zinc/44/50/24/278445024.db2.gz YFYVKTYBJYNUHV-BXKDBHETSA-N 1 0 292.401 0.806 40 0 CCABRO Cc1c(C(=O)N2CC[NH2+]C[C@H]2c2ccccc2)nnn1C ZINC000333246112 280208021 /nfs/dbraw/zinc/20/80/21/280208021.db2.gz FTSGAKSPYSYKSY-ZDUSSCGKSA-N 1 0 285.351 0.910 40 0 CCABRO CN(C(=O)Cn1cccn1)[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257279900 281751578 /nfs/dbraw/zinc/75/15/78/281751578.db2.gz OIPYOVUHAQILPF-UMVBOHGHSA-N 1 0 292.383 0.329 40 0 CCABRO [NH3+]C[C@]1(CO)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217999914 295276777 /nfs/dbraw/zinc/27/67/77/295276777.db2.gz MBMASDBMXQUWKW-MNOVXSKESA-N 1 0 275.757 0.823 40 0 CCABRO Cc1cnn([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]C(C)C)[C@@H]2O)c1 ZINC000952844874 841565463 /nfs/dbraw/zinc/56/54/63/841565463.db2.gz PYZXPQBKJZRNLP-NJMOYASZSA-N 1 0 267.329 0.215 40 0 biogenic,in-vitro CCABRO [NH3+][C@@H](CCC[C@H]([NH3+])C(=O)c1ccccc1)C(=O)[O-] ZINC000082042142 177918314 /nfs/dbraw/zinc/91/83/14/177918314.db2.gz VKWZAYTYTKGHJY-QWRGUYRKSA-N 1 0 250.298 0.779 40 0 CCABRO CNC(=O)[C@H]1CC[C@@H]2[C@@H](CC[N@@H+]2Cc2ccccn2)O1 ZINC000096041082 185069317 /nfs/dbraw/zinc/06/93/17/185069317.db2.gz MTRCDZFYURJQBJ-MGPQQGTHSA-N 1 0 275.352 0.950 40 0 CCABRO CNC(=O)[C@@H]1C[C@H]2C[N@H+](Cc3ccccn3)C[C@H]2N1C ZINC000096054210 185076021 /nfs/dbraw/zinc/07/60/21/185076021.db2.gz IAENTPUUCYNSCK-FPMFFAJLSA-N 1 0 274.368 0.332 40 0 CCABRO COCC[N@@H+]1CCO[C@@H]2CN(Cc3ccccn3)C[C@@H]2C1 ZINC000096107977 185100095 /nfs/dbraw/zinc/10/00/95/185100095.db2.gz GJSMPDAYYWTZSV-GOEBONIOSA-N 1 0 291.395 0.861 40 0 CCABRO Cc1nnc([C@]23COC[C@H]2C[N@@H+](Cc2cnn(C)c2)C3)o1 ZINC000096110104 185101687 /nfs/dbraw/zinc/10/16/87/185101687.db2.gz WHIBGPPZODCQEA-TZMCWYRMSA-N 1 0 289.339 0.512 40 0 CCABRO O=C(NCCc1ccccn1)[C@@H]1CCO[C@@H]2CC[NH2+]C[C@H]21 ZINC000306140417 201844270 /nfs/dbraw/zinc/84/42/70/201844270.db2.gz UTGLKFHMTPYPKF-QLFBSQMISA-N 1 0 289.379 0.755 40 0 CCABRO O=C1CCC[C@@H]2[C@H]3C[C@@H](CN12)[C@@H]1C[C@H](O)CC[N@@H+]1C3 ZINC000004803221 348000149 /nfs/dbraw/zinc/00/01/49/348000149.db2.gz JVYKIBAJVKEZSQ-QNSTZXKLSA-N 1 0 264.369 0.843 40 0 in-vitro CCABRO CCc1c(COC)nc(N2CC[NH+](C)CC2)[nH]c1=O ZINC000022448391 348082523 /nfs/dbraw/zinc/08/25/23/348082523.db2.gz CDIZMXGAUYNOEG-UHFFFAOYSA-N 1 0 266.345 0.231 40 0 CCABRO [NH3+][C@@H]1CCCN(C(=O)[C@H]2COc3ccccc3O2)C1 ZINC000041028697 348246198 /nfs/dbraw/zinc/24/61/98/348246198.db2.gz RTRDFRYHDCMSDX-ZWNOBZJWSA-N 1 0 262.309 0.776 40 0 CCABRO O[C@H](COc1ccccc1)CN1CCC[NH2+]CC1 ZINC000064875953 348706148 /nfs/dbraw/zinc/70/61/48/348706148.db2.gz YLOVPWSKOYCSAW-ZDUSSCGKSA-N 1 0 250.342 0.722 40 0 CCABRO COc1ccc(CN2CC[C@H]([NH3+])C2=O)c(OC)c1 ZINC000070070008 348871462 /nfs/dbraw/zinc/87/14/62/348871462.db2.gz YVVWEULDWBKIBD-NSHDSACASA-N 1 0 250.298 0.763 40 0 CCABRO Cc1cc(C[NH2+]CCCN2CCOCC2)n(C)n1 ZINC000089182592 179746360 /nfs/dbraw/zinc/74/63/60/179746360.db2.gz DUZISNAHDRHYBF-UHFFFAOYSA-N 1 0 252.362 0.540 40 0 CCABRO [NH3+][C@]1(CO)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218003041 351952343 /nfs/dbraw/zinc/95/23/43/351952343.db2.gz HGEDWJUOQXQQMS-ZJUUUORDSA-N 1 0 261.730 0.576 40 0 CCABRO CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)C[NH3+] ZINC000218510533 351959146 /nfs/dbraw/zinc/95/91/46/351959146.db2.gz CFJNUHLWRHXHON-DCAQKATOSA-N 1 0 274.773 0.507 40 0 CCABRO CCN(c1ccc(CC(N)=[NH2+])cc1)S(C)(=O)=O ZINC000226106223 352019437 /nfs/dbraw/zinc/01/94/37/352019437.db2.gz WQFJROHKDRQVPE-UHFFFAOYSA-N 1 0 255.343 0.951 40 0 CCABRO O[C@H](Cn1cccn1)C[N@@H+]1CCC[C@@H](Cn2ccnn2)C1 ZINC000246671482 352378793 /nfs/dbraw/zinc/37/87/93/352378793.db2.gz LKDMELGJTIMOQM-KGLIPLIRSA-N 1 0 290.371 0.248 40 0 CCABRO C[C@H]1c2ncc(CCOCC(=O)N(C)C)n2CC[N@H+]1C ZINC000585096986 359248426 /nfs/dbraw/zinc/24/84/26/359248426.db2.gz DFRIKUZIFJWVNN-NSHDSACASA-N 1 0 280.372 0.537 40 0 CCABRO CNC(=O)[C@H]1CN(C(=O)c2cccc(C)n2)CC[N@H+](C)C1 ZINC000585178745 359255051 /nfs/dbraw/zinc/25/50/51/359255051.db2.gz TYJCFVQXPOMRHY-GFCCVEGCSA-N 1 0 290.367 0.140 40 0 CCABRO Cc1ccccc1C[C@@]1(CO)C[N@H+](CCC(N)=O)CCO1 ZINC000585275441 359256776 /nfs/dbraw/zinc/25/67/76/359256776.db2.gz DZCWBJDKAKSZRT-INIZCTEOSA-N 1 0 292.379 0.476 40 0 CCABRO O=C(C[C@H]1C[N@H+](C2CCOCC2)C[C@@H]1O)N1CCCC1 ZINC000585277298 359257936 /nfs/dbraw/zinc/25/79/36/359257936.db2.gz UDGZHWYWLJWRCO-JSGCOSHPSA-N 1 0 282.384 0.471 40 0 CCABRO CO[C@@H]1CCC[C@@H](N(C)C(=O)/C=C/C[NH+](C)C)[C@H]1O ZINC000585290568 359261539 /nfs/dbraw/zinc/26/15/39/359261539.db2.gz YKAYNPZIAGEJNA-LZIVANDPSA-N 1 0 270.373 0.491 40 0 CCABRO CCn1cc(C(=O)N2CC[C@@](O)(C[NH+]3CCCC3)C2)cn1 ZINC000257259220 190021353 /nfs/dbraw/zinc/02/13/53/190021353.db2.gz KXJNZPNWHXQHIX-OAHLLOKOSA-N 1 0 292.383 0.576 40 0 CCABRO COc1ccc([C@@H]2C[NH2+]CCN2CC(=O)N(C)C)cc1 ZINC000257303035 190030161 /nfs/dbraw/zinc/03/01/61/190030161.db2.gz SFNDJVRJMRNLOU-AWEZNQCLSA-N 1 0 277.368 0.730 40 0 CCABRO O=C(N[C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O)c1cccnn1 ZINC000257311718 190031926 /nfs/dbraw/zinc/03/19/26/190031926.db2.gz UKTGIYIFUWQVCP-MRVWCRGKSA-N 1 0 290.367 0.584 40 0 CCABRO COc1cccc(O[C@@H]2C[C@@H]([NH3+])[C@H](N3CCCC3)[C@H]2O)c1 ZINC000257328616 190034539 /nfs/dbraw/zinc/03/45/39/190034539.db2.gz XGLARZWEWWYPKP-WCVJEAGWSA-N 1 0 292.379 0.999 40 0 CCABRO COCC(=O)N1Cc2nccn2C[C@@H](C[NH+]2CCCC2)C1 ZINC000097954779 284782899 /nfs/dbraw/zinc/78/28/99/284782899.db2.gz GXPXGMHHNGAYBC-CYBMUJFWSA-N 1 0 292.383 0.584 40 0 CCABRO COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C[NH3+])CO)cc1 ZINC000252516971 256689372 /nfs/dbraw/zinc/68/93/72/256689372.db2.gz YMHJIJLGGOWUDY-JHJVBQTASA-N 1 0 285.365 0.143 40 0 CCABRO O=C(N[C@H]1COC2(C1)CC[NH2+]CC2)c1ccccn1 ZINC000096268856 256839777 /nfs/dbraw/zinc/83/97/77/256839777.db2.gz VOPATYJVLCRZLM-LLVKDONJSA-N 1 0 261.325 0.723 40 0 CCABRO Cc1nc([C@H]2C[NH2+]CCO2)cc(N2CCOCC2)n1 ZINC000072386613 388961506 /nfs/dbraw/zinc/96/15/06/388961506.db2.gz SZOGGPSCAFVRAJ-GFCCVEGCSA-N 1 0 264.329 0.283 40 0 CCABRO C[NH2+]CCCNCc1cnc(N2CCOCC2)nc1 ZINC000062718479 388939676 /nfs/dbraw/zinc/93/96/76/388939676.db2.gz JKTDCYASSCHHGP-UHFFFAOYSA-N 1 0 265.361 0.012 40 0 CCABRO Cc1cc(F)ccc1NC(=O)C(=O)NCC[NH+](C)C ZINC000073743089 388978594 /nfs/dbraw/zinc/97/85/94/388978594.db2.gz RCDRWHGTHHZTEA-UHFFFAOYSA-N 1 0 267.304 0.750 40 0 CCABRO O=C(N[C@@H]1CC[N@@H+](CCO)C1)OCc1ccccc1 ZINC000079410848 388996025 /nfs/dbraw/zinc/99/60/25/388996025.db2.gz CHYMMDHDBBUODY-CYBMUJFWSA-N 1 0 264.325 0.979 40 0 CCABRO C[C@H]([NH3+])C(=O)N1CC[C@@H](CNC(=O)OC(C)(C)C)C1 ZINC000079409470 388996202 /nfs/dbraw/zinc/99/62/02/388996202.db2.gz LMXQUWGOYXMJNM-UWVGGRQHSA-N 1 0 271.361 0.707 40 0 CCABRO COC[C@H]1Cn2nccc2C[N@@H+]([C@@H]2CCOC2)C1 ZINC000096188921 389049233 /nfs/dbraw/zinc/04/92/33/389049233.db2.gz HWRFGNBLUMGMOQ-DGCLKSJQSA-N 1 0 251.330 0.750 40 0 CCABRO [NH3+]C[C@@H]1COCc2c(-c3ccc4c(c3)OCO4)nnn2C1 ZINC000096199411 389050665 /nfs/dbraw/zinc/05/06/65/389050665.db2.gz KFTWBMVMZHDPKV-VIFPVBQESA-N 1 0 288.307 0.779 40 0 CCABRO CN(C)c1cc(NCc2cnc3n2CC[NH2+]CC3)ncn1 ZINC000096197145 389050707 /nfs/dbraw/zinc/05/07/07/389050707.db2.gz UTLMXMRAZFGLOL-UHFFFAOYSA-N 1 0 287.371 0.497 40 0 CCABRO CN(C)C(=O)CN1CCC2(C[NH+](C[C@H]3CCOC3)C2)C1 ZINC000096202643 389051478 /nfs/dbraw/zinc/05/14/78/389051478.db2.gz AWSXNHDQDBDGPX-CYBMUJFWSA-N 1 0 281.400 0.119 40 0 CCABRO CN(C)C(=O)[C@]12COC[C@H]1C[N@H+](Cc1ccco1)C2 ZINC000096206372 389052986 /nfs/dbraw/zinc/05/29/86/389052986.db2.gz XWRDUWHFHUZNRZ-BXUZGUMPSA-N 1 0 264.325 0.816 40 0 CCABRO CC(C)[N@@H+]1CC[C@@]2(C1)CCC[C@@H](CNS(C)(=O)=O)O2 ZINC000096207156 389053175 /nfs/dbraw/zinc/05/31/75/389053175.db2.gz VZRUBLPDGDCNIR-QWHCGFSZSA-N 1 0 290.429 0.958 40 0 CCABRO CN1CC[C@]2(CCC[N@H+](C[C@@H]3CCOC3)C2)C1=O ZINC000096223800 389054160 /nfs/dbraw/zinc/05/41/60/389054160.db2.gz OZNKCNZQCMYUPM-JSGCOSHPSA-N 1 0 252.358 0.967 40 0 CCABRO COCC[N@@H+]1CC[C@@H]2CN(Cc3nccn3C)C[C@@H]2C1 ZINC000096246089 389056222 /nfs/dbraw/zinc/05/62/22/389056222.db2.gz RFNVIJXIALVZJD-KGLIPLIRSA-N 1 0 278.400 0.820 40 0 CCABRO CCO[C@@H]1C[C@H]2CN(c3nncs3)CC[N@@H+]2C1 ZINC000096249532 389056945 /nfs/dbraw/zinc/05/69/45/389056945.db2.gz VIOHJBUAOSXHEH-VHSXEESVSA-N 1 0 254.359 0.838 40 0 CCABRO O=C(NC[C@H]1OC[C@@H]([NH2+]C2CCC2)[C@@H]1O)c1ccccc1 ZINC000096296105 389058612 /nfs/dbraw/zinc/05/86/12/389058612.db2.gz CKFFIRWHDVPCPK-KFWWJZLASA-N 1 0 290.363 0.687 40 0 biogenic,in-vitro CCABRO CS(=O)(=O)N1C[C@H]2c3ccccc3C[NH2+][C@@H]2C1 ZINC000096268938 389058673 /nfs/dbraw/zinc/05/86/73/389058673.db2.gz WPUNEYDAGRBWAM-NWDGAFQWSA-N 1 0 252.339 0.517 40 0 CCABRO CCCn1c(=O)c2c(nc1N1CC[NH2+]CC1)c(C)nn2C ZINC000096298950 389058774 /nfs/dbraw/zinc/05/87/74/389058774.db2.gz CDYKBTQWAGOKBO-UHFFFAOYSA-N 1 0 290.371 0.258 40 0 CCABRO Cn1c(=O)cc(C(F)(F)F)nc1N1CC[C@H]([NH3+])C1 ZINC000096516806 389062752 /nfs/dbraw/zinc/06/27/52/389062752.db2.gz GHAUOBNDYQHMBO-LURJTMIESA-N 1 0 262.235 0.337 40 0 CCABRO CCS(=O)(=O)[C@@H](CO)[C@H]([NH3+])c1ccccc1C ZINC000096525253 389064552 /nfs/dbraw/zinc/06/45/52/389064552.db2.gz GIVJOZGVHNWQCA-NWDGAFQWSA-N 1 0 257.355 0.790 40 0 CCABRO [NH3+]C[C@H]1CCN(Cc2ccc(F)cc2)S1(=O)=O ZINC000222537137 389142005 /nfs/dbraw/zinc/14/20/05/389142005.db2.gz OAZCXWOIEXPVIJ-LLVKDONJSA-N 1 0 258.318 0.689 40 0 CCABRO OCc1cc(CC2([NH2+][C@H]3CC[C@@H](CO)CC3)COC2)no1 ZINC000252506128 389264539 /nfs/dbraw/zinc/26/45/39/389264539.db2.gz QJGLUPOXIIOISW-TXEJJXNPSA-N 1 0 296.367 0.619 40 0 biogenic,in-vitro CCABRO Cc1cncnc1C1CC[NH+]([C@H]2COC[C@@H]2O)CC1 ZINC000257224769 389269129 /nfs/dbraw/zinc/26/91/29/389269129.db2.gz FDHBXVFQUOCFNN-STQMWFEESA-N 1 0 263.341 0.724 40 0 CCABRO CC(=O)N1CCCN(c2cnc([C@@H]3CCC[NH2+]3)cn2)CC1 ZINC000257338626 389269329 /nfs/dbraw/zinc/26/93/29/389269329.db2.gz YYGCCACDSMDHMZ-ZDUSSCGKSA-N 1 0 289.383 0.960 40 0 CCABRO CN1CC2(C1)CN(Cc1cccnc1)C[C@@H]1C[C@@H](O)C[N@H+]12 ZINC000514290129 390465844 /nfs/dbraw/zinc/46/58/44/390465844.db2.gz UCYZRIQLTCZNJX-LSDHHAIUSA-N 1 0 288.395 0.017 40 0 biogenic,in-vitro CCABRO CCN1CC2(C1)C[N@H+](CC(C)C)C[C@@H]1C[C@@H](O)CN12 ZINC000514288501 390466042 /nfs/dbraw/zinc/46/60/42/390466042.db2.gz BMYTVCQLFJUEKD-UONOGXRCSA-N 1 0 267.417 0.468 40 0 biogenic,in-vitro CCABRO C[NH2+]CC(=O)N1CCO[C@@](C)(c2n[nH]cc2C)C1 ZINC000205673322 397431311 /nfs/dbraw/zinc/43/13/11/397431311.db2.gz SWQZQTISGAIQGP-GFCCVEGCSA-N 1 0 252.318 0.012 40 0 CCABRO [NH3+][C@H]1C[C@@H](O)[C@@H](O)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000004742370 170009569 /nfs/dbraw/zinc/00/95/69/170009569.db2.gz OCJDTNDZCGQLHJ-VPOLOUISSA-N 1 0 251.282 0.342 40 0 CCABRO CC(=O)Nc1ccc(S(=O)(=O)NCC[NH+](C)C)cc1 ZINC000006614602 170219580 /nfs/dbraw/zinc/21/95/80/170219580.db2.gz IWWPKDXSOQRWDH-UHFFFAOYSA-N 1 0 285.369 0.485 40 0 CCABRO O[C@@H]1CCCC[C@H]1[NH2+]CCN[C@@H]1CCCC[C@@H]1O ZINC000022584133 171392281 /nfs/dbraw/zinc/39/22/81/171392281.db2.gz ZVJVIJLBSOROFT-SYQHCUMBSA-N 1 0 256.390 0.773 40 0 CCABRO Cn1cc(C[NH2+][C@@H]2[C@@H](c3ccccc3)C[C@@H](O)[C@H]2O)cn1 ZINC000072321873 176368682 /nfs/dbraw/zinc/36/86/82/176368682.db2.gz DFYOHKJJARVABH-KLHDSHLOSA-N 1 0 287.363 0.788 40 0 biogenic,in-vitro CCABRO O=C(Nc1cccnc1)C1=NO[C@]2(C1)CCC[NH2+]C2 ZINC000096224979 265336778 /nfs/dbraw/zinc/33/67/78/265336778.db2.gz IFJWHCJSZJOSMG-ZDUSSCGKSA-N 1 0 260.297 0.919 40 0 CCABRO CNC(=O)[C@H]1CN(C(=O)c2ccc(C)s2)CC[N@H+](C)C1 ZINC000257234895 277245470 /nfs/dbraw/zinc/24/54/70/277245470.db2.gz GVMSTNYHKYBHGU-LLVKDONJSA-N 1 0 295.408 0.806 40 0 CCABRO CC(C)(C)OC(=O)N[C@H]1CC[C@H](NC(=O)C[NH3+])CC1 ZINC000252586242 278444177 /nfs/dbraw/zinc/44/41/77/278444177.db2.gz OJSHJRFALFBYCL-MGCOHNPYSA-N 1 0 271.361 0.897 40 0 CCABRO CNC(=O)[C@@H]1C[N@@H+](C(C)C)CCN1c1nc(C)cc(C)n1 ZINC000248022998 334293497 /nfs/dbraw/zinc/29/34/97/334293497.db2.gz VFXYSGKHRMRJKB-ZDUSSCGKSA-N 1 0 291.399 0.738 40 0 CCABRO OC[C@]1(C[NH2+]Cc2ccc(F)cc2)C[C@@H](O)[C@@H](O)C1 ZINC000107430800 230394002 /nfs/dbraw/zinc/39/40/02/230394002.db2.gz HINLZBJKDAAMMC-BTTYYORXSA-N 1 0 269.316 0.410 40 0 biogenic,in-vitro CCABRO O=C1[C@H]2C[N@H+](Cc3ccncc3)C[C@H]2CN1c1cncnc1 ZINC000096053652 185073959 /nfs/dbraw/zinc/07/39/59/185073959.db2.gz NHWZHWBCUNBCNK-ZFWWWQNUSA-N 1 0 295.346 0.966 40 0 CCABRO O=C(NC[C@@H]1CCCO1)[C@H]1CCCC2(C[NH2+]C2)O1 ZINC000096051007 185075077 /nfs/dbraw/zinc/07/50/77/185075077.db2.gz UMKIFMXAOUOLDK-WDEREUQCSA-N 1 0 254.330 0.193 40 0 CCABRO COCCNC(=O)[C@@H]1C[C@@H]2[C@@H](CC[N@@H+]2CC2CC2)O1 ZINC000096055578 185075523 /nfs/dbraw/zinc/07/55/23/185075523.db2.gz HCLDVWOEHMWXDF-UPJWGTAASA-N 1 0 268.357 0.391 40 0 CCABRO CN(C)C(=O)N1Cc2ccnn2[C@@H](CC[NH+](C)C)C1 ZINC000306126613 282114867 /nfs/dbraw/zinc/11/48/67/282114867.db2.gz FAHJAHKBAHBGQI-LBPRGKRZSA-N 1 0 265.361 0.873 40 0 CCABRO c1cnc(NC[C@H]2CO[C@@]3(C2)C[NH2+]CCOC3)nc1 ZINC000096078460 185089480 /nfs/dbraw/zinc/08/94/80/185089480.db2.gz VTVNUXWALIEMIR-AAEUAGOBSA-N 1 0 264.329 0.284 40 0 CCABRO C[NH+](C)CC(=O)N1CCc2onc(Cn3ccnc3)c2C1 ZINC000096084856 185092639 /nfs/dbraw/zinc/09/26/39/185092639.db2.gz PMKOTSBQGGTNDI-UHFFFAOYSA-N 1 0 289.339 0.366 40 0 CCABRO C[NH+](C)C[C@H]1CC2(CN(C(=O)c3ccno3)C2)CO1 ZINC000096078067 282133045 /nfs/dbraw/zinc/13/30/45/282133045.db2.gz PXOKQYHLNCDGQG-SNVBAGLBSA-N 1 0 265.313 0.467 40 0 CCABRO CCS(=O)(=O)N1CCC2(C[C@@H]([NH+](C)C)CO2)CC1 ZINC000096073255 349617436 /nfs/dbraw/zinc/61/74/36/349617436.db2.gz BAXNPXIKMCUYBD-LLVKDONJSA-N 1 0 276.402 0.521 40 0 CCABRO O=c1c(N2CC[NH2+]CC2)nccn1Cc1cccc(F)c1 ZINC000096530498 349619933 /nfs/dbraw/zinc/61/99/33/349619933.db2.gz WSVBLYFDIFISNI-UHFFFAOYSA-N 1 0 288.326 0.840 40 0 CCABRO Cc1nccn1-c1cc(N2CC[NH2+]CC2)nc(C)n1 ZINC000217508525 282198021 /nfs/dbraw/zinc/19/80/21/282198021.db2.gz VKWBTKLPPMTUPM-UHFFFAOYSA-N 1 0 258.329 0.689 40 0 CCABRO c1nnc(N2CC[C@@H]3[C@@H]2CC[N@H+]3[C@H]2CCOC2)s1 ZINC000107819399 349741035 /nfs/dbraw/zinc/74/10/35/349741035.db2.gz YYFADOZUJLHIJO-AXFHLTTASA-N 1 0 266.370 0.980 40 0 CCABRO CC[NH+](CC)Cc1cc(=O)n2c(n1)CNCCC2 ZINC000306135158 201844282 /nfs/dbraw/zinc/84/42/82/201844282.db2.gz OJMYNUFGHLAOMU-UHFFFAOYSA-N 1 0 250.346 0.578 40 0 CCABRO Cn1c(=O)c2ccc([C@H]3CCCC[NH2+]3)nc2n(C)c1=O ZINC000019695576 282560129 /nfs/dbraw/zinc/56/01/29/282560129.db2.gz FHYAWLYQJWHDBG-SNVBAGLBSA-N 1 0 274.324 0.447 40 0 CCABRO CC(C)OC[C@@H](O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000001469608 347955744 /nfs/dbraw/zinc/95/57/44/347955744.db2.gz NWIIALRHJLBOBS-AWEZNQCLSA-N 1 0 279.384 0.990 40 0 CCABRO CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)[NH3+] ZINC000002556520 347969056 /nfs/dbraw/zinc/96/90/56/347969056.db2.gz ZUFJBYWMRSKATA-CABZTGNLSA-N 1 0 280.324 0.330 40 0 CCABRO [NH3+]CCS(=O)(=O)c1ccc(C(F)(F)F)cn1 ZINC000004300571 347992484 /nfs/dbraw/zinc/99/24/84/347992484.db2.gz WIUNOYUKLDXCAU-UHFFFAOYSA-N 1 0 254.233 0.833 40 0 CCABRO CCCCNC(=O)C(=O)NC[C@H]1CCC[N@@H+]1CC ZINC000006648010 348005351 /nfs/dbraw/zinc/00/53/51/348005351.db2.gz LLUYRGUZERHELZ-LLVKDONJSA-N 1 0 255.362 0.503 40 0 CCABRO Cc1nccn1CCNC(=O)[C@H]1C[NH+]2CCC1CC2 ZINC000019288177 348058734 /nfs/dbraw/zinc/05/87/34/348058734.db2.gz CGTPRNLHWFDFCC-ZDUSSCGKSA-N 1 0 262.357 0.650 40 0 CCABRO [NH3+]CC(=O)N1CCC(O)(Cn2ccc3ncccc32)CC1 ZINC000019346453 348059793 /nfs/dbraw/zinc/05/97/93/348059793.db2.gz FPONMLUOALXFTH-UHFFFAOYSA-N 1 0 288.351 0.349 40 0 CCABRO NC(=O)[C@@H]1CCCN(c2cnc(C3CC[NH2+]CC3)cn2)C1 ZINC000072365027 348921208 /nfs/dbraw/zinc/92/12/08/348921208.db2.gz LMXDRFVCXXCWSB-GFCCVEGCSA-N 1 0 289.383 0.645 40 0 CCABRO [NH3+]CCn1cc(-c2nc(-c3ccncc3)no2)nn1 ZINC000089696169 349400471 /nfs/dbraw/zinc/40/04/71/349400471.db2.gz YCBHBUFDJWPQEL-UHFFFAOYSA-N 1 0 257.257 0.349 40 0 CCABRO COc1cccc(C[NH2+]C[C@]2(CO)C[C@@H](O)[C@@H](O)C2)c1 ZINC000107430779 186174494 /nfs/dbraw/zinc/17/44/94/186174494.db2.gz SACKGZFEVFCTRT-FICVDOATSA-N 1 0 281.352 0.279 40 0 biogenic,in-vitro CCABRO CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1([NH3+])CO ZINC000218147623 351954794 /nfs/dbraw/zinc/95/47/94/351954794.db2.gz IDXPQNKVDPHMQV-AVGNSLFASA-N 1 0 299.348 0.006 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@H]([NH3+])[C@@H]1c1ccc2c(c1)OCO2 ZINC000218150075 351955002 /nfs/dbraw/zinc/95/50/02/351955002.db2.gz BWXFFAYEROOJEF-QJPTWQEYSA-N 1 0 269.322 0.643 40 0 CCABRO COc1cccnc1NC(=S)NCC[NH+](C)C ZINC000225404720 352003099 /nfs/dbraw/zinc/00/30/99/352003099.db2.gz GTHMIJCYCKUNCP-UHFFFAOYSA-N 1 0 254.359 0.938 40 0 CCABRO CS(=O)(=O)N1CCC([N@@H+]2C[C@@H]3C[C@@H](O)C[C@@H]3C2)CC1 ZINC000257332284 352552995 /nfs/dbraw/zinc/55/29/95/352552995.db2.gz XWOFDMSNXBJBCA-PJXYFTJBSA-N 1 0 288.413 0.113 40 0 CCABRO Cc1ccc(N2CCOC[C@@]3(CCC[NH2+]C3)C2)nn1 ZINC000306125663 354172811 /nfs/dbraw/zinc/17/28/11/354172811.db2.gz CXGCNMKYNQGIPQ-CQSZACIVSA-N 1 0 262.357 0.991 40 0 CCABRO O=C(NCc1ccccc1)c1nnc2n1C[C@@H]1C[NH2+]C[C@H]1C2 ZINC000306141147 354172861 /nfs/dbraw/zinc/17/28/61/354172861.db2.gz VMMOHAQVJRZIHK-OLZOCXBDSA-N 1 0 297.362 0.600 40 0 CCABRO O=C(C[C@@H]1COC[C@H]2C[NH2+]C[C@H]21)NCc1ccco1 ZINC000306143641 354173433 /nfs/dbraw/zinc/17/34/33/354173433.db2.gz YHRIYFITNWXHKW-WZRBSPASSA-N 1 0 264.325 0.768 40 0 CCABRO CC(C)n1cc(CN2CC3(C2)C[C@@H](CO)C[N@@H+]3C)cn1 ZINC000585093904 359246348 /nfs/dbraw/zinc/24/63/48/359246348.db2.gz ONMBEPONQGTXDZ-CYBMUJFWSA-N 1 0 278.400 0.962 40 0 CCABRO COCC(=O)N1Cc2ccnn2CC[C@@H]1C[NH+](C)C ZINC000585098055 359247340 /nfs/dbraw/zinc/24/73/40/359247340.db2.gz SUBHYPDDIMXEDU-LLVKDONJSA-N 1 0 266.345 0.192 40 0 CCABRO CC(C)N1C[C@]2(CCC[N@H+](CC(=O)N(C)C)C2)C1=O ZINC000585099706 359249547 /nfs/dbraw/zinc/24/95/47/359249547.db2.gz YYSOYHLTVDJPJS-CQSZACIVSA-N 1 0 267.373 0.407 40 0 CCABRO Cc1ccc(C[N@@H+]2CCC[C@@](O)(CCC(N)=O)C2)cn1 ZINC000585277844 359259704 /nfs/dbraw/zinc/25/97/04/359259704.db2.gz YJXGCCIWFJDPEN-OAHLLOKOSA-N 1 0 277.368 0.982 40 0 CCABRO C[NH2+]CC(=O)N1CC[C@@H](O)[C@H](Cc2cccc(F)c2)C1 ZINC000585274295 359256674 /nfs/dbraw/zinc/25/66/74/359256674.db2.gz IHGIKKYJEJYFNT-TZMCWYRMSA-N 1 0 280.343 0.797 40 0 CCABRO [NH3+]CC(=O)NC[C@H]1CC[C@@H](Oc2cccc(Cl)c2)[C@@H]1O ZINC000585284995 359260554 /nfs/dbraw/zinc/26/05/54/359260554.db2.gz LEYHSAGWMBAZSI-GAJTVXKRSA-N 1 0 298.770 0.933 40 0 CCABRO O=C(NCc1ccccc1)c1nnc2n1C[C@H]1C[NH2+]C[C@H]1C2 ZINC000306141146 284007543 /nfs/dbraw/zinc/00/75/43/284007543.db2.gz VMMOHAQVJRZIHK-CHWSQXEVSA-N 1 0 297.362 0.600 40 0 CCABRO Cc1cnn(C)c1C[NH2+]CCCN1CCOCC1 ZINC000256054509 190005544 /nfs/dbraw/zinc/00/55/44/190005544.db2.gz WPTVVMHWTIFCEJ-UHFFFAOYSA-N 1 0 252.362 0.540 40 0 CCABRO Cc1noc(C)c1CC(=O)N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000257209297 190012561 /nfs/dbraw/zinc/01/25/61/190012561.db2.gz BPUSYUWTYFRDSP-CQSZACIVSA-N 1 0 281.356 0.359 40 0 CCABRO CNC(=O)[C@]1(C)CN(C(=O)CCC[NH+]2CCCC2)CCO1 ZINC000257263424 190022149 /nfs/dbraw/zinc/02/21/49/190022149.db2.gz LPWLEEIIEZNDCG-HNNXBMFYSA-N 1 0 297.399 0.226 40 0 CCABRO CNC(=O)[C@@H]1C[N@H+](CCc2ccccc2)CCN1C(C)=O ZINC000257326468 190035242 /nfs/dbraw/zinc/03/52/42/190035242.db2.gz WXIOWPLPDGOONX-HNNXBMFYSA-N 1 0 289.379 0.508 40 0 CCABRO C[C@]1(O)C[N@H+](CCO)CC[C@@H]1Oc1ccccc1 ZINC000257331160 190035749 /nfs/dbraw/zinc/03/57/49/190035749.db2.gz XRQQGZIJUPRSFV-KBPBESRZSA-N 1 0 251.326 0.883 40 0 CCABRO O=S1(=O)N[C@@H]([C@@H]2CCC[NH2+]2)Nc2ccccc21 ZINC000013568155 285074552 /nfs/dbraw/zinc/07/45/52/285074552.db2.gz UCXJLOUXZFBMNX-ONGXEEELSA-N 1 0 253.327 0.469 40 0 CCABRO CCN([C@@H]1CCOC2(CC[NH+](C)CC2)C1)S(C)(=O)=O ZINC000257290923 285138990 /nfs/dbraw/zinc/13/89/90/285138990.db2.gz QEVWXHPNQNDFGH-GFCCVEGCSA-N 1 0 290.429 0.911 40 0 CCABRO CO[C@@H]1C[C@H]2CN(C(=O)c3ccno3)CC[N@@H+]2C1 ZINC000096249527 256834267 /nfs/dbraw/zinc/83/42/67/256834267.db2.gz ULDRJXLKRLOSRG-VHSXEESVSA-N 1 0 251.286 0.220 40 0 CCABRO CCOC(=O)[C@H](C[NH3+])[C@@](C)(CC)N1CCOCC1 ZINC000072210443 388960120 /nfs/dbraw/zinc/96/01/20/388960120.db2.gz RDXLJGOSDRQMHO-WCQYABFASA-N 1 0 258.362 0.625 40 0 CCABRO [NH3+]CC(=O)NC[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000079392799 388995130 /nfs/dbraw/zinc/99/51/30/388995130.db2.gz AQXWAKLIFDKBSS-ZDUSSCGKSA-N 1 0 291.351 0.863 40 0 CCABRO [NH3+]CC(=O)NC[C@H]1CCCN1C(=O)OCc1ccccc1 ZINC000079392795 388995441 /nfs/dbraw/zinc/99/54/41/388995441.db2.gz AQXWAKLIFDKBSS-CYBMUJFWSA-N 1 0 291.351 0.863 40 0 CCABRO O=C(N[C@H]1CC[N@@H+](CCO)C1)OCc1ccccc1 ZINC000079410853 388996289 /nfs/dbraw/zinc/99/62/89/388996289.db2.gz CHYMMDHDBBUODY-ZDUSSCGKSA-N 1 0 264.325 0.979 40 0 CCABRO COc1nccnc1CN(C(=O)[C@H](C)[NH3+])C(C)C ZINC000079435750 388997322 /nfs/dbraw/zinc/99/73/22/388997322.db2.gz DRAPMXJSPWETKG-VIFPVBQESA-N 1 0 252.318 0.569 40 0 CCABRO c1cnc(N2C[C@@H]3C[N@H+](C[C@@H]4CCOC4)C[C@@H]3C2)nc1 ZINC000096182423 389048435 /nfs/dbraw/zinc/04/84/35/389048435.db2.gz GTKFLFDMTLTOMO-MELADBBJSA-N 1 0 274.368 0.881 40 0 CCABRO C[N@@H+]1CC[C@@]2(C1)CCC[C@@H](CNS(C)(=O)=O)O2 ZINC000096216936 389052895 /nfs/dbraw/zinc/05/28/95/389052895.db2.gz NLBPNKFGLOSQLE-WDEREUQCSA-N 1 0 262.375 0.179 40 0 CCABRO c1ccc(NC[C@H]2CO[C@@]3(C2)C[NH2+]CCOC3)nc1 ZINC000096240669 389055184 /nfs/dbraw/zinc/05/51/84/389055184.db2.gz ITBFLGIOFHPMNO-JSGCOSHPSA-N 1 0 263.341 0.889 40 0 CCABRO O=C1C[C@H]2[C@@H](CC[N@@H+]2Cc2ccsc2)N1CCO ZINC000096245864 389056539 /nfs/dbraw/zinc/05/65/39/389056539.db2.gz UYTOVBAKTMYHLU-NEPJUHHUSA-N 1 0 266.366 0.916 40 0 CCABRO Cc1nc2c(c(NC3CC3)n1)CC[N@H+](CCO)CC2 ZINC000096254942 389057430 /nfs/dbraw/zinc/05/74/30/389057430.db2.gz FEGNXWIIVFBBKJ-UHFFFAOYSA-N 1 0 262.357 0.752 40 0 CCABRO COc1ccc(C[NH2+]C[C@H]2Cn3ccnc3CO2)cn1 ZINC000096296279 389058718 /nfs/dbraw/zinc/05/87/18/389058718.db2.gz GYLMWCREOACWDM-LBPRGKRZSA-N 1 0 274.324 0.975 40 0 biogenic,in-vitro CCABRO [NH3+]C1(Cc2cc(C(=O)N3CCCCC3)on2)COC1 ZINC000096296166 389058947 /nfs/dbraw/zinc/05/89/47/389058947.db2.gz KYNIADXGLCOPRT-UHFFFAOYSA-N 1 0 265.313 0.571 40 0 biogenic,in-vitro CCABRO CN(CC(=O)N[C@H]1CCC[NH2+]C1)C(=O)OC(C)(C)C ZINC000096523445 389064203 /nfs/dbraw/zinc/06/42/03/389064203.db2.gz NVXPQRWMMARYPK-JTQLQIEISA-N 1 0 271.361 0.722 40 0 CCABRO [NH3+][C@H]1CCN(c2nccn(Cc3cccc(F)c3)c2=O)C1 ZINC000096530607 389065335 /nfs/dbraw/zinc/06/53/35/389065335.db2.gz XURDNQMGJJEKBM-ZDUSSCGKSA-N 1 0 288.326 0.968 40 0 CCABRO CNC(=O)[C@@H]1CCO[C@@H]2CC[N@H+](CC3CCOCC3)C[C@H]21 ZINC000096043332 389043949 /nfs/dbraw/zinc/04/39/49/389043949.db2.gz KFKISTRUYNHLAP-QLFBSQMISA-N 1 0 296.411 0.886 40 0 CCABRO CCNC(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)NC)C1CC1 ZINC000096113110 389045059 /nfs/dbraw/zinc/04/50/59/389045059.db2.gz ZWABZPGUHGVDKX-WDEREUQCSA-N 1 0 253.346 0.112 40 0 biogenic,in-vitro CCABRO Cc1ccc(S(=O)(=O)[C@@H]2C[C@@]2(C[NH3+])CO)cc1 ZINC000217988439 389135747 /nfs/dbraw/zinc/13/57/47/389135747.db2.gz DTABIPZCLINBAH-VXGBXAGGSA-N 1 0 255.339 0.478 40 0 CCABRO O=C(O[C@H]1C[C@H]2[NH2+][C@@H](C1)[C@@H]1O[C@@H]12)[C@@H](CO)c1ccccc1 ZINC000238775119 389200493 /nfs/dbraw/zinc/20/04/93/389200493.db2.gz MOYZEMOPQDTDHA-UJOWSUJOSA-N 1 0 289.331 0.576 40 0 CCABRO COC[C@]1(C[NH3+])[C@@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O ZINC000242718233 389202968 /nfs/dbraw/zinc/20/29/68/389202968.db2.gz XGVRTCXARCJYJY-YNEHKIRRSA-N 1 0 287.356 0.928 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1([NH3+])CO ZINC000242728101 389203016 /nfs/dbraw/zinc/20/30/16/389203016.db2.gz YSYPYTMKEPOEGV-YNEHKIRRSA-N 1 0 269.366 0.585 40 0 CCABRO CCCC[N@H+](C)C[C@@H]1OC[C@H](NC(=O)NCCC)[C@H]1O ZINC000514288512 390466022 /nfs/dbraw/zinc/46/60/22/390466022.db2.gz GVAXIRDXOKIDKQ-RWMBFGLXSA-N 1 0 287.404 0.556 40 0 biogenic,in-vitro CCABRO COCC(=O)N1CCN2[C@@H](C1)C[N@H+](CC(C)C)CC2(C)C ZINC000514288783 390466177 /nfs/dbraw/zinc/46/61/77/390466177.db2.gz DZEZWXGNOJLHPT-CQSZACIVSA-N 1 0 297.443 0.896 40 0 biogenic,in-vitro CCABRO COC[C@]1(C(=O)N2CC[C@H](C)[C@@H](OC)C2)CC[NH2+]C1 ZINC000261587813 285476699 /nfs/dbraw/zinc/47/66/99/285476699.db2.gz JRANFMRNFMEOTP-OBJOEFQTSA-N 1 0 270.373 0.496 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)C[NH3+] ZINC000218510451 286629053 /nfs/dbraw/zinc/62/90/53/286629053.db2.gz CFJNUHLWRHXHON-AXFHLTTASA-N 1 0 274.773 0.507 40 0 CCABRO CCn1c(=O)c2ccccc2n(CC[NH+](C)C)c1=O ZINC000005508773 170105601 /nfs/dbraw/zinc/10/56/01/170105601.db2.gz WKQIAONADYHRJO-UHFFFAOYSA-N 1 0 261.325 0.745 40 0 CCABRO C[NH+](C)CCNC(=O)c1cccc(CN2CCOCC2)c1 ZINC000022513604 171389266 /nfs/dbraw/zinc/38/92/66/171389266.db2.gz ZSBUJJAPMYVXNJ-UHFFFAOYSA-N 1 0 291.395 0.810 40 0 CCABRO O=C1c2ccccc2C(=O)N1CCCN1CCC[NH2+]CC1 ZINC000044367792 175168094 /nfs/dbraw/zinc/16/80/94/175168094.db2.gz QIXVAYRYRYUJDP-UHFFFAOYSA-N 1 0 287.363 0.968 40 0 CCABRO CN(C)C(=O)[C@@H]1C[N@H+](C)CCN1Cc1ccncc1 ZINC000072367937 176382848 /nfs/dbraw/zinc/38/28/48/176382848.db2.gz QMPNGAZIHAWSKC-ZDUSSCGKSA-N 1 0 262.357 0.286 40 0 CCABRO COCCNC(=O)c1ccnc(C2CC[NH2+]CC2)c1 ZINC000072387033 176392867 /nfs/dbraw/zinc/39/28/67/176392867.db2.gz NULOERHCXMXMIF-UHFFFAOYSA-N 1 0 263.341 0.925 40 0 CCABRO [NH3+]C[C@@H]1CCN(Cc2ccccc2F)S1(=O)=O ZINC000222536746 544821563 /nfs/dbraw/zinc/82/15/63/544821563.db2.gz ZUQGJXLKXHSFFN-JTQLQIEISA-N 1 0 258.318 0.689 40 0 CCABRO O=C(C[C@H]1COC2(C1)CC[NH2+]CC2)N1CCOCC1 ZINC000096157303 260563752 /nfs/dbraw/zinc/56/37/52/260563752.db2.gz FOPDVZPGGRKKBY-GFCCVEGCSA-N 1 0 268.357 0.394 40 0 CCABRO CC(=O)N(C1CC1)[C@H]1CC[C@H](NC(=O)C[NH3+])CC1 ZINC000242750573 261271070 /nfs/dbraw/zinc/27/10/70/261271070.db2.gz ZTVNEOBASCHODV-XYPYZODXSA-N 1 0 253.346 0.383 40 0 CCABRO Fc1cnc(N[C@H]2CO[C@]3(C2)CCC[NH2+]C3)nc1 ZINC000096223717 265334252 /nfs/dbraw/zinc/33/42/52/265334252.db2.gz DFEUIRFJYZACNH-PWSUYJOCSA-N 1 0 252.293 0.939 40 0 CCABRO CSC1(SC2=[NH+]CCN2)SC2(NCCN2)S1 ZINC000022912970 278126414 /nfs/dbraw/zinc/12/64/14/278126414.db2.gz XCQBEENDHMMMRU-UHFFFAOYSA-N 1 0 294.496 0.937 40 0 in-vitro CCABRO CC(C)(C)OC(=O)N[C@@H]1[C@H]2C[NH2+]C[C@@H]1CS(=O)(=O)C2 ZINC000100558585 278441178 /nfs/dbraw/zinc/44/11/78/278441178.db2.gz IBPAVAZYFVZODY-MYJAWHEDSA-N 1 0 290.385 0.144 40 0 CCABRO C[NH+](C)[C@H]1COC2(C1)CCN(S(=O)(=O)C1CC1)CC2 ZINC000096047934 289395539 /nfs/dbraw/zinc/39/55/39/289395539.db2.gz SIUVWJISYIXJFZ-LLVKDONJSA-N 1 0 288.413 0.664 40 0 CCABRO Cc1ccc(CNC(=O)C(=O)NCC[NH+](C)C)cc1 ZINC000008372435 533974137 /nfs/dbraw/zinc/97/41/37/533974137.db2.gz JTTKGCRIFCLYON-UHFFFAOYSA-N 1 0 263.341 0.289 40 0 CCABRO CCCn1cc(N)c(C(=O)NCC[NH+](CC)CC)n1 ZINC000685936758 570388452 /nfs/dbraw/zinc/38/84/52/570388452.db2.gz WCEOMHYNDGZUDW-UHFFFAOYSA-N 1 0 267.377 0.947 40 0 CCABRO C[C@H]1CCCC[C@@H]1NC(=O)C(=O)NCC[NH+](C)C ZINC000170387644 230395158 /nfs/dbraw/zinc/39/51/58/230395158.db2.gz UWDCWEATAUTYKN-QWRGUYRKSA-N 1 0 255.362 0.359 40 0 CCABRO O=C(NC[C@@H]1CC[C@@]2(C[NH2+]CCOC2)O1)c1cccnc1 ZINC000096052389 185074071 /nfs/dbraw/zinc/07/40/71/185074071.db2.gz SGLRJNAUPFIAPZ-ZFWWWQNUSA-N 1 0 291.351 0.349 40 0 CCABRO CCS(=O)(=O)N1C[C@H]2C[N@H+](Cc3ccccn3)C[C@H]2C1 ZINC000096053837 185075412 /nfs/dbraw/zinc/07/54/12/185075412.db2.gz UYMBLFJKFQJDIB-BETUJISGSA-N 1 0 295.408 0.795 40 0 CCABRO O=C(NC[C@H](O)c1cccc(F)c1)[C@H]1CCC[NH2+]1 ZINC000095097971 349590824 /nfs/dbraw/zinc/59/08/24/349590824.db2.gz BRRINPPWOFRMII-NEPJUHHUSA-N 1 0 252.289 0.727 40 0 CCABRO CN(C)C(=O)N1CC2(CC[NH2+]CC2)[C@@]2(CCN(C)C2=O)C1 ZINC000306129454 201841679 /nfs/dbraw/zinc/84/16/79/201841679.db2.gz IDTNUTOGYTVFLS-HNNXBMFYSA-N 1 0 294.399 0.202 40 0 CCABRO CCc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 ZINC000001673584 347959474 /nfs/dbraw/zinc/95/94/74/347959474.db2.gz INLYYXLPQFTQLY-UHFFFAOYSA-N 1 0 279.389 0.862 40 0 in-vitro CCABRO Cn1c2[nH]c(SCC[NH+](C)C)nc2c(=S)n(C)c1=O ZINC000001657076 347960043 /nfs/dbraw/zinc/96/00/43/347960043.db2.gz IJFJFRPLZGPBSN-UHFFFAOYSA-N 1 0 299.425 0.983 40 0 CCABRO O=S(=O)(NC1CC[NH2+]CC1)c1cccc(F)c1 ZINC000019262032 348059111 /nfs/dbraw/zinc/05/91/11/348059111.db2.gz MOSUEWLDKZAZPW-UHFFFAOYSA-N 1 0 258.318 0.856 40 0 CCABRO Cn1nccc1C[NH+]1CCC2(CCC(=O)NC2)CC1 ZINC000108527981 186220729 /nfs/dbraw/zinc/22/07/29/186220729.db2.gz YLDHCDUCJMVKPG-UHFFFAOYSA-N 1 0 262.357 0.912 40 0 CCABRO O=S(=O)(Cc1noc(C2C[NH2+]C2)n1)c1ccccc1 ZINC000169676229 350838530 /nfs/dbraw/zinc/83/85/30/350838530.db2.gz LVSGYIBBXBWVLS-UHFFFAOYSA-N 1 0 279.321 0.730 40 0 CCABRO CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C[NH3+])CO ZINC000218435558 351958391 /nfs/dbraw/zinc/95/83/91/351958391.db2.gz CWZBZKGEOPPSMZ-GRYCIOLGSA-N 1 0 273.329 0.274 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(N)C[NH3+] ZINC000218508142 351959052 /nfs/dbraw/zinc/95/90/52/351959052.db2.gz VUQCUJWKPOMWSJ-AVGNSLFASA-N 1 0 268.382 0.552 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1([NH3+])CO ZINC000218545090 351960077 /nfs/dbraw/zinc/96/00/77/351960077.db2.gz HRSUERBBNBWIPD-TUAOUCFPSA-N 1 0 273.329 0.416 40 0 CCABRO CNC(=O)CC[C@]1(O)CCC[N@H+](Cc2c(C)n[nH]c2C)C1 ZINC000585277292 359258138 /nfs/dbraw/zinc/25/81/38/359258138.db2.gz TYLMQNJVPFQZMZ-OAHLLOKOSA-N 1 0 294.399 0.880 40 0 CCABRO CCn1cncc1C[N@H+]1C[C@H](OC)[C@@H](CC(=O)NC)C1 ZINC000585276087 359258599 /nfs/dbraw/zinc/25/85/99/359258599.db2.gz LTHKEFLZVKYBNX-AAEUAGOBSA-N 1 0 280.372 0.486 40 0 CCABRO CN(C)C(=O)[C@H]1CN(C)CC[N@H+](CC2(O)CCCC2)C1 ZINC000585282510 359259221 /nfs/dbraw/zinc/25/92/21/359259221.db2.gz FLKCLQNUPFQLCT-ZDUSSCGKSA-N 1 0 283.416 0.243 40 0 CCABRO Cc1snnc1C(=O)N1C[C@@H]2COC[C@]2(C[NH+](C)C)C1 ZINC000585108250 359248869 /nfs/dbraw/zinc/24/88/69/359248869.db2.gz DTHLZGWDAGIUIZ-MFKMUULPSA-N 1 0 296.396 0.497 40 0 CCABRO Cc1noc(C)c1C[N@H+]1CCOC[C@]2(CC(=O)N(C)C2)C1 ZINC000585104450 359249470 /nfs/dbraw/zinc/24/94/70/359249470.db2.gz NHVQELTUEYZIOR-HNNXBMFYSA-N 1 0 293.367 0.972 40 0 CCABRO C[N@H+](CC(=O)N1CCC[C@]1(CO)CC(N)=O)C1CCCC1 ZINC000585277782 359259735 /nfs/dbraw/zinc/25/97/35/359259735.db2.gz LIGJNCSKVLBPAZ-OAHLLOKOSA-N 1 0 297.399 0.090 40 0 CCABRO C[N@H+](CC(=O)N1CCC[C@@]1(CO)CC(N)=O)C1CCCC1 ZINC000585277779 359259895 /nfs/dbraw/zinc/25/98/95/359259895.db2.gz LIGJNCSKVLBPAZ-HNNXBMFYSA-N 1 0 297.399 0.090 40 0 CCABRO Cc1ccc(C[C@H]2[C@@H](O)CCCN2C(=O)C[NH3+])cc1 ZINC000585273311 359256982 /nfs/dbraw/zinc/25/69/82/359256982.db2.gz BUZACJXLSGBSCD-KBPBESRZSA-N 1 0 262.353 0.848 40 0 CCABRO O[C@@H]1COC[C@@H](C[NH2+]Cc2ccc3nccnc3c2)[C@@H]1O ZINC000585287331 359260412 /nfs/dbraw/zinc/26/04/12/359260412.db2.gz XZGRWHMBMNWPMS-DFBGVHRSSA-N 1 0 289.335 0.088 40 0 CCABRO C[NH+](C)[C@@H]1[C@@H](O)[C@H](Oc2ccccc2)C[C@H]1NC(N)=O ZINC000257206928 190011607 /nfs/dbraw/zinc/01/16/07/190011607.db2.gz BFNHNBSUEJDUOR-NDBYEHHHSA-N 1 0 279.340 0.166 40 0 CCABRO COc1ccc(C(=O)N2CC[C@@](O)(C[NH+](C)C)C2)cc1F ZINC000257208898 190012604 /nfs/dbraw/zinc/01/26/04/190012604.db2.gz BNZWIPDQURPTGU-OAHLLOKOSA-N 1 0 296.342 0.973 40 0 CCABRO Nc1nccnc1[C@H]1CN(C(=O)C2([NH3+])CCCC2)CCO1 ZINC000257243868 190018871 /nfs/dbraw/zinc/01/88/71/190018871.db2.gz IIXMZBJODRAJQT-SNVBAGLBSA-N 1 0 291.355 0.230 40 0 CCABRO Cc1cc(-c2cnn(CCO)c2[C@H]2C[NH2+]CCO2)on1 ZINC000257265246 190023472 /nfs/dbraw/zinc/02/34/72/190023472.db2.gz LXVUMNDZEGGTDA-GFCCVEGCSA-N 1 0 278.312 0.500 40 0 CCABRO Cc1noc(C)c1C(=O)N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000257311009 190031821 /nfs/dbraw/zinc/03/18/21/190031821.db2.gz UHNXQZFFEGFINW-CYBMUJFWSA-N 1 0 267.329 0.430 40 0 CCABRO Cc1c[nH]c([C@H]2CC[N@H+](CC(=O)N3CCOCC3)C2)n1 ZINC000257298911 190028921 /nfs/dbraw/zinc/02/89/21/190028921.db2.gz RNUSJEYNEAJRTB-LBPRGKRZSA-N 1 0 278.356 0.366 40 0 CCABRO C[NH+](C)C[C@]1(O)CCN(C(=O)Cc2ccccc2F)C1 ZINC000257321575 190033548 /nfs/dbraw/zinc/03/35/48/190033548.db2.gz WCFFMAZSITWZNY-OAHLLOKOSA-N 1 0 280.343 0.893 40 0 CCABRO CC(=O)N1CCO[C@@]2(CCC[N@H+](C[C@@H]3CCOC3)C2)C1 ZINC000096268783 256839762 /nfs/dbraw/zinc/83/97/62/256839762.db2.gz UYVWESKNGUPQHN-LSDHHAIUSA-N 1 0 282.384 0.736 40 0 CCABRO C[NH2+]Cc1cnc(N2CCN(C(C)=O)CC2)cc1C ZINC000072223744 388960409 /nfs/dbraw/zinc/96/04/09/388960409.db2.gz VOAFWWZUNCPSTE-UHFFFAOYSA-N 1 0 262.357 0.778 40 0 CCABRO CC(C)(CO)[NH2+]Cc1cnc(N2CCCC2)nc1 ZINC000062717789 388939747 /nfs/dbraw/zinc/93/97/47/388939747.db2.gz NMTRICCLNQNSCT-UHFFFAOYSA-N 1 0 250.346 0.937 40 0 CCABRO C[C@H]([NH3+])C(=O)N1CCC[C@@H]1CNC(=O)OC(C)(C)C ZINC000079409451 388996063 /nfs/dbraw/zinc/99/60/63/388996063.db2.gz GHBGBXLKTXKEGT-VHSXEESVSA-N 1 0 271.361 0.849 40 0 CCABRO CC(=O)N(CC1CCN(C(=O)[C@H](C)[NH3+])CC1)C1CC1 ZINC000079417806 388996258 /nfs/dbraw/zinc/99/62/58/388996258.db2.gz STXWPVUPPGWRDL-JTQLQIEISA-N 1 0 267.373 0.583 40 0 CCABRO CC(=O)N(C[C@H]1CCCN(C(=O)C[NH3+])C1)C(C)C ZINC000079417381 388996388 /nfs/dbraw/zinc/99/63/88/388996388.db2.gz WJNFVCBEPFDNJT-LBPRGKRZSA-N 1 0 255.362 0.441 40 0 CCABRO COc1nccnc1CN(C(=O)[C@H](C)[NH3+])C1CC1 ZINC000079435754 388997277 /nfs/dbraw/zinc/99/72/77/388997277.db2.gz PMVHPGHDFTZHMG-QMMMGPOBSA-N 1 0 250.302 0.323 40 0 CCABRO COCCN1C(=O)CC[C@@H]2[C@H]1CC[N@@H+]2Cc1cnn(C)c1 ZINC000096186222 389048497 /nfs/dbraw/zinc/04/84/97/389048497.db2.gz MEUXUPHFHGKVSS-ZIAGYGMSSA-N 1 0 292.383 0.632 40 0 CCABRO CC(=O)N1CCC2(CC1)COCCN2CC[NH+](C)C ZINC000096226188 389054380 /nfs/dbraw/zinc/05/43/80/389054380.db2.gz REYLQEGSWCITNC-UHFFFAOYSA-N 1 0 269.389 0.261 40 0 CCABRO CN1c2ccccc2[C@@]2(CCN(C(=O)C[NH+](C)C)C2)C1=O ZINC000096244810 389056270 /nfs/dbraw/zinc/05/62/70/389056270.db2.gz LVHWWVXQIVGTII-INIZCTEOSA-N 1 0 287.363 0.695 40 0 CCABRO C[N@@H+]1CC[C@@]2(c3ccccc3)CCN(C(=O)CO)C[C@H]12 ZINC000096251833 389056712 /nfs/dbraw/zinc/05/67/12/389056712.db2.gz NRQUUXVQTZALHV-HOCLYGCPSA-N 1 0 274.364 0.853 40 0 CCABRO COc1ccccc1C1=N[C@]2(CCC[NH2+]C2)NC1=O ZINC000096516420 389062705 /nfs/dbraw/zinc/06/27/05/389062705.db2.gz NCEWPWBEBLCSOO-CQSZACIVSA-N 1 0 259.309 0.694 40 0 CCABRO [NH3+][C@H]1CCN(c2nccn(-c3cccc(F)c3)c2=O)C1 ZINC000096530583 389065343 /nfs/dbraw/zinc/06/53/43/389065343.db2.gz AHPAFDODUVCNAY-NSHDSACASA-N 1 0 274.299 0.909 40 0 CCABRO CN(C)C(=O)CN1C(=O)CC[C@@H]2[C@H]1CC[N@@H+]2CC1CC1 ZINC000096056542 389045277 /nfs/dbraw/zinc/04/52/77/389045277.db2.gz FNAFVIQVYPTAAK-CHWSQXEVSA-N 1 0 279.384 0.550 40 0 CCABRO CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2([NH3+])CO)cc1 ZINC000242463595 389201984 /nfs/dbraw/zinc/20/19/84/389201984.db2.gz DFKMVCJFEHZUEU-RDBSUJKOSA-N 1 0 283.393 0.839 40 0 CCABRO Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2([NH3+])CO)cc1 ZINC000242688401 389202697 /nfs/dbraw/zinc/20/26/97/389202697.db2.gz VPGRLJSUJARDSN-WOPDTQHZSA-N 1 0 255.339 0.195 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1([NH3+])CO ZINC000252514972 389264597 /nfs/dbraw/zinc/26/45/97/389264597.db2.gz FOMFHAUXNVGRLJ-JHJVBQTASA-N 1 0 285.365 0.286 40 0 CCABRO O=C(C[NH+]1CCCC1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257246719 389269668 /nfs/dbraw/zinc/26/96/68/389269668.db2.gz IVMYTALNTKERJY-JSGCOSHPSA-N 1 0 268.357 0.225 40 0 CCABRO CN(C)S(=O)(=O)c1ccc(N2CCC([NH3+])CC2)cc1 ZINC000035348895 134792267 /nfs/dbraw/zinc/79/22/67/134792267.db2.gz LXZHNSDFVHUMQO-UHFFFAOYSA-N 1 0 283.397 0.864 40 0 CCABRO CC1(C)O[C@@H]2[C@@H]3OC(C)(C)O[C@H]3[C@H](C[NH3+])O[C@H]2O1 ZINC000003851455 169916930 /nfs/dbraw/zinc/91/69/30/169916930.db2.gz AVTBCTQHGBMWTA-OEZYJKACSA-N 1 0 259.302 0.342 40 0 CCABRO O=c1nc(C[NH2+]CCO)[nH]c2sc3c(c21)CCCC3 ZINC000008648958 170343952 /nfs/dbraw/zinc/34/39/52/170343952.db2.gz NYNPYTCYRZIEKB-UHFFFAOYSA-N 1 0 279.365 0.945 40 0 CCABRO COc1ccc(S(=O)(=O)NCC[NH+](C)C)cc1C ZINC000010111612 170397671 /nfs/dbraw/zinc/39/76/71/170397671.db2.gz GAYZQNHWGXGFAO-UHFFFAOYSA-N 1 0 272.370 0.844 40 0 CCABRO C[NH+](C)CCNC(=O)[C@H]1COc2ccccc2O1 ZINC000010111587 170397853 /nfs/dbraw/zinc/39/78/53/170397853.db2.gz HTMRANFGRNCGSP-GFCCVEGCSA-N 1 0 250.298 0.504 40 0 CCABRO O[C@@H]1[C@@H](Oc2ccccc2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]CC1CC1 ZINC000020463717 171209439 /nfs/dbraw/zinc/20/94/39/171209439.db2.gz NTFPIQAWEUUWKS-IBEHDNSVSA-N 1 0 291.347 0.918 40 0 biogenic,in-vitro CCABRO CCOc1cc(CNCC[NH2+]CCO)ccc1OC ZINC000022076062 171352254 /nfs/dbraw/zinc/35/22/54/171352254.db2.gz XHXVRGNIQFNNKK-UHFFFAOYSA-N 1 0 268.357 0.765 40 0 CCABRO O=C(C[NH2+]CCCN1CCOCC1)Nc1ccccc1 ZINC000035311503 172122260 /nfs/dbraw/zinc/12/22/60/172122260.db2.gz KZUQZTAMYLGJLE-UHFFFAOYSA-N 1 0 277.368 0.937 40 0 CCABRO Cc1ccc2c(c1)c(CC[NH3+])c(S(N)(=O)=O)n2C ZINC000045329229 175360253 /nfs/dbraw/zinc/36/02/53/175360253.db2.gz KJXFORSEFPWVKX-UHFFFAOYSA-N 1 0 267.354 0.635 40 0 CCABRO CC(C)(O)C[NH2+][C@@H]1[C@@H](c2ccccc2)C[C@@H](O)[C@H]1O ZINC000072321638 176368819 /nfs/dbraw/zinc/36/88/19/176368819.db2.gz WIQGROHCFFFQNJ-AAVRWANBSA-N 1 0 265.353 0.625 40 0 biogenic,in-vitro CCABRO CNc1cc(C2CC[NH+](CCO)CC2)nc(C)n1 ZINC000072359938 176376685 /nfs/dbraw/zinc/37/66/85/176376685.db2.gz DLXVEBXPDOBFNV-UHFFFAOYSA-N 1 0 250.346 0.998 40 0 CCABRO CNc1ccc(C[C@@H]2CCC[N@H+](CC(N)=O)C2)nn1 ZINC000072387245 176392728 /nfs/dbraw/zinc/39/27/28/176392728.db2.gz SBDXZRKXPGPNEW-JTQLQIEISA-N 1 0 263.345 0.258 40 0 CCABRO C[C@H]([NH3+])C(=O)N1CC[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000079409447 177481820 /nfs/dbraw/zinc/48/18/20/177481820.db2.gz NYTITAFHEWPAIL-DTWKUNHWSA-N 1 0 257.334 0.459 40 0 CCABRO CO[C@@H]1[C@@H](C)[C@@H]([NH2+]CCS(=O)(=O)N(C)C)C12CCC2 ZINC000575222703 335083401 /nfs/dbraw/zinc/08/34/01/335083401.db2.gz PGFUWLDRHORZER-QJPTWQEYSA-N 1 0 290.429 0.671 40 0 CCABRO O=C(NC[C@@H]1CC[C@H]2[NH2+]CCO[C@@H]21)c1ccco1 ZINC000096250288 265347255 /nfs/dbraw/zinc/34/72/55/265347255.db2.gz BQSNSVHNVGFPOD-HOSYDEDBSA-N 1 0 250.298 0.776 40 0 CCABRO CC(=O)N(C1CC1)[C@H]1CCCC[C@@H]1NC(=O)C[NH3+] ZINC000079417468 277968771 /nfs/dbraw/zinc/96/87/71/277968771.db2.gz UYGZFZAHCYTKKM-RYUDHWBXSA-N 1 0 253.346 0.383 40 0 CCABRO CC(C)c1ccccc1OC[C@@H](O)C[NH+](CCO)CCO ZINC000002694342 278060624 /nfs/dbraw/zinc/06/06/24/278060624.db2.gz SLJMWASOQYJUTM-AWEZNQCLSA-N 1 0 297.395 0.836 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1([NH3+])CO ZINC000218492209 278117207 /nfs/dbraw/zinc/11/72/07/278117207.db2.gz YCFCQWGIZJQVDB-MXWKQRLJSA-N 1 0 259.302 0.026 40 0 CCABRO CCN(C(C)=O)[C@H]1CCN(C(=O)[C@@H]([NH3+])C(C)C)C1 ZINC000079417935 279013929 /nfs/dbraw/zinc/01/39/29/279013929.db2.gz UWKMDBAWZMAOSO-RYUDHWBXSA-N 1 0 255.362 0.439 40 0 CCABRO Cn1cc(NC(=O)CN2CCC[C@H]([NH+]3CCCC3)C2)cn1 ZINC000019656121 279342606 /nfs/dbraw/zinc/34/26/06/279342606.db2.gz NPUUIVDREROUIL-AWEZNQCLSA-N 1 0 291.399 0.919 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(C[NH3+])CO ZINC000218379730 280028577 /nfs/dbraw/zinc/02/85/77/280028577.db2.gz PYTQDOJNELBUHW-MGPQQGTHSA-N 1 0 283.393 0.833 40 0 CCABRO C(CN1CC[NH2+][C@H]2CCCC[C@@H]21)N1CCOCC1 ZINC000225711744 333182263 /nfs/dbraw/zinc/18/22/63/333182263.db2.gz BSDCLFBMYRIFAH-KBPBESRZSA-N 1 0 253.390 0.535 40 0 CCABRO CCCC(=O)NCCC[NH2+][C@H]1CCS(=O)(=O)C1 ZINC000217348616 567927398 /nfs/dbraw/zinc/92/73/98/567927398.db2.gz POXUJJSFIKFOKQ-JTQLQIEISA-N 1 0 262.375 0.070 40 0 CCABRO O=C1COC2(CC[NH+](Cc3cccnc3)CC2)CN1 ZINC000096062125 185082316 /nfs/dbraw/zinc/08/23/16/185082316.db2.gz VXRGAMAIYZJTBN-UHFFFAOYSA-N 1 0 261.325 0.563 40 0 CCABRO CNC(=O)C[C@@H]1COC[C@H]2C[N@H+](Cc3cc(C)on3)C[C@H]21 ZINC000096065273 185083947 /nfs/dbraw/zinc/08/39/47/185083947.db2.gz KTQUCLBLUOAVQU-BZPMIXESSA-N 1 0 293.367 0.814 40 0 CCABRO [NH3+]CCCc1nc(CC(=O)N2CCCCC2)no1 ZINC000095095752 349589994 /nfs/dbraw/zinc/58/99/94/349589994.db2.gz KUWNVHQJGOBPDH-UHFFFAOYSA-N 1 0 252.318 0.516 40 0 CCABRO O=c1c(N2CC[NH2+]CC2)nccn1-c1cccc(F)c1 ZINC000096530486 136521092 /nfs/dbraw/zinc/52/10/92/136521092.db2.gz VCCMBDXLIOOBGU-UHFFFAOYSA-N 1 0 274.299 0.781 40 0 CCABRO COC(=O)C1[C@@H](c2ccc(F)cc2)[C@@H](C(=O)OC)O[N+]1=O ZINC000001590409 347957827 /nfs/dbraw/zinc/95/78/27/347957827.db2.gz VUITYFPNLLNYLX-KOLCDFICSA-N 1 0 297.238 0.520 40 0 CCABRO CC[C@@H](OC[C@H](O)C[NH+](CCO)CCO)c1ccccc1 ZINC000002694621 347970467 /nfs/dbraw/zinc/97/04/67/347970467.db2.gz PPWHLKIGYGRXGC-HZPDHXFCSA-N 1 0 297.395 0.802 40 0 CCABRO COc1ccccc1C1=NO[C@H](C(=O)NCC[NH+](C)C)C1 ZINC000036615423 348167591 /nfs/dbraw/zinc/16/75/91/348167591.db2.gz ZECKZPTUWLSEPE-AWEZNQCLSA-N 1 0 291.351 0.866 40 0 CCABRO O[C@@H](COc1ccc(F)cc1)CN1CCC[NH2+]CC1 ZINC000064875895 348706081 /nfs/dbraw/zinc/70/60/81/348706081.db2.gz IWPYHWKIAOZPOF-CYBMUJFWSA-N 1 0 268.332 0.861 40 0 CCABRO OC[C@H]1CCC[N@H+](Cc2cnc(N3CCOCC3)nc2)C1 ZINC000072397848 348922547 /nfs/dbraw/zinc/92/25/47/348922547.db2.gz XUHSDOMOYSBWLI-ZDUSSCGKSA-N 1 0 292.383 0.518 40 0 CCABRO O=C1C[C@@H]2[C@@H](CC[N@@H+]2Cc2cccs2)N1CCO ZINC000107251682 186164168 /nfs/dbraw/zinc/16/41/68/186164168.db2.gz FXGCWKRYNKJSIV-VXGBXAGGSA-N 1 0 266.366 0.916 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(C[NH3+])CO ZINC000218024144 351953696 /nfs/dbraw/zinc/95/36/96/351953696.db2.gz ZFBNGVXDRRNQFY-YNEHKIRRSA-N 1 0 269.366 0.525 40 0 CCABRO CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2([NH3+])CO)cc1 ZINC000218495239 351958864 /nfs/dbraw/zinc/95/88/64/351958864.db2.gz DFKMVCJFEHZUEU-MGPQQGTHSA-N 1 0 283.393 0.839 40 0 CCABRO O=C(N[C@@H]1C[N@H+](CC2CC2)[C@@H]2COC[C@H]12)c1cscn1 ZINC000247405395 352413472 /nfs/dbraw/zinc/41/34/72/352413472.db2.gz OHYPWDLPBGMBSK-NQBHXWOUSA-N 1 0 293.392 0.982 40 0 CCABRO c1ncn2c1C[NH2+]C[C@@H]2COCC1CCOCC1 ZINC000247909332 352427031 /nfs/dbraw/zinc/42/70/31/352427031.db2.gz XYPCNWVFPDWPEV-CYBMUJFWSA-N 1 0 251.330 0.971 40 0 CCABRO O=C([C@@H]1CN(c2ccc(F)cc2)CC[NH2+]1)N1CCOCC1 ZINC000257317697 352552695 /nfs/dbraw/zinc/55/26/95/352552695.db2.gz VKVAPPSTOYDXDH-AWEZNQCLSA-N 1 0 293.342 0.463 40 0 CCABRO Cc1nccc(C[C@H]2[C@H]([NH+](C)C)C[C@@H](O)[C@@H]2CO)n1 ZINC000604382617 363193879 /nfs/dbraw/zinc/19/38/79/363193879.db2.gz UZBFIVXMWNTFKB-AAVRWANBSA-N 1 0 265.357 0.247 40 0 biogenic,in-vitro CCABRO [NH3+][C@@H]1C[C@@H](O)[C@H](CO)[C@H]1Cc1ccnc(C2CC2)n1 ZINC000604382119 363193894 /nfs/dbraw/zinc/19/38/94/363193894.db2.gz FMWITBQSMWMOPQ-FDYHWXHSSA-N 1 0 263.341 0.213 40 0 biogenic,in-vitro CCABRO O=C(NCc1ccccn1)[C@@]12CCO[C@@H]1CC[NH2+]C2 ZINC000306122979 354172721 /nfs/dbraw/zinc/17/27/21/354172721.db2.gz ABIBRWJHSRZQSN-TZMCWYRMSA-N 1 0 261.325 0.466 40 0 CCABRO O=C(C[C@@H]1OC[C@H]2C[NH2+]CC[C@H]21)NCc1ccco1 ZINC000306134385 354172779 /nfs/dbraw/zinc/17/27/79/354172779.db2.gz NLMKSWMFJJTSCM-RTXFEEFZSA-N 1 0 264.325 0.910 40 0 CCABRO COC1CC([NH2+]C[C@@H]2CCCC[C@@H]2NS(C)(=O)=O)C1 ZINC000332455024 354676384 /nfs/dbraw/zinc/67/63/84/354676384.db2.gz NGOZSMLWWZNMAW-WTIISPKJSA-N 1 0 290.429 0.861 40 0 CCABRO OCCCNc1nc(NCc2cccnc2)cc(C2CC2)[nH+]1 ZINC000329043087 202164499 /nfs/dbraw/zinc/16/44/99/202164499.db2.gz SRARAHNZYWSRPR-UHFFFAOYSA-N 1 0 299.378 0.999 40 0 CCABRO COC[C@@]1(CC(N)=O)CCC[N@@H+]1Cc1c(C)n[nH]c1C ZINC000585277916 359259139 /nfs/dbraw/zinc/25/91/39/359259139.db2.gz YYQKRNGRWBYEQI-AWEZNQCLSA-N 1 0 280.372 0.883 40 0 CCABRO Cc1ccccc1C[C@@]1(CO)CN(C(=O)C[NH3+])CCO1 ZINC000585277360 359259178 /nfs/dbraw/zinc/25/91/78/359259178.db2.gz VKQUDYSSTLODPX-HNNXBMFYSA-N 1 0 278.352 0.086 40 0 CCABRO COc1ccccc1C[N@@H+]1[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1C(C)C ZINC000585294789 359263495 /nfs/dbraw/zinc/26/34/95/359263495.db2.gz KGQFYXOEIYKXPD-BVUBDWEXSA-N 1 0 295.379 0.618 40 0 CCABRO CCC[N@H+](Cc1c[nH]nc1C)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585292074 359263758 /nfs/dbraw/zinc/26/37/58/359263758.db2.gz WRZHFGIBVNNSMC-UPJWGTAASA-N 1 0 269.345 0.051 40 0 CCABRO NC(=[NH2+])[C@@H]1CCCN1S(=O)(=O)c1ccccc1 ZINC000203556948 189684494 /nfs/dbraw/zinc/68/44/94/189684494.db2.gz ODMLGIFYOXSUFJ-JTQLQIEISA-N 1 0 253.327 0.776 40 0 CCABRO CNC(=O)[C@H]1CN(Cc2ccnn2C(C)C)CC[N@H+](C)C1 ZINC000257218524 190014000 /nfs/dbraw/zinc/01/40/00/190014000.db2.gz DDLCADNXBVJIGF-CYBMUJFWSA-N 1 0 293.415 0.574 40 0 CCABRO COc1ccc(CC(=O)N2CC[C@](O)(C[NH+](C)C)C2)cc1 ZINC000257230780 190015870 /nfs/dbraw/zinc/01/58/70/190015870.db2.gz GDXMHLSMZPGRDI-INIZCTEOSA-N 1 0 292.379 0.763 40 0 CCABRO CNC(=O)[C@H]1CN(Cc2scnc2C)CC[N@H+](C)C1 ZINC000257239944 190017581 /nfs/dbraw/zinc/01/75/81/190017581.db2.gz HRLULCCUQPZGOS-LLVKDONJSA-N 1 0 282.413 0.561 40 0 CCABRO CCc1noc(C)c1C(=O)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257268123 190023734 /nfs/dbraw/zinc/02/37/34/190023734.db2.gz MKIHLSGVNSRLSY-CHWSQXEVSA-N 1 0 293.367 0.827 40 0 CCABRO CNC(=O)[C@@]1(C)CN(C(=O)CCC[NH+]2CCCC2)CCO1 ZINC000257263425 190022615 /nfs/dbraw/zinc/02/26/15/190022615.db2.gz LPWLEEIIEZNDCG-OAHLLOKOSA-N 1 0 297.399 0.226 40 0 CCABRO C[N@@H+]1CCN(C(=O)Cc2ccsc2)C[C@H](C(N)=O)C1 ZINC000257311369 190031969 /nfs/dbraw/zinc/03/19/69/190031969.db2.gz UJCMTFPUSTXIAE-LLVKDONJSA-N 1 0 281.381 0.166 40 0 CCABRO c1cncc(NC[C@H]2CO[C@@]3(C2)C[NH2+]CCOC3)c1 ZINC000096240435 256830011 /nfs/dbraw/zinc/83/00/11/256830011.db2.gz MFWQEITVVREOIW-JSGCOSHPSA-N 1 0 263.341 0.889 40 0 CCABRO COc1ccc([C@H](CO)CC(=O)NCC[NH+](C)C)cc1 ZINC000001757221 388755872 /nfs/dbraw/zinc/75/58/72/388755872.db2.gz DBWBJYRIRDZYAD-ZDUSSCGKSA-N 1 0 280.368 0.839 40 0 CCABRO CC(C)NC(=O)[C@H]1C[NH2+]C[C@@]12Cc1ccccc1C(=O)N2 ZINC000019449876 388793089 /nfs/dbraw/zinc/79/30/89/388793089.db2.gz YJBLCPWSKJXYHV-CJNGLKHVSA-N 1 0 287.363 0.455 40 0 CCABRO CC1CCN(C(=O)[C@@H]2C[NH2+]Cc3cn(C)nc32)CC1 ZINC000019701832 388793691 /nfs/dbraw/zinc/79/36/91/388793691.db2.gz KWTMIORGFOBYQL-GFCCVEGCSA-N 1 0 262.357 0.865 40 0 CCABRO CN(C)C(=O)C[N@@H+]1CC[C@@H](c2ccccc2)[C@H](O)C1 ZINC000012113292 388778628 /nfs/dbraw/zinc/77/86/28/388778628.db2.gz KOGDMSWLNNZHNW-UONOGXRCSA-N 1 0 262.353 0.925 40 0 CCABRO CC1(C)O[C@H]2[C@H](O1)O[C@H](C[NH3+])[C@@H]1OC(C)(C)O[C@H]21 ZINC000039934123 388851341 /nfs/dbraw/zinc/85/13/41/388851341.db2.gz AVTBCTQHGBMWTA-KBDSZGMXSA-N 1 0 259.302 0.342 40 0 CCABRO O=CN1CCC[C@H]1c1ccc(N2CC[NH2+]CC2)nc1 ZINC000072216269 388960596 /nfs/dbraw/zinc/96/05/96/388960596.db2.gz DFHHTLPSUMWQLM-ZDUSSCGKSA-N 1 0 260.341 0.785 40 0 CCABRO CC[NH+](CC)C[C@H]1Cn2ccnc2CN(C(N)=O)C1 ZINC000096188307 389048429 /nfs/dbraw/zinc/04/84/29/389048429.db2.gz IOWBEXWCCCJLRM-NSHDSACASA-N 1 0 265.361 0.735 40 0 CCABRO O=S(=O)(NC[C@@H]1CCC[C@]2(CC[NH2+]C2)O1)C1CC1 ZINC000096208423 389052886 /nfs/dbraw/zinc/05/28/86/389052886.db2.gz ZLBAJZUIFVKYNV-CMPLNLGQSA-N 1 0 274.386 0.369 40 0 CCABRO O=C(c1cccc(F)c1)N1C[C@H]2C[C@@H](C1)[N@H+](CCO)C2 ZINC000096252281 389057223 /nfs/dbraw/zinc/05/72/23/389057223.db2.gz QJTLBAFTTQSELF-FZMZJTMJSA-N 1 0 278.327 0.964 40 0 CCABRO CC(=O)NC[C@H]1C[N@@H+]([C@@H]2CCCC[C@@H]2O)CCO1 ZINC000096485518 389062023 /nfs/dbraw/zinc/06/20/23/389062023.db2.gz BHTDDLBZAFALAN-XQQFMLRXSA-N 1 0 256.346 0.127 40 0 CCABRO Cn1c2ccsc2c(=O)n([C@H]2CC[NH2+]C2)c1=O ZINC000096516028 389062733 /nfs/dbraw/zinc/06/27/33/389062733.db2.gz CYYUGCNYWRSJKB-ZETCQYMHSA-N 1 0 251.311 0.296 40 0 CCABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])C[C@H]1CS(C)(=O)=O ZINC000096525616 389064723 /nfs/dbraw/zinc/06/47/23/389064723.db2.gz KNLOGSRVAIWECG-GZMMTYOYSA-N 1 0 278.374 0.273 40 0 CCABRO [NH3+]C[C@@H]1CCN(Cc2ccc(F)cc2)S1(=O)=O ZINC000222537064 389141996 /nfs/dbraw/zinc/14/19/96/389141996.db2.gz OAZCXWOIEXPVIJ-NSHDSACASA-N 1 0 258.318 0.689 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(N)C[NH3+] ZINC000242723059 389202623 /nfs/dbraw/zinc/20/26/23/389202623.db2.gz YCKXHOVRZDNTML-YNEHKIRRSA-N 1 0 284.381 0.252 40 0 CCABRO CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)C[NH3+])cc1 ZINC000242687709 389202671 /nfs/dbraw/zinc/20/26/71/389202671.db2.gz URMSPROJNFYYJP-UPJWGTAASA-N 1 0 268.382 0.416 40 0 CCABRO CC(=O)N1CC[N@@H+](C2CCCCC2)C[C@H](C(N)=O)C1 ZINC000257254516 389269342 /nfs/dbraw/zinc/26/93/42/389269342.db2.gz KDLDHLQZTSSYJT-GFCCVEGCSA-N 1 0 267.373 0.585 40 0 CCABRO CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(C[NH+](C3CCCC3)C2)C1 ZINC000514290336 390465912 /nfs/dbraw/zinc/46/59/12/390465912.db2.gz XLZSIHGIZSQQAX-HUUCEWRRSA-N 1 0 293.411 0.281 40 0 biogenic,in-vitro CCABRO [NH3+]C1CCN(C2=NS(=O)(=O)c3ccccc32)CC1 ZINC000035055814 397375519 /nfs/dbraw/zinc/37/55/19/397375519.db2.gz SGCHWBBTFUUTFB-UHFFFAOYSA-N 1 0 265.338 0.559 40 0 CCABRO COCC(=O)N1CC2(C1)C[C@H](COC)CC[N@@H+]2C ZINC000306125138 292174966 /nfs/dbraw/zinc/17/49/66/292174966.db2.gz CIAGQJISVDDNBJ-LLVKDONJSA-N 1 0 256.346 0.202 40 0 CCABRO CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)C[NH+](C)C)C2 ZINC000096039434 286153470 /nfs/dbraw/zinc/15/34/70/286153470.db2.gz HSAVIPQNBWKMQR-HIFRSBDPSA-N 1 0 284.400 0.982 40 0 CCABRO COC(=O)c1ccc(N(C)CCC(=O)C[NH3+])cc1 ZINC000001703914 169745700 /nfs/dbraw/zinc/74/57/00/169745700.db2.gz XCCRDAIYAZWLAA-UHFFFAOYSA-N 1 0 250.298 0.827 40 0 CCABRO COc1ccccc1CNC(=O)C(=O)NCCC[NH+](C)C ZINC000009994175 170393096 /nfs/dbraw/zinc/39/30/96/170393096.db2.gz VYSBWLVFMVKZKK-UHFFFAOYSA-N 1 0 293.367 0.379 40 0 CCABRO C[NH+](C)CCCNC(=O)C(=O)NCCc1ccccc1 ZINC000008091116 261387208 /nfs/dbraw/zinc/38/72/08/261387208.db2.gz CJBZXGUMVRNAQW-UHFFFAOYSA-N 1 0 277.368 0.413 40 0 CCABRO O=C(c1ccco1)N1CCC[C@]2(C[NH2+]CCO2)C1 ZINC000096226776 265336135 /nfs/dbraw/zinc/33/61/35/265336135.db2.gz PYSHDDLJKCXFFH-ZDUSSCGKSA-N 1 0 250.298 0.874 40 0 CCABRO COc1ccc2c(c1)OC1(CC[NH2+]CC1)CNC2=O ZINC000019563093 274128717 /nfs/dbraw/zinc/12/87/17/274128717.db2.gz OLJGTLZFQLNIHK-UHFFFAOYSA-N 1 0 262.309 0.940 40 0 CCABRO CC(=O)N(C1CC1)[C@@H]1CCCN(C(=O)[C@H](C)[NH3+])C1 ZINC000079417779 275757962 /nfs/dbraw/zinc/75/79/62/275757962.db2.gz XBRKQERTLYUAJG-JOYOIKCWSA-N 1 0 253.346 0.336 40 0 CCABRO Cn1cc(CN2Cc3nccn3C[C@H](C[NH+](C)C)C2)cn1 ZINC000096059173 276769998 /nfs/dbraw/zinc/76/99/98/276769998.db2.gz BSMYYCZMIIYUFQ-CQSZACIVSA-N 1 0 288.399 0.810 40 0 CCABRO CC(C)(C)OC(=O)N1CCC[C@@H](NC(=O)C[NH3+])C1 ZINC000079390194 277183841 /nfs/dbraw/zinc/18/38/41/277183841.db2.gz UXUUHJYPZNBSOT-SECBINFHSA-N 1 0 257.334 0.461 40 0 CCABRO CC(=O)N(C[C@H]1CCCCN1C(=O)C[NH3+])C1CC1 ZINC000079417451 277974213 /nfs/dbraw/zinc/97/42/13/277974213.db2.gz MVUNGPBRTAOJST-GFCCVEGCSA-N 1 0 253.346 0.337 40 0 CCABRO CN(C)C(=O)N1CCOC[C@]2(C[C@H](C[NH+](C)C)CO2)C1 ZINC000096051968 289203532 /nfs/dbraw/zinc/20/35/32/289203532.db2.gz KQWLFWSXISIVSO-OCCSQVGLSA-N 1 0 285.388 0.337 40 0 CCABRO C(CN1CCOCC1)CN1CC[NH2+][C@H]2CCC[C@@H]21 ZINC000225715300 333182147 /nfs/dbraw/zinc/18/21/47/333182147.db2.gz ORVCYWITVZBLMC-KBPBESRZSA-N 1 0 253.390 0.535 40 0 CCABRO C[NH+](C)CCCNC(=O)c1c(N)cnn1CCF ZINC000685936436 567102994 /nfs/dbraw/zinc/10/29/94/567102994.db2.gz XKSDYMXJJTWIRJ-UHFFFAOYSA-N 1 0 257.313 0.116 40 0 CCABRO COc1ccc([C@H](O[C@H]2CCC[NH2+]C2)C(N)=O)cc1OC ZINC000217521218 567172202 /nfs/dbraw/zinc/17/22/02/567172202.db2.gz ATFQMWMYWMJVRU-FZMZJTMJSA-N 1 0 294.351 0.999 40 0 CCABRO Cc1cc(C)n([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH+](C)C)[C@@H]2O)n1 ZINC000952844959 841564791 /nfs/dbraw/zinc/56/47/91/841564791.db2.gz WPOMFGPXPCZXPH-NJMOYASZSA-N 1 0 267.329 0.087 40 0 biogenic,in-vitro CCABRO c1cnc(NC[C@@H]2CO[C@]3(C2)C[NH2+]CCOC3)nc1 ZINC000096078463 185090391 /nfs/dbraw/zinc/09/03/91/185090391.db2.gz VTVNUXWALIEMIR-DGCLKSJQSA-N 1 0 264.329 0.284 40 0 CCABRO O=C(NCCc1cccs1)[C@@]12C[NH2+]C[C@@H]1COC2 ZINC000096110090 185099652 /nfs/dbraw/zinc/09/96/52/185099652.db2.gz QFFJOIDIZRMMMX-ZWNOBZJWSA-N 1 0 266.366 0.643 40 0 CCABRO Cc1cccc(NC(=O)C[C@@H]2OCCN(CC[NH3+])C2=O)c1 ZINC000008559502 348012729 /nfs/dbraw/zinc/01/27/29/348012729.db2.gz OFLSJXAKKOJMCQ-ZDUSSCGKSA-N 1 0 291.351 0.510 40 0 CCABRO CN(C)CC[NH2+][C@@H]1CCN(Cc2ccccc2F)C[C@H]1O ZINC000019582957 348066072 /nfs/dbraw/zinc/06/60/72/348066072.db2.gz CPHONEXGHMIJDJ-HZPDHXFCSA-N 1 0 295.402 0.912 40 0 CCABRO Cc1nc(N)ncc1C(=O)N(C)CC[NH+]1CCCCC1 ZINC000019656378 348066681 /nfs/dbraw/zinc/06/66/81/348066681.db2.gz HXBVYMRWCYBSFY-UHFFFAOYSA-N 1 0 277.372 0.925 40 0 CCABRO O=c1[nH]c2cc3c(cc2cc1C[NH2+]CCO)OCO3 ZINC000013998427 348031520 /nfs/dbraw/zinc/03/15/20/348031520.db2.gz OJPIWNONNHWXCD-UHFFFAOYSA-N 1 0 262.265 0.339 40 0 CCABRO C[C@H]([NH3+])C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1 ZINC000058040930 348620544 /nfs/dbraw/zinc/62/05/44/348620544.db2.gz VEXJBOWGLMRAJQ-VIFPVBQESA-N 1 0 271.361 0.849 40 0 CCABRO O=C1C[C@@H]2[C@H](CC[N@@H+]2Cc2ccccn2)N1CCO ZINC000107251685 186164506 /nfs/dbraw/zinc/16/45/06/186164506.db2.gz UFOFWZPYYNFKBK-QWHCGFSZSA-N 1 0 261.325 0.249 40 0 CCABRO COc1ccc(OC[C@H]2CN(CCO)CCO2)cc1 ZINC000217492445 351948299 /nfs/dbraw/zinc/94/82/99/351948299.db2.gz LKDMPBZQTZEMRI-CQSZACIVSA-N 1 0 267.325 0.767 40 0 CCABRO CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(C[NH3+])CO ZINC000218440100 351958267 /nfs/dbraw/zinc/95/82/67/351958267.db2.gz MFPVUQGGZJWBJX-GRYCIOLGSA-N 1 0 273.329 0.274 40 0 CCABRO CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1([NH3+])CO ZINC000218498034 351958882 /nfs/dbraw/zinc/95/88/82/351958882.db2.gz XMJWYDCUERUNGV-DCAQKATOSA-N 1 0 259.302 0.026 40 0 CCABRO O[C@@H]1C[C@@](C[NH2+]CC2CC2)(COc2cnccn2)C[C@@H]1O ZINC000225287335 352001365 /nfs/dbraw/zinc/00/13/65/352001365.db2.gz HKPRWEDPBKDTHK-AGGWBTHJSA-N 1 0 293.367 0.357 40 0 biogenic,in-vitro CCABRO O=C(COC[C@@H]1C[NH2+]Cc2cncn21)N1CCCC1 ZINC000247747088 352425232 /nfs/dbraw/zinc/42/52/32/352425232.db2.gz SDGIMFCYBNLYRX-LBPRGKRZSA-N 1 0 264.329 0.166 40 0 CCABRO O=C(C[C@@H]1C[NH2+]Cc2ccnn21)NCCc1ccncc1 ZINC000247863237 352427342 /nfs/dbraw/zinc/42/73/42/352427342.db2.gz NKTQFRHSHROLSU-CQSZACIVSA-N 1 0 285.351 0.671 40 0 CCABRO CCc1nc(C)c(C[N@@H+]2CCC[C@](O)(CCC(N)=O)C2)[nH]1 ZINC000585278848 359259289 /nfs/dbraw/zinc/25/92/89/359259289.db2.gz VZHLMXKPOQXJMV-HNNXBMFYSA-N 1 0 294.399 0.873 40 0 CCABRO NC(=O)CC[N@@H+]1CC[C@@H](O)[C@H](Cc2ccccc2F)C1 ZINC000585274592 359256943 /nfs/dbraw/zinc/25/69/43/359256943.db2.gz LIABWNQSBKICKX-TZMCWYRMSA-N 1 0 280.343 0.926 40 0 CCABRO CC(=O)N1CCC(O)(C[N@@H+](C)[C@H]2CCCC[C@@H]2O)CC1 ZINC000585286828 359260791 /nfs/dbraw/zinc/26/07/91/359260791.db2.gz RBFZKMHYRSVDDL-KBPBESRZSA-N 1 0 284.400 0.595 40 0 CCABRO Cc1cccnc1CN1CC[N@H+](C)C[C@@H](C(=O)N(C)C)C1 ZINC000257211705 190012275 /nfs/dbraw/zinc/01/22/75/190012275.db2.gz BZZWLAQVKZROOS-CQSZACIVSA-N 1 0 290.411 0.842 40 0 CCABRO C[NH+](C)C[C@]1(O)CCN(C(=O)COc2ccccc2F)C1 ZINC000257208774 190012400 /nfs/dbraw/zinc/01/24/00/190012400.db2.gz BNNXZXZSRBBONZ-OAHLLOKOSA-N 1 0 296.342 0.730 40 0 CCABRO [NH3+][C@@H]1C[C@@H](Oc2cccnc2)[C@H](O)[C@H]1N1CCCCC1 ZINC000257210573 190012472 /nfs/dbraw/zinc/01/24/72/190012472.db2.gz BVFKFYUFQNKYRL-KBXIAJHMSA-N 1 0 277.368 0.775 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)COc2ccc(F)cc2)C1 ZINC000257223447 190014746 /nfs/dbraw/zinc/01/47/46/190014746.db2.gz DXJWBTZGHXVKKI-HNNXBMFYSA-N 1 0 296.342 0.730 40 0 CCABRO CNc1cc(CC2CC[NH+]([C@@H]3COC[C@@H]3O)CC2)ncn1 ZINC000257253708 190020681 /nfs/dbraw/zinc/02/06/81/190020681.db2.gz JZZHNZULXVDNJA-KGLIPLIRSA-N 1 0 292.383 0.533 40 0 CCABRO C[N@@H+]1C[C@H](NC(=O)C2CCCCC2)[C@H](C(N)=O)C1 ZINC000257239931 190018078 /nfs/dbraw/zinc/01/80/78/190018078.db2.gz HRKDVLSRNWPYBY-MNOVXSKESA-N 1 0 253.346 0.098 40 0 CCABRO Cc1ncoc1C(=O)N[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257239338 190018143 /nfs/dbraw/zinc/01/81/43/190018143.db2.gz HOVKEDNJXUVAEZ-IJLUTSLNSA-N 1 0 279.340 0.701 40 0 CCABRO CC(=O)N1CCc2nnc([C@H]3CCCC[NH2+]3)n2CC1 ZINC000257266693 190023447 /nfs/dbraw/zinc/02/34/47/190023447.db2.gz MEBURNBBSGQTTC-LLVKDONJSA-N 1 0 263.345 0.497 40 0 CCABRO Cn1cncc1-c1ncccc1C(=O)NCC[NH+](C)C ZINC000257253229 190021093 /nfs/dbraw/zinc/02/10/93/190021093.db2.gz JYBJAUYQFVKNTA-UHFFFAOYSA-N 1 0 273.340 0.774 40 0 CCABRO C[NH+](C)CC(=O)NCc1ccnc([C@@H]2CCCOC2)n1 ZINC000257287265 190027161 /nfs/dbraw/zinc/02/71/61/190027161.db2.gz PPERLRJHRLQCEA-LLVKDONJSA-N 1 0 278.356 0.548 40 0 CCABRO CNC(=O)[C@@H]1C[N@H+](C)C[C@@H]1NC(=O)CCc1ccccc1 ZINC000257297539 190029635 /nfs/dbraw/zinc/02/96/35/190029635.db2.gz RHSNHQNFLHDIEA-KGLIPLIRSA-N 1 0 289.379 0.412 40 0 CCABRO O=C(CN1CCCC1=O)N1CC[NH2+]C[C@@H]1c1ccccc1 ZINC000257303461 190030532 /nfs/dbraw/zinc/03/05/32/190030532.db2.gz SHISPLGPZUAXIE-CQSZACIVSA-N 1 0 287.363 0.782 40 0 CCABRO COCCN1C(=O)Cc2c1nc([C@@]1(C)CCC[NH2+]1)nc2C ZINC000257306318 190030984 /nfs/dbraw/zinc/03/09/84/190030984.db2.gz STUPDPLVIOXRDJ-OAHLLOKOSA-N 1 0 290.367 0.919 40 0 CCABRO Cc1cc(=O)[nH]c([C@H]2CN(C3CC[NH+](C)CC3)CCO2)n1 ZINC000257321535 190033535 /nfs/dbraw/zinc/03/35/35/190033535.db2.gz WCBXWFLCDNVFKD-CYBMUJFWSA-N 1 0 292.383 0.958 40 0 CCABRO Cc1ccn2c(=O)cc(CN3CC[NH2+]CC3)nc2c1 ZINC000036964265 256725946 /nfs/dbraw/zinc/72/59/46/256725946.db2.gz TWFQRPIXWFOOAF-UHFFFAOYSA-N 1 0 258.325 0.408 40 0 CCABRO CCOC(=O)[C@@H](C[NH3+])[C@@H](C(C)C)N1CCOCC1 ZINC000072210507 388959436 /nfs/dbraw/zinc/95/94/36/388959436.db2.gz CKHJECARMFVURY-NWDGAFQWSA-N 1 0 258.362 0.481 40 0 CCABRO OCCCC[NH2+]Cc1cnc(N2CCOCC2)nc1 ZINC000062717778 388939590 /nfs/dbraw/zinc/93/95/90/388939590.db2.gz FYPPWTNOFNCVIV-UHFFFAOYSA-N 1 0 266.345 0.175 40 0 CCABRO c1csc(C[NH2+]C[C@H]2Cn3nncc3CO2)n1 ZINC000096199122 389050398 /nfs/dbraw/zinc/05/03/98/389050398.db2.gz KZGJHGMONYSVOG-VIFPVBQESA-N 1 0 251.315 0.423 40 0 CCABRO C[N@@H+]1CC[C@@]2(C1)CCC[C@H](CNS(C)(=O)=O)O2 ZINC000096208075 389052729 /nfs/dbraw/zinc/05/27/29/389052729.db2.gz NLBPNKFGLOSQLE-GHMZBOCLSA-N 1 0 262.375 0.179 40 0 CCABRO CC[N@@H+]1C[C@H]2[C@@H](C1)N(C(=O)c1ncccn1)CC[C@H]2OC ZINC000096207944 389053119 /nfs/dbraw/zinc/05/31/19/389053119.db2.gz GLFOGCAKHXTPFW-YNEHKIRRSA-N 1 0 290.367 0.658 40 0 CCABRO CN(C)C(=O)[C@]12COC[C@H]1C[N@@H+](C1CCOCC1)C2 ZINC000096219243 389053899 /nfs/dbraw/zinc/05/38/99/389053899.db2.gz IEHFJUCJFZFHGI-BXUZGUMPSA-N 1 0 268.357 0.202 40 0 CCABRO COCCN1C[C@@H]2C[N@H+](Cc3c(C)noc3C)C[C@@H]2C1=O ZINC000096244984 389056498 /nfs/dbraw/zinc/05/64/98/389056498.db2.gz UUMQIMVPJSFKDM-JSGCOSHPSA-N 1 0 293.367 0.828 40 0 CCABRO CCS(=O)(=O)N1C[C@H]2c3ccccc3C[NH2+][C@@H]2C1 ZINC000096268939 389058546 /nfs/dbraw/zinc/05/85/46/389058546.db2.gz LPLLAVZIHLXIEU-QWHCGFSZSA-N 1 0 266.366 0.907 40 0 CCABRO O=c1c2c(nc(C3CC3)n1C[C@@H]1CCCO1)CC[NH2+]C2 ZINC000096516490 389062719 /nfs/dbraw/zinc/06/27/19/389062719.db2.gz UDVXTVUPJMGWGD-NSHDSACASA-N 1 0 275.352 0.945 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1O ZINC000205686214 389130213 /nfs/dbraw/zinc/13/02/13/389130213.db2.gz KXSBWBUHEULENZ-GHMZBOCLSA-N 1 0 254.355 0.424 40 0 CCABRO Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2([NH3+])CO)cc1 ZINC000218387325 389136268 /nfs/dbraw/zinc/13/62/68/389136268.db2.gz VPGRLJSUJARDSN-GRYCIOLGSA-N 1 0 255.339 0.195 40 0 CCABRO [NH3+][C@@H]1CC[C@H](O)[C@H](O)[C@H]1N1CCc2ccccc2C1 ZINC000257226593 389269704 /nfs/dbraw/zinc/26/97/04/389269704.db2.gz FLGYVAZGELHGPP-QPSCCSFWSA-N 1 0 262.353 0.256 40 0 CCABRO Cc1c(C(=O)N2CC[NH2+]C[C@@H]2c2ccccc2)nnn1C ZINC000333246107 389407551 /nfs/dbraw/zinc/40/75/51/389407551.db2.gz FTSGAKSPYSYKSY-CYBMUJFWSA-N 1 0 285.351 0.910 40 0 CCABRO C[N@@H+]1CCCN(c2cc(-n3cccn3)nc(N)n2)CC1 ZINC000271334179 389442803 /nfs/dbraw/zinc/44/28/03/389442803.db2.gz SAUQJQQOFLAIKJ-UHFFFAOYSA-N 1 0 273.344 0.386 40 0 CCABRO COc1ccc(C[NH2+]C[C@@]2(CO)C[C@@H](O)[C@@H](O)C2)cc1 ZINC000107430805 533668409 /nfs/dbraw/zinc/66/84/09/533668409.db2.gz WBDQDOFBTFFCCJ-QDMKHBRRSA-N 1 0 281.352 0.279 40 0 biogenic,in-vitro CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1C[NH3+] ZINC000218134512 130766761 /nfs/dbraw/zinc/76/67/61/130766761.db2.gz WBZVGYFMHCTZCN-ZHAHWJHGSA-N 1 0 269.322 0.501 40 0 CCABRO C[NH+](C)CCCNC(=O)C(=O)Nc1ccc(F)cc1F ZINC000005184076 170074446 /nfs/dbraw/zinc/07/44/46/170074446.db2.gz DVSPVVIYQAODOX-UHFFFAOYSA-N 1 0 285.294 0.971 40 0 CCABRO CC(C)(CO)[NH2+]Cc1ccc(OCC(N)=O)cc1 ZINC000020196301 171061326 /nfs/dbraw/zinc/06/13/26/171061326.db2.gz BBMQBPSUJAYMDB-UHFFFAOYSA-N 1 0 252.314 0.411 40 0 CCABRO [NH3+]C[C@@H]1CN(C(=O)OCc2ccccc2)CCO1 ZINC000034580808 171844713 /nfs/dbraw/zinc/84/47/13/171844713.db2.gz JLHGVBVBEFSEEY-GFCCVEGCSA-N 1 0 250.298 0.983 40 0 CCABRO O[C@@H]1C[C@H](c2cccnc2)[C@@H]([NH2+]C2CCOCC2)[C@@H]1O ZINC000072321655 176368658 /nfs/dbraw/zinc/36/86/58/176368658.db2.gz YPYZEWMJDGRVCS-KBUPBQIOSA-N 1 0 278.352 0.428 40 0 biogenic,in-vitro CCABRO CNC(=O)CCc1cc([C@@H]2CCC[NH2+]C2)nc(C)n1 ZINC000072344296 176373201 /nfs/dbraw/zinc/37/32/01/176373201.db2.gz NPNKKXVAZURLCS-LLVKDONJSA-N 1 0 262.357 0.931 40 0 CCABRO NC(=O)CCc1cccc([C@H]2CCC[N@@H+]2CCO)n1 ZINC000072360440 176376874 /nfs/dbraw/zinc/37/68/74/176376874.db2.gz UZCZSTUUZVBELD-CYBMUJFWSA-N 1 0 263.341 0.629 40 0 CCABRO CN(C)c1cncc(C2CC[NH+](CCO)CC2)n1 ZINC000072381355 176387657 /nfs/dbraw/zinc/38/76/57/176387657.db2.gz KTCUNXAXJBDBST-UHFFFAOYSA-N 1 0 250.346 0.714 40 0 CCABRO Cc1nccc([C@H]2CN(C(=O)C[NH+](C)C)CCO2)n1 ZINC000072385965 176391011 /nfs/dbraw/zinc/39/10/11/176391011.db2.gz GEENSMOCFDXTMZ-GFCCVEGCSA-N 1 0 264.329 0.247 40 0 CCABRO Cc1nn(C)cc1CN1C[C@H]2C[C@@H](O)C[N@H+]2C[C@@H]1C ZINC000072397611 176394789 /nfs/dbraw/zinc/39/47/89/176394789.db2.gz CGUUGCLTYQVKAY-ZLKJLUDKSA-N 1 0 264.373 0.368 40 0 CCABRO [NH3+]C1CCN(S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1 ZINC000076571558 177040830 /nfs/dbraw/zinc/04/08/30/177040830.db2.gz UGXBLZXONGTCPE-UHFFFAOYSA-N 1 0 297.336 0.233 40 0 CCABRO CCn1cc(N)c(C(=O)NCC[NH+](CC)CC)n1 ZINC000087874703 544503314 /nfs/dbraw/zinc/50/33/14/544503314.db2.gz VXAKKGZDNHWCHM-UHFFFAOYSA-N 1 0 253.350 0.557 40 0 CCABRO Cc1cc(=O)oc2cc(NC(=O)[C@H]([NH3+])[C@@H](C)O)ccc12 ZINC000098044669 544552626 /nfs/dbraw/zinc/55/26/26/544552626.db2.gz OIZVQDJSQAAKEU-AMIZOPFISA-N 1 0 276.292 0.748 40 0 CCABRO O=C(Nc1cccnc1)C1=NO[C@@]2(C1)CCC[NH2+]C2 ZINC000096224978 265336750 /nfs/dbraw/zinc/33/67/50/265336750.db2.gz IFJWHCJSZJOSMG-CYBMUJFWSA-N 1 0 260.297 0.919 40 0 CCABRO CS(=O)(=O)N[C@@H]1CC[NH2+][C@H]1Cc1ccccc1 ZINC000096261361 265349263 /nfs/dbraw/zinc/34/92/63/265349263.db2.gz OGJDNIZLLSUJGJ-NEPJUHHUSA-N 1 0 254.355 0.509 40 0 CCABRO CCN(CC)C(=O)C[NH+]1CCC2(CC1)OCCC[C@@H]2O ZINC000257215742 276089385 /nfs/dbraw/zinc/08/93/85/276089385.db2.gz CRLBBTBJOFTBTO-ZDUSSCGKSA-N 1 0 284.400 0.861 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)C[NH3+] ZINC000218555624 276392765 /nfs/dbraw/zinc/39/27/65/276392765.db2.gz LVATTWMCPHVLCD-UTUOFQBUSA-N 1 0 288.800 0.897 40 0 CCABRO COC[C@H]1C(=O)N(CC2CC2)CC12CC[NH2+]CC2 ZINC000306139163 277265135 /nfs/dbraw/zinc/26/51/35/277265135.db2.gz SRCDZOOIGMMLFT-LBPRGKRZSA-N 1 0 252.358 0.871 40 0 CCABRO CO[C@@H]1CCCC[C@@H](NC(=O)C2CC[NH+](C)CC2)[C@H]1O ZINC000257298617 277282372 /nfs/dbraw/zinc/28/23/72/277282372.db2.gz RMNDVJHBBMNZLD-MGPQQGTHSA-N 1 0 284.400 0.763 40 0 CCABRO CC(=O)N1CCO[C@H]2CC[N@@H+](Cc3cncn3C)CC[C@@H]21 ZINC000096082298 278050195 /nfs/dbraw/zinc/05/01/95/278050195.db2.gz ZBRCCLLBAJNSRH-GJZGRUSLSA-N 1 0 292.383 0.632 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C[NH3+])CO ZINC000218384001 278117214 /nfs/dbraw/zinc/11/72/14/278117214.db2.gz PQYUHIBDQDXRFX-IJLUTSLNSA-N 1 0 289.784 0.788 40 0 CCABRO C[C@H]1CN(C(=O)[C@H]2COc3ccccc3O2)CC[NH2+]1 ZINC000085340232 279810712 /nfs/dbraw/zinc/81/07/12/279810712.db2.gz GVKGSTABDLMCEJ-GXFFZTMASA-N 1 0 262.309 0.647 40 0 CCABRO O=C1[C@H]2C[N@@H+](Cc3ccoc3)C[C@@H]2CCN1CCO ZINC000096081981 280327979 /nfs/dbraw/zinc/32/79/79/280327979.db2.gz XTIJIIREGWEKTA-STQMWFEESA-N 1 0 264.325 0.552 40 0 CCABRO O=S(=O)(N[C@@H]1CCC[NH2+]C1)c1ccc(F)cc1 ZINC000019385748 280338055 /nfs/dbraw/zinc/33/80/55/280338055.db2.gz IAVRSUBCTXVMSH-SNVBAGLBSA-N 1 0 258.318 0.856 40 0 CCABRO O=C(NC1(c2ccccc2)CCOCC1)[C@@H]1C[NH2+]CCO1 ZINC000257198163 295597567 /nfs/dbraw/zinc/59/75/67/295597567.db2.gz VCWITYSTSYCNFE-AWEZNQCLSA-N 1 0 290.363 0.797 40 0 CCABRO CNC(=O)[C@H]1C[N@@H+](C(C)C)CCN1Cc1nccn1C ZINC000248118789 334295058 /nfs/dbraw/zinc/29/50/58/334295058.db2.gz JJCDULBTGPFNBC-GFCCVEGCSA-N 1 0 279.388 0.061 40 0 CCABRO CC(C)[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc(Cl)cn2)[C@H]1O ZINC000952844700 841564203 /nfs/dbraw/zinc/56/42/03/841564203.db2.gz GKFPSKCKWCXAIZ-PZWNZHSQSA-N 1 0 287.747 0.560 40 0 biogenic,in-vitro CCABRO C[NH+](C)[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc(Cl)cn2)[C@H]1O ZINC000952844885 841565100 /nfs/dbraw/zinc/56/51/00/841565100.db2.gz QXYFNXRYKUIVDS-MVCUBJFGSA-N 1 0 273.720 0.124 40 0 biogenic,in-vitro CCABRO O=C([C@@H]1COC[C@H]2C[N@H+](CC3CC3)C[C@H]21)N1CCCO1 ZINC000096038656 185069255 /nfs/dbraw/zinc/06/92/55/185069255.db2.gz OAZPUWNTLSHJLH-MGPQQGTHSA-N 1 0 280.368 0.755 40 0 CCABRO c1cnc(NC[C@H]2CO[C@]3(C2)C[NH2+]CCOC3)nc1 ZINC000096078462 185089453 /nfs/dbraw/zinc/08/94/53/185089453.db2.gz VTVNUXWALIEMIR-WCQYABFASA-N 1 0 264.329 0.284 40 0 CCABRO CC(C)[N@@H+]1C[C@@H]2COC[C@]2(CNC(=O)c2ccno2)C1 ZINC000096108481 185099773 /nfs/dbraw/zinc/09/97/73/185099773.db2.gz ZVANPWDWRYKJDJ-RISCZKNCSA-N 1 0 279.340 0.761 40 0 CCABRO O=C(NCCc1ccccn1)[C@@H]1CO[C@@H]2CC[NH2+]C[C@@H]2C1 ZINC000306125086 201840275 /nfs/dbraw/zinc/84/02/75/201840275.db2.gz CGNUZRDABAMHFQ-KCQAQPDRSA-N 1 0 289.379 0.755 40 0 CCABRO CC[C@@H](CO)[NH2+]Cc1ccc(OCC(N)=O)c(OC)c1 ZINC000004657804 347998773 /nfs/dbraw/zinc/99/87/73/347998773.db2.gz NRHRAIDGPQQKQW-NSHDSACASA-N 1 0 282.340 0.420 40 0 CCABRO CN(C)C(=O)[C@H]1C[NH2+]C[C@@]12CCc1ccccc1C(=O)N2 ZINC000019581183 348065571 /nfs/dbraw/zinc/06/55/71/348065571.db2.gz BPFJDRCOVLZMKI-CJNGLKHVSA-N 1 0 287.363 0.409 40 0 CCABRO O=C(C[N@@H+]1CC[C@H]2NC(=O)CCC[C@H]21)N1CCCCC1 ZINC000019713223 348067419 /nfs/dbraw/zinc/06/74/19/348067419.db2.gz GJTGTNYZVWXMQD-CHWSQXEVSA-N 1 0 279.384 0.742 40 0 CCABRO O=C([O-])COc1cccc(C[NH2+]CCC[NH2+]CCO)c1 ZINC000062718597 348669359 /nfs/dbraw/zinc/66/93/59/348669359.db2.gz KIOWOELEHQYXPV-UHFFFAOYSA-N 1 0 282.340 0.212 40 0 CCABRO CC(=O)N1CCN(c2cnc(C3CC[NH2+]CC3)cn2)CC1 ZINC000072365050 348921165 /nfs/dbraw/zinc/92/11/65/348921165.db2.gz QCXGIJHFLDXSMA-UHFFFAOYSA-N 1 0 289.383 0.612 40 0 CCABRO C[N@H+]1[C@@H]2CC[C@H]1CCN(S(=O)(=O)N1CCCC1)C2 ZINC000074971158 349015920 /nfs/dbraw/zinc/01/59/20/349015920.db2.gz RNZHSCNQCCKPJQ-NWDGAFQWSA-N 1 0 273.402 0.496 40 0 CCABRO C[N@@H+]1[C@H](Cn2cncn2)C[C@@H]2CN([C@H]3CCOC3)CC[C@@H]21 ZINC000107203291 186162842 /nfs/dbraw/zinc/16/28/42/186162842.db2.gz FAPIYFIWZIVEGC-QPSCCSFWSA-N 1 0 291.399 0.462 40 0 CCABRO COC[C@H]1C[C@@H]([NH2+]Cc2cccc3c2OCO3)[C@H](O)[C@@H]1O ZINC000225509039 352007490 /nfs/dbraw/zinc/00/74/90/352007490.db2.gz JLXCUIUVRISPTJ-OXHZDVMGSA-N 1 0 295.335 0.262 40 0 biogenic,in-vitro CCABRO Cc1cccc(OC[C@H]2C[C@@H]([NH+](C)C)[C@H](O)[C@@H]2O)n1 ZINC000225502217 352007523 /nfs/dbraw/zinc/00/75/23/352007523.db2.gz NUVRLXJYUOIHMX-OXHZDVMGSA-N 1 0 266.341 0.441 40 0 biogenic,in-vitro CCABRO CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(C[NH3+])CO ZINC000218024216 351953154 /nfs/dbraw/zinc/95/31/54/351953154.db2.gz ZFBNGVXDRRNQFY-RWMBFGLXSA-N 1 0 269.366 0.525 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1([NH3+])CO ZINC000218467625 351959129 /nfs/dbraw/zinc/95/91/29/351959129.db2.gz LZNHYMKJECPUMQ-WOPDTQHZSA-N 1 0 289.784 0.930 40 0 CCABRO COc1ccc(N2CC[C@@H](C[NH3+])S2(=O)=O)c(OC)c1 ZINC000222541875 351983267 /nfs/dbraw/zinc/98/32/67/351983267.db2.gz RSSFGCUWVVASGV-JTQLQIEISA-N 1 0 286.353 0.571 40 0 CCABRO C[NH+]1CCN(c2ccc(C(=O)NC3CC3)cc2N)CC1 ZINC000225439444 352005164 /nfs/dbraw/zinc/00/51/64/352005164.db2.gz MZKOHIZGFGJWFK-UHFFFAOYSA-N 1 0 274.368 0.913 40 0 CCABRO C[C@]1(C(=O)N2CCN(c3ccccc3)CC2)C[NH2+]CCO1 ZINC000257309784 352553002 /nfs/dbraw/zinc/55/30/02/352553002.db2.gz UCJHFMYBQVHNLH-MRXNPFEDSA-N 1 0 289.379 0.714 40 0 CCABRO O=C(NCc1cccnc1)[C@H]1C[NH2+]C[C@H]2OCC[C@H]21 ZINC000306131510 354172562 /nfs/dbraw/zinc/17/25/62/354172562.db2.gz KHACBDHSXXKJBJ-RWMBFGLXSA-N 1 0 261.325 0.322 40 0 CCABRO O=C(NCc1ccco1)[C@H]1CC[C@H]2[NH2+]CC[C@H]2O1 ZINC000306138105 354172924 /nfs/dbraw/zinc/17/29/24/354172924.db2.gz RPIADIKERDUHNA-IJLUTSLNSA-N 1 0 250.298 0.805 40 0 CCABRO Cn1nnc2c1CCN[C@@H]2COCC[NH+]1CCCC1 ZINC000306131725 354173010 /nfs/dbraw/zinc/17/30/10/354173010.db2.gz KNVYXMOOSFCLOZ-LLVKDONJSA-N 1 0 265.361 0.114 40 0 CCABRO C[N@@H+]1C[C@@H](CO)CC12CN(C(=O)c1cccc(F)c1)C2 ZINC000585093971 359246601 /nfs/dbraw/zinc/24/66/01/359246601.db2.gz UVMZAPRJDSFROB-NSHDSACASA-N 1 0 278.327 0.964 40 0 CCABRO COCC(=O)N1Cc2ccnn2CC[C@H]1C[NH+](C)C ZINC000585098056 359247991 /nfs/dbraw/zinc/24/79/91/359247991.db2.gz SUBHYPDDIMXEDU-NSHDSACASA-N 1 0 266.345 0.192 40 0 CCABRO NC(=O)CC[N@@H+]1CCO[C@](CO)(Cc2ccccc2)C1 ZINC000585269469 359256970 /nfs/dbraw/zinc/25/69/70/359256970.db2.gz VQIFYFZEXDRBCH-OAHLLOKOSA-N 1 0 278.352 0.168 40 0 CCABRO CO[C@H]1C[N@H+](Cc2[nH]cnc2C)C[C@@H]1CC(=O)N(C)C ZINC000585275725 359258089 /nfs/dbraw/zinc/25/80/89/359258089.db2.gz ISOLPLNKLNFMAY-AAEUAGOBSA-N 1 0 280.372 0.643 40 0 CCABRO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)NCc1cccs1 ZINC000298135237 200341175 /nfs/dbraw/zinc/34/11/75/200341175.db2.gz JYJCUFFVNLJBKK-NSHDSACASA-N 1 0 295.408 0.965 40 0 CCABRO CCCn1cc(C[NH2+]CCN2CCOCC2)cn1 ZINC000227280650 189782548 /nfs/dbraw/zinc/78/25/48/189782548.db2.gz OAOKRQFZUITRKZ-UHFFFAOYSA-N 1 0 252.362 0.715 40 0 CCABRO O=C(N[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O)c1ncccn1 ZINC000257204379 190011348 /nfs/dbraw/zinc/01/13/48/190011348.db2.gz AUHLDGZGXUQMNJ-IJLUTSLNSA-N 1 0 276.340 0.194 40 0 CCABRO Cc1nc([C@@H]2CCC[N@@H+]2CCO)cc(N(C)C)n1 ZINC000257215192 190012926 /nfs/dbraw/zinc/01/29/26/190012926.db2.gz CPCSNGGDIAVPCN-LBPRGKRZSA-N 1 0 250.346 0.980 40 0 CCABRO Cc1nc[nH]c1C[N@@H+]1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257214122 190013324 /nfs/dbraw/zinc/01/33/24/190013324.db2.gz CKQHKHIMWPKICA-STQMWFEESA-N 1 0 251.330 0.834 40 0 CCABRO Nc1nccnc1[C@@H]1CN(C(=O)C2([NH3+])CCCC2)CCO1 ZINC000257243867 190018513 /nfs/dbraw/zinc/01/85/13/190018513.db2.gz IIXMZBJODRAJQT-JTQLQIEISA-N 1 0 291.355 0.230 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)c2cnc(C3CC3)nc2)C1 ZINC000257270927 190024000 /nfs/dbraw/zinc/02/40/00/190024000.db2.gz MWFUIDQPMVTPEB-HNNXBMFYSA-N 1 0 290.367 0.493 40 0 CCABRO O=C(N[C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O)c1cncnc1 ZINC000257281706 190026192 /nfs/dbraw/zinc/02/61/92/190026192.db2.gz OQOYKVKEBDNKFH-MGPQQGTHSA-N 1 0 290.367 0.584 40 0 CCABRO CNC(=O)[C@@H]1CN(Cc2nccs2)CC[N@H+](C)C1 ZINC000257289387 190027848 /nfs/dbraw/zinc/02/78/48/190027848.db2.gz PYJSBBWORVIDDF-JTQLQIEISA-N 1 0 268.386 0.253 40 0 CCABRO Cc1nc(C)c(C(=O)N2CC[C@](O)(C[NH+](C)C)C2)s1 ZINC000257298930 190028939 /nfs/dbraw/zinc/02/89/39/190028939.db2.gz RNXSYMNSSWZBTF-ZDUSSCGKSA-N 1 0 283.397 0.899 40 0 CCABRO COc1cccc(C(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)c1 ZINC000257299797 190029617 /nfs/dbraw/zinc/02/96/17/190029617.db2.gz RRPYFYMHCLLTLB-CHWSQXEVSA-N 1 0 264.325 0.442 40 0 CCABRO CCc1nccn1CCC(=O)N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000257320104 190033633 /nfs/dbraw/zinc/03/36/33/190033633.db2.gz VVKMATUUSXFWLG-OAHLLOKOSA-N 1 0 294.399 0.361 40 0 CCABRO O[C@@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@H]23)[C@H]1O)OCO5 ZINC000000000024 285309154 /nfs/dbraw/zinc/30/91/54/285309154.db2.gz XGVJWXAYKUHDOO-MEYUZBJRSA-N 1 0 287.315 0.749 40 0 CCABRO COC[C@H]1CC2(CN1S(C)(=O)=O)CC[NH2+]CC2 ZINC000096207538 256824197 /nfs/dbraw/zinc/82/41/97/256824197.db2.gz NDBPKTKSORNJOX-SNVBAGLBSA-N 1 0 262.375 0.037 40 0 CCABRO O=C1[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C(=O)N1CC[NH+]1CCCC1 ZINC000004552638 388758865 /nfs/dbraw/zinc/75/88/65/388758865.db2.gz MMFNJSOCHQDBHI-MPZDIEGVSA-N 1 0 260.337 0.889 40 0 CCABRO CC[N@H+](CCO)C[C@H]1O[C@@H](OC)[C@H]2OC(C)(C)O[C@H]12 ZINC000004783600 388760365 /nfs/dbraw/zinc/76/03/65/388760365.db2.gz CHYZIWOSQAFWNE-WISYIIOYSA-N 1 0 275.345 0.192 40 0 CCABRO Cn1cnnc1SCC(=O)NCC[NH+]1CCCCC1 ZINC000012173340 388778324 /nfs/dbraw/zinc/77/83/24/388778324.db2.gz XMTMCRYDOJRZFW-UHFFFAOYSA-N 1 0 283.401 0.509 40 0 CCABRO O[C@@H]1[C@@H](N2CCCCC2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]CC1CC1 ZINC000012529607 388785878 /nfs/dbraw/zinc/78/58/78/388785878.db2.gz PHRFVNFUYDVNGR-ARILJUKYSA-N 1 0 282.384 0.325 40 0 biogenic,in-vitro CCABRO Cc1c[nH]nc1[C@]1(C)CCCN(C(=O)C2C[NH2+]C2)C1 ZINC000072388719 388961118 /nfs/dbraw/zinc/96/11/18/388961118.db2.gz VJRNZLWIDKNZRT-CQSZACIVSA-N 1 0 262.357 0.818 40 0 CCABRO CNC(=O)[C@H]1C[N@@H+](C(C)C)CCN1c1nc(C)cc(C)n1 ZINC000072369197 388961933 /nfs/dbraw/zinc/96/19/33/388961933.db2.gz VFXYSGKHRMRJKB-CYBMUJFWSA-N 1 0 291.399 0.738 40 0 CCABRO C[C@H]([NH3+])C(=O)NC[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079391183 388994890 /nfs/dbraw/zinc/99/48/90/388994890.db2.gz MAWOXSPEWWAKQX-UWVGGRQHSA-N 1 0 271.361 0.707 40 0 CCABRO CN(C(=O)OCc1ccccc1)[C@@H]1CCN(C(=O)C[NH3+])C1 ZINC000079412253 388995838 /nfs/dbraw/zinc/99/58/38/388995838.db2.gz YOUMRZSHXZTNPP-CYBMUJFWSA-N 1 0 291.351 0.815 40 0 CCABRO [NH3+]CC(=O)N1CCC(NC(=O)OCc2ccccc2)CC1 ZINC000079412219 388995954 /nfs/dbraw/zinc/99/59/54/388995954.db2.gz VZBUISWPKRGQRO-UHFFFAOYSA-N 1 0 291.351 0.863 40 0 CCABRO CC(=O)N(C[C@@H]1CCCN(C(=O)[C@H](C)[NH3+])C1)C(C)C ZINC000079417722 388996195 /nfs/dbraw/zinc/99/61/95/388996195.db2.gz QQFQPOLQBSCQJF-WCQYABFASA-N 1 0 269.389 0.829 40 0 CCABRO C[C@H]([NH3+])C(=O)N(Cc1nccnc1Cl)C1CC1 ZINC000079435776 388996816 /nfs/dbraw/zinc/99/68/16/388996816.db2.gz RQUBTNZWFCPVLW-ZETCQYMHSA-N 1 0 254.721 0.968 40 0 CCABRO 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COCCC(=O)N1CC2(C1)C[C@H](COC)CC[N@@H+]2C ZINC000306133453 292268466 /nfs/dbraw/zinc/26/84/66/292268466.db2.gz MLXVNFKQQPMHEJ-GFCCVEGCSA-N 1 0 270.373 0.592 40 0 CCABRO O=C(c1cnc2c(F)cccc2c1O)N1CC[NH2+]CC1 ZINC000006088036 170174924 /nfs/dbraw/zinc/17/49/24/170174924.db2.gz CYOAKHYXYPBROJ-UHFFFAOYSA-N 1 0 275.283 0.713 40 0 CCABRO [NH2+]=C(N=C1N=C2c3ccccc3N=C2N1)N1CCOCC1 ZINC000010339325 170405389 /nfs/dbraw/zinc/40/53/89/170405389.db2.gz KJDUFPDWZWQQSC-UHFFFAOYSA-N 1 0 282.307 0.745 40 0 CCABRO COC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]C3CC3)C2=O)cc1 ZINC000020220808 171082153 /nfs/dbraw/zinc/08/21/53/171082153.db2.gz CQUQISMAJIIXNI-GFCCVEGCSA-N 1 0 288.303 0.857 40 0 CCABRO CC(C)(CO)[NH2+]C[C@@H](O)COCc1ccc2c(c1)OCO2 ZINC000026781251 171499444 /nfs/dbraw/zinc/49/94/44/171499444.db2.gz GWQWAZWQKDLPJP-GFCCVEGCSA-N 1 0 297.351 0.653 40 0 CCABRO [NH3+][C@@H]1C[C@@H](CO)N(C(=O)OCc2ccccc2)C1 ZINC000039952264 174177013 /nfs/dbraw/zinc/17/70/13/174177013.db2.gz JOOCDHCBMLBIIN-NEPJUHHUSA-N 1 0 250.298 0.717 40 0 CCABRO Cc1nc(NCC[S@](C)=O)cc([C@@H]2C[NH2+]CCO2)n1 ZINC000072387873 176393246 /nfs/dbraw/zinc/39/32/46/176393246.db2.gz CFLCAZGOORLIOZ-JEOXALJRSA-N 1 0 284.385 0.236 40 0 CCABRO CCn1ncc(CN2C[C@H]3C[C@@H](O)C[N@@H+]3C[C@H]2C)c1C ZINC000072397685 176395168 /nfs/dbraw/zinc/39/51/68/176395168.db2.gz CKZHHNXJTLCSAB-KCPJHIHWSA-N 1 0 278.400 0.851 40 0 CCABRO O=C(NCc1ccccc1F)C1=NO[C@]2(CC[NH2+]C2)C1 ZINC000096157282 260563630 /nfs/dbraw/zinc/56/36/30/260563630.db2.gz FSZKOYSBBTZRFF-CQSZACIVSA-N 1 0 277.299 0.950 40 0 CCABRO Fc1cnc(N2CCC[C@@]3(C[NH2+]CCO3)C2)nc1 ZINC000096226803 274915675 /nfs/dbraw/zinc/91/56/75/274915675.db2.gz YNFWFGWXAAOCQT-GFCCVEGCSA-N 1 0 252.293 0.575 40 0 CCABRO CC(=O)N1CCCN(c2cc(C3C[NH2+]C3)nc(C)n2)CC1 ZINC000072365216 275452391 /nfs/dbraw/zinc/45/23/91/275452391.db2.gz UTTBXYSGJQQFKV-UHFFFAOYSA-N 1 0 289.383 0.530 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1([NH3+])CO ZINC000218421921 278117142 /nfs/dbraw/zinc/11/71/42/278117142.db2.gz 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CN(CC(=O)N1CC[NH2+]CC1)C(=O)OC(C)(C)C ZINC000036285612 348163444 /nfs/dbraw/zinc/16/34/44/348163444.db2.gz ZCJYGHLUISNQNT-UHFFFAOYSA-N 1 0 257.334 0.285 40 0 CCABRO O=C(NC1CC[NH2+]CC1)c1cccc2c1OCCO2 ZINC000036330504 348166075 /nfs/dbraw/zinc/16/60/75/348166075.db2.gz UCTKJBLEUACPAV-UHFFFAOYSA-N 1 0 262.309 0.940 40 0 CCABRO C[NH+]1CCN(CCNC(=O)c2cccnc2Cl)CC1 ZINC000037980396 348221052 /nfs/dbraw/zinc/22/10/52/348221052.db2.gz XFPBNGZODCJLOO-UHFFFAOYSA-N 1 0 282.775 0.712 40 0 CCABRO [NH3+]CCn1cc(-c2nc(-c3ccccc3)no2)nn1 ZINC000089696180 349400679 /nfs/dbraw/zinc/40/06/79/349400679.db2.gz ABDMMAZOLOKVEB-UHFFFAOYSA-N 1 0 256.269 0.954 40 0 CCABRO O=S(=O)(c1ccc(F)cc1)N1C[C@H]2C[NH2+]C[C@@H]2C1 ZINC000090322359 179958613 /nfs/dbraw/zinc/95/86/13/179958613.db2.gz QZLNXYXXPZSJTG-NXEZZACHSA-N 1 0 270.329 0.666 40 0 CCABRO [NH3+]CCOCCOCCNC(=O)OCc1ccccc1 ZINC000148696171 350475281 /nfs/dbraw/zinc/47/52/81/350475281.db2.gz RPEJOLSCRIIGNT-UHFFFAOYSA-N 1 0 282.340 0.905 40 0 CCABRO O=c1c2c(nc3[nH]c(N4CCCCC4)nn31)CC[NH2+]C2 ZINC000110756231 186320041 /nfs/dbraw/zinc/32/00/41/186320041.db2.gz VIBJZOTUZXRGJP-UHFFFAOYSA-N 1 0 274.328 0.054 40 0 CCABRO Cc1ccc(S(=O)(=O)[C@H]2C[C@@]2(C[NH3+])CO)cc1 ZINC000217988506 351952421 /nfs/dbraw/zinc/95/24/21/351952421.db2.gz DTABIPZCLINBAH-NWDGAFQWSA-N 1 0 255.339 0.478 40 0 CCABRO CCOC(=O)[C@@]1(C[NH3+])C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217976148 351952597 /nfs/dbraw/zinc/95/25/97/351952597.db2.gz KOLDXKXKLBOTEC-DGCLKSJQSA-N 1 0 283.349 0.741 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1C[NH3+] ZINC000218146626 351955216 /nfs/dbraw/zinc/95/52/16/351955216.db2.gz HKUZYBVIQJLGQI-ICCXJUOJSA-N 1 0 283.349 0.891 40 0 CCABRO CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C[NH3+])CO ZINC000218381307 351957209 /nfs/dbraw/zinc/95/72/09/351957209.db2.gz DDDIZISGMUMPRN-SDDRHHMPSA-N 1 0 289.784 0.788 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(C[NH3+])CO ZINC000218435644 351958178 /nfs/dbraw/zinc/95/81/78/351958178.db2.gz 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CCABRO CO[C@H]1CN(C(=O)/C=C/C[NH+](C)C)C[C@H]1CC(=O)N(C)C ZINC000585290316 359262078 /nfs/dbraw/zinc/26/20/78/359262078.db2.gz UYONDFRFIIDPNU-VWWYUBIBSA-N 1 0 297.399 0.056 40 0 CCABRO Cc1c(C[NH2+]CCN2CCOCC2)cnn1CC(F)F ZINC000256049945 190003358 /nfs/dbraw/zinc/00/33/58/190003358.db2.gz CAOIGSNCGLNYGB-UHFFFAOYSA-N 1 0 288.342 0.878 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)CCc2cccnc2)C[C@H]1O ZINC000257281536 190026615 /nfs/dbraw/zinc/02/66/15/190026615.db2.gz OPQYMZPUJNFZLD-CHWSQXEVSA-N 1 0 263.341 0.148 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)COc2ccc(F)cc2)C[C@H]1O ZINC000257305331 190031091 /nfs/dbraw/zinc/03/10/91/190031091.db2.gz SPLRTPTUYCCWTR-CHWSQXEVSA-N 1 0 282.315 0.338 40 0 CCABRO CNC(=O)[C@@]1(CCCc2cnccn2)CCC[N@@H+]1CCO ZINC000257306395 190031188 /nfs/dbraw/zinc/03/11/88/190031188.db2.gz SUDXAEYZUZKSLM-OAHLLOKOSA-N 1 0 292.383 0.372 40 0 CCABRO O=C(CCCn1ccnc1)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257344993 190037491 /nfs/dbraw/zinc/03/74/91/190037491.db2.gz 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CCS(=O)(=O)[C@@H](CO)[C@H]([NH3+])c1cccc(N)c1 ZINC000096525210 389064458 /nfs/dbraw/zinc/06/44/58/389064458.db2.gz RNJQZRWJFYCAGV-WDEREUQCSA-N 1 0 258.343 0.064 40 0 CCABRO CCS(=O)(=O)C[C@H]1C[C@@]1(C[NH3+])NC(=O)OC(C)(C)C ZINC000096525671 389064718 /nfs/dbraw/zinc/06/47/18/389064718.db2.gz VXCOOIWPMPDCMD-SKDRFNHKSA-N 1 0 292.401 0.663 40 0 CCABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])C[C@@H]1CS(C)(=O)=O ZINC000096525612 389064869 /nfs/dbraw/zinc/06/48/69/389064869.db2.gz KNLOGSRVAIWECG-LDYMZIIASA-N 1 0 278.374 0.273 40 0 CCABRO CO[C@H]1C[N@H+](Cc2cnn(C)c2)[C@@H]2CCCO[C@@H]21 ZINC000096057405 389044724 /nfs/dbraw/zinc/04/47/24/389044724.db2.gz JVSOWBXWYGORFQ-AGIUHOORSA-N 1 0 251.330 0.798 40 0 CCABRO CNC(=O)[C@H]1CCS(=O)(=O)[C@@H]2C[N@H+](CC(C)C)C[C@@H]21 ZINC000096082954 389044873 /nfs/dbraw/zinc/04/48/73/389044873.db2.gz PVPWGNUGUHOACV-QJPTWQEYSA-N 1 0 288.413 0.124 40 0 CCABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])C[C@@H]1S(C)(=O)=O ZINC000217959089 389134607 /nfs/dbraw/zinc/13/46/07/389134607.db2.gz QDPBUPFHJMKGPK-OIBJUYFYSA-N 1 0 264.347 0.026 40 0 CCABRO CCOC(=O)[C@]1(C[NH3+])[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218010857 389136013 /nfs/dbraw/zinc/13/60/13/389136013.db2.gz KTEVUIMHNZVWHN-SGMGOOAPSA-N 1 0 297.376 0.705 40 0 CCABRO COC[C@@]1(N)[C@H](S(C)(=O)=O)[C@H]1c1cccc(F)c1 ZINC000242592418 389203022 /nfs/dbraw/zinc/20/30/22/389203022.db2.gz OTUJAIPKISDJAE-UTUOFQBUSA-N 1 0 273.329 0.680 40 0 CCABRO CC(C)NC(=O)N1CCN2[C@@H](C1)C[N@H+](C)CC2(C)C ZINC000253394178 389268087 /nfs/dbraw/zinc/26/80/87/389268087.db2.gz ARSZFELVOXQWDT-GFCCVEGCSA-N 1 0 268.405 0.815 40 0 biogenic,in-vitro CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1([NH3+])CO ZINC000252517052 389265340 /nfs/dbraw/zinc/26/53/40/389265340.db2.gz ZDPQEINZCNRYAS-IJLUTSLNSA-N 1 0 255.339 0.277 40 0 CCABRO C=C1NC(NN)=[NH+][C@H](c2ccco2)C1C(=O)OCC ZINC000408732113 389376133 /nfs/dbraw/zinc/37/61/33/389376133.db2.gz SEVNHKYDKJMANV-SNVBAGLBSA-N 1 0 264.285 0.580 40 0 CCABRO COc1cccc(CNC(=O)C(=O)NCCC[NH+](C)C)c1 ZINC000009991059 533488054 /nfs/dbraw/zinc/48/80/54/533488054.db2.gz BFBHVJDZCPJSEL-UHFFFAOYSA-N 1 0 293.367 0.379 40 0 CCABRO COCC[N@@H+]1CC[C@H](NC(=O)c2cc[nH]c(=O)c2)C1 ZINC000268378298 132000897 /nfs/dbraw/zinc/00/08/97/132000897.db2.gz ISYYYDXRNZFRBW-NSHDSACASA-N 1 0 265.313 0.238 40 0 CCABRO O=C(NCC(F)F)c1cncc([C@H]2CCC[NH2+]2)n1 ZINC000205676068 397431304 /nfs/dbraw/zinc/43/13/04/397431304.db2.gz LARRXCFQYFONLD-SSDOTTSWSA-N 1 0 256.256 0.896 40 0 CCABRO COCCC[NH2+][C@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000005043807 170059425 /nfs/dbraw/zinc/05/94/25/170059425.db2.gz YMZJUGFRYCZYCF-ZDUSSCGKSA-N 1 0 292.335 0.953 40 0 CCABRO O=Cc1ccc(OCCN2CC[NH+](CCO)CC2)cc1 ZINC000020131534 171019922 /nfs/dbraw/zinc/01/99/22/171019922.db2.gz AUTJZNCJUGOBBR-UHFFFAOYSA-N 1 0 278.352 0.488 40 0 CCABRO CN(C)S(=O)(=O)c1ccc(C[NH+]2CCC(O)CC2)cc1 ZINC000072202887 176341354 /nfs/dbraw/zinc/34/13/54/176341354.db2.gz DRANUZMUYHGZRM-UHFFFAOYSA-N 1 0 298.408 0.894 40 0 CCABRO Cc1cnc(N)c(C(=O)C2CCN(C(=O)CC[NH3+])CC2)c1 ZINC000072373413 176384571 /nfs/dbraw/zinc/38/45/71/176384571.db2.gz RTMOPVLHNXGQFI-UHFFFAOYSA-N 1 0 290.367 0.742 40 0 CCABRO Cc1cc(C)nc(NCC[NH2+]Cc2cnc(N)nc2)n1 ZINC000062717898 262301836 /nfs/dbraw/zinc/30/18/36/262301836.db2.gz PKOTVEZHXPKDBQ-UHFFFAOYSA-N 1 0 273.344 0.667 40 0 CCABRO Fc1cnc(N[C@H]2CO[C@@]3(C2)CCC[NH2+]C3)nc1 ZINC000096223708 265335078 /nfs/dbraw/zinc/33/50/78/265335078.db2.gz DFEUIRFJYZACNH-ZYHUDNBSSA-N 1 0 252.293 0.939 40 0 CCABRO O[C@@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@H]([C@H]23)[C@@H]1O)OCO5 ZINC000003873173 275052684 /nfs/dbraw/zinc/05/26/84/275052684.db2.gz XGVJWXAYKUHDOO-BQDHKBFISA-N 1 0 287.315 0.749 40 0 CCABRO C[N@@H+]1CC[C@@H]2NS(=O)(=O)c3ccccc3O[C@H]2CC1 ZINC000096145688 277149974 /nfs/dbraw/zinc/14/99/74/277149974.db2.gz YRXWFDHCJVQBCI-QWRGUYRKSA-N 1 0 282.365 0.820 40 0 CCABRO COCC[N@@H+]1CC[C@H]2OCC[C@@]2(C(=O)N2CCCO2)C1 ZINC000096038843 277227301 /nfs/dbraw/zinc/22/73/01/277227301.db2.gz SXZVVDAXHUITOT-TZMCWYRMSA-N 1 0 284.356 0.278 40 0 CCABRO O=C(C1CC[NH2+]CC1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257321073 303560534 /nfs/dbraw/zinc/56/05/34/303560534.db2.gz VZZMTMUZSZFZBD-JSGCOSHPSA-N 1 0 268.357 0.128 40 0 CCABRO C[NH2+]CCC[NH2+]Cc1ccc(OCC(=O)[O-])c(OC)c1 ZINC000062718539 327915614 /nfs/dbraw/zinc/91/56/14/327915614.db2.gz BHIACCFRPLMREF-UHFFFAOYSA-N 1 0 282.340 0.858 40 0 CCABRO COc1ccc(C[NH2+][C@H](C)C[C@@H]2COCCN2)cn1 ZINC000133470152 617259986 /nfs/dbraw/zinc/25/99/86/617259986.db2.gz CGKHEMBCSPCMFO-DGCLKSJQSA-N 1 0 265.357 0.947 40 0 CCABRO C[NH+](C)CCOC(=O)[C@H]1[C@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 ZINC000104184151 282106130 /nfs/dbraw/zinc/10/61/30/282106130.db2.gz CKCBIAGSBBVTDP-XXFSISAASA-N 1 0 253.298 0.289 40 0 CCABRO CCS(=O)(=O)N1C[C@@H]2C[NH+](Cc3ccccn3)C[C@H]2C1 ZINC000096053839 185076146 /nfs/dbraw/zinc/07/61/46/185076146.db2.gz UYMBLFJKFQJDIB-STQMWFEESA-N 1 0 295.408 0.795 40 0 CCABRO CCS(=O)(=O)N1CCC2(C[NH+](C[C@@H]3CCOC3)C2)C1 ZINC000096070899 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ZINC000072397386 348922692 /nfs/dbraw/zinc/92/26/92/348922692.db2.gz MLGWSRAYMBHDGQ-CYBMUJFWSA-N 1 0 292.383 0.518 40 0 CCABRO CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(C[NH3+])CO ZINC000218440263 351958339 /nfs/dbraw/zinc/95/83/39/351958339.db2.gz MFPVUQGGZJWBJX-SDDRHHMPSA-N 1 0 273.329 0.274 40 0 CCABRO CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1([NH3+])CO ZINC000218492451 351959170 /nfs/dbraw/zinc/95/91/70/351959170.db2.gz YCFCQWGIZJQVDB-DCAQKATOSA-N 1 0 259.302 0.026 40 0 CCABRO CC(=O)N(C(C)C)[C@H]1CC[C@H](NC(=O)C[NH3+])CC1 ZINC000242495104 352307145 /nfs/dbraw/zinc/30/71/45/352307145.db2.gz FUOVQPPWKAUPFM-HAQNSBGRSA-N 1 0 255.362 0.629 40 0 CCABRO O=C(C[C@H]1C[NH2+]Cc2ccnn21)NCC1CCOCC1 ZINC000247855368 352426952 /nfs/dbraw/zinc/42/69/52/352426952.db2.gz KIZHEJYENWUYLO-ZDUSSCGKSA-N 1 0 278.356 0.460 40 0 CCABRO O=C(CO)N1CCO[C@]2(CCCC[C@H]2[NH+]2CCCC2)C1 ZINC000306136905 354173115 /nfs/dbraw/zinc/17/31/15/354173115.db2.gz QGIWOIWFBDVTQM-UKRRQHHQSA-N 1 0 282.384 0.615 40 0 CCABRO CN(C)C(=O)[C@@]1(C)C[N@H+](CC2(O)CCCC2)CCO1 ZINC000585282511 359259508 /nfs/dbraw/zinc/25/95/08/359259508.db2.gz FLMNMXXDTILJJM-CYBMUJFWSA-N 1 0 270.373 0.471 40 0 CCABRO O=C(C[C@H]1C[NH2+]Cc2cccn2C1)N1CCOCC1 ZINC000585099214 359249570 /nfs/dbraw/zinc/24/95/70/359249570.db2.gz VRBITKFZIFFLCB-LBPRGKRZSA-N 1 0 263.341 0.456 40 0 CCABRO CNC(=O)C[C@@H]1C[N@H+](CC2CCOCC2)Cc2ccnn21 ZINC000585112505 359249931 /nfs/dbraw/zinc/24/99/31/359249931.db2.gz QJYDTLMGNYJVOS-CQSZACIVSA-N 1 0 292.383 0.803 40 0 CCABRO Cc1cc(-c2nccn2C)nc([C@@H]2CC[N@H+](CCO)C2)n1 ZINC000585178881 359255075 /nfs/dbraw/zinc/25/50/75/359255075.db2.gz XSPFXDJKWOIWIL-GFCCVEGCSA-N 1 0 287.367 0.967 40 0 CCABRO CC(C)n1nccc1C[NH2+]CCN1CCOCC1 ZINC000256053212 190004423 /nfs/dbraw/zinc/00/44/23/190004423.db2.gz QNINUKKTNZVNBO-UHFFFAOYSA-N 1 0 252.362 0.886 40 0 CCABRO CC(=O)NC(=O)[C@]1(CCCc2ccncn2)CC[NH2+]1 ZINC000257199591 190010938 /nfs/dbraw/zinc/01/09/38/190010938.db2.gz AAASAMLRNJHXCS-ZDUSSCGKSA-N 1 0 262.313 0.194 40 0 CCABRO COc1ccc(C(=O)N2CC[C@](O)(C[NH+](C)C)C2)cn1 ZINC000257233900 190016836 /nfs/dbraw/zinc/01/68/36/190016836.db2.gz GRFURBGDMKXDSC-AWEZNQCLSA-N 1 0 279.340 0.229 40 0 CCABRO COCC[N@@H+]1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 ZINC000257221586 190014504 /nfs/dbraw/zinc/01/45/04/190014504.db2.gz DPTBTOFGVSSHIQ-CHWSQXEVSA-N 1 0 255.289 0.896 40 0 CCABRO C[NH2+]C[C@]1(O)CCN(c2ccnc3cccnc32)C1 ZINC000257247746 190019003 /nfs/dbraw/zinc/01/90/03/190019003.db2.gz JAHGDXZDKQDHRY-CQSZACIVSA-N 1 0 258.325 0.790 40 0 CCABRO O=C(N[C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O)c1ccnnc1 ZINC000257270512 190023903 /nfs/dbraw/zinc/02/39/03/190023903.db2.gz MUNPVQZERHUDBS-MGPQQGTHSA-N 1 0 290.367 0.584 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)c2cccc(F)c2)C[C@H]1O ZINC000257252322 190021138 /nfs/dbraw/zinc/02/11/38/190021138.db2.gz JUJJQWJOCOCAAK-VXGBXAGGSA-N 1 0 252.289 0.573 40 0 CCABRO C[NH+](C)C[C@]1(O)CCN(C(=O)/C=C/c2cccnc2)C1 ZINC000257259117 190021952 /nfs/dbraw/zinc/02/19/52/190021952.db2.gz 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ZINC000257332845 190035526 /nfs/dbraw/zinc/03/55/26/190035526.db2.gz XYYRMNNFHBILHP-LLVKDONJSA-N 1 0 277.372 0.449 40 0 CCABRO C[NH+](C)C[C@@H]1CO[C@]2(C1)COCCN(c1ncccn1)C2 ZINC000096240630 256829169 /nfs/dbraw/zinc/82/91/69/256829169.db2.gz RCFJMPKLUOPPEM-HIFRSBDPSA-N 1 0 292.383 0.650 40 0 CCABRO C[NH+](C)CCCNC(=O)c1cccc(NS(C)(=O)=O)c1 ZINC000010314815 388767036 /nfs/dbraw/zinc/76/70/36/388767036.db2.gz JJONYFKEKKPEAA-UHFFFAOYSA-N 1 0 299.396 0.740 40 0 CCABRO CN1CCN(C(=[NH2+])N=C2N=C3c4ccccc4N=C3N2)CC1 ZINC000010339326 388767971 /nfs/dbraw/zinc/76/79/71/388767971.db2.gz VAAYKRMFBJYCRG-UHFFFAOYSA-N 1 0 295.350 0.661 40 0 CCABRO CCOC(=O)[C@H](C[NH3+])[C@](C)(CC)N1CCOCC1 ZINC000072210442 388959986 /nfs/dbraw/zinc/95/99/86/388959986.db2.gz RDXLJGOSDRQMHO-AAEUAGOBSA-N 1 0 258.362 0.625 40 0 CCABRO CC(=O)N1CCC(c2nnc3n2CC[N@@H+](C)C3)CC1 ZINC000072352910 388961325 /nfs/dbraw/zinc/96/13/25/388961325.db2.gz BRKAKKMYFBUOHT-UHFFFAOYSA-N 1 0 263.345 0.449 40 0 CCABRO CC(C)(C)OC(=O)N1CCC[C@@H](CNC(=O)C[NH3+])C1 ZINC000079390201 388995423 /nfs/dbraw/zinc/99/54/23/388995423.db2.gz JRQHPDRCYQOWHM-JTQLQIEISA-N 1 0 271.361 0.708 40 0 CCABRO CC(=O)N(C[C@H]1CCCCN1C(=O)[C@H](C)[NH3+])C1CC1 ZINC000079417793 388995844 /nfs/dbraw/zinc/99/58/44/388995844.db2.gz WLZQPEZVZSSWKH-GXFFZTMASA-N 1 0 267.373 0.726 40 0 CCABRO CC(C)(C)OC(=O)NC[C@@H]1CCCN(C(=O)C[NH3+])C1 ZINC000079408993 388995911 /nfs/dbraw/zinc/99/59/11/388995911.db2.gz GERGCRPXTLISRV-JTQLQIEISA-N 1 0 271.361 0.708 40 0 CCABRO C[C@H]([NH3+])C(=O)N1CC[C@H](N(C)C(=O)OC(C)(C)C)C1 ZINC000079409518 388996108 /nfs/dbraw/zinc/99/61/08/388996108.db2.gz BNKZLILNRMCUAU-UWVGGRQHSA-N 1 0 271.361 0.801 40 0 CCABRO CC(C)(C)OC(=O)NCC1CCN(C(=O)C[NH3+])CC1 ZINC000079409005 388996397 /nfs/dbraw/zinc/99/63/97/388996397.db2.gz IMXSDLQGDVQAAC-UHFFFAOYSA-N 1 0 271.361 0.708 40 0 CCABRO CC[NH+](CC)C[C@@H]1Cn2ccnc2CN(C(N)=O)C1 ZINC000096188306 389048350 /nfs/dbraw/zinc/04/83/50/389048350.db2.gz IOWBEXWCCCJLRM-LLVKDONJSA-N 1 0 265.361 0.735 40 0 CCABRO Cn1cc(C(=O)NCc2cncc3c2CC[NH2+]C3)cn1 ZINC000096189509 389049129 /nfs/dbraw/zinc/04/91/29/389049129.db2.gz TUSRYIIPBOHFOV-UHFFFAOYSA-N 1 0 271.324 0.391 40 0 CCABRO COCC[N@@H+]1CCC2(CN(c3ncc(F)cn3)C2)C1 ZINC000096202480 389051600 /nfs/dbraw/zinc/05/16/00/389051600.db2.gz KUZIDMUZBNVNBU-UHFFFAOYSA-N 1 0 266.320 0.774 40 0 CCABRO COCC(=O)N1CC2(C1)CC[N@H+](Cc1ccncc1)C2 ZINC000096202556 389051652 /nfs/dbraw/zinc/05/16/52/389051652.db2.gz ZFWDCXJYPUFCKP-UHFFFAOYSA-N 1 0 275.352 0.762 40 0 CCABRO Cc1csc(C[N@H+]2C[C@@H]3COC[C@]3(C(=O)N(C)C)C2)n1 ZINC000096206376 389052792 /nfs/dbraw/zinc/05/27/92/389052792.db2.gz QRFNNNACIGIULE-BXUZGUMPSA-N 1 0 295.408 0.988 40 0 CCABRO CCOCC(=O)N1C[C@@H]2C[N@H+](CC3CC3)CCO[C@@H]2C1 ZINC000096216263 389053146 /nfs/dbraw/zinc/05/31/46/389053146.db2.gz IQLRQIOGPGCULL-UONOGXRCSA-N 1 0 282.384 0.592 40 0 CCABRO COCCN1CC[C@@]2(CCCN(C(=O)C[NH+](C)C)C2)C1=O ZINC000096224013 389054114 /nfs/dbraw/zinc/05/41/14/389054114.db2.gz ZYXDYOFHLIBNFD-OAHLLOKOSA-N 1 0 297.399 0.036 40 0 CCABRO Cn1cc(N2C[C@@H]3C[N@H+](Cc4cccnc4)C[C@@H]3C2=O)cn1 ZINC000096245242 389056559 /nfs/dbraw/zinc/05/65/59/389056559.db2.gz VVCOBUNTECUFIO-ZFWWWQNUSA-N 1 0 297.362 0.910 40 0 CCABRO OCC[N@@H+]1CCO[C@@H]2[C@@H](Cn3ccnc3)CC[C@H]21 ZINC000096250347 389057026 /nfs/dbraw/zinc/05/70/26/389057026.db2.gz PHGYABWWMIDBIO-JHJVBQTASA-N 1 0 251.330 0.355 40 0 CCABRO O=C(NCc1ccccc1)C1=NO[C@@]2(CC[NH2+]C2)C1 ZINC000096268894 389057939 /nfs/dbraw/zinc/05/79/39/389057939.db2.gz HQONNJBEPTVFHL-AWEZNQCLSA-N 1 0 259.309 0.811 40 0 CCABRO CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2C1CCC1 ZINC000096041579 389043727 /nfs/dbraw/zinc/04/37/27/389043727.db2.gz REGWBAVOGDILNC-GZBFAFLISA-N 1 0 282.384 0.876 40 0 CCABRO C[NH+](C)C[C@]12COC[C@H]1CN(c1ncc(F)cn1)C2 ZINC000096108248 389044615 /nfs/dbraw/zinc/04/46/15/389044615.db2.gz NHLCZKVASPLRFJ-MFKMUULPSA-N 1 0 266.320 0.630 40 0 CCABRO C[C@@H]1CCCN1C(=O)C1=NO[C@@]2(C1)CCC[NH2+]C2 ZINC000096157272 389045892 /nfs/dbraw/zinc/04/58/92/389045892.db2.gz XUDAGHOQWKRMMP-ZWNOBZJWSA-N 1 0 251.330 0.896 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(C[NH3+])CO ZINC000242463499 389202059 /nfs/dbraw/zinc/20/20/59/389202059.db2.gz DDDIZISGMUMPRN-TUAOUCFPSA-N 1 0 289.784 0.788 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(N)C[NH3+] ZINC000242688605 389202800 /nfs/dbraw/zinc/20/28/00/389202800.db2.gz VUQCUJWKPOMWSJ-YNEHKIRRSA-N 1 0 268.382 0.552 40 0 CCABRO CC(C)C[N@@H+]1C[C@H]2C[C@@H](O)CN2C2(CN(C)C2)C1 ZINC000514289209 390466817 /nfs/dbraw/zinc/46/68/17/390466817.db2.gz JOPOUFAPIBMEEG-CHWSQXEVSA-N 1 0 253.390 0.077 40 0 biogenic,in-vitro CCABRO COc1ccc(-c2nnc3n(c2=O)CC[C@]32CC[NH2+]C2)cc1 ZINC000306126227 286265035 /nfs/dbraw/zinc/26/50/35/286265035.db2.gz DQBMCEMEWQQKMZ-INIZCTEOSA-N 1 0 298.346 0.949 40 0 CCABRO O=C([C@@H]1CO[C@@H]2CC[NH2+]C[C@@H]2C1)N1CCCCO1 ZINC000306143385 304374989 /nfs/dbraw/zinc/37/49/89/304374989.db2.gz YAVSPRKFEGCDEW-SDDRHHMPSA-N 1 0 254.330 0.555 40 0 CCABRO C[C@@H](NC(=O)C(=O)NCCC[NH+](C)C)c1ccccc1 ZINC000008265804 170327532 /nfs/dbraw/zinc/32/75/32/170327532.db2.gz MRJYFCJGPLKXGG-GFCCVEGCSA-N 1 0 277.368 0.932 40 0 CCABRO C[NH+](C)CCCNS(=O)(=O)c1cccc(N)c1 ZINC000022174776 171369990 /nfs/dbraw/zinc/36/99/90/171369990.db2.gz KUVBBGBWTUHOKP-UHFFFAOYSA-N 1 0 257.359 0.499 40 0 CCABRO [NH3+]C[C@H]1CN(C(=O)OCc2ccccc2)CCO1 ZINC000034580809 171845041 /nfs/dbraw/zinc/84/50/41/171845041.db2.gz JLHGVBVBEFSEEY-LBPRGKRZSA-N 1 0 250.298 0.983 40 0 CCABRO O[C@]1(Cn2cccn2)C[NH2+]CCN(Cc2cccnc2)C1 ZINC000072343687 176372114 /nfs/dbraw/zinc/37/21/14/176372114.db2.gz ZUGSKOSWTUSNMR-OAHLLOKOSA-N 1 0 287.367 0.115 40 0 CCABRO Cc1nnsc1CNC(=O)CC1CC[NH2+]CC1 ZINC000072356448 176375824 /nfs/dbraw/zinc/37/58/24/176375824.db2.gz NROPSFDWBHHVBO-UHFFFAOYSA-N 1 0 254.359 0.852 40 0 CCABRO COCCNC(=O)c1cc(C)nc(C2CC[NH+](C)CC2)n1 ZINC000072365634 176381293 /nfs/dbraw/zinc/38/12/93/176381293.db2.gz WMDRGXCHYNTCQQ-UHFFFAOYSA-N 1 0 292.383 0.970 40 0 CCABRO O=C(NC1CCOCC1)c1cncc([C@H]2CCC[NH2+]2)n1 ZINC000072387072 176392921 /nfs/dbraw/zinc/39/29/21/176392921.db2.gz UNMIETSSOLRZDR-LLVKDONJSA-N 1 0 276.340 0.810 40 0 CCABRO COCCC[NH2+]Cc1cnc(N2CCOCC2)nc1 ZINC000062717771 262303036 /nfs/dbraw/zinc/30/30/36/262303036.db2.gz MKMNLXGPWRVLCX-UHFFFAOYSA-N 1 0 266.345 0.439 40 0 CCABRO C[C@H]1CN(c2nc(Br)cnc2N)CC[NH2+]1 ZINC000006745330 274597749 /nfs/dbraw/zinc/59/77/49/274597749.db2.gz IXVFIGMMPKAQFO-LURJTMIESA-N 1 0 272.150 0.619 40 0 CCABRO CC1(C)CC(N2CC[NH+](CCO)CC2)=CC(=S)N1 ZINC000022862592 275808599 /nfs/dbraw/zinc/80/85/99/275808599.db2.gz POHBPMZVOIDPOU-UHFFFAOYSA-N 1 0 269.414 0.991 40 0 CCABRO CCCS(=O)(=O)N1Cc2cncn2[C@H](C[NH+](C)C)C1 ZINC000248154550 276020184 /nfs/dbraw/zinc/02/01/84/276020184.db2.gz YSZVXKBGBUSVCK-GFCCVEGCSA-N 1 0 286.401 0.541 40 0 CCABRO CC(=O)N(C1CC1)[C@@H]1CCN(C(=O)[C@@H]([NH3+])C(C)C)C1 ZINC000079418081 276949334 /nfs/dbraw/zinc/94/93/34/276949334.db2.gz IDIDNHZWPKOUTI-OLZOCXBDSA-N 1 0 267.373 0.582 40 0 CCABRO CC(C)(C)OC(=O)N1CCC(NC(=O)C[NH3+])CC1 ZINC000079390195 277180958 /nfs/dbraw/zinc/18/09/58/277180958.db2.gz YOZHOUHOIJAYKP-UHFFFAOYSA-N 1 0 257.334 0.461 40 0 CCABRO CC(C)[C@H]([NH3+])C(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000136342235 280273299 /nfs/dbraw/zinc/27/32/99/280273299.db2.gz WQAGSWMDHCGAIU-ZOWXZIJZSA-N 1 0 289.379 0.777 40 0 CCABRO CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C[NH3+])CO)cc1 ZINC000218402658 281421523 /nfs/dbraw/zinc/42/15/23/281421523.db2.gz VAVKNMQOGSZKHT-MCIONIFRSA-N 1 0 283.393 0.697 40 0 CCABRO Fc1ccc(C[NH2+]C23CN4CN(CN(C4)C2)C3)cc1 ZINC000019319719 294743279 /nfs/dbraw/zinc/74/32/79/294743279.db2.gz WUHIHUODSHYEIK-UHFFFAOYSA-N 1 0 262.332 0.473 40 0 CCABRO Cc1cc(C)nc(N2CCN(C)[C@@H](C(=O)N(C)C)C2)n1 ZINC000248030390 334293789 /nfs/dbraw/zinc/29/37/89/334293789.db2.gz SWJKZRVXFNZKBJ-GFCCVEGCSA-N 1 0 277.372 0.302 40 0 CCABRO CS[C@@H](CO)[C@@H](C)NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000096485623 533932870 /nfs/dbraw/zinc/93/28/70/533932870.db2.gz LLLCCAMDOWWHLW-MXWKQRLJSA-N 1 0 260.403 0.557 40 0 CCABRO CN(C)C(=O)[C@@H]1C[C@@H]2CC[N@@H+](C3CCOCC3)C[C@@H]2O1 ZINC000096040982 185069336 /nfs/dbraw/zinc/06/93/36/185069336.db2.gz CCVFZCKHCKMXEM-UBHSHLNASA-N 1 0 282.384 0.733 40 0 CCABRO Cn1cc(C[NH2+]C[C@@H]2OCCc3cn(C)nc32)cn1 ZINC000096044267 185071927 /nfs/dbraw/zinc/07/19/27/185071927.db2.gz CTDAPLJDKQBGHK-LBPRGKRZSA-N 1 0 261.329 0.557 40 0 CCABRO CNC(=O)[C@@H]1C[C@H]2CN(C(=O)N(C)C)C[C@H]2[N@@H+]1C(C)C ZINC000096054246 185075396 /nfs/dbraw/zinc/07/53/96/185075396.db2.gz AWQFWEGKJUHJJL-SDDRHHMPSA-N 1 0 282.388 0.197 40 0 CCABRO COCCNC(=O)[C@@H]1C[C@@H]2[C@@H](CC[N@@H+]2Cc2ccco2)O1 ZINC000096055569 185076779 /nfs/dbraw/zinc/07/67/79/185076779.db2.gz FTTYXNWOJVPDAH-MCIONIFRSA-N 1 0 294.351 0.774 40 0 CCABRO CNC(=O)[C@H]1CC[C@@H]2[C@@H](CC[N@@H+]2Cc2cnn(C)c2)O1 ZINC000096057528 185077131 /nfs/dbraw/zinc/07/71/31/185077131.db2.gz ZJGHPKKMDSHUMN-JHJVBQTASA-N 1 0 278.356 0.288 40 0 CCABRO CC(=O)N1CCO[C@@H]2CC[N@@H+](Cc3cncn3C)CC[C@@H]21 ZINC000096082299 185092647 /nfs/dbraw/zinc/09/26/47/185092647.db2.gz ZBRCCLLBAJNSRH-LSDHHAIUSA-N 1 0 292.383 0.632 40 0 CCABRO CN(C)C(=O)NC[C@]12COC[C@H]1C[N@H+](Cc1ccoc1)C2 ZINC000096108292 185100175 /nfs/dbraw/zinc/10/01/75/185100175.db2.gz JWIZCOWJUHKYPY-HIFRSBDPSA-N 1 0 293.367 0.999 40 0 CCABRO CCS(=O)(=O)NC[C@]12COC[C@H]1C[N@@H+](C(C)C)C2 ZINC000096108382 349617836 /nfs/dbraw/zinc/61/78/36/349617836.db2.gz XYQXYBMNNKLPGZ-NEPJUHHUSA-N 1 0 276.402 0.283 40 0 CCABRO [NH3+][C@H]1CCCN(c2nc(C(F)(F)F)cc(=O)[nH]2)C1 ZINC000096516714 349620325 /nfs/dbraw/zinc/62/03/25/349620325.db2.gz FFZTVNNKYNIVSB-LURJTMIESA-N 1 0 262.235 0.716 40 0 CCABRO CC1(C)C(=O)[C@]2(C(=O)N3CC[NH2+]CC3)CC[C@H]1C2 ZINC000085385544 179046178 /nfs/dbraw/zinc/04/61/78/179046178.db2.gz SOOJMVUQHXUCBV-HZMBPMFUSA-N 1 0 250.342 0.814 40 0 CCABRO CC1(C)[C@H]2CC[C@]1(C(=O)N1CC[NH2+]CC1)C(=O)C2 ZINC000085385726 179046530 /nfs/dbraw/zinc/04/65/30/179046530.db2.gz JABAOMYJRWSLEM-IINYFYTJSA-N 1 0 250.342 0.814 40 0 CCABRO O=C1CCC[C@H]2[C@H]3C[C@@H](CN12)[C@@H]1C[C@H](O)CC[N@@H+]1C3 ZINC000002004304 347963932 /nfs/dbraw/zinc/96/39/32/347963932.db2.gz JVYKIBAJVKEZSQ-HPCHECBXSA-N 1 0 264.369 0.843 40 0 in-vitro CCABRO CC[C@@H](CO)[NH2+]C[C@H](O)COc1ccccc1C(C)=O ZINC000002701406 347970826 /nfs/dbraw/zinc/97/08/26/347970826.db2.gz XTIQEWDLEXPPDR-STQMWFEESA-N 1 0 281.352 0.989 40 0 CCABRO C[NH+](C)C[C@@H](NC(=O)c1nonc1N)c1ccccc1 ZINC000019581803 348066095 /nfs/dbraw/zinc/06/60/95/348066095.db2.gz BORKJJBAPUUVFB-SNVBAGLBSA-N 1 0 275.312 0.685 40 0 CCABRO Nc1nnc(CC(=O)N2CCC([NH+]3CCCC3)CC2)s1 ZINC000019656154 348066724 /nfs/dbraw/zinc/06/67/24/348066724.db2.gz SQSILKAMSUWWEZ-UHFFFAOYSA-N 1 0 295.412 0.750 40 0 CCABRO [NH3+]CCc1cc(N2CCOCC2)nc(NC2CC2)n1 ZINC000019291960 348059035 /nfs/dbraw/zinc/05/90/35/348059035.db2.gz ATGPNRDUAROLHZ-UHFFFAOYSA-N 1 0 263.345 0.389 40 0 CCABRO OC[C@@]1(C[NH2+]Cc2ccc(F)cc2)C[C@@H](O)[C@@H](O)C1 ZINC000107430775 186174477 /nfs/dbraw/zinc/17/44/77/186174477.db2.gz HINLZBJKDAAMMC-WDNDVIMCSA-N 1 0 269.316 0.410 40 0 biogenic,in-vitro CCABRO CC[C@@H](O)[C@H]1CCCC[N@@H+]1C[C@@H](O)CN1CCCC1=O ZINC000195530864 351918494 /nfs/dbraw/zinc/91/84/94/351918494.db2.gz XWWGBUFRGDHLSK-MGPQQGTHSA-N 1 0 284.400 0.595 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(C[NH3+])CO ZINC000218083775 351954249 /nfs/dbraw/zinc/95/42/49/351954249.db2.gz OMANGMOCHFDKMK-MELADBBJSA-N 1 0 299.392 0.533 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C[NH3+])CO ZINC000218381258 351957479 /nfs/dbraw/zinc/95/74/79/351957479.db2.gz DDDIZISGMUMPRN-QJPTWQEYSA-N 1 0 289.784 0.788 40 0 CCABRO CNC(=O)[C@@H](C1CC1)[N@@H+]1CCC[C@H]1C(=O)NC(C)C ZINC000225404396 352003149 /nfs/dbraw/zinc/00/31/49/352003149.db2.gz DHNYLVZZRLRMSQ-NWDGAFQWSA-N 1 0 267.373 0.500 40 0 biogenic,in-vitro CCABRO COc1ccccc1[C@H]1CN(C(=O)C[NH3+])CCN1C ZINC000257284723 352552853 /nfs/dbraw/zinc/55/28/53/352552853.db2.gz PDZGVUYFKCPUTF-GFCCVEGCSA-N 1 0 263.341 0.469 40 0 CCABRO [NH3+]CC1(O)CCN(c2ccnc3ccncc32)CC1 ZINC000257292762 352553067 /nfs/dbraw/zinc/55/30/67/352553067.db2.gz QMVVBCGMEXMMSK-UHFFFAOYSA-N 1 0 258.325 0.920 40 0 CCABRO Cc1nn(C)c(C)c1CC(=O)NCC[N@H+]1CC=CCC1 ZINC000280274895 353352190 /nfs/dbraw/zinc/35/21/90/353352190.db2.gz PUZLYAMXNOAAQB-UHFFFAOYSA-N 1 0 276.384 0.958 40 0 CCABRO O=C(COCC[C@H]1CO[C@H]2C[NH2+]C[C@@H]12)N1CCCC1 ZINC000306124792 354172626 /nfs/dbraw/zinc/17/26/26/354172626.db2.gz BZRVIRKMDQDWPA-AVGNSLFASA-N 1 0 268.357 0.250 40 0 CCABRO COC(=O)c1cc2c(nc1N1CCOCC1)CC[NH2+]CC2 ZINC000306124703 354172760 /nfs/dbraw/zinc/17/27/60/354172760.db2.gz BWYOQKMLEWTOKJ-UHFFFAOYSA-N 1 0 291.351 0.393 40 0 CCABRO C[C@H](CO)Nc1nc(NCc2ccccn2)cc(C2CC2)[nH+]1 ZINC000329067982 354252078 /nfs/dbraw/zinc/25/20/78/354252078.db2.gz YLNFCFLXJUHABA-LLVKDONJSA-N 1 0 299.378 0.998 40 0 CCABRO OCCNc1nc(NCc2cccnc2)cc(C2CC2)[nH+]1 ZINC000329011479 202150720 /nfs/dbraw/zinc/15/07/20/202150720.db2.gz MFBPCPQTCGGSHZ-UHFFFAOYSA-N 1 0 285.351 0.609 40 0 CCABRO CO[C@]1(CCC(N)=O)CCC[N@H+](Cc2c[nH]nc2C)C1 ZINC000585276022 359258377 /nfs/dbraw/zinc/25/83/77/359258377.db2.gz LCXDSJZTXIYGGE-AWEZNQCLSA-N 1 0 280.372 0.965 40 0 CCABRO COC[C@H]1C[N@H+](C)C[C@@]12CCN(C(=O)c1ccnn1C)C2 ZINC000585103063 359248991 /nfs/dbraw/zinc/24/89/91/359248991.db2.gz PAJGRFLMIRZZNI-IUODEOHRSA-N 1 0 292.383 0.460 40 0 CCABRO Cc1ccc(OC[C@@]2(O)CC[N@H+](CCC(N)=O)C2)cc1 ZINC000585269003 359255122 /nfs/dbraw/zinc/25/51/22/359255122.db2.gz HDRKXYZPCIGKCV-OAHLLOKOSA-N 1 0 278.352 0.686 40 0 CCABRO CCN(CC)C(=O)C[N@@H+]1CC[C@@H](OC)[C@H](CC(N)=O)C1 ZINC000585275440 359256295 /nfs/dbraw/zinc/25/62/95/359256295.db2.gz CGTNAJNSVLADEL-VXGBXAGGSA-N 1 0 285.388 0.067 40 0 CCABRO CNC(=O)[C@]1(C)C[N@H+](CC2(O)CCCC2)CCO1 ZINC000585287412 359260373 /nfs/dbraw/zinc/26/03/73/359260373.db2.gz WBNFOERHVKMVML-LBPRGKRZSA-N 1 0 256.346 0.128 40 0 CCABRO C[NH+](C)C/C=C/C(=O)N[C@@H]1CC[C@@H](n2ccnc2)[C@@H]1O ZINC000585289742 359262296 /nfs/dbraw/zinc/26/22/96/359262296.db2.gz MZIYPODYPPBOAM-OCPRDKBASA-N 1 0 278.356 0.182 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)/C=C/c2ccncc2)C1 ZINC000257201573 190010772 /nfs/dbraw/zinc/01/07/72/190010772.db2.gz AIEVMSDIBFRJEE-BWPKMQGJSA-N 1 0 275.352 0.620 40 0 CCABRO CNc1cc(CC2CC[NH+]([C@H]3COC[C@H]3O)CC2)ncn1 ZINC000257253709 190020631 /nfs/dbraw/zinc/02/06/31/190020631.db2.gz JZZHNZULXVDNJA-UONOGXRCSA-N 1 0 292.383 0.533 40 0 CCABRO CNc1cc(CC2CC[NH+]([C@H]3COC[C@@H]3O)CC2)ncn1 ZINC000257253707 190021191 /nfs/dbraw/zinc/02/11/91/190021191.db2.gz JZZHNZULXVDNJA-KBPBESRZSA-N 1 0 292.383 0.533 40 0 CCABRO COCc1nnc(C2CC[NH+]([C@H]3COC[C@@H]3O)CC2)o1 ZINC000257313797 190031743 /nfs/dbraw/zinc/03/17/43/190031743.db2.gz UUEIELZHDFPAID-QWRGUYRKSA-N 1 0 283.328 0.155 40 0 CCABRO COC(=O)[C@H]1CN(CC[NH3+])CCN1C(=O)OC(C)(C)C ZINC000079430441 291902249 /nfs/dbraw/zinc/90/22/49/291902249.db2.gz MQGLAVWHOLAXAC-SNVBAGLBSA-N 1 0 287.360 0.039 40 0 CCABRO O=C(c1cscn1)N1C[C@@H]2C[N@H+]([C@H]3CCOC3)C[C@@H]2C1 ZINC000096161814 256815162 /nfs/dbraw/zinc/81/51/62/256815162.db2.gz RTFCAZNHVKLPPF-TUAOUCFPSA-N 1 0 293.392 0.936 40 0 CCABRO C([C@H]1CCCO1)[NH+]1CCN(C[C@@H]2CCCO2)CC1 ZINC000023478682 388805365 /nfs/dbraw/zinc/80/53/65/388805365.db2.gz HELLWHMNJKRRLE-OKILXGFUSA-N 1 0 254.374 0.962 40 0 CCABRO C[n+]1cccc(CN2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)c1 ZINC000004755907 388760387 /nfs/dbraw/zinc/76/03/87/388760387.db2.gz HEMUIXMMIUNTKT-KPWCQOOUSA-N 1 0 269.324 0.818 40 0 CCABRO O=C1NC2(CC[NH2+]CC2)C(=O)N1Cc1ccc(F)cc1 ZINC000026478762 388822379 /nfs/dbraw/zinc/82/23/79/388822379.db2.gz JFCYJWQGOALQLF-UHFFFAOYSA-N 1 0 277.299 1.000 40 0 CCABRO C[NH+](C)CCNC(=O)[C@H]1CCCN(c2cccnn2)C1 ZINC000072381158 388961194 /nfs/dbraw/zinc/96/11/94/388961194.db2.gz ORRCQQAIGGNACT-LBPRGKRZSA-N 1 0 277.372 0.371 40 0 CCABRO CN(C[C@H]1CCN(C(=O)C[NH3+])C1)C(=O)OC(C)(C)C ZINC000079409038 388995826 /nfs/dbraw/zinc/99/58/26/388995826.db2.gz JCHFWSDGPZJYIM-SNVBAGLBSA-N 1 0 271.361 0.661 40 0 CCABRO CC(=O)N(C[C@@H]1CCCN1C(=O)[C@H](C)[NH3+])C(C)C ZINC000079417692 388995862 /nfs/dbraw/zinc/99/58/62/388995862.db2.gz HRZIFLIJPNZBET-JQWIXIFHSA-N 1 0 255.362 0.582 40 0 CCABRO CN(C(=O)OC(C)(C)C)[C@H]1CCN(C(=O)C[NH3+])C1 ZINC000079409014 388996120 /nfs/dbraw/zinc/99/61/20/388996120.db2.gz IZOVLSAQCPIUGA-VIFPVBQESA-N 1 0 257.334 0.413 40 0 CCABRO CC(=O)N(C[C@@H]1CCCN1C(=O)[C@H](C)[NH3+])C1CC1 ZINC000079417764 388996353 /nfs/dbraw/zinc/99/63/53/388996353.db2.gz SFPGMBZHLNNHAB-CABZTGNLSA-N 1 0 253.346 0.336 40 0 CCABRO CN(C)C(=O)N[C@@H]1C[N@H+]([C@H]2CCOC2)[C@@H]2CCCO[C@H]12 ZINC000096185861 389048016 /nfs/dbraw/zinc/04/80/16/389048016.db2.gz ZPVVDKJEBAQQEI-UMSGYPCISA-N 1 0 283.372 0.278 40 0 CCABRO COCCC(=O)N1CCc2ncc(C[NH+](C)C)n2CC1 ZINC000096196820 389050537 /nfs/dbraw/zinc/05/05/37/389050537.db2.gz KASAXVBDZBQHLA-UHFFFAOYSA-N 1 0 280.372 0.366 40 0 CCABRO CS(=O)(=O)NCc1cnc2n1CC[N@@H+](CC1CC1)CC2 ZINC000096197027 389050727 /nfs/dbraw/zinc/05/07/27/389050727.db2.gz LDDBNBAYOIXBPO-UHFFFAOYSA-N 1 0 298.412 0.200 40 0 CCABRO CC(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCCCC2)[C@@H]1O ZINC000096296078 389058624 /nfs/dbraw/zinc/05/86/24/389058624.db2.gz AVZDHHPENATZQF-UPJWGTAASA-N 1 0 256.346 0.173 40 0 biogenic,in-vitro CCABRO C[C@@H](CNC(=O)C(=O)NCCC[NH+](C)C)c1ccccc1 ZINC000408706657 389374900 /nfs/dbraw/zinc/37/49/00/389374900.db2.gz BYGMTRFPUMJNHO-ZDUSSCGKSA-N 1 0 291.395 0.974 40 0 CCABRO COCC[N@@H+]1CC[C@@H](NC(=O)c2cc[nH]c(=O)c2)C1 ZINC000268378296 132001596 /nfs/dbraw/zinc/00/15/96/132001596.db2.gz ISYYYDXRNZFRBW-LLVKDONJSA-N 1 0 265.313 0.238 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)COc2ccccc2F)C1 ZINC000257208773 397439633 /nfs/dbraw/zinc/43/96/33/397439633.db2.gz BNNXZXZSRBBONZ-HNNXBMFYSA-N 1 0 296.342 0.730 40 0 CCABRO Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C[NH3+])cc1 ZINC000218249139 292237947 /nfs/dbraw/zinc/23/79/47/292237947.db2.gz KHRKXHRBEPVVQH-GRYCIOLGSA-N 1 0 254.355 0.162 40 0 CCABRO COc1ccc(S(=O)(=O)NC2CC[NH2+]CC2)cc1 ZINC000020272014 171126814 /nfs/dbraw/zinc/12/68/14/171126814.db2.gz DYHUYAWBMDZWFY-UHFFFAOYSA-N 1 0 270.354 0.726 40 0 CCABRO CC[NH+](CC)CCNCC(=O)NC[C@H]1CCCO1 ZINC000022586260 171393468 /nfs/dbraw/zinc/39/34/68/171393468.db2.gz AUHIGXVGBQIVRQ-GFCCVEGCSA-N 1 0 257.378 0.213 40 0 CCABRO COc1cccc(CNC(=O)CN2CC[NH2+]CC2)c1 ZINC000023292064 171419107 /nfs/dbraw/zinc/41/91/07/171419107.db2.gz RRCGFYXNNVGTRZ-UHFFFAOYSA-N 1 0 263.341 0.217 40 0 CCABRO CNC(=O)CCc1cc([C@H]2CCC[NH2+]C2)nc(C)n1 ZINC000072344297 176373157 /nfs/dbraw/zinc/37/31/57/176373157.db2.gz NPNKKXVAZURLCS-NSHDSACASA-N 1 0 262.357 0.931 40 0 CCABRO Cc1nc(NCCN2CCCC2=O)cc([C@H]2CC[NH2+]C2)n1 ZINC000072365322 176380521 /nfs/dbraw/zinc/38/05/21/176380521.db2.gz FEKALMDKLPTUPL-LBPRGKRZSA-N 1 0 289.383 0.896 40 0 CCABRO CN1CCO[C@@](C)(C(=O)NCC[NH+]2CCCCC2)C1 ZINC000072379360 176386803 /nfs/dbraw/zinc/38/68/03/176386803.db2.gz LYGHIFFMNBILDQ-CQSZACIVSA-N 1 0 269.389 0.309 40 0 CCABRO CCn1cc(CN2C[C@H]3C[C@@H](O)C[N@@H+]3C[C@@H]2C)c(C)n1 ZINC000072397621 176394684 /nfs/dbraw/zinc/39/46/84/176394684.db2.gz UOKYUADQWROVLG-NILFDRSVSA-N 1 0 278.400 0.851 40 0 CCABRO Cc1nn(C)cc1CN1C[C@@H]2C[C@@H](O)C[N@H+]2C[C@@H]1C ZINC000072397610 176394706 /nfs/dbraw/zinc/39/47/06/176394706.db2.gz CGUUGCLTYQVKAY-LEWSCRJBSA-N 1 0 264.373 0.368 40 0 CCABRO [NH3+]C[C@@H]1CCCCN1S(=O)(=O)c1ccccn1 ZINC000079440620 177491003 /nfs/dbraw/zinc/49/10/03/177491003.db2.gz CVFUWNBKSMQEMN-JTQLQIEISA-N 1 0 255.343 0.584 40 0 CCABRO CC(=O)NCC(=O)N[C@@H]1CCCC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257274915 277029010 /nfs/dbraw/zinc/02/90/10/277029010.db2.gz NNERMJWIEMCOQR-UMVBOHGHSA-N 1 0 297.399 0.007 40 0 CCABRO CC(C)(C)OC(=O)N[C@H]1CCCN(C(=O)C[NH3+])C1 ZINC000079408979 277203824 /nfs/dbraw/zinc/20/38/24/277203824.db2.gz NHGPFNYOEORMBH-VIFPVBQESA-N 1 0 257.334 0.461 40 0 CCABRO CN(C)S(=O)(=O)N1CC[NH2+]C[C@H]1c1ccccc1 ZINC000062665073 289256756 /nfs/dbraw/zinc/25/67/56/289256756.db2.gz UOPQLLMPEDGYRV-LBPRGKRZSA-N 1 0 269.370 0.439 40 0 CCABRO Cn1cc(CN2CCC[C@@]3(C2)COCC[N@H+](C)C3)cn1 ZINC000096076192 294235125 /nfs/dbraw/zinc/23/51/25/294235125.db2.gz NANLYYLSVSURFX-OAHLLOKOSA-N 1 0 278.400 0.964 40 0 CCABRO Cc1nc(CN2CCO[C@@H]3C[NH2+]C[C@@H]3C2)cs1 ZINC000306123311 328424231 /nfs/dbraw/zinc/42/42/31/328424231.db2.gz AJRMTERCXIOENS-ZYHUDNBSSA-N 1 0 253.371 0.872 40 0 CCABRO C(CN1CC[NH2+][C@@H]2CCCC[C@@H]21)N1CCOCC1 ZINC000225711724 333182128 /nfs/dbraw/zinc/18/21/28/333182128.db2.gz BSDCLFBMYRIFAH-KGLIPLIRSA-N 1 0 253.390 0.535 40 0 CCABRO Cc1cc(C)n([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]CC(C)C)[C@@H]2O)n1 ZINC000952844776 841564536 /nfs/dbraw/zinc/56/45/36/841564536.db2.gz IHSNEALUHWOKSC-ARILJUKYSA-N 1 0 295.383 0.771 40 0 biogenic,in-vitro CCABRO COCCn1cc2c(n1)[C@@H](C[NH2+]C1CCOCC1)OCC2 ZINC000097953875 230388547 /nfs/dbraw/zinc/38/85/47/230388547.db2.gz FKZOCILFTBGOIX-CQSZACIVSA-N 1 0 295.383 0.912 40 0 CCABRO O=C1CO[C@@H]2C[N@H+](CC3CC3)C[C@H]2N1CC1CC1 ZINC000096054262 185076194 /nfs/dbraw/zinc/07/61/94/185076194.db2.gz HHTPFGWZSBLGSQ-CHWSQXEVSA-N 1 0 250.342 0.718 40 0 CCABRO CN(Cc1ccccn1)C(=O)[C@@H]1C[C@H]2[NH2+]CC[C@H]2O1 ZINC000096055597 185076299 /nfs/dbraw/zinc/07/62/99/185076299.db2.gz BCZIUCRLNGMHTH-UPJWGTAASA-N 1 0 261.325 0.559 40 0 CCABRO COCCNC(=O)C[C@@H]1COC[C@H]2C[N@H+](CC3CC3)C[C@H]21 ZINC000096057201 185077349 /nfs/dbraw/zinc/07/73/49/185077349.db2.gz RTDQYTXYZAIGKJ-KFWWJZLASA-N 1 0 296.411 0.744 40 0 CCABRO Cn1cc(C[N@@H+]2CC[C@H](O)[C@@H]2Cc2ccncc2)cn1 ZINC000096061647 185082428 /nfs/dbraw/zinc/08/24/28/185082428.db2.gz IGFZRJLOXZCYBN-GJZGRUSLSA-N 1 0 272.352 0.993 40 0 CCABRO CCn1nccc1C[NH2+]CCCN1CCOCC1 ZINC000125077950 187168511 /nfs/dbraw/zinc/16/85/11/187168511.db2.gz BIFNMIVWOGRPAG-UHFFFAOYSA-N 1 0 252.362 0.715 40 0 CCABRO OCC[N@@H+]1CC[C@@]2(C[C@@H](Oc3cccnc3)CO2)C1 ZINC000096072912 185088612 /nfs/dbraw/zinc/08/86/12/185088612.db2.gz QEWXEVJLIQNJRX-ZIAGYGMSSA-N 1 0 264.325 0.686 40 0 CCABRO O=C1CO[C@@]2(CN1c1ccc(F)cc1)C[NH2+]CCOC2 ZINC000096240239 349617892 /nfs/dbraw/zinc/61/78/92/349617892.db2.gz XZVKYZHSTGBZRI-CQSZACIVSA-N 1 0 280.299 0.548 40 0 CCABRO [NH3+][C@H]1CCCN(c2cc(C3CC3)nc3ncnn32)C1 ZINC000096515961 349619993 /nfs/dbraw/zinc/61/99/93/349619993.db2.gz MCYBYSVATGVODQ-JTQLQIEISA-N 1 0 258.329 0.929 40 0 CCABRO CN(C)C1=N[C@@H]2CC[N@H+](Cc3ccccc3)C[C@@H]2C(=O)N1 ZINC000098213236 349654712 /nfs/dbraw/zinc/65/47/12/349654712.db2.gz ZNDPYMCCPVUIBW-UONOGXRCSA-N 1 0 286.379 0.925 40 0 CCABRO CN(C)C(=O)[C@@]12CN(c3ncccn3)C[C@@H]1C[NH2+]CCC2 ZINC000306126813 201841477 /nfs/dbraw/zinc/84/14/77/201841477.db2.gz FFZUXRBCUDWTQD-WFASDCNBSA-N 1 0 289.383 0.371 40 0 CCABRO CCOc1ncc(C[n+]2csc(CCO)c2C)c(N)n1 ZINC000001694197 347960892 /nfs/dbraw/zinc/96/08/92/347960892.db2.gz WPIADKKCDYBQQN-UHFFFAOYSA-N 1 0 295.388 0.698 40 0 CCABRO [NH3+]CCN1CCO[C@@H](CC(=O)Nc2ccccc2)C1=O ZINC000008559491 348012958 /nfs/dbraw/zinc/01/29/58/348012958.db2.gz DPZAYIOYKKPVBA-LBPRGKRZSA-N 1 0 277.324 0.201 40 0 CCABRO Nc1ccccc1OCCN1CC[NH+](CCO)CC1 ZINC000019798154 348070943 /nfs/dbraw/zinc/07/09/43/348070943.db2.gz LQQFQLWGGHYWDN-UHFFFAOYSA-N 1 0 265.357 0.258 40 0 CCABRO NC(=O)C1CCN(c2cncc(C3CC[NH2+]CC3)n2)CC1 ZINC000072364946 348921389 /nfs/dbraw/zinc/92/13/89/348921389.db2.gz OFHZZHVADPHRJG-UHFFFAOYSA-N 1 0 289.383 0.645 40 0 CCABRO CC(C)(C)OC(=O)N1CCO[C@@]2(C1)C[NH2+]CCOC2 ZINC000091303535 180130446 /nfs/dbraw/zinc/13/04/46/180130446.db2.gz UKHJZGXMSBYRMO-CYBMUJFWSA-N 1 0 272.345 0.612 40 0 CCABRO O=C(NC[C@H]1OC[C@@H]2CC[NH2+]C[C@@H]21)c1ccco1 ZINC000107499939 186176630 /nfs/dbraw/zinc/17/66/30/186176630.db2.gz SSZYCOGOYOSOGX-JBLDHEPKSA-N 1 0 250.298 0.634 40 0 CCABRO COCCNC(=O)c1ccc(N2CC[NH+](C)CC2)c(N)c1 ZINC000225439503 352005445 /nfs/dbraw/zinc/00/54/45/352005445.db2.gz IWLSJYXTWXSPPI-UHFFFAOYSA-N 1 0 292.383 0.397 40 0 CCABRO O=C(C[C@H]1C[NH2+]Cc2ccnn21)NCCc1ccncc1 ZINC000247863234 352426990 /nfs/dbraw/zinc/42/69/90/352426990.db2.gz NKTQFRHSHROLSU-AWEZNQCLSA-N 1 0 285.351 0.671 40 0 CCABRO CNC(=O)[C@@H]1CN(C(C)=O)CC[N@H+](CC2CCC2)C1 ZINC000257332298 352552766 /nfs/dbraw/zinc/55/27/66/352552766.db2.gz XWRFURBBNIMLFP-ZDUSSCGKSA-N 1 0 267.373 0.313 40 0 CCABRO Cc1nccc(C[C@H]2[C@H]([NH2+]C3CCC3)C[C@@H](O)[C@@H]2CO)n1 ZINC000604382364 363193886 /nfs/dbraw/zinc/19/38/86/363193886.db2.gz PFXJJSNYDWWDGA-KLHDSHLOSA-N 1 0 291.395 0.828 40 0 biogenic,in-vitro CCABRO Cc1nccc(C[C@H]2[C@H]([NH2+]CC(C)C)C[C@@H](O)[C@@H]2CO)n1 ZINC000604382681 363192870 /nfs/dbraw/zinc/19/28/70/363192870.db2.gz YZOKAJXMNVWNHH-KLHDSHLOSA-N 1 0 293.411 0.931 40 0 biogenic,in-vitro CCABRO CN1CC2(C1)C[N@H+](Cc1ccccc1)C[C@@H]1COCCN12 ZINC000604381794 363193628 /nfs/dbraw/zinc/19/36/28/363193628.db2.gz OTYCAVAEWCXVIT-MRXNPFEDSA-N 1 0 287.407 0.887 40 0 biogenic,in-vitro CCABRO CNc1cc(-c2cccnc2)nc(NCC[NH+](C)C)n1 ZINC000328968123 202134160 /nfs/dbraw/zinc/13/41/60/202134160.db2.gz CYICYWRMDQXGHW-UHFFFAOYSA-N 1 0 272.356 0.398 40 0 CCABRO CNc1cc(-c2ccncc2)nc(NCC[NH+](C)C)n1 ZINC000329041264 202165309 /nfs/dbraw/zinc/16/53/09/202165309.db2.gz 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190015524 /nfs/dbraw/zinc/01/55/24/190015524.db2.gz FMQKCWVRIRWHOY-OAHLLOKOSA-N 1 0 287.367 0.115 40 0 CCABRO CNc1cc(CC2CC[NH+]([C@@H]3COC[C@H]3O)CC2)ncn1 ZINC000257253710 190020670 /nfs/dbraw/zinc/02/06/70/190020670.db2.gz JZZHNZULXVDNJA-ZIAGYGMSSA-N 1 0 292.383 0.533 40 0 CCABRO CC(=O)N1CC[N@H+](Cc2ccc(F)cc2)C[C@@H](C(N)=O)C1 ZINC000257239428 190017841 /nfs/dbraw/zinc/01/78/41/190017841.db2.gz HPELCDHKGKAOGT-CYBMUJFWSA-N 1 0 293.342 0.591 40 0 CCABRO CC(=O)N[C@H]1CC[N@H+](Cc2cnn(C)c2C)CC[C@@H]1O ZINC000257272348 190023850 /nfs/dbraw/zinc/02/38/50/190023850.db2.gz NCBOKCJIJPLIOV-KBPBESRZSA-N 1 0 280.372 0.190 40 0 CCABRO CN1CC[N@H+](CCc2ccccc2)C[C@@H](C(N)=O)C1 ZINC000257340103 190036779 /nfs/dbraw/zinc/03/67/79/190036779.db2.gz ZEOOGVBHPMCKNO-AWEZNQCLSA-N 1 0 261.369 0.578 40 0 CCABRO COCC[C@H]1CCOC12CN(C(=O)C[NH+](C)C)C2 ZINC000247946945 285180243 /nfs/dbraw/zinc/18/02/43/285180243.db2.gz BCKCKYHJCAZGAX-NSHDSACASA-N 1 0 256.346 0.202 40 0 CCABRO [NH3+]CCc1nc(CC(=O)NCc2ccccc2)no1 ZINC000095095746 256745166 /nfs/dbraw/zinc/74/51/66/256745166.db2.gz JDDUGILCTKQZMY-UHFFFAOYSA-N 1 0 260.297 0.430 40 0 CCABRO O=C(Nc1cccnc1)[C@@H]1CCS(=O)(=O)[C@@H]2C[NH2+]C[C@@H]21 ZINC000096251062 256834413 /nfs/dbraw/zinc/83/44/13/256834413.db2.gz NSEQJHWNTATJMA-IJLUTSLNSA-N 1 0 295.364 0.043 40 0 CCABRO COC(=O)c1ccccc1NC(=O)CN1CC[NH2+]CC1 ZINC000023292111 388802330 /nfs/dbraw/zinc/80/23/30/388802330.db2.gz YFHXECMMBBPZIU-UHFFFAOYSA-N 1 0 277.324 0.317 40 0 CCABRO O=C(CN1CC[NH2+]CC1)NCCc1ccc(F)cc1 ZINC000023292061 388803012 /nfs/dbraw/zinc/80/30/12/388803012.db2.gz KCWISHMQJNKBNT-UHFFFAOYSA-N 1 0 265.332 0.390 40 0 CCABRO CCOC(=O)[C@H](C[NH3+])[C@@H](C(C)C)N1CCOCC1 ZINC000072210508 388959542 /nfs/dbraw/zinc/95/95/42/388959542.db2.gz CKHJECARMFVURY-VXGBXAGGSA-N 1 0 258.362 0.481 40 0 CCABRO O=C(c1conc1[C@H]1CCC[NH2+]C1)N1CCOCC1 ZINC000072208451 388959585 /nfs/dbraw/zinc/95/95/85/388959585.db2.gz RTZPVRMTDAJXJK-JTQLQIEISA-N 1 0 265.313 0.614 40 0 CCABRO O=C(c1conc1[C@H]1CCC[NH2+]1)N1CCOCC1 ZINC000072208429 388960041 /nfs/dbraw/zinc/96/00/41/388960041.db2.gz DTBYPQMIWJMSFW-SNVBAGLBSA-N 1 0 251.286 0.572 40 0 CCABRO C[NH+]1CCN(CCNC(=O)c2cccc(F)c2)CC1 ZINC000073119761 388973777 /nfs/dbraw/zinc/97/37/77/388973777.db2.gz URDZIDKALHSTMI-UHFFFAOYSA-N 1 0 265.332 0.803 40 0 CCABRO [NH3+]CC(=O)NC[C@H]1CCN(C(=O)OCc2ccccc2)C1 ZINC000079392801 388994915 /nfs/dbraw/zinc/99/49/15/388994915.db2.gz JFFOXQFCHFLFIP-CYBMUJFWSA-N 1 0 291.351 0.720 40 0 CCABRO CN(C(=O)C[NH3+])[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000079390815 388995080 /nfs/dbraw/zinc/99/50/80/388995080.db2.gz UEAYOIYYAQLFEQ-SNVBAGLBSA-N 1 0 271.361 0.803 40 0 CCABRO CC(=O)N(C)C[C@H]1CCCN1C(=O)[C@@H]([NH3+])C(C)C ZINC000079417871 388996263 /nfs/dbraw/zinc/99/62/63/388996263.db2.gz CJMADMQNGOKVKJ-NEPJUHHUSA-N 1 0 255.362 0.439 40 0 CCABRO CN(C)C(=O)CN1CC[C@@H]([NH+](C)C)[C@@H]1Cc1cccnc1 ZINC000096200856 389051355 /nfs/dbraw/zinc/05/13/55/389051355.db2.gz RLZPCIRJNARMRM-CABCVRRESA-N 1 0 290.411 0.717 40 0 CCABRO CCOC[C@H]1CCC2(CC[NH2+]CC2)N1S(C)(=O)=O ZINC000096217046 389052601 /nfs/dbraw/zinc/05/26/01/389052601.db2.gz NDLMTSLEPKURKE-LLVKDONJSA-N 1 0 276.402 0.569 40 0 CCABRO CCC1=N[C@@]2(CC[C@@H]3C[N@H+](CCOC)C[C@@H]32)C(=O)N1C ZINC000096261591 389058211 /nfs/dbraw/zinc/05/82/11/389058211.db2.gz UJZFQSPEZNWRHZ-TYNCELHUSA-N 1 0 279.384 0.994 40 0 CCABRO O=C(NC[C@H]1OC[C@@H]([NH2+]C2CCC2)[C@@H]1O)c1cccs1 ZINC000096296101 389058685 /nfs/dbraw/zinc/05/86/85/389058685.db2.gz CBORKBPJDFKZNL-WZRBSPASSA-N 1 0 296.392 0.748 40 0 biogenic,in-vitro CCABRO O=c1nc(N2CCC[NH2+]CC2)[nH]c2ccsc21 ZINC000096515921 389062709 /nfs/dbraw/zinc/06/27/09/389062709.db2.gz UIZDPXZAVHASDM-UHFFFAOYSA-N 1 0 250.327 0.784 40 0 CCABRO [NH3+]Cc1nnc2c(=O)n(-c3ccccc3F)ccn12 ZINC000096516540 389062731 /nfs/dbraw/zinc/06/27/31/389062731.db2.gz KCZJXQILKYGIDS-UHFFFAOYSA-N 1 0 259.244 0.478 40 0 CCABRO O=C(c1[nH]nc2c1C[NH2+]CC2)N1CCSCC1 ZINC000096516089 389062787 /nfs/dbraw/zinc/06/27/87/389062787.db2.gz YLWRCYLGXJKPNO-UHFFFAOYSA-N 1 0 252.343 0.244 40 0 CCABRO CCS(=O)(=O)[C@@H](CO)[C@H]([NH3+])c1ccc(C)cc1 ZINC000096525219 389064773 /nfs/dbraw/zinc/06/47/73/389064773.db2.gz GGSPFSFJGRUMBT-NWDGAFQWSA-N 1 0 257.355 0.790 40 0 CCABRO COc1ccccc1-n1ccnc(N2CC[C@H]([NH3+])C2)c1=O ZINC000096530590 389065313 /nfs/dbraw/zinc/06/53/13/389065313.db2.gz JDSQPUZLLIRJAM-NSHDSACASA-N 1 0 286.335 0.779 40 0 CCABRO CN1C[C@@H](C(=O)N2CC[N@@H+]3CCCC[C@H]3C2)CC1=O ZINC000245240304 389204596 /nfs/dbraw/zinc/20/45/96/389204596.db2.gz QPKBBDICFQIPDY-RYUDHWBXSA-N 1 0 265.357 0.161 40 0 CCABRO CCS(=O)(=O)N1CC[N@@H+]2C[C@H](OCC3CC3)C[C@H]2C1 ZINC000253490145 389268094 /nfs/dbraw/zinc/26/80/94/389268094.db2.gz HPVBSMKDWJQRSM-QWHCGFSZSA-N 1 0 288.413 0.521 40 0 CCABRO CS(=O)(=O)NCC[C@@H]1CCOC12C[NH+](CC1CC1)C2 ZINC000247488196 389240348 /nfs/dbraw/zinc/24/03/48/389240348.db2.gz APRNHUIAHUNGNY-GFCCVEGCSA-N 1 0 288.413 0.427 40 0 CCABRO Cc1cc(N)cc([C@H]2CN(C(=O)c3ccnnc3)CCO2)[nH+]1 ZINC000257289669 389269185 /nfs/dbraw/zinc/26/91/85/389269185.db2.gz PZRMVNMIPPTXAP-CQSZACIVSA-N 1 0 299.334 0.976 40 0 CCABRO CCCCCNC(=O)C(=O)NC[C@H]1CCC[N@@H+]1CC ZINC000408708308 389375666 /nfs/dbraw/zinc/37/56/66/389375666.db2.gz XNDQSLXZIDRODU-GFCCVEGCSA-N 1 0 269.389 0.893 40 0 CCABRO Cc1ccc(S(=O)(=O)[C@@H]2C[C@]2(C[NH3+])CO)cc1 ZINC000217988582 130765385 /nfs/dbraw/zinc/76/53/85/130765385.db2.gz DTABIPZCLINBAH-NEPJUHHUSA-N 1 0 255.339 0.478 40 0 CCABRO CN(Cc1ccccc1)[C@@H]1[C@@H](C[NH+](C)C)O[C@@H](CO)[C@H]1O ZINC000020465972 171209788 /nfs/dbraw/zinc/20/97/88/171209788.db2.gz XQHWTGJKDKMGHC-QKPAOTATSA-N 1 0 294.395 0.169 40 0 biogenic,in-vitro CCABRO COc1ccc(CNCC[NH2+]C[C@@H](C)O)c(OC)c1OC ZINC000022076186 171351885 /nfs/dbraw/zinc/35/18/85/171351885.db2.gz VHWMHVOLUBGUSQ-LLVKDONJSA-N 1 0 298.383 0.772 40 0 CCABRO C[C@H]([NH3+])C(=O)N(C)Cc1ccc2c(c1)OCCO2 ZINC000037498117 173236922 /nfs/dbraw/zinc/23/69/22/173236922.db2.gz KUXCYHHGFUNCDQ-VIFPVBQESA-N 1 0 250.298 0.763 40 0 CCABRO O=C(N[C@@H]1C[NH2+][C@H](CO)C1)OCc1ccccc1 ZINC000039952190 174177160 /nfs/dbraw/zinc/17/71/60/174177160.db2.gz NILUSIZGSVKKLJ-RYUDHWBXSA-N 1 0 250.298 0.636 40 0 CCABRO CC(C)(C)OC(=O)N1CC([NH2+]CCCN2CCOCC2)C1 ZINC000071335406 176126923 /nfs/dbraw/zinc/12/69/23/176126923.db2.gz JONGWHDDRYNNOT-UHFFFAOYSA-N 1 0 299.415 0.918 40 0 CCABRO C[NH+](C)[C@@H]1CO[C@H](CNC(=O)CC(C)(C)C)[C@H]1O ZINC000077263840 177246412 /nfs/dbraw/zinc/24/64/12/177246412.db2.gz ADEABMIOOCQJNK-FOGDFJRCSA-N 1 0 258.362 0.229 40 0 biogenic,in-vitro CCABRO O=C(c1ccco1)N1CCC[C@@]2(C[NH2+]CCO2)C1 ZINC000096226777 265336365 /nfs/dbraw/zinc/33/63/65/265336365.db2.gz PYSHDDLJKCXFFH-CYBMUJFWSA-N 1 0 250.298 0.874 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1([NH3+])CO ZINC000218086719 276392511 /nfs/dbraw/zinc/39/25/11/276392511.db2.gz FOMFHAUXNVGRLJ-XQQFMLRXSA-N 1 0 285.365 0.286 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)C2CCC(F)(F)CC2)C[C@H]1O ZINC000257270719 276845425 /nfs/dbraw/zinc/84/54/25/276845425.db2.gz 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262.313 0.118 40 0 CCABRO O=S1(=O)N[C@H]([C@H]2CCC[NH2+]2)Nc2ccccc21 ZINC000013568158 348026992 /nfs/dbraw/zinc/02/69/92/348026992.db2.gz UCXJLOUXZFBMNX-MWLCHTKSSA-N 1 0 253.327 0.469 40 0 CCABRO COCCc1ncc(C[N@@H+]2CC[C@@H](CO)C2)cn1 ZINC000019593835 348066023 /nfs/dbraw/zinc/06/60/23/348066023.db2.gz NTDLBNRJCRMNCJ-LLVKDONJSA-N 1 0 251.330 0.480 40 0 CCABRO [NH3+][C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1cc(-c2ccccc2)nn1 ZINC000015709254 348043269 /nfs/dbraw/zinc/04/32/69/348043269.db2.gz ICGMGKBODVIOFT-SCUASFONSA-N 1 0 272.308 0.611 40 0 biogenic,in-vitro CCABRO CCc1c(COC)nc(N2CC[NH+](CC)CC2)[nH]c1=O ZINC000022448395 348082417 /nfs/dbraw/zinc/08/24/17/348082417.db2.gz PFRCFTBWWMJFIJ-UHFFFAOYSA-N 1 0 280.372 0.621 40 0 CCABRO COCCN1C(=O)CO[C@H]2C[N@@H+](Cc3ccccc3)C[C@H]21 ZINC000067897271 348789595 /nfs/dbraw/zinc/78/95/95/348789595.db2.gz SUFMNMRHPZAGDB-CABCVRRESA-N 1 0 290.363 0.745 40 0 biogenic,in-vitro CCABRO CC(C)C[N@H+]1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1nccn1C ZINC000067897333 348789767 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ZINC000004064004 388757628 /nfs/dbraw/zinc/75/76/28/388757628.db2.gz QEDGSRCMIJUGBU-GARJFASQSA-N 1 0 261.325 0.141 40 0 CCABRO CC(C)NC(=O)[C@@H]1C[NH2+]C[C@@]12Cc1ccccc1C(=O)N2 ZINC000019449874 388793324 /nfs/dbraw/zinc/79/33/24/388793324.db2.gz YJBLCPWSKJXYHV-BBRMVZONSA-N 1 0 287.363 0.455 40 0 CCABRO COc1ccccc1CNC(=O)CN1CC[NH2+]CC1 ZINC000023292065 388803110 /nfs/dbraw/zinc/80/31/10/388803110.db2.gz KADVXOPNBFNPIQ-UHFFFAOYSA-N 1 0 263.341 0.217 40 0 CCABRO CN(C)C(=O)[C@@H]1CCCN1[C@@H](C[NH3+])C(F)(F)F ZINC000037169670 388844700 /nfs/dbraw/zinc/84/47/00/388844700.db2.gz IQSAMYDCVKCCPV-YUMQZZPRSA-N 1 0 253.268 0.429 40 0 CCABRO [NH3+]C[C@@H](CO)[C@@H](c1ccccc1)N1CCOCC1 ZINC000072210333 388960162 /nfs/dbraw/zinc/96/01/62/388960162.db2.gz HJAGJAWCAVQKIM-UONOGXRCSA-N 1 0 250.342 0.627 40 0 CCABRO CCCOc1nc(Cl)nc(N2CC[NH2+]CC2)n1 ZINC000072417740 388962526 /nfs/dbraw/zinc/96/25/26/388962526.db2.gz RZQLHZDMPGPARK-UHFFFAOYSA-N 1 0 257.725 0.723 40 0 CCABRO CNc1ncc(C[NH2+]CCCSc2nnnn2C)cn1 ZINC000062717472 388939616 /nfs/dbraw/zinc/93/96/16/388939616.db2.gz YZVIFQBMQPNUPW-UHFFFAOYSA-N 1 0 294.388 0.314 40 0 CCABRO [NH3+]CC(=O)N1CCC[C@H]1CNC(=O)OCc1ccccc1 ZINC000079412184 388996334 /nfs/dbraw/zinc/99/63/34/388996334.db2.gz AQNGMEKKLFLVNZ-ZDUSSCGKSA-N 1 0 291.351 0.863 40 0 CCABRO Cc1nnn2c1COC[C@H](C[NH2+]Cc1nccs1)C2 ZINC000096199310 389050689 /nfs/dbraw/zinc/05/06/89/389050689.db2.gz QBCFREARWJOXAB-SNVBAGLBSA-N 1 0 279.369 0.979 40 0 CCABRO C[N@@H+]1CC[C@]2(C1)C(=O)NC[C@H]2COc1ccccn1 ZINC000096215703 389052933 /nfs/dbraw/zinc/05/29/33/389052933.db2.gz UVGSMQJYJLHLDS-SMDDNHRTSA-N 1 0 261.325 0.528 40 0 CCABRO C[N@@H+]1CC[C@]2(C1)C[C@@H](NS(=O)(=O)C1CC1)CCO2 ZINC000096207975 389053060 /nfs/dbraw/zinc/05/30/60/389053060.db2.gz BRJLSIVJQWNYFC-CMPLNLGQSA-N 1 0 274.386 0.322 40 0 CCABRO CN(C)C(=O)N1CCC2(CCC(=O)N2CC[NH+](C)C)CC1 ZINC000096228036 389054409 /nfs/dbraw/zinc/05/44/09/389054409.db2.gz UGKUKWVSSKPDNJ-UHFFFAOYSA-N 1 0 296.415 0.687 40 0 CCABRO O=C1C[C@H]2[C@H](CC[N@@H+]2Cc2cccs2)N1CCO ZINC000096245867 389056005 /nfs/dbraw/zinc/05/60/05/389056005.db2.gz FXGCWKRYNKJSIV-RYUDHWBXSA-N 1 0 266.366 0.916 40 0 CCABRO COCCN1C[C@@H]2C[N@H+](Cc3cccc(C)n3)C[C@@H]2C1=O ZINC000096244981 389056252 /nfs/dbraw/zinc/05/62/52/389056252.db2.gz JBKQNPBHDOGPKF-ZFWWWQNUSA-N 1 0 289.379 0.927 40 0 CCABRO CN1C(=O)[C@@H](c2cccnc2)CC12CC[NH+](CCO)CC2 ZINC000096261168 389057944 /nfs/dbraw/zinc/05/79/44/389057944.db2.gz YPNHPMGLSBZHJO-CQSZACIVSA-N 1 0 289.379 0.854 40 0 CCABRO C[NH+](C)CCNC(=O)c1nc2c(o1)CN(CC1CC1)C2 ZINC000096266002 389058243 /nfs/dbraw/zinc/05/82/43/389058243.db2.gz VAOCKXQGTZWILS-UHFFFAOYSA-N 1 0 278.356 0.692 40 0 CCABRO COCCCNC(=O)CN1C[C@H]2C[N@@H+]3CCCC[C@@H]3[C@@H]2C1 ZINC000096421820 389061352 /nfs/dbraw/zinc/06/13/52/389061352.db2.gz DLCBXIADOXVDDX-RRFJBIMHSA-N 1 0 295.427 0.555 40 0 CCABRO CCN(CC)C(=O)c1cn([C@@H]2CCC[NH2+]C2)nn1 ZINC000096516251 389062736 /nfs/dbraw/zinc/06/27/36/389062736.db2.gz ZREQKBPWUKHNFH-SNVBAGLBSA-N 1 0 251.334 0.685 40 0 CCABRO CCS(=O)(=O)[C@@H](CO)[C@@H]([NH3+])c1cccc(N)c1 ZINC000096525214 389064739 /nfs/dbraw/zinc/06/47/39/389064739.db2.gz RNJQZRWJFYCAGV-QWRGUYRKSA-N 1 0 258.343 0.064 40 0 CCABRO CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2([NH3+])CO)cc1 ZINC000218452087 389136613 /nfs/dbraw/zinc/13/66/13/389136613.db2.gz WGRIMUKRCFFNPB-FRRDWIJNSA-N 1 0 269.366 0.449 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(N)C[NH3+] ZINC000242548821 389202172 /nfs/dbraw/zinc/20/21/72/389202172.db2.gz LVATTWMCPHVLCD-IJLUTSLNSA-N 1 0 288.800 0.897 40 0 CCABRO Cc1cc(N2CC[N@@H+](C(C)C)C[C@H]2C(N)=O)ncn1 ZINC000253479455 389268144 /nfs/dbraw/zinc/26/81/44/389268144.db2.gz QLIBKYGKPWNXIE-NSHDSACASA-N 1 0 263.345 0.169 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(C[NH3+])CO ZINC000252514581 389264321 /nfs/dbraw/zinc/26/43/21/389264321.db2.gz CWZBZKGEOPPSMZ-UTUOFQBUSA-N 1 0 273.329 0.274 40 0 CCABRO CC(=O)N1C[C@@H]2C[N@H+](CC(C)C)CCN2[C@](C)(CO)C1 ZINC000514288330 390466160 /nfs/dbraw/zinc/46/61/60/390466160.db2.gz DEUBQSQEMKREOR-GJZGRUSLSA-N 1 0 283.416 0.242 40 0 biogenic,in-vitro CCABRO Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2([NH3+])CO)cc1 ZINC000218387408 130768454 /nfs/dbraw/zinc/76/84/54/130768454.db2.gz VPGRLJSUJARDSN-SDDRHHMPSA-N 1 0 255.339 0.195 40 0 CCABRO Cc1ccc(NC(=O)C(=O)NCC[NH+](C)C)cc1C ZINC000005184326 170074297 /nfs/dbraw/zinc/07/42/97/170074297.db2.gz PYPXXLQSQLBZEF-UHFFFAOYSA-N 1 0 263.341 0.920 40 0 CCABRO C[C@@H]([NH3+])[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000022012448 171349324 /nfs/dbraw/zinc/34/93/24/171349324.db2.gz WLRHCBVCBRGQHN-PRHODGIISA-N 1 0 268.267 0.791 40 0 in-vitro CCABRO COc1ccc(CNCC[NH2+]CCO)cc1OC ZINC000022074982 171352029 /nfs/dbraw/zinc/35/20/29/171352029.db2.gz KJIWYLRYHYIJDM-UHFFFAOYSA-N 1 0 254.330 0.375 40 0 CCABRO O=C1[C@H](N2CC[NH2+]CC2)CCN1Cc1ccccc1 ZINC000072210121 176342833 /nfs/dbraw/zinc/34/28/33/176342833.db2.gz RJJAIQLWARJBJM-CQSZACIVSA-N 1 0 259.353 0.693 40 0 CCABRO CC(=O)N(C1CC1)[C@@H]1CCCC[C@@H]1NC(=O)C[NH3+] ZINC000079417463 177484556 /nfs/dbraw/zinc/48/45/56/177484556.db2.gz UYGZFZAHCYTKKM-NWDGAFQWSA-N 1 0 253.346 0.383 40 0 CCABRO CCn1ncc(N)c1C(=O)NCCC[NH+](CC)CC ZINC000087873170 544503403 /nfs/dbraw/zinc/50/34/03/544503403.db2.gz DFDPLQVDJGBHNE-UHFFFAOYSA-N 1 0 267.377 0.947 40 0 CCABRO CC(=O)N1CCO[C@@]2(CCC[N@H+](C[C@H]3CCOC3)C2)C1 ZINC000107282721 277000742 /nfs/dbraw/zinc/00/07/42/277000742.db2.gz UYVWESKNGUPQHN-HUUCEWRRSA-N 1 0 282.384 0.736 40 0 CCABRO C[NH2+]CC(=O)N1CCC[C@@H](c2ccnc(=O)[nH]2)C1 ZINC000257209175 277020369 /nfs/dbraw/zinc/02/03/69/277020369.db2.gz BPHHPYVVRMBLRR-SECBINFHSA-N 1 0 250.302 0.108 40 0 CCABRO CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)C[NH3+])C1 ZINC000079390189 277186091 /nfs/dbraw/zinc/18/60/91/277186091.db2.gz UXUUHJYPZNBSOT-VIFPVBQESA-N 1 0 257.334 0.461 40 0 CCABRO CNC(=O)c1cnn2c1nccc2[C@H]1CCC[NH2+]C1 ZINC000257261898 277262010 /nfs/dbraw/zinc/26/20/10/277262010.db2.gz LJFVFHRDVSSTJG-VIFPVBQESA-N 1 0 259.313 0.556 40 0 CCABRO CC(C)(C)C(=O)N[C@H]1C[NH2+]C[C@@H]1NC(=O)C(C)(C)C ZINC000079036680 278294133 /nfs/dbraw/zinc/29/41/33/278294133.db2.gz QCVLUKDDEIBADM-UWVGGRQHSA-N 1 0 269.389 0.651 40 0 CCABRO C[NH+](C)CC(=O)N1CC[C@H]2OCC[C@@]2(COCC2CC2)C1 ZINC000096110357 289075659 /nfs/dbraw/zinc/07/56/59/289075659.db2.gz YUXLDSGNJJGINI-ZBFHGGJFSA-N 1 0 296.411 0.982 40 0 CCABRO C[NH+](C)CCNC(=O)c1nn(C2CCCC2)cc1N ZINC000685936354 567103579 /nfs/dbraw/zinc/10/35/79/567103579.db2.gz SFIFJMHYSHRRIF-UHFFFAOYSA-N 1 0 265.361 0.872 40 0 CCABRO Cc1cc(C)n([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]C(C)C)[C@@H]2O)n1 ZINC000952844945 841564701 /nfs/dbraw/zinc/56/47/01/841564701.db2.gz VZDXULVYAKUDSE-XGFWRYKXSA-N 1 0 281.356 0.524 40 0 biogenic,in-vitro CCABRO Cc1nccn1[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]C2CCC2)[C@@H]1O ZINC000952844654 841565061 /nfs/dbraw/zinc/56/50/61/841565061.db2.gz FFDRAUMRLFSCEB-XGFWRYKXSA-N 1 0 279.340 0.359 40 0 biogenic,in-vitro CCABRO O[C@@H]1[C@@H](n2cc(Cl)cn2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]CC1CC1 ZINC000952844913 841565560 /nfs/dbraw/zinc/56/55/60/841565560.db2.gz SHXKEXXRIVKMAZ-NJMOYASZSA-N 1 0 299.758 0.562 40 0 biogenic,in-vitro CCABRO C[NH+](C)CCCNC(=O)C(=O)NCc1cccs1 ZINC000009914932 230370735 /nfs/dbraw/zinc/37/07/35/230370735.db2.gz BEYJBEMXVLUPJH-UHFFFAOYSA-N 1 0 269.370 0.432 40 0 CCABRO [NH3+]C[C@H]1COCCN1C(=O)OCc1ccccc1 ZINC000095751216 185025889 /nfs/dbraw/zinc/02/58/89/185025889.db2.gz PHVGNIVBGOBZCV-LBPRGKRZSA-N 1 0 250.298 0.983 40 0 CCABRO C[N@H+]1C[C@@H](NC(=O)c2cnccn2)[C@H]2OCCC[C@H]2C1 ZINC000096040662 185069676 /nfs/dbraw/zinc/06/96/76/185069676.db2.gz NSBSYBMASUFOAW-UHTWSYAYSA-N 1 0 276.340 0.316 40 0 CCABRO CC(C)[N@@H+]1CCOC[C@]2(CN(C(=O)N(C)C)CCO2)C1 ZINC000096049765 185074769 /nfs/dbraw/zinc/07/47/69/185074769.db2.gz GZRUWBUTXRKDFB-CQSZACIVSA-N 1 0 285.388 0.480 40 0 CCABRO COCC[N@@H+]1CCOCC12CCN(Cc1cc[nH]n1)CC2 ZINC000096074620 185088705 /nfs/dbraw/zinc/08/87/05/185088705.db2.gz KQOWWNXPBPUTFW-UHFFFAOYSA-N 1 0 294.399 0.723 40 0 CCABRO Cc1ccc(NC[C@H]2CO[C@]3(C2)C[NH2+]CCOC3)nn1 ZINC000096078496 185090045 /nfs/dbraw/zinc/09/00/45/185090045.db2.gz ILXBVBMHANGOOD-GXTWGEPZSA-N 1 0 278.356 0.592 40 0 CCABRO Cc1nc(CN2C(=O)CO[C@@H]3C[NH2+]C[C@H]32)cs1 ZINC000096081619 185091156 /nfs/dbraw/zinc/09/11/56/185091156.db2.gz XJFDHSHHTBHBRS-NXEZZACHSA-N 1 0 253.327 0.151 40 0 CCABRO O=C(NCCc1ccccc1)[C@@]12C[NH2+]C[C@@H]1COC2 ZINC000096110135 185100748 /nfs/dbraw/zinc/10/07/48/185100748.db2.gz NSSCGOGXEUXSGZ-UKRRQHHQSA-N 1 0 260.337 0.581 40 0 CCABRO CC(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2ccc(C)cc2)[C@@H]1O ZINC000096111592 185100983 /nfs/dbraw/zinc/10/09/83/185100983.db2.gz RMUHKIFYSDGIBA-KFWWJZLASA-N 1 0 278.352 0.349 40 0 biogenic,in-vitro CCABRO O=C(NC[C@H](O)c1cccc(F)c1)[C@@H]1CCC[NH2+]1 ZINC000095097969 349590602 /nfs/dbraw/zinc/59/06/02/349590602.db2.gz BRRINPPWOFRMII-RYUDHWBXSA-N 1 0 252.289 0.727 40 0 CCABRO CN(C)C(=O)[C@]12C[NH2+]C[C@H]1N(c1ncccn1)CCC2 ZINC000096251161 349618963 /nfs/dbraw/zinc/61/89/63/349618963.db2.gz ODKFWQRJCLCVNH-BXUZGUMPSA-N 1 0 275.356 0.123 40 0 CCABRO Cc1nn(C)cc1C[NH2+]CCCN1CCOCC1 ZINC000125914828 187204692 /nfs/dbraw/zinc/20/46/92/187204692.db2.gz RXQHCCQPUTWJAY-UHFFFAOYSA-N 1 0 252.362 0.540 40 0 CCABRO COC(=O)[C@@H]1C[C@@H]([NH3+])[C@H](c2ccccc2)N1C(C)=O ZINC000113385836 349810250 /nfs/dbraw/zinc/81/02/50/349810250.db2.gz AGPQAOXNLLNXKB-AGIUHOORSA-N 1 0 262.309 0.849 40 0 CCABRO COc1ccc(C[C@H]([NH3+])C(=O)N2CCOCC2)cc1 ZINC000001679150 347959567 /nfs/dbraw/zinc/95/95/67/347959567.db2.gz SSJDLHXMKXBTLO-ZDUSSCGKSA-N 1 0 264.325 0.424 40 0 CCABRO CCN1C[C@@H](C(=O)N2CCCC[C@@H]2C[NH+](C)C)CC1=O ZINC000019526927 348064865 /nfs/dbraw/zinc/06/48/65/348064865.db2.gz NCYMMHGXYRIUGH-QWHCGFSZSA-N 1 0 281.400 0.798 40 0 CCABRO Cn1cc(-c2cnc3n2CCN(C)C32CC[NH2+]CC2)cn1 ZINC000306140420 282612123 /nfs/dbraw/zinc/61/21/23/282612123.db2.gz UTGXYICYIFZUNV-UHFFFAOYSA-N 1 0 286.383 0.808 40 0 CCABRO O=C1C[C@@H]2[C@@H](CC[N@@H+]2Cc2ccsc2)N1CCO ZINC000107251672 186164100 /nfs/dbraw/zinc/16/41/00/186164100.db2.gz UYTOVBAKTMYHLU-VXGBXAGGSA-N 1 0 266.366 0.916 40 0 CCABRO Cc1cccc(C[N@@H+]2CC[C@H]3[C@H]2CC(=O)N3CCO)n1 ZINC000107251699 186164667 /nfs/dbraw/zinc/16/46/67/186164667.db2.gz PYHBVQSPSSSTPT-UONOGXRCSA-N 1 0 275.352 0.558 40 0 CCABRO CCOC(=O)[C@@]1(C[NH3+])C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217975991 351952254 /nfs/dbraw/zinc/95/22/54/351952254.db2.gz KOLDXKXKLBOTEC-WCQYABFASA-N 1 0 283.349 0.741 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1([NH3+])CO ZINC000218544930 351960158 /nfs/dbraw/zinc/96/01/58/351960158.db2.gz HRSUERBBNBWIPD-UTUOFQBUSA-N 1 0 273.329 0.416 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(N)C[NH3+] ZINC000218618236 351960722 /nfs/dbraw/zinc/96/07/22/351960722.db2.gz BHCRJYAUOWTJIT-SRVKXCTJSA-N 1 0 272.345 0.382 40 0 CCABRO CC(C)(C)c1nccc(C[C@H]2[C@H]([NH3+])C[C@@H](O)[C@@H]2CO)n1 ZINC000604382156 363193524 /nfs/dbraw/zinc/19/35/24/363193524.db2.gz HYWJWXDELHYKIK-FDYHWXHSSA-N 1 0 279.384 0.633 40 0 biogenic,in-vitro CCABRO CCNc1cc(-c2ccccn2)nc(NCC[NH+](C)C)n1 ZINC000329069336 354252241 /nfs/dbraw/zinc/25/22/41/354252241.db2.gz YVWLHNCESZGTTP-UHFFFAOYSA-N 1 0 286.383 0.788 40 0 CCABRO CC1(C)CCC[N@@H+]1CCNS(=O)(=O)C[C@H]1CCCO1 ZINC000332354560 354652322 /nfs/dbraw/zinc/65/23/22/354652322.db2.gz WFHJIVUXZLVFGK-GFCCVEGCSA-N 1 0 290.429 0.959 40 0 CCABRO CC(C)[N@H+](C)CC(=O)N1Cc2ncn(C)c2C[C@H]1CO ZINC000585094832 359245822 /nfs/dbraw/zinc/24/58/22/359245822.db2.gz OQTHDIDQTLJGJZ-NSHDSACASA-N 1 0 280.372 0.006 40 0 CCABRO COCc1nnc2n1CC[N@@H+](Cc1cn[nH]c1)[C@@H](C)C2 ZINC000585097429 359248281 /nfs/dbraw/zinc/24/82/81/359248281.db2.gz JZTSXGRZSOYQJC-JTQLQIEISA-N 1 0 276.344 0.594 40 0 CCABRO CNC(=O)[C@@H]1CN(C(=O)c2cccc(C)n2)CC[N@H+](C)C1 ZINC000585178746 359255029 /nfs/dbraw/zinc/25/50/29/359255029.db2.gz TYJCFVQXPOMRHY-LBPRGKRZSA-N 1 0 290.367 0.140 40 0 CCABRO NC(=O)C[C@@]1(COc2ccc(Cl)cc2)C[NH2+]CCO1 ZINC000585270898 359256267 /nfs/dbraw/zinc/25/62/67/359256267.db2.gz CIWHMCPZVTVYOW-ZDUSSCGKSA-N 1 0 284.743 0.953 40 0 CCABRO NC(=O)C[C@]1(COc2ccc(Cl)cc2)C[NH2+]CCO1 ZINC000585270889 359256863 /nfs/dbraw/zinc/25/68/63/359256863.db2.gz CIWHMCPZVTVYOW-CYBMUJFWSA-N 1 0 284.743 0.953 40 0 CCABRO CCc1ccc(C[N@H+]2[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]2C)cc1 ZINC000585294493 359263689 /nfs/dbraw/zinc/26/36/89/359263689.db2.gz GWKKFEUBIFCZMH-OADPDTJPSA-N 1 0 265.353 0.536 40 0 CCABRO CCn1ncc(C[NH2+]CCCN2CCOCC2)c1F ZINC000256050804 190003274 /nfs/dbraw/zinc/00/32/74/190003274.db2.gz GOYAIXJJQPSTTK-UHFFFAOYSA-N 1 0 270.352 0.854 40 0 CCABRO CS(=O)(=O)N1CC[NH2+]C[C@@H](COc2ccccc2)C1 ZINC000257197818 190009984 /nfs/dbraw/zinc/00/99/84/190009984.db2.gz KBWQZHWIPOYSGY-GFCCVEGCSA-N 1 0 284.381 0.546 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)c2cscn2)C1 ZINC000257234716 190016932 /nfs/dbraw/zinc/01/69/32/190016932.db2.gz GUVOHKUQCSJGEM-NSHDSACASA-N 1 0 255.343 0.282 40 0 CCABRO Cc1cc(-c2cn(CCO)nc2[C@@H]2C[NH2+]CCO2)on1 ZINC000257254019 190020735 /nfs/dbraw/zinc/02/07/35/190020735.db2.gz KBGISMRAHCBIOI-LBPRGKRZSA-N 1 0 278.312 0.500 40 0 CCABRO O=C(C[N@@H+]1CCC[C@H](Cc2cc[nH]n2)C1)N1CCOCC1 ZINC000257237597 190017483 /nfs/dbraw/zinc/01/74/83/190017483.db2.gz HHEPOCDNLVIJJL-CYBMUJFWSA-N 1 0 292.383 0.523 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)CCOc2ccccc2)C[C@H]1O ZINC000257303051 190030147 /nfs/dbraw/zinc/03/01/47/190030147.db2.gz SFOYELIJPOXZGI-ZIAGYGMSSA-N 1 0 278.352 0.589 40 0 CCABRO COCc1nnc(C2CC[NH+]([C@@H]3COC[C@H]3O)CC2)o1 ZINC000257313795 190032078 /nfs/dbraw/zinc/03/20/78/190032078.db2.gz UUEIELZHDFPAID-GHMZBOCLSA-N 1 0 283.328 0.155 40 0 CCABRO NC(=O)CCc1cccc([C@H]2CCC[N@H+](CCO)C2)n1 ZINC000257342834 190037502 /nfs/dbraw/zinc/03/75/02/190037502.db2.gz ZQIGLRKTJGOIDR-LBPRGKRZSA-N 1 0 277.368 0.671 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)c2c(F)cccc2F)C[C@H]1O ZINC000257341049 190036917 /nfs/dbraw/zinc/03/69/17/190036917.db2.gz ZIQGXYVWOHXYKP-GHMZBOCLSA-N 1 0 270.279 0.712 40 0 CCABRO CC(=O)N1CCC([N@@H+]2CC[C@@]3(CCCO3)[C@@H](O)C2)CC1 ZINC000257342017 190037066 /nfs/dbraw/zinc/03/70/66/190037066.db2.gz ZMSQZCLALUSYAF-GJZGRUSLSA-N 1 0 282.384 0.613 40 0 CCABRO COCCC(=O)N1Cc2ccnn2[C@H](C[NH+](C)C)C1 ZINC000248119135 284846795 /nfs/dbraw/zinc/84/67/95/284846795.db2.gz MPTMUZCHMPGOPL-GFCCVEGCSA-N 1 0 266.345 0.365 40 0 CCABRO CNC(=O)[C@@H]1CCCN([C@H](C[NH3+])C(F)(F)F)C1 ZINC000242750486 256697862 /nfs/dbraw/zinc/69/78/62/256697862.db2.gz ZOMAYVSAGWWQNG-HTQZYQBOSA-N 1 0 253.268 0.334 40 0 CCABRO CCS(=O)(=O)[C@@H](CO)[C@@H]([NH3+])c1ccc(N)cc1 ZINC000096525197 256730232 /nfs/dbraw/zinc/73/02/32/256730232.db2.gz UXLMRMIQXRVDMT-QWRGUYRKSA-N 1 0 258.343 0.064 40 0 CCABRO CC[NH+]1CCN(CN2C(=O)c3ccccc3C2=O)CC1 ZINC000022930829 388798733 /nfs/dbraw/zinc/79/87/33/388798733.db2.gz LORBKXNFQLHISL-UHFFFAOYSA-N 1 0 273.336 0.878 40 0 CCABRO O[C@H]1[C@@H](O)C[C@@H]2CC[N@@H+]3Cc4cc5c(cc4[C@H]1[C@H]23)OCO5 ZINC000005670281 388763246 /nfs/dbraw/zinc/76/32/46/388763246.db2.gz VJILFEGOWCJNIK-GIZFWBQOSA-N 1 0 289.331 0.829 40 0 CCABRO NNc1cc2c(n[nH+]1)CCN(C(=O)c1ccccc1)C2 ZINC000011679779 388774282 /nfs/dbraw/zinc/77/42/82/388774282.db2.gz ALAXZYHFVBSJKZ-UHFFFAOYSA-N 1 0 269.308 0.961 40 0 in-man CCABRO COc1ccc(CN2CC[C@@H]([NH2+]CCO)[C@H](O)C2)cc1 ZINC000012146514 388778248 /nfs/dbraw/zinc/77/82/48/388778248.db2.gz ZPIPMJXIBNIAHQ-HUUCEWRRSA-N 1 0 280.368 0.212 40 0 CCABRO [NH3+]C[C@@H](CO)[C@H](c1ccccc1)N1CCOCC1 ZINC000072210332 388959859 /nfs/dbraw/zinc/95/98/59/388959859.db2.gz HJAGJAWCAVQKIM-KBPBESRZSA-N 1 0 250.342 0.627 40 0 CCABRO CC1(C)OC[C@H]([C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]2[NH3+])O1 ZINC000090587546 389021028 /nfs/dbraw/zinc/02/10/28/389021028.db2.gz SHQAHGPRANRAGI-JDDHQFAOSA-N 1 0 259.302 0.342 40 0 CCABRO O=S(=O)(c1ccccc1)N1C[C@@H]2C[NH2+]C[C@H]2C1 ZINC000090321904 389021113 /nfs/dbraw/zinc/02/11/13/389021113.db2.gz KAPFIAXPSKUPKE-QWRGUYRKSA-N 1 0 252.339 0.527 40 0 CCABRO O=C1CO[C@@]2(CN1c1ccsc1)C[NH2+]CCOC2 ZINC000096240251 389055455 /nfs/dbraw/zinc/05/54/55/389055455.db2.gz AGVYLBUROPBNFQ-GFCCVEGCSA-N 1 0 268.338 0.470 40 0 CCABRO O=C1C[C@H]2[C@@H](CC[N@@H+]2Cc2ccccn2)N1CCO ZINC000096245868 389055971 /nfs/dbraw/zinc/05/59/71/389055971.db2.gz UFOFWZPYYNFKBK-OLZOCXBDSA-N 1 0 261.325 0.249 40 0 CCABRO Cc1ccc(N2CCO[C@@H]3C[N@H+](CCO)CC[C@@H]3C2)nn1 ZINC000096249784 389056654 /nfs/dbraw/zinc/05/66/54/389056654.db2.gz ASCCHUBVJDPSOT-ZIAGYGMSSA-N 1 0 292.383 0.304 40 0 CCABRO C[N@@H+]1C[C@H]2C[C@H](C(=O)NCc3cccnc3)[C@@H](C1)O2 ZINC000096253309 389057076 /nfs/dbraw/zinc/05/70/76/389057076.db2.gz WKTWLRUYOCHUOD-FRRDWIJNSA-N 1 0 261.325 0.417 40 0 CCABRO O=C1C[C@H](c2cccnc2)C2(CC[NH+](CCO)CC2)N1 ZINC000096261212 389057638 /nfs/dbraw/zinc/05/76/38/389057638.db2.gz WYRWBFXJEOICCX-CYBMUJFWSA-N 1 0 275.352 0.512 40 0 CCABRO COc1ccccc1C1=N[C@@]2(CC[NH2+]C2)N(C)C1=O ZINC000096516458 389062605 /nfs/dbraw/zinc/06/26/05/389062605.db2.gz AJBUAIFWLAFWQP-AWEZNQCLSA-N 1 0 259.309 0.646 40 0 CCABRO Cn1c2ccsc2c(=O)n([C@@H]2CCC[NH2+]C2)c1=O ZINC000096516023 389062681 /nfs/dbraw/zinc/06/26/81/389062681.db2.gz WBUBVNHSLTXJCW-MRVPVSSYSA-N 1 0 265.338 0.686 40 0 CCABRO [NH3+][C@H]1CCN(c2cc(C(F)(F)F)nc3ncnn32)C1 ZINC000096515947 389062686 /nfs/dbraw/zinc/06/26/86/389062686.db2.gz LISRHVVYEUFYLD-LURJTMIESA-N 1 0 272.234 0.681 40 0 CCABRO [NH3+]CCn1ccn(Cc2ccccc2F)c(=O)c1=O ZINC000096517319 389063455 /nfs/dbraw/zinc/06/34/55/389063455.db2.gz KHNBSFXQHFCVJQ-UHFFFAOYSA-N 1 0 263.272 0.156 40 0 CCABRO CCS(=O)(=O)[C@H](CO)[C@@H]([NH3+])c1ccccc1C ZINC000096525260 389064759 /nfs/dbraw/zinc/06/47/59/389064759.db2.gz GIVJOZGVHNWQCA-NEPJUHHUSA-N 1 0 257.355 0.790 40 0 CCABRO [NH3+][C@H]1[C@H]2CN(Cc3ccccc3)C[C@@H]1CS(=O)(=O)C2 ZINC000100556229 389071701 /nfs/dbraw/zinc/07/17/01/389071701.db2.gz OAXAHCOFWJHZLV-BTTYYORXSA-N 1 0 280.393 0.490 40 0 CCABRO CC(C)[N@@H+]1CC[C@]2(C1)C[C@@H](NS(C)(=O)=O)CCO2 ZINC000096107883 389044494 /nfs/dbraw/zinc/04/44/94/389044494.db2.gz FOEPHVVXXUREPB-NWDGAFQWSA-N 1 0 276.402 0.568 40 0 CCABRO O=C(c1cscn1)N1C[C@@H]2C[N@H+]([C@@H]3CCOC3)C[C@@H]2C1 ZINC000096161813 389046055 /nfs/dbraw/zinc/04/60/55/389046055.db2.gz RTFCAZNHVKLPPF-GRYCIOLGSA-N 1 0 293.392 0.936 40 0 CCABRO CCN([C@H]1CCOC2(CC[NH2+]CC2)C1)S(C)(=O)=O ZINC000205703571 389130110 /nfs/dbraw/zinc/13/01/10/389130110.db2.gz HVSVHEBAIOPUBG-NSHDSACASA-N 1 0 276.402 0.569 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1([NH3+])CO ZINC000252516873 389265211 /nfs/dbraw/zinc/26/52/11/389265211.db2.gz XMJWYDCUERUNGV-HBNTYKKESA-N 1 0 259.302 0.026 40 0 CCABRO COc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C[NH3+])CO)cc1 ZINC000252516970 389265228 /nfs/dbraw/zinc/26/52/28/389265228.db2.gz YMHJIJLGGOWUDY-FRRDWIJNSA-N 1 0 285.365 0.143 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(C[NH3+])CO ZINC000252517058 389265385 /nfs/dbraw/zinc/26/53/85/389265385.db2.gz ZFBNGVXDRRNQFY-UPJWGTAASA-N 1 0 269.366 0.525 40 0 CCABRO CC1CC[NH+](C[C@@H]2OC[C@H](NC(=O)C3CC3)[C@H]2O)CC1 ZINC000514289303 390465941 /nfs/dbraw/zinc/46/59/41/390465941.db2.gz PPZVVRCAJGNAJH-MELADBBJSA-N 1 0 282.384 0.373 40 0 biogenic,in-vitro CCABRO CC(C)NC(=O)N[C@H]1CO[C@@H](C[NH+]2CCC(C)CC2)[C@@H]1O ZINC000514288440 390466014 /nfs/dbraw/zinc/46/60/14/390466014.db2.gz FPTALMXXUUIQRB-MELADBBJSA-N 1 0 299.415 0.554 40 0 biogenic,in-vitro CCABRO CN1CC2(C1)C[N@H+](Cc1ccccc1)C[C@H]1C[C@@H](O)CN12 ZINC000514288868 390466505 /nfs/dbraw/zinc/46/65/05/390466505.db2.gz GFRRBKLSYVECPJ-HZPDHXFCSA-N 1 0 287.407 0.622 40 0 biogenic,in-vitro CCABRO COCC(=O)N[C@H]1[C@H](c2ccccc2)[N@H+](C)CC[C@@]1(C)O ZINC000514289626 390466532 /nfs/dbraw/zinc/46/65/32/390466532.db2.gz MOCBCXNTWCIVGN-HRCADAONSA-N 1 0 292.379 0.945 40 0 biogenic,in-vitro CCABRO COC(=O)[C@H](C[NH3+])Cc1ccc(OC)c(OC)c1 ZINC000020579439 397374080 /nfs/dbraw/zinc/37/40/80/397374080.db2.gz NJBRYMXBBIKKMO-JTQLQIEISA-N 1 0 253.298 0.994 40 0 CCABRO CC[C@@H](CO)[NH2+]C[C@H](O)COc1ccc(C(C)=O)cc1 ZINC000002684797 169820032 /nfs/dbraw/zinc/82/00/32/169820032.db2.gz BJZSKZVIWNGLGH-KBPBESRZSA-N 1 0 281.352 0.989 40 0 CCABRO [NH3+][C@H]1C[C@@H](O)[C@H](O)C[C@H]1c1ccc2c(c1)OCO2 ZINC000004742372 170009589 /nfs/dbraw/zinc/00/95/89/170009589.db2.gz OCJDTNDZCGQLHJ-UKKRHICBSA-N 1 0 251.282 0.342 40 0 CCABRO COC[C@@H](O)C[NH+]1CCN(Cc2ccc(OC)cc2)CC1 ZINC000019364621 170776964 /nfs/dbraw/zinc/77/69/64/170776964.db2.gz QCDGKUWRGUYQRJ-HNNXBMFYSA-N 1 0 294.395 0.820 40 0 CCABRO Cc1nn([C@H](C)CNC(=O)C2C[NH2+]C2)c(C)c1C ZINC000072354401 176375158 /nfs/dbraw/zinc/37/51/58/176375158.db2.gz KNVLZVLRTGZPRD-MRVPVSSYSA-N 1 0 250.346 0.705 40 0 CCABRO Cc1c[nH]nc1C1CCN(C(=O)C[NH+](C)C)CC1 ZINC000072357381 176376358 /nfs/dbraw/zinc/37/63/58/176376358.db2.gz WTOQZYXNCOKXIK-UHFFFAOYSA-N 1 0 250.346 0.986 40 0 CCABRO [NH3+]CC(=O)N1CCC[C@H]1c1nccnc1Nc1ncccn1 ZINC000072367523 176381867 /nfs/dbraw/zinc/38/18/67/176381867.db2.gz PWXILCCYNLXMSR-JTQLQIEISA-N 1 0 299.338 0.632 40 0 CCABRO CNC(=O)[C@@H]1C[N@@H+](C(C)C)CCN1Cc1cnn(C)c1 ZINC000072367989 176382284 /nfs/dbraw/zinc/38/22/84/176382284.db2.gz ARIKILNOMDJVST-ZDUSSCGKSA-N 1 0 279.388 0.061 40 0 CCABRO CN(C)C(=O)[C@@H]1CCC[N@H+](Cc2cnn(C)c2)C1 ZINC000072367997 176382657 /nfs/dbraw/zinc/38/26/57/176382657.db2.gz SNDFNARNDJGCCX-GFCCVEGCSA-N 1 0 250.346 0.720 40 0 CCABRO C[NH2+]CC(=O)N1CCC[C@]1(C)c1nc(C)cc(=O)[nH]1 ZINC000072388360 176393549 /nfs/dbraw/zinc/39/35/49/176393549.db2.gz USHCGCRCTAWPFI-CYBMUJFWSA-N 1 0 264.329 0.548 40 0 CCABRO O=C(NCc1cccnc1)C1=NO[C@@]2(C1)CCC[NH2+]C2 ZINC000096225054 265336702 /nfs/dbraw/zinc/33/67/02/265336702.db2.gz UOGCJAMWROPVPN-CQSZACIVSA-N 1 0 274.324 0.596 40 0 CCABRO CCOCC[N@@H+]1CC[C@H]2C[C@@H](C(=O)N3CCCO3)O[C@@H]2C1 ZINC000096066264 276324346 /nfs/dbraw/zinc/32/43/46/276324346.db2.gz HTXYBQHRZOPYDA-MELADBBJSA-N 1 0 298.383 0.666 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1([NH3+])CO ZINC000218417764 276392700 /nfs/dbraw/zinc/39/27/00/276392700.db2.gz YSYPYTMKEPOEGV-XQQFMLRXSA-N 1 0 269.366 0.585 40 0 CCABRO CC(=O)N1CCC[C@@]2(C)[C@@H]1CCCN2C(=O)C[NH+](C)C ZINC000257297666 278018243 /nfs/dbraw/zinc/01/82/43/278018243.db2.gz RIJBQOUEKKRFNO-ZFWWWQNUSA-N 1 0 281.400 0.940 40 0 CCABRO CSC1=N[C@]2(NC(=[NH2+])N1)c1ccccc1NC2=O ZINC000020799762 278126585 /nfs/dbraw/zinc/12/65/85/278126585.db2.gz HRLCWDALRBJSHL-LLVKDONJSA-N 1 0 261.310 0.428 40 0 CCABRO CC1CCN(C(=O)[C@H]2C[NH2+]Cc3cn(C)nc32)CC1 ZINC000019701833 278535763 /nfs/dbraw/zinc/53/57/63/278535763.db2.gz KWTMIORGFOBYQL-LBPRGKRZSA-N 1 0 262.357 0.865 40 0 CCABRO CCN(C(C)=O)[C@H]1CCCN(C(=O)[C@@H]([NH3+])C(C)C)C1 ZINC000079417954 279013850 /nfs/dbraw/zinc/01/38/50/279013850.db2.gz BDDXTFXJTCXMQO-STQMWFEESA-N 1 0 269.389 0.829 40 0 CCABRO Cc1noc([C@]23COC[C@H]2C[N@@H+](C2CCOCC2)C3)n1 ZINC000096110050 279258384 /nfs/dbraw/zinc/25/83/84/279258384.db2.gz UHNHEQRZKBYCIV-BXUZGUMPSA-N 1 0 279.340 0.757 40 0 CCABRO CC1(C)CC(NC(=O)C(=O)NC2CC2)CC(C)(C)[NH2+]1 ZINC000170380523 280906621 /nfs/dbraw/zinc/90/66/21/280906621.db2.gz RNBQTADBAZGMBW-UHFFFAOYSA-N 1 0 267.373 0.690 40 0 CCABRO CN(C)C(=O)COC[C@@H]1CC2(CO1)CC[NH+](C)CC2 ZINC000096105953 288966427 /nfs/dbraw/zinc/96/64/27/288966427.db2.gz HNPMPIJLDQAZPZ-LBPRGKRZSA-N 1 0 270.373 0.592 40 0 CCABRO CN(C)C(=O)[C@@H]1C[NH2+]C[C@]12CCc1ccccc1C(=O)N2 ZINC000019581186 289008111 /nfs/dbraw/zinc/00/81/11/289008111.db2.gz BPFJDRCOVLZMKI-XJKSGUPXSA-N 1 0 287.363 0.409 40 0 CCABRO COC[C@]1(C(=O)N2CC[C@@H](C)[C@@H](OC)C2)CC[NH2+]C1 ZINC000261587812 293267531 /nfs/dbraw/zinc/26/75/31/293267531.db2.gz JRANFMRNFMEOTP-DYEKYZERSA-N 1 0 270.373 0.496 40 0 CCABRO Cc1c[nH]nc1[C@@H]1COCCN1C(=O)C[NH+]1CCCC1 ZINC000257254562 302329655 /nfs/dbraw/zinc/32/96/55/302329655.db2.gz KDQMUHPMXKIVPZ-LBPRGKRZSA-N 1 0 278.356 0.714 40 0 CCABRO CC[NH+](CC)CCCNC(=O)c1cc(N)nn1C ZINC000685936738 570388449 /nfs/dbraw/zinc/38/84/49/570388449.db2.gz USLSAVIIQWFEGT-UHFFFAOYSA-N 1 0 253.350 0.464 40 0 CCABRO COC(=O)[C@H]1C[NH2+]C[C@H]1NC(=O)OCc1ccccc1 ZINC000199784846 616692226 /nfs/dbraw/zinc/69/22/26/616692226.db2.gz DSOZCTHYHKINTK-NWDGAFQWSA-N 1 0 278.308 0.674 40 0 CCABRO Cc1nccn1[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]C2CCCC2)[C@@H]1O ZINC000952844955 841565343 /nfs/dbraw/zinc/56/53/43/841565343.db2.gz WJNAVTYCUOFPNO-ARILJUKYSA-N 1 0 293.367 0.749 40 0 biogenic,in-vitro CCABRO CNC(=O)[C@@]12CCO[C@@H]1CC[N@H+](Cc1ccncc1)C2 ZINC000096038761 185068720 /nfs/dbraw/zinc/06/87/20/185068720.db2.gz SFANEPRLVHKROM-UKRRQHHQSA-N 1 0 275.352 0.809 40 0 CCABRO O=C(C[C@@H]1COC[C@H]2C[NH2+]C[C@H]21)NCCc1ccncc1 ZINC000096040874 185069417 /nfs/dbraw/zinc/06/94/17/185069417.db2.gz FUCZBLCQKNSCBT-KFWWJZLASA-N 1 0 289.379 0.612 40 0 CCABRO C[NH+](C)[C@H]1COC2(C1)CCN(C(=O)c1cnccn1)CC2 ZINC000096047930 185072828 /nfs/dbraw/zinc/07/28/28/185072828.db2.gz SZDJRLKQWBOBNQ-GFCCVEGCSA-N 1 0 290.367 0.802 40 0 CCABRO Cc1cnnn1C[C@@H]1CC[C@@H]2[C@@H]1OCC[N@@H+]2CCO ZINC000096250354 349619165 /nfs/dbraw/zinc/61/91/65/349619165.db2.gz ONHNEPGXTGKDHL-YNEHKIRRSA-N 1 0 266.345 0.058 40 0 CCABRO CC[C@@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000004761933 529417796 /nfs/dbraw/zinc/41/77/96/529417796.db2.gz GBVAMMGFBVZXEA-WXHSDQCUSA-N 1 0 277.368 0.573 40 0 CCABRO C[NH+](C)CCNc1c(=O)c(=O)c1NC[C@H]1C[C@@H]2C=C[C@H]1C2 ZINC000101693612 349668487 /nfs/dbraw/zinc/66/84/87/349668487.db2.gz UREDDCQWJKVPRD-GRYCIOLGSA-N 1 0 289.379 0.880 40 0 CCABRO CC[NH+]1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1 ZINC000013639763 348028155 /nfs/dbraw/zinc/02/81/55/348028155.db2.gz ZWYTZPDMHYYSCX-UHFFFAOYSA-N 1 0 276.262 0.931 40 0 CCABRO CS(=O)(=O)N1CC[NH+](C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000019572530 348065444 /nfs/dbraw/zinc/06/54/44/348065444.db2.gz SQEPXEYASAOAHF-AGIUHOORSA-N 1 0 270.398 0.776 40 0 CCABRO C([C@H]1CCCO1)N1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000019365945 348059591 /nfs/dbraw/zinc/05/95/91/348059591.db2.gz HELLWHMNJKRRLE-ZIAGYGMSSA-N 1 0 254.374 0.962 40 0 CCABRO CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@H]1[NH3+] ZINC000054962374 348566174 /nfs/dbraw/zinc/56/61/74/348566174.db2.gz GQJOKDVZCWTBHR-WHCZJHEKSA-N 1 0 281.308 0.160 40 0 CCABRO Cn1nccc1CNC(=O)N1CC[C@@H]([NH+]2CCCC2)C1 ZINC000066179530 348737072 /nfs/dbraw/zinc/73/70/72/348737072.db2.gz CUVQZTUGDVYLCD-CYBMUJFWSA-N 1 0 277.372 0.800 40 0 CCABRO CC[NH+]1CCN(Cc2ccnc(N3CCOCC3)n2)CC1 ZINC000072397375 348922063 /nfs/dbraw/zinc/92/20/63/348922063.db2.gz TTXWILKGCNTVCI-UHFFFAOYSA-N 1 0 291.399 0.451 40 0 CCABRO C[N@@H+]1CC[C@@]2(c3ccccc3)CCN(C(=O)CO)C[C@@H]12 ZINC000107260328 186164018 /nfs/dbraw/zinc/16/40/18/186164018.db2.gz NRQUUXVQTZALHV-ZBFHGGJFSA-N 1 0 274.364 0.853 40 0 CCABRO C[N@H+]1[C@@H]2CC[C@H]1C[C@H](OC(=O)CCN1CCOCC1)C2 ZINC000217392021 351947854 /nfs/dbraw/zinc/94/78/54/351947854.db2.gz JBICFMQWCKPGRR-BTTYYORXSA-N 1 0 282.384 0.877 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(C[NH3+])CO ZINC000218379801 351957346 /nfs/dbraw/zinc/95/73/46/351957346.db2.gz PYTQDOJNELBUHW-HZSPNIEDSA-N 1 0 283.393 0.833 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1([NH3+])CO ZINC000218497813 351959152 /nfs/dbraw/zinc/95/91/52/351959152.db2.gz XMJWYDCUERUNGV-MXWKQRLJSA-N 1 0 259.302 0.026 40 0 CCABRO N=c1c2c(ncn1N)CC[N@@H+](Cc1ccccc1)C2 ZINC000004900573 283273295 /nfs/dbraw/zinc/27/32/95/283273295.db2.gz WLMKCJGFUZCAML-UHFFFAOYSA-N 1 0 255.325 0.635 40 0 CCABRO CNC(=O)CC[C@@]1(O)CCC[N@H+](Cc2c(C)n[nH]c2C)C1 ZINC000585276993 359258322 /nfs/dbraw/zinc/25/83/22/359258322.db2.gz TYLMQNJVPFQZMZ-HNNXBMFYSA-N 1 0 294.399 0.880 40 0 CCABRO Cn1cc(CN2Cc3ccnn3CC[C@H]2C[NH+](C)C)cn1 ZINC000585098371 359248483 /nfs/dbraw/zinc/24/84/83/359248483.db2.gz XEHGKUDYGWVHHY-AWEZNQCLSA-N 1 0 288.399 0.953 40 0 CCABRO [NH3+]CC(=O)N1CCO[C@@](CO)(Cc2ccc(Cl)cc2)C1 ZINC000585269576 359256143 /nfs/dbraw/zinc/25/61/43/359256143.db2.gz ZSVGUCPWHUTWFX-AWEZNQCLSA-N 1 0 298.770 0.431 40 0 CCABRO Cc1ccccc1C[C@]1(CO)C[N@H+](CCC(N)=O)CCO1 ZINC000585275443 359256621 /nfs/dbraw/zinc/25/66/21/359256621.db2.gz DZCWBJDKAKSZRT-MRXNPFEDSA-N 1 0 292.379 0.476 40 0 CCABRO NC(=O)CC[N@@H+]1CCC[C@@](O)(COc2ccc(F)cc2)C1 ZINC000585269567 359256631 /nfs/dbraw/zinc/25/66/31/359256631.db2.gz ZLHRHHGPBGLRDJ-HNNXBMFYSA-N 1 0 296.342 0.907 40 0 CCABRO O[C@@H]1COC[C@@H](C[NH2+]Cc2ccc3cc[nH]c3c2)[C@@H]1O ZINC000585287346 359260976 /nfs/dbraw/zinc/26/09/76/359260976.db2.gz YDWQPYVQZCOJTF-YUELXQCFSA-N 1 0 276.336 0.626 40 0 CCABRO O[C@@H](Cn1cccn1)C[N@@H+]1CCC[C@H](Cn2ccnn2)C1 ZINC000178888680 189152460 /nfs/dbraw/zinc/15/24/60/189152460.db2.gz LKDMELGJTIMOQM-UONOGXRCSA-N 1 0 290.371 0.248 40 0 CCABRO Cc1ccc(CN2CC[NH2+][C@H]3CS(=O)(=O)C[C@@H]32)o1 ZINC000253495374 189993714 /nfs/dbraw/zinc/99/37/14/189993714.db2.gz AZHHKJAUWJOYKZ-RYUDHWBXSA-N 1 0 270.354 0.159 40 0 CCABRO O=C(Nc1n[nH]c(CN2CC[NH2+]CC2)n1)c1ccccc1 ZINC000253495913 189993534 /nfs/dbraw/zinc/99/35/34/189993534.db2.gz VJZTWSVKDKTNDS-UHFFFAOYSA-N 1 0 286.339 0.462 40 0 CCABRO CN(C(=O)c1ncccn1)[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257202632 190010554 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389375976 /nfs/dbraw/zinc/37/59/76/389375976.db2.gz SEVNHKYDKJMANV-JTQLQIEISA-N 1 0 264.285 0.580 40 0 CCABRO CC[NH+](CC)C[C@@H]1OC[C@@H](NC(=O)c2cccs2)[C@H]1O ZINC000514288380 390465830 /nfs/dbraw/zinc/46/58/30/390465830.db2.gz BVCPNTAAOBPGML-NTZNESFSSA-N 1 0 298.408 0.948 40 0 biogenic,in-vitro CCABRO CC1CC[NH+](C[C@@H]2OC[C@H](NC(=O)C3CCC3)[C@H]2O)CC1 ZINC000514289625 390466468 /nfs/dbraw/zinc/46/64/68/390466468.db2.gz XCMJQZLXSDOJKA-SOUVJXGZSA-N 1 0 296.411 0.763 40 0 biogenic,in-vitro CCABRO CCOC[C@]12COC[C@H]1CN(C(=O)C[NH+](C)C)C2 ZINC000096108675 286181415 /nfs/dbraw/zinc/18/14/15/286181415.db2.gz QYYWTPMAVYNJHL-DGCLKSJQSA-N 1 0 256.346 0.060 40 0 CCABRO C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC[NH+](C)C ZINC000006425571 170200490 /nfs/dbraw/zinc/20/04/90/170200490.db2.gz WIUZDLFEDFKPBZ-LBPRGKRZSA-N 1 0 293.367 0.979 40 0 CCABRO O=C(Nc1nc2c(s1)C[NH2+]CC2)[C@@H]1CCCO1 ZINC000019681346 170838466 /nfs/dbraw/zinc/83/84/66/170838466.db2.gz CYEFEKXQAISLCT-QMMMGPOBSA-N 1 0 253.327 0.906 40 0 CCABRO CC[NH+]1CCN([C@H](C)C(=O)Nc2cc(C)on2)CC1 ZINC000022585943 171393073 /nfs/dbraw/zinc/39/30/73/171393073.db2.gz HJMGKEKERTXETL-LLVKDONJSA-N 1 0 266.345 0.948 40 0 CCABRO CC[N@@H+]1CCOC[C@H](Cc2cnc(C(N)=O)cn2)C1 ZINC000072382930 176387927 /nfs/dbraw/zinc/38/79/27/176387927.db2.gz MTCGDZFHLUEYNE-SNVBAGLBSA-N 1 0 264.329 0.086 40 0 CCABRO Cc1nc(NCC[S@@](C)=O)cc([C@@H]2C[NH2+]CCO2)n1 ZINC000072387874 176393577 /nfs/dbraw/zinc/39/35/77/176393577.db2.gz CFLCAZGOORLIOZ-WLRWDXFRSA-N 1 0 284.385 0.236 40 0 CCABRO CC(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2ccccc2)[C@@H]1O ZINC000077263800 177246405 /nfs/dbraw/zinc/24/64/05/177246405.db2.gz ZPUAHJGRGJVVJN-MCIONIFRSA-N 1 0 264.325 0.041 40 0 biogenic,in-vitro CCABRO C[NH+](C)[C@@H]1CO[C@H](CNC(=O)c2ccc(F)cc2)[C@H]1O ZINC000077264373 177246822 /nfs/dbraw/zinc/24/68/22/177246822.db2.gz UVUFURKFQWFYTH-UPJWGTAASA-N 1 0 282.315 0.245 40 0 biogenic,in-vitro CCABRO OCCCC[NH2+]Cc1cnc(N2CCCC2)nc1 ZINC000062717831 262303226 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COCC[N@@H+]1C[C@@H]2COC[C@H](C(=O)N3CCCCO3)[C@@H]2C1 ZINC000096040794 185068866 /nfs/dbraw/zinc/06/88/66/185068866.db2.gz WAZDAPNCUSZLLC-MCIONIFRSA-N 1 0 298.383 0.381 40 0 CCABRO O=C1CO[C@@H]2C[N@H+](CC3CCOCC3)C[C@H]2N1CC1CC1 ZINC000096054263 185075636 /nfs/dbraw/zinc/07/56/36/185075636.db2.gz RRFJTOQEAZSVKG-HUUCEWRRSA-N 1 0 294.395 0.735 40 0 CCABRO COCC[N@@H+]1CC[C@@H]2[C@@H]1CC(=O)N2Cc1cccnc1 ZINC000096063879 185084314 /nfs/dbraw/zinc/08/43/14/185084314.db2.gz YSXUMYIZVMVQST-KGLIPLIRSA-N 1 0 275.352 0.903 40 0 CCABRO COc1ccc(COC[C@H](O)C[NH3+])c(OC)c1OC ZINC000095096267 349589801 /nfs/dbraw/zinc/58/98/01/349589801.db2.gz HPLCAYOPJAQWHF-SNVBAGLBSA-N 1 0 271.313 0.549 40 0 CCABRO c1cnc(N2CCO[C@H]3C[N@@H+](CC4CC4)C[C@H]32)nc1 ZINC000096054443 349616770 /nfs/dbraw/zinc/61/67/70/349616770.db2.gz JSNCOUGOFJPMTA-OLZOCXBDSA-N 1 0 260.341 0.776 40 0 CCABRO O=C(N[C@@H]1CC[NH2+]C[C@H]1O)OCc1ccccc1 ZINC000110915970 349764802 /nfs/dbraw/zinc/76/48/02/349764802.db2.gz QAECDNDIJKFMPR-VXGBXAGGSA-N 1 0 250.298 0.636 40 0 CCABRO Cn1c(=O)cc(C(F)(F)F)nc1N1CCC[C@@H]([NH3+])C1 ZINC000096516798 282560722 /nfs/dbraw/zinc/56/07/22/282560722.db2.gz RCILYVNEWMGULT-SSDOTTSWSA-N 1 0 276.262 0.727 40 0 CCABRO CCOC(=O)CCNc1nc(N)[nH+]c(C)c1NC=O ZINC000001721247 347961545 /nfs/dbraw/zinc/96/15/45/347961545.db2.gz MHCJTYUXCQVFHV-UHFFFAOYSA-N 1 0 267.289 0.301 40 0 CCABRO C[NH+](C)CCCNC(=O)CCS(=O)(=O)c1ccccc1 ZINC000002809756 347973801 /nfs/dbraw/zinc/97/38/01/347973801.db2.gz VJPKRNOMEAATBU-UHFFFAOYSA-N 1 0 298.408 0.918 40 0 CCABRO CNC(=O)[C@]1(C)CCC[N@H+](CC(=O)Nc2ccccn2)C1 ZINC000019746689 348069393 /nfs/dbraw/zinc/06/93/93/348069393.db2.gz GAVHOCVMMQUVOV-OAHLLOKOSA-N 1 0 290.367 0.868 40 0 CCABRO C([C@@H]1CCCO1)N1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000019365946 348060160 /nfs/dbraw/zinc/06/01/60/348060160.db2.gz HELLWHMNJKRRLE-KBPBESRZSA-N 1 0 254.374 0.962 40 0 CCABRO O=C(OCc1ccccc1)N1CCNCC[NH2+]CC1 ZINC000019367587 348060811 /nfs/dbraw/zinc/06/08/11/348060811.db2.gz ALDGMKCIQIASGB-UHFFFAOYSA-N 1 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190027814 /nfs/dbraw/zinc/02/78/14/190027814.db2.gz QCTSGYYZCZKBBJ-JTQLQIEISA-N 1 0 296.396 0.201 40 0 CCABRO C[NH2+]CC(=O)N1CC[C@@](C)(O)[C@H](Oc2cccc(F)c2)C1 ZINC000257305054 190030051 /nfs/dbraw/zinc/03/00/51/190030051.db2.gz SOFYOELMTNGIMF-UKRRQHHQSA-N 1 0 296.342 0.776 40 0 CCABRO COc1cccc(C(=O)N2[C@@H](CC(N)=O)CC[C@H]2C[NH3+])c1 ZINC000257338385 190036584 /nfs/dbraw/zinc/03/65/84/190036584.db2.gz YXDFNCCBWJXBFL-NEPJUHHUSA-N 1 0 291.351 0.503 40 0 CCABRO CCc1cnc(N2CCO[C@@H]3C[NH2+]CC[C@@H]3C2)nc1 ZINC000096249770 256834678 /nfs/dbraw/zinc/83/46/78/256834678.db2.gz VAHLAAJVSDYUKF-CHWSQXEVSA-N 1 0 262.357 0.854 40 0 CCABRO C[NH2+]CC(=O)N1CCN(c2ccccc2OC)CC1 ZINC000019502271 388793162 /nfs/dbraw/zinc/79/31/62/388793162.db2.gz FXZVJSDAXREUGN-UHFFFAOYSA-N 1 0 263.341 0.563 40 0 CCABRO [NH3+]CCc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 ZINC000044594290 388871292 /nfs/dbraw/zinc/87/12/92/388871292.db2.gz WRXAOSLOQXXHQO-UHFFFAOYSA-N 1 0 284.381 0.333 40 0 CCABRO CC(=O)N1CCN(C(=O)C2CCC(C[NH3+])CC2)CC1 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CC(=O)N(C[C@@H]1CCN(C(=O)[C@@H]([NH3+])C(C)C)C1)C1CC1 ZINC000079418091 388997010 /nfs/dbraw/zinc/99/70/10/388997010.db2.gz JAFCROZBVJYPTL-OCCSQVGLSA-N 1 0 281.400 0.829 40 0 CCABRO O=C(N[C@H]1c2ccccc2[C@@H]2C[NH2+]C[C@@H]21)[C@@H]1CSCN1 ZINC000096156995 389046242 /nfs/dbraw/zinc/04/62/42/389046242.db2.gz XBAAOBUPOSMBOI-XUXIUFHCSA-N 1 0 289.404 0.823 40 0 CCABRO C[N@@H+]1CC[C@@]2(C1)CCC[C@H](CNS(=O)(=O)C1CC1)O2 ZINC000096208307 389052968 /nfs/dbraw/zinc/05/29/68/389052968.db2.gz VMGNWYYIDUULLV-DGCLKSJQSA-N 1 0 288.413 0.712 40 0 CCABRO C[N@@H+]1CC[C@]2(c3ccccc3)CCN(C(=O)CO)C[C@H]12 ZINC000096251834 389057091 /nfs/dbraw/zinc/05/70/91/389057091.db2.gz NRQUUXVQTZALHV-GOEBONIOSA-N 1 0 274.364 0.853 40 0 CCABRO COc1ccccc1C1=NC2(CC[NH2+]CC2)NC1=O ZINC000096516414 389062704 /nfs/dbraw/zinc/06/27/04/389062704.db2.gz DEPLDPBIJUBOLZ-UHFFFAOYSA-N 1 0 259.309 0.694 40 0 CCABRO [NH3+][C@@H]1CCN(c2nccn(Cc3ccc(F)cc3)c2=O)C1 ZINC000096530613 389065490 /nfs/dbraw/zinc/06/54/90/389065490.db2.gz RQLWIRBEDRTDMB-CYBMUJFWSA-N 1 0 288.326 0.968 40 0 CCABRO CN(C)C(=O)COCC[C@H]1CO[C@H]2C[N@H+](C)C[C@@H]12 ZINC000306127915 389090338 /nfs/dbraw/zinc/09/03/38/389090338.db2.gz GKOCINRNPOJBOK-SRVKXCTJSA-N 1 0 256.346 0.058 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C[NH3+])CO ZINC000242688070 389203072 /nfs/dbraw/zinc/20/30/72/389203072.db2.gz VEZNRSUETMFNOP-XQQFMLRXSA-N 1 0 287.356 0.664 40 0 CCABRO CC(=O)N1CC[N@H+](CCC(N)=O)C[C@H]1c1ccccc1 ZINC000257266723 389269177 /nfs/dbraw/zinc/26/91/77/389269177.db2.gz MEEWAUSAKBFTLI-AWEZNQCLSA-N 1 0 275.352 0.767 40 0 CCABRO C[C@H](CNC(=O)C(=O)NCC[NH+](C)C)c1ccccc1 ZINC000408706829 389375349 /nfs/dbraw/zinc/37/53/49/389375349.db2.gz FPAXDFLIGJPOFZ-GFCCVEGCSA-N 1 0 277.368 0.584 40 0 CCABRO CO[C@H]1C[N@H+](CC(=O)N(C)C)CC[C@@]12CCCO2 ZINC000257276690 286072955 /nfs/dbraw/zinc/07/29/55/286072955.db2.gz NUSZDTMTNWDFPW-AAEUAGOBSA-N 1 0 256.346 0.345 40 0 CCABRO C[NH+](C)CCNC(=O)C(=O)NCc1ccc(Cl)cc1 ZINC000008091155 170318592 /nfs/dbraw/zinc/31/85/92/170318592.db2.gz AUWNATUFYHEZKS-UHFFFAOYSA-N 1 0 283.759 0.634 40 0 CCABRO O=C1CCCN1CCNc1cnc([C@H]2CCC[NH2+]C2)cn1 ZINC000072365316 176380805 /nfs/dbraw/zinc/38/08/05/176380805.db2.gz IKARMZFDMFRQKD-LBPRGKRZSA-N 1 0 289.383 0.978 40 0 CCABRO [NH3+]CCN1CC[C@H](NC(=O)OCc2ccccc2)C1 ZINC000079411352 177482644 /nfs/dbraw/zinc/48/26/44/177482644.db2.gz WXNNDFRISMAHKB-ZDUSSCGKSA-N 1 0 263.341 0.946 40 0 CCABRO CC[N@@H+]1CCc2nc(N3CCOCC3)nc(C)c2C1 ZINC000096253882 276236682 /nfs/dbraw/zinc/23/66/82/276236682.db2.gz VWSKBFCLFXUJAX-UHFFFAOYSA-N 1 0 262.357 1.000 40 0 CCABRO CCOC(=O)[C@H]1C[NH2+]C[C@@]12COc1ccccc1C(=O)N2 ZINC000019530474 276294671 /nfs/dbraw/zinc/29/46/71/276294671.db2.gz RSMVICFNLKXYOE-IAQYHMDHSA-N 1 0 290.319 0.330 40 0 CCABRO C[C@@H]1CN(c2ccccc2S(C)(=O)=O)CC[NH2+]1 ZINC000015443337 278806549 /nfs/dbraw/zinc/80/65/49/278806549.db2.gz RJUFAYISIZRGRO-SNVBAGLBSA-N 1 0 254.355 0.888 40 0 CCABRO CC[N@@H+]1CCOC[C@]2(CCCN(S(=O)(=O)CC)C2)C1 ZINC000096049615 279382843 /nfs/dbraw/zinc/38/28/43/279382843.db2.gz MPGSEDVDAVCFQP-CYBMUJFWSA-N 1 0 290.429 0.770 40 0 CCABRO CCCCC1(CCSC(N)=[NH2+])C(=O)NC(=O)NC1=O ZINC000004897626 326812815 /nfs/dbraw/zinc/81/28/15/326812815.db2.gz CFRCPQXEJKICTB-UHFFFAOYSA-N 1 0 286.357 0.546 40 0 CCABRO Cc1nccn1[C@H]1[C@@H]2OC[C@@H](O2)[C@@H]([NH2+]C(C)C)[C@@H]1O ZINC000952844799 841564330 /nfs/dbraw/zinc/56/43/30/841564330.db2.gz JUGMSOQQHIKDMU-NJMOYASZSA-N 1 0 267.329 0.215 40 0 biogenic,in-vitro CCABRO c1cnn(CCCO[C@@H]2CC[C@@H]3[NH2+]CCO[C@@H]23)c1 ZINC000096041850 185070120 /nfs/dbraw/zinc/07/01/20/185070120.db2.gz FOTZKBMZGMBIMB-YNEHKIRRSA-N 1 0 251.330 0.809 40 0 CCABRO COCC(=O)N1C[C@H]2C[NH+](Cc3cccnc3)C[C@@H]2C1 ZINC000096053771 185073844 /nfs/dbraw/zinc/07/38/44/185073844.db2.gz HGDKFRNXHJNHQC-ZIAGYGMSSA-N 1 0 275.352 0.618 40 0 CCABRO CN(C)C(=O)C[N@@H+]1CC[C@@H]2[C@@H]1CCN2Cc1cnn(C)c1 ZINC000096055804 185076821 /nfs/dbraw/zinc/07/68/21/185076821.db2.gz SIDINZUEKZUNRS-KGLIPLIRSA-N 1 0 291.399 0.157 40 0 CCABRO CN(C)C(=O)N1CC[C@H]2[C@H]1CC[N@@H+]2Cc1cnn(C)c1 ZINC000096064000 185083815 /nfs/dbraw/zinc/08/38/15/185083815.db2.gz VFNKVIWFLJRJLD-QWHCGFSZSA-N 1 0 277.372 0.750 40 0 CCABRO Cc1cc(CN2C[C@@H]3C[N@H+](C)CCO[C@@H]3C2)no1 ZINC000096107936 185099753 /nfs/dbraw/zinc/09/97/53/185099753.db2.gz LJWXLTAZUZZRRS-WCQYABFASA-N 1 0 251.330 0.745 40 0 CCABRO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H]1CCC[NH2+]1 ZINC000001605457 347958047 /nfs/dbraw/zinc/95/80/47/347958047.db2.gz VCZANKJSRYTJDN-CHWSQXEVSA-N 1 0 276.336 0.639 40 0 CCABRO C[NH+](C)CCCNC(=O)[C@@H]1COc2ccccc2O1 ZINC000002048213 347964700 /nfs/dbraw/zinc/96/47/00/347964700.db2.gz PBGTYYKCEAVREW-ZDUSSCGKSA-N 1 0 264.325 0.894 40 0 CCABRO C[NH+](C)C[C@H](NC(=O)c1nonc1N)c1ccccc1 ZINC000019581806 348066050 /nfs/dbraw/zinc/06/60/50/348066050.db2.gz BORKJJBAPUUVFB-JTQLQIEISA-N 1 0 275.312 0.685 40 0 CCABRO CCN(C(=O)c1nc2ncccn2n1)C1CC[NH+](C)CC1 ZINC000019657190 348066708 /nfs/dbraw/zinc/06/67/08/348066708.db2.gz QYYQKZPFCVHUBE-UHFFFAOYSA-N 1 0 288.355 0.681 40 0 CCABRO CC(C)C[NH2+]C1(Cc2cc(CCO)on2)COC1 ZINC000067897756 348789713 /nfs/dbraw/zinc/78/97/13/348789713.db2.gz BKQJMGZFKNAFNG-UHFFFAOYSA-N 1 0 254.330 0.767 40 0 biogenic,in-vitro CCABRO Cn1cncc1C[NH+]1CCC2(CC(=O)N(C)C2)CC1 ZINC000108527400 186221141 /nfs/dbraw/zinc/22/11/41/186221141.db2.gz VZCKWPQCVPBEKU-UHFFFAOYSA-N 1 0 262.357 0.864 40 0 CCABRO COc1cccc(OC[C@H]2CN(CCO)CCO2)c1 ZINC000217491631 351948376 /nfs/dbraw/zinc/94/83/76/351948376.db2.gz JILSCRZXONQFCV-CQSZACIVSA-N 1 0 267.325 0.767 40 0 CCABRO CCS(=O)(=O)[C@H]1C[C@@]1(C[NH3+])NC(=O)OC(C)(C)C ZINC000217968620 351952208 /nfs/dbraw/zinc/95/22/08/351952208.db2.gz OBVVBOSAPFSJAV-KWQFWETISA-N 1 0 278.374 0.416 40 0 CCABRO Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C[NH3+])CO)cc1 ZINC000218248700 351956135 /nfs/dbraw/zinc/95/61/35/351956135.db2.gz HLHKOTFPHDAFGE-AVGNSLFASA-N 1 0 269.366 0.443 40 0 CCABRO COC[C@]1(C[NH3+])[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O ZINC000218491935 351959177 /nfs/dbraw/zinc/95/91/77/351959177.db2.gz XGVRTCXARCJYJY-FRRDWIJNSA-N 1 0 287.356 0.928 40 0 CCABRO CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)C[NH3+] ZINC000218513520 351959334 /nfs/dbraw/zinc/95/93/34/351959334.db2.gz NMRBBKOHHVRJPC-DCAQKATOSA-N 1 0 274.773 0.507 40 0 CCABRO CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C[NH3+])cc1 ZINC000218540407 351960119 /nfs/dbraw/zinc/96/01/19/351960119.db2.gz URMSPROJNFYYJP-YNEHKIRRSA-N 1 0 268.382 0.416 40 0 CCABRO [NH3+]C[C@@H]1CCN(c2ccc3c(c2)OCO3)S1(=O)=O ZINC000222543588 351983154 /nfs/dbraw/zinc/98/31/54/351983154.db2.gz WRBLQOPTXAWWCM-VIFPVBQESA-N 1 0 270.310 0.283 40 0 CCABRO C[N@@H+]1C[C@@H]2COCCN2C2(CN(C(=O)C(C)(C)C)C2)C1 ZINC000604381809 363192537 /nfs/dbraw/zinc/19/25/37/363192537.db2.gz PKWOQYCOBCCWBD-GFCCVEGCSA-N 1 0 281.400 0.260 40 0 biogenic,in-vitro CCABRO O=C(NCc1ccccn1)[C@@H]1CCO[C@@H]2CC[NH2+]C[C@H]21 ZINC000306134863 354172796 /nfs/dbraw/zinc/17/27/96/354172796.db2.gz OADNEGGMKLLBMJ-HZSPNIEDSA-N 1 0 275.352 0.712 40 0 CCABRO OCCNc1nc(NCc2ccccn2)cc(C2CC2)[nH+]1 ZINC000329002915 202146096 /nfs/dbraw/zinc/14/60/96/202146096.db2.gz KKYYPJYXMSXLQE-UHFFFAOYSA-N 1 0 285.351 0.609 40 0 CCABRO Cc1cncc(CN2CC3(C2)C[C@@H](CO)C[N@H+]3C)n1 ZINC000585093724 359246733 /nfs/dbraw/zinc/24/67/33/359246733.db2.gz ANFQCXUMFSNNAQ-GFCCVEGCSA-N 1 0 262.357 0.283 40 0 CCABRO CN(C)C(=O)COCC[C@H]1C[NH2+]Cc2cccn2C1 ZINC000585095399 359247769 /nfs/dbraw/zinc/24/77/69/359247769.db2.gz PSWQWNYUPVZYQA-LBPRGKRZSA-N 1 0 265.357 0.702 40 0 CCABRO Cc1ccccc1C[C@]1(CO)CN(C(=O)C[NH3+])CCO1 ZINC000585277363 359259472 /nfs/dbraw/zinc/25/94/72/359259472.db2.gz VKQUDYSSTLODPX-OAHLLOKOSA-N 1 0 278.352 0.086 40 0 CCABRO COC[C@]1(CC(N)=O)C[N@@H+](C2CCCC2)CCO1 ZINC000585275221 359256210 /nfs/dbraw/zinc/25/62/10/359256210.db2.gz AQXNTLJTTIKMFB-ZDUSSCGKSA-N 1 0 256.346 0.522 40 0 CCABRO C[N@H+](Cc1cccc2[nH]ccc21)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585290882 359261773 /nfs/dbraw/zinc/26/17/73/359261773.db2.gz INGWCETUBSLQCA-KFWWJZLASA-N 1 0 276.336 0.720 40 0 CCABRO C[N@@H+]1CCN(C(=O)CN2CCN(C3CC3)C2=O)C(C)(C)C1 ZINC000613168575 364138384 /nfs/dbraw/zinc/13/83/84/364138384.db2.gz HVBZNLIIVMQILL-UHFFFAOYSA-N 1 0 294.399 0.439 40 0 CCABRO COc1ncncc1NC(=O)N[C@H]1CC[NH2+]C1(C)C ZINC000333086058 205020619 /nfs/dbraw/zinc/02/06/19/205020619.db2.gz BPZAATFUCXZHDD-VIFPVBQESA-N 1 0 265.317 0.747 40 0 CCABRO FC(F)(F)Cn1cc(C[NH2+]CCN2CCOCC2)cn1 ZINC000256053776 190005091 /nfs/dbraw/zinc/00/50/91/190005091.db2.gz SUVOOPHPPISNEV-UHFFFAOYSA-N 1 0 292.305 0.867 40 0 CCABRO Cc1nn(C)c(F)c1C[NH2+]CCCN1CCOCC1 ZINC000256052488 190004416 /nfs/dbraw/zinc/00/44/16/190004416.db2.gz NMYMENRNBWMYSG-UHFFFAOYSA-N 1 0 270.352 0.680 40 0 CCABRO CNC(=O)[C@]1(C)CN(C(=O)C2(C)CC[NH+](C)CC2)CCO1 ZINC000257200073 190010480 /nfs/dbraw/zinc/01/04/80/190010480.db2.gz ABWYIHHPOVILOS-HNNXBMFYSA-N 1 0 297.399 0.082 40 0 CCABRO C[NH+](C)Cc1nccnc1C1CC[NH+](CC(=O)[O-])CC1 ZINC000257201664 190010615 /nfs/dbraw/zinc/01/06/15/190010615.db2.gz AIMAYDWIPXMJNU-UHFFFAOYSA-N 1 0 278.356 0.802 40 0 CCABRO CC(=O)NC(=O)[C@@]1(CCCc2ccncn2)CC[NH2+]1 ZINC000257199590 190010972 /nfs/dbraw/zinc/01/09/72/190010972.db2.gz AAASAMLRNJHXCS-CYBMUJFWSA-N 1 0 262.313 0.194 40 0 CCABRO C[C@@]1(O)CC[N@H+](CCO)C[C@H]1Oc1ccccc1 ZINC000257218175 190013954 /nfs/dbraw/zinc/01/39/54/190013954.db2.gz DCDUKLFBQMTEDW-ZIAGYGMSSA-N 1 0 251.326 0.883 40 0 CCABRO Cn1nccc1C[N@@H+]1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257219089 190013996 /nfs/dbraw/zinc/01/39/96/190013996.db2.gz DFNNEVQPSUFEDV-STQMWFEESA-N 1 0 251.330 0.536 40 0 CCABRO O=C(CN1CC[NH2+]C[C@H]1c1ccccc1)N1CCOCC1 ZINC000257226740 190015584 /nfs/dbraw/zinc/01/55/84/190015584.db2.gz FLYBBNBOBNHASJ-HNNXBMFYSA-N 1 0 289.379 0.492 40 0 CCABRO Cn1ccnc1C(=O)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000257233970 190016594 /nfs/dbraw/zinc/01/65/94/190016594.db2.gz GRNUCASUZSVONU-CQSZACIVSA-N 1 0 278.356 0.093 40 0 CCABRO CN(C(=O)c1cnccn1)[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257282598 190026434 /nfs/dbraw/zinc/02/64/34/190026434.db2.gz OUKYHPHLMKOWEC-MGPQQGTHSA-N 1 0 290.367 0.536 40 0 CCABRO C[C@]1(O)C[N@H+](CCC(N)=O)CC[C@@H]1Oc1cccc(F)c1 ZINC000257286671 190026886 /nfs/dbraw/zinc/02/68/86/190026886.db2.gz PMMBUBSEZYAZMY-ZFWWWQNUSA-N 1 0 296.342 0.905 40 0 CCABRO CCc1noc(CCC(=O)N2CC[C@](O)(C[NH+](C)C)C2)n1 ZINC000257301643 190030163 /nfs/dbraw/zinc/03/01/63/190030163.db2.gz RZFRPGCACSZCOW-AWEZNQCLSA-N 1 0 296.371 0.090 40 0 CCABRO CO[C@H]1C[N@H+](CC(=O)N2CCOCC2)CC[C@@]12CCCO2 ZINC000257315179 190033103 /nfs/dbraw/zinc/03/31/03/190033103.db2.gz VAGOZKSDUAKWOP-ZFWWWQNUSA-N 1 0 298.383 0.115 40 0 CCABRO O=c1c(-c2ccccc2)nnc2n1CC[C@]21CC[NH2+]C1 ZINC000306136368 285204963 /nfs/dbraw/zinc/20/49/63/285204963.db2.gz PRLAQVMLFUMREC-HNNXBMFYSA-N 1 0 268.320 0.940 40 0 CCABRO O=C1NCCN(Cc2ccccc2)C12CC[NH2+]CC2 ZINC000096230233 256829575 /nfs/dbraw/zinc/82/95/75/256829575.db2.gz WINDAQKQMRWXSQ-UHFFFAOYSA-N 1 0 259.353 0.741 40 0 CCABRO O[C@@H]1C[C@H]2C(=C[C@@H]1O)[C@H]1C[N@@H+]2Cc2cc3c(cc21)OCO3 ZINC000004097640 388757607 /nfs/dbraw/zinc/75/76/07/388757607.db2.gz JKZMYBLUKAMPKM-XDQVBPFNSA-N 1 0 287.315 0.749 40 0 biogenic,in-vitro CCABRO CCc1cc(C(=O)NC(C)(C)CN2CC[NH+](C)CC2)on1 ZINC000023247825 388802248 /nfs/dbraw/zinc/80/22/48/388802248.db2.gz GQPHZFKYLVUIIE-UHFFFAOYSA-N 1 0 294.399 0.993 40 0 CCABRO COCCNS(=O)(=O)c1ccc(CC[NH3+])cc1 ZINC000011849333 388775246 /nfs/dbraw/zinc/77/52/46/388775246.db2.gz OKHLENJMDHKORR-UHFFFAOYSA-N 1 0 258.343 0.113 40 0 CCABRO CC(=O)N1CCN(c2cc(C)c(CCO)c[nH+]2)CC1 ZINC000072223746 388960949 /nfs/dbraw/zinc/96/09/49/388960949.db2.gz COFBYDZTWNDPNB-UHFFFAOYSA-N 1 0 263.341 0.593 40 0 CCABRO CC(=O)N(C[C@H]1CCN(C(=O)[C@H](C)[NH3+])C1)C(C)C ZINC000079417696 388995920 /nfs/dbraw/zinc/99/59/20/388995920.db2.gz PFQLBPVSBJDEIK-JQWIXIFHSA-N 1 0 255.362 0.439 40 0 CCABRO COc1ccc(CN(C(=O)[C@H](C)[NH3+])C2CC2)nn1 ZINC000079435898 388996784 /nfs/dbraw/zinc/99/67/84/388996784.db2.gz KHXTXPISPJAOPO-QMMMGPOBSA-N 1 0 250.302 0.323 40 0 CCABRO OCCCCC[NH2+]Cc1cnc(N2CCOCC2)nc1 ZINC000062717774 262303029 /nfs/dbraw/zinc/30/30/29/262303029.db2.gz LGPKHFFCVHFIDW-UHFFFAOYSA-N 1 0 280.372 0.565 40 0 CCABRO COC[C@@H]1CN(C(=O)C[NH+](C)C)Cc2cnn(C)c21 ZINC000096198224 389050572 /nfs/dbraw/zinc/05/05/72/389050572.db2.gz HGRXOKNCWQDGJW-NSHDSACASA-N 1 0 266.345 0.054 40 0 CCABRO Cc1cccc(C[N@@H+]2CC[C@H]3[C@@H]2CC(=O)N3CCO)n1 ZINC000096245871 389056323 /nfs/dbraw/zinc/05/63/23/389056323.db2.gz PYHBVQSPSSSTPT-KBPBESRZSA-N 1 0 275.352 0.558 40 0 CCABRO O=C(NC1CCCC1)C1=NO[C@@]2(C1)CCC[NH2+]C2 ZINC000096268878 389058140 /nfs/dbraw/zinc/05/81/40/389058140.db2.gz ICJRHFWOZPZBLA-CYBMUJFWSA-N 1 0 251.330 0.944 40 0 CCABRO O=C(NC[C@H]1OC[C@@H]([NH2+]C2CCCC2)[C@@H]1O)C1CCCC1 ZINC000096296092 389058566 /nfs/dbraw/zinc/05/85/66/389058566.db2.gz PWJBHAAOGVKYAB-KFWWJZLASA-N 1 0 296.411 0.953 40 0 biogenic,in-vitro CCABRO CCS(=O)(=O)[C@H](CO)[C@@H]([NH3+])c1ccc(C)cc1 ZINC000096525225 389064927 /nfs/dbraw/zinc/06/49/27/389064927.db2.gz GGSPFSFJGRUMBT-NEPJUHHUSA-N 1 0 257.355 0.790 40 0 CCABRO CCS(=O)(=O)[C@H](CO)[C@@H]([NH3+])c1cccc(N)c1 ZINC000096525216 389064971 /nfs/dbraw/zinc/06/49/71/389064971.db2.gz RNJQZRWJFYCAGV-MNOVXSKESA-N 1 0 258.343 0.064 40 0 CCABRO [NH3+][C@H]1CCN(c2nccn(Cc3ccc(F)cc3)c2=O)C1 ZINC000096530611 389065555 /nfs/dbraw/zinc/06/55/55/389065555.db2.gz RQLWIRBEDRTDMB-ZDUSSCGKSA-N 1 0 288.326 0.968 40 0 CCABRO COC[C@@]1([NH3+])C[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217992683 389135549 /nfs/dbraw/zinc/13/55/49/389135549.db2.gz DDMIICYJTBOEHX-RYUDHWBXSA-N 1 0 255.339 0.885 40 0 CCABRO COC[C@]1([NH3+])C[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217992927 389135583 /nfs/dbraw/zinc/13/55/83/389135583.db2.gz DDMIICYJTBOEHX-VXGBXAGGSA-N 1 0 255.339 0.885 40 0 CCABRO CN(C)C(=O)[C@@H]1CCCN1[C@H](C[NH3+])C(F)(F)F ZINC000242522401 389201826 /nfs/dbraw/zinc/20/18/26/389201826.db2.gz IQSAMYDCVKCCPV-JGVFFNPUSA-N 1 0 253.268 0.429 40 0 CCABRO O=S1(=O)Nc2ccccc2CN1[C@@H]1CC[NH2+]C1 ZINC000083351185 296494578 /nfs/dbraw/zinc/49/45/78/296494578.db2.gz XPBMCFRRLBEPCM-SNVBAGLBSA-N 1 0 253.327 0.521 40 0 CCABRO OCC[NH+](CCO)C[C@H](O)COc1ccc2c(c1)CCC2 ZINC000006495573 397371843 /nfs/dbraw/zinc/37/18/43/397371843.db2.gz VQZCDURKFYTFDI-HNNXBMFYSA-N 1 0 295.379 0.202 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)C[NH3+] ZINC000218510298 286629060 /nfs/dbraw/zinc/62/90/60/286629060.db2.gz CFJNUHLWRHXHON-MXWKQRLJSA-N 1 0 274.773 0.507 40 0 CCABRO C[C@@H](CCc1ccccc1)[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000040288548 174219638 /nfs/dbraw/zinc/21/96/38/174219638.db2.gz FBJYIKUTEXSHKY-YUTCNCBUSA-N 1 0 283.393 0.755 40 0 CCABRO Cn1ccnc1CNC(=O)c1cncc([C@@H]2CCC[NH2+]2)n1 ZINC000072365716 176380891 /nfs/dbraw/zinc/38/08/91/176380891.db2.gz WJMMCFGIDRQNLR-JTQLQIEISA-N 1 0 286.339 0.565 40 0 CCABRO COc1ccc(C[NH2+][C@@H]2CO[C@H](CNC(C)=O)[C@H]2O)cc1 ZINC000077263808 177246648 /nfs/dbraw/zinc/24/66/48/177246648.db2.gz WEQPQWFUTYZHEX-KFWWJZLASA-N 1 0 294.351 0.049 40 0 biogenic,in-vitro CCABRO [NH3+][C@H]1CCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000050244106 260206870 /nfs/dbraw/zinc/20/68/70/260206870.db2.gz XCDGYCFPKVSACY-QMMMGPOBSA-N 1 0 251.311 0.169 40 0 CCABRO O=C1CO[C@@]2(CN1c1ccc(F)c(F)c1)C[NH2+]CCOC2 ZINC000306123129 260208671 /nfs/dbraw/zinc/20/86/71/260208671.db2.gz AFINQHGADYTRME-CQSZACIVSA-N 1 0 298.289 0.687 40 0 CCABRO c1cc(CN2CCOC[C@@]3(C[NH2+]CCO3)C2)ccn1 ZINC000096229559 265337710 /nfs/dbraw/zinc/33/77/10/265337710.db2.gz ZLVTYCBWJVBOED-CQSZACIVSA-N 1 0 263.341 0.272 40 0 CCABRO CNC(=O)c1ccc2c(c1)C1(CC[NH2+]CC1)C(=O)N2 ZINC000105224306 273956941 /nfs/dbraw/zinc/95/69/41/273956941.db2.gz SKHSNMFZFFNNEZ-UHFFFAOYSA-N 1 0 259.309 0.620 40 0 CCABRO COC(=O)c1ccc2c(c1)nc1n2[C@@H](C[NH3+])COC1 ZINC000096112505 277439485 /nfs/dbraw/zinc/43/94/85/277439485.db2.gz VEXONMXHSVSYNE-VIFPVBQESA-N 1 0 261.281 0.853 40 0 biogenic,in-vitro CCABRO Cc1nn(CC[NH3+])cc1I ZINC000072339227 279215744 /nfs/dbraw/zinc/21/57/44/279215744.db2.gz JURPYFDWFOEBED-UHFFFAOYSA-N 1 0 251.071 0.755 40 0 CCABRO CN(C)C(=O)N1CCC2(C[C@@H]([NH+](C)C)CO2)CC1 ZINC000096047936 288977507 /nfs/dbraw/zinc/97/75/07/288977507.db2.gz QMUUGRRJTAYBNE-LLVKDONJSA-N 1 0 255.362 0.853 40 0 CCABRO Cc1nn(C)cc1CN1C[C@@H]2CCC[N@@H+]2C[C@@H]1CCO ZINC000072398199 327110332 /nfs/dbraw/zinc/11/03/32/327110332.db2.gz SGSXNKUFAGTUJZ-GJZGRUSLSA-N 1 0 278.400 0.760 40 0 CCABRO C(CN1CCOCC1)CN1CC[NH2+][C@H]2CCCC[C@@H]21 ZINC000225711801 333182185 /nfs/dbraw/zinc/18/21/85/333182185.db2.gz FRFDEVZEFBXLLQ-GJZGRUSLSA-N 1 0 267.417 0.925 40 0 CCABRO CNC(=O)[C@H]1C[N@@H+](C(C)C)CCN1Cc1cnn(C)c1 ZINC000248082655 334294591 /nfs/dbraw/zinc/29/45/91/334294591.db2.gz ARIKILNOMDJVST-CYBMUJFWSA-N 1 0 279.388 0.061 40 0 CCABRO C[NH+](C)CCNC(=O)c1c(N)cnn1CC(F)(F)F ZINC000685936455 567104199 /nfs/dbraw/zinc/10/41/99/567104199.db2.gz YDFAXOKLEUVPFX-UHFFFAOYSA-N 1 0 279.266 0.319 40 0 CCABRO COc1cc2c(c(OC)c1OC)NC[C@@H](C[NH3+])[C@H]2O ZINC000217536984 567172129 /nfs/dbraw/zinc/17/21/29/567172129.db2.gz LOPQPMSGVCSHAR-RDDDGLTNSA-N 1 0 268.313 0.746 40 0 CCABRO CC(=O)N1CCO[C@@H]2CC[N@@H+](Cc3cncn3C)CC[C@H]21 ZINC000096082301 185093142 /nfs/dbraw/zinc/09/31/42/185093142.db2.gz ZBRCCLLBAJNSRH-HUUCEWRRSA-N 1 0 292.383 0.632 40 0 CCABRO CS(=O)(=O)NC[C@]12COC[C@H]1C[N@H+](CC1CCC1)C2 ZINC000096108345 185100217 /nfs/dbraw/zinc/10/02/17/185100217.db2.gz ORPZTIKUHCOTIV-OLZOCXBDSA-N 1 0 288.413 0.284 40 0 CCABRO OCC[N@@H+]1CCO[C@H]2[C@H]1CC[C@H]2COc1ncccn1 ZINC000096250108 349619151 /nfs/dbraw/zinc/61/91/51/349619151.db2.gz IFKVWHPOBKNRLY-YNEHKIRRSA-N 1 0 279.340 0.327 40 0 CCABRO Cc1ccc(F)cc1NC(=O)C(=O)NCC[NH+](C)C ZINC000119906329 349960853 /nfs/dbraw/zinc/96/08/53/349960853.db2.gz UYLACYMLGUHZJZ-UHFFFAOYSA-N 1 0 267.304 0.750 40 0 CCABRO Cc1cccc(C(=O)N[C@@H](C)C(=O)NCC[NH+](C)C)c1 ZINC000002668886 347970986 /nfs/dbraw/zinc/97/09/86/347970986.db2.gz CTZJTSIJZFXSJT-LBPRGKRZSA-N 1 0 277.368 0.791 40 0 CCABRO CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)NCCC(C)C ZINC000006953098 348006686 /nfs/dbraw/zinc/00/66/86/348006686.db2.gz ZGZSIKAELSIWHS-GFCCVEGCSA-N 1 0 269.389 0.749 40 0 CCABRO C[C@H]1C[C@H](C)C[NH+](CCNC(=O)c2nonc2N)C1 ZINC000019462569 348063142 /nfs/dbraw/zinc/06/31/42/348063142.db2.gz XXDINFVFQBGFTE-IUCAKERBSA-N 1 0 267.333 0.360 40 0 CCABRO C[N@H+](Cc1ccnc(N2CCOCC2)n1)CC1(C)COC1 ZINC000019655541 348065655 /nfs/dbraw/zinc/06/56/55/348065655.db2.gz QNERFVAALJPPAM-UHFFFAOYSA-N 1 0 292.383 0.782 40 0 CCABRO CN(C)S(=O)(=O)c1ccc(CN2CC[NH2+]CC2)cc1 ZINC000019685525 348067414 /nfs/dbraw/zinc/06/74/14/348067414.db2.gz YVNHOICRIFNWOQ-UHFFFAOYSA-N 1 0 283.397 0.342 40 0 CCABRO O[C@@H]1C[C@H]2C(=C[C@@H]1O)[C@@H]1C[N@@H+]2Cc2cc3c(cc21)OCO3 ZINC000014636701 348036699 /nfs/dbraw/zinc/03/66/99/348036699.db2.gz JKZMYBLUKAMPKM-ZOBORPQBSA-N 1 0 287.315 0.749 40 0 biogenic,in-vitro CCABRO O=C1CCOC[C@]2(C[NH2+]C[C@H]2c2ccc(F)c(F)c2)N1 ZINC000019293158 348058810 /nfs/dbraw/zinc/05/88/10/348058810.db2.gz CNVCZCBTJQCODX-HZMBPMFUSA-N 1 0 282.290 0.927 40 0 CCABRO C[C@H]1C[C@H](C)C[NH+](CCNC(=O)Cc2nonc2N)C1 ZINC000019462564 348062735 /nfs/dbraw/zinc/06/27/35/348062735.db2.gz ZJNZYUSBGRXQOL-UWVGGRQHSA-N 1 0 281.360 0.288 40 0 CCABRO O=S(=O)(c1ccccc1)N1C[C@@H]2CC[NH2+][C@@H]2C1 ZINC000036284742 348163639 /nfs/dbraw/zinc/16/36/39/348163639.db2.gz GJIZLXANEHRFCR-CMPLNLGQSA-N 1 0 252.339 0.669 40 0 CCABRO C[C@H]1C[NH2+]CCN1CCN1C(=O)c2ccccc2C1=O ZINC000054373762 348555142 /nfs/dbraw/zinc/55/51/42/348555142.db2.gz MHGXWZXKBUMWCD-NSHDSACASA-N 1 0 273.336 0.576 40 0 CCABRO C[NH2+]CCC[NH2+]Cc1cccc(OCC(=O)[O-])c1 ZINC000062718578 348669240 /nfs/dbraw/zinc/66/92/40/348669240.db2.gz JAYFASYAEFKNFR-UHFFFAOYSA-N 1 0 252.314 0.849 40 0 CCABRO COc1ccc(OC[C@H](O)CN2CCC[NH2+]CC2)cc1 ZINC000064875935 348706073 /nfs/dbraw/zinc/70/60/73/348706073.db2.gz XXNPCODZQKWCJY-CYBMUJFWSA-N 1 0 280.368 0.730 40 0 CCABRO C[NH+]1CCC(CC(=O)NCCN2CCOCC2)CC1 ZINC000074920903 349013711 /nfs/dbraw/zinc/01/37/11/349013711.db2.gz ZDBKORGKSZVMKH-UHFFFAOYSA-N 1 0 269.389 0.167 40 0 CCABRO CC1(C)[C@@H]2CC[C@@]1(C(=O)N1CC[NH2+]CC1)[C@H](O)C2 ZINC000085385768 349333374 /nfs/dbraw/zinc/33/33/74/349333374.db2.gz UHJMLYDSMGHPOM-GYSYKLTISA-N 1 0 252.358 0.605 40 0 CCABRO O=C(NC[C@H]1COCC[NH2+]1)OCc1ccccc1 ZINC000091296943 180124868 /nfs/dbraw/zinc/12/48/68/180124868.db2.gz HEWQDUYMSVAELN-LBPRGKRZSA-N 1 0 250.298 0.901 40 0 CCABRO Cn1ncc(N2CCC[C@H](C[NH3+])C2)c(Cl)c1=O ZINC000159219632 350672627 /nfs/dbraw/zinc/67/26/27/350672627.db2.gz POMMZGCNPILOPY-MRVPVSSYSA-N 1 0 256.737 0.609 40 0 CCABRO OCCN1CCO[C@H](COc2ccc(F)cc2)C1 ZINC000217487652 351948331 /nfs/dbraw/zinc/94/83/31/351948331.db2.gz RPUJYPZGYNAZRG-ZDUSSCGKSA-N 1 0 255.289 0.898 40 0 CCABRO CCOC(=O)[C@]1(C[NH3+])CC[C@H](S(=O)(=O)CC)C1 ZINC000217946372 351952292 /nfs/dbraw/zinc/95/22/92/351952292.db2.gz XLAKIGYDWBDAQQ-GXSJLCMTSA-N 1 0 263.359 0.482 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1([NH3+])CO ZINC000218147467 351955439 /nfs/dbraw/zinc/95/54/39/351955439.db2.gz IDXPQNKVDPHMQV-AGIUHOORSA-N 1 0 299.348 0.006 40 0 CCABRO c1nn(C2CC[NH2+]CC2)c2ncnc(N3CCOCC3)c12 ZINC000228941844 352086549 /nfs/dbraw/zinc/08/65/49/352086549.db2.gz JOFHUVAURQMWPX-UHFFFAOYSA-N 1 0 288.355 0.587 40 0 CCABRO C[NH2+]Cc1ccc([C@@H]2CN(C(C)=O)C[C@H]2C(N)=O)cc1 ZINC000257298356 352552984 /nfs/dbraw/zinc/55/29/84/352552984.db2.gz RLIPTMUZSKIVQP-UONOGXRCSA-N 1 0 275.352 0.453 40 0 CCABRO C[NH2+]CC(=O)N1CCO[C@](CO)(Cc2ccccc2C)C1 ZINC000585277332 359258638 /nfs/dbraw/zinc/25/86/38/359258638.db2.gz UQXUZIMGVLFUKQ-MRXNPFEDSA-N 1 0 292.379 0.347 40 0 CCABRO OC[C@@H]1CCn2nccc2C[N@@H+]1CC1=CCCOC1 ZINC000585098095 359247528 /nfs/dbraw/zinc/24/75/28/359247528.db2.gz UDGWDHUJLVSYCJ-AWEZNQCLSA-N 1 0 263.341 0.796 40 0 CCABRO CNC(=O)C[C@H]1C[N@H+](CC2CCOCC2)Cc2ccnn21 ZINC000585112504 359250666 /nfs/dbraw/zinc/25/06/66/359250666.db2.gz QJYDTLMGNYJVOS-AWEZNQCLSA-N 1 0 292.383 0.803 40 0 CCABRO CNC(=O)[C@@H]1C[N@H+](C)C[C@@H]1NC(=O)c1ccccc1Cl ZINC000585182317 359255176 /nfs/dbraw/zinc/25/51/76/359255176.db2.gz CQCXTFSTJPBQBS-PWSUYJOCSA-N 1 0 295.770 0.746 40 0 CCABRO C[NH+](C)C[C@]1(O)CN(C(=O)Cc2ccccc2)CC[C@H]1O ZINC000585284551 359260886 /nfs/dbraw/zinc/26/08/86/359260886.db2.gz GAFDBVXTDQKSOS-ZBFHGGJFSA-N 1 0 292.379 0.115 40 0 CCABRO C[NH+](C)C/C=C/C(=O)N1CC[C@]2(CCCO2)[C@H](O)C1 ZINC000585289738 359261706 /nfs/dbraw/zinc/26/17/06/359261706.db2.gz MRYHLAHFVRJMDT-CLDOCUBWSA-N 1 0 268.357 0.247 40 0 CCABRO O=C(N[C@@H]1C[NH2+]C[C@@H]2CCCO[C@H]12)c1ccncc1 ZINC000306143954 284126325 /nfs/dbraw/zinc/12/63/25/284126325.db2.gz YRUCJVFRVPCENS-XQQFMLRXSA-N 1 0 261.325 0.578 40 0 CCABRO COC(=O)[C@@H]1CN(CC[NH3+])CCN1C(=O)OC(C)(C)C ZINC000079419878 291471765 /nfs/dbraw/zinc/47/17/65/291471765.db2.gz MQGLAVWHOLAXAC-JTQLQIEISA-N 1 0 287.360 0.039 40 0 CCABRO FC(F)Cn1cc(C[NH2+]CCN2CCOCC2)cn1 ZINC000256052514 190004111 /nfs/dbraw/zinc/00/41/11/190004111.db2.gz NPYKSMOCHQHPPQ-UHFFFAOYSA-N 1 0 274.315 0.570 40 0 CCABRO CS(=O)(=O)N1CC[NH2+]C[C@H](COc2ccccc2)C1 ZINC000257197819 190010390 /nfs/dbraw/zinc/01/03/90/190010390.db2.gz KBWQZHWIPOYSGY-LBPRGKRZSA-N 1 0 284.381 0.546 40 0 CCABRO NC(=O)[C@]1(CCCc2ccccn2)CCC[N@H+](CCO)C1 ZINC000257211879 190012444 /nfs/dbraw/zinc/01/24/44/190012444.db2.gz CAXBORFFQYJRFC-MRXNPFEDSA-N 1 0 291.395 0.964 40 0 CCABRO Cc1ncc(CN(C)C)c([C@@H]2CCCN2C(=O)C[NH3+])n1 ZINC000257212331 190013464 /nfs/dbraw/zinc/01/34/64/190013464.db2.gz CCWGFBRLJYEHSZ-LBPRGKRZSA-N 1 0 277.372 0.469 40 0 CCABRO CC(=O)N[C@H]1C[C@@H](C(=O)N(C)C)[NH2+][C@H]1c1ccccc1 ZINC000257238546 190017575 /nfs/dbraw/zinc/01/75/75/190017575.db2.gz HLNITVHWWBUCSM-IHRRRGAJSA-N 1 0 275.352 0.683 40 0 CCABRO C[N@@H+]1CCN(Cc2cc(F)ccc2F)C[C@@H](C(N)=O)C1 ZINC000257306513 190031422 /nfs/dbraw/zinc/03/14/22/190031422.db2.gz SUNODOTUHWJBQI-NSHDSACASA-N 1 0 283.322 0.814 40 0 CCABRO Cn1cc(C(=O)N[C@@H]2CC[C@@H]([NH+]3CCCC3)[C@@H]2O)cn1 ZINC000257314639 190032924 /nfs/dbraw/zinc/03/29/24/190032924.db2.gz UXVJZPYHPJXCBF-JHJVBQTASA-N 1 0 278.356 0.138 40 0 CCABRO CNC(=O)c1cccc([C@@H]2C[NH2+]CCN2Cc2ncc[nH]2)c1 ZINC000257327952 190034697 /nfs/dbraw/zinc/03/46/97/190034697.db2.gz XDMUCVHPKUEBCY-AWEZNQCLSA-N 1 0 299.378 0.916 40 0 CCABRO CC[NH+](CC)CCCn1c(CO)cnc1S(C)(=O)=O ZINC000047219278 388878811 /nfs/dbraw/zinc/87/88/11/388878811.db2.gz NGFUVFHAGDDFRK-UHFFFAOYSA-N 1 0 289.401 0.511 40 0 CCABRO CCCNc1ncc(CNCCC[NH2+]CCO)cn1 ZINC000062718467 388939726 /nfs/dbraw/zinc/93/97/26/388939726.db2.gz QPNFNLOJNVDFHH-UHFFFAOYSA-N 1 0 267.377 0.360 40 0 CCABRO CCSc1ncc(CNCC[NH2+]CCO)cn1 ZINC000062718353 388939858 /nfs/dbraw/zinc/93/98/58/388939858.db2.gz XZQQHLVWXRSWHV-UHFFFAOYSA-N 1 0 256.375 0.260 40 0 CCABRO CC(C)(C)OC(=O)N1CCC[C@H](CNC(=O)C[NH3+])C1 ZINC000079390199 388995459 /nfs/dbraw/zinc/99/54/59/388995459.db2.gz JRQHPDRCYQOWHM-SNVBAGLBSA-N 1 0 271.361 0.708 40 0 CCABRO [NH3+]CC1CCN(S(=O)(=O)c2ccccn2)CC1 ZINC000079440622 388996987 /nfs/dbraw/zinc/99/69/87/388996987.db2.gz IRLBBZSTRFWTBI-UHFFFAOYSA-N 1 0 255.343 0.441 40 0 CCABRO CC(=O)N(C(C)C)[C@H]1CCN(C(=O)[C@@H]([NH3+])C(C)C)C1 ZINC000079418001 388997049 /nfs/dbraw/zinc/99/70/49/388997049.db2.gz HHSDNXKYKBJWLN-STQMWFEESA-N 1 0 269.389 0.828 40 0 CCABRO CN(Cc1ccc(Br)nc1)C(=O)C[NH3+] ZINC000079421520 388997349 /nfs/dbraw/zinc/99/73/49/388997349.db2.gz RGXYVEROZAMXFA-UHFFFAOYSA-N 1 0 258.119 0.761 40 0 CCABRO Cc1ccccc1S(=O)(=O)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000090322306 389020303 /nfs/dbraw/zinc/02/03/03/389020303.db2.gz KQWJYFUCZWEKJH-TXEJJXNPSA-N 1 0 266.366 0.835 40 0 CCABRO Cc1nnn2c1CO[C@H](C[NH2+]Cc1ccncc1)C2 ZINC000096199156 389050468 /nfs/dbraw/zinc/05/04/68/389050468.db2.gz ZZCITCQBXFRGDB-GFCCVEGCSA-N 1 0 259.313 0.670 40 0 CCABRO CN(C)C(=O)C[N@@H+]1CCC2(CN(Cc3cccnc3)C2)C1 ZINC000096202646 389051612 /nfs/dbraw/zinc/05/16/12/389051612.db2.gz WCSVICGMHLRCIG-UHFFFAOYSA-N 1 0 288.395 0.678 40 0 CCABRO CCOC[C@@H]1CCC2(CC[NH2+]CC2)N1S(C)(=O)=O ZINC000096217044 389052937 /nfs/dbraw/zinc/05/29/37/389052937.db2.gz NDLMTSLEPKURKE-NSHDSACASA-N 1 0 276.402 0.569 40 0 CCABRO COc1cc(N2CCC3(CC2)COCC[N@@H+]3C)ncn1 ZINC000096226203 389053879 /nfs/dbraw/zinc/05/38/79/389053879.db2.gz WTXVEVWSKIVUIT-UHFFFAOYSA-N 1 0 278.356 0.786 40 0 CCABRO CCC[NH+]1CCC2(CC1)COCCN(S(C)(=O)=O)C2 ZINC000096240035 389055079 /nfs/dbraw/zinc/05/50/79/389055079.db2.gz CTDVSPXQPKBTFT-UHFFFAOYSA-N 1 0 290.429 0.770 40 0 CCABRO CN(C)C(=O)[C@@H]1CC[NH2+]C[C@@H]1NC(=O)OC(C)(C)C ZINC000096510343 389061809 /nfs/dbraw/zinc/06/18/09/389061809.db2.gz SVPZAFDSPURKHQ-ZJUUUORDSA-N 1 0 271.361 0.577 40 0 CCABRO CCNC(=O)[C@H]1CC[NH2+]C[C@@H]1NC(=O)OC(C)(C)C ZINC000096510345 389061900 /nfs/dbraw/zinc/06/19/00/389061900.db2.gz NOBAGEUEQWTVSL-UWVGGRQHSA-N 1 0 271.361 0.625 40 0 CCABRO O=S(=O)(NCCO)c1ccc(CC2CC[NH2+]CC2)cc1 ZINC000096509692 389062019 /nfs/dbraw/zinc/06/20/19/389062019.db2.gz AQSFQLFJDRGYNR-UHFFFAOYSA-N 1 0 298.408 0.499 40 0 CCABRO [NH3+][C@@H]1CCN(c2cc(C(F)(F)F)nc3ncnn32)C1 ZINC000096515948 389062626 /nfs/dbraw/zinc/06/26/26/389062626.db2.gz LISRHVVYEUFYLD-ZCFIWIBFSA-N 1 0 272.234 0.681 40 0 CCABRO Cn1c2ncccc2c(=O)n(C2CC[NH2+]CC2)c1=O ZINC000096516194 389062767 /nfs/dbraw/zinc/06/27/67/389062767.db2.gz LNTKICCLAOOGSM-UHFFFAOYSA-N 1 0 260.297 0.020 40 0 CCABRO [NH3+][C@H]1CCN(c2ccc(=O)n(-c3ccccc3)n2)C1 ZINC000096517255 389063289 /nfs/dbraw/zinc/06/32/89/389063289.db2.gz QHPOOMNOIQJENQ-NSHDSACASA-N 1 0 256.309 0.770 40 0 CCABRO [NH3+][C@@H]1CCN(c2nccn(Cc3cccc(F)c3)c2=O)C1 ZINC000096530609 389065448 /nfs/dbraw/zinc/06/54/48/389065448.db2.gz XURDNQMGJJEKBM-CYBMUJFWSA-N 1 0 288.326 0.968 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1([NH3+])CO ZINC000242723045 389202668 /nfs/dbraw/zinc/20/26/68/389202668.db2.gz YCFCQWGIZJQVDB-GMTAPVOTSA-N 1 0 259.302 0.026 40 0 CCABRO CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)C[NH3+])cc1 ZINC000242687708 389202933 /nfs/dbraw/zinc/20/29/33/389202933.db2.gz URMSPROJNFYYJP-AGIUHOORSA-N 1 0 268.382 0.416 40 0 CCABRO CC(=O)N1CCCN(c2cnc([C@H]3CCC[NH2+]3)cn2)CC1 ZINC000257338625 389269379 /nfs/dbraw/zinc/26/93/79/389269379.db2.gz YYGCCACDSMDHMZ-CYBMUJFWSA-N 1 0 289.383 0.960 40 0 CCABRO CNC(=O)[C@H]1CN(C(=O)c2scnc2C)CC[N@H+](C)C1 ZINC000257290381 389269603 /nfs/dbraw/zinc/26/96/03/389269603.db2.gz QCTSGYYZCZKBBJ-SNVBAGLBSA-N 1 0 296.396 0.201 40 0 CCABRO CC(=O)N1CC[N@@H+](C2CCCCC2)C[C@@H]1C(N)=O ZINC000257331382 389269756 /nfs/dbraw/zinc/26/97/56/389269756.db2.gz XSPVSMKVWFITKG-GFCCVEGCSA-N 1 0 253.346 0.337 40 0 CCABRO C[C@@H]1CN(C(=O)CCNC(N)=O)CC[N@@H+](C2CCC2)C1 ZINC000644826262 390327066 /nfs/dbraw/zinc/32/70/66/390327066.db2.gz WIDWEHQJCKNFRQ-NSHDSACASA-N 1 0 282.388 0.378 40 0 CCABRO CC[NH+](CC)C[C@@H]1OC[C@@H](NC(=O)NC(C)C)[C@H]1O ZINC000514289712 390465809 /nfs/dbraw/zinc/46/58/09/390465809.db2.gz ZFTGNBDZXHBCTL-GRYCIOLGSA-N 1 0 273.377 0.164 40 0 biogenic,in-vitro CCABRO COc1ccc([C@@H]2[C@H](C[NH3+])[C@@H]2S(C)(=O)=O)cc1 ZINC000218073501 286365684 /nfs/dbraw/zinc/36/56/84/286365684.db2.gz QYXLJASVBPVILH-TUAOUCFPSA-N 1 0 255.339 0.781 40 0 CCABRO COc1cc(C[NH2+]CCO)cc(Cl)c1OCC(N)=O ZINC000008470038 170336769 /nfs/dbraw/zinc/33/67/69/170336769.db2.gz QEALEKYFGLXJRO-UHFFFAOYSA-N 1 0 288.731 0.295 40 0 CCABRO COCCCNS(=O)(=O)c1ccc(C[NH3+])cc1 ZINC000011849259 170446670 /nfs/dbraw/zinc/44/66/70/170446670.db2.gz NBKCRBAYWIVUKD-UHFFFAOYSA-N 1 0 258.343 0.460 40 0 CCABRO CN(Cc1[nH]nc2c1CCCC2)C(=O)[C@H]1CC[NH2+]C1 ZINC000019746219 170851967 /nfs/dbraw/zinc/85/19/67/170851967.db2.gz FSLVSDGFTNCDIR-JTQLQIEISA-N 1 0 262.357 0.856 40 0 CCABRO COc1cccc(CNCC[NH2+]C[C@@H](C)O)c1OC ZINC000022075966 171352020 /nfs/dbraw/zinc/35/20/20/171352020.db2.gz OVRBAXJEYKAYRA-LLVKDONJSA-N 1 0 268.357 0.764 40 0 CCABRO CCN(CC)CC[NH2+][C@H](C)C(=O)NC[C@@H]1CCCO1 ZINC000022586280 171393021 /nfs/dbraw/zinc/39/30/21/171393021.db2.gz GMFQRXLSWZMPJG-OLZOCXBDSA-N 1 0 271.405 0.602 40 0 CCABRO C[NH+](C)CCCn1ccc2c(nnc3ccnn32)c1=O ZINC000040388018 174251907 /nfs/dbraw/zinc/25/19/07/174251907.db2.gz QVQZWCREFIKAAY-UHFFFAOYSA-N 1 0 272.312 0.391 40 0 CCABRO COCC(=O)N1Cc2ccccc2OC[C@@H]1C[NH+](C)C ZINC000072394823 176394346 /nfs/dbraw/zinc/39/43/46/176394346.db2.gz ZWXPRLSZVHOKAR-ZDUSSCGKSA-N 1 0 278.352 0.984 40 0 CCABRO CCC[NH+]1CCN(C(=O)Cc2nonc2C)CC1 ZINC000072397968 176395358 /nfs/dbraw/zinc/39/53/58/176395358.db2.gz VDDJXDJKMBBWOX-UHFFFAOYSA-N 1 0 252.318 0.475 40 0 CCABRO C/C1=N\CCNCC[NH2+]CC/N=C(\C)c2cccc1n2 ZINC000022040632 273480734 /nfs/dbraw/zinc/48/07/34/273480734.db2.gz HVTJBMPWCNXRAK-KLCVKJMQSA-N 1 0 273.384 0.892 40 0 CCABRO CS(=O)(=O)N1C[C@@]2(CC[NH2+]C2)c2ncccc21 ZINC000306123891 274172709 /nfs/dbraw/zinc/17/27/09/274172709.db2.gz AZQYSZSCSNRMDB-NSHDSACASA-N 1 0 253.327 0.092 40 0 CCABRO Cc1cccc(N2C[C@]3(C[NH2+]CCOC3)OCC2=O)c1 ZINC000306139828 281231195 /nfs/dbraw/zinc/23/11/95/281231195.db2.gz UBTXMRQKGFOJEN-HNNXBMFYSA-N 1 0 276.336 0.717 40 0 CCABRO CN(C)C(=O)c1cnn2c1nccc2[C@@H]1CC[NH2+]C1 ZINC000257274013 282014225 /nfs/dbraw/zinc/01/42/25/282014225.db2.gz NJERVARTJLCFEZ-SECBINFHSA-N 1 0 259.313 0.508 40 0 CCABRO [NH3+][C@H]1CCc2c(ccc(=O)n2CCn2cccn2)C1 ZINC000108468113 295341325 /nfs/dbraw/zinc/34/13/25/295341325.db2.gz MLIJLDPITVANGI-LBPRGKRZSA-N 1 0 258.325 0.561 40 0 CCABRO C(CN1CCOCC1)CN1CC[NH2+][C@H]2CCCC[C@H]21 ZINC000218828972 333136857 /nfs/dbraw/zinc/13/68/57/333136857.db2.gz FRFDEVZEFBXLLQ-LSDHHAIUSA-N 1 0 267.417 0.925 40 0 CCABRO Cc1ccccc1CNC(=O)C(=O)NCCC[NH+](C)C ZINC000242687865 333425122 /nfs/dbraw/zinc/42/51/22/333425122.db2.gz CWHPENGNUDBHDP-UHFFFAOYSA-N 1 0 277.368 0.679 40 0 CCABRO Cn1cc(N2CCC[C@@H]([NH2+]CCn3cccn3)C2=O)cn1 ZINC000119320413 567895913 /nfs/dbraw/zinc/89/59/13/567895913.db2.gz SCHQRFYMTHFMPQ-CYBMUJFWSA-N 1 0 288.355 0.402 40 0 CCABRO O=C1CCCN1CCNC(=S)Nc1ccncc1 ZINC000225812900 230399934 /nfs/dbraw/zinc/39/99/34/230399934.db2.gz MVXPZKVVDABNFT-UHFFFAOYSA-N 1 0 264.354 0.990 40 0 CCABRO CC(=O)N1CC[N@H+](CC2CC2)C[C@]2(CC(=O)N(C)C2)C1 ZINC000096036044 185069342 /nfs/dbraw/zinc/06/93/42/185069342.db2.gz YCXCLTQHIHDXAR-OAHLLOKOSA-N 1 0 279.384 0.409 40 0 CCABRO C[C@H]1C(=O)NC[C@H]2C[N@@H+](Cc3nccs3)C[C@H]21 ZINC000096070426 185085639 /nfs/dbraw/zinc/08/56/39/185085639.db2.gz HUSIQULUOPNYKZ-UTLUCORTSA-N 1 0 251.355 0.957 40 0 CCABRO c1cnc(NC[C@H]2CO[C@@]3(C2)C[NH2+]CCOC3)cn1 ZINC000096078482 185089092 /nfs/dbraw/zinc/08/90/92/185089092.db2.gz JFZWVWXIZGDYGZ-AAEUAGOBSA-N 1 0 264.329 0.284 40 0 CCABRO Cc1ccc(NC[C@H]2CO[C@@]3(C2)C[NH2+]CCOC3)nn1 ZINC000096078494 185089642 /nfs/dbraw/zinc/08/96/42/185089642.db2.gz ILXBVBMHANGOOD-JSGCOSHPSA-N 1 0 278.356 0.592 40 0 CCABRO COc1cc(OC)c(OC)cc1COC[C@@H](O)C[NH3+] ZINC000095096282 349589868 /nfs/dbraw/zinc/58/98/68/349589868.db2.gz NBELNFWYLZZPEJ-JTQLQIEISA-N 1 0 271.313 0.549 40 0 CCABRO CC[NH+]1CCC2(CC1)CN(C(=O)c1cnccn1)CCO2 ZINC000103475544 349701275 /nfs/dbraw/zinc/70/12/75/349701275.db2.gz PFOXUFGJFCURJY-UHFFFAOYSA-N 1 0 290.367 0.804 40 0 CCABRO [NH3+]C[C@]1(O)CCCN(c2ccnc3cccnc32)C1 ZINC000257335633 136595260 /nfs/dbraw/zinc/59/52/60/136595260.db2.gz YLDBHJPKPIMNGF-CQSZACIVSA-N 1 0 258.325 0.920 40 0 CCABRO C[NH+](C)CCCNC(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000078480890 136786841 /nfs/dbraw/zinc/78/68/41/136786841.db2.gz BYWVUPWWDDGFHD-UHFFFAOYSA-N 1 0 299.396 0.740 40 0 CCABRO CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000002390916 347966745 /nfs/dbraw/zinc/96/67/45/347966745.db2.gz FMIIKPHLJKUXGE-GUBZILKMSA-N 1 0 259.350 0.058 40 0 endogenous,in-vitro CCABRO [NH3+]CCN1CCO[C@H](CC(=O)Nc2ccccc2)C1=O ZINC000008559489 348013080 /nfs/dbraw/zinc/01/30/80/348013080.db2.gz DPZAYIOYKKPVBA-GFCCVEGCSA-N 1 0 277.324 0.201 40 0 CCABRO COc1cccc(OC)c1C(=O)NCC[NH+](C)C ZINC000013669137 348029387 /nfs/dbraw/zinc/02/93/87/348029387.db2.gz AEHZZUYUBDWVTQ-UHFFFAOYSA-N 1 0 252.314 0.995 40 0 CCABRO CC(=O)N(C)Cc1cc(N(C)C)nc([C@H]2CCC[NH2+]2)n1 ZINC000019760303 348069401 /nfs/dbraw/zinc/06/94/01/348069401.db2.gz NCGSTWPLSQHXEU-GFCCVEGCSA-N 1 0 277.372 0.945 40 0 CCABRO Cc1c[n+]2nc(C)c(I)n2[nH]1 ZINC000015276124 348039431 /nfs/dbraw/zinc/03/94/31/348039431.db2.gz TVGDRMGSSWMMTK-UHFFFAOYSA-N 1 0 263.062 0.469 40 0 CCABRO Cc1ccc(NC(=O)C[C@H]2OCCN(CC[NH3+])C2=O)cc1 ZINC000017022655 348052792 /nfs/dbraw/zinc/05/27/92/348052792.db2.gz DETQFDJYHIZBAM-CYBMUJFWSA-N 1 0 291.351 0.510 40 0 CCABRO C[C@@H]1C[C@@H](C)C[NH+](CCNC(=O)c2nonc2N)C1 ZINC000019462566 348063063 /nfs/dbraw/zinc/06/30/63/348063063.db2.gz XXDINFVFQBGFTE-RKDXNWHRSA-N 1 0 267.333 0.360 40 0 CCABRO NNc1[nH+]cnc2c1cnn2-c1ccc2c(c1)OCCO2 ZINC000085398063 349333000 /nfs/dbraw/zinc/33/30/00/349333000.db2.gz YRGVLINARIMIDZ-UHFFFAOYSA-N 1 0 284.279 0.872 40 0 CCABRO O=C1N(C[C@@H]2CCCO2)CCN1C1CC[NH2+]CC1 ZINC000091500987 180174701 /nfs/dbraw/zinc/17/47/01/180174701.db2.gz RGKSLWWUGIORCN-LBPRGKRZSA-N 1 0 253.346 0.655 40 0 CCABRO CCn1ncc(N2CCC[C@@H]([NH3+])C2)c(Cl)c1=O ZINC000159063137 350667972 /nfs/dbraw/zinc/66/79/72/350667972.db2.gz LKCPFPKCXSSHMF-MRVPVSSYSA-N 1 0 256.737 0.844 40 0 CCABRO OCCN1CCO[C@@H](COc2ccc(F)cc2)C1 ZINC000217487558 351948312 /nfs/dbraw/zinc/94/83/12/351948312.db2.gz RPUJYPZGYNAZRG-CYBMUJFWSA-N 1 0 255.289 0.898 40 0 CCABRO C[NH+]1CCN(c2ccc(N)cc2C(=O)NC2CC2)CC1 ZINC000225486886 352007268 /nfs/dbraw/zinc/00/72/68/352007268.db2.gz RWGCHXPOTIOFDU-UHFFFAOYSA-N 1 0 274.368 0.913 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C[NH3+])CO ZINC000218381117 351957259 /nfs/dbraw/zinc/95/72/59/351957259.db2.gz DDDIZISGMUMPRN-IJLUTSLNSA-N 1 0 289.784 0.788 40 0 CCABRO CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2([NH3+])CO)cc1 ZINC000218452163 351959164 /nfs/dbraw/zinc/95/91/64/351959164.db2.gz WGRIMUKRCFFNPB-RWMBFGLXSA-N 1 0 269.366 0.449 40 0 CCABRO CC(C)[N@@H+]1C[C@@H]2COCCN2C2(CN(C(=O)C3CC3)C2)C1 ZINC000604381758 363192498 /nfs/dbraw/zinc/19/24/98/363192498.db2.gz NCSRUXDNCKVPFM-CQSZACIVSA-N 1 0 293.411 0.402 40 0 biogenic,in-vitro CCABRO O=C(N[C@@H]1C[NH2+]C[C@@H]2CCCO[C@H]12)c1cccnc1 ZINC000306126207 354173067 /nfs/dbraw/zinc/17/30/67/354173067.db2.gz DPPILJPURHEVLN-UHTWSYAYSA-N 1 0 261.325 0.578 40 0 CCABRO CC(C)(C)OC(=O)N1CCC2(CC1)C[NH2+]CC1(COC1)N2 ZINC000306145752 354173622 /nfs/dbraw/zinc/17/36/22/354173622.db2.gz PECOQPRHAIJMGI-UHFFFAOYSA-N 1 0 297.399 0.718 40 0 CCABRO O=C(CN1CCCC1=O)N1CCC[C@H]([NH+]2CCCC2)C1 ZINC000336167202 355108477 /nfs/dbraw/zinc/10/84/77/355108477.db2.gz VIPNPOUKUBRRDW-ZDUSSCGKSA-N 1 0 279.384 0.696 40 0 CCABRO CC(C)Nc1cc(C2CC2)nc(NCC[NH+](C)C)n1 ZINC000329025331 202157766 /nfs/dbraw/zinc/15/77/66/202157766.db2.gz PFVWWQGRXDYUHN-UHFFFAOYSA-N 1 0 263.389 0.992 40 0 CCABRO CO[C@H]1CSC2(CN(C(=O)CC[NH+](C)C)C2)C1 ZINC000585093561 359246267 /nfs/dbraw/zinc/24/62/67/359246267.db2.gz SMMDXJHLEHEUAR-SNVBAGLBSA-N 1 0 258.387 0.671 40 0 CCABRO C[N@@H+]1C[C@@H](CO)CC12CN(Cc1ccc(CO)cc1)C2 ZINC000585093918 359246713 /nfs/dbraw/zinc/24/67/13/359246713.db2.gz PHXPTRVFTZBWDQ-HNNXBMFYSA-N 1 0 276.380 0.677 40 0 CCABRO O=C(C[C@@H]1C[NH2+]Cc2cccn2C1)N1CCOCC1 ZINC000585099213 359249265 /nfs/dbraw/zinc/24/92/65/359249265.db2.gz VRBITKFZIFFLCB-GFCCVEGCSA-N 1 0 263.341 0.456 40 0 CCABRO NC(=O)C[C@@]1(COc2ccc(F)cc2)C[NH2+]CCO1 ZINC000585272049 359256962 /nfs/dbraw/zinc/25/69/62/359256962.db2.gz IQMYTIJBMSORPQ-ZDUSSCGKSA-N 1 0 268.288 0.439 40 0 CCABRO [NH3+]CC(=O)N1CC[C@](O)(COc2cccc(F)c2)C1 ZINC000585269485 359256999 /nfs/dbraw/zinc/25/69/99/359256999.db2.gz WIZDWMDJZZDKTC-CYBMUJFWSA-N 1 0 268.288 0.127 40 0 CCABRO C[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[N@@H+]1Cc1ccc2[nH]ccc2c1 ZINC000585295217 359263773 /nfs/dbraw/zinc/26/37/73/359263773.db2.gz QNCVBIKDQFXGES-FESTWEEDSA-N 1 0 276.336 0.455 40 0 CCABRO O=C(Cc1ccoc1)N[C@@H](CO)C[NH+]1CCCCC1 ZINC000330614703 203040919 /nfs/dbraw/zinc/04/09/19/203040919.db2.gz TXUUESLINDPKDQ-CYBMUJFWSA-N 1 0 266.341 0.785 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)COc2ccccc2Cl)C[C@H]1O ZINC000257202825 190010501 /nfs/dbraw/zinc/01/05/01/190010501.db2.gz ANPBEMWGZSHOBY-VXGBXAGGSA-N 1 0 298.770 0.852 40 0 CCABRO CC(=O)N1CC[N@H+](CCc2ccccc2)C[C@H]1C(N)=O ZINC000257213646 190013067 /nfs/dbraw/zinc/01/30/67/190013067.db2.gz CIMRVNCXMKXODJ-AWEZNQCLSA-N 1 0 275.352 0.247 40 0 CCABRO Cc1nc([C@H]2CCC[N@@H+]2CCO)cc(N(C)C)n1 ZINC000257215191 190013410 /nfs/dbraw/zinc/01/34/10/190013410.db2.gz CPCSNGGDIAVPCN-GFCCVEGCSA-N 1 0 250.346 0.980 40 0 CCABRO CN(C)[C@H]1[C@H]([NH3+])C[C@@H](Oc2cccc(F)c2)[C@@H]1O ZINC000257225112 190015313 /nfs/dbraw/zinc/01/53/13/190015313.db2.gz FEVTVZNSJZPPOD-NDBYEHHHSA-N 1 0 254.305 0.595 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)c2ccc3c(c2)CCC3)C[C@H]1O ZINC000257259969 190022677 /nfs/dbraw/zinc/02/26/77/190022677.db2.gz LAUWBBIGTYXSPF-HUUCEWRRSA-N 1 0 274.364 0.922 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)/C=C/c2ccncc2)C[C@H]1O ZINC000257341223 190037323 /nfs/dbraw/zinc/03/73/23/190037323.db2.gz ZJKJZTSXJABKIK-CDJBXZAQSA-N 1 0 261.325 0.228 40 0 CCABRO CC(C)(C)OC(=O)NC[C@H]1CCCN(C(=O)C[NH3+])C1 ZINC000079409002 388995907 /nfs/dbraw/zinc/99/59/07/388995907.db2.gz GERGCRPXTLISRV-SNVBAGLBSA-N 1 0 271.361 0.708 40 0 CCABRO CC(=O)N(C)[C@@H]1CCCN(C(=O)[C@@H]([NH3+])C(C)C)C1 ZINC000079417892 388996320 /nfs/dbraw/zinc/99/63/20/388996320.db2.gz UKJBYVQEHLFVTB-NEPJUHHUSA-N 1 0 255.362 0.439 40 0 CCABRO CCN(C(C)=O)C1CCN(C(=O)[C@@H]([NH3+])C(C)C)CC1 ZINC000079417957 388997378 /nfs/dbraw/zinc/99/73/78/388997378.db2.gz HHVCQAJNLUHMLV-ZDUSSCGKSA-N 1 0 269.389 0.829 40 0 CCABRO Cc1nnn2c1CO[C@H](C[NH2+]Cc1ccccn1)C2 ZINC000096199154 389050141 /nfs/dbraw/zinc/05/01/41/389050141.db2.gz DCMWCJRIUBMOIW-GFCCVEGCSA-N 1 0 259.313 0.670 40 0 CCABRO c1c(CN2CCOCC2)nc2n1CC[N@@H+](CC1CC1)C2 ZINC000096197305 389050759 /nfs/dbraw/zinc/05/07/59/389050759.db2.gz GNOIYCNHYCDYFT-UHFFFAOYSA-N 1 0 276.384 0.941 40 0 CCABRO COCC[N@@H+]1CCC2(CN(C(=O)c3cccnc3)C2)C1 ZINC000096202484 389051306 /nfs/dbraw/zinc/05/13/06/389051306.db2.gz BASDPIKORVVAFQ-UHFFFAOYSA-N 1 0 275.352 0.876 40 0 CCABRO CC(C)NC(=O)c1noc2c1CN(C(=O)C[NH+](C)C)CC2 ZINC000096254336 389056727 /nfs/dbraw/zinc/05/67/27/389056727.db2.gz KGKHUXRSFMANLE-UHFFFAOYSA-N 1 0 294.355 0.259 40 0 CCABRO COCCC(=O)N1CC2(C1)C[C@@H](COC)CC[N@@H+]2C ZINC000306133454 389090286 /nfs/dbraw/zinc/09/02/86/389090286.db2.gz MLXVNFKQQPMHEJ-LBPRGKRZSA-N 1 0 270.373 0.592 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(C[NH3+])CO ZINC000242688068 389202711 /nfs/dbraw/zinc/20/27/11/389202711.db2.gz VEZNRSUETMFNOP-UPJWGTAASA-N 1 0 287.356 0.664 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(C[NH3+])CO ZINC000242649256 389202761 /nfs/dbraw/zinc/20/27/61/389202761.db2.gz RYNLJPSRUVPVEG-TUAOUCFPSA-N 1 0 255.339 0.134 40 0 CCABRO C[C@@]1(NCC[NH2+]Cc2ccccc2)CCS(=O)(=O)C1 ZINC000575422853 390840264 /nfs/dbraw/zinc/84/02/64/390840264.db2.gz WRYSNFJMWNGDCU-CQSZACIVSA-N 1 0 282.409 0.943 40 0 CCABRO Cn1ccc(NC(=O)CN2CCC[C@@H]([NH+]3CCCC3)C2)n1 ZINC000019656184 170834000 /nfs/dbraw/zinc/83/40/00/170834000.db2.gz KXQPVMBFBHUVPY-CYBMUJFWSA-N 1 0 291.399 0.919 40 0 CCABRO COc1ccc(CNCC[NH2+]CCO)c(OC)c1OC ZINC000022076190 171352168 /nfs/dbraw/zinc/35/21/68/171352168.db2.gz OQAWOLUZRKDPEI-UHFFFAOYSA-N 1 0 284.356 0.384 40 0 CCABRO COc1cc(OC)c(OC)cc1CNCC[NH2+]CCO ZINC000022076160 171352321 /nfs/dbraw/zinc/35/23/21/171352321.db2.gz QMVJQYPHZCVLPT-UHFFFAOYSA-N 1 0 284.356 0.384 40 0 CCABRO CC1(C)NC(=[NH2+])NC(=N)N1c1ccc(S(C)(=O)=O)cc1 ZINC000001842836 276152405 /nfs/dbraw/zinc/15/24/05/276152405.db2.gz MEVVNEHVNWBNIC-UHFFFAOYSA-N 1 0 295.368 0.276 40 0 CCABRO CC(=O)NC[C@@H]1CCCN(C(=O)[C@@H]([NH3+])C(C)C)C1 ZINC000079417858 277034751 /nfs/dbraw/zinc/03/47/51/277034751.db2.gz XDUNLRWEOVNKAD-RYUDHWBXSA-N 1 0 255.362 0.344 40 0 CCABRO CC(C)(C)OC(=O)N1CCC[C@@H]1CNC(=O)C[NH3+] ZINC000079390788 277184692 /nfs/dbraw/zinc/18/46/92/277184692.db2.gz CBHNCAZBYVUDGB-SECBINFHSA-N 1 0 257.334 0.461 40 0 CCABRO COC(=O)C1[C@H](c2ccc(F)cc2)[C@H](C(=O)OC)O[N+]1=O ZINC000001590406 277311542 /nfs/dbraw/zinc/31/15/42/277311542.db2.gz VUITYFPNLLNYLX-GXSJLCMTSA-N 1 0 297.238 0.520 40 0 CCABRO CC(=O)N1CCOC[C@@]2(C[N@H+](CC3CC3)CCO2)C1 ZINC000096049922 278048040 /nfs/dbraw/zinc/04/80/40/278048040.db2.gz HYFAECXKCREFNA-CQSZACIVSA-N 1 0 268.357 0.346 40 0 CCABRO CN(C)CC(=O)Nc1ccc2n(c1=O)C[C@@H]1C[NH2+]C[C@H]2C1 ZINC000005413549 282059650 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COc1ccc([C@@H](O[C@@H]2CCC[NH2+]C2)C(N)=O)cc1OC ZINC000217520972 567931531 /nfs/dbraw/zinc/93/15/31/567931531.db2.gz ATFQMWMYWMJVRU-BXUZGUMPSA-N 1 0 294.351 0.999 40 0 CCABRO CN(Cc1ccccn1)C(=O)[C@@H]1C[C@@H]2CC[NH2+]C[C@H]2O1 ZINC000096043035 185070776 /nfs/dbraw/zinc/07/07/76/185070776.db2.gz KOFAEUDSKBWPNW-FPMFFAJLSA-N 1 0 275.352 0.807 40 0 CCABRO Cn1cc(C[N@@H+]2C[C@H]3CN(c4cncnc4)C(=O)[C@H]3C2)cn1 ZINC000096053649 185073805 /nfs/dbraw/zinc/07/38/05/185073805.db2.gz ANINZMMZYMXKIO-JSGCOSHPSA-N 1 0 298.350 0.305 40 0 CCABRO Cn1cc(C[C@H]2[C@H](O)CC[N@@H+]2Cc2ccccn2)cn1 ZINC000096061619 185082529 /nfs/dbraw/zinc/08/25/29/185082529.db2.gz CJUOCDCZPOOONS-LSDHHAIUSA-N 1 0 272.352 0.993 40 0 CCABRO OCC[N@@H+]1CC[C@]2(C[C@H](Oc3cccnc3)CO2)C1 ZINC000096072915 185088129 /nfs/dbraw/zinc/08/81/29/185088129.db2.gz QEWXEVJLIQNJRX-KBPBESRZSA-N 1 0 264.325 0.686 40 0 CCABRO Cc1ccc(NC[C@@H]2CO[C@@]3(C2)C[NH2+]CCOC3)nn1 ZINC000096078495 185090390 /nfs/dbraw/zinc/09/03/90/185090390.db2.gz 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COCc1ccc(C[NH2+]C[C@@H]2COC[C@@H](OC)[C@H]2O)o1 ZINC000585285342 359261001 /nfs/dbraw/zinc/26/10/01/359261001.db2.gz BILGMYYCKBHMFO-HONMWMINSA-N 1 0 285.340 0.538 40 0 CCABRO CCc1noc(NC(=O)NCC2([NH3+])CCCCC2)n1 ZINC000333247452 205151252 /nfs/dbraw/zinc/15/12/52/205151252.db2.gz BXNOKIMFUCROQI-UHFFFAOYSA-N 1 0 267.333 0.837 40 0 CCABRO O=C(Cn1cccn1)N1CC[C@H]2[NH2+]CCCC[C@H]2C1 ZINC000257221674 190015066 /nfs/dbraw/zinc/01/50/66/190015066.db2.gz DQBHMXOSLFRNKJ-QWHCGFSZSA-N 1 0 262.357 0.874 40 0 CCABRO Cn1ccc(C(=O)N[C@@H]2CC[C@@H]([NH+]3CCCC3)[C@@H]2O)n1 ZINC000257254285 190020887 /nfs/dbraw/zinc/02/08/87/190020887.db2.gz KCLOXTOGTORRGU-RAIGVLPGSA-N 1 0 278.356 0.138 40 0 CCABRO CC(=O)N1CCO[C@](C)(C(=O)NCCC[NH+]2CCCC2)C1 ZINC000257247586 190019610 /nfs/dbraw/zinc/01/96/10/190019610.db2.gz IZPDKEWUYVCFAW-HNNXBMFYSA-N 1 0 297.399 0.226 40 0 CCABRO C[NH+](C)C[C@]1(O)CCN(S(=O)(=O)c2ccccc2)C1 ZINC000257253130 190021164 /nfs/dbraw/zinc/02/11/64/190021164.db2.gz JXRWQIGPBXMIOV-CYBMUJFWSA-N 1 0 284.381 0.374 40 0 CCABRO CN(C)C(=O)Cn1cc2[nH]c([C@H]3CCC[NH2+]3)ccc-2c1=O ZINC000257259485 190021385 /nfs/dbraw/zinc/02/13/85/190021385.db2.gz KYPXBVXIPRJRPF-LLVKDONJSA-N 1 0 288.351 0.550 40 0 CCABRO COC(=O)Cc1ccc(O[C@H]2C[NH2+]C[C@@H]2O)cc1 ZINC000257274935 190024482 /nfs/dbraw/zinc/02/44/82/190024482.db2.gz NNGOKIXMNLPWEQ-RYUDHWBXSA-N 1 0 251.282 0.114 40 0 CCABRO C[NH2+][C@H]1CCCC[C@@H](n2cnc3c2ncnc3N)[C@@H]1O ZINC000257290188 190027999 /nfs/dbraw/zinc/02/79/99/190027999.db2.gz QBXVPLNBABAQQW-IQJOONFLSA-N 1 0 276.344 0.473 40 0 CCABRO O=C(C[NH+]1CCCC1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 ZINC000257334530 190036070 /nfs/dbraw/zinc/03/60/70/190036070.db2.gz YGILXMMUVAPTRT-HUUCEWRRSA-N 1 0 290.363 0.733 40 0 CCABRO CNC(=O)CN1CCC(c2nccnc2C[NH+](C)C)CC1 ZINC000257341764 190037358 /nfs/dbraw/zinc/03/73/58/190037358.db2.gz ZLXDMGBTUUAMBA-UHFFFAOYSA-N 1 0 291.399 0.464 40 0 CCABRO COCC[C@H]1CO[C@H]2C[N@H+](CC(=O)N(C)C)C[C@@H]12 ZINC000248061907 285181591 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Cc1nc2c(c(=O)n1Cc1cccnc1)C[NH2+]CC2 ZINC000096516485 389062728 /nfs/dbraw/zinc/06/27/28/389062728.db2.gz FPBONWOOEJBBMZ-UHFFFAOYSA-N 1 0 256.309 0.641 40 0 CCABRO O=c1c2c(nc(C3CC3)n1C[C@H]1CCCO1)CC[NH2+]C2 ZINC000096516489 389062734 /nfs/dbraw/zinc/06/27/34/389062734.db2.gz UDVXTVUPJMGWGD-LLVKDONJSA-N 1 0 275.352 0.945 40 0 CCABRO CCS(=O)(=O)[C@H](CO)[C@H]([NH3+])c1cccc(C)c1 ZINC000096525271 389064768 /nfs/dbraw/zinc/06/47/68/389064768.db2.gz CJUHIMJDKXFBQB-VXGBXAGGSA-N 1 0 257.355 0.790 40 0 CCABRO COc1ccc(-n2ccnc(N3CC[C@H]([NH3+])C3)c2=O)cc1 ZINC000096530594 389065392 /nfs/dbraw/zinc/06/53/92/389065392.db2.gz XOSFUDGNIZVPCI-NSHDSACASA-N 1 0 286.335 0.779 40 0 CCABRO C[NH2+]CC(=O)N1CCO[C@](C)(c2n[nH]cc2C)C1 ZINC000205673307 397431296 /nfs/dbraw/zinc/43/12/96/397431296.db2.gz SWQZQTISGAIQGP-LBPRGKRZSA-N 1 0 252.318 0.012 40 0 CCABRO Cc1cncnc1C1CC[NH+]([C@@H]2COC[C@H]2O)CC1 ZINC000257224766 397439653 /nfs/dbraw/zinc/43/96/53/397439653.db2.gz FDHBXVFQUOCFNN-CHWSQXEVSA-N 1 0 263.341 0.724 40 0 CCABRO O=S(=O)([O-])CCc1cccc[n+]1CC[n+]1ccccc1 ZINC000004832789 170025884 /nfs/dbraw/zinc/02/58/84/170025884.db2.gz ZEGXEWYCNWNTQB-UHFFFAOYSA-O 1 0 294.376 0.392 40 0 CCABRO CS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(C[NH3+])CO ZINC000218011800 411736902 /nfs/dbraw/zinc/73/69/02/411736902.db2.gz RYNLJPSRUVPVEG-GRYCIOLGSA-N 1 0 255.339 0.134 40 0 CCABRO C[C@H]1CCC[C@H]1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000022823097 171399756 /nfs/dbraw/zinc/39/97/56/171399756.db2.gz IPEVRAKFVVFBAI-BFHYXJOUSA-N 1 0 256.390 0.800 40 0 CCABRO O=C(NC[C@H]1CCC[NH2+]1)c1cccc2c1OCCO2 ZINC000053254248 175546363 /nfs/dbraw/zinc/54/63/63/175546363.db2.gz GKZQVWCETDBHGS-SNVBAGLBSA-N 1 0 262.309 0.940 40 0 CCABRO COC[C@H]1C[NH2+]CCN(C(=O)Cc2ccccc2)C1 ZINC000072354457 176375100 /nfs/dbraw/zinc/37/51/00/176375100.db2.gz NJLVKURSMGHUBH-AWEZNQCLSA-N 1 0 262.353 0.924 40 0 CCABRO CNC(=O)CCc1cccc([C@H]2CCC[N@H+](CCO)C2)n1 ZINC000072360442 176376985 /nfs/dbraw/zinc/37/69/85/176376985.db2.gz VNYNKTBNDIGRJV-ZDUSSCGKSA-N 1 0 291.395 0.932 40 0 CCABRO Cc1cc(CCC(N)=O)cc(C2CC[NH+](CCO)CC2)n1 ZINC000072382835 176388377 /nfs/dbraw/zinc/38/83/77/176388377.db2.gz OJZNAGSIALLICM-UHFFFAOYSA-N 1 0 291.395 0.980 40 0 CCABRO CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2([NH3+])CO)cc1 ZINC000218452243 276671744 /nfs/dbraw/zinc/67/17/44/276671744.db2.gz WGRIMUKRCFFNPB-JHJVBQTASA-N 1 0 269.366 0.449 40 0 CCABRO CC(C)(C)OC(=O)N1CCC(C[NH3+])(S(C)(=O)=O)CC1 ZINC000217931411 278381821 /nfs/dbraw/zinc/38/18/21/278381821.db2.gz RURRXVHNDYAQOD-UHFFFAOYSA-N 1 0 292.401 0.759 40 0 CCABRO C[n+]1cccc(CN2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)c1 ZINC000004755908 280180940 /nfs/dbraw/zinc/18/09/40/280180940.db2.gz HEMUIXMMIUNTKT-CRWXNKLISA-N 1 0 269.324 0.818 40 0 CCABRO C[N@@H+]1C[C@@H]2CN(C(=O)N3CCOCC3)CCN2C(C)(C)C1 ZINC000253405443 290284481 /nfs/dbraw/zinc/28/44/81/290284481.db2.gz SJTCICPZUMMJPQ-CYBMUJFWSA-N 1 0 296.415 0.149 40 0 biogenic,in-vitro CCABRO COC(=O)[C@@H]1C[NH2+]C[C@@H]1NC(=O)OCc1ccccc1 ZINC000199784790 616399862 /nfs/dbraw/zinc/39/98/62/616399862.db2.gz DSOZCTHYHKINTK-NEPJUHHUSA-N 1 0 278.308 0.674 40 0 CCABRO O=C1C[C@H]2[C@@H](CC[N@@H+]2Cc2ccc3c(c2)OCO3)N1 ZINC000097954347 230388600 /nfs/dbraw/zinc/38/86/00/230388600.db2.gz REXKCQGHORUYMQ-MNOVXSKESA-N 1 0 260.293 0.878 40 0 CCABRO COc1ccc(C[NH2+]C[C@@H]2Cn3nncc3CO2)cc1 ZINC000096060998 185082200 /nfs/dbraw/zinc/08/22/00/185082200.db2.gz CEHIYFWGILAOFU-CQSZACIVSA-N 1 0 274.324 0.975 40 0 CCABRO C[C@H]1NC(=O)COC12CC[NH+](Cc1cnn(C)c1)CC2 ZINC000096062192 185082999 /nfs/dbraw/zinc/08/29/99/185082999.db2.gz FXCOBVCZXBLDRO-LLVKDONJSA-N 1 0 278.356 0.290 40 0 CCABRO C[N@@H+]1CC[C@H]2C[C@H](C(=O)NCCc3ccccn3)O[C@@H]2C1 ZINC000096066148 185084184 /nfs/dbraw/zinc/08/41/84/185084184.db2.gz DFHDXXBLIOBXTG-NWANDNLSSA-N 1 0 289.379 0.850 40 0 CCABRO C[N@@H+]1C[C@@H]2COC[C@@H](CC(=O)NCC3CCOCC3)[C@@H]2C1 ZINC000096065269 185084199 /nfs/dbraw/zinc/08/41/99/185084199.db2.gz WIFISEWTTOGURC-KFWWJZLASA-N 1 0 296.411 0.744 40 0 CCABRO CCS(=O)(=O)N1CCC2(C[NH+](C[C@H]3CCOC3)C2)C1 ZINC000096070900 185087354 /nfs/dbraw/zinc/08/73/54/185087354.db2.gz LYDYBYAWKUZYEK-GFCCVEGCSA-N 1 0 288.413 0.380 40 0 CCABRO CN1CCNC(=O)C12CC[NH+](Cc1cccnc1)CC2 ZINC000096090340 185095072 /nfs/dbraw/zinc/09/50/72/185095072.db2.gz SAPFKRMTHYHIAJ-UHFFFAOYSA-N 1 0 274.368 0.478 40 0 CCABRO C[N@@H+]1C[C@@H]2COC[C@]2(C(=O)NCc2cccs2)C1 ZINC000096110080 185100166 /nfs/dbraw/zinc/10/01/66/185100166.db2.gz ZJKCZRMUAXYPAA-ZWNOBZJWSA-N 1 0 266.366 0.943 40 0 CCABRO COc1ccc(COC[C@@H](O)C[NH3+])c(OC)c1OC ZINC000095096268 349589833 /nfs/dbraw/zinc/58/98/33/349589833.db2.gz HPLCAYOPJAQWHF-JTQLQIEISA-N 1 0 271.313 0.549 40 0 CCABRO O=C(N1CCCC1)N1CCOC2(CC[NH2+]CC2)C1 ZINC000096048928 349616742 /nfs/dbraw/zinc/61/67/42/349616742.db2.gz LFLVPXWKVRQZHT-UHFFFAOYSA-N 1 0 253.346 0.657 40 0 CCABRO C[NH+](C)Cc1nccnc1C1CCN(CC(N)=O)CC1 ZINC000257315364 282150680 /nfs/dbraw/zinc/15/06/80/282150680.db2.gz VAZVIRPYROSADW-UHFFFAOYSA-N 1 0 277.372 0.203 40 0 CCABRO CC[C@H](CO)[NH2+]C[C@@H](O)COc1ccccc1C(C)=O ZINC000002701410 347970401 /nfs/dbraw/zinc/97/04/01/347970401.db2.gz XTIQEWDLEXPPDR-CHWSQXEVSA-N 1 0 281.352 0.989 40 0 CCABRO CC1(C)O[C@@H]2CO[C@]3(C[NH3+])OC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000003851464 347986062 /nfs/dbraw/zinc/98/60/62/347986062.db2.gz VLUAPWWRTMJKAJ-MFYTUXHUSA-N 1 0 259.302 0.343 40 0 CCABRO Nc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2 ZINC000006383023 348004638 /nfs/dbraw/zinc/00/46/38/348004638.db2.gz LLTVQQOAWCNPMD-UHFFFAOYSA-N 1 0 256.309 0.910 40 0 CCABRO CNC(=O)[C@@]1(C)CCC[N@H+](Cc2cnn(C)c2)C1 ZINC000019745916 348068123 /nfs/dbraw/zinc/06/81/23/348068123.db2.gz MOCBZENQPCFDTO-ZDUSSCGKSA-N 1 0 250.346 0.768 40 0 CCABRO Cc1cnnn1C[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2CCO ZINC000253599247 352537544 /nfs/dbraw/zinc/53/75/44/352537544.db2.gz ONHNEPGXTGKDHL-AVGNSLFASA-N 1 0 266.345 0.058 40 0 CCABRO OC[C@H]1CCC[N@H+](Cc2ccnc(N3CCOCC3)n2)C1 ZINC000072397385 348922070 /nfs/dbraw/zinc/92/20/70/348922070.db2.gz MLGWSRAYMBHDGQ-ZDUSSCGKSA-N 1 0 292.383 0.518 40 0 CCABRO COC[C@@]1(C[NH2+]Cc2cccnc2)C[C@@H](O)[C@@H](O)C1 ZINC000107430762 186174548 /nfs/dbraw/zinc/17/45/48/186174548.db2.gz GHGHDRLJUADPNM-WDNDVIMCSA-N 1 0 266.341 0.320 40 0 biogenic,in-vitro CCABRO COC[C@H]1C[C@@H]([NH2+]Cc2ccc(C)o2)[C@H](O)[C@@H]1O ZINC000225509084 352006954 /nfs/dbraw/zinc/00/69/54/352006954.db2.gz HHKKLKIHPFFXHL-JHEVNIALSA-N 1 0 255.314 0.434 40 0 biogenic,in-vitro CCABRO CCS(=O)(=O)[C@H]1C[C@]1(C[NH3+])NC(=O)OC(C)(C)C ZINC000217968791 351952790 /nfs/dbraw/zinc/95/27/90/351952790.db2.gz OBVVBOSAPFSJAV-GZMMTYOYSA-N 1 0 278.374 0.416 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1([NH3+])CO ZINC000218417838 351958138 /nfs/dbraw/zinc/95/81/38/351958138.db2.gz YSYPYTMKEPOEGV-AVGNSLFASA-N 1 0 269.366 0.585 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1([NH3+])CO ZINC000218545004 351959855 /nfs/dbraw/zinc/95/98/55/351959855.db2.gz HRSUERBBNBWIPD-WOPDTQHZSA-N 1 0 273.329 0.416 40 0 CCABRO C(CN1CC[NH2+][C@H]2CCCC[C@H]21)N1CCOCC1 ZINC000218828793 351962355 /nfs/dbraw/zinc/96/23/55/351962355.db2.gz BSDCLFBMYRIFAH-UONOGXRCSA-N 1 0 253.390 0.535 40 0 CCABRO [NH3+]C[C@H]1CCN(c2c(F)cccc2F)S1(=O)=O ZINC000222544236 351983163 /nfs/dbraw/zinc/98/31/63/351983163.db2.gz TZVPFSNGGBUUIH-SSDOTTSWSA-N 1 0 262.281 0.832 40 0 CCABRO [NH3+]C[C@H]1CCN(c2ccc(F)c(F)c2)S1(=O)=O ZINC000222543917 351983184 /nfs/dbraw/zinc/98/31/84/351983184.db2.gz WEBPMJUSRUYYBS-MRVPVSSYSA-N 1 0 262.281 0.832 40 0 CCABRO c1ncn2c1C[NH2+]C[C@H]2COCC1CCOCC1 ZINC000247909334 352427170 /nfs/dbraw/zinc/42/71/70/352427170.db2.gz XYPCNWVFPDWPEV-ZDUSSCGKSA-N 1 0 251.330 0.971 40 0 CCABRO O=C(NCCc1ccccn1)[C@@]12CCO[C@@H]1CC[NH2+]C2 ZINC000306133705 354173150 /nfs/dbraw/zinc/17/31/50/354173150.db2.gz MTDSOGMRTUVXEB-UKRRQHHQSA-N 1 0 275.352 0.509 40 0 CCABRO c1n[nH]nc1CN1CCOC[C@@]2(CCC[NH2+]C2)C1 ZINC000306144979 354173499 /nfs/dbraw/zinc/17/34/99/354173499.db2.gz ZTWQWORHSVWBLU-GFCCVEGCSA-N 1 0 251.334 0.007 40 0 CCABRO C[N@@H+]1CCC[C@H]1CCN1CCC[C@H](n2cc(CO)nn2)C1 ZINC000328768182 202047633 /nfs/dbraw/zinc/04/76/33/202047633.db2.gz HXIHWCRDNRUSLM-GJZGRUSLSA-N 1 0 293.415 0.892 40 0 CCABRO C[N@H+]1Cc2cncn2[C@H](COCC(=O)N2CCCC2)C1 ZINC000247961204 283256829 /nfs/dbraw/zinc/25/68/29/283256829.db2.gz DVCHMONFONRBJD-ZDUSSCGKSA-N 1 0 278.356 0.509 40 0 CCABRO COC[C@@H]1C[N@H+](C)C2(CN(Cc3cc(C)n[nH]3)C2)C1 ZINC000585093717 359246753 /nfs/dbraw/zinc/24/67/53/359246753.db2.gz ACIZUIPCNTVMSI-LBPRGKRZSA-N 1 0 264.373 0.871 40 0 CCABRO O=C(NCC[C@H]1C[NH2+]Cc2ccnn21)c1cscn1 ZINC000585112690 359250295 /nfs/dbraw/zinc/25/02/95/359250295.db2.gz VFHDDDPVDZBXPI-VIFPVBQESA-N 1 0 277.353 0.804 40 0 CCABRO COC[C@]1(CC(N)=O)CCC[N@@H+]1Cc1ccnc(C)n1 ZINC000585276896 359258029 /nfs/dbraw/zinc/25/80/29/359258029.db2.gz SOPUUBFTSNJEJK-CQSZACIVSA-N 1 0 278.356 0.641 40 0 CCABRO CCCc1ccc(C[NH2+]C[C@@H]2COC[C@@H](O)[C@H]2O)o1 ZINC000585285969 359260824 /nfs/dbraw/zinc/26/08/24/359260824.db2.gz GNOQZKZUUUGYJT-HONMWMINSA-N 1 0 269.341 0.690 40 0 CCABRO CCn1ncc(C)c1C[NH2+]CCN1CCOCC1 ZINC000256053582 190004979 /nfs/dbraw/zinc/00/49/79/190004979.db2.gz SANHKTWSUHRDDJ-UHFFFAOYSA-N 1 0 252.362 0.633 40 0 CCABRO O=C(c1cc([C@@H]2CCCC[NH2+]2)[nH]n1)N1CCOCC1 ZINC000257225043 190015349 /nfs/dbraw/zinc/01/53/49/190015349.db2.gz FEOIGMNINUYIGO-JTQLQIEISA-N 1 0 264.329 0.697 40 0 CCABRO CNC(=O)[C@@H]1CN(Cc2cccnc2NC)CC[N@H+](C)C1 ZINC000257222004 190014458 /nfs/dbraw/zinc/01/44/58/190014458.db2.gz DRMWCLCZMBYFCI-ZDUSSCGKSA-N 1 0 291.399 0.233 40 0 CCABRO Cc1cnc(C(=O)N2C[C@@H](O)[C@H]([NH+]3CCCC3)C2)cn1 ZINC000257244277 190019501 /nfs/dbraw/zinc/01/95/01/190019501.db2.gz IKQQLBXXRSCQPI-CHWSQXEVSA-N 1 0 276.340 0.066 40 0 CCABRO COc1ccc(C)cc1CC(=O)N1C[C@@H](O)[C@H]([NH+](C)C)C1 ZINC000257311866 190032172 /nfs/dbraw/zinc/03/21/72/190032172.db2.gz ULIMAKWHNJOZCA-ZIAGYGMSSA-N 1 0 292.379 0.679 40 0 CCABRO CN(C(=O)c1cn(C)cn1)[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257331724 190035961 /nfs/dbraw/zinc/03/59/61/190035961.db2.gz XTZYTOZFFUNLJU-MGPQQGTHSA-N 1 0 292.383 0.480 40 0 CCABRO CNc1ccc(C[C@@H]2COCC[N@H+](CCOC)C2)nn1 ZINC000257343853 190037648 /nfs/dbraw/zinc/03/76/48/190037648.db2.gz ZUQXWZQTKPWVAJ-LBPRGKRZSA-N 1 0 280.372 0.656 40 0 CCABRO Cn1cc(C[NH2+][C@@H]2CCc3c(ccc(=O)n3C)C2)cn1 ZINC000096189612 256817771 /nfs/dbraw/zinc/81/77/71/256817771.db2.gz BICSMFUNHCADBE-CYBMUJFWSA-N 1 0 272.352 0.766 40 0 CCABRO CN1CCN(S(=O)(=O)c2ccsc2C[NH3+])CC1 ZINC000015424089 388789070 /nfs/dbraw/zinc/78/90/70/388789070.db2.gz ZZRGHOFEKVMHIB-UHFFFAOYSA-N 1 0 275.399 0.143 40 0 CCABRO O=CN1CCC[C@@H]1c1ccc(N2CC[NH2+]CC2)nc1 ZINC000072216270 388960481 /nfs/dbraw/zinc/96/04/81/388960481.db2.gz DFHHTLPSUMWQLM-CYBMUJFWSA-N 1 0 260.341 0.785 40 0 CCABRO CC(=O)N(C)C[C@H]1CCN(C(=O)[C@@H]([NH3+])C(C)C)C1 ZINC000079417879 388996328 /nfs/dbraw/zinc/99/63/28/388996328.db2.gz YHKFGTJOXSSYSB-NEPJUHHUSA-N 1 0 255.362 0.297 40 0 CCABRO [NH3+]CC(=O)N1CCCN(C(=O)OCc2ccccc2)CC1 ZINC000079418562 388996997 /nfs/dbraw/zinc/99/69/97/388996997.db2.gz ZKHXEQBMEIIAJF-UHFFFAOYSA-N 1 0 291.351 0.816 40 0 CCABRO CC(=O)N(C)CC1CCN(C(=O)[C@@H]([NH3+])C(C)C)CC1 ZINC000079417915 388997052 /nfs/dbraw/zinc/99/70/52/388997052.db2.gz PCCCENPEZTYDTA-ZDUSSCGKSA-N 1 0 269.389 0.687 40 0 CCABRO C[C@H]1CN(C(=O)c2ccc3c(c2)OCCO3)CC[NH2+]1 ZINC000079440415 388997107 /nfs/dbraw/zinc/99/71/07/388997107.db2.gz ASDQRKGSTWIUQG-JTQLQIEISA-N 1 0 262.309 0.892 40 0 CCABRO C[C@@H]1CN(C(=O)[C@@H]2COc3ccccc3O2)CC[NH2+]1 ZINC000085340223 389006160 /nfs/dbraw/zinc/00/61/60/389006160.db2.gz GVKGSTABDLMCEJ-MFKMUULPSA-N 1 0 262.309 0.647 40 0 CCABRO CN(C)c1ncnc2c1CC[N@H+](C[C@@H]1CCOC1)CC2 ZINC000096187686 389047823 /nfs/dbraw/zinc/04/78/23/389047823.db2.gz FXLWSXMMFZJKDP-LBPRGKRZSA-N 1 0 276.384 0.980 40 0 CCABRO CCO[C@@H]1C[C@H]2CN(C(=O)c3cccn3C)CC[N@@H+]2C1 ZINC000096183149 389048439 /nfs/dbraw/zinc/04/84/39/389048439.db2.gz LGSCWUFPJSGNGB-QWHCGFSZSA-N 1 0 277.368 0.960 40 0 CCABRO COc1ncccc1C[NH+]1CCC2(CC1)CNC(=O)CO2 ZINC000096201330 389051264 /nfs/dbraw/zinc/05/12/64/389051264.db2.gz XJCCLNXQFCWZEV-UHFFFAOYSA-N 1 0 291.351 0.571 40 0 CCABRO CCS(=O)(=O)NC[C@@H]1CCC[C@]2(CC[NH2+]C2)O1 ZINC000096207266 389052736 /nfs/dbraw/zinc/05/27/36/389052736.db2.gz JTYSJMCYIFMHJC-WDEREUQCSA-N 1 0 262.375 0.227 40 0 CCABRO O=c1[nH]c2ccc(F)cc2c(=O)n1[C@H]1CCC[NH2+]C1 ZINC000096516041 389062703 /nfs/dbraw/zinc/06/27/03/389062703.db2.gz YFBQPGMLAAXYAF-VIFPVBQESA-N 1 0 263.272 0.753 40 0 CCABRO c1nnc(CN2CC[NH2+]CC2)n1Cc1ccccc1 ZINC000096517071 389063331 /nfs/dbraw/zinc/06/33/31/389063331.db2.gz FYCZNFXJILENAM-UHFFFAOYSA-N 1 0 257.341 0.732 40 0 CCABRO Cc1n[nH]c(C)c1CCC(=O)N1CCC([NH3+])CC1 ZINC000096517441 389063363 /nfs/dbraw/zinc/06/33/63/389063363.db2.gz SWMHXOHVKXTECO-UHFFFAOYSA-N 1 0 250.346 0.909 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1([NH3+])CO ZINC000218467707 389136709 /nfs/dbraw/zinc/13/67/09/389136709.db2.gz LZNHYMKJECPUMQ-TUAOUCFPSA-N 1 0 289.784 0.930 40 0 CCABRO CN(C)C(=O)[C@@H]1CCCCN1[C@H](C[NH3+])C(F)(F)F ZINC000242649268 389202677 /nfs/dbraw/zinc/20/26/77/389202677.db2.gz RZDGNRCXYYIABA-DTWKUNHWSA-N 1 0 267.295 0.819 40 0 CCABRO Cc1cc(N)cc([C@@H]2CN(C(=O)c3cccnn3)CCO2)[nH+]1 ZINC000257301547 389269296 /nfs/dbraw/zinc/26/92/96/389269296.db2.gz RYXOWCLZLCODIK-AWEZNQCLSA-N 1 0 299.334 0.976 40 0 CCABRO [NH3+]CCc1nc(CC(=O)N2CCCCCC2)no1 ZINC000095095744 184942960 /nfs/dbraw/zinc/94/29/60/184942960.db2.gz SOBKGEPBMODRHL-UHFFFAOYSA-N 1 0 252.318 0.516 40 0 CCABRO CCCC[N@H+](C)C[C@@H]1OC[C@H](NC(=O)C2CC2)[C@H]1O ZINC000514289727 390465930 /nfs/dbraw/zinc/46/59/30/390465930.db2.gz ZNLQFPZOBLUJGU-RWMBFGLXSA-N 1 0 270.373 0.373 40 0 biogenic,in-vitro CCABRO CN1CC2(C1)CN(Cc1cccnc1)C[C@H]1C[C@@H](O)C[N@H+]12 ZINC000514290127 390466168 /nfs/dbraw/zinc/46/61/68/390466168.db2.gz UCYZRIQLTCZNJX-HUUCEWRRSA-N 1 0 288.395 0.017 40 0 biogenic,in-vitro CCABRO CC(C)C[N@@H+]1C[C@@H]2C[C@@H](O)CN2C2(CN(C)C2)C1 ZINC000514289212 390466204 /nfs/dbraw/zinc/46/62/04/390466204.db2.gz JOPOUFAPIBMEEG-QWHCGFSZSA-N 1 0 253.390 0.077 40 0 biogenic,in-vitro CCABRO C[C@]1(NCC[NH2+]Cc2ccccc2)CCS(=O)(=O)C1 ZINC000575422848 390840601 /nfs/dbraw/zinc/84/06/01/390840601.db2.gz WRYSNFJMWNGDCU-AWEZNQCLSA-N 1 0 282.409 0.943 40 0 CCABRO CNc1cc(C)nc([C@H]2COCCN2C(=O)C[NH+](C)C)n1 ZINC000257217836 397439691 /nfs/dbraw/zinc/43/96/91/397439691.db2.gz DAVHEEPLTDVELR-LLVKDONJSA-N 1 0 293.371 0.288 40 0 CCABRO CCOC(=O)[C@H]1C[NH2+]C[C@]12COc1ccccc1C(=O)N2 ZINC000019530478 285944543 /nfs/dbraw/zinc/94/45/43/285944543.db2.gz RSMVICFNLKXYOE-ABAIWWIYSA-N 1 0 290.319 0.330 40 0 CCABRO COc1ccccc1C1=NO[C@@H](C(=O)NCC[NH+](C)C)C1 ZINC000036615424 286495402 /nfs/dbraw/zinc/49/54/02/286495402.db2.gz ZECKZPTUWLSEPE-CQSZACIVSA-N 1 0 291.351 0.866 40 0 CCABRO CCS(=O)(=O)[C@@H]1C[C@]1(C[NH3+])NC(=O)OC(C)(C)C ZINC000217968704 286691711 /nfs/dbraw/zinc/69/17/11/286691711.db2.gz OBVVBOSAPFSJAV-LDYMZIIASA-N 1 0 278.374 0.416 40 0 CCABRO CC[C@@H](OC[C@@H](O)C[NH+](CCO)CCO)c1ccccc1 ZINC000002694624 169820740 /nfs/dbraw/zinc/82/07/40/169820740.db2.gz PPWHLKIGYGRXGC-JKSUJKDBSA-N 1 0 297.395 0.802 40 0 CCABRO COc1ccc([C@H]2[C@@H](O)[C@@H](O)[C@@H](C)[N@@H+]2C)cc1OC ZINC000005722348 170133343 /nfs/dbraw/zinc/13/33/43/170133343.db2.gz WCNPJVPXLWJQIR-DGJRKYIQSA-N 1 0 267.325 0.801 40 0 biogenic CCABRO C[NH+](C)CCNC(=O)[C@@H]1COc2ccccc2O1 ZINC000010111586 170397835 /nfs/dbraw/zinc/39/78/35/170397835.db2.gz HTMRANFGRNCGSP-LBPRGKRZSA-N 1 0 250.298 0.504 40 0 CCABRO COc1ccc([C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)[N@@H+]2C)cc1OC ZINC000014929190 170648729 /nfs/dbraw/zinc/64/87/29/170648729.db2.gz WCNPJVPXLWJQIR-ULTHFGNCSA-N 1 0 267.325 0.801 40 0 biogenic CCABRO CC[NH+](CC)CCNCC(=O)NC[C@@H]1CCCO1 ZINC000022586256 171393523 /nfs/dbraw/zinc/39/35/23/171393523.db2.gz AUHIGXVGBQIVRQ-LBPRGKRZSA-N 1 0 257.378 0.213 40 0 CCABRO CN(C)S(=O)(=O)c1ccc(C[N@@H+]2CCC[C@H](O)C2)cc1 ZINC000072202888 176341614 /nfs/dbraw/zinc/34/16/14/176341614.db2.gz CLMDFOHIJFWAMX-ZDUSSCGKSA-N 1 0 298.408 0.894 40 0 CCABRO COCCc1nnc(NC(=O)[C@@H]2CC[NH2+]C2)s1 ZINC000072356449 176375437 /nfs/dbraw/zinc/37/54/37/176375437.db2.gz WJRSEAOXJYTJQX-SSDOTTSWSA-N 1 0 256.331 0.275 40 0 CCABRO CC(=O)NCCNc1ccc(C[C@@H]2CCC[N@@H+](C)C2)nn1 ZINC000072386943 176392507 /nfs/dbraw/zinc/39/25/07/176392507.db2.gz RRVUDRJZUCYYPR-ZDUSSCGKSA-N 1 0 291.399 0.909 40 0 CCABRO C[NH+](C)[C@@H]1CO[C@H](CNC(=O)c2cccs2)[C@H]1O ZINC000077264177 177246769 /nfs/dbraw/zinc/24/67/69/177246769.db2.gz NURCBIQEPKXAJF-KKZNHRDASA-N 1 0 270.354 0.168 40 0 biogenic,in-vitro CCABRO CO[C@@H]1[C@@H](C)[C@H]([NH2+]CCS(=O)(=O)N(C)C)C12CCC2 ZINC000575222704 335083395 /nfs/dbraw/zinc/08/33/95/335083395.db2.gz PGFUWLDRHORZER-SDDRHHMPSA-N 1 0 290.429 0.671 40 0 CCABRO COC(=O)c1cccc(S(=O)(=O)NC2CC[NH2+]CC2)c1 ZINC000036286178 260154796 /nfs/dbraw/zinc/15/47/96/260154796.db2.gz QPWLULKEBBCVFS-UHFFFAOYSA-N 1 0 298.364 0.504 40 0 CCABRO COc1ccc(CNCC[NH2+]C[C@@H](C)O)c(OC)c1 ZINC000022076150 262344563 /nfs/dbraw/zinc/34/45/63/262344563.db2.gz XDVAUBXBCYEKDE-LLVKDONJSA-N 1 0 268.357 0.764 40 0 CCABRO Fc1cnc(N[C@@H]2CO[C@@]3(C2)CCC[NH2+]C3)nc1 ZINC000096223711 265334425 /nfs/dbraw/zinc/33/44/25/265334425.db2.gz DFEUIRFJYZACNH-CMPLNLGQSA-N 1 0 252.293 0.939 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1([NH3+])CO ZINC000218538065 276392500 /nfs/dbraw/zinc/39/25/00/276392500.db2.gz PPMBDLDMDCWVQA-TUAOUCFPSA-N 1 0 273.329 0.416 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1([NH3+])CO ZINC000218467542 276392750 /nfs/dbraw/zinc/39/27/50/276392750.db2.gz LZNHYMKJECPUMQ-UTUOFQBUSA-N 1 0 289.784 0.930 40 0 CCABRO CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1C[NH2+]CC2 ZINC000257198354 277305464 /nfs/dbraw/zinc/30/54/64/277305464.db2.gz ZYUHCVSELQNSIA-JTQLQIEISA-N 1 0 275.356 0.500 40 0 CCABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])CC[C@@H](S(C)(=O)=O)C1 ZINC000217937863 278441559 /nfs/dbraw/zinc/44/15/59/278441559.db2.gz YFYVKTYBJYNUHV-SKDRFNHKSA-N 1 0 292.401 0.806 40 0 CCABRO CN(C)C(=O)N1CCOC[C@@]2(C[C@@H](C[NH+](C)C)CO2)C1 ZINC000096051969 289218655 /nfs/dbraw/zinc/21/86/55/289218655.db2.gz KQWLFWSXISIVSO-GXTWGEPZSA-N 1 0 285.388 0.337 40 0 CCABRO CO[C@H]1CN(C(=O)C2CC[NH2+]CC2)CC[C@@]12CCCO2 ZINC000257237171 294568046 /nfs/dbraw/zinc/56/80/46/294568046.db2.gz HFLCOCKLGVXVFP-ZFWWWQNUSA-N 1 0 282.384 0.783 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)C[NH3+] ZINC000218084215 333126883 /nfs/dbraw/zinc/12/68/83/333126883.db2.gz YCKXHOVRZDNTML-UPJWGTAASA-N 1 0 284.381 0.252 40 0 CCABRO CC[C@@H](CO)[NH2+]Cc1cnc(N2CCOCC2)nc1 ZINC000062717753 333176120 /nfs/dbraw/zinc/17/61/20/333176120.db2.gz PSFOMYGAFRKDOZ-LBPRGKRZSA-N 1 0 266.345 0.174 40 0 CCABRO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1nccs1 ZINC000192680699 529103137 /nfs/dbraw/zinc/10/31/37/529103137.db2.gz TZNINQQEFIVIDV-VIFPVBQESA-N 1 0 282.369 0.682 40 0 CCABRO Cc1cnn([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]C3CCCC3)[C@@H]2O)c1 ZINC000952844940 841565547 /nfs/dbraw/zinc/56/55/47/841565547.db2.gz VQEQEVCRBJPMLD-ARILJUKYSA-N 1 0 293.367 0.749 40 0 biogenic,in-vitro CCABRO C[C@@H]1CCCC[C@@H]1NC(=O)C(=O)NCCC[NH+](C)C ZINC000170386408 230395195 /nfs/dbraw/zinc/39/51/95/230395195.db2.gz AMDWHIRLSNGZLL-NEPJUHHUSA-N 1 0 269.389 0.749 40 0 CCABRO Cc1cnc(CNC(=O)[C@@H]2C[C@@H]3CC[NH2+]C[C@H]3O2)cn1 ZINC000096043042 185070609 /nfs/dbraw/zinc/07/06/09/185070609.db2.gz XSJNVMQQVFYLLM-WCFLWFBJSA-N 1 0 276.340 0.168 40 0 CCABRO COCCN1CC[C@H]2C[N@H+](Cc3cnn(C)c3)C[C@@H]2C1=O ZINC000096054613 185076319 /nfs/dbraw/zinc/07/63/19/185076319.db2.gz MPVACJWTLPDMNC-KBPBESRZSA-N 1 0 292.383 0.347 40 0 CCABRO CN(C)C(=O)COC[C@]12COC[C@H]1C[N@H+](CC1CCC1)C2 ZINC000096108709 185099682 /nfs/dbraw/zinc/09/96/82/185099682.db2.gz HOROOQIXKFQKNG-ZBFHGGJFSA-N 1 0 296.411 0.840 40 0 CCABRO CN(C)C(=O)NC[C@]12COC[C@H]1C[N@H+](Cc1ccco1)C2 ZINC000096110964 185100846 /nfs/dbraw/zinc/10/08/46/185100846.db2.gz FNZGPLWNGMGEHL-DOMZBBRYSA-N 1 0 293.367 0.999 40 0 CCABRO Cn1c(N2CCC([NH3+])CC2)nc2c(c1=O)CCCC2 ZINC000096516831 349620305 /nfs/dbraw/zinc/62/03/05/349620305.db2.gz AHEFLCBMSUPMRZ-UHFFFAOYSA-N 1 0 262.357 0.587 40 0 CCABRO CC1(C)[C@@]2(C(=O)N3CC[NH2+]CC3)CC[C@]1(C)[C@H](O)C2 ZINC000108624890 349751221 /nfs/dbraw/zinc/75/12/21/349751221.db2.gz BHCFREMODYCRNQ-DFBGVHRSSA-N 1 0 266.385 0.996 40 0 CCABRO O=C(NCC[C@H]1C[NH2+]Cc2ccnn21)c1cnccn1 ZINC000306142233 201844898 /nfs/dbraw/zinc/84/48/98/201844898.db2.gz WUESIMHIVZIJSP-JTQLQIEISA-N 1 0 272.312 0.138 40 0 CCABRO COCCO[C@H]1COCC[N@@H+](C2CCOCC2)C1 ZINC000085436036 179063142 /nfs/dbraw/zinc/06/31/42/179063142.db2.gz MZWSBOAUAGJSFQ-CYBMUJFWSA-N 1 0 259.346 0.529 40 0 biogenic,in-vitro CCABRO Nc1cc(N)[nH+]c(SCC(=O)NC[C@@H]2CCCO2)n1 ZINC000000420141 347947403 /nfs/dbraw/zinc/94/74/03/347947403.db2.gz ANSIKCDVTLBCLR-ZETCQYMHSA-N 1 0 283.357 0.028 40 0 CCABRO O=C(CC[NH2+][C@H]1CCS(=O)(=O)C1)OCC(F)(F)F ZINC000032501434 348134429 /nfs/dbraw/zinc/13/44/29/348134429.db2.gz LLAUQFHFBXKBKT-ZETCQYMHSA-N 1 0 289.275 0.259 40 0 CCABRO [NH3+]CC(=O)NCc1nc(-c2ccccc2Cl)no1 ZINC000072220470 348915771 /nfs/dbraw/zinc/91/57/71/348915771.db2.gz GQSPQEBGPDDCRV-UHFFFAOYSA-N 1 0 266.688 0.965 40 0 CCABRO Cn1cc(C[NH2+][C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)c2ccccc21 ZINC000225503501 352007408 /nfs/dbraw/zinc/00/74/08/352007408.db2.gz URZKKVXLLXYORC-NMFKLSHFSA-N 1 0 290.363 0.371 40 0 biogenic,in-vitro CCABRO CCOC[C@]1([NH3+])C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217981862 351952569 /nfs/dbraw/zinc/95/25/69/351952569.db2.gz GRLWOETWXVVROK-VXGBXAGGSA-N 1 0 255.339 0.967 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1([NH3+])CO ZINC000218463473 351958965 /nfs/dbraw/zinc/95/89/65/351958965.db2.gz GFONSLHUPCCHSF-UTUOFQBUSA-N 1 0 289.784 0.930 40 0 CCABRO O=C(NCCc1nc2cc(F)ccc2[nH]1)[C@@H]1CC[NH2+]C1 ZINC000237720319 352281006 /nfs/dbraw/zinc/28/10/06/352281006.db2.gz XGOJPZYQSLOLCC-SECBINFHSA-N 1 0 276.315 0.970 40 0 CCABRO O=C(NCc1cccnc1)[C@@H]1C[NH2+]C[C@H]2OCC[C@H]21 ZINC000306131511 354172838 /nfs/dbraw/zinc/17/28/38/354172838.db2.gz KHACBDHSXXKJBJ-YNEHKIRRSA-N 1 0 261.325 0.322 40 0 CCABRO O=C(CO[C@H]1C[NH2+][C@@H]2CCCO[C@@H]21)N1CCCC1 ZINC000306145098 354173453 /nfs/dbraw/zinc/17/34/53/354173453.db2.gz ZYAJRHPVZCVWNE-MDZLAQPJSA-N 1 0 254.330 0.145 40 0 CCABRO O=S(=O)(NC[C@H]1CC2(CC[NH2+]CC2)O1)c1ccccc1 ZINC000306145104 354173607 /nfs/dbraw/zinc/17/36/07/354173607.db2.gz ZYDVVJWRUNBJCF-GFCCVEGCSA-N 1 0 296.392 0.876 40 0 CCABRO CN1CCO[C@H](CN(CC2CC2)C(=O)Cc2ccon2)C1 ZINC000333037278 354748067 /nfs/dbraw/zinc/74/80/67/354748067.db2.gz NSHXLWKNGKQLED-AWEZNQCLSA-N 1 0 293.367 0.786 40 0 CCABRO OC[C@@H]1C[N@H+](CC2CC2)C2(CN(c3ncc(F)cn3)C2)C1 ZINC000585093805 359246136 /nfs/dbraw/zinc/24/61/36/359246136.db2.gz GTKBMRGZJMZKLD-LBPRGKRZSA-N 1 0 292.358 0.899 40 0 CCABRO C[N@@H+]1C[C@@H](CO)CC12CN(c1ncc(F)cn1)C2 ZINC000585093913 359246310 /nfs/dbraw/zinc/24/63/10/359246310.db2.gz PEJJPLFIBBFKCH-VIFPVBQESA-N 1 0 252.293 0.119 40 0 CCABRO CCOC[C@H]1C[N@H+](C)C2(CN(C(=O)c3cnn(C)c3)C2)C1 ZINC000585093776 359246811 /nfs/dbraw/zinc/24/68/11/359246811.db2.gz FLZLXCLPFDZXIA-GFCCVEGCSA-N 1 0 292.383 0.603 40 0 CCABRO COC[C@@H]1CCn2nccc2CN1C(=O)C[NH+](C)C ZINC000585096878 359247897 /nfs/dbraw/zinc/24/78/97/359247897.db2.gz DYGFBURSNDCGJE-LBPRGKRZSA-N 1 0 266.345 0.192 40 0 CCABRO CCc1nc(C)c(C[N@H+](C)C[C@@H]2COC[C@@H](O)[C@H]2O)[nH]1 ZINC000585290897 359262244 /nfs/dbraw/zinc/26/22/44/359262244.db2.gz IQEQSPHRCWWYLV-QKCSRTOESA-N 1 0 283.372 0.081 40 0 CCABRO O=C(N[C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O)C1CCOCC1 ZINC000257216378 190013646 /nfs/dbraw/zinc/01/36/46/190013646.db2.gz CUIAFYRDFXXCKV-RBSFLKMASA-N 1 0 296.411 0.907 40 0 CCABRO Cn1cccc1C(=O)N[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257227543 190015668 /nfs/dbraw/zinc/01/56/68/190015668.db2.gz FPURSYIQMQYIDC-YRGRVCCFSA-N 1 0 277.368 0.743 40 0 CCABRO O=C1CCCN1CCNc1cncc(C2CC[NH2+]CC2)n1 ZINC000257223540 190014872 /nfs/dbraw/zinc/01/48/72/190014872.db2.gz DXVRIENKAHPHCT-UHFFFAOYSA-N 1 0 289.383 0.978 40 0 CCABRO Cc1ccccc1OCCNC(=O)[C@H]1C[NH2+]CCN1C ZINC000257269846 190024253 /nfs/dbraw/zinc/02/42/53/190024253.db2.gz MRQMIEXOLLMZRP-CYBMUJFWSA-N 1 0 277.368 0.394 40 0 CCABRO C[N@@H+]1CCN(Cc2ccc(F)c(F)c2)C[C@H](C(N)=O)C1 ZINC000257270869 190024331 /nfs/dbraw/zinc/02/43/31/190024331.db2.gz MVZNQIZYPZCIPP-LLVKDONJSA-N 1 0 283.322 0.814 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H]([NH3+])[C@H]1c1ccc2c(c1)OCO2 ZINC000242437293 256699375 /nfs/dbraw/zinc/69/93/75/256699375.db2.gz BWXFFAYEROOJEF-UTUOFQBUSA-N 1 0 269.322 0.643 40 0 CCABRO CCOc1ccccc1NC(=O)CN1CC[NH2+]CC1 ZINC000023291870 388802931 /nfs/dbraw/zinc/80/29/31/388802931.db2.gz PWMVZVVWNBHTPO-UHFFFAOYSA-N 1 0 263.341 0.929 40 0 CCABRO CC(C)(C)c1nnc(NNC2=[NH+]CCCCC2)n(N)c1=O ZINC000026441931 388822885 /nfs/dbraw/zinc/82/28/85/388822885.db2.gz HXHRNBRQJOZHPL-UHFFFAOYSA-N 1 0 293.375 0.539 40 0 CCABRO C[C@H]([NH3+])C(=O)N(C)[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079391205 388994973 /nfs/dbraw/zinc/99/49/73/388994973.db2.gz STZHUWMHSRLZJC-VHSXEESVSA-N 1 0 271.361 0.801 40 0 CCABRO CC(=O)NCC1CCN(C(=O)[C@@H]([NH3+])C(C)C)CC1 ZINC000079417861 388996051 /nfs/dbraw/zinc/99/60/51/388996051.db2.gz QDDWJOZCLFZMNM-LBPRGKRZSA-N 1 0 255.362 0.344 40 0 CCABRO CC(C)(C)OC(=O)N(C1CC1)[C@@H]1CCN(C(=O)C[NH3+])C1 ZINC000079409341 388996094 /nfs/dbraw/zinc/99/60/94/388996094.db2.gz XDSBMRSBRRFXDF-LLVKDONJSA-N 1 0 283.372 0.946 40 0 CCABRO CC(=O)N(C)C1CCC(NC(=O)[C@@H]([NH3+])C(C)C)CC1 ZINC000079417918 388996959 /nfs/dbraw/zinc/99/69/59/388996959.db2.gz OBIQGWBEVSUZAO-BPCQOVAHSA-N 1 0 269.389 0.875 40 0 CCABRO Cn1cccc1C(=O)NCc1cnc2n1CC[N@@H+](C)CC2 ZINC000096197070 389049950 /nfs/dbraw/zinc/04/99/50/389049950.db2.gz IEGJFTSIQCQYTR-UHFFFAOYSA-N 1 0 287.367 0.640 40 0 CCABRO COC[C@@H]1CC2(CN1S(C)(=O)=O)CC[NH2+]CC2 ZINC000096207537 389053138 /nfs/dbraw/zinc/05/31/38/389053138.db2.gz NDBPKTKSORNJOX-JTQLQIEISA-N 1 0 262.375 0.037 40 0 CCABRO c1cncc(CN2CCOC[C@]3(C[NH2+]CCO3)C2)c1 ZINC000096229550 389054424 /nfs/dbraw/zinc/05/44/24/389054424.db2.gz BHHMCPWLCWZRBY-AWEZNQCLSA-N 1 0 263.341 0.272 40 0 CCABRO C[NH+](C)CCN1C[C@@H]2CN(C(=O)c3ccco3)C[C@@H]2C1=O ZINC000096244966 389056494 /nfs/dbraw/zinc/05/64/94/389056494.db2.gz WBZDZQMURBZRRS-NEPJUHHUSA-N 1 0 291.351 0.372 40 0 CCABRO CC[N@@H+]1CCc2cc(C(=O)NC)c(N(C)C)nc2CC1 ZINC000096260320 389058360 /nfs/dbraw/zinc/05/83/60/389058360.db2.gz XQNOQMPXOSNVBW-UHFFFAOYSA-N 1 0 276.384 0.928 40 0 CCABRO [NH3+]CCn1ccn(Cc2ccc(F)cc2)c(=O)c1=O ZINC000096517321 389063376 /nfs/dbraw/zinc/06/33/76/389063376.db2.gz SXFYGHVGBZVVOR-UHFFFAOYSA-N 1 0 263.272 0.156 40 0 CCABRO CCS(=O)(=O)[C@H](CO)[C@H]([NH3+])c1ccc(N)cc1 ZINC000096525194 389064839 /nfs/dbraw/zinc/06/48/39/389064839.db2.gz UXLMRMIQXRVDMT-GHMZBOCLSA-N 1 0 258.343 0.064 40 0 CCABRO CN(C)C(=O)[C@@H]1CCCCN1[C@@H](C[NH3+])C(F)(F)F ZINC000096529451 389065591 /nfs/dbraw/zinc/06/55/91/389065591.db2.gz RZDGNRCXYYIABA-IUCAKERBSA-N 1 0 267.295 0.819 40 0 CCABRO CN(C)c1nccc(N2CCOC[C@@]3(CCC[NH2+]C3)C2)n1 ZINC000096090317 389045187 /nfs/dbraw/zinc/04/51/87/389045187.db2.gz BFTSMVFPVZADNH-OAHLLOKOSA-N 1 0 291.399 0.749 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1([NH3+])CO ZINC000252515284 389264584 /nfs/dbraw/zinc/26/45/84/389264584.db2.gz IDXPQNKVDPHMQV-JHJVBQTASA-N 1 0 299.348 0.006 40 0 CCABRO O=C(NCC(F)F)c1cncc([C@@H]2CCC[NH2+]2)n1 ZINC000205676052 397431241 /nfs/dbraw/zinc/43/12/41/397431241.db2.gz LARRXCFQYFONLD-ZETCQYMHSA-N 1 0 256.256 0.896 40 0 CCABRO CCOC(=O)C[C@H]1C[C@@](C[NH3+])(C(=O)OCC)CO1 ZINC000005158879 170072294 /nfs/dbraw/zinc/07/22/94/170072294.db2.gz LTRDAJATASWHPT-CABZTGNLSA-N 1 0 259.302 0.237 40 0 CCABRO COc1cc(C[NH2+]C[C@@H](C)O)ccc1OCC(N)=O ZINC000005912727 170154195 /nfs/dbraw/zinc/15/41/95/170154195.db2.gz OZACRPQMOITQDZ-SECBINFHSA-N 1 0 268.313 0.030 40 0 CCABRO C[NH+](C)CCNC(=O)c1ccc2c(c1)OCCO2 ZINC000006878677 170251741 /nfs/dbraw/zinc/25/17/41/170251741.db2.gz ORKIVXGKXDDURQ-UHFFFAOYSA-N 1 0 250.298 0.749 40 0 CCABRO COCCc1nnc(NC(=O)[C@H]2CC[NH2+]C2)s1 ZINC000072356450 176375485 /nfs/dbraw/zinc/37/54/85/176375485.db2.gz WJRSEAOXJYTJQX-ZETCQYMHSA-N 1 0 256.331 0.275 40 0 CCABRO [NH3+]CC(=O)N1CCC[C@@H]1c1nccnc1-n1ccnc1 ZINC000072367520 176381678 /nfs/dbraw/zinc/38/16/78/176381678.db2.gz OLDFAQUFDCMSEL-SNVBAGLBSA-N 1 0 272.312 0.285 40 0 CCABRO C[N@@H+]1CCc2nc(NC[C@H]3CCCO3)[nH]c(=O)c2C1 ZINC000072415037 176399899 /nfs/dbraw/zinc/39/98/99/176399899.db2.gz GWOZBHPMXCUDQM-SECBINFHSA-N 1 0 264.329 0.349 40 0 CCABRO CN1CC[NH+](C[C@@H]2Cn3ccnc3CN(C)C2)CC1 ZINC000096067026 277108155 /nfs/dbraw/zinc/10/81/55/277108155.db2.gz QABOUCZZNUNQAQ-CYBMUJFWSA-N 1 0 263.389 0.192 40 0 CCABRO C[C@H]1CC(=O)N=C(SCC(=O)NCCC[NH+](C)C)N1 ZINC000006199788 278321959 /nfs/dbraw/zinc/32/19/59/278321959.db2.gz PORMYNCXQUAOJR-VIFPVBQESA-N 1 0 286.401 0.052 40 0 CCABRO CC(C)(C)OC(=O)N1CCCC[C@@H]1CNC(=O)C[NH3+] ZINC000079390791 278387011 /nfs/dbraw/zinc/38/70/11/278387011.db2.gz KOQPUAVELYEIHW-SNVBAGLBSA-N 1 0 271.361 0.851 40 0 CCABRO O=C(COC[C@H]1C[NH2+]Cc2nccn2C1)N1CCCC1 ZINC000096059131 279785371 /nfs/dbraw/zinc/78/53/71/279785371.db2.gz HWVBFWFOAQKYGY-LBPRGKRZSA-N 1 0 278.356 0.242 40 0 CCABRO CN(C)C(=O)N1CCOC[C@]2(C[C@@H](C[NH+](C)C)CO2)C1 ZINC000096051967 289218666 /nfs/dbraw/zinc/21/86/66/289218666.db2.gz KQWLFWSXISIVSO-JSGCOSHPSA-N 1 0 285.388 0.337 40 0 CCABRO Cc1n[nH]c(C)c1CCC(=O)N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000257285521 302479651 /nfs/dbraw/zinc/47/96/51/302479651.db2.gz PHOGCKXLALMWCV-OAHLLOKOSA-N 1 0 294.399 0.484 40 0 CCABRO [NH3+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cnc3ccccc32)[C@H]1O ZINC000952845019 841565525 /nfs/dbraw/zinc/56/55/25/841565525.db2.gz YXMBDTSXTSNHPA-NJMOYASZSA-N 1 0 261.281 0.021 40 0 biogenic,in-vitro CCABRO C[N@@H+]1CC[C@H]2OCC[C@@]2(C(=O)NCCc2ccccn2)C1 ZINC000096038828 185069470 /nfs/dbraw/zinc/06/94/70/185069470.db2.gz FTLJDERLILCDBP-GDBMZVCRSA-N 1 0 289.379 0.851 40 0 CCABRO O=C(NC[C@H]1OC[C@@H]2CC[NH2+]C[C@@H]21)c1ccncc1 ZINC000096056289 185077079 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ZINC000103218278 349692833 /nfs/dbraw/zinc/69/28/33/349692833.db2.gz VLUAPWWRTMJKAJ-JDVQERKKSA-N 1 0 259.302 0.343 40 0 CCABRO O=C(CO[C@H]1CO[C@@]2(CC[NH2+]C2)C1)N1CCCC1 ZINC000306142520 201845117 /nfs/dbraw/zinc/84/51/17/201845117.db2.gz XBOMFOBUKDLLGB-YPMHNXCESA-N 1 0 254.330 0.146 40 0 CCABRO CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]([NH3+])[C@@H]1O ZINC000085544035 179093447 /nfs/dbraw/zinc/09/34/47/179093447.db2.gz WHBKUBZKEBXLNL-LHEWDLALSA-N 1 0 281.308 0.160 40 0 CCABRO CC[NH2+]CCCNCc1ccc2c(c1)n(C)c(=O)n2C ZINC000013735127 348029978 /nfs/dbraw/zinc/02/99/78/348029978.db2.gz NJLMLXZZTLMAIW-UHFFFAOYSA-N 1 0 276.384 0.966 40 0 CCABRO CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1[NH3+] ZINC000054962376 348566087 /nfs/dbraw/zinc/56/60/87/348566087.db2.gz GQJOKDVZCWTBHR-LHEWDLALSA-N 1 0 281.308 0.160 40 0 CCABRO CS(=O)(=O)NC1CC2(C1)CC[N@H+](Cc1cccnc1)C2 ZINC000108528621 186221515 /nfs/dbraw/zinc/22/15/15/186221515.db2.gz VNROJZPAQXBEBS-UHFFFAOYSA-N 1 0 295.408 0.985 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1([NH3+])CO ZINC000218538010 351959892 /nfs/dbraw/zinc/95/98/92/351959892.db2.gz PPMBDLDMDCWVQA-WOPDTQHZSA-N 1 0 273.329 0.416 40 0 CCABRO C[C@@H]1[C@H]([NH3+])C(=O)N1c1cnn(C[C@H]2CCCO2)c1 ZINC000252536793 352519176 /nfs/dbraw/zinc/51/91/76/352519176.db2.gz JOLUGHJPRCCJCV-IEBDPFPHSA-N 1 0 250.302 0.125 40 0 CCABRO CC(=O)N1c2ccc(F)cc2O[C@@H]2C[C@@H]([NH3+])[C@@H](O)[C@@H]21 ZINC000257237626 352551795 /nfs/dbraw/zinc/55/17/95/352551795.db2.gz HHJFAZQCUFFIDV-HUXSOILUSA-N 1 0 266.272 0.400 40 0 CCABRO CC(=O)N1C[C@@H]2COCCN2C2(C[NH+](CCC(C)C)C2)C1 ZINC000604381937 363193709 /nfs/dbraw/zinc/19/37/09/363193709.db2.gz VXRBKPXAHMMRTA-OAHLLOKOSA-N 1 0 295.427 0.650 40 0 biogenic,in-vitro CCABRO Cn1nccc1C(=O)N1Cc2cncn2[C@H](C[NH+](C)C)C1 ZINC000306143632 354173591 /nfs/dbraw/zinc/17/35/91/354173591.db2.gz YHFGLPKKTMACBF-GFCCVEGCSA-N 1 0 288.355 0.375 40 0 CCABRO OC[C@H]1C[N@H+](CC2CC2)C2(CN(c3ncc(F)cn3)C2)C1 ZINC000585093804 359245974 /nfs/dbraw/zinc/24/59/74/359245974.db2.gz GTKBMRGZJMZKLD-GFCCVEGCSA-N 1 0 292.358 0.899 40 0 CCABRO CC[N@@H+]1CCO[C@@H]2CN(C(=O)c3ccnn3C)CC[C@@H]2C1 ZINC000585108031 359249139 /nfs/dbraw/zinc/24/91/39/359249139.db2.gz XJLDMAYSIXGIMU-TZMCWYRMSA-N 1 0 292.383 0.603 40 0 CCABRO C[NH+](C)CC(=O)N1CC[C@@](O)(COc2ccc(F)cc2)C1 ZINC000585269326 359256952 /nfs/dbraw/zinc/25/69/52/359256952.db2.gz PHDRNOBGLVOGGV-HNNXBMFYSA-N 1 0 296.342 0.730 40 0 CCABRO CNC(=O)[C@]1(C)C[N@H+](CC2(O)CCCCCC2)CCO1 ZINC000585286370 359260893 /nfs/dbraw/zinc/26/08/93/359260893.db2.gz OGJXQCLPQJWVGZ-AWEZNQCLSA-N 1 0 284.400 0.909 40 0 CCABRO CO[C@H]1CCN(C(=O)/C=C/C[NH+](C)C)CC[C@@H]1CC(N)=O ZINC000585289736 359261931 /nfs/dbraw/zinc/26/19/31/359261931.db2.gz MPOMDVHLEQBGOM-DRHCNIFCSA-N 1 0 297.399 0.233 40 0 CCABRO CC(C)[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[N@@H+]1Cc1ccccc1 ZINC000585292241 359263654 /nfs/dbraw/zinc/26/36/54/359263654.db2.gz GJBOCKOUQWFKOM-BARDWOONSA-N 1 0 265.353 0.610 40 0 CCABRO O=C(N[C@@H]1C[NH2+]C[C@@H]2CCCO[C@H]12)c1ccno1 ZINC000306140011 284126076 /nfs/dbraw/zinc/12/60/76/284126076.db2.gz UHDIGBVKMQOEFI-NGZCFLSTSA-N 1 0 251.286 0.171 40 0 CCABRO Cn1nc(C(F)(F)F)cc1C[NH2+]CCN1CCOCC1 ZINC000256049594 190002141 /nfs/dbraw/zinc/00/21/41/190002141.db2.gz AOZXOBUTEMASSI-UHFFFAOYSA-N 1 0 292.305 0.861 40 0 CCABRO FC(F)n1nccc1C[NH2+]CCN1CCOCC1 ZINC000256050714 190003079 /nfs/dbraw/zinc/00/30/79/190003079.db2.gz GFKJIXRGDQWVCU-UHFFFAOYSA-N 1 0 260.288 0.700 40 0 CCABRO CO[C@@H]1CC[C@@H](NC(=O)C2(C)CC[NH+](C)CC2)[C@H]1O ZINC000257231516 190016288 /nfs/dbraw/zinc/01/62/88/190016288.db2.gz GHBWCWWFQVJOMF-IJLUTSLNSA-N 1 0 270.373 0.373 40 0 CCABRO C[N@@H+]1CCN(Cc2cccc(F)c2F)C[C@@H](C(N)=O)C1 ZINC000257250467 190020230 /nfs/dbraw/zinc/02/02/30/190020230.db2.gz JMPUQTDTLIWNSM-NSHDSACASA-N 1 0 283.322 0.814 40 0 CCABRO CNc1nccnc1C[C@H]1CCCN(C(=O)CC[NH3+])C1 ZINC000257279912 190025590 /nfs/dbraw/zinc/02/55/90/190025590.db2.gz OIRFCXQENZAODC-LLVKDONJSA-N 1 0 277.372 0.648 40 0 CCABRO CC(=O)NC(=O)[C@@]1(CCCc2cnccn2)CCC[NH2+]1 ZINC000257292404 190027506 /nfs/dbraw/zinc/02/75/06/190027506.db2.gz QLHKSZRCJWEUTR-CQSZACIVSA-N 1 0 276.340 0.584 40 0 CCABRO Cc1cc(N)cc([C@H]2CN(C(=O)c3cccnn3)CCO2)[nH+]1 ZINC000257301548 190030678 /nfs/dbraw/zinc/03/06/78/190030678.db2.gz RYXOWCLZLCODIK-CQSZACIVSA-N 1 0 299.334 0.976 40 0 CCABRO Cc1n[nH]c(C)c1CCC(=O)N1C[C@@H](O)[C@H]([NH+](C)C)C1 ZINC000257308176 190030834 /nfs/dbraw/zinc/03/08/34/190030834.db2.gz TVSMMZBZAMMTON-CHWSQXEVSA-N 1 0 280.372 0.092 40 0 CCABRO Cc1cc(=O)[nH]c([C@@H]2CN(C3CC[NH+](C)CC3)CCO2)n1 ZINC000257321536 190033459 /nfs/dbraw/zinc/03/34/59/190033459.db2.gz WCBXWFLCDNVFKD-ZDUSSCGKSA-N 1 0 292.383 0.958 40 0 CCABRO C[C@@]1(O)CC[N@@H+](C2CCCC2)C[C@H]1n1ccc(=O)[nH]c1=O ZINC000257339333 190037180 /nfs/dbraw/zinc/03/71/80/190037180.db2.gz ZBGZECNHPUCDRD-IUODEOHRSA-N 1 0 293.367 0.889 40 0 CCABRO CCN([C@H]1CCOC2(CC[NH+](C)CC2)C1)S(C)(=O)=O ZINC000257290924 285143892 /nfs/dbraw/zinc/14/38/92/285143892.db2.gz QEVWXHPNQNDFGH-LBPRGKRZSA-N 1 0 290.429 0.911 40 0 CCABRO CC[NH+](CC)CCNCc1c[nH]c(=S)[nH]c1=O ZINC000022859025 388798926 /nfs/dbraw/zinc/79/89/26/388798926.db2.gz JOFCAXAMLFYBGB-UHFFFAOYSA-N 1 0 256.375 0.490 40 0 CCABRO COc1ccc(CCNC(=O)CN2CC[NH2+]CC2)cc1 ZINC000023292082 388803137 /nfs/dbraw/zinc/80/31/37/388803137.db2.gz KRASXDPSJMZUAN-UHFFFAOYSA-N 1 0 277.368 0.259 40 0 CCABRO CN(C[C@@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)C[NH3+] ZINC000079390811 388995468 /nfs/dbraw/zinc/99/54/68/388995468.db2.gz GEBNGRVQRWJTQL-JTQLQIEISA-N 1 0 271.361 0.661 40 0 CCABRO CC(C)(C)OC(=O)NC[C@H]1CCN(C(=O)C[NH3+])C1 ZINC000079408972 388996295 /nfs/dbraw/zinc/99/62/95/388996295.db2.gz PDSMQNLGDDGDRZ-SECBINFHSA-N 1 0 257.334 0.318 40 0 CCABRO COCC[N@@H+]1C[C@H](OCc2cccnc2)[C@H]2COC[C@H]21 ZINC000096185073 389048088 /nfs/dbraw/zinc/04/80/88/389048088.db2.gz CYGFUXAJRARCHJ-ZNMIVQPWSA-N 1 0 278.352 0.944 40 0 CCABRO O=C(C[C@]12COC[C@H]1C[N@@H+](C1CCC1)C2)N1CCOCC1 ZINC000096205978 389052778 /nfs/dbraw/zinc/05/27/78/389052778.db2.gz GHWDPOUQYXRXAU-CJNGLKHVSA-N 1 0 294.395 0.736 40 0 CCABRO CC(=O)N1CC(=O)N(c2ccsc2)C[C@]12CC[NH2+]C2 ZINC000096238235 389055463 /nfs/dbraw/zinc/05/54/63/389055463.db2.gz POGSQTDPGMDDBO-CYBMUJFWSA-N 1 0 279.365 0.675 40 0 CCABRO COC[C@@H]1CC[N@H+](C)C2(CN(C(=O)c3cn(C)cn3)C2)C1 ZINC000306123144 389089758 /nfs/dbraw/zinc/08/97/58/389089758.db2.gz AFOFSGKZMYRBMC-GFCCVEGCSA-N 1 0 292.383 0.603 40 0 CCABRO C[C@H]1CCCN1C(=O)C1=NO[C@]2(C1)CCC[NH2+]C2 ZINC000096157275 389045780 /nfs/dbraw/zinc/04/57/80/389045780.db2.gz XUDAGHOQWKRMMP-GWCFXTLKSA-N 1 0 251.330 0.896 40 0 CCABRO COC[C@H]1Cn2nccc2C[N@H+](C[C@H]2CCOC2)C1 ZINC000107210502 389095370 /nfs/dbraw/zinc/09/53/70/389095370.db2.gz OSTVAZKKONMAIS-CHWSQXEVSA-N 1 0 265.357 0.998 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(N)C[NH3+] ZINC000242437543 389202039 /nfs/dbraw/zinc/20/20/39/389202039.db2.gz CFJNUHLWRHXHON-GMTAPVOTSA-N 1 0 274.773 0.507 40 0 CCABRO O[C@H]1[C@H](CN2CCC(F)(F)C2)OC[C@@H]1[NH2+]C1CCCC1 ZINC000514288839 390466096 /nfs/dbraw/zinc/46/60/96/390466096.db2.gz GKDIKCQAMBYGMV-RWMBFGLXSA-N 1 0 290.354 0.988 40 0 biogenic,in-vitro CCABRO CC(=O)N1CC[N@H+](CCC(N)=O)[C@@H](c2ccccc2)C1 ZINC000257219004 397439486 /nfs/dbraw/zinc/43/94/86/397439486.db2.gz DFFRIMHRZVUTFF-CQSZACIVSA-N 1 0 275.352 0.767 40 0 CCABRO COCC(=O)NC[C@H]1C[C@]2(C)[C@@H](CCCC[C@@H]2O)[NH2+]1 ZINC000257304015 292180425 /nfs/dbraw/zinc/18/04/25/292180425.db2.gz SJSOHALSWBUCCA-NRWUCQMLSA-N 1 0 270.373 0.421 40 0 CCABRO CN(C)S(=O)(=O)N1CC[NH2+]C[C@@H]1c1ccccc1 ZINC000062665070 289256995 /nfs/dbraw/zinc/25/69/95/289256995.db2.gz UOPQLLMPEDGYRV-GFCCVEGCSA-N 1 0 269.370 0.439 40 0 CCABRO CC(=O)c1ccccc1OC[C@H](O)C[NH2+]C(C)(C)CO ZINC000002701412 169820966 /nfs/dbraw/zinc/82/09/66/169820966.db2.gz LNWQUNHZIPETBU-GFCCVEGCSA-N 1 0 281.352 0.989 40 0 CCABRO Cc1ccnn1CCCNC(=S)NCCC[NH+](C)C ZINC000002791649 169831510 /nfs/dbraw/zinc/83/15/10/169831510.db2.gz CZURHQSMPMMKGV-UHFFFAOYSA-N 1 0 283.445 0.997 40 0 CCABRO Cc1cccn2c(=O)cc(CN3CC[NH2+]CC3)nc12 ZINC000037389314 173172674 /nfs/dbraw/zinc/17/26/74/173172674.db2.gz DRLOKYCHQVQXBM-UHFFFAOYSA-N 1 0 258.325 0.408 40 0 CCABRO OCCc1cc(CC2([NH2+]C3CCOCC3)COC2)no1 ZINC000072321910 176369186 /nfs/dbraw/zinc/36/91/86/176369186.db2.gz OZWXUODGHUWUPY-UHFFFAOYSA-N 1 0 282.340 0.290 40 0 biogenic,in-vitro CCABRO COC(=O)[C@H]1C[C@@H]([NH3+])CN(C(=O)OC(C)(C)C)C1 ZINC000076697139 177060798 /nfs/dbraw/zinc/06/07/98/177060798.db2.gz BEOGYMDIRWHZBM-DTWKUNHWSA-N 1 0 258.318 0.744 40 0 CCABRO CN1C[C@H](C(=O)N2CC[N@@H+]3CCCC[C@@H]3C2)CC1=O ZINC000226097522 277201608 /nfs/dbraw/zinc/20/16/08/277201608.db2.gz QPKBBDICFQIPDY-VXGBXAGGSA-N 1 0 265.357 0.161 40 0 CCABRO CNc1nc(C2CC[NH2+]CC2)nc2c1CCN(C(C)=O)C2 ZINC000257310289 277304791 /nfs/dbraw/zinc/30/47/91/277304791.db2.gz UEMWCIVCCNNLLM-UHFFFAOYSA-N 1 0 289.383 0.890 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1([NH3+])CO ZINC000218492389 278117348 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ZINC000009910025 533480517 /nfs/dbraw/zinc/48/05/17/533480517.db2.gz IRAPBXYPBJPPMD-UHFFFAOYSA-N 1 0 293.367 0.032 40 0 CCABRO CCOC(=O)[C@@H]1C[NH2+]C[C@@]12COc1ccccc1C(=O)N2 ZINC000019530472 285885821 /nfs/dbraw/zinc/88/58/21/285885821.db2.gz RSMVICFNLKXYOE-XHDPSFHLSA-N 1 0 290.319 0.330 40 0 CCABRO COCC(=O)N1CC2(C1)C[C@@H](COC)CC[N@@H+]2C ZINC000306125139 292174977 /nfs/dbraw/zinc/17/49/77/292174977.db2.gz CIAGQJISVDDNBJ-NSHDSACASA-N 1 0 256.346 0.202 40 0 CCABRO COCCC(=O)N1CCC[C@@H]2[C@H]1CCCC[N@@H+]2CC(N)=O ZINC000257289911 292270991 /nfs/dbraw/zinc/27/09/91/292270991.db2.gz QASYXAIDLFXPTF-CHWSQXEVSA-N 1 0 297.399 0.354 40 0 CCABRO COCC[NH2+]Cc1cc2cc3c(cc2[nH]c1=O)OCO3 ZINC000013566560 170563615 /nfs/dbraw/zinc/56/36/15/170563615.db2.gz KGLCCYGHVWSPQE-UHFFFAOYSA-N 1 0 276.292 0.993 40 0 CCABRO [NH3+]CCCCCCNC(=S)N[C@H]1C=CS(=O)(=O)C1 ZINC000040167846 174198869 /nfs/dbraw/zinc/19/88/69/174198869.db2.gz MVFFXHYBFXSHJZ-JTQLQIEISA-N 1 0 291.442 0.280 40 0 CCABRO CN(C)C(=O)C1CC[NH+](Cc2cnn(C)c2)CC1 ZINC000071090285 176031341 /nfs/dbraw/zinc/03/13/41/176031341.db2.gz BBTQPBZMPPJIED-UHFFFAOYSA-N 1 0 250.346 0.720 40 0 CCABRO COc1ccc(CN2C(=O)CO[C@H]3C[N@@H+](C)C[C@H]32)cc1 ZINC000072321553 176368886 /nfs/dbraw/zinc/36/88/86/176368886.db2.gz LSBNYRLQDWYELB-KGLIPLIRSA-N 1 0 276.336 0.737 40 0 biogenic,in-vitro CCABRO O=C(c1cc([C@H]2CCC[NH2+]C2)n[nH]1)N1CCOCC1 ZINC000072348358 176373339 /nfs/dbraw/zinc/37/33/39/176373339.db2.gz XRFSNDPCOWWNMT-JTQLQIEISA-N 1 0 264.329 0.349 40 0 CCABRO Cc1nc(C2CCN(C(=O)C[NH3+])CC2)cc(=O)[nH]1 ZINC000072361436 176377355 /nfs/dbraw/zinc/37/73/55/176377355.db2.gz RFPRBOHYABBDRO-UHFFFAOYSA-N 1 0 250.302 0.155 40 0 CCABRO CNC(=O)[C@@H]1C[N@@H+](C(C)C)CCN1Cc1nccn1C ZINC000072368046 176382215 /nfs/dbraw/zinc/38/22/15/176382215.db2.gz JJCDULBTGPFNBC-LBPRGKRZSA-N 1 0 279.388 0.061 40 0 CCABRO Cc1nc([C@H]2C[NH2+]CCO2)cc(N2CCCOCC2)n1 ZINC000072386877 176392395 /nfs/dbraw/zinc/39/23/95/176392395.db2.gz IUODQDFUDUHELH-CYBMUJFWSA-N 1 0 278.356 0.673 40 0 CCABRO CC(=O)N(C[C@H]1CCCCN1C(=O)C[NH3+])C(C)C ZINC000079417374 276951258 /nfs/dbraw/zinc/95/12/58/276951258.db2.gz MHLHDLUIJXNEIG-GFCCVEGCSA-N 1 0 255.362 0.583 40 0 CCABRO C[NH+]1CCC(N2CCOC[C@H]2c2cc[nH]n2)CC1 ZINC000257257409 277027190 /nfs/dbraw/zinc/02/71/90/277027190.db2.gz KPLXCBLKTILIOQ-ZDUSSCGKSA-N 1 0 250.346 0.877 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)C[NH3+] ZINC000218513280 278117078 /nfs/dbraw/zinc/11/70/78/278117078.db2.gz NMRBBKOHHVRJPC-MXWKQRLJSA-N 1 0 274.773 0.507 40 0 CCABRO C[C@H]1N(c2cccnc2)C(=O)COC12CC[NH2+]CC2 ZINC000306141045 280038989 /nfs/dbraw/zinc/03/89/89/280038989.db2.gz VJVSKCGVJICLFP-LLVKDONJSA-N 1 0 261.325 0.956 40 0 CCABRO CN(C)C(=O)[C@H]1C[NH2+]C[C@]12Cc1ccccc1C(=O)N2 ZINC000019581202 289026526 /nfs/dbraw/zinc/02/65/26/289026526.db2.gz VPEOYZWGNRGOJL-IUODEOHRSA-N 1 0 273.336 0.019 40 0 CCABRO CO[C@H]1CN(C(=O)CCCC[NH3+])CC[C@@]12CCCO2 ZINC000257257553 294567861 /nfs/dbraw/zinc/56/78/61/294567861.db2.gz KQCMLTHVQJBNJA-JSGCOSHPSA-N 1 0 270.373 0.912 40 0 CCABRO Cc1ccc(CN2CC[C@H](C[NH3+])S2(=O)=O)cc1 ZINC000260755881 328063921 /nfs/dbraw/zinc/06/39/21/328063921.db2.gz CBOJDCGBHNIRPK-GFCCVEGCSA-N 1 0 254.355 0.858 40 0 CCABRO O=C(NC1CC[NH2+]CC1)c1ccc2c(c1)OCCO2 ZINC000020429592 326862748 /nfs/dbraw/zinc/86/27/48/326862748.db2.gz SMPUCGQGPQNJRE-UHFFFAOYSA-N 1 0 262.309 0.940 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H]([NH3+])[C@@H]1c1ccc(OC)cc1 ZINC000218088964 333126800 /nfs/dbraw/zinc/12/68/00/333126800.db2.gz VQAXZCGZMYPFEV-SRVKXCTJSA-N 1 0 255.339 0.923 40 0 CCABRO CC[C@H](CO)[NH2+]Cc1cnc(N2CCOCC2)nc1 ZINC000062717754 333176154 /nfs/dbraw/zinc/17/61/54/333176154.db2.gz PSFOMYGAFRKDOZ-GFCCVEGCSA-N 1 0 266.345 0.174 40 0 CCABRO CC[NH+]1CCN(CCCNc2ncnc3nc[nH]c32)CC1 ZINC000022031660 521682221 /nfs/dbraw/zinc/68/22/21/521682221.db2.gz CPCBSYAULHSQPE-UHFFFAOYSA-N 1 0 289.387 0.792 40 0 CCABRO CCC(=O)N[C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 ZINC000217348102 567167308 /nfs/dbraw/zinc/16/73/08/567167308.db2.gz WAMNHAKKTLYHNX-WDEREUQCSA-N 1 0 274.386 0.164 40 0 CCABRO COCC(=O)N1C[C@@H]2C[NH+](Cc3cccnc3)C[C@H]2C1 ZINC000096053772 185073778 /nfs/dbraw/zinc/07/37/78/185073778.db2.gz HGDKFRNXHJNHQC-KBPBESRZSA-N 1 0 275.352 0.618 40 0 CCABRO CNC(=O)[C@@H]1C[C@H]2C[N@H+](Cc3cccs3)C[C@H]2N1C ZINC000096054204 185075399 /nfs/dbraw/zinc/07/53/99/185075399.db2.gz OEIWSHHZZVEZIG-WCFLWFBJSA-N 1 0 279.409 0.999 40 0 CCABRO C[N@@H+]1CC[C@H]2C[C@@H](C(=O)NCCc3ccccn3)O[C@H]2C1 ZINC000096065503 185084349 /nfs/dbraw/zinc/08/43/49/185084349.db2.gz DFHDXXBLIOBXTG-QEJZJMRPSA-N 1 0 289.379 0.850 40 0 CCABRO Cc1nc(CN2CCO[C@H]3C[NH2+]CC[C@H]3C2=O)cs1 ZINC000096107104 185100051 /nfs/dbraw/zinc/10/00/51/185100051.db2.gz DUWVWOAPTOONBH-NEPJUHHUSA-N 1 0 281.381 0.788 40 0 CCABRO C[N@@H+]1C[C@@H]2COC[C@]2(C(=O)NCCc2cccs2)C1 ZINC000096110091 185101524 /nfs/dbraw/zinc/10/15/24/185101524.db2.gz HGERGUOUNKSFBG-BXUZGUMPSA-N 1 0 280.393 0.985 40 0 CCABRO O=C1CO[C@@]2(CN1c1ccccc1)C[NH2+]CCOC2 ZINC000096240233 349618255 /nfs/dbraw/zinc/61/82/55/349618255.db2.gz FBCGCSBEUPPEGV-CQSZACIVSA-N 1 0 262.309 0.408 40 0 CCABRO [NH3+][C@@H]1CCCN(c2cc(C3CC3)nc3ncnn32)C1 ZINC000096515962 349620199 /nfs/dbraw/zinc/62/01/99/349620199.db2.gz MCYBYSVATGVODQ-SNVBAGLBSA-N 1 0 258.329 0.929 40 0 CCABRO NC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]C3CC3)C2=O)cc1 ZINC000103712777 349703624 /nfs/dbraw/zinc/70/36/24/349703624.db2.gz GCSCRQSTFZDESK-NSHDSACASA-N 1 0 273.292 0.169 40 0 CCABRO COC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000001605459 347958148 /nfs/dbraw/zinc/95/81/48/347958148.db2.gz VCZANKJSRYTJDN-QWHCGFSZSA-N 1 0 276.336 0.639 40 0 CCABRO C[NH+](C)C1(CNC(=O)c2cccn3nnnc23)CCCC1 ZINC000019655612 348066670 /nfs/dbraw/zinc/06/66/70/348066670.db2.gz LCJSWAAXBDVTHJ-UHFFFAOYSA-N 1 0 288.355 0.729 40 0 CCABRO C[NH+](C)CCNC(=O)CC1CCN(c2cccnn2)CC1 ZINC000072356793 348921214 /nfs/dbraw/zinc/92/12/14/348921214.db2.gz URZAAXGQWRHPHO-UHFFFAOYSA-N 1 0 291.399 0.761 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(C[NH3+])CO ZINC000218024052 351953376 /nfs/dbraw/zinc/95/33/76/351953376.db2.gz ZFBNGVXDRRNQFY-FRRDWIJNSA-N 1 0 269.366 0.525 40 0 CCABRO CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C[NH3+])CO ZINC000218381190 351957620 /nfs/dbraw/zinc/95/76/20/351957620.db2.gz DDDIZISGMUMPRN-GRYCIOLGSA-N 1 0 289.784 0.788 40 0 CCABRO CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(N)C[NH3+])cc1 ZINC000218581998 351959908 /nfs/dbraw/zinc/95/99/08/351959908.db2.gz HBZQZJJTIIEXSH-BFHYXJOUSA-N 1 0 282.409 0.806 40 0 CCABRO CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2(N)C[NH3+])cc1 ZINC000218581928 351960029 /nfs/dbraw/zinc/96/00/29/351960029.db2.gz HBZQZJJTIIEXSH-MGPQQGTHSA-N 1 0 282.409 0.806 40 0 CCABRO COc1ccc(OC)c(N2CC[C@@H](C[NH3+])S2(=O)=O)c1 ZINC000222542075 351983161 /nfs/dbraw/zinc/98/31/61/351983161.db2.gz OJEFCLWFURGPSX-JTQLQIEISA-N 1 0 286.353 0.571 40 0 CCABRO [NH3+]C[C@H]1CCN(c2ccc3c(c2)OCO3)S1(=O)=O ZINC000222543650 351983195 /nfs/dbraw/zinc/98/31/95/351983195.db2.gz WRBLQOPTXAWWCM-SECBINFHSA-N 1 0 270.310 0.283 40 0 CCABRO CCCC(=O)N1CCN(c2cc(N(C)C)cn[nH+]2)CC1 ZINC000224306868 351998055 /nfs/dbraw/zinc/99/80/55/351998055.db2.gz DGAHJCYNMDJQKE-UHFFFAOYSA-N 1 0 277.372 0.991 40 0 CCABRO O=C(CO[C@@H]1CCOC2(C[NH2+]C2)C1)N1CCCC1 ZINC000247752810 352425488 /nfs/dbraw/zinc/42/54/88/352425488.db2.gz XKITVKHIKRKWNB-LLVKDONJSA-N 1 0 254.330 0.146 40 0 CCABRO Nc1cccc([C@H]2CN(C(=O)C3([NH3+])CCCC3)CCO2)n1 ZINC000257253604 352552054 /nfs/dbraw/zinc/55/20/54/352552054.db2.gz JZOUDNSXDMXNKL-GFCCVEGCSA-N 1 0 290.367 0.835 40 0 CCABRO C[NH+](C)CC(=O)N1CCc2ncnc(-c3ccncc3)c2C1 ZINC000306134722 354172590 /nfs/dbraw/zinc/17/25/90/354172590.db2.gz NWAVZIJHZIFVRW-UHFFFAOYSA-N 1 0 297.362 0.985 40 0 CCABRO CN(C)C(=O)CN1CC[C@@H]([NH+](C)C)[C@@H]1Cc1cnn(C)c1 ZINC000306133292 354172666 /nfs/dbraw/zinc/17/26/66/354172666.db2.gz MHRKHEGEFZERQK-KGLIPLIRSA-N 1 0 293.415 0.055 40 0 CCABRO CN1CC[N@H+](CC2CCCCC2)C[C@@H](C(N)=O)C1 ZINC000585178742 359255219 /nfs/dbraw/zinc/25/52/19/359255219.db2.gz KBDMDUKLJAETIG-ZDUSSCGKSA-N 1 0 253.390 0.916 40 0 CCABRO NC(=O)CC[N@@H+]1CC[C@](O)(COc2ccc(F)cc2)C1 ZINC000585269559 359256566 /nfs/dbraw/zinc/25/65/66/359256566.db2.gz YUMOTCQNOPHVEI-CQSZACIVSA-N 1 0 282.315 0.517 40 0 CCABRO CC(C)[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[N@@H+]1Cc1cccnc1 ZINC000585295175 359263463 /nfs/dbraw/zinc/26/34/63/359263463.db2.gz OLHICYCENWEEFF-RQJABVFESA-N 1 0 266.341 0.005 40 0 CCABRO CC[N@@H+]1CC[C@H](O)[C@@H](n2cnc3c2ncnc3N)CC1 ZINC000257230029 190015940 /nfs/dbraw/zinc/01/59/40/190015940.db2.gz GAMAEIKLLOWLEX-UWVGGRQHSA-N 1 0 276.344 0.426 40 0 CCABRO Cc1ccccc1S(=O)(=O)N1CC[C@](O)(C[NH+](C)C)C1 ZINC000257252433 190020920 /nfs/dbraw/zinc/02/09/20/190020920.db2.gz JUTKERMYOZRAGE-AWEZNQCLSA-N 1 0 298.408 0.682 40 0 CCABRO O=C(C[N@@H+]1CC[C@@]2(CCCO2)[C@@H](O)C1)N1CCCC1 ZINC000257240164 190018567 /nfs/dbraw/zinc/01/85/67/190018567.db2.gz HSIFVSVSFHCUPD-JSGCOSHPSA-N 1 0 268.357 0.225 40 0 CCABRO Cc1nc(C)c(CC(=O)N2CC[C@](O)(C[NH+](C)C)C2)s1 ZINC000257248473 190020155 /nfs/dbraw/zinc/02/01/55/190020155.db2.gz JDUUAPQDSCVXQH-AWEZNQCLSA-N 1 0 297.424 0.827 40 0 CCABRO CNc1nccnc1C[C@@H]1CCCN(C(=O)CC[NH3+])C1 ZINC000257279913 190025166 /nfs/dbraw/zinc/02/51/66/190025166.db2.gz OIRFCXQENZAODC-NSHDSACASA-N 1 0 277.372 0.648 40 0 CCABRO NC(=O)C[NH+]1CCC2(CO[C@@H](Cc3cnccn3)C2)CC1 ZINC000257313808 190032087 /nfs/dbraw/zinc/03/20/87/190032087.db2.gz UUFNCAUNJFPSSD-ZDUSSCGKSA-N 1 0 290.367 0.376 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H](C[NH3+])[C@H]1c1ccc2c(c1)OCO2 ZINC000252516723 256689045 /nfs/dbraw/zinc/68/90/45/256689045.db2.gz WBZVGYFMHCTZCN-GGZOMVNGSA-N 1 0 269.322 0.501 40 0 CCABRO Cc1ccc(-c2noc(CCNC(=O)C[NH3+])n2)cc1 ZINC000072220508 256707193 /nfs/dbraw/zinc/70/71/93/256707193.db2.gz MFTFRYILBLQSOA-UHFFFAOYSA-N 1 0 260.297 0.662 40 0 CCABRO CN(C)c1ncnc2c1CC[N@H+](C[C@H]1CCOC1)CC2 ZINC000096187687 256816327 /nfs/dbraw/zinc/81/63/27/256816327.db2.gz FXLWSXMMFZJKDP-GFCCVEGCSA-N 1 0 276.384 0.980 40 0 CCABRO COC(=O)c1cccc(S(=O)(=O)NCC[NH+](C)C)c1 ZINC000012141258 388778387 /nfs/dbraw/zinc/77/83/87/388778387.db2.gz JVMJQVOEZSWIQP-UHFFFAOYSA-N 1 0 286.353 0.313 40 0 CCABRO [NH3+]C[C@@H]1OC(=O)C(Br)=C1Br ZINC000035181681 388836570 /nfs/dbraw/zinc/83/65/70/388836570.db2.gz FCZPOMVBHSOQGX-REOHCLBHSA-N 1 0 270.908 0.872 40 0 CCABRO COC(=O)[C@H]1[C@H]2CCC[N@@H+]2C(C)(C)[C@@H]1C(=O)OC ZINC000054969051 388930251 /nfs/dbraw/zinc/93/02/51/388930251.db2.gz QZOLDQZLTJTYLN-UTLUCORTSA-N 1 0 255.314 0.821 40 0 CCABRO CC(C)(C)OC(=O)NC1CCN(C(=O)C[NH3+])CC1 ZINC000058040916 388935060 /nfs/dbraw/zinc/93/50/60/388935060.db2.gz JCGBFZUMEHAGBS-UHFFFAOYSA-N 1 0 257.334 0.461 40 0 CCABRO CCOC(=O)[C@H](C[NH3+])C1(N2CCOCC2)CCCC1 ZINC000072210403 388960064 /nfs/dbraw/zinc/96/00/64/388960064.db2.gz UTAFFZHWTSFPAW-LBPRGKRZSA-N 1 0 270.373 0.769 40 0 CCABRO CC(C)N(CC(=O)c1nccs1)C(=O)[C@H](C)[NH3+] ZINC000079436352 388997206 /nfs/dbraw/zinc/99/72/06/388997206.db2.gz HKIUPWDONROLIK-QMMMGPOBSA-N 1 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O=C([O-])COc1ccc(C[NH2+]CCC[NH2+]CCO)cc1 ZINC000013733265 170584015 /nfs/dbraw/zinc/58/40/15/170584015.db2.gz AXTZLOLNCDQXJN-UHFFFAOYSA-N 1 0 282.340 0.212 40 0 CCABRO O[C@H]1C[NH2+][C@H](c2nc(-c3ccc4c(c3)OCO4)no2)C1 ZINC000015675021 170674801 /nfs/dbraw/zinc/67/48/01/170674801.db2.gz JZFAKCMFNNQDIQ-BDAKNGLRSA-N 1 0 275.264 0.861 40 0 biogenic,in-vitro CCABRO O=S(=O)(c1ccccc1)N1CC[C@H]2C[NH2+]C[C@H]21 ZINC000036265718 172560805 /nfs/dbraw/zinc/56/08/05/172560805.db2.gz QLIRWHWHFVSVSL-CMPLNLGQSA-N 1 0 252.339 0.669 40 0 CCABRO C[C@H]([NH3+])C(=O)N(C)C[C@@H]1COc2ccccc2O1 ZINC000040430990 174260065 /nfs/dbraw/zinc/26/00/65/174260065.db2.gz XQIBWCZWRWKIIB-VHSXEESVSA-N 1 0 250.298 0.632 40 0 CCABRO Cn1cc(C[N@@H+]2CCC[C@@H]2CCNS(C)(=O)=O)cn1 ZINC000072367998 176382138 /nfs/dbraw/zinc/38/21/38/176382138.db2.gz FAUUTJQLKVLIPC-GFCCVEGCSA-N 1 0 286.401 0.324 40 0 CCABRO Cc1nc(NCC[S@@](C)=O)cc([C@H]2C[NH2+]CCO2)n1 ZINC000072387876 176393445 /nfs/dbraw/zinc/39/34/45/176393445.db2.gz 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ZINC000685936274 567104276 /nfs/dbraw/zinc/10/42/76/567104276.db2.gz OFDNRUYNVAFNCQ-UHFFFAOYSA-N 1 0 261.276 0.022 40 0 CCABRO [NH3+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cc(-c3ccccc3)cn2)[C@H]1O ZINC000952844910 841564624 /nfs/dbraw/zinc/56/46/24/841564624.db2.gz SDKNWPRRHQNJLL-ARILJUKYSA-N 1 0 287.319 0.535 40 0 biogenic,in-vitro CCABRO O=C(C1CC=CC1)N1CCC2(CC1)C[NH2+]CCO2 ZINC000096049028 185073175 /nfs/dbraw/zinc/07/31/75/185073175.db2.gz ODNXOHAMLPMWRF-UHFFFAOYSA-N 1 0 250.342 0.934 40 0 CCABRO c1cnc(N2CC[N@H+]3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1 ZINC000096183369 349618065 /nfs/dbraw/zinc/61/80/65/349618065.db2.gz AOQGMTLLSJHROB-QWHCGFSZSA-N 1 0 298.350 0.609 40 0 CCABRO COC[C@H]1CC2(CN1S(=O)(=O)C1CC1)CC[NH2+]CC2 ZINC000306123916 293189894 /nfs/dbraw/zinc/18/98/94/293189894.db2.gz BAKNYNKBJUEWQF-LLVKDONJSA-N 1 0 288.413 0.569 40 0 CCABRO [NH3+]CC(=O)N(Cc1ccc2c(c1)OCCO2)C1CC1 ZINC000032112384 348130368 /nfs/dbraw/zinc/13/03/68/348130368.db2.gz APHRNPUGORTMOJ-UHFFFAOYSA-N 1 0 262.309 0.908 40 0 CCABRO C[C@@H]1C[NH2+]CCN1CCN1C(=O)c2ccccc2C1=O ZINC000054373760 348555341 /nfs/dbraw/zinc/55/53/41/348555341.db2.gz MHGXWZXKBUMWCD-LLVKDONJSA-N 1 0 273.336 0.576 40 0 CCABRO C[NH+]1CCN(c2ccc(N)cc2-n2cnnc2)CC1 ZINC000070461818 348891237 /nfs/dbraw/zinc/89/12/37/348891237.db2.gz YWFJRSZACYIXHU-UHFFFAOYSA-N 1 0 258.329 0.601 40 0 CCABRO Cn1cc(CN2CC[C@@H]3[C@@H]2CC[N@@H+]3[C@H]2CCOC2)cn1 ZINC000107200026 186162468 /nfs/dbraw/zinc/16/24/68/186162468.db2.gz RGGNJOWGKBWTNM-SOUVJXGZSA-N 1 0 276.384 0.858 40 0 CCABRO CS(=O)(=O)NC1CC2(C1)CC[N@H+](Cc1ccccn1)C2 ZINC000108527606 186220424 /nfs/dbraw/zinc/22/04/24/186220424.db2.gz BXNGHNXWRGBKIW-UHFFFAOYSA-N 1 0 295.408 0.985 40 0 CCABRO CS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(C[NH3+])CO ZINC000218011963 351953646 /nfs/dbraw/zinc/95/36/46/351953646.db2.gz RYNLJPSRUVPVEG-SDDRHHMPSA-N 1 0 255.339 0.134 40 0 CCABRO CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)C[NH3+])cc1 ZINC000218540244 351960169 /nfs/dbraw/zinc/96/01/69/351960169.db2.gz URMSPROJNFYYJP-RWMBFGLXSA-N 1 0 268.382 0.416 40 0 CCABRO CS(=O)(=O)N1C[C@@H]2C[NH+](Cc3ccccn3)C[C@H]2C1 ZINC000247495098 352417897 /nfs/dbraw/zinc/41/78/97/352417897.db2.gz CTNGMLNCMFQESP-RYUDHWBXSA-N 1 0 281.381 0.405 40 0 CCABRO CN(C)C(=O)CN1C(=O)CCC12CCC([NH3+])CC2 ZINC000306139938 354172857 /nfs/dbraw/zinc/17/28/57/354172857.db2.gz UEPAUEPENONVCR-UHFFFAOYSA-N 1 0 253.346 0.337 40 0 CCABRO C[C@@H](CO)Nc1nc(NCc2ccccn2)cc(C2CC2)[nH+]1 ZINC000329067983 354252247 /nfs/dbraw/zinc/25/22/47/354252247.db2.gz YLNFCFLXJUHABA-NSHDSACASA-N 1 0 299.378 0.998 40 0 CCABRO CNC(=O)CN1CC[C@@H]2C[N@H+](CC3CC3)C[C@@H]2C1 ZINC000096081424 283321541 /nfs/dbraw/zinc/32/15/41/283321541.db2.gz ATWTVZDRJHPGCX-OLZOCXBDSA-N 1 0 251.374 0.396 40 0 CCABRO CNC(=O)C[C@@H]1C[N@H+](Cc2ccc(F)cn2)C[C@@H]1OC ZINC000585276774 359258624 /nfs/dbraw/zinc/25/86/24/359258624.db2.gz IQUFHSAJTFJGFD-MFKMUULPSA-N 1 0 281.331 0.804 40 0 CCABRO Cc1ccc(OC[C@@]2(O)CCN(C(=O)CC[NH3+])C2)cc1 ZINC000585269523 359256231 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Cc1cc(C)n(CCCC(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)n1 ZINC000257261796 190022265 /nfs/dbraw/zinc/02/22/65/190022265.db2.gz LIVWXJJWSQELNG-ZIAGYGMSSA-N 1 0 294.399 0.413 40 0 CCABRO CO[C@@H]1CCC[C@@H](N(C)C(=O)C[NH+]2CCCCC2)[C@H]1O ZINC000257278616 190025728 /nfs/dbraw/zinc/02/57/28/190025728.db2.gz OCYBUPUFUSEJAG-UMVBOHGHSA-N 1 0 284.400 0.859 40 0 CCABRO O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257289944 190027532 /nfs/dbraw/zinc/02/75/32/190027532.db2.gz QAWFOBAEEOBMTP-ZIAGYGMSSA-N 1 0 296.392 0.516 40 0 CCABRO OCCOCC[NH2+]C[C@H]1COC2(CCCCC2)O1 ZINC000255188575 285262195 /nfs/dbraw/zinc/26/21/95/285262195.db2.gz KLMBQNSEWMHXOC-LBPRGKRZSA-N 1 0 259.346 0.661 40 0 CCABRO CC(C)NC(=O)[C@H]1C[NH2+]C[C@]12Cc1ccccc1C(=O)N2 ZINC000019449879 388793884 /nfs/dbraw/zinc/79/38/84/388793884.db2.gz YJBLCPWSKJXYHV-CZUORRHYSA-N 1 0 287.363 0.455 40 0 CCABRO CC[NH+]1CCN(CC(=O)NCc2ccccc2OC)CC1 ZINC000022817164 388797209 /nfs/dbraw/zinc/79/72/09/388797209.db2.gz RMGFITIPNJKGMD-UHFFFAOYSA-N 1 0 291.395 0.949 40 0 CCABRO COc1ccc(-c2noc(CCNC(=O)C[NH3+])n2)cc1 ZINC000072220506 388960784 /nfs/dbraw/zinc/96/07/84/388960784.db2.gz BUUKKMIJRXQOSD-UHFFFAOYSA-N 1 0 276.296 0.363 40 0 CCABRO CCCNc1ncc(C[NH2+]CCN2CCOCC2)cn1 ZINC000062718464 388939557 /nfs/dbraw/zinc/93/95/57/388939557.db2.gz BCPWAARSTSJSMM-UHFFFAOYSA-N 1 0 279.388 0.720 40 0 CCABRO C[C@H]([NH3+])C(=O)N[C@@H]1CCN(C(=O)OCc2ccccc2)C1 ZINC000079393023 388995043 /nfs/dbraw/zinc/99/50/43/388995043.db2.gz HNSGUIRLLWEHCG-WCQYABFASA-N 1 0 291.351 0.861 40 0 CCABRO [NH3+]CC(=O)N[C@H]1CCN(C(=O)OCc2ccccc2)C1 ZINC000079392789 388995489 /nfs/dbraw/zinc/99/54/89/388995489.db2.gz OAPDFULMAFAUJY-LBPRGKRZSA-N 1 0 277.324 0.472 40 0 CCABRO [NH3+]CC(=O)N1CC[C@@H](CNC(=O)OCc2ccccc2)C1 ZINC000079412198 388995902 /nfs/dbraw/zinc/99/59/02/388995902.db2.gz RIQLDGCWMMBZOO-ZDUSSCGKSA-N 1 0 291.351 0.720 40 0 CCABRO COc1nccnc1CN(C(=O)[C@@H]([NH3+])C(C)C)C1CC1 ZINC000079435764 388997191 /nfs/dbraw/zinc/99/71/91/388997191.db2.gz OYNIFQNFBIECSR-LBPRGKRZSA-N 1 0 278.356 0.960 40 0 CCABRO CN(C)c1cc(NCc2cn3c(n2)C[N@@H+](C)CC3)ncn1 ZINC000096197535 389050356 /nfs/dbraw/zinc/05/03/56/389050356.db2.gz QIUPTJWFFNLINK-UHFFFAOYSA-N 1 0 287.371 0.797 40 0 CCABRO CNC(=O)C[C@H]1C[C@H]2C[N@H+](Cc3ccncc3)C[C@H]2O1 ZINC000096209935 389052925 /nfs/dbraw/zinc/05/29/25/389052925.db2.gz UYTVHKKOLRIJKM-BFHYXJOUSA-N 1 0 275.352 0.807 40 0 CCABRO COCCN1C(C)=N[C@@]2(CC[C@@H]3C[NH2+]C[C@@H]32)C1=O ZINC000096261518 389057777 /nfs/dbraw/zinc/05/77/77/389057777.db2.gz NNASXGVPQPCAFA-NTZNESFSSA-N 1 0 251.330 0.262 40 0 CCABRO CN1C(=O)[C@H](c2cccnc2)CC12CC[NH+](CCO)CC2 ZINC000096261167 389058045 /nfs/dbraw/zinc/05/80/45/389058045.db2.gz YPNHPMGLSBZHJO-AWEZNQCLSA-N 1 0 289.379 0.854 40 0 CCABRO Cc1ccc(N2CCOC[C@]3(CCC[NH2+]C3)C2)nn1 ZINC000306125662 389090386 /nfs/dbraw/zinc/09/03/86/389090386.db2.gz CXGCNMKYNQGIPQ-AWEZNQCLSA-N 1 0 262.357 0.991 40 0 CCABRO COCC[N@@H+]1CC[C@]2(C1)COCCN(c1ncccn1)C2 ZINC000096062314 389045158 /nfs/dbraw/zinc/04/51/58/389045158.db2.gz RLQJMVMEHURVHS-OAHLLOKOSA-N 1 0 292.383 0.652 40 0 CCABRO CCOC(=O)[C@]1(C[NH3+])[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O ZINC000242547705 389202178 /nfs/dbraw/zinc/20/21/78/389202178.db2.gz KTEVUIMHNZVWHN-OUCADQQQSA-N 1 0 297.376 0.705 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(N)C[NH3+] ZINC000242495764 389202186 /nfs/dbraw/zinc/20/21/86/389202186.db2.gz GPUAUKVOCDONPK-QJPTWQEYSA-N 1 0 288.800 0.897 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(N)C[NH3+] ZINC000242437544 389202282 /nfs/dbraw/zinc/20/22/82/389202282.db2.gz CFJNUHLWRHXHON-HBNTYKKESA-N 1 0 274.773 0.507 40 0 CCABRO Cc1ccccc1CNC(=O)C(=O)NCC[NH+](C)C ZINC000242911577 389203523 /nfs/dbraw/zinc/20/35/23/389203523.db2.gz GTNUILGJGDUALJ-UHFFFAOYSA-N 1 0 263.341 0.289 40 0 CCABRO C[C@@H](CNC(=O)C(=O)NCC[NH+](C)C)c1ccccc1 ZINC000408706830 389374786 /nfs/dbraw/zinc/37/47/86/389374786.db2.gz FPAXDFLIGJPOFZ-LBPRGKRZSA-N 1 0 277.368 0.584 40 0 CCABRO O=C(CN1CCCC1=O)N1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000336167201 389626414 /nfs/dbraw/zinc/62/64/14/389626414.db2.gz VIPNPOUKUBRRDW-CYBMUJFWSA-N 1 0 279.384 0.696 40 0 CCABRO COc1cc2c(cc1OC)C(=O)NC1(CC[NH2+]CC1)N2 ZINC000072221246 286257605 /nfs/dbraw/zinc/25/76/05/286257605.db2.gz WGXRPLMRKBNOID-UHFFFAOYSA-N 1 0 277.324 0.939 40 0 CCABRO COc1ccc(C[C@@H]2[NH2+]C[C@H](O)[C@@H]2OC(C)=O)cc1 ZINC000007997818 170313148 /nfs/dbraw/zinc/31/31/48/170313148.db2.gz YKJYKKNCCRKFSL-MELADBBJSA-N 1 0 265.309 0.502 40 0 CCABRO [NH3+]Cc1cccc(OCC(=O)N2CCOCC2)c1 ZINC000019816756 170881206 /nfs/dbraw/zinc/88/12/06/170881206.db2.gz OYJMPGWRHNFCPU-UHFFFAOYSA-N 1 0 250.298 0.383 40 0 CCABRO COCCC[NH2+][C@@H]1CC(=O)N(c2ccc(OC)cc2)C1=O ZINC000019929928 170930673 /nfs/dbraw/zinc/93/06/73/170930673.db2.gz YMZJUGFRYCZYCF-CYBMUJFWSA-N 1 0 292.335 0.953 40 0 CCABRO CC(C)[NH2+]C[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCC(C)CC1 ZINC000020466033 171209390 /nfs/dbraw/zinc/20/93/90/171209390.db2.gz FOWQZCDLFDKPHC-CBBWQLFWSA-N 1 0 286.416 0.206 40 0 biogenic,in-vitro CCABRO CCOC(=O)c1ccc(NC(=O)CN2CC[NH2+]CC2)cc1 ZINC000023291872 171419369 /nfs/dbraw/zinc/41/93/69/171419369.db2.gz RHPUBWQTPISOKL-UHFFFAOYSA-N 1 0 291.351 0.707 40 0 CCABRO C[NH+]1CCC(NC2(Cc3cc(CCO)on3)COC2)CC1 ZINC000072321908 176368424 /nfs/dbraw/zinc/36/84/24/176368424.db2.gz BITOPWFFRRUDIZ-UHFFFAOYSA-N 1 0 295.383 0.205 40 0 biogenic,in-vitro CCABRO CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(C)C ZINC000079670334 177533422 /nfs/dbraw/zinc/53/34/22/177533422.db2.gz MYTAFXBNPKBRNX-UONOGXRCSA-N 1 0 291.395 0.833 40 0 CCABRO CC(C)[C@H](C(=O)N[C@H]1CCN(C(N)=O)C1)[NH+]1CCCCC1 ZINC000114367161 544564940 /nfs/dbraw/zinc/56/49/40/544564940.db2.gz HTIUNIRVJRUDRV-QWHCGFSZSA-N 1 0 296.415 0.766 40 0 CCABRO O=C([C@@H]1C[C@]2(CO1)CCC[NH2+]C2)N1CCOCC1 ZINC000096224852 265335039 /nfs/dbraw/zinc/33/50/39/265335039.db2.gz GWGXUSFCMLXYGN-WCQYABFASA-N 1 0 254.330 0.004 40 0 CCABRO Fc1cnc(N2CCOC[C@@]3(CCC[NH2+]C3)C2)nc1 ZINC000096229361 265337796 /nfs/dbraw/zinc/33/77/96/265337796.db2.gz MJFCTKRHRLBALO-CYBMUJFWSA-N 1 0 266.320 0.822 40 0 CCABRO COCC[N@@H+]1CCc2ncnc(N3CCOCC3)c2CC1 ZINC000096255739 277227722 /nfs/dbraw/zinc/22/77/22/277227722.db2.gz YTAPJXUIRQUHBU-UHFFFAOYSA-N 1 0 292.383 0.360 40 0 CCABRO CNC(=O)[C@]1(C)CCC[N@@H+]1Cc1cnn(C)c1C ZINC000072355290 277254600 /nfs/dbraw/zinc/25/46/00/277254600.db2.gz SYZPDNRVDZDNHP-ZDUSSCGKSA-N 1 0 250.346 0.829 40 0 CCABRO C[NH2+]CC(=O)N1CCC[C@@]1(C)c1nc(C)cc(=O)[nH]1 ZINC000072388359 277263790 /nfs/dbraw/zinc/26/37/90/277263790.db2.gz USHCGCRCTAWPFI-ZDUSSCGKSA-N 1 0 264.329 0.548 40 0 CCABRO CS(=O)(=O)N1CC[C@@]2(c3ccccc3)CC[NH2+]C[C@@H]12 ZINC000247537162 295523401 /nfs/dbraw/zinc/52/34/01/295523401.db2.gz QVSSKRKGXGIPSJ-ZIAGYGMSSA-N 1 0 280.393 0.952 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(N)C[NH3+] ZINC000218024876 333125741 /nfs/dbraw/zinc/12/57/41/333125741.db2.gz JIXGMOXYSCHMHC-TUAOUCFPSA-N 1 0 254.355 0.243 40 0 CCABRO O=C(N[C@@H]1C[NH2+]C[C@H]1CO)OCc1ccccc1 ZINC000199784912 567049424 /nfs/dbraw/zinc/04/94/24/567049424.db2.gz SXLRAXWZYSBSDY-NWDGAFQWSA-N 1 0 250.298 0.493 40 0 CCABRO O[C@@H]1C=C2[C@@H](C[C@@H]1O)[N@@H+]1C[C@H]2c2cc3c(cc2C1)OCO3 ZINC000169488708 820922757 /nfs/dbraw/zinc/92/27/57/820922757.db2.gz JKZMYBLUKAMPKM-DGAVXFQQSA-N 1 0 287.315 0.749 40 0 biogenic,in-vitro CCABRO Cc1cnn([C@H]2[C@@H]3OC[C@@H](O3)[C@@H]([NH2+]CC(C)C)[C@@H]2O)c1 ZINC000952844618 841564906 /nfs/dbraw/zinc/56/49/06/841564906.db2.gz BZWIYTKOMQOAAD-XGFWRYKXSA-N 1 0 281.356 0.463 40 0 biogenic,in-vitro CCABRO CN(C)C(=O)N1CC[N@@H+]2C[C@H](OCC3CC3)C[C@@H]2C1 ZINC000096055003 185076174 /nfs/dbraw/zinc/07/61/74/185076174.db2.gz NWTFFHSNFADDTI-CHWSQXEVSA-N 1 0 267.373 0.853 40 0 CCABRO C[NH+](C)CCN1CCO[C@H]2CN(C(=O)c3ccoc3)C[C@H]21 ZINC000096054303 185076698 /nfs/dbraw/zinc/07/66/98/185076698.db2.gz KPXAPHVOEVYTPP-KGLIPLIRSA-N 1 0 293.367 0.366 40 0 CCABRO Cc1cc(=O)oc2cc(NC(=O)[C@@H]([NH3+])[C@H](C)O)ccc12 ZINC000098044671 349651204 /nfs/dbraw/zinc/65/12/04/349651204.db2.gz OIZVQDJSQAAKEU-SDBXPKJASA-N 1 0 276.292 0.748 40 0 CCABRO Cn1c(=O)cc(C(F)(F)F)nc1N1CCC([NH3+])CC1 ZINC000096516794 282560750 /nfs/dbraw/zinc/56/07/50/282560750.db2.gz FTQZFBKJUCMXRL-UHFFFAOYSA-N 1 0 276.262 0.727 40 0 CCABRO COc1ccc(N2C(=N)NC(=[NH2+])NC2(C)C)cc1OC ZINC000005261011 348001804 /nfs/dbraw/zinc/00/18/04/348001804.db2.gz VQRSVBFYTHVYJT-UHFFFAOYSA-N 1 0 277.328 0.889 40 0 CCABRO CCN1C[C@H](C(=O)N2CCCC[C@H]2C[NH+](C)C)CC1=O ZINC000019526930 348064641 /nfs/dbraw/zinc/06/46/41/348064641.db2.gz NCYMMHGXYRIUGH-OLZOCXBDSA-N 1 0 281.400 0.798 40 0 CCABRO CCN1C[C@H](C(=O)N2CCCC[C@@H]2C[NH+](C)C)CC1=O ZINC000019526928 348064722 /nfs/dbraw/zinc/06/47/22/348064722.db2.gz NCYMMHGXYRIUGH-CHWSQXEVSA-N 1 0 281.400 0.798 40 0 CCABRO Clc1ccccc1C[NH2+]C12CN3CN(CN(C3)C1)C2 ZINC000019326333 348060115 /nfs/dbraw/zinc/06/01/15/348060115.db2.gz VAOPWKFOVCCRMX-UHFFFAOYSA-N 1 0 278.787 0.988 40 0 CCABRO O=C1CCC[C@H]2N=C(CN3CC[NH2+]CC3)S[C@H]12 ZINC000036644196 348168248 /nfs/dbraw/zinc/16/82/48/348168248.db2.gz MIFLNDNORWSCHY-SKDRFNHKSA-N 1 0 253.371 0.527 40 0 CCABRO OC[C@@H]1CCC[N@H+](Cc2cnc(N3CCOCC3)nc2)C1 ZINC000072397849 348921816 /nfs/dbraw/zinc/92/18/16/348921816.db2.gz XUHSDOMOYSBWLI-CYBMUJFWSA-N 1 0 292.383 0.518 40 0 CCABRO COC[C@@]1(C[NH2+]Cc2c(C)noc2C)C[C@@H](O)[C@@H](O)C1 ZINC000107283929 186165780 /nfs/dbraw/zinc/16/57/80/186165780.db2.gz ZAZDYJWSRMBJPC-WDNDVIMCSA-N 1 0 284.356 0.529 40 0 biogenic,in-vitro CCABRO CC[C@H]1CN(C(=O)C(C)(C)COC)CC[N@@H+]1C[C@@H](C)O ZINC000153909621 350568323 /nfs/dbraw/zinc/56/83/23/350568323.db2.gz OFBXYFYDHXENDW-OLZOCXBDSA-N 1 0 286.416 0.963 40 0 CCABRO Cn1ncc(N2CCC[C@@H](C[NH3+])C2)c(Cl)c1=O ZINC000159219799 350672670 /nfs/dbraw/zinc/67/26/70/350672670.db2.gz POMMZGCNPILOPY-QMMMGPOBSA-N 1 0 256.737 0.609 40 0 CCABRO Cn1ncc(N2CCC(C[NH3+])CC2)c(Cl)c1=O ZINC000159215275 350672237 /nfs/dbraw/zinc/67/22/37/350672237.db2.gz YTQKQDAFNOKMMN-UHFFFAOYSA-N 1 0 256.737 0.609 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(C[NH3+])CO ZINC000218476795 351959184 /nfs/dbraw/zinc/95/91/84/351959184.db2.gz HWPMWHINFHJELO-JHJVBQTASA-N 1 0 287.356 0.664 40 0 CCABRO CNc1nc([C@H]2CCCN2C(C)=O)nc2c1C[NH2+]CC2 ZINC000257197499 352552348 /nfs/dbraw/zinc/55/23/48/352552348.db2.gz BHPSOJABWXJVEJ-GFCCVEGCSA-N 1 0 275.356 0.847 40 0 CCABRO O=C(c1ccccc1)N1C[C@@H]2COCCN2C2(C[NH2+]C2)C1 ZINC000604381638 363191810 /nfs/dbraw/zinc/19/18/10/363191810.db2.gz IQTDCZFBIUHJCF-CQSZACIVSA-N 1 0 287.363 0.185 40 0 biogenic,in-vitro CCABRO CN(C)C(=O)N1CC2(CC[NH2+]CC2)[C@]2(CCN(C)C2=O)C1 ZINC000306129455 354172710 /nfs/dbraw/zinc/17/27/10/354172710.db2.gz IDTNUTOGYTVFLS-OAHLLOKOSA-N 1 0 294.399 0.202 40 0 CCABRO O=C(NCC[C@@H]1C[NH2+]Cc2ccnn21)c1cnccn1 ZINC000306142234 354173043 /nfs/dbraw/zinc/17/30/43/354173043.db2.gz WUESIMHIVZIJSP-SNVBAGLBSA-N 1 0 272.312 0.138 40 0 CCABRO Cc1cccc(N2C[C@@]3(C[NH2+]CCOC3)OCC2=O)c1 ZINC000306139829 354173051 /nfs/dbraw/zinc/17/30/51/354173051.db2.gz UBTXMRQKGFOJEN-OAHLLOKOSA-N 1 0 276.336 0.717 40 0 CCABRO CN(CCO)C(=O)c1cccc(C2CC[NH2+]CC2)n1 ZINC000585177455 359254901 /nfs/dbraw/zinc/25/49/01/359254901.db2.gz YWSHIXPPFBWFQO-UHFFFAOYSA-N 1 0 263.341 0.613 40 0 CCABRO Cc1cc(-c2nccn2C)nc([C@H]2CC[N@H+](CCO)C2)n1 ZINC000585178882 359255207 /nfs/dbraw/zinc/25/52/07/359255207.db2.gz XSPFXDJKWOIWIL-LBPRGKRZSA-N 1 0 287.367 0.967 40 0 CCABRO COC[C@@]1(CC(=O)N(C)C)CCC[N@@H+]1Cc1cc[nH]n1 ZINC000585275546 359257072 /nfs/dbraw/zinc/25/70/72/359257072.db2.gz GETDSSJBOOCZDN-AWEZNQCLSA-N 1 0 280.372 0.869 40 0 CCABRO CO[C@@H]1CC[N@H+](CC(=O)NC2CCCC2)C[C@H]1CC(N)=O ZINC000585277340 359259911 /nfs/dbraw/zinc/25/99/11/359259911.db2.gz SJHWMKQFHKPNOI-DGCLKSJQSA-N 1 0 297.399 0.258 40 0 CCABRO CNC(=O)c1cnn2c1nccc2C1CC[NH2+]CC1 ZINC000257303276 283492909 /nfs/dbraw/zinc/49/29/09/283492909.db2.gz SGNBQKNWDGNOQD-UHFFFAOYSA-N 1 0 259.313 0.556 40 0 CCABRO CCOc1ncccc1C(=O)N1C[C@@H](O)[C@H]([NH+](C)C)C1 ZINC000257207723 190012385 /nfs/dbraw/zinc/01/23/85/190012385.db2.gz BIYIASYWSAMBLY-VXGBXAGGSA-N 1 0 279.340 0.227 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)CCc2cccnc2)C1 ZINC000257277083 190025244 /nfs/dbraw/zinc/02/52/44/190025244.db2.gz NWIXZERWECMEHX-HNNXBMFYSA-N 1 0 277.368 0.539 40 0 CCABRO C[NH+](C)[C@H]1CCN(C(=O)c2cscn2)CC[C@@H]1O ZINC000257281148 190026294 /nfs/dbraw/zinc/02/62/94/190026294.db2.gz ONWAEAOLLMEDMH-QWRGUYRKSA-N 1 0 269.370 0.670 40 0 CCABRO C[N@@H+]1CCN(Cc2ccccc2F)C[C@H](C(N)=O)C1 ZINC000257287401 190027005 /nfs/dbraw/zinc/02/70/05/190027005.db2.gz PPUSPPBHUYZNIC-GFCCVEGCSA-N 1 0 265.332 0.675 40 0 CCABRO C[NH+](C)CC(=O)NCc1ccnc([C@H]2CCCOC2)n1 ZINC000257287266 190027016 /nfs/dbraw/zinc/02/70/16/190027016.db2.gz PPERLRJHRLQCEA-NSHDSACASA-N 1 0 278.356 0.548 40 0 CCABRO COc1cc(OC)cc(C(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)c1 ZINC000257276101 190024768 /nfs/dbraw/zinc/02/47/68/190024768.db2.gz NSJQHEXTBHIPSS-ZIAGYGMSSA-N 1 0 294.351 0.451 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)Cc2ccncc2)C1 ZINC000257292386 190027749 /nfs/dbraw/zinc/02/77/49/190027749.db2.gz QLFUXMZUJHYWJD-AWEZNQCLSA-N 1 0 263.341 0.149 40 0 CCABRO CO[C@@H]1CCC[C@@H](N(C)C(=O)C2CC[NH2+]CC2)[C@H]1O ZINC000257298565 190028909 /nfs/dbraw/zinc/02/89/09/190028909.db2.gz RMGWQNLWWQGVHI-JHJVBQTASA-N 1 0 270.373 0.373 40 0 CCABRO Cc1nc(C)c(C(=O)N2CC[C@@](O)(C[NH+](C)C)C2)s1 ZINC000257298929 190029286 /nfs/dbraw/zinc/02/92/86/190029286.db2.gz RNXSYMNSSWZBTF-CYBMUJFWSA-N 1 0 283.397 0.899 40 0 CCABRO [NH3+][C@H]1Cc2ccc(S(=O)(=O)N3CCOCC3)cc2C1 ZINC000257301291 190030272 /nfs/dbraw/zinc/03/02/72/190030272.db2.gz RXUOCDCSEGYONB-LBPRGKRZSA-N 1 0 282.365 0.133 40 0 CCABRO Nc1nccnc1[C@@H]1CN(C(=O)C[NH+]2CCCC2)CCO1 ZINC000257331152 190035586 /nfs/dbraw/zinc/03/55/86/190035586.db2.gz XRPOMYZLZXGFBM-NSHDSACASA-N 1 0 291.355 0.055 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(C[NH3+])CO ZINC000242592199 256697908 /nfs/dbraw/zinc/69/79/08/256697908.db2.gz OMANGMOCHFDKMK-MJBXVCDLSA-N 1 0 299.392 0.533 40 0 CCABRO COC(=O)[C@H]1CCCN1C(=O)[C@@H]1CCCCC[NH2+]1 ZINC000080995973 256702012 /nfs/dbraw/zinc/70/20/12/256702012.db2.gz RSLDTRICNBVPJW-WDEREUQCSA-N 1 0 254.330 0.683 40 0 CCABRO O=C(N1CCOCC1)N1CCC[C@]2(CCC[NH2+]C2)C1 ZINC000096268817 256793099 /nfs/dbraw/zinc/79/30/99/256793099.db2.gz ZNASDDWBYCYTGE-AWEZNQCLSA-N 1 0 267.373 0.904 40 0 CCABRO C[C@@H]([NH2+]CCN1CCOCC1)C(=O)Nc1ccccc1 ZINC000020300050 388795721 /nfs/dbraw/zinc/79/57/21/388795721.db2.gz SVDIBBCVTMRAIC-CYBMUJFWSA-N 1 0 277.368 0.935 40 0 CCABRO Cc1cnc(C[C@@H]2COCCN(C(=O)C3C[NH2+]C3)C2)cn1 ZINC000072388206 388961850 /nfs/dbraw/zinc/96/18/50/388961850.db2.gz STVLTOYYXKXWIL-LBPRGKRZSA-N 1 0 290.367 0.022 40 0 CCABRO Oc1ccc(-c2nnc(CN3CC[NH2+]CC3)[nH]2)cc1 ZINC000064875481 388942579 /nfs/dbraw/zinc/94/25/79/388942579.db2.gz KGNGNJFNLCVALM-UHFFFAOYSA-N 1 0 259.313 0.583 40 0 CCABRO CC(=O)N(C(C)C)[C@H]1CCCN(C(=O)[C@H](C)[NH3+])C1 ZINC000079417701 388995886 /nfs/dbraw/zinc/99/58/86/388995886.db2.gz QYWOHGLVGQKNIC-JQWIXIFHSA-N 1 0 255.362 0.582 40 0 CCABRO COc1nccnc1CN(C)C(=O)[C@@H]([NH3+])C(C)C ZINC000079435760 388996938 /nfs/dbraw/zinc/99/69/38/388996938.db2.gz BIMXJJLPGPOHMP-JTQLQIEISA-N 1 0 252.318 0.427 40 0 CCABRO O=S(=O)(c1ccccc1)N1C[C@H]2C[NH2+]C[C@@H]2C1 ZINC000090321903 389020579 /nfs/dbraw/zinc/02/05/79/389020579.db2.gz KAPFIAXPSKUPKE-GHMZBOCLSA-N 1 0 252.339 0.527 40 0 CCABRO c1ccc(NC[C@@H]2CO[C@@]3(C2)C[NH2+]CCOC3)nc1 ZINC000096240670 389055641 /nfs/dbraw/zinc/05/56/41/389055641.db2.gz ITBFLGIOFHPMNO-OCCSQVGLSA-N 1 0 263.341 0.889 40 0 CCABRO OCC[N@@H+]1CCO[C@@H]2[C@@H](COc3ncccn3)CC[C@@H]21 ZINC000096250111 389056923 /nfs/dbraw/zinc/05/69/23/389056923.db2.gz IFKVWHPOBKNRLY-FRRDWIJNSA-N 1 0 279.340 0.327 40 0 CCABRO O=c1[nH]c2ccc(F)cc2c(=O)n1[C@@H]1CCC[NH2+]C1 ZINC000096516040 389062714 /nfs/dbraw/zinc/06/27/14/389062714.db2.gz YFBQPGMLAAXYAF-SECBINFHSA-N 1 0 263.272 0.753 40 0 CCABRO Cn1c2ccsc2c(=O)n([C@H]2CCC[NH2+]C2)c1=O ZINC000096516024 389062738 /nfs/dbraw/zinc/06/27/38/389062738.db2.gz WBUBVNHSLTXJCW-QMMMGPOBSA-N 1 0 265.338 0.686 40 0 CCABRO CCS(=O)(=O)[C@H](CO)[C@@H]([NH3+])c1ccc(N)cc1 ZINC000096525199 389064694 /nfs/dbraw/zinc/06/46/94/389064694.db2.gz UXLMRMIQXRVDMT-MNOVXSKESA-N 1 0 258.343 0.064 40 0 CCABRO CCS(=O)(=O)[C@H](CO)[C@H]([NH3+])c1cccc(N)c1 ZINC000096525211 389064930 /nfs/dbraw/zinc/06/49/30/389064930.db2.gz RNJQZRWJFYCAGV-GHMZBOCLSA-N 1 0 258.343 0.064 40 0 CCABRO [NH3+][C@@H]1CCN(c2nccn(Cc3ccccc3F)c2=O)C1 ZINC000096530605 389065233 /nfs/dbraw/zinc/06/52/33/389065233.db2.gz IPZBUGAHGRGZAQ-GFCCVEGCSA-N 1 0 288.326 0.968 40 0 CCABRO CN(C)C(=O)CCC(=O)N1CC[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000096058561 389045427 /nfs/dbraw/zinc/04/54/27/389045427.db2.gz ZPDGTOIPNBOOMR-MNOVXSKESA-N 1 0 253.346 0.208 40 0 CCABRO Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2([NH3+])CO)cc1 ZINC000218387483 389136808 /nfs/dbraw/zinc/13/68/08/389136808.db2.gz VPGRLJSUJARDSN-IJLUTSLNSA-N 1 0 255.339 0.195 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(N)C[NH3+] ZINC000242574970 389202290 /nfs/dbraw/zinc/20/22/90/389202290.db2.gz NMRBBKOHHVRJPC-HBNTYKKESA-N 1 0 274.773 0.507 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(N)C[NH3+] ZINC000242723058 389202702 /nfs/dbraw/zinc/20/27/02/389202702.db2.gz YCKXHOVRZDNTML-JHJVBQTASA-N 1 0 284.381 0.252 40 0 CCABRO O=C(C[NH+]1CCCC1)NCCNC(=O)c1ccccc1 ZINC000005772749 170139144 /nfs/dbraw/zinc/13/91/44/170139144.db2.gz RWIVXPHUNIRNKV-UHFFFAOYSA-N 1 0 275.352 0.628 40 0 CCABRO COC(=O)[C@@H](C[NH3+])NC(=O)OCc1ccccc1 ZINC000006792722 170244401 /nfs/dbraw/zinc/24/44/01/170244401.db2.gz GPGOWAJADCIVNB-SNVBAGLBSA-N 1 0 252.270 0.413 40 0 CCABRO [NH3+]CC1CCN(S(=O)(=O)c2cccnc2)CC1 ZINC000036296638 172590311 /nfs/dbraw/zinc/59/03/11/172590311.db2.gz WZSZDGDPNCYRSN-UHFFFAOYSA-N 1 0 255.343 0.441 40 0 CCABRO COCC[NH+]1CCN(Cc2cn(C)nc2C)CC1 ZINC000072397785 176395760 /nfs/dbraw/zinc/39/57/60/176395760.db2.gz SMIQFLWHWRJNCA-UHFFFAOYSA-N 1 0 252.362 0.493 40 0 CCABRO CC(C)[NH2+][C@@H]1CO[C@H](CNC(=O)Nc2ccccc2)[C@H]1O ZINC000077265079 177246389 /nfs/dbraw/zinc/24/63/89/177246389.db2.gz FQMZDWWFXOWMLA-MCIONIFRSA-N 1 0 293.367 0.934 40 0 biogenic,in-vitro CCABRO c1cc(CN2CCOC[C@]3(C[NH2+]CCO3)C2)ccn1 ZINC000096229558 265337449 /nfs/dbraw/zinc/33/74/49/265337449.db2.gz ZLVTYCBWJVBOED-AWEZNQCLSA-N 1 0 263.341 0.272 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C[NH3+])CO ZINC000218475440 276392598 /nfs/dbraw/zinc/39/25/98/276392598.db2.gz VEZNRSUETMFNOP-JHJVBQTASA-N 1 0 287.356 0.664 40 0 CCABRO CNC(=O)[C@H]1CN(C(C)=O)CC[N@H+](CCC(F)(F)F)C1 ZINC000257276212 277009804 /nfs/dbraw/zinc/00/98/04/277009804.db2.gz NSUZJJZFCZGRLX-SNVBAGLBSA-N 1 0 295.305 0.465 40 0 CCABRO CC(=O)NC[C@H]1CCCCN1C(=O)[C@@H]([NH3+])C(C)C ZINC000079417844 277036316 /nfs/dbraw/zinc/03/63/16/277036316.db2.gz OOJCXGQNIIGTQH-NEPJUHHUSA-N 1 0 255.362 0.487 40 0 CCABRO CC(=O)N(C1CC1)[C@@H]1CCCN(C(=O)[C@@H]([NH3+])C(C)C)C1 ZINC000079418098 277968807 /nfs/dbraw/zinc/96/88/07/277968807.db2.gz JJWLSECXRKHCBY-KGLIPLIRSA-N 1 0 281.400 0.972 40 0 CCABRO CN(C)C(=O)[C@H]1C[C@@H]2CC[N@@H+](C3CCOCC3)C[C@@H]2O1 ZINC000096043170 185070310 /nfs/dbraw/zinc/07/03/10/185070310.db2.gz CCVFZCKHCKMXEM-YUTCNCBUSA-N 1 0 282.384 0.733 40 0 CCABRO Cc1noc(C)c1CN1C[C@@]2(CC[N@H+](CCO)C2)CC1=O ZINC000096077969 185090010 /nfs/dbraw/zinc/09/00/10/185090010.db2.gz XUSRUVNHZHJHCE-HNNXBMFYSA-N 1 0 293.367 0.708 40 0 CCABRO Cc1nc(CN2CCO[C@H]3C[N@@H+](C)C[C@H]32)cs1 ZINC000096094263 185096080 /nfs/dbraw/zinc/09/60/80/185096080.db2.gz KSFSMBDRNQLHJZ-NEPJUHHUSA-N 1 0 253.371 0.966 40 0 CCABRO COCC(=O)NC[C@]12COC[C@H]1C[N@H+](Cc1ccoc1)C2 ZINC000096108391 185099392 /nfs/dbraw/zinc/09/93/92/185099392.db2.gz RJQUZOLNMYEWRW-HIFRSBDPSA-N 1 0 294.351 0.491 40 0 CCABRO O=c1c(N2CC[NH2+]CC2)nccn1-c1ccccc1F ZINC000096530484 136521114 /nfs/dbraw/zinc/52/11/14/136521114.db2.gz JQFVORUCSKCMCP-UHFFFAOYSA-N 1 0 274.299 0.781 40 0 CCABRO C=Cc1cc[n+](CCn2cc(C)c(=O)[nH]c2=O)cc1 ZINC000001762432 347962463 /nfs/dbraw/zinc/96/24/63/347962463.db2.gz PPDZRKSYRNGAAX-UHFFFAOYSA-O 1 0 258.301 0.476 40 0 CCABRO COc1ccc(C[C@H]2[NH2+]C[C@@H](O)[C@@H]2OC(C)=O)cc1 ZINC000003871567 347986651 /nfs/dbraw/zinc/98/66/51/347986651.db2.gz YKJYKKNCCRKFSL-MGPQQGTHSA-N 1 0 265.309 0.502 40 0 CCABRO CN(C)CC[NH2+][C@@H]1CCN(Cc2cccc(F)c2)C[C@H]1O ZINC000019582953 348065549 /nfs/dbraw/zinc/06/55/49/348065549.db2.gz ZIWPGYIMJTUBIP-HZPDHXFCSA-N 1 0 295.402 0.912 40 0 CCABRO CN(CC[NH+]1CCCCC1)C(=O)c1nc2ncccn2n1 ZINC000019657184 348066644 /nfs/dbraw/zinc/06/66/44/348066644.db2.gz FFQNAWDFNVXYLP-UHFFFAOYSA-N 1 0 288.355 0.682 40 0 CCABRO CCCc1c(COC)nc(N2CC[NH+](C)CC2)[nH]c1=O ZINC000022448476 348082238 /nfs/dbraw/zinc/08/22/38/348082238.db2.gz ABMWADGADUDXRL-UHFFFAOYSA-N 1 0 280.372 0.621 40 0 CCABRO CCNC(=O)N1CC[C@@H](NC(=O)C[N@H+](C)C(C)C)C1 ZINC000155205753 350612913 /nfs/dbraw/zinc/61/29/13/350612913.db2.gz YGMFQRBERHDUFZ-LLVKDONJSA-N 1 0 270.377 0.247 40 0 CCABRO OC[C@H]1C[C@@H]([NH2+]Cc2ccc(F)cc2)[C@H](O)[C@@H]1O ZINC000225503177 352007424 /nfs/dbraw/zinc/00/74/24/352007424.db2.gz YCPANCLZZXSCOE-JHEVNIALSA-N 1 0 255.289 0.018 40 0 biogenic,in-vitro CCABRO CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(C[NH3+])CO ZINC000218476869 351958847 /nfs/dbraw/zinc/95/88/47/351958847.db2.gz HWPMWHINFHJELO-FRRDWIJNSA-N 1 0 287.356 0.664 40 0 CCABRO CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2([NH3+])CO)cc1 ZINC000218495090 351958988 /nfs/dbraw/zinc/95/89/88/351958988.db2.gz DFKMVCJFEHZUEU-HZSPNIEDSA-N 1 0 283.393 0.839 40 0 CCABRO O=C1c2ccccc2C(=O)N1CCc1noc(C2C[NH2+]C2)n1 ZINC000218701331 351960769 /nfs/dbraw/zinc/96/07/69/351960769.db2.gz NZZKGDATVYVUOE-UHFFFAOYSA-N 1 0 298.302 0.595 40 0 CCABRO CC1(C)O[C@@H]2CO[C@]3(C[NH3+])OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000245240952 352317045 /nfs/dbraw/zinc/31/70/45/352317045.db2.gz VLUAPWWRTMJKAJ-JXVAYASWSA-N 1 0 259.302 0.343 40 0 CCABRO C[N@H+]1Cc2cncn2[C@@H](C(=O)NCc2ccco2)C1 ZINC000248131432 352433066 /nfs/dbraw/zinc/43/30/66/352433066.db2.gz NFKWLRCVDCCETP-GFCCVEGCSA-N 1 0 260.297 0.779 40 0 CCABRO CS(=O)(=O)NC[C@H]1CO[C@@H]2C[N@@H+](C3CCCC3)C[C@H]12 ZINC000306143505 354173535 /nfs/dbraw/zinc/17/35/35/354173535.db2.gz YEGPPASQUJVWQJ-CYZMBNFOSA-N 1 0 288.413 0.425 40 0 CCABRO CC(C)Nc1cc(C2CC2)[nH+]c(N[C@H](C)CO)n1 ZINC000328998680 202147651 /nfs/dbraw/zinc/14/76/51/202147651.db2.gz JULAEPOSSXVGDI-SECBINFHSA-N 1 0 250.346 0.811 40 0 CCABRO C[N@@H+]1C[C@@H](CO)CC12CN(C(=O)C1=CCCC1)C2 ZINC000585094003 359245916 /nfs/dbraw/zinc/24/59/16/359245916.db2.gz XUAFHUYQQJTWFR-NSHDSACASA-N 1 0 250.342 0.622 40 0 CCABRO Cc1cc(CN2CC3(C2)C[C@@H](CO)C[N@H+]3C)no1 ZINC000585093806 359246228 /nfs/dbraw/zinc/24/62/28/359246228.db2.gz GWLYICHMCIFLNJ-LLVKDONJSA-N 1 0 251.330 0.481 40 0 CCABRO CCOC[C@H]1C[N@H+](C)C2(CN(C(=O)c3cnccn3)C2)C1 ZINC000585093930 359246674 /nfs/dbraw/zinc/24/66/74/359246674.db2.gz QBIVEERREPWZKT-GFCCVEGCSA-N 1 0 290.367 0.659 40 0 CCABRO [NH3+]CC(=O)N1CCO[C@](CO)(Cc2ccc(Cl)cc2)C1 ZINC000585269577 359256669 /nfs/dbraw/zinc/25/66/69/359256669.db2.gz ZSVGUCPWHUTWFX-CQSZACIVSA-N 1 0 298.770 0.431 40 0 CCABRO CNC(=O)[C@@]1(C)C[N@H+](CC2(O)CCCC2)CCO1 ZINC000585287411 359260576 /nfs/dbraw/zinc/26/05/76/359260576.db2.gz WBNFOERHVKMVML-GFCCVEGCSA-N 1 0 256.346 0.128 40 0 CCABRO C[N@H+](CC1(O)CCOCC1)[C@]1(C)CCS(=O)(=O)C1 ZINC000585284454 359260950 /nfs/dbraw/zinc/26/09/50/359260950.db2.gz SLFVXVFQSOMPNA-LLVKDONJSA-N 1 0 277.386 0.037 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H]([NH3+])[C@@H]1c1ccc2c(c1)OCO2 ZINC000218149835 189713609 /nfs/dbraw/zinc/71/36/09/189713609.db2.gz BWXFFAYEROOJEF-SRVKXCTJSA-N 1 0 269.322 0.643 40 0 CCABRO CC(C)Cn1nccc1C[NH2+]CCN1CCOCC1 ZINC000256049976 190003348 /nfs/dbraw/zinc/00/33/48/190003348.db2.gz CCZSGGUSMDWFPX-UHFFFAOYSA-N 1 0 266.389 0.961 40 0 CCABRO O=C(C1CC[NH2+]CC1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 ZINC000257235990 190017194 /nfs/dbraw/zinc/01/71/94/190017194.db2.gz HAJYUWSZQIYNOJ-HUUCEWRRSA-N 1 0 290.363 0.637 40 0 CCABRO CC(C)(C)C[N@@H+]1C[C@@H](O)[C@H](NC(=O)c2cnccn2)C1 ZINC000257233912 190017215 /nfs/dbraw/zinc/01/72/15/190017215.db2.gz GRIFXFSSFVWIAT-VXGBXAGGSA-N 1 0 278.356 0.298 40 0 CCABRO CC(=O)N1CCO[C@@](C)(C(=O)NCC[NH+]2CCCCC2)C1 ZINC000257222877 190014382 /nfs/dbraw/zinc/01/43/82/190014382.db2.gz DUYPGFMVVCWWES-OAHLLOKOSA-N 1 0 297.399 0.226 40 0 CCABRO [NH3+]CCc1nc(NC2CC2)ncc1C(=O)N1CCCC1 ZINC000257239458 190017619 /nfs/dbraw/zinc/01/76/19/190017619.db2.gz HPICQPVHLDRTRJ-UHFFFAOYSA-N 1 0 275.356 0.788 40 0 CCABRO C[NH+](C)C[C@]1(O)CCCN(C(=O)c2cncc(O)c2)CC1 ZINC000257237823 190017824 /nfs/dbraw/zinc/01/78/24/190017824.db2.gz HIIHRMPOWVYITL-HNNXBMFYSA-N 1 0 293.367 0.706 40 0 CCABRO CCCc1cc(C(=O)N2CC[C@](O)(C[NH+](C)C)C2)no1 ZINC000257266700 190023369 /nfs/dbraw/zinc/02/33/69/190023369.db2.gz MECNDHHUSORXIC-AWEZNQCLSA-N 1 0 281.356 0.766 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)CCc2cc(Cl)no2)C[C@H]1O ZINC000257284250 190026120 /nfs/dbraw/zinc/02/61/20/190026120.db2.gz PBWZLELEWQBGTE-NXEZZACHSA-N 1 0 287.747 0.394 40 0 CCABRO O=C(N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O)C1CC[NH2+]CC1 ZINC000257296394 190028640 /nfs/dbraw/zinc/02/86/40/190028640.db2.gz RCPMYZMWRGOPJI-MGPQQGTHSA-N 1 0 292.383 0.453 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(C[NH3+])CO ZINC000252515209 256690126 /nfs/dbraw/zinc/69/01/26/256690126.db2.gz HWPMWHINFHJELO-UPJWGTAASA-N 1 0 287.356 0.664 40 0 CCABRO O=C(CN1CC[NH2+]CC1)NCCc1ccc(Cl)cc1 ZINC000023292085 388802630 /nfs/dbraw/zinc/80/26/30/388802630.db2.gz OAKIWSDVQBTQRY-UHFFFAOYSA-N 1 0 281.787 0.904 40 0 CCABRO C[NH+](C)CCNC(=O)[C@@H]1CCCN(c2cccnn2)C1 ZINC000072381157 388961795 /nfs/dbraw/zinc/96/17/95/388961795.db2.gz ORRCQQAIGGNACT-GFCCVEGCSA-N 1 0 277.372 0.371 40 0 CCABRO CC(C)[C@H]([NH3+])C(=O)N(CC(=O)c1cnccn1)C(C)C ZINC000079435859 388997063 /nfs/dbraw/zinc/99/70/63/388997063.db2.gz UEVNSTJAZBECJN-ZDUSSCGKSA-N 1 0 278.356 0.880 40 0 CCABRO O=C(NCc1ccccc1F)C1=NO[C@@]2(CC[NH2+]C2)C1 ZINC000096157283 389046145 /nfs/dbraw/zinc/04/61/45/389046145.db2.gz FSZKOYSBBTZRFF-AWEZNQCLSA-N 1 0 277.299 0.950 40 0 CCABRO O=C(NCC1CCC1)C1=NO[C@]2(C1)CCC[NH2+]C2 ZINC000096157263 389046266 /nfs/dbraw/zinc/04/62/66/389046266.db2.gz HMKZRYGBZUKKAY-ZDUSSCGKSA-N 1 0 251.330 0.801 40 0 CCABRO Cc1nnn2c1CO[C@H](C[NH2+]Cc1nccs1)C2 ZINC000096199146 389050348 /nfs/dbraw/zinc/05/03/48/389050348.db2.gz PFKAKLILTOIEJG-SECBINFHSA-N 1 0 265.342 0.732 40 0 CCABRO CC[N@@H+]1C[C@H]2[C@@H](C1)N(C(=O)c1ncccn1)CC[C@@H]2OC ZINC000096209654 389052857 /nfs/dbraw/zinc/05/28/57/389052857.db2.gz GLFOGCAKHXTPFW-XQQFMLRXSA-N 1 0 290.367 0.658 40 0 CCABRO O=C(NCC(F)(F)F)C1=NO[C@@]2(CC[NH2+]C2)C1 ZINC000096268895 389057784 /nfs/dbraw/zinc/05/77/84/389057784.db2.gz APEKRUYAMDVFBT-QMMMGPOBSA-N 1 0 251.208 0.173 40 0 CCABRO CCO[C@H]1CO[C@@]2(CCN(C(=O)C[NH+](C)C)C2)C1 ZINC000096107694 389044444 /nfs/dbraw/zinc/04/44/44/389044444.db2.gz XTQWBCCKGOHMFJ-YPMHNXCESA-N 1 0 256.346 0.345 40 0 CCABRO CNC(=S)Nc1ccc(N2CC[NH+](C)CC2)nc1 ZINC000055031946 134926119 /nfs/dbraw/zinc/92/61/19/134926119.db2.gz CKDRKMHSOHMTSA-UHFFFAOYSA-N 1 0 265.386 0.750 40 0 CCABRO Cc1ccc([C@H]2C[C@@H](O)[C@@H](O)[C@@H]2[NH2+]CC(C)(C)O)cc1 ZINC000072321699 292276999 /nfs/dbraw/zinc/27/69/99/292276999.db2.gz TWXKEUFMADXMJH-KBUPBQIOSA-N 1 0 279.380 0.933 40 0 biogenic,in-vitro CCABRO COc1ccc(C[C@H]2[NH2+]C[C@H](O)[C@@H]2OC(C)=O)cc1 ZINC000003871569 169918332 /nfs/dbraw/zinc/91/83/32/169918332.db2.gz YKJYKKNCCRKFSL-HZSPNIEDSA-N 1 0 265.309 0.502 40 0 CCABRO Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]([NH3+])C1 ZINC000020256130 171110305 /nfs/dbraw/zinc/11/03/05/171110305.db2.gz GREYTUOJGPXGGN-VIFPVBQESA-N 1 0 259.331 0.403 40 0 CCABRO Cc1nccc([C@@H]2CN(C(=O)C[NH+](C)C)CCO2)n1 ZINC000072385964 176390994 /nfs/dbraw/zinc/39/09/94/176390994.db2.gz GEENSMOCFDXTMZ-LBPRGKRZSA-N 1 0 264.329 0.247 40 0 CCABRO CC(C)[NH2+][C@@H]1CO[C@H](CNC(=O)c2cccs2)[C@H]1O ZINC000077264178 177246615 /nfs/dbraw/zinc/24/66/15/177246615.db2.gz ZSXPMCXDSQYAAY-FOGDFJRCSA-N 1 0 284.381 0.604 40 0 biogenic,in-vitro CCABRO Cc1cccc(CN2CC[C@@H](C[NH3+])S2(=O)=O)c1 ZINC000222536553 544821412 /nfs/dbraw/zinc/82/14/12/544821412.db2.gz SFVJRFCMCVOZAI-LBPRGKRZSA-N 1 0 254.355 0.858 40 0 CCABRO O=C(NCc1cccnc1)C1=NO[C@]2(C1)CCC[NH2+]C2 ZINC000096225055 265336389 /nfs/dbraw/zinc/33/63/89/265336389.db2.gz UOGCJAMWROPVPN-AWEZNQCLSA-N 1 0 274.324 0.596 40 0 CCABRO CC[NH+](CC)CCN1CC(=O)N2CCCCN2C(=O)C1 ZINC000019364778 276326172 /nfs/dbraw/zinc/32/61/72/276326172.db2.gz RFHBYQJQMBUKHL-UHFFFAOYSA-N 1 0 282.388 0.010 40 0 CCABRO C[NH+]1CCC(N2CCO[C@H](c3cnccn3)C2)CC1 ZINC000257293755 277027092 /nfs/dbraw/zinc/02/70/92/277027092.db2.gz QRAWURKXWYEPRT-AWEZNQCLSA-N 1 0 262.357 0.944 40 0 CCABRO CS(=O)(=O)N[C@@H]1c2cccc(F)c2[C@@H]2C[NH2+]C[C@@H]21 ZINC000096062564 278114404 /nfs/dbraw/zinc/11/44/04/278114404.db2.gz MXZSTSYBUQFXBQ-VDDIYKPWSA-N 1 0 270.329 0.733 40 0 CCABRO CC(C)(C)OC(=O)N1CCCn2c(C[NH3+])nnc2C1 ZINC000091303701 278397518 /nfs/dbraw/zinc/39/75/18/278397518.db2.gz SPRWBMLFGUVARD-UHFFFAOYSA-N 1 0 267.333 0.878 40 0 CCABRO CC[N@@H+]1CCOC[C@@]2(CCCN(C(=O)COC)C2)C1 ZINC000096049614 279380804 /nfs/dbraw/zinc/38/08/04/279380804.db2.gz ORHXOLVODQGFOZ-AWEZNQCLSA-N 1 0 270.373 0.594 40 0 CCABRO Cc1ccc(CN2CC[NH2+][C@@H]3CS(=O)(=O)C[C@H]32)o1 ZINC000253495375 280816812 /nfs/dbraw/zinc/81/68/12/280816812.db2.gz AZHHKJAUWJOYKZ-VXGBXAGGSA-N 1 0 270.354 0.159 40 0 CCABRO CN(C)C(=O)[C@H]1C[NH2+]C[C@]12CCc1ccccc1C(=O)N2 ZINC000019581189 289026621 /nfs/dbraw/zinc/02/66/21/289026621.db2.gz BPFJDRCOVLZMKI-CZUORRHYSA-N 1 0 287.363 0.409 40 0 CCABRO CNC(=O)C1([N@@H+]2CCC[C@H]2C(=O)NC(C)C)CCOCC1 ZINC000096113120 290353386 /nfs/dbraw/zinc/35/33/86/290353386.db2.gz CWANILFBTKSWEB-LBPRGKRZSA-N 1 0 297.399 0.271 40 0 biogenic,in-vitro CCABRO Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C[NH3+])CO)cc1 ZINC000218248759 301776347 /nfs/dbraw/zinc/77/63/47/301776347.db2.gz HLHKOTFPHDAFGE-UPJWGTAASA-N 1 0 269.366 0.443 40 0 CCABRO Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C[NH3+])CO)cc1 ZINC000218248635 301777259 /nfs/dbraw/zinc/77/72/59/301777259.db2.gz HLHKOTFPHDAFGE-AGIUHOORSA-N 1 0 269.366 0.443 40 0 CCABRO Cc1cccc(CN2CC[C@H](C[NH3+])S2(=O)=O)c1 ZINC000260781003 328069888 /nfs/dbraw/zinc/06/98/88/328069888.db2.gz SFVJRFCMCVOZAI-GFCCVEGCSA-N 1 0 254.355 0.858 40 0 CCABRO O=C(N[C@@H]1CCC[NH2+]C1)c1ccc2c(c1)OCCO2 ZINC000020429598 326862701 /nfs/dbraw/zinc/86/27/01/326862701.db2.gz HLZFWSUXCGAJEX-LLVKDONJSA-N 1 0 262.309 0.940 40 0 CCABRO O=C(NC[C@H]1CCCO1)[C@@H]1CCCC2(C[NH2+]C2)O1 ZINC000096051010 185074236 /nfs/dbraw/zinc/07/42/36/185074236.db2.gz UMKIFMXAOUOLDK-MNOVXSKESA-N 1 0 254.330 0.193 40 0 CCABRO CCS(=O)(=O)N1C[C@H]2C[NH+](Cc3ccccn3)C[C@@H]2C1 ZINC000096053838 185075610 /nfs/dbraw/zinc/07/56/10/185075610.db2.gz UYMBLFJKFQJDIB-CHWSQXEVSA-N 1 0 295.408 0.795 40 0 CCABRO Cc1nnn2c1COC[C@H](C[NH2+]Cc1cnn(C)c1)C2 ZINC000096061113 185083107 /nfs/dbraw/zinc/08/31/07/185083107.db2.gz RBTGJBSWKLXHOX-GFCCVEGCSA-N 1 0 276.344 0.256 40 0 CCABRO Cn1cc(C[C@H]2[C@H](O)CC[N@@H+]2Cc2cnn(C)c2)cn1 ZINC000096061614 185083134 /nfs/dbraw/zinc/08/31/34/185083134.db2.gz KBDMWLDSISXMMC-UONOGXRCSA-N 1 0 275.356 0.332 40 0 CCABRO C[N@@H+]1CCOC[C@@]2(CCCN(C(=O)c3ccnnc3)C2)C1 ZINC000096100168 185097785 /nfs/dbraw/zinc/09/77/85/185097785.db2.gz FSCLMZUBVRLXMQ-HNNXBMFYSA-N 1 0 290.367 0.661 40 0 CCABRO Cc1ncsc1C[N@@H+]1CC[C@H]2C(=O)NCCO[C@H]2C1 ZINC000096107070 185099945 /nfs/dbraw/zinc/09/99/45/185099945.db2.gz WGNNGECWELCDOO-MNOVXSKESA-N 1 0 281.381 0.788 40 0 CCABRO CN(C)c1nccc(N2CCC[C@@]3(C[NH2+]CCO3)C2)n1 ZINC000096226453 349618123 /nfs/dbraw/zinc/61/81/23/349618123.db2.gz PXNGNVSMRZFZJX-CQSZACIVSA-N 1 0 277.372 0.501 40 0 CCABRO COc1ccccc1-n1ccnc(N2CC[NH2+]CC2)c1=O ZINC000096530490 349619876 /nfs/dbraw/zinc/61/98/76/349619876.db2.gz VCEVNUUOUXMYMJ-UHFFFAOYSA-N 1 0 286.335 0.651 40 0 CCABRO CC1(C)[C@@H](O)[C@]2(C(=O)N3CC[NH2+]CC3)CC[C@H]1C2 ZINC000085385590 179046033 /nfs/dbraw/zinc/04/60/33/179046033.db2.gz YVNWYOLVTQVMRX-WDMOLILDSA-N 1 0 252.358 0.605 40 0 CCABRO Cn1c(N2CCC[C@@H]([NH3+])C2)nc2c(c1=O)CCCC2 ZINC000096516833 282576078 /nfs/dbraw/zinc/57/60/78/282576078.db2.gz DKFJHBKKPLWVFW-SNVBAGLBSA-N 1 0 262.357 0.587 40 0 CCABRO COC(=O)C1[C@@H](c2ccc(F)cc2)[C@H](C(=O)OC)O[N+]1=O ZINC000001590408 347957909 /nfs/dbraw/zinc/95/79/09/347957909.db2.gz VUITYFPNLLNYLX-MWLCHTKSSA-N 1 0 297.238 0.520 40 0 CCABRO CC1([NH3+])COP(=O)(NCCCN2CCOCC2)OC1 ZINC000001702938 347960896 /nfs/dbraw/zinc/96/08/96/347960896.db2.gz PGLOHAVDBOAFJM-UHFFFAOYSA-N 1 0 293.304 0.171 40 0 CCABRO COc1ccc(C[N@@H+]2CCc3[nH]c(=O)[nH]c(=O)c3C2)cc1 ZINC000004315124 347993297 /nfs/dbraw/zinc/99/32/97/347993297.db2.gz UEJZHKQKCQTGIW-UHFFFAOYSA-N 1 0 287.319 0.630 40 0 CCABRO COc1ccccc1CN1CC[C@@H]([NH2+]CCO)[C@H](O)C1 ZINC000036739954 348169568 /nfs/dbraw/zinc/16/95/68/348169568.db2.gz YLLZPWIBRZUBQI-ZIAGYGMSSA-N 1 0 280.368 0.212 40 0 CCABRO CC[N@@H+]1CC[C@@H](CNC(=O)C2=NN(C)C(=O)CC2)C1 ZINC000121457726 350039544 /nfs/dbraw/zinc/03/95/44/350039544.db2.gz HCGBVDBORVVDEQ-JTQLQIEISA-N 1 0 266.345 0.053 40 0 CCABRO CC(C)[NH2+]C[C@@]1(COc2cccnc2)C[C@@H](O)[C@@H](O)C1 ZINC000107283847 186165832 /nfs/dbraw/zinc/16/58/32/186165832.db2.gz SRSFVMILAZTTPD-QDMKHBRRSA-N 1 0 280.368 0.960 40 0 biogenic,in-vitro CCABRO CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 ZINC000217359473 351946512 /nfs/dbraw/zinc/94/65/12/351946512.db2.gz DCAKIWRRWIMBKS-GHMZBOCLSA-N 1 0 290.385 0.384 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1([NH3+])CO ZINC000218027444 351953601 /nfs/dbraw/zinc/95/36/01/351953601.db2.gz ZDPQEINZCNRYAS-SRVKXCTJSA-N 1 0 255.339 0.277 40 0 CCABRO CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C[NH3+])CO ZINC000218384241 351957384 /nfs/dbraw/zinc/95/73/84/351957384.db2.gz PQYUHIBDQDXRFX-SDDRHHMPSA-N 1 0 289.784 0.788 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1([NH3+])CO ZINC000218467794 351959324 /nfs/dbraw/zinc/95/93/24/351959324.db2.gz LZNHYMKJECPUMQ-SRVKXCTJSA-N 1 0 289.784 0.930 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1([NH3+])CO ZINC000218538135 351959838 /nfs/dbraw/zinc/95/98/38/351959838.db2.gz PPMBDLDMDCWVQA-SRVKXCTJSA-N 1 0 273.329 0.416 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(N)C[NH3+] ZINC000218618160 351960942 /nfs/dbraw/zinc/96/09/42/351960942.db2.gz BHCRJYAUOWTJIT-TUAOUCFPSA-N 1 0 272.345 0.382 40 0 CCABRO Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(N)=[NH2+] ZINC000226105232 352019479 /nfs/dbraw/zinc/01/94/79/352019479.db2.gz SOIOMUWDRXGXJW-UHFFFAOYSA-N 1 0 271.342 0.560 40 0 CCABRO Cc1nccc(C[C@H]2[C@H]([NH2+]CC3CC3)C[C@@H](O)[C@@H]2CO)n1 ZINC000604382123 363193722 /nfs/dbraw/zinc/19/37/22/363193722.db2.gz GDFQDVFNSHVUEG-KLHDSHLOSA-N 1 0 291.395 0.685 40 0 biogenic,in-vitro CCABRO C[N@@H+]1C[C@@H]2CN(C(=O)C3CC3)CCN2C(C)(C)C1 ZINC000253409241 283206809 /nfs/dbraw/zinc/20/68/09/283206809.db2.gz ZUZSICFXRLYTNS-GFCCVEGCSA-N 1 0 251.374 0.633 40 0 biogenic,in-vitro CCABRO CCCNC(=O)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000170319661 283356704 /nfs/dbraw/zinc/35/67/04/283356704.db2.gz JYQPKARHFXOAOY-UHFFFAOYSA-N 1 0 269.389 0.938 40 0 CCABRO Cc1cncc(CN2CC3(C2)C[C@H](CO)C[N@H+]3C)n1 ZINC000585093725 359245789 /nfs/dbraw/zinc/24/57/89/359245789.db2.gz ANFQCXUMFSNNAQ-LBPRGKRZSA-N 1 0 262.357 0.283 40 0 CCABRO COCC[N@@H+]1CCC[C@@]2(CN(c3ncccn3)C2=O)C1 ZINC000585099693 359248832 /nfs/dbraw/zinc/24/88/32/359248832.db2.gz YLJYDPJUZOXQRG-AWEZNQCLSA-N 1 0 276.340 0.552 40 0 CCABRO CCc1nc(C)c(C[N@@H+]2CCC[C@@](O)(CCC(N)=O)C2)[nH]1 ZINC000585278850 359259713 /nfs/dbraw/zinc/25/97/13/359259713.db2.gz VZHLMXKPOQXJMV-OAHLLOKOSA-N 1 0 294.399 0.873 40 0 CCABRO [NH3+]CC(=O)N1CCC[C@@](O)(COc2ccccc2)C1 ZINC000585269275 359255224 /nfs/dbraw/zinc/25/52/24/359255224.db2.gz OBKJXOIEFONZHB-AWEZNQCLSA-N 1 0 264.325 0.378 40 0 CCABRO CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)NCc1ccco1 ZINC000298080768 200329941 /nfs/dbraw/zinc/32/99/41/200329941.db2.gz CMXJHIKUAZNSKV-LLVKDONJSA-N 1 0 279.340 0.496 40 0 CCABRO [NH3+]CC(=O)N1Cc2nccn2C[C@H]1c1ccccc1 ZINC000257210779 190012218 /nfs/dbraw/zinc/01/22/18/190012218.db2.gz BWDWUYNKRRUPNW-LBPRGKRZSA-N 1 0 256.309 0.925 40 0 CCABRO COc1cccc(CC(=O)N2CC[C@](O)(C[NH+](C)C)C2)c1 ZINC000257210861 190012238 /nfs/dbraw/zinc/01/22/38/190012238.db2.gz BWLPBUOOCWBONX-INIZCTEOSA-N 1 0 292.379 0.763 40 0 CCABRO Cc1cc(N)cc([C@H]2CN(C(=O)c3ncccn3)CCO2)[nH+]1 ZINC000257214740 190013139 /nfs/dbraw/zinc/01/31/39/190013139.db2.gz CNFQBDLPUWRNGS-CYBMUJFWSA-N 1 0 299.334 0.976 40 0 CCABRO OC1(C[NH+]2CCC(O)(c3cccnc3)CC2)CCOCC1 ZINC000257215979 190013638 /nfs/dbraw/zinc/01/36/38/190013638.db2.gz CSNRABLDDRLILR-UHFFFAOYSA-N 1 0 292.379 0.907 40 0 CCABRO O=C(c1cncs1)N1CC[C@](O)(C[NH+]2CCCC2)C1 ZINC000257236821 190017643 /nfs/dbraw/zinc/01/76/43/190017643.db2.gz HDXKYNUGBRNKAY-ZDUSSCGKSA-N 1 0 281.381 0.816 40 0 CCABRO CC(C)n1nccc1C(=O)N1C[C@@H](O)[C@H]([NH+](C)C)C1 ZINC000257243518 190018522 /nfs/dbraw/zinc/01/85/22/190018522.db2.gz IHIWQALDSFJWGS-VXGBXAGGSA-N 1 0 266.345 0.211 40 0 CCABRO O=C(/C=C/c1cccnc1)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257292530 190027591 /nfs/dbraw/zinc/02/75/91/190027591.db2.gz QLYVDUQFOZWPIM-XEVLESSRSA-N 1 0 287.363 0.762 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)c2cccc3ncccc32)C[C@H]1O ZINC000257294222 190028366 /nfs/dbraw/zinc/02/83/66/190028366.db2.gz QTCGHJULUQYYFX-HUUCEWRRSA-N 1 0 285.347 0.982 40 0 CCABRO COc1ccc([C@H]2C[NH2+]CCN2CC(=O)N(C)C)cc1 ZINC000257303036 190030751 /nfs/dbraw/zinc/03/07/51/190030751.db2.gz SFNDJVRJMRNLOU-CQSZACIVSA-N 1 0 277.368 0.730 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)c2n[nH]c3ccccc32)C[C@H]1O ZINC000257315945 190033092 /nfs/dbraw/zinc/03/30/92/190033092.db2.gz VDKNHFXRKHIHJN-VXGBXAGGSA-N 1 0 274.324 0.310 40 0 CCABRO O=C(N[C@@H]1C[N@H+](C2CCCC2)C[C@H]1O)c1cscn1 ZINC000257330327 190034662 /nfs/dbraw/zinc/03/46/62/190034662.db2.gz XNWZLWODHKINII-ZYHUDNBSSA-N 1 0 281.381 0.861 40 0 CCABRO CCCn1ccc(C(=O)N2CC[C@@](O)(C[NH+](C)C)C2)n1 ZINC000257338942 190036893 /nfs/dbraw/zinc/03/68/93/190036893.db2.gz YZNMGRZVAVGCDH-CQSZACIVSA-N 1 0 280.372 0.432 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(C[NH3+])CO ZINC000242649258 256698292 /nfs/dbraw/zinc/69/82/92/256698292.db2.gz RYNLJPSRUVPVEG-UTUOFQBUSA-N 1 0 255.339 0.134 40 0 CCABRO COc1cccc(C(=O)NCCN2CC[NH+](C)CC2)c1 ZINC000022933350 388798337 /nfs/dbraw/zinc/79/83/37/388798337.db2.gz GPEVRIBKTWZRPG-UHFFFAOYSA-N 1 0 277.368 0.672 40 0 CCABRO CC(C)[C@H]([NH3+])c1nocc1C(=O)N1CCOCC1 ZINC000072208414 388959567 /nfs/dbraw/zinc/95/95/67/388959567.db2.gz JGXVKHCKAXQSBZ-JTQLQIEISA-N 1 0 253.302 0.803 40 0 CCABRO [NH3+]C[C@H](CO)[C@H](c1ccccc1)N1CCOCC1 ZINC000072210334 388959730 /nfs/dbraw/zinc/95/97/30/388959730.db2.gz HJAGJAWCAVQKIM-KGLIPLIRSA-N 1 0 250.342 0.627 40 0 CCABRO C[C@H]([NH3+])C(=O)N(C)Cc1cccc2c1OCCO2 ZINC000079421472 388997299 /nfs/dbraw/zinc/99/72/99/388997299.db2.gz WHFBETXHYNKFCM-VIFPVBQESA-N 1 0 250.298 0.763 40 0 CCABRO C[C@H]1CCCN1C(=O)C1=NO[C@@]2(C1)CCC[NH2+]C2 ZINC000096157273 389046178 /nfs/dbraw/zinc/04/61/78/389046178.db2.gz XUDAGHOQWKRMMP-GXFFZTMASA-N 1 0 251.330 0.896 40 0 CCABRO CCO[C@@H]1C[C@H]2CN(C(=O)c3ccnnc3)CC[N@@H+]2C1 ZINC000096183153 389047789 /nfs/dbraw/zinc/04/77/89/389047789.db2.gz PMMLGCJMXHGBRD-QWHCGFSZSA-N 1 0 276.340 0.412 40 0 CCABRO COc1ncccc1CN1C[C@@H]([NH+](C)C)[C@H]2COC[C@H]21 ZINC000096185118 389048098 /nfs/dbraw/zinc/04/80/98/389048098.db2.gz NXANIQATGBRAJG-MGPQQGTHSA-N 1 0 277.368 0.851 40 0 CCABRO Cn1cc(C[N@@H+]2CC[C@@H](O)[C@@H]2Cc2cccnc2)cn1 ZINC000096200099 389050619 /nfs/dbraw/zinc/05/06/19/389050619.db2.gz BCFQITGJXBZESZ-LSDHHAIUSA-N 1 0 272.352 0.993 40 0 CCABRO OCC[N@@H+]1CCC[C@@]2(C[C@@H](Nc3ncccn3)CO2)C1 ZINC000096223692 389054526 /nfs/dbraw/zinc/05/45/26/389054526.db2.gz RVXZKHAPGIFLOJ-TZMCWYRMSA-N 1 0 278.356 0.504 40 0 CCABRO CCN1CCNC(=O)C12CC[NH+](Cc1cnn(C)c1)CC2 ZINC000096230416 389055100 /nfs/dbraw/zinc/05/51/00/389055100.db2.gz CLSIQQFRMHMROY-UHFFFAOYSA-N 1 0 291.399 0.206 40 0 CCABRO CC(C)Nc1ncnc2c1CCN(C(=O)C[NH+](C)C)CC2 ZINC000096255545 389056645 /nfs/dbraw/zinc/05/66/45/389056645.db2.gz INJSUTJPGHYIOQ-UHFFFAOYSA-N 1 0 291.399 0.786 40 0 CCABRO O=C(c1ccco1)N1C[C@H]2C[C@@H](C1)[N@H+](CCO)C2 ZINC000096252299 389057046 /nfs/dbraw/zinc/05/70/46/389057046.db2.gz RZQGESHGLHFGDI-QWRGUYRKSA-N 1 0 250.298 0.418 40 0 CCABRO Cc1noc(C)c1CN1C[C@H]2C[C@@H](C1)[N@H+](CCO)C2 ZINC000096252258 389057410 /nfs/dbraw/zinc/05/74/10/389057410.db2.gz IBLYMPDTKVJDQK-OLZOCXBDSA-N 1 0 265.357 0.790 40 0 CCABRO CCN1C(C)=N[C@@]2(CC[C@@H]3C[N@H+](CCOC)C[C@@H]32)C1=O ZINC000096261448 389058147 /nfs/dbraw/zinc/05/81/47/389058147.db2.gz OXZQQQLPXQVZHH-VNHYZAJKSA-N 1 0 279.384 0.994 40 0 CCABRO O=C1C[C@@H]2[C@H](CC[N@@H+]2Cc2ccsc2)N1CCO ZINC000107251667 389095079 /nfs/dbraw/zinc/09/50/79/389095079.db2.gz UYTOVBAKTMYHLU-NWDGAFQWSA-N 1 0 266.366 0.916 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(N)C[NH3+] ZINC000242538944 389202045 /nfs/dbraw/zinc/20/20/45/389202045.db2.gz JIXGMOXYSCHMHC-QJPTWQEYSA-N 1 0 254.355 0.243 40 0 CCABRO CC[NH2+][C@@H]1CCOC2(CCN(C(=O)CO)CC2)C1 ZINC000257274993 389269869 /nfs/dbraw/zinc/26/98/69/389269869.db2.gz NNNRKRYHZUFJAM-LLVKDONJSA-N 1 0 256.346 0.128 40 0 CCABRO CCOCC(=O)N1CC2(C1)C[C@@H](COC)CC[N@@H+]2C ZINC000306143888 286021138 /nfs/dbraw/zinc/02/11/38/286021138.db2.gz YPPXBVMNZWVIQR-LBPRGKRZSA-N 1 0 270.373 0.592 40 0 CCABRO C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)C[NH3+] ZINC000079419984 296855965 /nfs/dbraw/zinc/85/59/65/296855965.db2.gz FAGSXCQYWCGBOP-SECBINFHSA-N 1 0 257.334 0.413 40 0 CCABRO CC(=O)c1ccccc1OC[C@@H](O)C[NH2+]C(C)(C)CO ZINC000002701414 169821106 /nfs/dbraw/zinc/82/11/06/169821106.db2.gz LNWQUNHZIPETBU-LBPRGKRZSA-N 1 0 281.352 0.989 40 0 CCABRO CC[C@H](CO)[NH2+]Cc1ccc(OCC(N)=O)c(OC)c1 ZINC000005908173 170153571 /nfs/dbraw/zinc/15/35/71/170153571.db2.gz NRHRAIDGPQQKQW-LLVKDONJSA-N 1 0 282.340 0.420 40 0 CCABRO NS(=O)(=O)c1ccc(CC2CC[NH2+]CC2)cc1 ZINC000019726800 170845479 /nfs/dbraw/zinc/84/54/79/170845479.db2.gz PXMRVDRFLMLHDR-UHFFFAOYSA-N 1 0 254.355 0.876 40 0 CCABRO C[NH+](C)CCCNCC(=O)N[C@H]1CCOC(C)(C)C1 ZINC000027666640 171528633 /nfs/dbraw/zinc/52/86/33/171528633.db2.gz SQLAACQTVRCFAC-LBPRGKRZSA-N 1 0 271.405 0.602 40 0 CCABRO C[NH2+][C@H]1CCC[C@H](n2cnc3c2ncnc3N)[C@H]1O ZINC000257242065 277300410 /nfs/dbraw/zinc/30/04/10/277300410.db2.gz IAXUEXNTUZLTAQ-NRPADANISA-N 1 0 262.317 0.082 40 0 CCABRO COc1ccc(C2=NC3(CC[NH2+]CC3)NC2=O)cc1 ZINC000009526649 277407971 /nfs/dbraw/zinc/40/79/71/277407971.db2.gz YHQJPJNBPKVYOZ-UHFFFAOYSA-N 1 0 259.309 0.694 40 0 CCABRO O=C(C1CC=CC1)N1CCO[C@]2(CCC[NH2+]C2)C1 ZINC000096049046 279737586 /nfs/dbraw/zinc/73/75/86/279737586.db2.gz OSUHCVWIMBAPOR-AWEZNQCLSA-N 1 0 250.342 0.934 40 0 CCABRO CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@H](C[NH3+])[C@H]2O1 ZINC000003851457 281420611 /nfs/dbraw/zinc/42/06/11/281420611.db2.gz AVTBCTQHGBMWTA-IGORNWKESA-N 1 0 259.302 0.342 40 0 CCABRO Cc1ccccc1[C@H]1C[C@@H](O)[C@@H](O)[C@@H]1[NH2+]CC(C)(C)O ZINC000072321639 292703937 /nfs/dbraw/zinc/70/39/37/292703937.db2.gz AUXKXNZVMCIZMP-KBUPBQIOSA-N 1 0 279.380 0.933 40 0 biogenic,in-vitro CCABRO [NH3+]Cc1ccc2c(c1)OCCOCCOCCOCCO2 ZINC000005865572 295279110 /nfs/dbraw/zinc/27/91/10/295279110.db2.gz ITGMUNUNLVLARY-UHFFFAOYSA-N 1 0 297.351 0.966 40 0 CCABRO COc1ccc2c(c1CN1CC[NH2+]CC1)OCC2=O ZINC000256052034 570324091 /nfs/dbraw/zinc/32/40/91/570324091.db2.gz LQUBAEWGOHJDHV-UHFFFAOYSA-N 1 0 262.309 0.676 40 0 CCABRO CC[NH+](CC)CCNC(=O)c1c(N)cnn1CC(F)F ZINC000685936047 614996327 /nfs/dbraw/zinc/99/63/27/614996327.db2.gz BSTUBYVDNXDWMK-UHFFFAOYSA-N 1 0 289.330 0.802 40 0 CCABRO O[C@@H]1[C@@H](n2cccn2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]CC1CCCC1 ZINC000952844790 841564115 /nfs/dbraw/zinc/56/41/15/841564115.db2.gz JGINUOMMDBRLKD-ARILJUKYSA-N 1 0 293.367 0.689 40 0 biogenic,in-vitro CCABRO CN(C)C(=O)N1CC[C@H]2[C@H]1CCC(=O)N2CC[NH+](C)C ZINC000096083137 282097804 /nfs/dbraw/zinc/09/78/04/282097804.db2.gz QJTVMFMMAMXSOA-NEPJUHHUSA-N 1 0 282.388 0.295 40 0 CCABRO C[NH+](C)CCN1CCO[C@H]2CN(Cc3nccs3)C[C@H]21 ZINC000096054297 185075349 /nfs/dbraw/zinc/07/53/49/185075349.db2.gz OEXBOOAEGJRILI-OLZOCXBDSA-N 1 0 296.440 0.590 40 0 CCABRO CNC(=O)[C@@H]1C[C@H]2C[N@H+](Cc3ccc(C)o3)C[C@H]2N1C ZINC000096054207 185075465 /nfs/dbraw/zinc/07/54/65/185075465.db2.gz HTUFTKNMVDDBLR-FPMFFAJLSA-N 1 0 277.368 0.839 40 0 CCABRO c1cnc(NC[C@@H]2CO[C@@]3(C2)C[NH2+]CCOC3)cn1 ZINC000096078483 185089887 /nfs/dbraw/zinc/08/98/87/185089887.db2.gz JFZWVWXIZGDYGZ-YPMHNXCESA-N 1 0 264.329 0.284 40 0 CCABRO CC(C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000002561142 347968862 /nfs/dbraw/zinc/96/88/62/347968862.db2.gz NJIRRQDZGWSCIS-RYUDHWBXSA-N 1 0 263.341 0.183 40 0 CCABRO CC[C@H](CO)[NH2+]C[C@H](O)COc1ccccc1C(C)=O ZINC000002701407 347970426 /nfs/dbraw/zinc/97/04/26/347970426.db2.gz XTIQEWDLEXPPDR-OLZOCXBDSA-N 1 0 281.352 0.989 40 0 CCABRO Cc1cccc(NC(=O)C[C@H]2OCCN(CC[NH3+])C2=O)c1 ZINC000008559500 348013132 /nfs/dbraw/zinc/01/31/32/348013132.db2.gz OFLSJXAKKOJMCQ-CYBMUJFWSA-N 1 0 291.351 0.510 40 0 CCABRO COC(=O)c1ccc(C(=O)NC2CC[NH2+]CC2)cc1 ZINC000067800770 348785146 /nfs/dbraw/zinc/78/51/46/348785146.db2.gz FRUZKDQGBUXUHY-UHFFFAOYSA-N 1 0 262.309 0.955 40 0 CCABRO CCN(CC(N)=[NH2+])S(=O)(=O)c1ccc(C)cc1 ZINC000079785806 349190091 /nfs/dbraw/zinc/19/00/91/349190091.db2.gz HZLKLOKJHGVCPQ-UHFFFAOYSA-N 1 0 255.343 0.942 40 0 CCABRO Cc1noc([C@@]23CCO[C@@H]2CCN(C(=O)C[NH+](C)C)C3)n1 ZINC000107710256 186188337 /nfs/dbraw/zinc/18/83/37/186188337.db2.gz YIXCICULPKYASX-BXUZGUMPSA-N 1 0 294.355 0.199 40 0 CCABRO N[C@]1(C[NH3+])C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218000376 351952811 /nfs/dbraw/zinc/95/28/11/351952811.db2.gz NNNWHVTWPHHPIU-UWVGGRQHSA-N 1 0 260.746 0.542 40 0 CCABRO CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1([NH3+])CO ZINC000218422131 351958194 /nfs/dbraw/zinc/95/81/94/351958194.db2.gz MCLNCOFIIYRDIX-DCAQKATOSA-N 1 0 275.757 0.540 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)C[NH3+] ZINC000218553255 351959873 /nfs/dbraw/zinc/95/98/73/351959873.db2.gz GPUAUKVOCDONPK-UTUOFQBUSA-N 1 0 288.800 0.897 40 0 CCABRO Clc1nc2[nH][nH]cc-2c(=N[C@@H]2CCC[NH2+]C2)n1 ZINC000604220546 363182275 /nfs/dbraw/zinc/18/22/75/363182275.db2.gz NMKMFBGOKXZDGG-ZCFIWIBFSA-N 1 0 252.709 0.544 40 0 CCABRO C[N@@H+]1C[C@H](CO)CC12CN(Cc1ccc(CO)cc1)C2 ZINC000585093919 359246472 /nfs/dbraw/zinc/24/64/72/359246472.db2.gz PHXPTRVFTZBWDQ-OAHLLOKOSA-N 1 0 276.380 0.677 40 0 CCABRO CCc1nc(C)c(C[N@H+]2C[C@H](OC)[C@@H](CC(N)=O)C2)[nH]1 ZINC000585277467 359259746 /nfs/dbraw/zinc/25/97/46/359259746.db2.gz MAOMNOZBUKZLOX-JQWIXIFHSA-N 1 0 280.372 0.603 40 0 CCABRO CNC(=O)CC[C@@]1(O)CCC[N@H+](Cc2ccncc2)C1 ZINC000585275245 359257030 /nfs/dbraw/zinc/25/70/30/359257030.db2.gz BAUZIZJDXYPWIX-HNNXBMFYSA-N 1 0 277.368 0.935 40 0 CCABRO CNC(=O)[C@@]1(C)C[N@H+](CC2(O)CCCCCC2)CCO1 ZINC000585286372 359260980 /nfs/dbraw/zinc/26/09/80/359260980.db2.gz OGJXQCLPQJWVGZ-CQSZACIVSA-N 1 0 284.400 0.909 40 0 CCABRO C[NH+](C)C[C@]1(O)CCCN(C(=O)c2ncc[nH]2)CC1 ZINC000257212684 190013339 /nfs/dbraw/zinc/01/33/39/190013339.db2.gz CENFPLIJDMJNLY-ZDUSSCGKSA-N 1 0 266.345 0.329 40 0 CCABRO Cc1ncccc1O[C@H]1CC[N@H+](CCC(N)=O)CC[C@@H]1O ZINC000257264493 190023091 /nfs/dbraw/zinc/02/30/91/190023091.db2.gz LUQMZJZYAOTBSC-JSGCOSHPSA-N 1 0 293.367 0.470 40 0 CCABRO CNC(=O)c1c[nH]nc1[C@H]1CC[N@H+](Cc2cnn(C)c2)C1 ZINC000257269273 190023660 /nfs/dbraw/zinc/02/36/60/190023660.db2.gz MPHLECZOXIETPO-NSHDSACASA-N 1 0 288.355 0.492 40 0 CCABRO CCc1noc(C)c1C(=O)N1[C@@H](CC(N)=O)CC[C@H]1C[NH3+] ZINC000257285918 190026815 /nfs/dbraw/zinc/02/68/15/190026815.db2.gz PJKXXJPJWFGEPA-ZJUUUORDSA-N 1 0 294.355 0.353 40 0 CCABRO CN(C)C(=O)c1cnn2c1nccc2[C@H]1CC[NH2+]C1 ZINC000257274014 190024909 /nfs/dbraw/zinc/02/49/09/190024909.db2.gz NJERVARTJLCFEZ-VIFPVBQESA-N 1 0 259.313 0.508 40 0 CCABRO C[NH2+]CCN1C[C@H]2OCC(=O)N(Cc3ccccc3)[C@@H]2C1 ZINC000257297696 190029472 /nfs/dbraw/zinc/02/94/72/190029472.db2.gz RIMYKQDTEQGEEN-HUUCEWRRSA-N 1 0 289.379 0.318 40 0 CCABRO C[N@@H+]1CCN(CCOc2ccc(F)cc2)C[C@H](C(N)=O)C1 ZINC000257302406 190030477 /nfs/dbraw/zinc/03/04/77/190030477.db2.gz SCVHQNIDDVJTNF-GFCCVEGCSA-N 1 0 295.358 0.553 40 0 CCABRO CNC(=O)[C@]1(CCCc2cnccn2)CCC[N@@H+]1CCO ZINC000257306394 190030841 /nfs/dbraw/zinc/03/08/41/190030841.db2.gz SUDXAEYZUZKSLM-HNNXBMFYSA-N 1 0 292.383 0.372 40 0 CCABRO CCCc1cc(C(=O)N2CC[N@H+](C)C[C@@H](C(N)=O)C2)no1 ZINC000257339283 190037399 /nfs/dbraw/zinc/03/73/99/190037399.db2.gz ZBBCBKJKVQUQAF-SNVBAGLBSA-N 1 0 294.355 0.116 40 0 CCABRO c1cncc(NC[C@@H]2CO[C@]3(C2)C[NH2+]CCOC3)c1 ZINC000096240438 256830102 /nfs/dbraw/zinc/83/01/02/256830102.db2.gz MFWQEITVVREOIW-TZMCWYRMSA-N 1 0 263.341 0.889 40 0 CCABRO CN(C)C(=O)C[N@@H+]1CCC2(CN(Cc3cccn3C)C2)C1 ZINC000096202644 389051887 /nfs/dbraw/zinc/05/18/87/389051887.db2.gz CKYSXJITMPMDIM-UHFFFAOYSA-N 1 0 290.411 0.621 40 0 CCABRO CN(C)C(=O)[C@]12COC[C@H]1C[N@H+](Cc1cccnc1)C2 ZINC000096207056 389053007 /nfs/dbraw/zinc/05/30/07/389053007.db2.gz BQVGFHISZBSTMQ-UKRRQHHQSA-N 1 0 275.352 0.618 40 0 CCABRO C[N@@H+]1CC[C@@]2(C1)COCc1cnc(N3CCOCC3)nc12 ZINC000096244174 389055605 /nfs/dbraw/zinc/05/56/05/389055605.db2.gz SOAQIZDHNWXNCW-OAHLLOKOSA-N 1 0 290.367 0.417 40 0 CCABRO O=C(NC[C@H]1OC[C@@H]([NH2+]C2CCC2)[C@@H]1O)C1CCCC1 ZINC000096296091 389058804 /nfs/dbraw/zinc/05/88/04/389058804.db2.gz UJRAOEFIFDNOOL-MCIONIFRSA-N 1 0 282.384 0.563 40 0 biogenic,in-vitro CCABRO CC(C)NC(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCCC2)[C@@H]1O ZINC000096296123 389058963 /nfs/dbraw/zinc/05/89/63/389058963.db2.gz BKTNTCHEBOAEKL-UPJWGTAASA-N 1 0 285.388 0.355 40 0 biogenic,in-vitro CCABRO CN(C)C(=O)[C@H]1CC[NH2+]C[C@@H]1NC(=O)OC(C)(C)C ZINC000096510341 389062103 /nfs/dbraw/zinc/06/21/03/389062103.db2.gz SVPZAFDSPURKHQ-UWVGGRQHSA-N 1 0 271.361 0.577 40 0 CCABRO CN(C)C(=O)COC[C@]12COC[C@H]1C[N@@H+](C1CCCC1)C2 ZINC000096108711 389045012 /nfs/dbraw/zinc/04/50/12/389045012.db2.gz NUAUKNRDEWTREK-CJNGLKHVSA-N 1 0 296.411 0.982 40 0 CCABRO CC(=O)NCC[C@@H]1CCC[N@H+]1Cc1cnn(C)c1 ZINC000205676551 389130286 /nfs/dbraw/zinc/13/02/86/389130286.db2.gz WYKBGDNMQQAMBE-ZDUSSCGKSA-N 1 0 250.346 0.911 40 0 CCABRO COCCN1C[C@H]2C[C@@H](C(=O)Nc3cccnc3)[C@@H](C1)O2 ZINC000247823597 389243511 /nfs/dbraw/zinc/24/35/11/389243511.db2.gz DZAHLOQKXWUVDR-MGPQQGTHSA-N 1 0 291.351 0.756 40 0 CCABRO C[NH+](C)C[C@]1(O)CCCN(C(=O)c2cc[nH]n2)CC1 ZINC000257242577 389269240 /nfs/dbraw/zinc/26/92/40/389269240.db2.gz IDEFWGWZORTABW-ZDUSSCGKSA-N 1 0 266.345 0.329 40 0 CCABRO CCNC(=O)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000170377629 389458174 /nfs/dbraw/zinc/45/81/74/389458174.db2.gz HQKBPBPGKGHYHW-UHFFFAOYSA-N 1 0 255.362 0.548 40 0 CCABRO COCC(=O)N1Cc2nccn2C[C@H](C[NH+]2CCCC2)C1 ZINC000097954778 292178910 /nfs/dbraw/zinc/17/89/10/292178910.db2.gz GXPXGMHHNGAYBC-ZDUSSCGKSA-N 1 0 292.383 0.584 40 0 CCABRO CN(C)S(=O)(=O)c1ccc(N2CC[NH2+]CC2)cc1 ZINC000004923160 170041858 /nfs/dbraw/zinc/04/18/58/170041858.db2.gz GGCBAJNALZWVKD-UHFFFAOYSA-N 1 0 269.370 0.347 40 0 CCABRO C[C@@H](NCCC[NH+](C)C)C(=O)NCc1ccco1 ZINC000004969399 170047089 /nfs/dbraw/zinc/04/70/89/170047089.db2.gz XFPCWFNVCHLWNJ-LLVKDONJSA-N 1 0 253.346 0.826 40 0 CCABRO Cc1cccc(C)c1NC(=O)C(=O)NCC[NH+](C)C ZINC000005184241 170074495 /nfs/dbraw/zinc/07/44/95/170074495.db2.gz LLOJOUXLPHRAJU-UHFFFAOYSA-N 1 0 263.341 0.920 40 0 CCABRO CC(C)[C@@](O)(C(=O)OC[C@@H]1CC[N@@H+]2CCC[C@H]12)[C@@H](C)O ZINC000006020311 170169129 /nfs/dbraw/zinc/16/91/29/170169129.db2.gz BWQSLRZZOVFVHJ-COMQUAJESA-N 1 0 285.384 0.782 40 0 biogenic CCABRO S=C(NCCN1CC[NH2+]CC1)Nc1ccccc1 ZINC000023473154 171422340 /nfs/dbraw/zinc/42/23/40/171422340.db2.gz LVMHOSKJAIUVOO-UHFFFAOYSA-N 1 0 264.398 0.878 40 0 CCABRO OCCOc1nc(N2CCCC2)nc2c1C[NH2+]CC2 ZINC000072389636 176393966 /nfs/dbraw/zinc/39/39/66/176393966.db2.gz WCPNTOKBNCGETF-UHFFFAOYSA-N 1 0 264.329 0.094 40 0 CCABRO CC(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2cccs2)[C@@H]1O ZINC000077263836 177246385 /nfs/dbraw/zinc/24/63/85/177246385.db2.gz KZGPKEQMMXJLRW-UTUOFQBUSA-N 1 0 270.354 0.102 40 0 biogenic,in-vitro CCABRO CC(C)[C@H](C(=O)N[C@@H]1CCN(C(N)=O)C1)[NH+]1CCCCC1 ZINC000114367155 544564986 /nfs/dbraw/zinc/56/49/86/544564986.db2.gz HTIUNIRVJRUDRV-CHWSQXEVSA-N 1 0 296.415 0.766 40 0 CCABRO COc1cc(CNCC[NH2+]C[C@H](C)O)cc(OC)c1OC ZINC000022076142 262344656 /nfs/dbraw/zinc/34/46/56/262344656.db2.gz AEBQXEBURRZCGL-NSHDSACASA-N 1 0 298.383 0.772 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(C[NH3+])CO ZINC000218083699 276392613 /nfs/dbraw/zinc/39/26/13/276392613.db2.gz OMANGMOCHFDKMK-BFHYXJOUSA-N 1 0 299.392 0.533 40 0 CCABRO CCOC[C@]1([NH3+])C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217981713 276464749 /nfs/dbraw/zinc/46/47/49/276464749.db2.gz GRLWOETWXVVROK-NWDGAFQWSA-N 1 0 255.339 0.967 40 0 CCABRO COCCC(=O)N1Cc2ccnn2[C@@H](C[NH+](C)C)C1 ZINC000248119138 277487509 /nfs/dbraw/zinc/48/75/09/277487509.db2.gz MPTMUZCHMPGOPL-LBPRGKRZSA-N 1 0 266.345 0.365 40 0 CCABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])C[C@@H]1S(C)(=O)=O ZINC000217959165 278445040 /nfs/dbraw/zinc/44/50/40/278445040.db2.gz QDPBUPFHJMKGPK-XVKPBYJWSA-N 1 0 264.347 0.026 40 0 CCABRO CS(=O)(=O)C1C(=O)C(=O)N(CC[NH3+])[C@H]1c1ccccc1 ZINC000019831453 295478320 /nfs/dbraw/zinc/47/83/20/295478320.db2.gz PVLFOQYGJCBBPV-JTQLQIEISA-N 1 0 296.348 0.343 40 0 CCABRO O=C(C[C@@H]1COC[C@H]2C[NH2+]C[C@H]21)N1CCCCO1 ZINC000306141080 295539090 /nfs/dbraw/zinc/53/90/90/295539090.db2.gz VKYMLYJWDIMHJI-UTUOFQBUSA-N 1 0 254.330 0.413 40 0 CCABRO C(CN1CCOCC1)CN1CC[NH2+][C@H]2CCC[C@H]21 ZINC000218840386 333137016 /nfs/dbraw/zinc/13/70/16/333137016.db2.gz ORVCYWITVZBLMC-UONOGXRCSA-N 1 0 253.390 0.535 40 0 CCABRO CC1(C)OC[C@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2[NH3+])O1 ZINC000057678751 517516934 /nfs/dbraw/zinc/51/69/34/517516934.db2.gz SHQAHGPRANRAGI-KBDSZGMXSA-N 1 0 259.302 0.342 40 0 in-vitro CCABRO NC(=[NH2+])SCC(=O)N1C(=O)c2ccccc2C1=O ZINC000095951894 185040141 /nfs/dbraw/zinc/04/01/41/185040141.db2.gz WYBMRVJLDPVPBW-UHFFFAOYSA-N 1 0 263.278 0.436 40 0 CCABRO O=C([C@H]1COC[C@H]2C[N@H+](CC3CC3)C[C@H]21)N1CCOCC1 ZINC000096040723 185068690 /nfs/dbraw/zinc/06/86/90/185068690.db2.gz HEDHNTLQSCNJPW-KFWWJZLASA-N 1 0 294.395 0.450 40 0 CCABRO O=C(N1CCOCC1)[C@@]12CCO[C@@H]1CC[N@@H+](C1CCC1)C2 ZINC000096038726 185069192 /nfs/dbraw/zinc/06/91/92/185069192.db2.gz JRFRHBIKMWARDM-GDBMZVCRSA-N 1 0 294.395 0.879 40 0 CCABRO CCS(=O)(=O)N1C[C@@H]2C[NH+](Cc3cccnc3)C[C@H]2C1 ZINC000096053775 185074857 /nfs/dbraw/zinc/07/48/57/185074857.db2.gz LRTZUDFKSIWYMG-KBPBESRZSA-N 1 0 295.408 0.795 40 0 CCABRO CN(C)C(=O)c1[nH]nc2c1C[N@@H+](C1CCOCC1)CC2 ZINC000096066586 185084889 /nfs/dbraw/zinc/08/48/89/185084889.db2.gz SCHIVYIXFVQARY-UHFFFAOYSA-N 1 0 278.356 0.649 40 0 CCABRO O=C(c1ccno1)N1CC[N@@H+]2C[C@H](OCC3CC3)C[C@H]2C1 ZINC000096082316 185093147 /nfs/dbraw/zinc/09/31/47/185093147.db2.gz IEUCTCCDETUIDP-QWHCGFSZSA-N 1 0 291.351 1.000 40 0 CCABRO CN1CC(=O)N(c2ccccc2)C[C@@]12CC[N@H+](CCO)C2 ZINC000096237704 349617463 /nfs/dbraw/zinc/61/74/63/349617463.db2.gz SCSQSQIIMZOFPW-INIZCTEOSA-N 1 0 289.379 0.402 40 0 CCABRO CNC(=O)[C@]12C[N@H+](C)C[C@H]1N(c1ncccn1)CCC2 ZINC000096251120 349619441 /nfs/dbraw/zinc/61/94/41/349619441.db2.gz OKNKSWHYTIDFOI-BXUZGUMPSA-N 1 0 275.356 0.123 40 0 CCABRO [NH3+][C@]12CCN(C(=O)OCc3ccccc3)[C@H]1CC(=O)N2 ZINC000097758882 349648110 /nfs/dbraw/zinc/64/81/10/349648110.db2.gz FAPDWHJYURETBM-FZMZJTMJSA-N 1 0 275.308 0.572 40 0 CCABRO CNC(=O)[C@H]1CCCN([C@H](C[NH3+])C(F)(F)F)C1 ZINC000110768519 349763681 /nfs/dbraw/zinc/76/36/81/349763681.db2.gz ZOMAYVSAGWWQNG-JGVFFNPUSA-N 1 0 253.268 0.334 40 0 CCABRO CCc1ccc(CNC(=O)C(=O)NCC[NH+](C)C)cc1 ZINC000408708090 529646402 /nfs/dbraw/zinc/64/64/02/529646402.db2.gz UTHQDOUWAMOGRE-UHFFFAOYSA-N 1 0 277.368 0.543 40 0 CCABRO COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1 ZINC000001605460 347957831 /nfs/dbraw/zinc/95/78/31/347957831.db2.gz VCZANKJSRYTJDN-STQMWFEESA-N 1 0 276.336 0.639 40 0 CCABRO CCC[N@@H+]1CC[C@@H]2NC(=O)C(C(=O)OC)=C[C@H]2C1 ZINC000253495320 352536323 /nfs/dbraw/zinc/53/63/23/352536323.db2.gz GEVVZRAVWXQQDW-ONGXEEELSA-N 1 0 252.314 0.316 40 0 CCABRO O=Cc1ccccc1OCCCN1CC[NH+](CCO)CC1 ZINC000019798067 348070774 /nfs/dbraw/zinc/07/07/74/348070774.db2.gz NMAXZNKDOAOGEH-UHFFFAOYSA-N 1 0 292.379 0.878 40 0 CCABRO CCC(CC)O[C@@H]1C=C(C(=O)OC)C[C@H]([NH3+])[C@H]1NC(C)=O ZINC000036451498 348167703 /nfs/dbraw/zinc/16/77/03/348167703.db2.gz HQFJHRGEFIDLDI-BFHYXJOUSA-N 1 0 298.383 0.895 40 0 in-man CCABRO C[N@@H+]1CCC[C@@H](C(=O)NCCCn2ccnc2)C1 ZINC000081223292 349251019 /nfs/dbraw/zinc/25/10/19/349251019.db2.gz KWCFINWZDNNTQR-GFCCVEGCSA-N 1 0 250.346 0.731 40 0 CCABRO O=C(c1cnccn1)N1CCOC2(CC[NH2+]CC2)C1 ZINC000107193238 186162303 /nfs/dbraw/zinc/16/23/03/186162303.db2.gz GKZSTJJTGGQYNS-UHFFFAOYSA-N 1 0 262.313 0.071 40 0 CCABRO CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1C[NH3+] ZINC000218134426 351954978 /nfs/dbraw/zinc/95/49/78/351954978.db2.gz WBZVGYFMHCTZCN-JFUSQASVSA-N 1 0 269.322 0.501 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1([NH3+])CO ZINC000218497958 351958970 /nfs/dbraw/zinc/95/89/70/351958970.db2.gz XMJWYDCUERUNGV-AXFHLTTASA-N 1 0 259.302 0.026 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)C[NH3+] ZINC000218555821 351959884 /nfs/dbraw/zinc/95/98/84/351959884.db2.gz LVATTWMCPHVLCD-TUAOUCFPSA-N 1 0 288.800 0.897 40 0 CCABRO C[NH+]1CCC(O)(c2csc(CN3CCOCC3)n2)CC1 ZINC000225467968 352006378 /nfs/dbraw/zinc/00/63/78/352006378.db2.gz HVAOJPNZIUKTDS-UHFFFAOYSA-N 1 0 297.424 0.889 40 0 biogenic,in-vitro CCABRO CN1C[C@H](C(=O)N2CC[N@@H+]3CCCC[C@H]3C2)CC1=O ZINC000245240303 352317450 /nfs/dbraw/zinc/31/74/50/352317450.db2.gz QPKBBDICFQIPDY-NEPJUHHUSA-N 1 0 265.357 0.161 40 0 CCABRO CN(Cc1ccccn1)C(=O)C[C@H]1C[NH2+]Cc2ccnn21 ZINC000248089795 352431672 /nfs/dbraw/zinc/43/16/72/352431672.db2.gz FFXAMWQPGFMCJR-AWEZNQCLSA-N 1 0 285.351 0.971 40 0 CCABRO C[NH2+]CC1(O)CCN(c2cccc3nccn32)CC1 ZINC000257260916 352552263 /nfs/dbraw/zinc/55/22/63/352552263.db2.gz LFAZWXRXQDOHRG-UHFFFAOYSA-N 1 0 260.341 0.885 40 0 CCABRO CS(=O)(=O)N[C@@H]1C[N@@H+](C2CCCCCC2)C[C@H]1O ZINC000257294881 352553082 /nfs/dbraw/zinc/55/30/82/352553082.db2.gz QWCQLYSDOZDFHB-VXGBXAGGSA-N 1 0 276.402 0.304 40 0 CCABRO CN(C)c1cccc(CNC(=O)N2CCC[N@H+](C)CC2)n1 ZINC000270059552 352900364 /nfs/dbraw/zinc/90/03/64/352900364.db2.gz PZPLBYBUBIWPLC-UHFFFAOYSA-N 1 0 291.399 0.995 40 0 CCABRO O=C(NCc1ccco1)[C@@H]1C[NH2+][C@@H]2CCO[C@@H]2C1 ZINC000306142386 354172953 /nfs/dbraw/zinc/17/29/53/354172953.db2.gz WYFGRXGCTCGUNQ-MVWJERBFSA-N 1 0 250.298 0.663 40 0 CCABRO Cn1cc(C[C@@H]2[NH2+]CC[C@H]2N2CCOCC2)cn1 ZINC000306128961 354172971 /nfs/dbraw/zinc/17/29/71/354172971.db2.gz HPKLGPDVNOSKJY-QWHCGFSZSA-N 1 0 250.346 0.025 40 0 CCABRO CC[C@H](CO)[NH2+]C[C@H](O)COc1ccc(C(C)=O)cc1 ZINC000002684799 169820159 /nfs/dbraw/zinc/82/01/59/169820159.db2.gz BJZSKZVIWNGLGH-KGLIPLIRSA-N 1 0 281.352 0.989 40 0 CCABRO C[N@H+](CCCO)C1CCN(Cc2csnn2)CC1 ZINC000330366841 354331184 /nfs/dbraw/zinc/33/11/84/354331184.db2.gz DFCLTKHDDBGBJW-UHFFFAOYSA-N 1 0 270.402 0.817 40 0 CCABRO CNc1cc(-c2ccccn2)nc(NCC[NH+](C)C)n1 ZINC000329009094 202150093 /nfs/dbraw/zinc/15/00/93/202150093.db2.gz LVOAFXBQPUUNQQ-UHFFFAOYSA-N 1 0 272.356 0.398 40 0 CCABRO CNc1cc(C(F)(F)F)nc(NCCC[NH+](C)C)n1 ZINC000329033738 202162323 /nfs/dbraw/zinc/16/23/23/202162323.db2.gz QVLXEYUGGJFDCH-UHFFFAOYSA-N 1 0 277.294 0.745 40 0 CCABRO C[N@@H+]1C[C@@H](CO)CC12CN(C(=O)Cc1ccco1)C2 ZINC000585094005 359246023 /nfs/dbraw/zinc/24/60/23/359246023.db2.gz YBOIEZQDGRNSMB-NSHDSACASA-N 1 0 264.325 0.347 40 0 CCABRO OC[C@H]1CCn2nccc2C[N@@H+]1CC1=CCCOC1 ZINC000585098097 359248324 /nfs/dbraw/zinc/24/83/24/359248324.db2.gz UDGWDHUJLVSYCJ-CQSZACIVSA-N 1 0 263.341 0.796 40 0 CCABRO O=C(NCC[C@H]1C[NH2+]Cc2ccnn21)c1ccco1 ZINC000585112446 359250794 /nfs/dbraw/zinc/25/07/94/359250794.db2.gz QTRMVMLCVXEDHT-JTQLQIEISA-N 1 0 260.297 0.941 40 0 CCABRO O=C(C1CC=CC1)N1CCO[C@@]2(CCC[NH2+]C2)C1 ZINC000096049045 283753089 /nfs/dbraw/zinc/75/30/89/283753089.db2.gz OSUHCVWIMBAPOR-CQSZACIVSA-N 1 0 250.342 0.934 40 0 CCABRO c1cnc(Nc2cncc([C@H]3C[NH2+]CCO3)n2)nc1 ZINC000257218875 190014156 /nfs/dbraw/zinc/01/41/56/190014156.db2.gz DERIOGHDMVZBIG-SNVBAGLBSA-N 1 0 258.285 0.671 40 0 CCABRO CC(=O)N[C@H]1CC[N@H+](Cc2cccn2C)CC[C@@H]1O ZINC000257223886 190014501 /nfs/dbraw/zinc/01/45/01/190014501.db2.gz DZJCOZMLELKIBD-KBPBESRZSA-N 1 0 265.357 0.487 40 0 CCABRO O=C(CN1CC[NH2+]C[C@@H]1c1ccccc1)N1CCOCC1 ZINC000257226741 190015152 /nfs/dbraw/zinc/01/51/52/190015152.db2.gz FLYBBNBOBNHASJ-OAHLLOKOSA-N 1 0 289.379 0.492 40 0 CCABRO O=C(c1cc([C@H]2CCCC[NH2+]2)[nH]n1)N1CCOCC1 ZINC000257225044 190015292 /nfs/dbraw/zinc/01/52/92/190015292.db2.gz FEOIGMNINUYIGO-SNVBAGLBSA-N 1 0 264.329 0.697 40 0 CCABRO CN(C)C(=O)[C@@H]1CN(Cc2cncs2)CC[N@H+](C)C1 ZINC000257246066 190019030 /nfs/dbraw/zinc/01/90/30/190019030.db2.gz ISHWEDABRQPERF-NSHDSACASA-N 1 0 282.413 0.595 40 0 CCABRO CC(=O)N1CCO[C@@](C)(C(=O)NCCC[NH+]2CCCC2)C1 ZINC000257247587 190019444 /nfs/dbraw/zinc/01/94/44/190019444.db2.gz IZPDKEWUYVCFAW-OAHLLOKOSA-N 1 0 297.399 0.226 40 0 CCABRO C[N@@H+]1CCN(Cc2cccc(F)c2F)C[C@H](C(N)=O)C1 ZINC000257250466 190020115 /nfs/dbraw/zinc/02/01/15/190020115.db2.gz JMPUQTDTLIWNSM-LLVKDONJSA-N 1 0 283.322 0.814 40 0 CCABRO CC(=O)N1CCc2nnc([C@@H]3CCCC[NH2+]3)n2CC1 ZINC000257266694 190022989 /nfs/dbraw/zinc/02/29/89/190022989.db2.gz MEBURNBBSGQTTC-NSHDSACASA-N 1 0 263.345 0.497 40 0 CCABRO O=C(N[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O)c1cncnc1 ZINC000257267919 190023205 /nfs/dbraw/zinc/02/32/05/190023205.db2.gz MJKSCAPTWLUMJC-JHJVBQTASA-N 1 0 276.340 0.194 40 0 CCABRO CN(C(=O)c1cnco1)[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257258176 190021688 /nfs/dbraw/zinc/02/16/88/190021688.db2.gz KSRQGHLEMABVGC-NQBHXWOUSA-N 1 0 279.340 0.734 40 0 CCABRO Cc1ncncc1C(=O)N[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257287125 190026651 /nfs/dbraw/zinc/02/66/51/190026651.db2.gz POQHUSCDQUYHQG-MGPQQGTHSA-N 1 0 290.367 0.503 40 0 CCABRO O=C(c1cccc(F)c1)N1CC[C@H]2C[N@@H+](CCO)C[C@H]21 ZINC000096246079 256832689 /nfs/dbraw/zinc/83/26/89/256832689.db2.gz JOGIBHVKWLSKAH-GXTWGEPZSA-N 1 0 278.327 0.964 40 0 CCABRO NC(=O)[C@H](CCCNC(=[NH2+])CF)NC(=O)c1ccccc1 ZINC000035878899 388837532 /nfs/dbraw/zinc/83/75/32/388837532.db2.gz OLFDULIIJWCYCK-NSHDSACASA-N 1 0 294.330 0.587 40 0 in-vitro CCABRO O=C(c1conc1C1CC[NH2+]CC1)N1CCOCC1 ZINC000072208457 388959659 /nfs/dbraw/zinc/95/96/59/388959659.db2.gz YHFOCAPQZOGXTC-UHFFFAOYSA-N 1 0 265.313 0.614 40 0 CCABRO CC(C)n1ncc(N2CC[NH2+]CC2)c(Cl)c1=O ZINC000062701981 388938577 /nfs/dbraw/zinc/93/85/77/388938577.db2.gz JHJAKVZALKKWJN-UHFFFAOYSA-N 1 0 256.737 0.887 40 0 CCABRO CNc1ncc(C[NH2+]CCCN2CCCC2=O)cn1 ZINC000062717492 388939831 /nfs/dbraw/zinc/93/98/31/388939831.db2.gz KLEPSSKYQIIHSB-UHFFFAOYSA-N 1 0 263.345 0.620 40 0 CCABRO CN(C(=O)C[NH3+])[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079390801 388995135 /nfs/dbraw/zinc/99/51/35/388995135.db2.gz RUDYSANJCHECHC-SECBINFHSA-N 1 0 257.334 0.413 40 0 CCABRO CCN(C(=O)C[NH3+])[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079390848 388995239 /nfs/dbraw/zinc/99/52/39/388995239.db2.gz SYRZVUDDGJEZBD-SNVBAGLBSA-N 1 0 271.361 0.803 40 0 CCABRO CC(=O)N(C1CC1)C1CCN(C(=O)[C@H](C)[NH3+])CC1 ZINC000079417782 388996006 /nfs/dbraw/zinc/99/60/06/388996006.db2.gz UWHDJABMMBCSAP-VIFPVBQESA-N 1 0 253.346 0.336 40 0 CCABRO C[C@H]([NH3+])C(=O)N1CCC[C@H](NC(=O)OC(C)(C)C)C1 ZINC000079409475 388996034 /nfs/dbraw/zinc/99/60/34/388996034.db2.gz HHXSUEKIFZAWHQ-UWVGGRQHSA-N 1 0 271.361 0.849 40 0 CCABRO CN(C)C(=O)N[C@@H]1C[N@@H+](C2CCOCC2)[C@@H]2CCCO[C@H]12 ZINC000096185862 389048246 /nfs/dbraw/zinc/04/82/46/389048246.db2.gz VIPKYRTVXWYYIV-MGPQQGTHSA-N 1 0 297.399 0.668 40 0 CCABRO CNC(=O)[C@H]1C[C@@H]2C[N@H+](Cc3ccsc3)C[C@@H]2N1C ZINC000096182477 389048308 /nfs/dbraw/zinc/04/83/08/389048308.db2.gz KXYVDCAMLOHQMF-UPJWGTAASA-N 1 0 279.409 0.999 40 0 CCABRO Cc1nc(N2CCOCC2)nc2c1COC[C@@]21CC[NH2+]C1 ZINC000096244583 389056126 /nfs/dbraw/zinc/05/61/26/389056126.db2.gz BPNNJYOKKYQAND-HNNXBMFYSA-N 1 0 290.367 0.383 40 0 CCABRO O=S1(=O)Cc2cnc(NCC3CC3)nc2[C@H]2C[NH2+]C[C@H]21 ZINC000096251930 389056877 /nfs/dbraw/zinc/05/68/77/389056877.db2.gz NPXKKROOQFUBIK-WDEREUQCSA-N 1 0 294.380 0.282 40 0 CCABRO CCNC(=O)[C@H]1CC[NH2+]C[C@H]1NC(=O)OC(C)(C)C ZINC000096510347 389062036 /nfs/dbraw/zinc/06/20/36/389062036.db2.gz NOBAGEUEQWTVSL-VHSXEESVSA-N 1 0 271.361 0.625 40 0 CCABRO CCS(=O)(=O)[C@@H](CO)[C@H]([NH3+])c1cccc(C)c1 ZINC000096525269 389064505 /nfs/dbraw/zinc/06/45/05/389064505.db2.gz CJUHIMJDKXFBQB-NWDGAFQWSA-N 1 0 257.355 0.790 40 0 CCABRO CN(Cc1ccccn1)C(=O)C1=NO[C@]2(C1)CCC[NH2+]C2 ZINC000306138309 389090260 /nfs/dbraw/zinc/09/02/60/389090260.db2.gz RUSLGJSUCAFACM-HNNXBMFYSA-N 1 0 288.351 0.939 40 0 CCABRO CN(C)C(=O)N1CC[N@@H+]2C[C@H](OCC3CC3)C[C@H]2C1 ZINC000306134736 389090307 /nfs/dbraw/zinc/09/03/07/389090307.db2.gz NWTFFHSNFADDTI-QWHCGFSZSA-N 1 0 267.373 0.853 40 0 CCABRO C[N@@H+]1CCO[C@H]2CN(C(=O)c3ccno3)CC[C@H]2C1 ZINC000247965563 389243155 /nfs/dbraw/zinc/24/31/55/389243155.db2.gz HOWGFDSSVBDTLI-JQWIXIFHSA-N 1 0 265.313 0.467 40 0 CCABRO C[NH+](C)C[C@H]1CN(S(=O)(=O)C2CC2)Cc2cncn21 ZINC000248113540 389243871 /nfs/dbraw/zinc/24/38/71/389243871.db2.gz KWQCYOFYFJLHLM-NSHDSACASA-N 1 0 284.385 0.294 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1([NH3+])CO ZINC000252515162 389264795 /nfs/dbraw/zinc/26/47/95/389264795.db2.gz HRSUERBBNBWIPD-QJPTWQEYSA-N 1 0 273.329 0.416 40 0 CCABRO O[C@H]1[C@@H](O)C[C@H]2CC[N@@H+]3Cc4cc5c(cc4[C@H]1[C@H]23)OCO5 ZINC000003650294 285371559 /nfs/dbraw/zinc/37/15/59/285371559.db2.gz VJILFEGOWCJNIK-SUUFQMHISA-N 1 0 289.331 0.829 40 0 CCABRO CCCC[N@H+](C)C[C@@H]1OC[C@H](NCc2nccn2C)[C@H]1O ZINC000514289117 390466336 /nfs/dbraw/zinc/46/63/36/390466336.db2.gz OWNCBUUDNMRCPU-KCQAQPDRSA-N 1 0 296.415 0.370 40 0 biogenic,in-vitro CCABRO C[NH+](C)CCCNC(=O)C(=O)NCc1ccccc1 ZINC000008091122 170318728 /nfs/dbraw/zinc/31/87/28/170318728.db2.gz MECPCWFQLAHMDO-UHFFFAOYSA-N 1 0 263.341 0.371 40 0 CCABRO O[C@@H]1CCCC[C@@H]1[NH2+]CCN[C@@H]1CCCC[C@@H]1O ZINC000022584140 171392454 /nfs/dbraw/zinc/39/24/54/171392454.db2.gz ZVJVIJLBSOROFT-LVEBTZEWSA-N 1 0 256.390 0.773 40 0 CCABRO Cc1nn(-c2ccccc2)c2nnc(OCC[NH3+])nc12 ZINC000068602652 175812163 /nfs/dbraw/zinc/81/21/63/175812163.db2.gz JXVGIPOHLWIAIX-UHFFFAOYSA-N 1 0 270.296 0.856 40 0 CCABRO NC(=O)CNc1cc(CC[C@@H]2CCCC[NH2+]2)ncn1 ZINC000072386746 176391987 /nfs/dbraw/zinc/39/19/87/176391987.db2.gz XQNQDLAVVLGOJN-JTQLQIEISA-N 1 0 263.345 0.449 40 0 CCABRO COCCOC[C@]1(C[NH2+]CC2CC2)C[C@@H](O)[C@@H](O)C1 ZINC000107430833 292593009 /nfs/dbraw/zinc/59/30/09/292593009.db2.gz XYHCAKGXENVIBM-BTTYYORXSA-N 1 0 273.373 0.151 40 0 biogenic,in-vitro CCABRO Cc1cc(=O)oc2cc(NC(=O)[C@H]3C[C@H](O)C[NH2+]3)ccc12 ZINC000002517184 544417632 /nfs/dbraw/zinc/41/76/32/544417632.db2.gz PCWCKAVECMRKHV-CMPLNLGQSA-N 1 0 288.303 0.763 40 0 CCABRO CC(C)(C)OC(=O)N[C@@H]1CCCC[C@H]1NC(=O)C[NH3+] ZINC000083318342 260189045 /nfs/dbraw/zinc/18/90/45/260189045.db2.gz JMOMHGOKJCMSLB-NXEZZACHSA-N 1 0 271.361 0.897 40 0 CCABRO CNC(=O)c1cnn2c1nccc2[C@@H]1CCCC[NH2+]1 ZINC000257239266 277019195 /nfs/dbraw/zinc/01/91/95/277019195.db2.gz HOPZNWUSYDFSRH-JTQLQIEISA-N 1 0 259.313 0.904 40 0 CCABRO C[N@H+]1C[C@@H](NC(=O)c2ccncc2)[C@H]2OCCC[C@H]2C1 ZINC000097953482 277194132 /nfs/dbraw/zinc/19/41/32/277194132.db2.gz KBPSBFIGVFKZLU-MJBXVCDLSA-N 1 0 275.352 0.921 40 0 CCABRO CNC(=O)c1cnn2c1nccc2[C@H]1CCCC[NH2+]1 ZINC000257239267 277261927 /nfs/dbraw/zinc/26/19/27/277261927.db2.gz HOPZNWUSYDFSRH-SNVBAGLBSA-N 1 0 259.313 0.904 40 0 CCABRO CC(=O)N(C(C)C)C1CCN(C(=O)[C@H](C)[NH3+])CC1 ZINC000079417709 277956385 /nfs/dbraw/zinc/95/63/85/277956385.db2.gz QNGMMRDYIVPUDM-JTQLQIEISA-N 1 0 255.362 0.582 40 0 CCABRO CC[NH+](CC)CCCN1CC(=O)N2CCCCN2C(=O)C1 ZINC000001579207 279094230 /nfs/dbraw/zinc/09/42/30/279094230.db2.gz GHCJCMPOUJQGRM-UHFFFAOYSA-N 1 0 296.415 0.400 40 0 CCABRO CN(C)C(=O)N1CCO[C@H]2[C@H](OCC[NH+](C)C)CC[C@@H]21 ZINC000096041501 289170782 /nfs/dbraw/zinc/17/07/82/289170782.db2.gz WSXZRLVLEPMJJS-YNEHKIRRSA-N 1 0 285.388 0.478 40 0 CCABRO [NH3+][C@H]1CCc2c(ccc(=O)n2CCN2CCCC2=O)C1 ZINC000306136688 295341367 /nfs/dbraw/zinc/34/13/67/295341367.db2.gz QAFRUIPUPZTZEQ-LBPRGKRZSA-N 1 0 275.352 0.287 40 0 CCABRO COc1ccc(N2CC[C@H](C[NH3+])S2(=O)=O)c(OC)c1 ZINC000260778593 328069015 /nfs/dbraw/zinc/06/90/15/328069015.db2.gz RSSFGCUWVVASGV-SNVBAGLBSA-N 1 0 286.353 0.571 40 0 CCABRO O=C(N[C@@H]1C[NH2+]C[C@@H]1CO)OCc1ccccc1 ZINC000199784869 567048919 /nfs/dbraw/zinc/04/89/19/567048919.db2.gz SXLRAXWZYSBSDY-VXGBXAGGSA-N 1 0 250.298 0.493 40 0 CCABRO O[C@@H]1[C@@H](n2ccnc2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]C1CCCC1 ZINC000952844733 841564515 /nfs/dbraw/zinc/56/45/15/841564515.db2.gz HVLVBYIJGYHLCA-XGFWRYKXSA-N 1 0 279.340 0.441 40 0 biogenic,in-vitro CCABRO C[NH+](C)CCNC(=O)c1ccc(NS(C)(=O)=O)cc1 ZINC000096006249 185063410 /nfs/dbraw/zinc/06/34/10/185063410.db2.gz VPJYLXBTDVWZKI-UHFFFAOYSA-N 1 0 285.369 0.350 40 0 CCABRO O=S(=O)(c1ccccc1F)N1C[C@@H]2C[C@H]1C[NH2+]2 ZINC000096058527 185079178 /nfs/dbraw/zinc/07/91/78/185079178.db2.gz CGQMASYZAQFPCN-IUCAKERBSA-N 1 0 256.302 0.561 40 0 CCABRO CNC(=O)[C@@H]1CCO[C@@H]2CC[N@H+](Cc3cnn(C)c3)C[C@H]21 ZINC000096058277 185079273 /nfs/dbraw/zinc/07/92/73/185079273.db2.gz WMWOHYDQGBXMBI-HZSPNIEDSA-N 1 0 292.383 0.393 40 0 CCABRO Cn1cc(C[C@H]2[C@H](O)CC[N@@H+]2Cc2cccnc2)cn1 ZINC000096061620 185082304 /nfs/dbraw/zinc/08/23/04/185082304.db2.gz BVBUCJBBEPGFKO-LSDHHAIUSA-N 1 0 272.352 0.993 40 0 CCABRO CS(=O)(=O)N1C[C@H]2C[N@H+](Cc3cccnc3)C[C@H]2C1 ZINC000096063647 185084011 /nfs/dbraw/zinc/08/40/11/185084011.db2.gz ZTEOWBOJKYRZGH-BETUJISGSA-N 1 0 281.381 0.405 40 0 CCABRO c1cnc(NC[C@@H]2CO[C@]3(C2)C[NH2+]CCOC3)cn1 ZINC000096078485 185088970 /nfs/dbraw/zinc/08/89/70/185088970.db2.gz JFZWVWXIZGDYGZ-DGCLKSJQSA-N 1 0 264.329 0.284 40 0 CCABRO CS(=O)(=O)NCc1ncn2c1C[N@H+](CC1CC1)CCC2 ZINC000096084666 185092691 /nfs/dbraw/zinc/09/26/91/185092691.db2.gz HMLVKACLRDIEJS-UHFFFAOYSA-N 1 0 298.412 0.548 40 0 CCABRO C[N@@H+]1CCO[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@@H]2C1 ZINC000096107933 185099639 /nfs/dbraw/zinc/09/96/39/185099639.db2.gz OXBXUUDWCJRNJH-WCQYABFASA-N 1 0 297.380 0.033 40 0 CCABRO CN1CC(=O)N(c2cccc(F)c2)C[C@]12CC[NH2+]C2 ZINC000096237883 349618333 /nfs/dbraw/zinc/61/83/33/349618333.db2.gz HXOOWSOLQJOOTE-CQSZACIVSA-N 1 0 263.316 0.836 40 0 CCABRO CNC(=O)[C@H]1C[C@@H]2C[N@H+](Cc3ccncc3)C[C@@H]2N1C ZINC000096182493 349617667 /nfs/dbraw/zinc/61/76/67/349617667.db2.gz GOOUEKHPCWIYFH-MCIONIFRSA-N 1 0 274.368 0.332 40 0 CCABRO O[C@@H]1C=C2[C@H]3C[N@H+](Cc4cc5c(cc43)OCO5)[C@H]2C[C@H]1O ZINC000000900871 347952600 /nfs/dbraw/zinc/95/26/00/347952600.db2.gz JKZMYBLUKAMPKM-IGQOVBAYSA-N 1 0 287.315 0.749 40 0 biogenic,in-vitro CCABRO C[NH+](C)CCNc1c2c(nc3nnnn31)CCCC2 ZINC000004516990 347996020 /nfs/dbraw/zinc/99/60/20/347996020.db2.gz WNSXABXAZGZTES-UHFFFAOYSA-N 1 0 261.333 0.372 40 0 CCABRO C[C@@H]1C[C@H](C)C[N@@H+](CCNC(=O)Cc2nonc2N)C1 ZINC000019462562 348062838 /nfs/dbraw/zinc/06/28/38/348062838.db2.gz ZJNZYUSBGRXQOL-AOOOYVTPSA-N 1 0 281.360 0.288 40 0 CCABRO Cc1cnnn1C[C@@H]1CC[C@@H]2[C@H]1OCC[N@@H+]2CCO ZINC000253599250 352537156 /nfs/dbraw/zinc/53/71/56/352537156.db2.gz ONHNEPGXTGKDHL-XQQFMLRXSA-N 1 0 266.345 0.058 40 0 CCABRO O[C@H]1C[C@@H]2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@H]23)[C@@H]1O)OCO5 ZINC000086021269 349337907 /nfs/dbraw/zinc/33/79/07/349337907.db2.gz VJILFEGOWCJNIK-UPQXFOSJSA-N 1 0 289.331 0.829 40 0 biogenic CCABRO COC[C@@]1(C[NH2+]Cc2nccs2)C[C@@H](O)[C@@H](O)C1 ZINC000107430766 186174538 /nfs/dbraw/zinc/17/45/38/186174538.db2.gz YGKSONJVWUMAKC-IAZYJMLFSA-N 1 0 272.370 0.381 40 0 biogenic,in-vitro CCABRO CN(C)C(=O)N1CC[C@@H]2[C@H]1CC[N@@H+]2Cc1cnn(C)c1 ZINC000107768329 186190116 /nfs/dbraw/zinc/19/01/16/186190116.db2.gz VFNKVIWFLJRJLD-CHWSQXEVSA-N 1 0 277.372 0.750 40 0 CCABRO Cn1nccc1C[NH+]1CCC2(CCCNC2=O)CC1 ZINC000108530548 186222092 /nfs/dbraw/zinc/22/20/92/186222092.db2.gz UZDGCVGBBMXKOZ-UHFFFAOYSA-N 1 0 262.357 0.912 40 0 CCABRO CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C[NH3+])CO)cc1 ZINC000218402567 351958184 /nfs/dbraw/zinc/95/81/84/351958184.db2.gz VAVKNMQOGSZKHT-IHRRRGAJSA-N 1 0 283.393 0.697 40 0 CCABRO CNC(=O)C(C)(C)N1CCC[C@H]1C(=O)N1CCC1 ZINC000225403146 352003673 /nfs/dbraw/zinc/00/36/73/352003673.db2.gz PIQMGWWLMPLGBH-JTQLQIEISA-N 1 0 253.346 0.208 40 0 biogenic,in-vitro CCABRO O=C(NC[C@@H]1CC[C@H]2[NH2+]CCO[C@H]21)c1ccco1 ZINC000247463134 352416257 /nfs/dbraw/zinc/41/62/57/352416257.db2.gz BQSNSVHNVGFPOD-UMNHJUIQSA-N 1 0 250.298 0.776 40 0 CCABRO O=C(C[C@H]1C[NH2+]Cc2ccnn21)NCc1ccccn1 ZINC000247846259 352426187 /nfs/dbraw/zinc/42/61/87/352426187.db2.gz HFGMBKGKRVOIGB-ZDUSSCGKSA-N 1 0 271.324 0.629 40 0 CCABRO C[N@@H+]1C[C@@H]2CN(C(=O)C3CCOCC3)CCN2C(C)(C)C1 ZINC000253408603 283207236 /nfs/dbraw/zinc/20/72/36/283207236.db2.gz YIQWELKZOMKYFB-CQSZACIVSA-N 1 0 295.427 0.650 40 0 biogenic,in-vitro CCABRO [NH3+]CCC(=O)N1CC[C@H](Cc2ccccc2F)[C@@H](O)C1 ZINC000585276750 359258254 /nfs/dbraw/zinc/25/82/54/359258254.db2.gz DMIPRNZTQGUNRJ-OCCSQVGLSA-N 1 0 280.343 0.926 40 0 CCABRO C[NH+](C)C[C@@H]1CO[C@@H]2CN(C(=O)CC3CC3)C[C@H]12 ZINC000585094077 359245862 /nfs/dbraw/zinc/24/58/62/359245862.db2.gz AJURPJNZZCEBJU-JHJVBQTASA-N 1 0 252.358 0.822 40 0 CCABRO CCS(=O)(=O)N1CC2(C1)C[C@@H](CO)C[N@@H+]2CC1CC1 ZINC000585093870 359246333 /nfs/dbraw/zinc/24/63/33/359246333.db2.gz LTUVLWIGLUZMJP-GFCCVEGCSA-N 1 0 288.413 0.115 40 0 CCABRO C[N@@H+]1C[C@H](CO)CC12CN(c1ncc(F)cn1)C2 ZINC000585093912 359246543 /nfs/dbraw/zinc/24/65/43/359246543.db2.gz PEJJPLFIBBFKCH-SECBINFHSA-N 1 0 252.293 0.119 40 0 CCABRO COC[C@H]1C[N@H+](C)C2(CN(c3ncc(F)cn3)C2)C1 ZINC000585093909 359246620 /nfs/dbraw/zinc/24/66/20/359246620.db2.gz OWOHIBPOPTYWLQ-SNVBAGLBSA-N 1 0 266.320 0.773 40 0 CCABRO COC[C@@]1(CC(N)=O)C[N@@H+](C2CCCC2)CCO1 ZINC000585275220 359255926 /nfs/dbraw/zinc/25/59/26/359255926.db2.gz AQXNTLJTTIKMFB-CYBMUJFWSA-N 1 0 256.346 0.522 40 0 CCABRO [NH3+]CC(=O)N1CC[C@@](O)(COc2cccc(F)c2)C1 ZINC000585269486 359255989 /nfs/dbraw/zinc/25/59/89/359255989.db2.gz WIZDWMDJZZDKTC-ZDUSSCGKSA-N 1 0 268.288 0.127 40 0 CCABRO CNC(=O)[C@@]1(C)CN(C(=O)C[NH+]2CCC(C)CC2)CCO1 ZINC000257296845 283425998 /nfs/dbraw/zinc/42/59/98/283425998.db2.gz REOZDZAMASYNKO-OAHLLOKOSA-N 1 0 297.399 0.082 40 0 CCABRO COc1ccc(CN2CC[N@H+](C)C[C@@H](C(N)=O)C2)cc1 ZINC000257202221 190010981 /nfs/dbraw/zinc/01/09/81/190010981.db2.gz AKYZMAQMJAKJGT-CYBMUJFWSA-N 1 0 277.368 0.544 40 0 CCABRO C[NH2+]CC(=O)N1CCOC[C@@H]1CCc1nccnc1C ZINC000257217321 190013689 /nfs/dbraw/zinc/01/36/89/190013689.db2.gz CYLSXDARONCJQB-LBPRGKRZSA-N 1 0 278.356 0.164 40 0 CCABRO [NH3+]Cc1cn(-c2ccccc2C(=O)N2CCOCC2)cn1 ZINC000257229914 190016033 /nfs/dbraw/zinc/01/60/33/190016033.db2.gz FZZDXADLFVNPRY-UHFFFAOYSA-N 1 0 286.335 0.803 40 0 CCABRO O=C(N[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O)c1cncs1 ZINC000257219908 190014102 /nfs/dbraw/zinc/01/41/02/190014102.db2.gz DITPMTVWKYVZER-CKYFFXLPSA-N 1 0 281.381 0.861 40 0 CCABRO Cn1nccc1C(=O)N[C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257255364 190020750 /nfs/dbraw/zinc/02/07/50/190020750.db2.gz KHDZSOSMJSCFKT-YRGRVCCFSA-N 1 0 292.383 0.528 40 0 CCABRO NC(=O)C[N@@H+]1CCC[C@](O)(COc2ccc(F)cc2)CC1 ZINC000257246882 190019288 /nfs/dbraw/zinc/01/92/88/190019288.db2.gz IWGPYBIQORXFCJ-OAHLLOKOSA-N 1 0 296.342 0.907 40 0 CCABRO CC(C)n1nccc1CN1CC[N@H+](C)C[C@H](C(N)=O)C1 ZINC000257269652 190023602 /nfs/dbraw/zinc/02/36/02/190023602.db2.gz MQUHOEWMLBLRER-LBPRGKRZSA-N 1 0 279.388 0.313 40 0 CCABRO CC(C)C(=O)N[C@H]1CC[N@H+](Cc2cnn(C)c2)CC[C@@H]1O ZINC000257256823 190021715 /nfs/dbraw/zinc/02/17/15/190021715.db2.gz KNASTANEQRDSLT-KBPBESRZSA-N 1 0 294.399 0.518 40 0 CCABRO CCc1nc(-c2cncnc2[C@@H]2C[NH2+]CCO2)no1 ZINC000257263811 190022705 /nfs/dbraw/zinc/02/27/05/190022705.db2.gz LROHFNDNINKPOC-VIFPVBQESA-N 1 0 261.285 0.750 40 0 CCABRO CN(C(=O)c1ccncn1)[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257288473 190027003 /nfs/dbraw/zinc/02/70/03/190027003.db2.gz PUICKRCQPOYGJA-MGPQQGTHSA-N 1 0 290.367 0.536 40 0 CCABRO C[NH+](C)C[C@]1(O)CCN(C(=O)c2cc(C(C)(C)C)n[nH]2)C1 ZINC000257286141 190027200 /nfs/dbraw/zinc/02/72/00/190027200.db2.gz PKLMPDOGPXMCBS-OAHLLOKOSA-N 1 0 294.399 0.846 40 0 CCABRO Cc1cccnc1C[N@@H+]1CC[C@H]2OCC(=O)N(C)[C@H]2C1 ZINC000257291855 190027479 /nfs/dbraw/zinc/02/74/79/190027479.db2.gz QIWYRMZYIFWMFS-UONOGXRCSA-N 1 0 275.352 0.822 40 0 CCABRO CNC(=O)[C@@H]1CN(C(=O)Cc2cccs2)CC[N@H+](C)C1 ZINC000257275447 190024375 /nfs/dbraw/zinc/02/43/75/190024375.db2.gz NPLFERPUQWWQRW-NSHDSACASA-N 1 0 295.408 0.427 40 0 CCABRO COCc1nnc(C2CC[NH+]([C@@H]3COC[C@@H]3O)CC2)o1 ZINC000257313796 190031762 /nfs/dbraw/zinc/03/17/62/190031762.db2.gz UUEIELZHDFPAID-MNOVXSKESA-N 1 0 283.328 0.155 40 0 CCABRO Cc1noc(C)c1C(=O)N1[C@@H](CC(N)=O)CC[C@H]1C[NH3+] ZINC000257300531 190029931 /nfs/dbraw/zinc/02/99/31/190029931.db2.gz RUQKOQNYRRFONY-ZJUUUORDSA-N 1 0 280.328 0.099 40 0 CCABRO CC(=O)NCC(=O)N1CCC[C@]2(C)[NH2+]CCC[C@@H]12 ZINC000257318292 190032876 /nfs/dbraw/zinc/03/28/76/190032876.db2.gz VNGOMRWYHZGCPU-YPMHNXCESA-N 1 0 253.346 0.256 40 0 CCABRO Nc1nccnc1[C@H]1CN(C(=O)C[NH+]2CCCC2)CCO1 ZINC000257331151 190035704 /nfs/dbraw/zinc/03/57/04/190035704.db2.gz XRPOMYZLZXGFBM-LLVKDONJSA-N 1 0 291.355 0.055 40 0 CCABRO COCC(=O)N[C@@H]1C[N@H+](Cc2ccc(C)s2)C[C@H]1O ZINC000257343812 190037727 /nfs/dbraw/zinc/03/77/27/190037727.db2.gz ZUNCJMWYOBADQZ-VXGBXAGGSA-N 1 0 284.381 0.364 40 0 CCABRO O=c1c(-c2ccccc2)nnc2n1CC[C@@]21CC[NH2+]C1 ZINC000306136369 285204816 /nfs/dbraw/zinc/20/48/16/285204816.db2.gz PRLAQVMLFUMREC-OAHLLOKOSA-N 1 0 268.320 0.940 40 0 CCABRO CCOC(=O)c1c(C)[nH]c(C(=O)C[NH2+]CCCO)c1C ZINC000096305941 256839293 /nfs/dbraw/zinc/83/92/93/256839293.db2.gz DGBUXSXFKGCWMU-UHFFFAOYSA-N 1 0 282.340 0.963 40 0 CCABRO O=C(C[C@@H]1OC[C@H]2C[NH2+]CC[C@H]21)NCc1cccnc1 ZINC000096208443 256824191 /nfs/dbraw/zinc/82/41/91/256824191.db2.gz PFJGSXZQYQUYIJ-MCIONIFRSA-N 1 0 275.352 0.712 40 0 CCABRO [NH3+]C1CCN(S(=O)(=O)CCc2ccccc2)CC1 ZINC000020267741 388795685 /nfs/dbraw/zinc/79/56/85/388795685.db2.gz KEBRZFMROVDDDJ-UHFFFAOYSA-N 1 0 268.382 0.982 40 0 CCABRO COC(=O)C1=C(C)[C@](C(C)=O)(C(=O)OC)[C@H]2CC[C@@H]1[N@@H+]2C ZINC000031649009 388830750 /nfs/dbraw/zinc/83/07/50/388830750.db2.gz FUROGEMEBUZQHT-FIXISWKDSA-N 1 0 295.335 0.701 40 0 CCABRO [NH3+]Cc1cc2c(nc1N1CCNC(=O)C1)CCCC2 ZINC000043409491 388868564 /nfs/dbraw/zinc/86/85/64/388868564.db2.gz HLUKRWOJSKYOFQ-UHFFFAOYSA-N 1 0 260.341 0.355 40 0 CCABRO C[C@H](C[NH2+]CCN1CCOCC1)C(=O)OC(C)(C)C ZINC000047219049 388878575 /nfs/dbraw/zinc/87/85/75/388878575.db2.gz JUCJBTDPDNUPDG-GFCCVEGCSA-N 1 0 272.389 0.886 40 0 CCABRO CC(=O)N1CCC[C@H]1c1nnc2n1CC[N@@H+](C)CC2 ZINC000072372755 388961259 /nfs/dbraw/zinc/96/12/59/388961259.db2.gz XHEBCXYADSWYRY-NSHDSACASA-N 1 0 263.345 0.449 40 0 CCABRO C[C@H]([NH3+])C(=O)N1CC[C@@H](NC(=O)OCc2ccccc2)C1 ZINC000079412637 388995883 /nfs/dbraw/zinc/99/58/83/388995883.db2.gz LSCKWUPFKRUCGO-WCQYABFASA-N 1 0 291.351 0.861 40 0 CCABRO CC(=O)N(C[C@@H]1CCCCN1C(=O)[C@H](C)[NH3+])C1CC1 ZINC000079417796 388996305 /nfs/dbraw/zinc/99/63/05/388996305.db2.gz WLZQPEZVZSSWKH-GWCFXTLKSA-N 1 0 267.373 0.726 40 0 CCABRO CC(=O)N(C)[C@H]1CCCC[C@@H]1NC(=O)[C@@H]([NH3+])C(C)C ZINC000079417923 388997040 /nfs/dbraw/zinc/99/70/40/388997040.db2.gz WPTRVKASVHYJAX-AVGNSLFASA-N 1 0 269.389 0.875 40 0 CCABRO CSc1nccnc1CNC(=O)[C@@H]([NH3+])C(C)C ZINC000079435733 388997168 /nfs/dbraw/zinc/99/71/68/388997168.db2.gz SATABWBJTHIRPB-VIFPVBQESA-N 1 0 254.359 0.798 40 0 CCABRO C[C@H]1NC(=O)COC12CC[NH+](Cc1ccncc1)CC2 ZINC000096201480 389051412 /nfs/dbraw/zinc/05/14/12/389051412.db2.gz MXZCEYWGSSIAGJ-GFCCVEGCSA-N 1 0 275.352 0.951 40 0 CCABRO CC(C)C[N@@H+]1C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@H](C1)O2 ZINC000096253248 389057243 /nfs/dbraw/zinc/05/72/43/389057243.db2.gz RATRTIHHLWVWAM-HZSPNIEDSA-N 1 0 282.384 0.591 40 0 CCABRO CC(C)(C)CC(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCC2)[C@@H]1O ZINC000096296081 389058826 /nfs/dbraw/zinc/05/88/26/389058826.db2.gz AQTPRLNGAHRLHL-BZPMIXESSA-N 1 0 284.400 0.809 40 0 biogenic,in-vitro CCABRO [NH3+]CCn1ccn(Cc2cccc(F)c2)c(=O)c1=O ZINC000096517320 389063309 /nfs/dbraw/zinc/06/33/09/389063309.db2.gz BFEAJKVHTZWHIG-UHFFFAOYSA-N 1 0 263.272 0.156 40 0 CCABRO C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CC[NH2+]CC1 ZINC000096523432 389064004 /nfs/dbraw/zinc/06/40/04/389064004.db2.gz FRHRHZCLFOSXNH-VIFPVBQESA-N 1 0 271.361 0.768 40 0 CCABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])C[C@@H]1CS(C)(=O)=O ZINC000096525610 389064517 /nfs/dbraw/zinc/06/45/17/389064517.db2.gz KNLOGSRVAIWECG-KCJUWKMLSA-N 1 0 278.374 0.273 40 0 CCABRO CCS(=O)(=O)[C@@H](CO)[C@@H]([NH3+])c1ccccc1C ZINC000096525258 389064534 /nfs/dbraw/zinc/06/45/34/389064534.db2.gz GIVJOZGVHNWQCA-RYUDHWBXSA-N 1 0 257.355 0.790 40 0 CCABRO COC[C@H]1C[N@H+](CC2CCOCC2)Cc2nnn(C)c21 ZINC000096060640 389045364 /nfs/dbraw/zinc/04/53/64/389045364.db2.gz KFORPHUPTJMNOI-GFCCVEGCSA-N 1 0 280.372 0.787 40 0 CCABRO COC[C@]1(C[NH3+])[C@@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O ZINC000242437323 389202244 /nfs/dbraw/zinc/20/22/44/389202244.db2.gz BYZSVOQAKOQSBB-BFHYXJOUSA-N 1 0 299.392 0.797 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(N)C[NH3+] ZINC000242495762 389202286 /nfs/dbraw/zinc/20/22/86/389202286.db2.gz GPUAUKVOCDONPK-IJLUTSLNSA-N 1 0 288.800 0.897 40 0 CCABRO Cc1cccc(CNC(=O)C(=O)NCC[NH+](C)C)c1 ZINC000242791128 389202717 /nfs/dbraw/zinc/20/27/17/389202717.db2.gz DZTNADCUEWFGGI-UHFFFAOYSA-N 1 0 263.341 0.289 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(C[NH3+])CO ZINC000252515210 389264682 /nfs/dbraw/zinc/26/46/82/389264682.db2.gz HWPMWHINFHJELO-XQQFMLRXSA-N 1 0 287.356 0.664 40 0 CCABRO C[C@@H](CN1CCOCC1)[N@H+](C)Cc1cc(C(N)=O)cs1 ZINC000279384487 389570610 /nfs/dbraw/zinc/57/06/10/389570610.db2.gz JMVOPTOWPHVIHD-NSHDSACASA-N 1 0 297.424 1.000 40 0 CCABRO COCC(=O)N[C@H]1[C@H](c2cccs2)[NH2+]CC[C@@]1(C)O ZINC000514289908 390465821 /nfs/dbraw/zinc/46/58/21/390465821.db2.gz MOHFCZAQBTXCFD-RWMBFGLXSA-N 1 0 284.381 0.665 40 0 biogenic,in-vitro CCABRO C[C@@H]1CCCC[C@H]1NC(=O)C(=O)NCCC[NH+](C)C ZINC000170386411 533610461 /nfs/dbraw/zinc/61/04/61/533610461.db2.gz AMDWHIRLSNGZLL-VXGBXAGGSA-N 1 0 269.389 0.749 40 0 CCABRO C[NH+]1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC=O)CC1 ZINC000006871636 397372988 /nfs/dbraw/zinc/37/29/88/397372988.db2.gz QAXIVWJQFJXXOR-UHFFFAOYSA-N 1 0 275.312 0.176 40 0 CCABRO CCS(=O)(=O)N1Cc2nccn2C[C@H](C[NH+](C)C)C1 ZINC000096059191 286669470 /nfs/dbraw/zinc/66/94/70/286669470.db2.gz NOETUIRVZHUCBQ-NSHDSACASA-N 1 0 286.401 0.226 40 0 CCABRO COCCn1nnnc1CN1CC[NH+](C2CCCC2)CC1 ZINC000020140212 171027058 /nfs/dbraw/zinc/02/70/58/171027058.db2.gz YKCBZWLOZGURNW-UHFFFAOYSA-N 1 0 294.403 0.380 40 0 CCABRO Cc1nsc(-c2ccc([N-][n+]3cc[n+](C)cc3)nn2)n1 ZINC000059690448 175633010 /nfs/dbraw/zinc/63/30/10/175633010.db2.gz DVGRWBFDMTVKMW-UHFFFAOYSA-O 1 0 287.352 0.291 40 0 CCABRO Cc1nn(CCNC(=O)C2C[NH2+]C2)c(C)c1Cl ZINC000072344627 176373149 /nfs/dbraw/zinc/37/31/49/176373149.db2.gz IRVBQLCDWIJTCW-UHFFFAOYSA-N 1 0 256.737 0.489 40 0 CCABRO COCc1nc(C2CCN(C(=O)C[NH+](C)C)CC2)no1 ZINC000072364370 176379474 /nfs/dbraw/zinc/37/94/74/176379474.db2.gz WSQPNNWZCMMNIP-UHFFFAOYSA-N 1 0 282.344 0.484 40 0 CCABRO [NH3+][C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000041030293 260181489 /nfs/dbraw/zinc/18/14/89/260181489.db2.gz ZBVBUBJMJCNASA-VIFPVBQESA-N 1 0 265.338 0.559 40 0 CCABRO CC[C@H](CO)[NH2+]Cc1cnc(N2CCCC2)nc1 ZINC000062717797 262303007 /nfs/dbraw/zinc/30/30/07/262303007.db2.gz BNDCZBVTCBZVSU-GFCCVEGCSA-N 1 0 250.346 0.937 40 0 CCABRO c1nc2nc3c(c(N4CC[NH2+]CC4)n2n1)CCCC3 ZINC000005000458 275076710 /nfs/dbraw/zinc/07/67/10/275076710.db2.gz KQEBBKIXFWJHCT-UHFFFAOYSA-N 1 0 258.329 0.413 40 0 CCABRO C[NH+](C)CCOC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 ZINC000005352013 276791615 /nfs/dbraw/zinc/79/16/15/276791615.db2.gz CKCBIAGSBBVTDP-QGKZMRNZSA-N 1 0 253.298 0.289 40 0 CCABRO CN1C(=O)CCC[C@@H]2C[N@@H+](CC(=O)N3CCCC3)CC[C@H]21 ZINC000257229895 277006452 /nfs/dbraw/zinc/00/64/52/277006452.db2.gz FZXAMABLUBIKOO-ZIAGYGMSSA-N 1 0 293.411 0.942 40 0 CCABRO COc1cc2nc3n(c(=O)c2cc1OC)CC[NH2+]CC3 ZINC000072397758 277396273 /nfs/dbraw/zinc/39/62/73/277396273.db2.gz QPJLLJPAFAMLGD-UHFFFAOYSA-N 1 0 275.308 0.559 40 0 CCABRO CC(=O)N1CCC[C@@]2(C)[C@H]1CCCN2C(=O)C[NH+](C)C ZINC000257297665 278018267 /nfs/dbraw/zinc/01/82/67/278018267.db2.gz RIJBQOUEKKRFNO-HIFRSBDPSA-N 1 0 281.400 0.940 40 0 CCABRO Cc1cc(C)n(-c2cc(N3CC[NH2+]CC3)ncn2)n1 ZINC000217505544 280428846 /nfs/dbraw/zinc/42/88/46/280428846.db2.gz RMLNZYKROUXZCT-UHFFFAOYSA-N 1 0 258.329 0.689 40 0 CCABRO COc1ccccc1N1CC[C@H](C[NH3+])S1(=O)=O ZINC000260784107 328069212 /nfs/dbraw/zinc/06/92/12/328069212.db2.gz UUTJQKWLEJJMIK-SECBINFHSA-N 1 0 256.327 0.562 40 0 CCABRO C(CN1CCOCC1)CN1CC[NH2+][C@@H]2CCCC[C@H]21 ZINC000218828892 333136864 /nfs/dbraw/zinc/13/68/64/333136864.db2.gz FRFDEVZEFBXLLQ-HUUCEWRRSA-N 1 0 267.417 0.925 40 0 CCABRO CNC(=O)[C@H]1C[N@@H+](C(C)C)CCN1c1ncccn1 ZINC000247967756 334292292 /nfs/dbraw/zinc/29/22/92/334292292.db2.gz CDNVFRKOZCTRGY-LLVKDONJSA-N 1 0 263.345 0.122 40 0 CCABRO CC(C)CC[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cccn2)[C@H]1O ZINC000952844987 841565758 /nfs/dbraw/zinc/56/57/58/841565758.db2.gz XJGDFYHNUWMCIE-XGFWRYKXSA-N 1 0 281.356 0.545 40 0 biogenic,in-vitro CCABRO COCCO[C@@H]1C[C@H]2CN(Cc3nccn3C)CC[N@@H+]2C1 ZINC000096063747 185084755 /nfs/dbraw/zinc/08/47/55/185084755.db2.gz GHCJNXJJPVZIMW-UONOGXRCSA-N 1 0 294.399 0.342 40 0 CCABRO Cn1cc(C[C@H]2[C@@H](O)CC[N@@H+]2Cc2ccccn2)cn1 ZINC000096069943 185085712 /nfs/dbraw/zinc/08/57/12/185085712.db2.gz CJUOCDCZPOOONS-GJZGRUSLSA-N 1 0 272.352 0.993 40 0 CCABRO C[NH+](C)C[C@H]1OC[C@@H]2CCN(S(=O)(=O)C3CC3)C[C@@H]21 ZINC000096083117 282141113 /nfs/dbraw/zinc/14/11/13/282141113.db2.gz ZSFFDHJFTBOOGR-WCFLWFBJSA-N 1 0 288.413 0.377 40 0 CCABRO [NH3+]C[C@@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 ZINC000098091925 349653241 /nfs/dbraw/zinc/65/32/41/349653241.db2.gz VXIWZOWWQMRVRF-LLVKDONJSA-N 1 0 295.314 0.946 40 0 CCABRO CNC(=O)[C@@]12CCO[C@@H]1CC[N@H+](Cc1cc(C)on1)C2 ZINC000097953349 529912668 /nfs/dbraw/zinc/91/26/68/529912668.db2.gz PJGTUHGGMGJXOG-TZMCWYRMSA-N 1 0 279.340 0.710 40 0 CCABRO c1n[nH]nc1CN1CCOC[C@]2(CCC[NH2+]C2)C1 ZINC000306144980 201844951 /nfs/dbraw/zinc/84/49/51/201844951.db2.gz ZTWQWORHSVWBLU-LBPRGKRZSA-N 1 0 251.334 0.007 40 0 CCABRO CN(C)Cc1cc(C[C@@H]2CC[C@H](O)[C@@H](C[NH+](C)C)O2)no1 ZINC000085435911 179062237 /nfs/dbraw/zinc/06/22/37/179062237.db2.gz DETDSBPPPIDWGW-AEGPPILISA-N 1 0 297.399 0.749 40 0 biogenic,in-vitro CCABRO Cn1cc(Br)c(C(=O)NCCC[NH+](C)C)n1 ZINC000002807378 347973106 /nfs/dbraw/zinc/97/31/06/347973106.db2.gz DHVRWIIEHZSCRY-UHFFFAOYSA-N 1 0 289.177 0.864 40 0 CCABRO CNC(=O)[C@]1(C)CCC[N@H+](Cc2cnn(C)c2)C1 ZINC000019745918 348068595 /nfs/dbraw/zinc/06/85/95/348068595.db2.gz MOCBZENQPCFDTO-CYBMUJFWSA-N 1 0 250.346 0.768 40 0 CCABRO O=C(c1cccs1)N1CC2(CC[NH2+]CC2)OC(=O)N1 ZINC000019342615 348059731 /nfs/dbraw/zinc/05/97/31/348059731.db2.gz JCHDFPNSZKDYLX-UHFFFAOYSA-N 1 0 281.337 0.967 40 0 CCABRO CCOc1cc(N)ccc1C(=O)NC[C@@H]1C[NH2+]CCO1 ZINC000034125390 348148887 /nfs/dbraw/zinc/14/88/87/348148887.db2.gz FKGJGKAWROUGCH-NSHDSACASA-N 1 0 279.340 0.386 40 0 in-vitro CCABRO C[NH+]1CCN(CCNC(=O)c2ccc(Cl)nc2)CC1 ZINC000037980397 348220568 /nfs/dbraw/zinc/22/05/68/348220568.db2.gz FDUTVZUVKYMFQM-UHFFFAOYSA-N 1 0 282.775 0.712 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1([NH3+])CO ZINC000218147396 351955336 /nfs/dbraw/zinc/95/53/36/351955336.db2.gz IDXPQNKVDPHMQV-UPJWGTAASA-N 1 0 299.348 0.006 40 0 CCABRO C[C@@H]1c2nc(CC(=O)N3CCOCC3)cn2CC[N@H+]1C ZINC000248092037 352431570 /nfs/dbraw/zinc/43/15/70/352431570.db2.gz CHJCLLMUDQCMFZ-LLVKDONJSA-N 1 0 278.356 0.291 40 0 CCABRO CO[C@@H]1CCCC[C@@H](N(C)C(=O)C2CC[NH2+]CC2)[C@H]1O ZINC000257317365 352553127 /nfs/dbraw/zinc/55/31/27/352553127.db2.gz VJMKZTKMXSWXSZ-MGPQQGTHSA-N 1 0 284.400 0.763 40 0 CCABRO [NH3+]C[C@]1(CO)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217999748 303430587 /nfs/dbraw/zinc/43/05/87/303430587.db2.gz MBMASDBMXQUWKW-QWRGUYRKSA-N 1 0 275.757 0.823 40 0 CCABRO CN(Cc1ccccn1)C(=O)[C@@H]1C[NH2+][C@@H]2CCO[C@@H]2C1 ZINC000306131082 354173103 /nfs/dbraw/zinc/17/31/03/354173103.db2.gz JWAVHPRIXQPIOP-IACUBPJLSA-N 1 0 275.352 0.807 40 0 CCABRO CN(C)C(=O)NC[C@H]1CO[C@@H]2C[N@H+](Cc3ccoc3)C[C@H]12 ZINC000306144274 354173556 /nfs/dbraw/zinc/17/35/56/354173556.db2.gz ZAVDBUBHTUMQRQ-BFHYXJOUSA-N 1 0 293.367 0.998 40 0 CCABRO CC(C)Nc1cc(C2CC2)[nH+]c(NCCCO)n1 ZINC000328999394 202146314 /nfs/dbraw/zinc/14/63/14/202146314.db2.gz JWZLMENLRRVWHZ-UHFFFAOYSA-N 1 0 250.346 0.812 40 0 CCABRO CC(C)(C)OC(=O)NCCCC[C@@H]([NH3+])C1(O)COC1 ZINC000575624272 359043894 /nfs/dbraw/zinc/04/38/94/359043894.db2.gz VIMHGFQBZLTPGU-SNVBAGLBSA-N 1 0 274.361 0.770 40 0 CCABRO Cn1cc(CN2Cc3ccnn3CC[C@@H]2C[NH+](C)C)cn1 ZINC000585098375 359247740 /nfs/dbraw/zinc/24/77/40/359247740.db2.gz XEHGKUDYGWVHHY-CQSZACIVSA-N 1 0 288.399 0.953 40 0 CCABRO C[NH+](C)[C@H]1CN(Cc2ccc(OCCCO)cc2)C[C@@H]1O ZINC000585269618 359256095 /nfs/dbraw/zinc/25/60/95/359256095.db2.gz CCWMDBCFYRFPIU-HOTGVXAUSA-N 1 0 294.395 0.555 40 0 CCABRO CO[C@]1(COc2cccc(C)c2)CCN(C(=O)C[NH3+])C1 ZINC000585273154 359256281 /nfs/dbraw/zinc/25/62/81/359256281.db2.gz ATLFFIJQIVBODI-OAHLLOKOSA-N 1 0 278.352 0.950 40 0 CCABRO CNC(=O)CC[C@]1(O)CCC[N@H+](Cc2ccncc2)C1 ZINC000585275246 359256804 /nfs/dbraw/zinc/25/68/04/359256804.db2.gz BAUZIZJDXYPWIX-OAHLLOKOSA-N 1 0 277.368 0.935 40 0 CCABRO CO[C@@H]1CCC[C@@H](NC(=O)/C=C/C[NH+](C)C)[C@H]1O ZINC000585289422 359262386 /nfs/dbraw/zinc/26/23/86/359262386.db2.gz JJWWIMVXHYZSSE-QGFMMLPSSA-N 1 0 256.346 0.149 40 0 CCABRO COc1ccc(CC(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)cc1 ZINC000257231026 190016162 /nfs/dbraw/zinc/01/61/62/190016162.db2.gz GEXCBLXRBFUKMO-ZIAGYGMSSA-N 1 0 278.352 0.371 40 0 CCABRO Cc1cc2ncc(C(=O)C3CC[NH2+]CC3)c(N)n2n1 ZINC000257233613 190016718 /nfs/dbraw/zinc/01/67/18/190016718.db2.gz GPZNULIHYXQVSZ-UHFFFAOYSA-N 1 0 259.313 0.802 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)c2noc3c2CCCC3)C[C@H]1O ZINC000257235749 190016938 /nfs/dbraw/zinc/01/69/38/190016938.db2.gz GZFNBOPYEWGVQV-GHMZBOCLSA-N 1 0 279.340 0.300 40 0 CCABRO CNc1nc([C@H]2CC[N@H+](CCO)C2)nc2c1CCN(C)C2 ZINC000257231924 190017228 /nfs/dbraw/zinc/01/72/28/190017228.db2.gz GISJIIPGFMGBQW-NSHDSACASA-N 1 0 291.399 0.288 40 0 CCABRO O=C(N[C@@H]1C[N@H+](C2CCCCC2)C[C@H]1O)c1cnc[nH]1 ZINC000257328100 190034914 /nfs/dbraw/zinc/03/49/14/190034914.db2.gz XECNWNPNJUUQQN-CHWSQXEVSA-N 1 0 278.356 0.517 40 0 CCABRO C[NH+](C)C[C@]1(O)CCN(C(=O)Cc2cccnc2)C1 ZINC000257341183 190037261 /nfs/dbraw/zinc/03/72/61/190037261.db2.gz ZJDOMCFPUYZFKU-CQSZACIVSA-N 1 0 263.341 0.149 40 0 CCABRO O[C@@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@H]23)[C@@H]1O)OCO5 ZINC000001574727 285309018 /nfs/dbraw/zinc/30/90/18/285309018.db2.gz XGVJWXAYKUHDOO-IPOQPSJVSA-N 1 0 287.315 0.749 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1([NH3+])CO ZINC000252515597 256689393 /nfs/dbraw/zinc/68/93/93/256689393.db2.gz MCLNCOFIIYRDIX-HBNTYKKESA-N 1 0 275.757 0.540 40 0 CCABRO Fc1cnc(NC[C@H]2CO[C@]3(C2)C[NH2+]CCOC3)nc1 ZINC000096240581 256829956 /nfs/dbraw/zinc/82/99/56/256829956.db2.gz UKEIDCHBDSGIIJ-GXFFZTMASA-N 1 0 282.319 0.423 40 0 CCABRO CCOC(=O)[C@H](C[NH3+])[C@H](C(C)C)N1CCOCC1 ZINC000072210510 388959742 /nfs/dbraw/zinc/95/97/42/388959742.db2.gz CKHJECARMFVURY-NEPJUHHUSA-N 1 0 258.362 0.481 40 0 CCABRO Cc1cc(N2CC[N@@H+](C(C)C)C[C@@H]2C(N)=O)ncn1 ZINC000072383472 388961713 /nfs/dbraw/zinc/96/17/13/388961713.db2.gz QLIBKYGKPWNXIE-LLVKDONJSA-N 1 0 263.345 0.169 40 0 CCABRO CC(=O)N1CCC([N@H+]2CCN3C(=O)N(C)C[C@H]3C2)CC1 ZINC000077266787 388988495 /nfs/dbraw/zinc/98/84/95/388988495.db2.gz GFFOVAMFTSBVRV-ZDUSSCGKSA-N 1 0 280.372 0.049 40 0 biogenic,in-vitro CCABRO CCN(C(=O)C[NH3+])[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079390850 388995057 /nfs/dbraw/zinc/99/50/57/388995057.db2.gz SYRZVUDDGJEZBD-JTQLQIEISA-N 1 0 271.361 0.803 40 0 CCABRO CN(C(=O)C[NH3+])[C@H]1CCN(C(=O)OCc2ccccc2)C1 ZINC000079392839 388995245 /nfs/dbraw/zinc/99/52/45/388995245.db2.gz XUKUCSAVUKJQCJ-ZDUSSCGKSA-N 1 0 291.351 0.815 40 0 CCABRO CC(=O)N(C[C@@H]1CCN(C(=O)[C@H](C)[NH3+])C1)C1CC1 ZINC000079417773 388996044 /nfs/dbraw/zinc/99/60/44/388996044.db2.gz HINXVUAPISCIJF-GXSJLCMTSA-N 1 0 253.346 0.193 40 0 CCABRO CSc1nccnc1CN(C(=O)C[NH3+])C(C)C ZINC000079435488 388996791 /nfs/dbraw/zinc/99/67/91/388996791.db2.gz YJTLOMOSBIBRFR-UHFFFAOYSA-N 1 0 254.359 0.894 40 0 CCABRO CC(C)[C@H]([NH3+])C(=O)N(C)CC(=O)c1nccs1 ZINC000079436362 388997174 /nfs/dbraw/zinc/99/71/74/388997174.db2.gz BBGPSECKOGTZDG-VIFPVBQESA-N 1 0 255.343 0.768 40 0 CCABRO CN(C)C(=O)C[N@@H+]1CCC2(CN(c3ncc(F)cn3)C2)C1 ZINC000096202651 389051565 /nfs/dbraw/zinc/05/15/65/389051565.db2.gz MNHPZOORPCODJT-UHFFFAOYSA-N 1 0 293.346 0.216 40 0 CCABRO CCC(=O)N1CCC2(CC1)COCCN2CC[NH+](C)C ZINC000096226189 389053996 /nfs/dbraw/zinc/05/39/96/389053996.db2.gz XZSYVGUXXOIJEQ-UHFFFAOYSA-N 1 0 283.416 0.651 40 0 CCABRO O=C1C[C@H]2[C@H](CC[N@@H+]2Cc2ccsc2)N1CCO ZINC000096245865 389056162 /nfs/dbraw/zinc/05/61/62/389056162.db2.gz UYTOVBAKTMYHLU-RYUDHWBXSA-N 1 0 266.366 0.916 40 0 CCABRO O=C1NC(c2ccccc2)=N[C@@]12CC[C@@H]1C[NH2+]C[C@@H]12 ZINC000096261703 389057872 /nfs/dbraw/zinc/05/78/72/389057872.db2.gz BTUGHCGJYKKTGX-TYNCELHUSA-N 1 0 255.321 0.931 40 0 CCABRO CNC(=O)CN1CCc2c(n[nH]c2C[N@H+](C)C(C)C)C1 ZINC000096255844 389058122 /nfs/dbraw/zinc/05/81/22/389058122.db2.gz QFDPRWAHMDFQSR-UHFFFAOYSA-N 1 0 279.388 0.354 40 0 CCABRO Cc1ccc(S(=O)(=O)[C@H]2C[C@]2(C[NH3+])CO)cc1 ZINC000217988677 389135933 /nfs/dbraw/zinc/13/59/33/389135933.db2.gz DTABIPZCLINBAH-RYUDHWBXSA-N 1 0 255.339 0.478 40 0 CCABRO CNc1cc(C(F)(F)F)nc(NCC[NH+](C)C)n1 ZINC000329061770 389149745 /nfs/dbraw/zinc/14/97/45/389149745.db2.gz WTUNFRFQEHSSQS-UHFFFAOYSA-N 1 0 263.267 0.354 40 0 CCABRO CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2([NH3+])CO)cc1 ZINC000242463594 389201806 /nfs/dbraw/zinc/20/18/06/389201806.db2.gz DFKMVCJFEHZUEU-MCIONIFRSA-N 1 0 283.393 0.839 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H]([NH3+])[C@H]1c1ccc(OC)cc1 ZINC000242688431 389202917 /nfs/dbraw/zinc/20/29/17/389202917.db2.gz VQAXZCGZMYPFEV-UTUOFQBUSA-N 1 0 255.339 0.923 40 0 CCABRO CN(C)C(=O)[C@H]1CN(C)CC[N@@H+](C2CCCC2)C1 ZINC000257308880 389269482 /nfs/dbraw/zinc/26/94/82/389269482.db2.gz TYOZWOZZXTYUTN-LBPRGKRZSA-N 1 0 253.390 0.881 40 0 CCABRO COC(=O)[C@@H](C[NH3+])Cc1ccc(OC)c(OC)c1 ZINC000020579436 397374583 /nfs/dbraw/zinc/37/45/83/397374583.db2.gz NJBRYMXBBIKKMO-SNVBAGLBSA-N 1 0 253.298 0.994 40 0 CCABRO COCCCNC(=O)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000170338654 292355831 /nfs/dbraw/zinc/35/58/31/292355831.db2.gz AJXZHVPAFBBPSO-UHFFFAOYSA-N 1 0 299.415 0.565 40 0 CCABRO O=C(CN1CCC[NH2+]CC1)Nc1ccc2c(c1)OCO2 ZINC000037399972 173177637 /nfs/dbraw/zinc/17/76/37/173177637.db2.gz QGIWAHIHCGFITG-UHFFFAOYSA-N 1 0 277.324 0.649 40 0 CCABRO Cn1cc(C[N@@H+]2CC[C@@H](c3cc(CCO)n[nH]3)C2)cn1 ZINC000072385816 176390578 /nfs/dbraw/zinc/39/05/78/176390578.db2.gz OIJTWBJQEFRPMN-GFCCVEGCSA-N 1 0 275.356 0.668 40 0 CCABRO COc1ccc2cc(C)c3nn(CC[NH3+])c(=O)n3c2c1 ZINC000072397739 176395636 /nfs/dbraw/zinc/39/56/36/176395636.db2.gz WOSMLYZHQHLTAJ-UHFFFAOYSA-N 1 0 272.308 0.925 40 0 CCABRO NC(=[NH2+])[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000079807803 177563102 /nfs/dbraw/zinc/56/31/02/177563102.db2.gz MLZRRAQFOLZMFE-SNVBAGLBSA-N 1 0 271.317 0.915 40 0 CCABRO CC(C)(C)OC(=O)N[C@H]1CCCC[C@H]1NC(=O)C[NH3+] ZINC000083318344 260189294 /nfs/dbraw/zinc/18/92/94/260189294.db2.gz JMOMHGOKJCMSLB-ZJUUUORDSA-N 1 0 271.361 0.897 40 0 CCABRO CCC[N@@H+]1CC[C@@H]2NC(=O)C(C(=O)OC)=C[C@@H]2C1 ZINC000072415079 276263582 /nfs/dbraw/zinc/26/35/82/276263582.db2.gz GEVVZRAVWXQQDW-KOLCDFICSA-N 1 0 252.314 0.316 40 0 CCABRO CCOCC[N@@H+]1C[C@@H]2COC[C@@H](C(=O)N3CCCO3)[C@@H]2C1 ZINC000096064501 276324269 /nfs/dbraw/zinc/32/42/69/276324269.db2.gz ORIDGFHBGICIEE-MGPQQGTHSA-N 1 0 298.383 0.381 40 0 CCABRO Cn1cccc1C(=O)N1Cc2cncn2[C@@H](C[NH+](C)C)C1 ZINC000248157456 276805997 /nfs/dbraw/zinc/80/59/97/276805997.db2.gz ZSZCHIKNOJHRMS-ZDUSSCGKSA-N 1 0 287.367 0.980 40 0 CCABRO CC(=O)N(C)C[C@H]1CCCN(C(=O)[C@@H]([NH3+])C(C)C)C1 ZINC000079417906 276947630 /nfs/dbraw/zinc/94/76/30/276947630.db2.gz IIZMSRBHJAMINR-OLZOCXBDSA-N 1 0 269.389 0.687 40 0 CCABRO CNC(=O)[C@]1(C)CCC[N@H+](Cc2cnc(N(C)C)nc2)C1 ZINC000019746663 277254462 /nfs/dbraw/zinc/25/44/62/277254462.db2.gz TXQQYRRRVFJBJS-OAHLLOKOSA-N 1 0 291.399 0.891 40 0 CCABRO CC(=O)N(C[C@H]1CCCN1C(=O)[C@H](C)[NH3+])C(C)C ZINC000079417687 277974821 /nfs/dbraw/zinc/97/48/21/277974821.db2.gz HRZIFLIJPNZBET-CMPLNLGQSA-N 1 0 255.362 0.582 40 0 CCABRO CC(=O)N1CC[N@@H+](C2CCCCC2)C[C@@H](C(N)=O)C1 ZINC000257254517 278039877 /nfs/dbraw/zinc/03/98/77/278039877.db2.gz KDLDHLQZTSSYJT-LBPRGKRZSA-N 1 0 267.373 0.585 40 0 CCABRO CC(=O)N[C@@]12C[NH2+]C[C@@H]1CCN(C(=O)OC(C)(C)C)C2 ZINC000257236149 278152781 /nfs/dbraw/zinc/15/27/81/278152781.db2.gz HAZLWPGRMFIVDR-SMDDNHRTSA-N 1 0 283.372 0.722 40 0 CCABRO CCN(C(C)=O)C1CCC(NC(=O)[C@H](C)[NH3+])CC1 ZINC000079417660 279013880 /nfs/dbraw/zinc/01/38/80/279013880.db2.gz BPUWEXIETKKOOD-GCVQQVDUSA-N 1 0 255.362 0.629 40 0 CCABRO C[C@H]1N(c2cnn(C)c2)C(=O)COC12CC[NH2+]CC2 ZINC000306128181 280038814 /nfs/dbraw/zinc/03/88/14/280038814.db2.gz GTMFQGJLFYZAEL-SNVBAGLBSA-N 1 0 264.329 0.294 40 0 CCABRO O=C([C@H]1CCCO1)N1CCC2(CC1)C[NH2+]CCO2 ZINC000096049029 280132931 /nfs/dbraw/zinc/13/29/31/280132931.db2.gz LMNPDDGGXGAXCZ-LLVKDONJSA-N 1 0 254.330 0.146 40 0 CCABRO COc1ccc(N2CC[C@H](C[NH3+])S2(=O)=O)cc1 ZINC000260756045 328063956 /nfs/dbraw/zinc/06/39/56/328063956.db2.gz DAIDRPLSDFLSHF-LLVKDONJSA-N 1 0 256.327 0.562 40 0 CCABRO C[C@@H](Nc1ccc2nncn2n1)C(C)(C)C[NH+](C)C ZINC000581707390 336132548 /nfs/dbraw/zinc/13/25/48/336132548.db2.gz TXTMOOGFJHTRQN-SNVBAGLBSA-N 1 0 262.361 0.934 40 0 CCABRO Cc1cc(C)n(-c2cc(N3CC[NH2+]CC3)nc(C)n2)n1 ZINC000217505855 570301026 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COCCC(=O)N1CCn2cc(C[NH+]3CCCC3)nc2C1 ZINC000096067967 185085503 /nfs/dbraw/zinc/08/55/03/185085503.db2.gz ILYLNILBDDNZRE-UHFFFAOYSA-N 1 0 292.383 0.858 40 0 CCABRO Cc1cc(C(=O)N2CC[C@@H]3C[N@H+](C)CCO[C@@H]3C2)no1 ZINC000096082333 185092810 /nfs/dbraw/zinc/09/28/10/185092810.db2.gz CNMFVHHJIUFZNH-DGCLKSJQSA-N 1 0 279.340 0.776 40 0 CCABRO C[NH+](C)CCNc1c(=O)c(=O)c1NC[C@@H]1C[C@@H]2C=C[C@H]1C2 ZINC000101693610 349668611 /nfs/dbraw/zinc/66/86/11/349668611.db2.gz UREDDCQWJKVPRD-WOPDTQHZSA-N 1 0 289.379 0.880 40 0 CCABRO O=C1CC2(CC[NH2+]CC2)C(=O)N1N1CCCCC1 ZINC000001641801 347958658 /nfs/dbraw/zinc/95/86/58/347958658.db2.gz NITHFSWJMQEJFA-UHFFFAOYSA-N 1 0 251.330 0.516 40 0 CCABRO [NH3+][C@H](CCC[C@H]([NH3+])C(=O)c1ccccc1)C(=O)[O-] ZINC000001675032 347959723 /nfs/dbraw/zinc/95/97/23/347959723.db2.gz VKWZAYTYTKGHJY-WDEREUQCSA-N 1 0 250.298 0.779 40 0 CCABRO CC[C@@H](CO)[NH2+]C[C@@H](O)COc1ccccc1C(C)=O ZINC000002701409 347970544 /nfs/dbraw/zinc/97/05/44/347970544.db2.gz 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JNEKEYXYHBGOTL-KBXIAJHMSA-N 1 0 278.352 0.634 40 0 CCABRO C[NH2+]CC(=O)N1CCC[C@@H]1c1nccnc1-n1ccnc1 ZINC000257252266 190020472 /nfs/dbraw/zinc/02/04/72/190020472.db2.gz JUDZKZQQUPNEDF-LLVKDONJSA-N 1 0 286.339 0.545 40 0 CCABRO CCOc1ccccc1CN1CC[N@H+](C)C[C@H](C(N)=O)C1 ZINC000257264623 190023512 /nfs/dbraw/zinc/02/35/12/190023512.db2.gz LVIOCSXYNRMLLS-AWEZNQCLSA-N 1 0 291.395 0.934 40 0 CCABRO CN(C(=O)C1CCOCC1)[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257261435 190022704 /nfs/dbraw/zinc/02/27/04/190022704.db2.gz LHHHJLXJMQEDOE-RBSFLKMASA-N 1 0 296.411 0.859 40 0 CCABRO O=C1OCCN1c1nccnc1CC1CC[NH2+]CC1 ZINC000257321066 190033327 /nfs/dbraw/zinc/03/33/27/190033327.db2.gz VZXZOKGKDALGQU-UHFFFAOYSA-N 1 0 262.313 0.975 40 0 CCABRO Cc1nccc(C[N@@H+]2CC[C@@]3(CCCO3)[C@@H](O)C2)n1 ZINC000257326391 190034786 /nfs/dbraw/zinc/03/47/86/190034786.db2.gz WXBGYWDHBNEKDK-KBPBESRZSA-N 1 0 263.341 0.901 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)Cc2ccc(F)cc2)C[C@H]1O ZINC000257338734 190037114 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ZINC000079392808 388995492 /nfs/dbraw/zinc/99/54/92/388995492.db2.gz SYRBSZAIBUJIMB-CYBMUJFWSA-N 1 0 291.351 0.863 40 0 CCABRO CC(=O)N(C)C[C@@H]1CCCN(C(=O)[C@@H]([NH3+])C(C)C)C1 ZINC000079417913 388995822 /nfs/dbraw/zinc/99/58/22/388995822.db2.gz IIZMSRBHJAMINR-STQMWFEESA-N 1 0 269.389 0.687 40 0 CCABRO CC(=O)N(CC1CCN(C(=O)[C@H](C)[NH3+])CC1)C(C)C ZINC000079417727 388996083 /nfs/dbraw/zinc/99/60/83/388996083.db2.gz RFMWRXWSDBUHSV-NSHDSACASA-N 1 0 269.389 0.829 40 0 CCABRO CC(=O)N(C)[C@@H]1CCCC[C@@H]1NC(=O)[C@@H]([NH3+])C(C)C ZINC000079417928 388997027 /nfs/dbraw/zinc/99/70/27/388997027.db2.gz WPTRVKASVHYJAX-XQQFMLRXSA-N 1 0 269.389 0.875 40 0 CCABRO O=C(NCc1ccc(F)cc1)C1=NO[C@]2(CC[NH2+]C2)C1 ZINC000096157284 389046280 /nfs/dbraw/zinc/04/62/80/389046280.db2.gz SAJPMGLWETWVQR-CQSZACIVSA-N 1 0 277.299 0.950 40 0 CCABRO CN(C)C(=O)N[C@@H]1C[N@H+]([C@@H]2CCOC2)[C@@H]2CCCO[C@H]12 ZINC000096185860 389048105 /nfs/dbraw/zinc/04/81/05/389048105.db2.gz ZPVVDKJEBAQQEI-FDYHWXHSSA-N 1 0 283.372 0.278 40 0 CCABRO C[NH+](C)C[C@H]1Cn2ccnc2CN(S(=O)(=O)C2CC2)C1 ZINC000096188271 389048358 /nfs/dbraw/zinc/04/83/58/389048358.db2.gz ONJFZGOBOILWPW-NSHDSACASA-N 1 0 298.412 0.369 40 0 CCABRO O=C(NC[C@@H]1CCC[C@]2(CC[NH2+]C2)O1)c1ccnnc1 ZINC000096208073 389052671 /nfs/dbraw/zinc/05/26/71/389052671.db2.gz FFZZJHWETYKWOE-GXTWGEPZSA-N 1 0 276.340 0.508 40 0 CCABRO CN(C)C(=O)C[C@H]1C[C@H]2C[N@H+](Cc3cnn(C)c3)C[C@H]2O1 ZINC000096216075 389052843 /nfs/dbraw/zinc/05/28/43/389052843.db2.gz AUGXLDIZGAWTFT-BFHYXJOUSA-N 1 0 292.383 0.488 40 0 CCABRO O=C(NC1CCCC1)C1=NOC2(C1)CC[NH2+]CC2 ZINC000096268868 389057781 /nfs/dbraw/zinc/05/77/81/389057781.db2.gz QUQWQKJWEFCPGX-UHFFFAOYSA-N 1 0 251.330 0.944 40 0 CCABRO COc1ccc(C2=N[C@]3(CC[NH2+]C3)N(C)C2=O)cc1 ZINC000096516457 389062715 /nfs/dbraw/zinc/06/27/15/389062715.db2.gz DQXQBFNPEUDRSG-CQSZACIVSA-N 1 0 259.309 0.646 40 0 CCABRO Cn1c2ccccc2c(=O)n([C@H]2CCC[NH2+]C2)c1=O ZINC000096516033 389062739 /nfs/dbraw/zinc/06/27/39/389062739.db2.gz FLLQVPLJJWNLJJ-JTQLQIEISA-N 1 0 259.309 0.625 40 0 CCABRO CC(=O)N1CC(=O)N(c2ccccc2)C[C@]12CC[NH2+]C2 ZINC000306140544 389090201 /nfs/dbraw/zinc/09/02/01/389090201.db2.gz UWYFDHJWLHWMKM-OAHLLOKOSA-N 1 0 273.336 0.614 40 0 CCABRO Cc1nc(CN2CCN(C)C3(CC[NH2+]CC3)C2=O)cs1 ZINC000306142119 389090365 /nfs/dbraw/zinc/09/03/65/389090365.db2.gz WQEJQAKZVBETES-UHFFFAOYSA-N 1 0 294.424 0.848 40 0 CCABRO COc1ccc(C2=NC(=O)C3(CC[NH2+]CC3)N2)cc1 ZINC000095483732 389042901 /nfs/dbraw/zinc/04/29/01/389042901.db2.gz VHXKKMSKRGJVFG-UHFFFAOYSA-N 1 0 259.309 0.694 40 0 CCABRO CN(C)C(=O)[C@H]1C[C@@H]2CC[N@@H+](C3CCOCC3)C[C@H]2O1 ZINC000096066077 389044889 /nfs/dbraw/zinc/04/48/89/389044889.db2.gz CCVFZCKHCKMXEM-IACUBPJLSA-N 1 0 282.384 0.733 40 0 CCABRO O=C1C[C@@H]2[C@H](CC[N@@H+]2Cc2cccs2)N1CCO ZINC000107251678 389095436 /nfs/dbraw/zinc/09/54/36/389095436.db2.gz FXGCWKRYNKJSIV-NWDGAFQWSA-N 1 0 266.366 0.916 40 0 CCABRO CCOC[C@@]1([NH3+])C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217981781 389135999 /nfs/dbraw/zinc/13/59/99/389135999.db2.gz GRLWOETWXVVROK-NEPJUHHUSA-N 1 0 255.339 0.967 40 0 CCABRO Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C[NH3+])cc1 ZINC000218249232 389136660 /nfs/dbraw/zinc/13/66/60/389136660.db2.gz KHRKXHRBEPVVQH-IJLUTSLNSA-N 1 0 254.355 0.162 40 0 CCABRO CCCCCNC(=O)C(=O)NC[C@@H]1CCC[N@@H+]1CC ZINC000408708314 389375989 /nfs/dbraw/zinc/37/59/89/389375989.db2.gz XNDQSLXZIDRODU-LBPRGKRZSA-N 1 0 269.389 0.893 40 0 CCABRO CC1(C)O[C@H]2O[C@H](C[NH+]3CCCCC3)[C@H](O)[C@H]2O1 ZINC000034781530 397375258 /nfs/dbraw/zinc/37/52/58/397375258.db2.gz KRAQLAQMAHCTHG-WRWGMCAJSA-N 1 0 257.330 0.710 40 0 CCABRO O[C@H]1CCCC[C@H]1[NH2+]CCN[C@H]1CCCC[C@@H]1O ZINC000022584137 171392489 /nfs/dbraw/zinc/39/24/89/171392489.db2.gz ZVJVIJLBSOROFT-CRWXNKLISA-N 1 0 256.390 0.773 40 0 CCABRO O[C@H]1CCCC[C@H]1NCC[NH2+][C@@H]1CCCC[C@@H]1O ZINC000022584129 171392661 /nfs/dbraw/zinc/39/26/61/171392661.db2.gz ZVJVIJLBSOROFT-MQYQWHSLSA-N 1 0 256.390 0.773 40 0 CCABRO C[N@@H+]1CCC[C@H](c2cnc(C(=O)N3CCOCC3)cn2)C1 ZINC000072360419 176377198 /nfs/dbraw/zinc/37/71/98/176377198.db2.gz MKZAEKJODRDLSB-LBPRGKRZSA-N 1 0 290.367 0.758 40 0 CCABRO CC[N@@H+]1CCOC[C@@H](Cc2cnc(C(N)=O)cn2)C1 ZINC000072382931 176388082 /nfs/dbraw/zinc/38/80/82/176388082.db2.gz MTCGDZFHLUEYNE-JTQLQIEISA-N 1 0 264.329 0.086 40 0 CCABRO CC[NH+](CC)C[C@@H](O)CSc1nc2ncnc(N)c2[nH]1 ZINC000408722842 260028955 /nfs/dbraw/zinc/02/89/55/260028955.db2.gz GRLHCZJASRXJLP-MRVPVSSYSA-N 1 0 296.400 0.730 40 0 CCABRO C[NH+](C)CCN1C(=O)[C@@H]2[C@H]3CC[C@](C)(O3)[C@H]2C1=O ZINC000004723001 276761246 /nfs/dbraw/zinc/76/12/46/276761246.db2.gz YQTZRPDWEOWTRA-PRFIWBCESA-N 1 0 252.314 0.101 40 0 CCABRO CNC(=O)[C@H]1CN(C(C)=O)CC[N@H+](CC2CCC2)C1 ZINC000257332297 277009825 /nfs/dbraw/zinc/00/98/25/277009825.db2.gz XWRFURBBNIMLFP-CYBMUJFWSA-N 1 0 267.373 0.313 40 0 CCABRO CC(=O)NC[C@@H]1CCCCN1C(=O)[C@@H]([NH3+])C(C)C ZINC000079417851 277034499 /nfs/dbraw/zinc/03/44/99/277034499.db2.gz 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279303365 /nfs/dbraw/zinc/30/33/65/279303365.db2.gz RCILYVNEWMGULT-ZETCQYMHSA-N 1 0 276.262 0.727 40 0 CCABRO CC1(C)CC([NH+](CCO)CCO)CC(C)(C)N1O ZINC000001592893 280905205 /nfs/dbraw/zinc/90/52/05/280905205.db2.gz KFZFOVVOLLKJHA-UHFFFAOYSA-N 1 0 260.378 0.684 40 0 CCABRO C[N@@H+]1CCOCC12CCN(C(=O)N1CCCC1)CC2 ZINC000096074710 290062829 /nfs/dbraw/zinc/06/28/29/290062829.db2.gz DCRAASHRWLMIQS-UHFFFAOYSA-N 1 0 267.373 0.999 40 0 CCABRO COC[C@]1(C(=O)N2CC[C@@H](C)[C@H](OC)C2)CC[NH2+]C1 ZINC000261587811 293268095 /nfs/dbraw/zinc/26/80/95/293268095.db2.gz JRANFMRNFMEOTP-BZPMIXESSA-N 1 0 270.373 0.496 40 0 CCABRO O=C(N[C@H]1C[NH2+]C[C@H]1CO)OCc1ccccc1 ZINC000199784932 567048834 /nfs/dbraw/zinc/04/88/34/567048834.db2.gz SXLRAXWZYSBSDY-RYUDHWBXSA-N 1 0 250.298 0.493 40 0 CCABRO C[N@H+]1C[C@@H](NC(=O)c2ccnnc2)[C@H]2OCCC[C@H]2C1 ZINC000096040665 185069171 /nfs/dbraw/zinc/06/91/71/185069171.db2.gz MTTFIYJGRSJFEK-XQQFMLRXSA-N 1 0 276.340 0.316 40 0 CCABRO Cn1cccc1C(=O)NC[C@H]1OC[C@@H]2CC[NH2+]C[C@@H]21 ZINC000096056283 185077425 /nfs/dbraw/zinc/07/74/25/185077425.db2.gz PCJBRNUXVIPHDZ-GMXVVIOVSA-N 1 0 263.341 0.379 40 0 CCABRO CN(C)C(=O)N1CC[C@@H]([NH+](C)C)[C@@H]1Cc1cnn(C)c1 ZINC000096061722 185082970 /nfs/dbraw/zinc/08/29/70/185082970.db2.gz NNYWXDGVUNLLRW-OLZOCXBDSA-N 1 0 279.388 0.649 40 0 CCABRO CC(C)NC(=O)[C@]12COC[C@H]1C[N@H+](Cc1cnn(C)c1)C2 ZINC000096110018 185100138 /nfs/dbraw/zinc/10/01/38/185100138.db2.gz HZRVAVGQYLSWNJ-UKRRQHHQSA-N 1 0 292.383 0.393 40 0 CCABRO COc1cc(COC[C@H](O)C[NH3+])cc(OC)c1OC ZINC000095096209 349589774 /nfs/dbraw/zinc/58/97/74/349589774.db2.gz CHUCYJDINIKAQO-SNVBAGLBSA-N 1 0 271.313 0.549 40 0 CCABRO CNC(=O)[C@@H](CC(C)C)[N@@H+]1CCC[C@H]1C(=O)NC1CC1 ZINC000096112944 349618358 /nfs/dbraw/zinc/61/83/58/349618358.db2.gz REOBLVIRPJHOET-QWHCGFSZSA-N 1 0 281.400 0.890 40 0 biogenic,in-vitro CCABRO O=C1[C@@H]2C[N@H+](CCO)C[C@H]2CCN1c1cccnc1 ZINC000096090808 349617538 /nfs/dbraw/zinc/61/75/38/349617538.db2.gz 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ZINC000067897034 348789490 /nfs/dbraw/zinc/78/94/90/348789490.db2.gz YOBPDFDNWURSCF-HIFRSBDPSA-N 1 0 285.347 0.878 40 0 biogenic,in-vitro CCABRO CN(C[C@H]1CCCN1C(=O)OC(C)(C)C)C(=O)C[NH3+] ZINC000079390802 349174699 /nfs/dbraw/zinc/17/46/99/349174699.db2.gz WZWFOLISWWQXKZ-SNVBAGLBSA-N 1 0 271.361 0.803 40 0 CCABRO C[C@H]1CN(C(=O)C[NH3+])CCN1C(=O)OC(C)(C)C ZINC000079419980 349175784 /nfs/dbraw/zinc/17/57/84/349175784.db2.gz OQCIUQPEPIGXIT-VIFPVBQESA-N 1 0 257.334 0.413 40 0 CCABRO CN(C)C(=O)N1CC[C@@H]2[C@@H]1CC[N@@H+]2Cc1cnn(C)c1 ZINC000107768321 186190367 /nfs/dbraw/zinc/19/03/67/186190367.db2.gz VFNKVIWFLJRJLD-OLZOCXBDSA-N 1 0 277.372 0.750 40 0 CCABRO Cc1ccc(S(=O)(=O)N2CC3(CC[NH2+]3)C2)cc1 ZINC000216646488 351943429 /nfs/dbraw/zinc/94/34/29/351943429.db2.gz LSCPFHZHQQBEQT-UHFFFAOYSA-N 1 0 252.339 0.731 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(C[NH3+])CO ZINC000218475678 351958783 /nfs/dbraw/zinc/95/87/83/351958783.db2.gz VEZNRSUETMFNOP-RWMBFGLXSA-N 1 0 287.356 0.664 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)C[NH3+] ZINC000218553329 351959996 /nfs/dbraw/zinc/95/99/96/351959996.db2.gz GPUAUKVOCDONPK-WOPDTQHZSA-N 1 0 288.800 0.897 40 0 CCABRO C[C@H]1C[C@H](C)C[NH+](Cc2c(N)n(C)c(=O)[nH]c2=O)C1 ZINC000219780110 351969740 /nfs/dbraw/zinc/96/97/40/351969740.db2.gz LJHHJBJMLXLOSN-IUCAKERBSA-N 1 0 266.345 0.134 40 0 CCABRO C[NH+]1CC2(C1)C[C@@H](OCC(=O)N1CCCC1)CS2 ZINC000248023303 352430545 /nfs/dbraw/zinc/43/05/45/352430545.db2.gz JZYKTLDFNXDZEH-LLVKDONJSA-N 1 0 270.398 0.815 40 0 CCABRO C[C@H]1N(Cc2cccnc2)C(=O)COC12CC[NH2+]CC2 ZINC000306135389 354172973 /nfs/dbraw/zinc/17/29/73/354172973.db2.gz OPOHPICBMFNEFB-GFCCVEGCSA-N 1 0 275.352 0.951 40 0 CCABRO CCOCc1nnc2n1CC[N@@H+](Cc1cn[nH]c1)[C@H](C)C2 ZINC000585097901 359247908 /nfs/dbraw/zinc/24/79/08/359247908.db2.gz OVYPDIMGTWLSCJ-LLVKDONJSA-N 1 0 290.371 0.985 40 0 CCABRO CN(C)C(=O)C[C@H]1C[N@H+](CC2CCOCC2)C[C@@H]1O ZINC000585276610 359257983 /nfs/dbraw/zinc/25/79/83/359257983.db2.gz 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CCn1cc(C(=O)N2CC[C@](O)(C[NH+]3CCCC3)C2)cn1 ZINC000257259219 190021243 /nfs/dbraw/zinc/02/12/43/190021243.db2.gz KXJNZPNWHXQHIX-HNNXBMFYSA-N 1 0 292.383 0.576 40 0 CCABRO C[N@@H+]1CCN(Cc2ccc(F)c(F)c2)C[C@@H](C(N)=O)C1 ZINC000257270870 190024244 /nfs/dbraw/zinc/02/42/44/190024244.db2.gz MVZNQIZYPZCIPP-NSHDSACASA-N 1 0 283.322 0.814 40 0 CCABRO Cc1cccc(CN2CC[N@@H+](C)C[C@@H](C(N)=O)C2)n1 ZINC000257310502 190031958 /nfs/dbraw/zinc/03/19/58/190031958.db2.gz UFHRPRYVWOHSFP-GFCCVEGCSA-N 1 0 262.357 0.239 40 0 CCABRO Cc1noc(C)c1CC(=O)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257329838 190034600 /nfs/dbraw/zinc/03/46/00/190034600.db2.gz XLTFPEKMLHIJJU-ZIAGYGMSSA-N 1 0 293.367 0.501 40 0 CCABRO O=C1CN(CC[NH+]2CCCCC2)CC(=O)N2CCCCN12 ZINC000019364781 296333732 /nfs/dbraw/zinc/33/37/32/296333732.db2.gz CJWXBDRPWUQUNM-UHFFFAOYSA-N 1 0 294.399 0.154 40 0 CCABRO c1csc(N2[C@H](Cn3cncn3)C[C@@H]3C[NH2+]CC[C@@H]32)n1 ZINC000096185663 256815403 /nfs/dbraw/zinc/81/54/03/256815403.db2.gz RCYRCVIRLSWPSQ-WOPDTQHZSA-N 1 0 290.396 0.992 40 0 CCABRO COCC[N@@H+]1CCC2(CN(C(=O)[C@@H]3CCOC3)C2)C1 ZINC000096202482 256822485 /nfs/dbraw/zinc/82/24/85/256822485.db2.gz XWMOUUXCVWNGJH-GFCCVEGCSA-N 1 0 268.357 0.204 40 0 CCABRO C[NH+](C)CCCNCC(=O)Nc1ccc2c(c1)OCO2 ZINC000026439519 388822341 /nfs/dbraw/zinc/82/23/41/388822341.db2.gz SSPNFWJRXOEJSQ-UHFFFAOYSA-N 1 0 279.340 0.895 40 0 CCABRO CC(C)n1cc(S(=O)(=O)N2CCC[NH2+]CC2)cn1 ZINC000072209961 388959451 /nfs/dbraw/zinc/95/94/51/388959451.db2.gz HZARGZUOWTZRQQ-UHFFFAOYSA-N 1 0 272.374 0.448 40 0 CCABRO [NH3+]CC(=O)NCCc1nc(-c2ccccc2F)no1 ZINC000072220505 388960533 /nfs/dbraw/zinc/96/05/33/388960533.db2.gz IBCUULDYWILJSV-UHFFFAOYSA-N 1 0 264.260 0.493 40 0 CCABRO [NH3+]CC(=O)NCc1nc(-c2ccccc2F)no1 ZINC000072220472 388960706 /nfs/dbraw/zinc/96/07/06/388960706.db2.gz OMLPQUSFMCAXLJ-UHFFFAOYSA-N 1 0 250.233 0.451 40 0 CCABRO O=C(C1C[NH2+]C1)N1CCOC[C@@H](Cc2ccccn2)C1 ZINC000072388162 388961775 /nfs/dbraw/zinc/96/17/75/388961775.db2.gz LBCMCTZCISAGOS-LBPRGKRZSA-N 1 0 275.352 0.319 40 0 CCABRO CC(C)[NH2+][C@@H]1CO[C@H](CNC(=O)C2CCCC2)[C@H]1O ZINC000077264010 388988733 /nfs/dbraw/zinc/98/87/33/388988733.db2.gz YLMVZGDOTFUFTB-UPJWGTAASA-N 1 0 270.373 0.419 40 0 biogenic,in-vitro CCABRO CCN(C[C@@H]1CCCCN1C(=O)[C@H](C)[NH3+])C(C)=O ZINC000079417635 388996039 /nfs/dbraw/zinc/99/60/39/388996039.db2.gz ARVOQQDAAFJHFV-JQWIXIFHSA-N 1 0 255.362 0.583 40 0 CCABRO C[NH+](C)C[C@@H]1Cn2ccnc2CN(S(=O)(=O)C2CC2)C1 ZINC000096188270 389047979 /nfs/dbraw/zinc/04/79/79/389047979.db2.gz ONJFZGOBOILWPW-LLVKDONJSA-N 1 0 298.412 0.369 40 0 CCABRO COCCN1CC2(CC[NH2+]CC2)[C@@H](COC)C1=O ZINC000096207665 389052825 /nfs/dbraw/zinc/05/28/25/389052825.db2.gz TZGLWCIQGXJUQV-NSHDSACASA-N 1 0 256.346 0.107 40 0 CCABRO CC(C)[N@H+]1CCc2nnc(COc3cncnc3)n2CC1 ZINC000096259207 389057927 /nfs/dbraw/zinc/05/79/27/389057927.db2.gz MQZDTFDHPVRYAL-UHFFFAOYSA-N 1 0 288.355 0.914 40 0 CCABRO O=C(NC[C@H]1OC[C@@H]([NH2+]C2CCC2)[C@@H]1O)c1ccncc1 ZINC000096296131 389059065 /nfs/dbraw/zinc/05/90/65/389059065.db2.gz WXBUCKRUNNNQGE-MCIONIFRSA-N 1 0 291.351 0.082 40 0 biogenic,in-vitro CCABRO CNC(=O)[C@H]1CC[NH2+]C[C@@H]1NC(=O)OC(C)(C)C ZINC000096510349 389061975 /nfs/dbraw/zinc/06/19/75/389061975.db2.gz IUPZKWSGXALYCA-IUCAKERBSA-N 1 0 257.334 0.235 40 0 CCABRO CCS(=O)(=O)[C@@H](CO)[C@@H]([NH3+])c1cccc(C)c1 ZINC000096525273 389064487 /nfs/dbraw/zinc/06/44/87/389064487.db2.gz CJUHIMJDKXFBQB-RYUDHWBXSA-N 1 0 257.355 0.790 40 0 CCABRO CN(C)c1nccc(C2CC[NH+](CCO)CC2)n1 ZINC000205698813 389130328 /nfs/dbraw/zinc/13/03/28/389130328.db2.gz QXFNJBWRYMOTBY-UHFFFAOYSA-N 1 0 250.346 0.714 40 0 CCABRO COC[C@]1(C[NH3+])C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217978552 389135444 /nfs/dbraw/zinc/13/54/44/389135444.db2.gz NWFHAWKLBKPZNX-VXGBXAGGSA-N 1 0 255.339 0.824 40 0 CCABRO CCOc1ccccc1N1CC[C@@H](C[NH3+])S1(=O)=O ZINC000222541615 389142028 /nfs/dbraw/zinc/14/20/28/389142028.db2.gz WCSRJHOHURGQRT-JTQLQIEISA-N 1 0 270.354 0.953 40 0 CCABRO COc1cccc(CN2CC[C@@H](C[NH3+])S2(=O)=O)c1 ZINC000222538710 389142033 /nfs/dbraw/zinc/14/20/33/389142033.db2.gz LNUCLJJBPUWVAJ-LBPRGKRZSA-N 1 0 270.354 0.558 40 0 CCABRO COC[C@@]1(C[NH3+])C[C@H]2[C@H]3CS(=O)(=O)C[C@@H]3[C@H]2C1 ZINC000242548072 389202101 /nfs/dbraw/zinc/20/21/01/389202101.db2.gz LBJYEWVUWWONEY-ROHXPCBUSA-N 1 0 259.371 0.279 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C[NH3+])CO ZINC000252514579 389264656 /nfs/dbraw/zinc/26/46/56/389264656.db2.gz CWZBZKGEOPPSMZ-TUAOUCFPSA-N 1 0 273.329 0.274 40 0 CCABRO COCC(=O)N[C@H]1[C@H](c2ccccc2)[NH2+]CC[C@@]1(C)O ZINC000514290370 390467463 /nfs/dbraw/zinc/46/74/63/390467463.db2.gz YZQPUVWNCQEXCP-SOUVJXGZSA-N 1 0 278.352 0.603 40 0 biogenic,in-vitro CCABRO Nc1ncc(Br)nc1N1CCC[NH2+]CC1 ZINC000006745343 397373247 /nfs/dbraw/zinc/37/32/47/397373247.db2.gz SHBAZYWQPREMSZ-UHFFFAOYSA-N 1 0 272.150 0.621 40 0 CCABRO CN(C)c1ccc(NC(=O)C(=O)NCCC[NH+](C)C)cc1 ZINC000005251561 170079929 /nfs/dbraw/zinc/07/99/29/170079929.db2.gz LCCAFMJQVBTQFW-UHFFFAOYSA-N 1 0 292.383 0.759 40 0 CCABRO Cc1nc(N)cc([C@@H]2CCN2C(=O)C2CC[NH2+]CC2)n1 ZINC000072387593 176392643 /nfs/dbraw/zinc/39/26/43/176392643.db2.gz GHZBPPZOYVILMN-LBPRGKRZSA-N 1 0 275.356 0.640 40 0 CCABRO CCC[N@@H+]1CC[C@H]2NC(=O)C(C(=O)OC)=C[C@@H]2C1 ZINC000072415078 176399535 /nfs/dbraw/zinc/39/95/35/176399535.db2.gz GEVVZRAVWXQQDW-MWLCHTKSSA-N 1 0 252.314 0.316 40 0 CCABRO CC(=O)NC[C@H]1OC[C@@H]([NH2+]Cc2ccc(F)cc2)[C@@H]1O ZINC000077263805 177246350 /nfs/dbraw/zinc/24/63/50/177246350.db2.gz SSNCFZUWPJQFCE-MCIONIFRSA-N 1 0 282.315 0.180 40 0 biogenic,in-vitro CCABRO CC(=O)N(C)C[C@H]1CCCCN1C(=O)[C@@H]([NH3+])C(C)C ZINC000079417899 177486092 /nfs/dbraw/zinc/48/60/92/177486092.db2.gz SDRROVCJKTTXHJ-OLZOCXBDSA-N 1 0 269.389 0.829 40 0 CCABRO C[NH+](C)CCNC(=O)C(=O)NCc1cccs1 ZINC000009909999 260038097 /nfs/dbraw/zinc/03/80/97/260038097.db2.gz OJRCZWDLXPSTIE-UHFFFAOYSA-N 1 0 255.343 0.042 40 0 CCABRO COc1cc(OC)c(OC)cc1CNCC[NH2+]C[C@@H](C)O ZINC000022076156 262344682 /nfs/dbraw/zinc/34/46/82/262344682.db2.gz UGPMXJZKMUPUFI-LLVKDONJSA-N 1 0 298.383 0.772 40 0 CCABRO O=C([C@H]1C[C@@]2(CO1)CCC[NH2+]C2)N1CCOCC1 ZINC000096224851 265334753 /nfs/dbraw/zinc/33/47/53/265334753.db2.gz GWGXUSFCMLXYGN-YPMHNXCESA-N 1 0 254.330 0.004 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1([NH3+])CO ZINC000218086575 276392685 /nfs/dbraw/zinc/39/26/85/276392685.db2.gz FOMFHAUXNVGRLJ-UPJWGTAASA-N 1 0 285.365 0.286 40 0 CCABRO CNC(=O)[C@H]1CN(Cc2ccc(OC)cc2)CC[N@H+](C)C1 ZINC000257312230 277245599 /nfs/dbraw/zinc/24/55/99/277245599.db2.gz UMYBKRXXPAYUIB-CQSZACIVSA-N 1 0 291.395 0.805 40 0 CCABRO COCC[C@@H]1CCOC12CN(C(=O)C[NH+](C)C)C2 ZINC000247946944 277548591 /nfs/dbraw/zinc/54/85/91/277548591.db2.gz BCKCKYHJCAZGAX-LLVKDONJSA-N 1 0 256.346 0.202 40 0 CCABRO COc1cc2c(c(OC)c1OC)NC[C@H](C[NH3+])[C@@H]2O ZINC000217536915 277844461 /nfs/dbraw/zinc/84/44/61/277844461.db2.gz LOPQPMSGVCSHAR-CPCISQLKSA-N 1 0 268.313 0.746 40 0 CCABRO CC(=O)N(C(C)C)C1CCC(NC(=O)C[NH3+])CC1 ZINC000079417387 277956310 /nfs/dbraw/zinc/95/63/10/277956310.db2.gz FUOVQPPWKAUPFM-UHFFFAOYSA-N 1 0 255.362 0.629 40 0 CCABRO CC(=O)N(C[C@H]1CCCN(C(=O)[C@H](C)[NH3+])C1)C(C)C ZINC000079417718 277974260 /nfs/dbraw/zinc/97/42/60/277974260.db2.gz QQFQPOLQBSCQJF-AAEUAGOBSA-N 1 0 269.389 0.829 40 0 CCABRO CS(=O)(=O)c1cnc(N2CCCC2)nc1[C@@H]1CC[NH2+]C1 ZINC000257221720 278121545 /nfs/dbraw/zinc/12/15/45/278121545.db2.gz DQGLACGDRADESL-SNVBAGLBSA-N 1 0 296.396 0.557 40 0 CCABRO CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2[NH3+])O1 ZINC000057678754 278417282 /nfs/dbraw/zinc/41/72/82/278417282.db2.gz SHQAHGPRANRAGI-WLRJLXCNSA-N 1 0 259.302 0.342 40 0 in-vitro CCABRO Cc1nonc1NC(=O)CN1CCC[C@H]([NH+]2CCCC2)C1 ZINC000019655661 279262516 /nfs/dbraw/zinc/26/25/16/279262516.db2.gz HJRCBXDZSJAPCM-LBPRGKRZSA-N 1 0 293.371 0.877 40 0 CCABRO O=C(c1nc2c(s1)CC[NH2+]CC2)N1CCOCC1 ZINC000306123749 280240932 /nfs/dbraw/zinc/24/09/32/280240932.db2.gz AVOGCIZQDJQORO-UHFFFAOYSA-N 1 0 267.354 0.304 40 0 CCABRO COC[C@]1(C[NH3+])[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O ZINC000218072736 293287323 /nfs/dbraw/zinc/28/73/23/293287323.db2.gz BYZSVOQAKOQSBB-HZSPNIEDSA-N 1 0 299.392 0.797 40 0 CCABRO [NH3+][C@@H]1[C@H]2CN(Cc3ccccc3)C[C@@H]1CS(=O)(=O)C2 ZINC000100553173 295326724 /nfs/dbraw/zinc/32/67/24/295326724.db2.gz OAXAHCOFWJHZLV-WDNDVIMCSA-N 1 0 280.393 0.490 40 0 CCABRO CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]([NH3+])[C@@H]1N ZINC000022861178 327931653 /nfs/dbraw/zinc/93/16/53/327931653.db2.gz AIOJNMKYPYMIQY-ARFNZGECSA-N 1 0 280.324 0.127 40 0 CCABRO COc1ccc(N2CC[C@H](C[NH3+])S2(=O)=O)cc1OC ZINC000260778142 328068983 /nfs/dbraw/zinc/06/89/83/328068983.db2.gz RDFBKHYLNYMLSY-SNVBAGLBSA-N 1 0 286.353 0.571 40 0 CCABRO CCCNc1ncc(C[NH2+]CCOCCO)cn1 ZINC000062717712 333176151 /nfs/dbraw/zinc/17/61/51/333176151.db2.gz CSIPRMKFNOVGSP-UHFFFAOYSA-N 1 0 254.334 0.397 40 0 CCABRO CC[C@@H](C)[NH+]1CCN(c2nccc(CO)n2)CC1 ZINC000450854672 529357061 /nfs/dbraw/zinc/35/70/61/529357061.db2.gz DXNISCBDMPGLMK-LLVKDONJSA-N 1 0 250.346 0.889 40 0 CCABRO CCNc1cc(C(F)(F)F)nc(NCC[NH+](C)C)n1 ZINC000328962968 615451659 /nfs/dbraw/zinc/45/16/59/615451659.db2.gz BLSSTLRMQUAJDZ-UHFFFAOYSA-N 1 0 277.294 0.745 40 0 CCABRO C[NH+](C)CC(=O)N1CCN(c2ccc(N)cc2F)CC1 ZINC001542984399 906638637 /nfs/dbraw/zinc/63/86/37/906638637.db2.gz COHFJYUZKCKYCQ-UHFFFAOYSA-N 1 0 280.347 0.618 40 0 CCABRO CN(Cc1ccccn1)C(=O)[C@H]1C[C@H]2[NH2+]CC[C@H]2O1 ZINC000096056707 185077509 /nfs/dbraw/zinc/07/75/09/185077509.db2.gz BCZIUCRLNGMHTH-JHJVBQTASA-N 1 0 261.325 0.559 40 0 CCABRO C[NH+](C)CC(=O)N1CC2(C1)CCN(c1ncccn1)C2 ZINC000096070851 185086685 /nfs/dbraw/zinc/08/66/85/185086685.db2.gz XFNXYKHBRTUFQD-UHFFFAOYSA-N 1 0 275.356 0.077 40 0 CCABRO O=C(NC1CCCCC1)N1CCO[C@@H]2C[NH2+]C[C@@H]21 ZINC000096054474 349616831 /nfs/dbraw/zinc/61/68/31/349616831.db2.gz QBGQNWYBJWZTME-NWDGAFQWSA-N 1 0 253.346 0.701 40 0 CCABRO CC1(C)[C@@]2(C(=O)N3CC[NH2+]CC3)CC[C@]1(C)[C@@H](O)C2 ZINC000085385615 179046326 /nfs/dbraw/zinc/04/63/26/179046326.db2.gz BHCFREMODYCRNQ-GLQYFDAESA-N 1 0 266.385 0.996 40 0 CCABRO CC(C)[NH2+]C[C@@H](O)c1ccc(O)c(NS(C)(=O)=O)c1 ZINC000000000720 347936639 /nfs/dbraw/zinc/93/66/39/347936639.db2.gz HHRNQOGXBRYCHF-GFCCVEGCSA-N 1 0 288.369 0.795 40 0 in-man CCABRO CCCC[C@@H]([NH3+])C(=O)N[C@H](CCSC)C(N)=O ZINC000001579633 347957196 /nfs/dbraw/zinc/95/71/96/347957196.db2.gz PFGYKBINIQIUDT-RKDXNWHRSA-N 1 0 261.391 0.227 40 0 CCABRO Cn1c(=O)c2ccc([C@@H]3CCCC[NH2+]3)nc2n(C)c1=O ZINC000019695575 348067387 /nfs/dbraw/zinc/06/73/87/348067387.db2.gz FHYAWLYQJWHDBG-JTQLQIEISA-N 1 0 274.324 0.447 40 0 CCABRO O=S(=O)(c1ccc(F)cc1)N1CC[C@H]2C[NH2+]C[C@H]21 ZINC000036265729 348161601 /nfs/dbraw/zinc/16/16/01/348161601.db2.gz QZFVPFRCJWQPCR-JOYOIKCWSA-N 1 0 270.329 0.808 40 0 CCABRO NC(=O)[C@]1([NH2+]Cc2ccccc2)CN2CCC1CC2 ZINC000037941351 348220702 /nfs/dbraw/zinc/22/07/02/348220702.db2.gz MUWWLWQIZDURKD-HNNXBMFYSA-N 1 0 259.353 0.726 40 0 CCABRO CN(C)S(=O)(=O)c1cccc(C(=O)NCC[NH+](C)C)c1 ZINC000041318792 348250929 /nfs/dbraw/zinc/25/09/29/348250929.db2.gz FRONWDUIOHSGEE-UHFFFAOYSA-N 1 0 299.396 0.228 40 0 CCABRO CC[C@H](C)[C@@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000050026813 348463591 /nfs/dbraw/zinc/46/35/91/348463591.db2.gz FMIIKPHLJKUXGE-LPEHRKFASA-N 1 0 259.350 0.058 40 0 endogenous,in-vitro CCABRO COc1ccc(OC[C@@H](O)CN2CCC[NH2+]CC2)cc1 ZINC000064875937 348706180 /nfs/dbraw/zinc/70/61/80/348706180.db2.gz XXNPCODZQKWCJY-ZDUSSCGKSA-N 1 0 280.368 0.730 40 0 CCABRO O[C@@H]1C[C@@](C[NH2+]C2CCC2)(COc2cnccn2)C[C@@H]1O ZINC000107430532 186174481 /nfs/dbraw/zinc/17/44/81/186174481.db2.gz PSQQMBMGWMHSCT-AGGWBTHJSA-N 1 0 293.367 0.500 40 0 biogenic,in-vitro CCABRO COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@H]2C[NH3+])cc1 ZINC000218073428 351954238 /nfs/dbraw/zinc/95/42/38/351954238.db2.gz QYXLJASVBPVILH-WOPDTQHZSA-N 1 0 255.339 0.781 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H]([NH3+])[C@@H]1c1ccc2c(c1)OCO2 ZINC000218137752 351955046 /nfs/dbraw/zinc/95/50/46/351955046.db2.gz WUYKPGAIHJVSNS-DCAQKATOSA-N 1 0 255.295 0.253 40 0 CCABRO CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2([NH3+])CO)cc1 ZINC000218495322 351959033 /nfs/dbraw/zinc/95/90/33/351959033.db2.gz DFKMVCJFEHZUEU-BFHYXJOUSA-N 1 0 283.393 0.839 40 0 CCABRO COC[C@]1(C[NH3+])[C@@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O ZINC000218497704 351959204 /nfs/dbraw/zinc/95/92/04/351959204.db2.gz VAVRQHQMYBAXIR-RWMBFGLXSA-N 1 0 287.356 0.928 40 0 CCABRO CS(=O)(=O)N1CC[C@]2(c3ccccc3)CC[NH2+]C[C@@H]12 ZINC000247537158 352419142 /nfs/dbraw/zinc/41/91/42/352419142.db2.gz QVSSKRKGXGIPSJ-KGLIPLIRSA-N 1 0 280.393 0.952 40 0 CCABRO C[N@@H+]1C[C@@H]2COCCN2C2(CN(C3CCCC3)C2)C1 ZINC000604381919 363193594 /nfs/dbraw/zinc/19/35/94/363193594.db2.gz VHAPFINMQOVCTM-CQSZACIVSA-N 1 0 265.401 0.630 40 0 biogenic,in-vitro CCABRO CN(Cc1ccccn1)C(=O)C1=NO[C@@]2(C1)CCC[NH2+]C2 ZINC000306138310 354172550 /nfs/dbraw/zinc/17/25/50/354172550.db2.gz RUSLGJSUCAFACM-OAHLLOKOSA-N 1 0 288.351 0.939 40 0 CCABRO C[N@@H+]1C[C@H]2OC[C@@H](CNS(=O)(=O)c3ccccc3)[C@H]2C1 ZINC000306140196 354172746 /nfs/dbraw/zinc/17/27/46/354172746.db2.gz UMOFSASTUIDEIM-MRVWCRGKSA-N 1 0 296.392 0.542 40 0 CCABRO O=C(C[C@H]1C[NH2+]Cc2ccnn21)N1CC(F)(F)C1 ZINC000306128289 354172863 /nfs/dbraw/zinc/17/28/63/354172863.db2.gz GWCRTQFCIPYMNC-VIFPVBQESA-N 1 0 256.256 0.395 40 0 CCABRO C[NH+](C)C[C@@H]1CO[C@@H]2CN(C(=O)C3CCC3)C[C@H]12 ZINC000585094080 359245906 /nfs/dbraw/zinc/24/59/06/359245906.db2.gz HXIFLNFMYGRRIM-JHJVBQTASA-N 1 0 252.358 0.822 40 0 CCABRO COC[C@H]1CCn2nccc2CN1C(=O)C[NH+](C)C ZINC000585096873 359247680 /nfs/dbraw/zinc/24/76/80/359247680.db2.gz DYGFBURSNDCGJE-GFCCVEGCSA-N 1 0 266.345 0.192 40 0 CCABRO CNC(=O)c1cnn2c1nccc2C1CC[NH+](C)CC1 ZINC000585180126 359255343 /nfs/dbraw/zinc/25/53/43/359255343.db2.gz GQWWKYSKMOSPHX-UHFFFAOYSA-N 1 0 273.340 0.898 40 0 CCABRO CO[C@]1(COc2ccccc2)CCN(C(=O)C[NH3+])C1 ZINC000585269504 359256479 /nfs/dbraw/zinc/25/64/79/359256479.db2.gz XJXSRCUNUQBTTG-CQSZACIVSA-N 1 0 264.325 0.642 40 0 CCABRO Cc1ccc(OC[C@]2(O)COCC[N@H+](CCO)C2)cc1 ZINC000585269518 359256652 /nfs/dbraw/zinc/25/66/52/359256652.db2.gz XXHWSCYWFPMTIP-OAHLLOKOSA-N 1 0 281.352 0.429 40 0 CCABRO CO[C@@H]1CC[C@@H](N(C)C(=O)/C=C/C[NH+](C)C)[C@H]1O ZINC000585290490 359261606 /nfs/dbraw/zinc/26/16/06/359261606.db2.gz WYEJYXLDCFXLBN-BYNAWZOMSA-N 1 0 256.346 0.101 40 0 CCABRO CO[C@H]1CN(C(=O)/C=C/C[NH+](C)C)C[C@@H]1CC(=O)N(C)C ZINC000585290320 359262065 /nfs/dbraw/zinc/26/20/65/359262065.db2.gz UYONDFRFIIDPNU-XKZLPGLHSA-N 1 0 297.399 0.056 40 0 CCABRO CCC[N@H+](Cc1ccc(COC)o1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291228 359263289 /nfs/dbraw/zinc/26/32/89/359263289.db2.gz NOGGLGXNNPPLIZ-KFWWJZLASA-N 1 0 299.367 0.759 40 0 CCABRO C[N@H+](Cc1cc2ccccc2o1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291232 359263454 /nfs/dbraw/zinc/26/34/54/359263454.db2.gz NOTZRUAEXCOXNI-NFAWXSAZSA-N 1 0 277.320 0.985 40 0 CCABRO NNc1[nH+]cnc2c1cnn2-c1ccc2c(c1)OCO2 ZINC000085398057 283533666 /nfs/dbraw/zinc/53/36/66/283533666.db2.gz JIABDJZRXWJYFM-UHFFFAOYSA-N 1 0 270.252 0.830 40 0 CCABRO Cc1c[nH]c([C@@H]2COCCN2C(=O)C2([NH3+])CCCC2)n1 ZINC000257274847 291618868 /nfs/dbraw/zinc/61/88/68/291618868.db2.gz NMWMLVRXPIFADM-NSHDSACASA-N 1 0 278.356 0.890 40 0 CCABRO CCn1ccc(C[NH2+]CCCN2CCOCC2)n1 ZINC000256050881 190002919 /nfs/dbraw/zinc/00/29/19/190002919.db2.gz GWBRQPGLDSMISL-UHFFFAOYSA-N 1 0 252.362 0.715 40 0 CCABRO CC(C)c1nnc(CCC(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)o1 ZINC000257216419 190014062 /nfs/dbraw/zinc/01/40/62/190014062.db2.gz CUMIQIOBQSXNFR-GHMZBOCLSA-N 1 0 296.371 0.259 40 0 CCABRO Cc1n[nH]c(C)c1CC(=O)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257224859 190015238 /nfs/dbraw/zinc/01/52/38/190015238.db2.gz FDSLSJCVGAUHTG-ZIAGYGMSSA-N 1 0 292.383 0.237 40 0 CCABRO [NH3+]Cc1cnn(-c2ccccc2C(=O)N2CCOCC2)c1 ZINC000257246104 190019242 /nfs/dbraw/zinc/01/92/42/190019242.db2.gz ISMUGALMDBUVBM-UHFFFAOYSA-N 1 0 286.335 0.803 40 0 CCABRO CCCn1ccc(C(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)n1 ZINC000257252050 190019849 /nfs/dbraw/zinc/01/98/49/190019849.db2.gz JTIZZPIVZHDVIR-VXGBXAGGSA-N 1 0 266.345 0.040 40 0 CCABRO C[C@]1(O)C[N@H+](CCC(N)=O)CC[C@@H]1Oc1ccccc1 ZINC000257267619 190023133 /nfs/dbraw/zinc/02/31/33/190023133.db2.gz MIBSDQQQSUVHMK-ZFWWWQNUSA-N 1 0 278.352 0.766 40 0 CCABRO Cc1cc(-c2cnn(CCO)c2[C@@H]2C[NH2+]CCO2)on1 ZINC000257265247 190023392 /nfs/dbraw/zinc/02/33/92/190023392.db2.gz LXVUMNDZEGGTDA-LBPRGKRZSA-N 1 0 278.312 0.500 40 0 CCABRO O=C(NCC(F)F)c1cnc([C@H]2CCC[NH2+]2)cn1 ZINC000257270879 190024328 /nfs/dbraw/zinc/02/43/28/190024328.db2.gz MWAAOHRWABLPAC-SSDOTTSWSA-N 1 0 256.256 0.896 40 0 CCABRO C[C@]1(O)CN(C(=O)C[NH3+])CC[C@@H]1Oc1cccc(F)c1 ZINC000257314974 190032410 /nfs/dbraw/zinc/03/24/10/190032410.db2.gz UZIZYBABRBEKDL-JSGCOSHPSA-N 1 0 282.315 0.515 40 0 CCABRO CNC(=O)[C@H]1C[N@H+](CCc2ccccc2)CCN1C(C)=O ZINC000257326469 190034624 /nfs/dbraw/zinc/03/46/24/190034624.db2.gz WXIOWPLPDGOONX-OAHLLOKOSA-N 1 0 289.379 0.508 40 0 CCABRO COc1ccccc1CC(=O)N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000257337541 190035983 /nfs/dbraw/zinc/03/59/83/190035983.db2.gz YTFCVKZGKWOGMM-MRXNPFEDSA-N 1 0 292.379 0.763 40 0 CCABRO CN(C)C(=O)c1cnn2c1nccc2[C@H]1CCC[NH2+]1 ZINC000257339314 190037257 /nfs/dbraw/zinc/03/72/57/190037257.db2.gz ZBFOPOASHVNCRT-SNVBAGLBSA-N 1 0 259.313 0.856 40 0 CCABRO COC[C@@]1(C[NH3+])C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217978469 285323363 /nfs/dbraw/zinc/32/33/63/285323363.db2.gz NWFHAWKLBKPZNX-NEPJUHHUSA-N 1 0 255.339 0.824 40 0 CCABRO Cc1cc(F)ccc1S(=O)(=O)NCC[NH+](C)C ZINC000012141286 388778287 /nfs/dbraw/zinc/77/82/87/388778287.db2.gz DEHXUEOMGGGNIQ-UHFFFAOYSA-N 1 0 260.334 0.974 40 0 CCABRO [NH3+]C1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1 ZINC000057342871 388933542 /nfs/dbraw/zinc/93/35/42/388933542.db2.gz PXPAEXUNUBBLMU-UHFFFAOYSA-N 1 0 262.235 0.716 40 0 CCABRO CC(C)[C@@H]([NH3+])c1nocc1C(=O)N1CCOCC1 ZINC000072208415 388959601 /nfs/dbraw/zinc/95/96/01/388959601.db2.gz JGXVKHCKAXQSBZ-SNVBAGLBSA-N 1 0 253.302 0.803 40 0 CCABRO C[C@H]([NH3+])C(=O)NC[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000079391181 388995168 /nfs/dbraw/zinc/99/51/68/388995168.db2.gz QAYJKDJDNVAKAG-VHSXEESVSA-N 1 0 271.361 0.849 40 0 CCABRO C[C@H]([NH3+])C(=O)N(CC(=O)c1nccs1)C1CC1 ZINC000079436355 388996848 /nfs/dbraw/zinc/99/68/48/388996848.db2.gz IGUUAAVMWVODLI-ZETCQYMHSA-N 1 0 253.327 0.664 40 0 CCABRO C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)C[NH3+] ZINC000079419987 388997181 /nfs/dbraw/zinc/99/71/81/388997181.db2.gz FAGSXCQYWCGBOP-VIFPVBQESA-N 1 0 257.334 0.413 40 0 CCABRO C[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)C[NH3+] ZINC000079418559 388997332 /nfs/dbraw/zinc/99/73/32/388997332.db2.gz UMPNJHZLTUCHOY-LBPRGKRZSA-N 1 0 291.351 0.815 40 0 CCABRO Cc1noc(C)c1C[NH2+]C[C@H]1Cn2nncc2CO1 ZINC000096199126 389050491 /nfs/dbraw/zinc/05/04/91/389050491.db2.gz IAKNZZQUKDBERW-NSHDSACASA-N 1 0 263.301 0.572 40 0 CCABRO Cn1cc(C(=O)NCc2cnc3n2CC[N@@H+](C)CC3)cn1 ZINC000096197076 389050743 /nfs/dbraw/zinc/05/07/43/389050743.db2.gz RYZJUTYELPQDPU-UHFFFAOYSA-N 1 0 288.355 0.035 40 0 CCABRO C[C@@H]1NC(=O)COC12CC[NH+](Cc1ccccn1)CC2 ZINC000096201479 389051971 /nfs/dbraw/zinc/05/19/71/389051971.db2.gz VKWSRTMYGNEZFM-LBPRGKRZSA-N 1 0 275.352 0.951 40 0 CCABRO O=C1N(Cc2ccncc2)CC[C@@]12CCC[N@@H+](CCO)C2 ZINC000096224739 389053832 /nfs/dbraw/zinc/05/38/32/389053832.db2.gz BMPBYBCVNRYQMO-MRXNPFEDSA-N 1 0 289.379 0.888 40 0 CCABRO Cc1nc(CN2CCOC[C@@]3(C[NH2+]CCO3)C2)cs1 ZINC000096229555 389054129 /nfs/dbraw/zinc/05/41/29/389054129.db2.gz SWOOGQXWCSXYCU-CYBMUJFWSA-N 1 0 283.397 0.642 40 0 CCABRO CC(C)C(=O)N1CC[NH2+]C[C@@]2(CCCC(=O)N2)C1 ZINC000096238350 389055563 /nfs/dbraw/zinc/05/55/63/389055563.db2.gz WPZKSGHGAGINQR-ZDUSSCGKSA-N 1 0 253.346 0.113 40 0 CCABRO CNC(=O)C[N@@H+]1CC[C@H]2CN(C(=O)c3ccoc3)C[C@H]2C1 ZINC000096246116 389056478 /nfs/dbraw/zinc/05/64/78/389056478.db2.gz PVHKAZCWGXJXTH-WCQYABFASA-N 1 0 291.351 0.420 40 0 CCABRO CS(=O)(=O)N1C[C@@H]2C[NH+](Cc3cccnc3)C[C@H]2C1 ZINC000096111200 389045335 /nfs/dbraw/zinc/04/53/35/389045335.db2.gz ZTEOWBOJKYRZGH-STQMWFEESA-N 1 0 281.381 0.405 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(N)C[NH3+] ZINC000242538943 389201978 /nfs/dbraw/zinc/20/19/78/389201978.db2.gz JIXGMOXYSCHMHC-IJLUTSLNSA-N 1 0 254.355 0.243 40 0 CCABRO COC[C@]1(C[NH3+])[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O ZINC000242464122 389202314 /nfs/dbraw/zinc/20/23/14/389202314.db2.gz DWMANUWJDSFGGD-YNEHKIRRSA-N 1 0 269.366 0.789 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1([NH3+])CO ZINC000242728100 389202686 /nfs/dbraw/zinc/20/26/86/389202686.db2.gz YSYPYTMKEPOEGV-JHJVBQTASA-N 1 0 269.366 0.585 40 0 CCABRO CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2([NH3+])CO)cc1 ZINC000242701531 389202814 /nfs/dbraw/zinc/20/28/14/389202814.db2.gz WGRIMUKRCFFNPB-UPJWGTAASA-N 1 0 269.366 0.449 40 0 CCABRO COc1ccc([C@@H]2[C@H](C[NH3+])[C@H]2S(C)(=O)=O)cc1 ZINC000242648541 389202958 /nfs/dbraw/zinc/20/29/58/389202958.db2.gz QYXLJASVBPVILH-QJPTWQEYSA-N 1 0 255.339 0.781 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1([NH3+])CO ZINC000252514973 389264477 /nfs/dbraw/zinc/26/44/77/389264477.db2.gz FOMFHAUXNVGRLJ-YNEHKIRRSA-N 1 0 285.365 0.286 40 0 CCABRO CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2(N)C[NH3+])cc1 ZINC000252515107 389264837 /nfs/dbraw/zinc/26/48/37/389264837.db2.gz HBZQZJJTIIEXSH-RDBSUJKOSA-N 1 0 282.409 0.806 40 0 CCABRO CN(C)c1ccc(NC(=O)C(=O)NCC[NH+](C)C)cc1 ZINC000005251559 170080093 /nfs/dbraw/zinc/08/00/93/170080093.db2.gz YEVNRIMKGQGXQV-UHFFFAOYSA-N 1 0 278.356 0.369 40 0 CCABRO CC(=O)Nc1ccc(OC[C@H](O)C[NH2+]C(C)(C)CO)cc1 ZINC000006304917 170189792 /nfs/dbraw/zinc/18/97/92/170189792.db2.gz PJLZVOXTRMGCAP-CYBMUJFWSA-N 1 0 296.367 0.745 40 0 CCABRO COc1cccc(CNCC[NH2+]CCO)c1OC ZINC000022075970 171352153 /nfs/dbraw/zinc/35/21/53/171352153.db2.gz WVIGYDDKPZAEEJ-UHFFFAOYSA-N 1 0 254.330 0.375 40 0 CCABRO CNC(=O)CCc1cc(C)nc(C2CC[NH2+]CC2)n1 ZINC000072343979 176372430 /nfs/dbraw/zinc/37/24/30/176372430.db2.gz VAQGMHUFTJYPKK-UHFFFAOYSA-N 1 0 262.357 0.931 40 0 CCABRO CN(CCO)C(=O)CCc1cccc(C2CC[NH2+]CC2)n1 ZINC000072366471 176382016 /nfs/dbraw/zinc/38/20/16/176382016.db2.gz NHRKXOVZRRNNGL-UHFFFAOYSA-N 1 0 291.395 0.932 40 0 CCABRO Fc1cnc(N[C@@H]2CO[C@]3(C2)CCC[NH2+]C3)nc1 ZINC000096223719 265334666 /nfs/dbraw/zinc/33/46/66/265334666.db2.gz DFEUIRFJYZACNH-JQWIXIFHSA-N 1 0 252.293 0.939 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1([NH3+])CO ZINC000218027364 276392492 /nfs/dbraw/zinc/39/24/92/276392492.db2.gz ZDPQEINZCNRYAS-TUAOUCFPSA-N 1 0 255.339 0.277 40 0 CCABRO COC[C@]1(C[NH3+])C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217978394 277269190 /nfs/dbraw/zinc/26/91/90/277269190.db2.gz NWFHAWKLBKPZNX-NWDGAFQWSA-N 1 0 255.339 0.824 40 0 CCABRO CC(C)(C)OC(=O)N1CCOC[C@]2(C[C@H](C[NH3+])CO2)C1 ZINC000091303306 278403302 /nfs/dbraw/zinc/40/33/02/278403302.db2.gz VAUTUPYFRABMRW-RISCZKNCSA-N 1 0 286.372 0.988 40 0 CCABRO C[C@@]1(O)C[N@H+](CC2CC2)CC[C@H]1n1ccc(=O)[nH]c1=O ZINC000257312150 279174406 /nfs/dbraw/zinc/17/44/06/279174406.db2.gz UMQZGDINHHKONX-BXUZGUMPSA-N 1 0 279.340 0.357 40 0 CCABRO O=C1CCC[C@H]2N=C(CN3CC[NH2+]CC3)S[C@@H]12 ZINC000036644198 280253698 /nfs/dbraw/zinc/25/36/98/280253698.db2.gz MIFLNDNORWSCHY-BXKDBHETSA-N 1 0 253.371 0.527 40 0 CCABRO COc1cccc(N2CC[C@H](C[NH3+])S2(=O)=O)c1 ZINC000260766206 328067359 /nfs/dbraw/zinc/06/73/59/328067359.db2.gz JGKBVSSAFLVQQD-LLVKDONJSA-N 1 0 256.327 0.562 40 0 CCABRO O[C@@H]1[C@@H](n2ccnc2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]C1CCC1 ZINC000952845040 841564168 /nfs/dbraw/zinc/56/41/68/841564168.db2.gz ZSNNHKRTCVVWDP-NJMOYASZSA-N 1 0 265.313 0.051 40 0 biogenic,in-vitro CCABRO COCC[N@H+]1CCc2ncc(CN3CCOCC3)n2CC1 ZINC000096067904 185085326 /nfs/dbraw/zinc/08/53/26/185085326.db2.gz UXLAFDSKAJRLIF-UHFFFAOYSA-N 1 0 294.399 0.220 40 0 CCABRO O=C(NC[C@H](O)c1ccc(F)cc1)[C@@H]1CCC[NH2+]1 ZINC000095097973 349591282 /nfs/dbraw/zinc/59/12/82/349591282.db2.gz QQZBAEQWKFAMRF-RYUDHWBXSA-N 1 0 252.289 0.727 40 0 CCABRO COc1nn(C)c2c1CCCN(C(=O)C[NH+](C)C)C2 ZINC000096083740 349617917 /nfs/dbraw/zinc/61/79/17/349617917.db2.gz QCYULDHNBDOOOK-UHFFFAOYSA-N 1 0 266.345 0.265 40 0 CCABRO CS(=O)(=O)N[C@@H]1CCO[C@]2(CC[N@@H+](C3CCC3)C2)C1 ZINC000096107911 349618156 /nfs/dbraw/zinc/61/81/56/349618156.db2.gz HGZDAZRNBIXILG-DGCLKSJQSA-N 1 0 288.413 0.712 40 0 CCABRO CCc1noc(-c2cncnc2N2CC[NH2+]CC2)n1 ZINC000096517312 349619799 /nfs/dbraw/zinc/61/97/99/349619799.db2.gz AAXCHGKJRCYCTM-UHFFFAOYSA-N 1 0 260.301 0.499 40 0 CCABRO O=c1ccc2c(Cl)cc(C[NH+](CCO)CCO)cc2[nH]1 ZINC000001717582 347961658 /nfs/dbraw/zinc/96/16/58/347961658.db2.gz ZBBYVTFASNCKBF-UHFFFAOYSA-N 1 0 296.754 0.968 40 0 CCABRO COc1ccc(C(=O)CN2CC[NH2+]CC2)cc1OC ZINC000019673223 348066667 /nfs/dbraw/zinc/06/66/67/348066667.db2.gz GDLVIQPIAFYSAT-UHFFFAOYSA-N 1 0 264.325 0.792 40 0 CCABRO Cn1cc(NC(=O)CN2CCC([NH+]3CCCC3)CC2)cn1 ZINC000019656123 348066723 /nfs/dbraw/zinc/06/67/23/348066723.db2.gz WSRMOWYZYBNGPW-UHFFFAOYSA-N 1 0 291.399 0.919 40 0 CCABRO CNC(=O)[C@@]1(C)CCC[N@H+](CC(=O)Nc2ccccn2)C1 ZINC000019746688 348068831 /nfs/dbraw/zinc/06/88/31/348068831.db2.gz GAVHOCVMMQUVOV-HNNXBMFYSA-N 1 0 290.367 0.868 40 0 CCABRO Cc1cccc(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000022030821 348081298 /nfs/dbraw/zinc/08/12/98/348081298.db2.gz GVOMHSSSQVZTOK-AWEZNQCLSA-N 1 0 264.369 0.982 40 0 CCABRO CCNc1ncc(C[NH2+]CCSc2nnnn2C)cn1 ZINC000062717541 348669123 /nfs/dbraw/zinc/66/91/23/348669123.db2.gz CZBOGKJFRCFIQR-UHFFFAOYSA-N 1 0 294.388 0.314 40 0 CCABRO CC(C)[N@H+]1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1nccn1C ZINC000067897345 348789521 /nfs/dbraw/zinc/78/95/21/348789521.db2.gz ZUIQGGVATHWCMN-NEPJUHHUSA-N 1 0 278.356 0.240 40 0 biogenic,in-vitro CCABRO [NH3+]CC(=O)NCC(=O)NC(=O)c1ccc2ccccc2c1 ZINC000079670273 349186724 /nfs/dbraw/zinc/18/67/24/349186724.db2.gz MCDKRUJTZIZMGV-UHFFFAOYSA-N 1 0 285.303 0.171 40 0 CCABRO Cn1ccc(CN2CCOCC23CC[NH2+]CC3)n1 ZINC000107493454 186175774 /nfs/dbraw/zinc/17/57/74/186175774.db2.gz OUUUONGFIDXBLN-UHFFFAOYSA-N 1 0 250.346 0.375 40 0 CCABRO CS(=O)(=O)NC1CC2(C1)CC[N@H+](Cc1ccncc1)C2 ZINC000108525455 186220753 /nfs/dbraw/zinc/22/07/53/186220753.db2.gz SEEPXEBGRHZQOQ-UHFFFAOYSA-N 1 0 295.408 0.985 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(N)C[NH3+] ZINC000218024797 351953609 /nfs/dbraw/zinc/95/36/09/351953609.db2.gz JIXGMOXYSCHMHC-WOPDTQHZSA-N 1 0 254.355 0.243 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)C[NH3+] ZINC000218614342 351959942 /nfs/dbraw/zinc/95/99/42/351959942.db2.gz YWTDIBYTBKXINR-WOPDTQHZSA-N 1 0 272.345 0.382 40 0 CCABRO CCOCC(=O)N1Cc2ccnn2C[C@H](C[NH+](C)C)C1 ZINC000248074439 352431521 /nfs/dbraw/zinc/43/15/21/352431521.db2.gz BQGLMJSAUCTMQD-GFCCVEGCSA-N 1 0 280.372 0.440 40 0 CCABRO C[N@H+]1Cc2cncn2[C@@H](COCC(=O)N2CCCC2)C1 ZINC000247961202 283255833 /nfs/dbraw/zinc/25/58/33/283255833.db2.gz DVCHMONFONRBJD-CYBMUJFWSA-N 1 0 278.356 0.509 40 0 CCABRO CN(C)C(=O)C[N@@H+]1CCC2(CN(C(=O)C3(F)CCC3)C2)C1 ZINC000585098992 359247464 /nfs/dbraw/zinc/24/74/64/359247464.db2.gz QLDAOIXJNIVJFC-UHFFFAOYSA-N 1 0 297.374 0.501 40 0 CCABRO C[C@@H]1C[C@@H]1C(=O)N1Cc2ccnn2[C@H](C[NH+](C)C)C1 ZINC000585095432 359247623 /nfs/dbraw/zinc/24/76/23/359247623.db2.gz XQNNNUSUPLOPDR-RTXFEEFZSA-N 1 0 262.357 0.984 40 0 CCABRO OC[C@H]1CCn2nccc2C[N@@H+]1C1CCOCC1 ZINC000585098154 359247927 /nfs/dbraw/zinc/24/79/27/359247927.db2.gz VDIDAKWMKDHOPX-CYBMUJFWSA-N 1 0 251.330 0.629 40 0 CCABRO C[NH+](C)C[C@]12COC[C@H]1CN(C(=O)C1CC(F)C1)C2 ZINC000585108232 359249451 /nfs/dbraw/zinc/24/94/51/359249451.db2.gz ALNUOACGYJDOAR-QKVQEHJESA-N 1 0 270.348 0.771 40 0 CCABRO CO[C@H]1CCN(C(=O)/C=C/C[NH+](C)C)C[C@@]12CCCO2 ZINC000585290028 359261992 /nfs/dbraw/zinc/26/19/92/359261992.db2.gz QAJZZTIDAROLCP-VZFYUFDISA-N 1 0 282.384 0.901 40 0 CCABRO COc1ncncc1NC(=O)N[C@@H]1CC[NH2+]C1(C)C ZINC000333086057 205019615 /nfs/dbraw/zinc/01/96/15/205019615.db2.gz BPZAATFUCXZHDD-SECBINFHSA-N 1 0 265.317 0.747 40 0 CCABRO COCC(=O)N[C@@H]1C[N@H+](CCc2ccccc2)C[C@H]1O ZINC000257208136 190012176 /nfs/dbraw/zinc/01/21/76/190012176.db2.gz BKWZZCYJCDJVSR-ZIAGYGMSSA-N 1 0 278.352 0.037 40 0 CCABRO CC(=O)N1CC[N@H+](CCC(N)=O)[C@H](c2ccccc2)C1 ZINC000257219003 190013822 /nfs/dbraw/zinc/01/38/22/190013822.db2.gz DFFRIMHRZVUTFF-AWEZNQCLSA-N 1 0 275.352 0.767 40 0 CCABRO COC(=O)c1cc2c(nc1-c1cnn(C)c1)CC[NH2+]CC2 ZINC000306132125 284537037 /nfs/dbraw/zinc/53/70/37/284537037.db2.gz KZLHLEKRMFOGBP-UHFFFAOYSA-N 1 0 286.335 0.957 40 0 CCABRO CNC(=O)[C@@H]1CN(C(=O)c2ccc(C)cc2)CC[N@H+](C)C1 ZINC000257234494 190017359 /nfs/dbraw/zinc/01/73/59/190017359.db2.gz GTUCFQHLBDQING-AWEZNQCLSA-N 1 0 289.379 0.745 40 0 CCABRO C[N@H+](C1CCOCC1)[C@H]1CCN(C(=O)C2CC2)CC[C@@H]1O ZINC000257261334 190022222 /nfs/dbraw/zinc/02/22/22/190022222.db2.gz LGVFTNZHZKZUGJ-GJZGRUSLSA-N 1 0 296.411 0.859 40 0 CCABRO C[NH+](C)C[C@]1(O)CCN(C(=O)Cc2ccncc2)C1 ZINC000257292387 190027912 /nfs/dbraw/zinc/02/79/12/190027912.db2.gz QLFUXMZUJHYWJD-CQSZACIVSA-N 1 0 263.341 0.149 40 0 CCABRO CCc1noc(CCC(=O)N2CC[C@@](O)(C[NH+](C)C)C2)n1 ZINC000257301644 190030183 /nfs/dbraw/zinc/03/01/83/190030183.db2.gz RZFRPGCACSZCOW-CQSZACIVSA-N 1 0 296.371 0.090 40 0 CCABRO CCc1nccn1CCC(=O)N1CC[C@](O)(C[NH+](C)C)C1 ZINC000257320103 190033342 /nfs/dbraw/zinc/03/33/42/190033342.db2.gz VVKMATUUSXFWLG-HNNXBMFYSA-N 1 0 294.399 0.361 40 0 CCABRO O=C(CCn1ccnc1)N1CC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000257339424 190036880 /nfs/dbraw/zinc/03/68/80/190036880.db2.gz ZBRFTOIUHKOOPH-OAHLLOKOSA-N 1 0 292.383 0.332 40 0 CCABRO CCc1nc(C)c(C[N@@H+]2CC[C@@H]3NC(=O)CO[C@H]3CC2)[nH]1 ZINC000257341013 190037191 /nfs/dbraw/zinc/03/71/91/190037191.db2.gz ZILWNGYULCVBFP-AAEUAGOBSA-N 1 0 292.383 0.760 40 0 CCABRO C[NH+]1CCC(CNC(=O)C(=O)NC(C)(C)C)CC1 ZINC000022999068 256842573 /nfs/dbraw/zinc/84/25/73/256842573.db2.gz CYVLHCUKLBYNQO-UHFFFAOYSA-N 1 0 255.362 0.359 40 0 CCABRO Cn1ncc2c1nc(Cl)nc2N1CC[NH2+]CC1 ZINC000038580491 388850910 /nfs/dbraw/zinc/85/09/10/388850910.db2.gz XQGRIOGGYYAWNX-UHFFFAOYSA-N 1 0 252.709 0.426 40 0 CCABRO CCCn1cc(S(=O)(=O)N2CCC[NH2+]CC2)cn1 ZINC000072209962 388960112 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CC[NH+](CC)C[C@H](O)CSc1nc2ncnc(N)c2[nH]1 ZINC000408722849 260029220 /nfs/dbraw/zinc/02/92/20/260029220.db2.gz GRLHCZJASRXJLP-QMMMGPOBSA-N 1 0 296.400 0.730 40 0 CCABRO c1cc(C[NH2+]Cc2cnc(N3CCOCC3)nc2)ccn1 ZINC000062717769 262303153 /nfs/dbraw/zinc/30/31/53/262303153.db2.gz BRUBFKVVSIQUKZ-UHFFFAOYSA-N 1 0 285.351 0.998 40 0 CCABRO C[C@@H]1CN(c2nc(Br)cnc2N)CC[NH2+]1 ZINC000006745320 274367693 /nfs/dbraw/zinc/36/76/93/274367693.db2.gz IXVFIGMMPKAQFO-ZCFIWIBFSA-N 1 0 272.150 0.619 40 0 CCABRO CC(=O)N(C(C)C)[C@@H]1CCCN(C(=O)[C@H](C)[NH3+])C1 ZINC000079417704 277956321 /nfs/dbraw/zinc/95/63/21/277956321.db2.gz QYWOHGLVGQKNIC-CMPLNLGQSA-N 1 0 255.362 0.582 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H]([NH3+])[C@@H]1c1ccc2c(c1)OCO2 ZINC000218137927 278117287 /nfs/dbraw/zinc/11/72/87/278117287.db2.gz WUYKPGAIHJVSNS-AXFHLTTASA-N 1 0 255.295 0.253 40 0 CCABRO [NH3+]C[C@H]1OC(=O)C(Br)=C1Br ZINC000035181679 279657416 /nfs/dbraw/zinc/65/74/16/279657416.db2.gz FCZPOMVBHSOQGX-UWTATZPHSA-N 1 0 270.908 0.872 40 0 CCABRO [NH3+]C[C@@]1(CO)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217999668 295261014 /nfs/dbraw/zinc/26/10/14/295261014.db2.gz MBMASDBMXQUWKW-WDEREUQCSA-N 1 0 275.757 0.823 40 0 CCABRO C[NH+](C)CCNC(=O)c1cccc(NS(C)(=O)=O)c1 ZINC000013670815 326841358 /nfs/dbraw/zinc/84/13/58/326841358.db2.gz XVAQTXXKPNPZFE-UHFFFAOYSA-N 1 0 285.369 0.350 40 0 CCABRO C[NH+]1CCC(C(=O)NCCCn2ccnc2)CC1 ZINC000201736118 523751499 /nfs/dbraw/zinc/75/14/99/523751499.db2.gz KYJOTMRYVIXLRE-UHFFFAOYSA-N 1 0 250.346 0.731 40 0 CCABRO C[C@H]1CCCC[C@H]1NC(=O)C(=O)NCCC[NH+](C)C ZINC000170386413 230395178 /nfs/dbraw/zinc/39/51/78/230395178.db2.gz AMDWHIRLSNGZLL-NWDGAFQWSA-N 1 0 269.389 0.749 40 0 CCABRO CNC(=O)[C@@]12CCO[C@@H]1CC[N@H+](Cc1cnn(C)c1)C2 ZINC000096038758 185069546 /nfs/dbraw/zinc/06/95/46/185069546.db2.gz XSPUACQPKRVZPK-TZMCWYRMSA-N 1 0 278.356 0.147 40 0 CCABRO COCC[N@@H+]1CC[C@@]12CCN(C(=O)c1nccn1C)C2 ZINC000096075968 185090177 /nfs/dbraw/zinc/09/01/77/185090177.db2.gz VEOYDHOTZJJSCP-CQSZACIVSA-N 1 0 278.356 0.357 40 0 CCABRO CC(=O)N1C[C@@H]2C[N@H+](Cc3cccnc3)CCO[C@@H]2C1 ZINC000096108134 185099584 /nfs/dbraw/zinc/09/95/84/185099584.db2.gz ZMUPFBFOPBCWOE-LSDHHAIUSA-N 1 0 275.352 0.761 40 0 CCABRO C[N@@H+]1[C@H](Cn2cncn2)C[C@@H]2CN(c3ncccn3)CC[C@@H]21 ZINC000096064387 349616534 /nfs/dbraw/zinc/61/65/34/349616534.db2.gz QHIWWBSLLPCYQB-RDBSUJKOSA-N 1 0 299.382 0.667 40 0 CCABRO CS(=O)(=O)N1CC[NH+](C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000019572533 348066084 /nfs/dbraw/zinc/06/60/84/348066084.db2.gz SQEPXEYASAOAHF-FRRDWIJNSA-N 1 0 270.398 0.776 40 0 CCABRO C[NH+]1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1 ZINC000067445956 348774672 /nfs/dbraw/zinc/77/46/72/348774672.db2.gz XPIWQFQGRYORRQ-UHFFFAOYSA-N 1 0 297.380 0.614 40 0 CCABRO C[NH+]1CCC(NC2(Cc3cc(CO)on3)COC2)CC1 ZINC000067898076 348789805 /nfs/dbraw/zinc/78/98/05/348789805.db2.gz ZIEIITANRCOMCT-UHFFFAOYSA-N 1 0 281.356 0.162 40 0 biogenic,in-vitro CCABRO CC1(C)[C@@H]2CC[C@@]1(C(=O)N1CC[NH2+]CC1)[C@@H](O)C2 ZINC000216518361 351942958 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ZINC000585108311 359249080 /nfs/dbraw/zinc/24/90/80/359249080.db2.gz YJEAWMMFKPPCDO-RISCZKNCSA-N 1 0 278.356 0.070 40 0 CCABRO Cc1ccc(OC[C@]2(O)CC[N@H+](CCC(N)=O)C2)cc1 ZINC000585269002 359254990 /nfs/dbraw/zinc/25/49/90/359254990.db2.gz HDRKXYZPCIGKCV-HNNXBMFYSA-N 1 0 278.352 0.686 40 0 CCABRO Cc1cnn(CC(=O)N2CC[C@H](O)[C@@H]([NH+](C)C)CC2)c1 ZINC000257207393 190011410 /nfs/dbraw/zinc/01/14/10/190011410.db2.gz BHNUNZKPYNIKEY-STQMWFEESA-N 1 0 280.372 0.105 40 0 CCABRO C[NH2+]CC(=O)N1CCC[C@H](c2ccnc(=O)[nH]2)C1 ZINC000257209176 190012489 /nfs/dbraw/zinc/01/24/89/190012489.db2.gz BPHHPYVVRMBLRR-VIFPVBQESA-N 1 0 250.302 0.108 40 0 CCABRO CC(=O)N1CCO[C@](C)(C(=O)NCC[NH+]2CCCCC2)C1 ZINC000257222876 190014729 /nfs/dbraw/zinc/01/47/29/190014729.db2.gz DUYPGFMVVCWWES-HNNXBMFYSA-N 1 0 297.399 0.226 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCCN(C(=O)c2cc[nH]n2)CC1 ZINC000257242576 190018310 /nfs/dbraw/zinc/01/83/10/190018310.db2.gz IDEFWGWZORTABW-CYBMUJFWSA-N 1 0 266.345 0.329 40 0 CCABRO NC(=O)C[N@@H+]1CCC[C@@](O)(COc2ccc(F)cc2)CC1 ZINC000257246881 190019063 /nfs/dbraw/zinc/01/90/63/190019063.db2.gz IWGPYBIQORXFCJ-HNNXBMFYSA-N 1 0 296.342 0.907 40 0 CCABRO [NH3+]CCOc1ccc(C(=O)N[C@@H]2CCC[C@@H](O)[C@@H]2O)cc1 ZINC000257253518 190021024 /nfs/dbraw/zinc/02/10/24/190021024.db2.gz JZGLEQLQSYYANW-MGPQQGTHSA-N 1 0 294.351 0.028 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)Cc2ccccc2F)C1 ZINC000257321574 190033627 /nfs/dbraw/zinc/03/36/27/190033627.db2.gz WCFFMAZSITWZNY-HNNXBMFYSA-N 1 0 280.343 0.893 40 0 CCABRO Cc1ccc2nccc(N3CC[C@](O)(C[NH3+])C3)c2n1 ZINC000257336563 190036614 /nfs/dbraw/zinc/03/66/14/190036614.db2.gz YOZRELWTUQYJNW-AWEZNQCLSA-N 1 0 258.325 0.838 40 0 CCABRO O=C(NC[C@H]1OC[C@@H]([NH2+]C2CCCC2)[C@@H]1O)C1CC1 ZINC000096296086 256793155 /nfs/dbraw/zinc/79/31/55/256793155.db2.gz RJVVLWZXXAPRLX-UPJWGTAASA-N 1 0 268.357 0.173 40 0 biogenic,in-vitro CCABRO Fc1cnc(NC[C@H]2CO[C@@]3(C2)C[NH2+]CCOC3)nc1 ZINC000096240579 256829571 /nfs/dbraw/zinc/82/95/71/256829571.db2.gz UKEIDCHBDSGIIJ-GWCFXTLKSA-N 1 0 282.319 0.423 40 0 CCABRO CSC[C@H]1C[N@H+](Cc2c[nH]c3c2ncnc3N)C[C@@H]1O ZINC000011686540 388773925 /nfs/dbraw/zinc/77/39/25/388773925.db2.gz NTHMDFGHOCNNOE-ZJUUUORDSA-N 1 0 293.396 0.696 40 0 in-vivo CCABRO C[NH2+]CCC[NH2+]Cc1ccc(OCC(=O)[O-])cc1 ZINC000062716808 388938621 /nfs/dbraw/zinc/93/86/21/388938621.db2.gz AJARCCXMOMNSFX-UHFFFAOYSA-N 1 0 252.314 0.849 40 0 CCABRO C[C@H]([NH3+])C(=O)N1CC[C@@H](N(C)C(=O)OC(C)(C)C)C1 ZINC000079409523 388996161 /nfs/dbraw/zinc/99/61/61/388996161.db2.gz BNKZLILNRMCUAU-VHSXEESVSA-N 1 0 271.361 0.801 40 0 CCABRO COc1ccc(CN(C(=O)[C@@H]([NH3+])C(C)C)C2CC2)nn1 ZINC000079435910 388996679 /nfs/dbraw/zinc/99/66/79/388996679.db2.gz OTUNLUZIMSEZGT-ZDUSSCGKSA-N 1 0 278.356 0.960 40 0 CCABRO CC(=O)N(C)[C@H]1CCCC[C@H]1NC(=O)[C@@H]([NH3+])C(C)C ZINC000079417921 388996856 /nfs/dbraw/zinc/99/68/56/388996856.db2.gz WPTRVKASVHYJAX-AGIUHOORSA-N 1 0 269.389 0.875 40 0 CCABRO Cc1nnn2c1CO[C@H](C[NH2+]Cc1c(C)noc1C)C2 ZINC000096199148 389050681 /nfs/dbraw/zinc/05/06/81/389050681.db2.gz ASMNOAYREACJNJ-LLVKDONJSA-N 1 0 277.328 0.880 40 0 CCABRO CCCS(=O)(=O)N1CC[C@]2(C1)C[N@H+](C)C[C@H]2COC ZINC000096217992 389052811 /nfs/dbraw/zinc/05/28/11/389052811.db2.gz RNALIFBMSLXMHQ-QWHCGFSZSA-N 1 0 290.429 0.626 40 0 CCABRO O=C1CO[C@]2(CN1c1ccsc1)C[NH2+]CCOC2 ZINC000096240252 389055019 /nfs/dbraw/zinc/05/50/19/389055019.db2.gz AGVYLBUROPBNFQ-LBPRGKRZSA-N 1 0 268.338 0.470 40 0 CCABRO CCN1CCNC(=O)C12CC[NH+](Cc1cccnc1)CC2 ZINC000096230417 389055284 /nfs/dbraw/zinc/05/52/84/389055284.db2.gz RTMCSEDVPYEIFJ-UHFFFAOYSA-N 1 0 288.395 0.868 40 0 CCABRO COCCN1C[C@@H]2C[N@H+](Cc3cccnc3)C[C@@H]2C1=O ZINC000096244979 389056376 /nfs/dbraw/zinc/05/63/76/389056376.db2.gz MESBLOSURIRESD-KBPBESRZSA-N 1 0 275.352 0.618 40 0 CCABRO Cc1nc(N2CCOCC2)nc2c1COC[C@]21CC[NH2+]C1 ZINC000096244582 389056393 /nfs/dbraw/zinc/05/63/93/389056393.db2.gz BPNNJYOKKYQAND-OAHLLOKOSA-N 1 0 290.367 0.383 40 0 CCABRO CC(C)NC(=O)c1cc2c(nc1N(C)C)CC[NH2+]CC2 ZINC000096260346 389058324 /nfs/dbraw/zinc/05/83/24/389058324.db2.gz JQTQIBVEZSAGQW-UHFFFAOYSA-N 1 0 276.384 0.974 40 0 CCABRO CNC(=O)CC[N@@H+]1CCO[C@H]2CC[C@@H](OC)C[C@@H]21 ZINC000096484551 389061702 /nfs/dbraw/zinc/06/17/02/389061702.db2.gz WBFWSECKUOYFCO-WOPDTQHZSA-N 1 0 256.346 0.391 40 0 CCABRO CCS(=O)(=O)[C@@H](CO)[C@@H]([NH3+])c1ccc(C)cc1 ZINC000096525224 389064792 /nfs/dbraw/zinc/06/47/92/389064792.db2.gz GGSPFSFJGRUMBT-RYUDHWBXSA-N 1 0 257.355 0.790 40 0 CCABRO COCC[N@@H+]1CCc2ncnc(N(C)C)c2CC1 ZINC000096084014 389044809 /nfs/dbraw/zinc/04/48/09/389044809.db2.gz OMFXYTCBHBRRPP-UHFFFAOYSA-N 1 0 250.346 0.590 40 0 CCABRO CC(=O)NCC[C@H]1CCC[N@H+]1Cc1cnn(C)c1 ZINC000205676566 389130088 /nfs/dbraw/zinc/13/00/88/389130088.db2.gz WYKBGDNMQQAMBE-CYBMUJFWSA-N 1 0 250.346 0.911 40 0 CCABRO Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2([NH3+])CO)cc1 ZINC000242688399 389202790 /nfs/dbraw/zinc/20/27/90/389202790.db2.gz VPGRLJSUJARDSN-UTUOFQBUSA-N 1 0 255.339 0.195 40 0 CCABRO COc1ccccc1C(=O)NCCN1CC[NH+](C)CC1 ZINC000022830029 171399766 /nfs/dbraw/zinc/39/97/66/171399766.db2.gz GIGSTVUZJMWKOX-UHFFFAOYSA-N 1 0 277.368 0.672 40 0 CCABRO Cc1nc(NCCN2CCCC2=O)cc([C@@H]2CC[NH2+]C2)n1 ZINC000072365321 176380646 /nfs/dbraw/zinc/38/06/46/176380646.db2.gz FEKALMDKLPTUPL-GFCCVEGCSA-N 1 0 289.383 0.896 40 0 CCABRO CN1c2ccccc2[C@@H]2C(=O)N(C[C@@H]3C[NH+]=CN3)CC[C@H]21 ZINC000245190523 273943884 /nfs/dbraw/zinc/94/38/84/273943884.db2.gz NLTSRERDVMFSQD-GLQYFDAESA-N 1 0 284.363 0.821 40 0 CCABRO CC(=O)N(C)[C@H]1CCCN(C(=O)[C@@H]([NH3+])C(C)C)C1 ZINC000079417888 276947634 /nfs/dbraw/zinc/94/76/34/276947634.db2.gz UKJBYVQEHLFVTB-RYUDHWBXSA-N 1 0 255.362 0.439 40 0 CCABRO CC(=O)N1C[C@@H]2C[N@@H+](C3CCOCC3)CCN2C(C)(C)C1 ZINC000253401139 277018543 /nfs/dbraw/zinc/01/85/43/277018543.db2.gz MNOMQWKOMSDIDA-HNNXBMFYSA-N 1 0 295.427 0.792 40 0 biogenic,in-vitro CCABRO COC[C@@]1(C[NH3+])C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217978311 277256449 /nfs/dbraw/zinc/25/64/49/277256449.db2.gz NWFHAWKLBKPZNX-RYUDHWBXSA-N 1 0 255.339 0.824 40 0 CCABRO CNc1nc([C@@H]2CCC[NH2+]2)nc2c1CCN(C(C)=O)C2 ZINC000257198053 277305461 /nfs/dbraw/zinc/30/54/61/277305461.db2.gz RJEISTRDJXRCBS-NSHDSACASA-N 1 0 275.356 0.847 40 0 CCABRO CCOC(=O)C[C@@H]1C[C@@](C[NH3+])(C(=O)OCC)CO1 ZINC000005158878 279560639 /nfs/dbraw/zinc/56/06/39/279560639.db2.gz LTRDAJATASWHPT-SKDRFNHKSA-N 1 0 259.302 0.237 40 0 CCABRO C[C@@H]1N(Cc2cccnc2)C(=O)COC12CC[NH2+]CC2 ZINC000306135390 297517308 /nfs/dbraw/zinc/51/73/08/297517308.db2.gz OPOHPICBMFNEFB-LBPRGKRZSA-N 1 0 275.352 0.951 40 0 CCABRO C[C@H]([NH3+])C(=O)N[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000079391189 298948067 /nfs/dbraw/zinc/94/80/67/298948067.db2.gz GYYFNARADWMCJY-UWVGGRQHSA-N 1 0 271.361 0.849 40 0 CCABRO OCC[NH2+]CCCNCc1cnc(N2CCCC2)nc1 ZINC000062718500 327915435 /nfs/dbraw/zinc/91/54/35/327915435.db2.gz LFBDDAVYGPEZFJ-UHFFFAOYSA-N 1 0 279.388 0.138 40 0 CCABRO CC(C)n1ncc(N)c1C(=O)NCCC[NH+](C)C ZINC000685936116 570388471 /nfs/dbraw/zinc/38/84/71/570388471.db2.gz FXMUUAGGPCQCRQ-UHFFFAOYSA-N 1 0 253.350 0.728 40 0 CCABRO CCn1nc(N)cc1C(=O)NCCC[NH+](CC)CC ZINC000685936786 570388511 /nfs/dbraw/zinc/38/85/11/570388511.db2.gz YKCZTNUKDBYAMS-UHFFFAOYSA-N 1 0 267.377 0.947 40 0 CCABRO O[C@@H]1[C@@H](n2ccnc2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]CC1CCCC1 ZINC000952845022 841564375 /nfs/dbraw/zinc/56/43/75/841564375.db2.gz YZBPLUPLFVQHJX-ARILJUKYSA-N 1 0 293.367 0.689 40 0 biogenic,in-vitro CCABRO CC(C)C[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cccn2)[C@H]1O ZINC000952844736 841565034 /nfs/dbraw/zinc/56/50/34/841565034.db2.gz HXUNBRLPFCGHOL-NJMOYASZSA-N 1 0 267.329 0.154 40 0 biogenic,in-vitro CCABRO C[C@H]1CCCC[C@H]1NC(=O)C(=O)NCC[NH+](C)C ZINC000170387647 230395228 /nfs/dbraw/zinc/39/52/28/230395228.db2.gz UWDCWEATAUTYKN-WDEREUQCSA-N 1 0 255.362 0.359 40 0 CCABRO CC[N@H+]1C[C@@H](NC(=O)c2ccnnc2)[C@H]2OCCC[C@H]2C1 ZINC000096040666 185069212 /nfs/dbraw/zinc/06/92/12/185069212.db2.gz QHDSMCOGLPWLJA-MJBXVCDLSA-N 1 0 290.367 0.706 40 0 CCABRO CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CC[N@@H+]2Cc2ccccn2)O1 ZINC000096057368 185077793 /nfs/dbraw/zinc/07/77/93/185077793.db2.gz MTRCDZFYURJQBJ-MCIONIFRSA-N 1 0 275.352 0.950 40 0 CCABRO Cc1nnn2c1COC[C@@H](C[NH2+]Cc1cnn(C)c1)C2 ZINC000096061112 185082944 /nfs/dbraw/zinc/08/29/44/185082944.db2.gz RBTGJBSWKLXHOX-LBPRGKRZSA-N 1 0 276.344 0.256 40 0 CCABRO C[N@@H+]1CCOC[C@]2(CCCN(C(=O)c3ccnnc3)C2)C1 ZINC000096100167 185097672 /nfs/dbraw/zinc/09/76/72/185097672.db2.gz FSCLMZUBVRLXMQ-OAHLLOKOSA-N 1 0 290.367 0.661 40 0 CCABRO OCC[N@@H+]1CCC[C@@]2(C[C@H](Nc3ncccn3)CO2)C1 ZINC000096223694 349618317 /nfs/dbraw/zinc/61/83/17/349618317.db2.gz RVXZKHAPGIFLOJ-GXTWGEPZSA-N 1 0 278.356 0.504 40 0 CCABRO OCC[N@@H+]1CCC[C@]2(C[C@H](Nc3ncccn3)CO2)C1 ZINC000096223699 349617817 /nfs/dbraw/zinc/61/78/17/349617817.db2.gz RVXZKHAPGIFLOJ-JSGCOSHPSA-N 1 0 278.356 0.504 40 0 CCABRO CC1(C)C(=O)[C@@]2(C(=O)N3CC[NH2+]CC3)CC[C@@H]1C2 ZINC000085385538 179046296 /nfs/dbraw/zinc/04/62/96/179046296.db2.gz SOOJMVUQHXUCBV-QMTHXVAHSA-N 1 0 250.342 0.814 40 0 CCABRO O=C(N[C@@H]1CCO[C@]2(CC[NH2+]C2)C1)N1CCCC1 ZINC000306124603 295771825 /nfs/dbraw/zinc/77/18/25/295771825.db2.gz BUCBRWKBXBYEQS-DGCLKSJQSA-N 1 0 253.346 0.703 40 0 CCABRO CC[C@H](CO)[NH2+]C[C@@H](O)COc1ccc(C(C)=O)cc1 ZINC000002684803 347970360 /nfs/dbraw/zinc/97/03/60/347970360.db2.gz BJZSKZVIWNGLGH-ZIAGYGMSSA-N 1 0 281.352 0.989 40 0 CCABRO CCS(=O)(=O)N1CC[N@@H+]2C[C@@H](OCC3CC3)C[C@H]2C1 ZINC000253490146 352536594 /nfs/dbraw/zinc/53/65/94/352536594.db2.gz HPVBSMKDWJQRSM-STQMWFEESA-N 1 0 288.413 0.521 40 0 CCABRO C[NH+]1CCN(c2nc(-c3ccco3)cc(=O)[nH]2)CC1 ZINC000009225282 348013730 /nfs/dbraw/zinc/01/37/30/348013730.db2.gz VFZGPNVYQJZHSD-UHFFFAOYSA-N 1 0 260.297 0.782 40 0 CCABRO COCCNC(=O)[C@H]([NH3+])Cc1c[nH]c2ccccc12 ZINC000064875595 348705417 /nfs/dbraw/zinc/70/54/17/348705417.db2.gz PACUYQRXVZHEIY-GFCCVEGCSA-N 1 0 261.325 0.800 40 0 CCABRO OCCc1cc(CC2([NH2+]C3CCC3)COC2)no1 ZINC000067897743 348789818 /nfs/dbraw/zinc/78/98/18/348789818.db2.gz PDCHHPWAZDGRNV-UHFFFAOYSA-N 1 0 252.314 0.663 40 0 biogenic,in-vitro CCABRO CCC[NH2+]C1(Cc2cc(CN3CCOCC3)on2)COC1 ZINC000067898408 348789927 /nfs/dbraw/zinc/78/99/27/348789927.db2.gz QIIDWBSIVRKVDH-UHFFFAOYSA-N 1 0 295.383 0.818 40 0 biogenic,in-vitro CCABRO CC[N@@H+]1CCC[C@@H]1CNC(=O)NCc1ncn(C)n1 ZINC000092284406 180357187 /nfs/dbraw/zinc/35/71/87/180357187.db2.gz HKSVOCDYKDTSHG-SNVBAGLBSA-N 1 0 266.349 0.099 40 0 CCABRO Cn1cc(CN2CCO[C@@H]3[C@H](CO)CC[C@@H]32)cn1 ZINC000107803746 186191929 /nfs/dbraw/zinc/19/19/29/186191929.db2.gz FYSBOQUOJXQKJR-RWMBFGLXSA-N 1 0 251.330 0.392 40 0 CCABRO COCC1(C[NH3+])C[C@@H]2[C@H](C1)[C@@H]1CS(=O)(=O)C[C@@H]21 ZINC000217452470 351947744 /nfs/dbraw/zinc/94/77/44/351947744.db2.gz LBJYEWVUWWONEY-DHLNJSKSSA-N 1 0 259.371 0.279 40 0 CCABRO COC[C@@]1(C[NH3+])[C@@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O ZINC000218072813 351954433 /nfs/dbraw/zinc/95/44/33/351954433.db2.gz BYZSVOQAKOQSBB-IHRRRGAJSA-N 1 0 299.392 0.797 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1([NH3+])CO ZINC000218420237 351958199 /nfs/dbraw/zinc/95/81/99/351958199.db2.gz RMAFVSWNPSFVRM-MXWKQRLJSA-N 1 0 275.757 0.540 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)C[NH3+] ZINC000218513438 351959043 /nfs/dbraw/zinc/95/90/43/351959043.db2.gz NMRBBKOHHVRJPC-AXFHLTTASA-N 1 0 274.773 0.507 40 0 CCABRO CNC(=O)[C@@H](C1CC1)[N@@H+]1CCC[C@H]1C(=O)N1CCCCC1 ZINC000225404750 352003162 /nfs/dbraw/zinc/00/31/62/352003162.db2.gz LIIKIQRVDHPJGF-UONOGXRCSA-N 1 0 293.411 0.988 40 0 biogenic,in-vitro CCABRO O=C(NCCc1nc2cc(F)ccc2[nH]1)[C@H]1CC[NH2+]C1 ZINC000237720535 352281243 /nfs/dbraw/zinc/28/12/43/352281243.db2.gz XGOJPZYQSLOLCC-VIFPVBQESA-N 1 0 276.315 0.970 40 0 CCABRO CC(C)c1nccc(C[C@H]2[C@H]([NH3+])C[C@@H](O)[C@@H]2CO)n1 ZINC000604382348 363193139 /nfs/dbraw/zinc/19/31/39/363193139.db2.gz OVYDKICWQWLCBL-FDYHWXHSSA-N 1 0 265.357 0.459 40 0 biogenic,in-vitro CCABRO O=C(NCc1ccco1)[C@H]1COC[C@H]2C[NH2+]C[C@H]21 ZINC000306143723 354173527 /nfs/dbraw/zinc/17/35/27/354173527.db2.gz YKNBAMQUMYSBQG-JLLWLGSASA-N 1 0 250.298 0.378 40 0 CCABRO COC1CC([NH2+]C[C@H]2CCCC[C@@H]2NS(C)(=O)=O)C1 ZINC000332455026 354676210 /nfs/dbraw/zinc/67/62/10/354676210.db2.gz NGOZSMLWWZNMAW-XVSSEFHLSA-N 1 0 290.429 0.861 40 0 CCABRO C[N@@H+]1CCC[C@H]1CCN1CCC[C@@H](n2cc(CO)nn2)C1 ZINC000328768184 202047482 /nfs/dbraw/zinc/04/74/82/202047482.db2.gz HXIHWCRDNRUSLM-LSDHHAIUSA-N 1 0 293.415 0.892 40 0 CCABRO C[N@@H+]1CCC[C@@H]1CCN1CCC[C@H](n2cc(CO)nn2)C1 ZINC000328768181 202047802 /nfs/dbraw/zinc/04/78/02/202047802.db2.gz HXIHWCRDNRUSLM-CABCVRRESA-N 1 0 293.415 0.892 40 0 CCABRO OCCNc1nc(NCCc2ccncc2)cc(C2CC2)[nH+]1 ZINC000328957133 202129574 /nfs/dbraw/zinc/12/95/74/202129574.db2.gz AJGKWXMESDHSBB-UHFFFAOYSA-N 1 0 299.378 0.652 40 0 CCABRO CNC(=O)C[C@]1(COC)CCC[N@@H+]1Cc1cn(C)cn1 ZINC000585277728 359259276 /nfs/dbraw/zinc/25/92/76/359259276.db2.gz XHVUGMUZFXJIIY-AWEZNQCLSA-N 1 0 280.372 0.537 40 0 CCABRO C[NH+](C)CCN1C[C@@H]2CN(C(=O)C3CC(F)C3)C[C@@H]2C1=O ZINC000585107391 359248942 /nfs/dbraw/zinc/24/89/42/359248942.db2.gz WZFFDTYIAXFDDP-KPFVRQRISA-N 1 0 297.374 0.213 40 0 CCABRO C[NH2+]CC(=O)N1CCO[C@](CO)(Cc2ccc(F)cc2)C1 ZINC000585269016 359255108 /nfs/dbraw/zinc/25/51/08/359255108.db2.gz HQUAJWQITNVHKC-OAHLLOKOSA-N 1 0 296.342 0.178 40 0 CCABRO Cc1cccc(C[C@]2(CO)C[N@H+](CCC(N)=O)CCO2)c1 ZINC000585275470 359256788 /nfs/dbraw/zinc/25/67/88/359256788.db2.gz FCAKSJCUXVRFNK-MRXNPFEDSA-N 1 0 292.379 0.476 40 0 CCABRO COC[C@@]1(CC(N)=O)CCC[N@@H+]1Cc1ccnc(C)n1 ZINC000585276894 359258018 /nfs/dbraw/zinc/25/80/18/359258018.db2.gz SOPUUBFTSNJEJK-AWEZNQCLSA-N 1 0 278.356 0.641 40 0 CCABRO O[C@@H]1COC[C@@H](C[NH2+]Cc2cc3ccccc3o2)[C@@H]1O ZINC000585287310 359260762 /nfs/dbraw/zinc/26/07/62/359260762.db2.gz XJOMCWDZHXPVKO-KYOSRNDESA-N 1 0 277.320 0.891 40 0 CCABRO O=C(NCc1ccccc1)c1nnc2n1C[C@@H]1C[NH2+]C[C@@H]1C2 ZINC000306141149 284007658 /nfs/dbraw/zinc/00/76/58/284007658.db2.gz VMMOHAQVJRZIHK-STQMWFEESA-N 1 0 297.362 0.600 40 0 CCABRO NC(=[NH2+])COc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000226104941 189769344 /nfs/dbraw/zinc/76/93/44/189769344.db2.gz RTMMPSNBBPRZCB-UHFFFAOYSA-N 1 0 283.353 0.786 40 0 CCABRO O=C(N[C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O)c1ccncn1 ZINC000257202851 190010884 /nfs/dbraw/zinc/01/08/84/190010884.db2.gz ANRPBCJFTQRVFF-MRVWCRGKSA-N 1 0 290.367 0.584 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)/C=C/c2ccccc2)C[C@H]1O ZINC000257205369 190011443 /nfs/dbraw/zinc/01/14/43/190011443.db2.gz AYSSYTQVXSBIAM-SJXIGLKTSA-N 1 0 260.337 0.833 40 0 CCABRO [NH3+]CC(=O)N1Cc2nccn2C[C@@H]1c1ccccc1 ZINC000257210778 190012221 /nfs/dbraw/zinc/01/22/21/190012221.db2.gz BWDWUYNKRRUPNW-GFCCVEGCSA-N 1 0 256.309 0.925 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)Cn2cnc3ccccc32)C[C@H]1O ZINC000257212672 190013137 /nfs/dbraw/zinc/01/31/37/190013137.db2.gz CELBTZYPYXEILJ-ZIAGYGMSSA-N 1 0 288.351 0.170 40 0 CCABRO CN(C)C(=O)[C@H]1CN(Cc2cncs2)CC[N@H+](C)C1 ZINC000257246065 190019113 /nfs/dbraw/zinc/01/91/13/190019113.db2.gz ISHWEDABRQPERF-LLVKDONJSA-N 1 0 282.413 0.595 40 0 CCABRO Nc1nc2c(cc1C(=O)NCc1ccccn1)C[NH2+]CC2 ZINC000257265954 190023082 /nfs/dbraw/zinc/02/30/82/190023082.db2.gz MAZWAGFYGOVXGU-UHFFFAOYSA-N 1 0 283.335 0.635 40 0 CCABRO C[NH+](C)C[C@]1(O)CCN(C(=O)COc2cccc(F)c2)C1 ZINC000257303641 190030593 /nfs/dbraw/zinc/03/05/93/190030593.db2.gz SIAQKZVQKXVWIU-OAHLLOKOSA-N 1 0 296.342 0.730 40 0 CCABRO CNc1ccc(C[C@H]2COCC[N@H+](CCOC)C2)nn1 ZINC000257343852 190037488 /nfs/dbraw/zinc/03/74/88/190037488.db2.gz ZUQXWZQTKPWVAJ-GFCCVEGCSA-N 1 0 280.372 0.656 40 0 CCABRO CNC(=O)c1cccc([C@H]2C[NH2+]CCN2Cc2ncc[nH]2)c1 ZINC000257327953 190034974 /nfs/dbraw/zinc/03/49/74/190034974.db2.gz XDMUCVHPKUEBCY-CQSZACIVSA-N 1 0 299.378 0.916 40 0 CCABRO C[N@@H+]1C[C@H](c2ccccc2)[C@H]2CN(CC(N)=O)CC[C@H]21 ZINC000257337948 190036588 /nfs/dbraw/zinc/03/65/88/190036588.db2.gz YVCRSNAQXGQURM-RBSFLKMASA-N 1 0 273.380 0.891 40 0 CCABRO COC[C@H]1CN(C(=O)C[NH+](C)C)Cc2cnn(C)c21 ZINC000096198223 256820001 /nfs/dbraw/zinc/82/00/01/256820001.db2.gz HGRXOKNCWQDGJW-LLVKDONJSA-N 1 0 266.345 0.054 40 0 CCABRO COCCN1CC2(CC[NH2+]CC2)[C@H](COC)C1=O ZINC000096207664 256823897 /nfs/dbraw/zinc/82/38/97/256823897.db2.gz TZGLWCIQGXJUQV-LLVKDONJSA-N 1 0 256.346 0.107 40 0 CCABRO O=C(CN1CC[NH2+]CC1)NCc1ccc(Cl)cc1 ZINC000023292075 388802949 /nfs/dbraw/zinc/80/29/49/388802949.db2.gz FDCGOBWNHQVFRU-UHFFFAOYSA-N 1 0 267.760 0.861 40 0 CCABRO NC(=[NH2+])CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000049468277 388919745 /nfs/dbraw/zinc/91/97/45/388919745.db2.gz SLLUDXLHSGXMRK-UHFFFAOYSA-N 1 0 297.380 0.576 40 0 CCABRO CC(C)[NH2+]Cc1nn(C)c2c1CS(=O)(=O)CC2 ZINC000072209753 388959847 /nfs/dbraw/zinc/95/98/47/388959847.db2.gz KPNMVDPHLZGAKI-UHFFFAOYSA-N 1 0 257.359 0.389 40 0 CCABRO C[C@H]([NH3+])C(=O)N[C@H]1CCN(C(=O)OCc2ccccc2)C1 ZINC000079393026 388995218 /nfs/dbraw/zinc/99/52/18/388995218.db2.gz HNSGUIRLLWEHCG-AAEUAGOBSA-N 1 0 291.351 0.861 40 0 CCABRO [NH3+]CC(=O)NC[C@@H]1CCN(C(=O)OCc2ccccc2)C1 ZINC000079392802 388995484 /nfs/dbraw/zinc/99/54/84/388995484.db2.gz JFFOXQFCHFLFIP-ZDUSSCGKSA-N 1 0 291.351 0.720 40 0 CCABRO [NH3+]CCN1CC[C@@H](NC(=O)OCc2ccccc2)C1 ZINC000079411349 388996298 /nfs/dbraw/zinc/99/62/98/388996298.db2.gz WXNNDFRISMAHKB-CYBMUJFWSA-N 1 0 263.341 0.946 40 0 CCABRO CC(=O)N(C1CC1)C1CCN(C(=O)[C@@H]([NH3+])C(C)C)CC1 ZINC000079418102 388996909 /nfs/dbraw/zinc/99/69/09/388996909.db2.gz NVDYYJKWIWLRDA-AWEZNQCLSA-N 1 0 281.400 0.972 40 0 CCABRO C[C@H]1CN(C(=O)c2cccc3c2OCCO3)CC[NH2+]1 ZINC000079440488 388997222 /nfs/dbraw/zinc/99/72/22/388997222.db2.gz KIGGVGXYKILLBM-JTQLQIEISA-N 1 0 262.309 0.892 40 0 CCABRO Cc1nnn2c1CO[C@@H](C[NH2+]Cc1nccs1)C2 ZINC000096199145 389050387 /nfs/dbraw/zinc/05/03/87/389050387.db2.gz PFKAKLILTOIEJG-VIFPVBQESA-N 1 0 265.342 0.732 40 0 CCABRO Cc1nnn2c1COC[C@@H](C[NH2+]Cc1nccs1)C2 ZINC000096199309 389050436 /nfs/dbraw/zinc/05/04/36/389050436.db2.gz QBCFREARWJOXAB-JTQLQIEISA-N 1 0 279.369 0.979 40 0 CCABRO O=C(c1cccnc1)N1CCC2(C[NH+](CCO)C2)C1 ZINC000096202790 389051468 /nfs/dbraw/zinc/05/14/68/389051468.db2.gz YSVYPLJDUIWRTL-UHFFFAOYSA-N 1 0 261.325 0.222 40 0 CCABRO OCCN1CCO[C@]2(CCC[N@H+](Cc3ccccn3)C2)C1 ZINC000096226821 389053732 /nfs/dbraw/zinc/05/37/32/389053732.db2.gz DVKKXZXGOYQXEV-MRXNPFEDSA-N 1 0 291.395 0.741 40 0 CCABRO COCC[N@@H+]1CC[C@@]12CCN(C(=O)[C@@H]1CCCO1)C2 ZINC000096228658 389054434 /nfs/dbraw/zinc/05/44/34/389054434.db2.gz NSJDGIAJYYFJSQ-GXTWGEPZSA-N 1 0 268.357 0.489 40 0 CCABRO Cc1cccc(C[N@@H+]2CC[C@@H]3[C@@H]2CC(=O)N3CCO)n1 ZINC000096245870 389056471 /nfs/dbraw/zinc/05/64/71/389056471.db2.gz PYHBVQSPSSSTPT-KGLIPLIRSA-N 1 0 275.352 0.558 40 0 CCABRO O=C(NC[C@H]1OC[C@@H]([NH2+]C2CCCCC2)[C@@H]1O)C1CC1 ZINC000096296087 389058878 /nfs/dbraw/zinc/05/88/78/389058878.db2.gz MEBXHVRTFHMAPK-MCIONIFRSA-N 1 0 282.384 0.563 40 0 biogenic,in-vitro CCABRO Cn1c2ccccc2c(=O)n([C@@H]2CCC[NH2+]C2)c1=O ZINC000096516032 389062750 /nfs/dbraw/zinc/06/27/50/389062750.db2.gz FLLQVPLJJWNLJJ-SNVBAGLBSA-N 1 0 259.309 0.625 40 0 CCABRO [NH3+]C1CCN(C2=NCC(=O)N2c2ccccc2)CC1 ZINC000096517166 389063264 /nfs/dbraw/zinc/06/32/64/389063264.db2.gz NXVXYPLMDSMJRN-UHFFFAOYSA-N 1 0 258.325 0.812 40 0 CCABRO O=C1COC2(CC[NH2+]CC2)CN1C[C@H]1CCCO1 ZINC000096531526 389065476 /nfs/dbraw/zinc/06/54/76/389065476.db2.gz XERJAKLKQRVGFM-LLVKDONJSA-N 1 0 254.330 0.146 40 0 CCABRO COCC[N@@H+]1CC[C@@]2(C1)COCCN(c1ncccn1)C2 ZINC000096062315 389044995 /nfs/dbraw/zinc/04/49/95/389044995.db2.gz RLQJMVMEHURVHS-HNNXBMFYSA-N 1 0 292.383 0.652 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(C[NH3+])CO ZINC000242463501 389202069 /nfs/dbraw/zinc/20/20/69/389202069.db2.gz DDDIZISGMUMPRN-UTUOFQBUSA-N 1 0 289.784 0.788 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1([NH3+])CO ZINC000242548888 389202217 /nfs/dbraw/zinc/20/22/17/389202217.db2.gz LZNHYMKJECPUMQ-IJLUTSLNSA-N 1 0 289.784 0.930 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(N)C[NH3+] ZINC000242548822 389202272 /nfs/dbraw/zinc/20/22/72/389202272.db2.gz LVATTWMCPHVLCD-QJPTWQEYSA-N 1 0 288.800 0.897 40 0 CCABRO Cc1cccc(CNC(=O)C(=O)NCCC[NH+](C)C)c1 ZINC000243050392 389203984 /nfs/dbraw/zinc/20/39/84/389203984.db2.gz IENSLUSOKCVDTK-UHFFFAOYSA-N 1 0 277.368 0.679 40 0 CCABRO C[NH+](C)C[C@]1(O)CCN(C(=O)c2cnc(C3CC3)nc2)C1 ZINC000257270928 389269739 /nfs/dbraw/zinc/26/97/39/389269739.db2.gz MWFUIDQPMVTPEB-OAHLLOKOSA-N 1 0 290.367 0.493 40 0 CCABRO COCCNC(=O)CN1CCC([NH+]2CCCCC2)CC1 ZINC000004968985 170046946 /nfs/dbraw/zinc/04/69/46/170046946.db2.gz HPFWIQDWCBNTRU-UHFFFAOYSA-N 1 0 283.416 0.699 40 0 CCABRO C[NH+](C)CCNc1c2c(nc3ncnn31)CCCC2 ZINC000005000453 170052743 /nfs/dbraw/zinc/05/27/43/170052743.db2.gz RJRVIEMCLSSMIW-UHFFFAOYSA-N 1 0 260.345 0.977 40 0 CCABRO Cc1noc(C)c1S(=O)(=O)N1CCC[C@@H]([NH3+])C1 ZINC000020256128 171110169 /nfs/dbraw/zinc/11/01/69/171110169.db2.gz GREYTUOJGPXGGN-SECBINFHSA-N 1 0 259.331 0.403 40 0 CCABRO CNC(=O)[C@H]1C[N@H+](C)CCN1CCc1ccccc1 ZINC000072368695 176383684 /nfs/dbraw/zinc/38/36/84/176383684.db2.gz OJLFFTOOJZFQCL-CQSZACIVSA-N 1 0 261.369 0.591 40 0 CCABRO CCn1ncc(N)c1C(=O)NCC[NH+](CC)CC ZINC000087873145 544503941 /nfs/dbraw/zinc/50/39/41/544503941.db2.gz VMZWTEXUWGQACF-UHFFFAOYSA-N 1 0 253.350 0.557 40 0 CCABRO CCCS(=O)(=O)N1Cc2cncn2[C@@H](C[NH+](C)C)C1 ZINC000248154555 276020189 /nfs/dbraw/zinc/02/01/89/276020189.db2.gz YSZVXKBGBUSVCK-LBPRGKRZSA-N 1 0 286.401 0.541 40 0 CCABRO CNc1nc(C2CCN(C(C)=O)CC2)nc2c1C[NH2+]CC2 ZINC000257206407 277045854 /nfs/dbraw/zinc/04/58/54/277045854.db2.gz BDGNEVWLHAGIHZ-UHFFFAOYSA-N 1 0 289.383 0.890 40 0 CCABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])C[C@H]1S(C)(=O)=O ZINC000217959329 278445064 /nfs/dbraw/zinc/44/50/64/278445064.db2.gz QDPBUPFHJMKGPK-XCBNKYQSSA-N 1 0 264.347 0.026 40 0 CCABRO CC(C)CCN1C[C@@]23C[NH2+]C[C@@H](C[C@@H]2S1(=O)=O)O3 ZINC000306132452 278764105 /nfs/dbraw/zinc/76/41/05/278764105.db2.gz LJENGLYDSYQXHW-WOPDTQHZSA-N 1 0 274.386 0.177 40 0 CCABRO N[C@@]1(C[NH3+])C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218000467 295276769 /nfs/dbraw/zinc/27/67/69/295276769.db2.gz NNNWHVTWPHHPIU-VHSXEESVSA-N 1 0 260.746 0.542 40 0 CCABRO [NH3+][C@]1(CO)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218002860 295343890 /nfs/dbraw/zinc/34/38/90/295343890.db2.gz HGEDWJUOQXQQMS-UWVGGRQHSA-N 1 0 261.730 0.576 40 0 CCABRO CC[NH+](CC)CCCN(C=O)[C@H]1CCS(=O)(=O)C1 ZINC000217398851 567928405 /nfs/dbraw/zinc/92/84/05/567928405.db2.gz FOFHPPZEJACNQZ-LBPRGKRZSA-N 1 0 276.402 0.364 40 0 CCABRO CC[NH+](CC)CCNC(=O)c1nn(CCF)cc1N ZINC000685936139 567948480 /nfs/dbraw/zinc/94/84/80/567948480.db2.gz GVBVUABMZNLNGE-UHFFFAOYSA-N 1 0 271.340 0.506 40 0 CCABRO O[C@@H]1[C@@H](n2cccn2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]C1CCCC1 ZINC000952845041 841565199 /nfs/dbraw/zinc/56/51/99/841565199.db2.gz ZSWZMKSJLVOTRY-XGFWRYKXSA-N 1 0 279.340 0.441 40 0 biogenic,in-vitro CCABRO COc1ncnc2c1CC[N@H+](Cc1cnn(C)c1)CC2 ZINC000096058736 185078605 /nfs/dbraw/zinc/07/86/05/185078605.db2.gz NKRQYNUJKIAJCQ-UHFFFAOYSA-N 1 0 273.340 0.820 40 0 CCABRO Cc1cccc(CN2CC3(CC[NH2+]CC3)OCC2=O)n1 ZINC000096070226 185085399 /nfs/dbraw/zinc/08/53/99/185085399.db2.gz OPTGFSLWHPRKIH-UHFFFAOYSA-N 1 0 275.352 0.871 40 0 CCABRO CC(=O)N1CCO[C@H]2CC[N@@H+](Cc3cncn3C)CC[C@H]21 ZINC000096082300 185092042 /nfs/dbraw/zinc/09/20/42/185092042.db2.gz ZBRCCLLBAJNSRH-CABCVRRESA-N 1 0 292.383 0.632 40 0 CCABRO CCOC(=O)N1CCc2nnc(N3CC[NH2+]CC3)cc2C1 ZINC000096516128 349620290 /nfs/dbraw/zinc/62/02/90/349620290.db2.gz WVUZJPYIYKUYDV-UHFFFAOYSA-N 1 0 291.355 0.401 40 0 CCABRO [NH3+][C@]12CCN(C(=O)OCc3ccccc3)[C@@H]1CC(=O)N2 ZINC000097758884 349648224 /nfs/dbraw/zinc/64/82/24/349648224.db2.gz FAPDWHJYURETBM-RISCZKNCSA-N 1 0 275.308 0.572 40 0 CCABRO NC(=O)c1ccc[n+](C[C@H](O)COc2ccccc2)c1 ZINC000000297631 347944418 /nfs/dbraw/zinc/94/44/18/347944418.db2.gz VATJWZNUTPOXPM-ZDUSSCGKSA-O 1 0 273.312 0.513 40 0 CCABRO O=S(=O)([O-])CCc1cc[n+](CC[n+]2ccccc2)cc1 ZINC000003152912 347977735 /nfs/dbraw/zinc/97/77/35/347977735.db2.gz QKXJOMYFGRCMLQ-UHFFFAOYSA-O 1 0 294.376 0.392 40 0 CCABRO O=C1c2ccccc2C(=O)N1CCCN1CC[NH2+]CC1 ZINC000041157819 348248886 /nfs/dbraw/zinc/24/88/86/348248886.db2.gz DRHBTIYXNWOQDF-UHFFFAOYSA-N 1 0 273.336 0.578 40 0 CCABRO Cn1nccc1CNC(=O)N1CC[C@H]([NH+]2CCCC2)C1 ZINC000066179529 348736885 /nfs/dbraw/zinc/73/68/85/348736885.db2.gz CUVQZTUGDVYLCD-ZDUSSCGKSA-N 1 0 277.372 0.800 40 0 CCABRO CC[C@@H]1CN(C(=O)C(C)(C)COC)CC[N@@H+]1C[C@@H](C)O ZINC000153909495 350567677 /nfs/dbraw/zinc/56/76/77/350567677.db2.gz OFBXYFYDHXENDW-CHWSQXEVSA-N 1 0 286.416 0.963 40 0 CCABRO COC[C@]1(C[NH3+])[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218013202 351953287 /nfs/dbraw/zinc/95/32/87/351953287.db2.gz DWMANUWJDSFGGD-FRRDWIJNSA-N 1 0 269.366 0.789 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)C[NH3+] ZINC000218084300 351954467 /nfs/dbraw/zinc/95/44/67/351954467.db2.gz YCKXHOVRZDNTML-AGIUHOORSA-N 1 0 284.381 0.252 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(C[NH3+])CO ZINC000218440011 351958027 /nfs/dbraw/zinc/95/80/27/351958027.db2.gz MFPVUQGGZJWBJX-IJLUTSLNSA-N 1 0 273.329 0.274 40 0 CCABRO CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2([NH3+])CO)cc1 ZINC000218452318 351959111 /nfs/dbraw/zinc/95/91/11/351959111.db2.gz WGRIMUKRCFFNPB-YNEHKIRRSA-N 1 0 269.366 0.449 40 0 CCABRO O=C(CO[C@@H]1CC[C@@H]2[NH2+]CCO[C@@H]12)N1CCCC1 ZINC000306125046 354172793 /nfs/dbraw/zinc/17/27/93/354172793.db2.gz CFQTWIXARRJFEW-DMDPSCGWSA-N 1 0 254.330 0.145 40 0 CCABRO O=C(NCCc1ccccn1)[C@H]1C[C@@H]2CC[NH2+]C[C@@H]2O1 ZINC000306129053 354172832 /nfs/dbraw/zinc/17/28/32/354172832.db2.gz HSPYMTDQCQKYEE-YUTCNCBUSA-N 1 0 275.352 0.507 40 0 CCABRO Cc1cc(CN2CC3(C2)C[C@H](CO)C[N@H+]3C)no1 ZINC000585093807 359246436 /nfs/dbraw/zinc/24/64/36/359246436.db2.gz GWLYICHMCIFLNJ-NSHDSACASA-N 1 0 251.330 0.481 40 0 CCABRO Cc1noc(C)c1CN1C[C@]2(CC1=O)COCC[N@@H+](C)C2 ZINC000585104826 359249487 /nfs/dbraw/zinc/24/94/87/359249487.db2.gz USOFTPRRHMBTIN-OAHLLOKOSA-N 1 0 293.367 0.972 40 0 CCABRO CO[C@]1(COc2ccccc2)COCCN(C(=O)C[NH3+])C1 ZINC000585269072 359254971 /nfs/dbraw/zinc/25/49/71/359254971.db2.gz JOGMIDGBKQLEEU-HNNXBMFYSA-N 1 0 294.351 0.268 40 0 CCABRO COC[C@]1(CC(N)=O)CCC[N@@H+]1Cc1cc[nH]n1 ZINC000585275536 359256588 /nfs/dbraw/zinc/25/65/88/359256588.db2.gz GBZSFBDWBXVOEZ-GFCCVEGCSA-N 1 0 252.318 0.266 40 0 CCABRO CCn1cncc1C[N@@H+]1C[C@@H](CC(=O)NC)[C@@H](OC)C1 ZINC000585276089 359258062 /nfs/dbraw/zinc/25/80/62/359258062.db2.gz LTHKEFLZVKYBNX-YPMHNXCESA-N 1 0 280.372 0.486 40 0 CCABRO CO[C@@H]1COC[C@@H]([N@H+](C)Cc2ccncc2C)[C@@H]1O ZINC000585290966 359261967 /nfs/dbraw/zinc/26/19/67/359261967.db2.gz JMKHATNIIJWWEU-MCIONIFRSA-N 1 0 266.341 0.597 40 0 CCABRO C[N@@H+]1CC[C@H](c2nc(CNC(=O)c3cnco3)c[nH]2)C1 ZINC000257224159 190015277 /nfs/dbraw/zinc/01/52/77/190015277.db2.gz FANPDXQJMLFNKG-VIFPVBQESA-N 1 0 275.312 0.747 40 0 CCABRO CNc1nc([C@@H]2CC[N@H+](CCO)C2)nc2c1CCN(C)C2 ZINC000257231923 190017351 /nfs/dbraw/zinc/01/73/51/190017351.db2.gz GISJIIPGFMGBQW-LLVKDONJSA-N 1 0 291.399 0.288 40 0 CCABRO O=C(C1CCOCC1)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257236956 190017761 /nfs/dbraw/zinc/01/77/61/190017761.db2.gz HEOSJMYCLJQCLU-CHWSQXEVSA-N 1 0 268.357 0.081 40 0 CCABRO CN(C)C(=O)c1cnn2c1nccc2[C@H]1CC[N@H+](C)C1 ZINC000257248775 190019903 /nfs/dbraw/zinc/01/99/03/190019903.db2.gz JFDRAKJHPCLOSE-JTQLQIEISA-N 1 0 273.340 0.850 40 0 CCABRO COc1ccc(C(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)cc1 ZINC000257277149 190025382 /nfs/dbraw/zinc/02/53/82/190025382.db2.gz NWQFZFIYBPKSOT-CHWSQXEVSA-N 1 0 264.325 0.442 40 0 CCABRO CC(=O)NCC(=O)N1CC[C@H]2[NH2+]CCCC[C@@H]2C1 ZINC000257275219 190025130 /nfs/dbraw/zinc/02/51/30/190025130.db2.gz NOKMELHRNRFJNP-VXGBXAGGSA-N 1 0 253.346 0.113 40 0 CCABRO Cn1cc(C(=O)N[C@@H]2CCC[C@@H]([NH+]3CCCC3)[C@@H]2O)cn1 ZINC000257294842 190028227 /nfs/dbraw/zinc/02/82/27/190028227.db2.gz QVYIVSBLNAPZFR-MGPQQGTHSA-N 1 0 292.383 0.528 40 0 CCABRO C[NH+]1CCC(N2CCO[C@@H](c3cnccn3)C2)CC1 ZINC000257293756 190028309 /nfs/dbraw/zinc/02/83/09/190028309.db2.gz 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C[NH+](C)CCO[C@H]1CN(C(=O)c2ccc[nH]2)[C@@H]2COC[C@H]12 ZINC000096184995 389047854 /nfs/dbraw/zinc/04/78/54/389047854.db2.gz DRVGDIFCUBWIOC-YUTCNCBUSA-N 1 0 293.367 0.432 40 0 CCABRO CN(C)C(=O)N[C@H]1C[N@@H+](C2CCOCC2)[C@@H]2CCCO[C@@H]21 ZINC000096186850 389048045 /nfs/dbraw/zinc/04/80/45/389048045.db2.gz VIPKYRTVXWYYIV-BFHYXJOUSA-N 1 0 297.399 0.668 40 0 CCABRO Cc1nc(CN2CC3(CC[NH2+]CC3)OCC2=O)cs1 ZINC000096201423 389051684 /nfs/dbraw/zinc/05/16/84/389051684.db2.gz DCLRNNKPAWOKJM-UHFFFAOYSA-N 1 0 281.381 0.933 40 0 CCABRO CC(C)NC(=O)[C@@H]1Cn2ccnc2C2(CC[NH2+]CC2)O1 ZINC000096243665 389055659 /nfs/dbraw/zinc/05/56/59/389055659.db2.gz HUNNZYDUOARBOP-NSHDSACASA-N 1 0 278.356 0.385 40 0 CCABRO COc1ccc(C2=N[C@@]3(CCC[NH2+]C3)NC2=O)cc1 ZINC000096516421 389062696 /nfs/dbraw/zinc/06/26/96/389062696.db2.gz UGCXIOYOCHJHGP-AWEZNQCLSA-N 1 0 259.309 0.694 40 0 CCABRO CCS(=O)(=O)[C@@H](CO)[C@H]([NH3+])c1ccc(N)cc1 ZINC000096525192 389064411 /nfs/dbraw/zinc/06/44/11/389064411.db2.gz 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130769168 /nfs/dbraw/zinc/76/91/68/130769168.db2.gz XGVRTCXARCJYJY-AGIUHOORSA-N 1 0 287.356 0.928 40 0 CCABRO C=C1NC(NN)=[NH+][C@@H](c2ccccc2)C1C(=O)OCC ZINC000408732281 285668786 /nfs/dbraw/zinc/66/87/86/285668786.db2.gz TVQPASCRZGLQQK-LBPRGKRZSA-N 1 0 274.324 0.987 40 0 CCABRO COc1ccc(-c2nnc3n(c2=O)CC[C@@]32CC[NH2+]C2)cc1 ZINC000306126228 286265034 /nfs/dbraw/zinc/26/50/34/286265034.db2.gz DQBMCEMEWQQKMZ-MRXNPFEDSA-N 1 0 298.346 0.949 40 0 CCABRO COc1ccc(C[C@H]2[NH2+]C[C@@H](O)[C@H]2OC(C)=O)cc1 ZINC000003871566 169918333 /nfs/dbraw/zinc/91/83/33/169918333.db2.gz YKJYKKNCCRKFSL-MCIONIFRSA-N 1 0 265.309 0.502 40 0 CCABRO CC(=O)Nc1ccc(OC[C@@H](O)C[NH2+]C(C)(C)CO)cc1 ZINC000006304943 170189795 /nfs/dbraw/zinc/18/97/95/170189795.db2.gz PJLZVOXTRMGCAP-ZDUSSCGKSA-N 1 0 296.367 0.745 40 0 CCABRO COc1ccc(NC(=O)C[NH2+]CCO)c(OC)c1 ZINC000035311267 172122022 /nfs/dbraw/zinc/12/20/22/172122022.db2.gz GCAHNSWGTLIJKO-UHFFFAOYSA-N 1 0 254.286 0.224 40 0 CCABRO O=C(NC[C@H]1C[NH2+]CCO1)OCc1ccccc1 ZINC000039043031 174161760 /nfs/dbraw/zinc/16/17/60/174161760.db2.gz ZITIVZRVVCHGSS-GFCCVEGCSA-N 1 0 250.298 0.901 40 0 CCABRO O[C@@]1(Cn2cccn2)C[NH2+]CCN(Cc2cccnc2)C1 ZINC000072343688 176372210 /nfs/dbraw/zinc/37/22/10/176372210.db2.gz ZUGSKOSWTUSNMR-HNNXBMFYSA-N 1 0 287.367 0.115 40 0 CCABRO CC(=O)NCc1ccc([C@H]2C[NH2+]C[C@@H]2C(N)=O)cc1 ZINC000072344091 176372767 /nfs/dbraw/zinc/37/27/67/176372767.db2.gz OLRXRSXSQJSPED-OLZOCXBDSA-N 1 0 261.325 0.111 40 0 CCABRO CC(=O)N1CCCN(c2cncc([C@@H]3CCC[NH2+]3)n2)CC1 ZINC000072365212 176380554 /nfs/dbraw/zinc/38/05/54/176380554.db2.gz HTYVUZDUVMFLMF-ZDUSSCGKSA-N 1 0 289.383 0.960 40 0 CCABRO Cn1ccnc1CNC(=O)c1cncc([C@H]2CCC[NH2+]2)n1 ZINC000072365717 176380989 /nfs/dbraw/zinc/38/09/89/176380989.db2.gz WJMMCFGIDRQNLR-SNVBAGLBSA-N 1 0 286.339 0.565 40 0 CCABRO CNC(=O)[C@@]1(C)CCC[N@H+](Cc2nccn2C)C1 ZINC000072368042 176382081 /nfs/dbraw/zinc/38/20/81/176382081.db2.gz PZRTXAPCVQXNOG-ZDUSSCGKSA-N 1 0 250.346 0.768 40 0 CCABRO C[N@@H+]1CCc2nc(NCc3ccco3)[nH]c(=O)c2C1 ZINC000072415035 176399744 /nfs/dbraw/zinc/39/97/44/176399744.db2.gz RBOCWJZAQIBOEF-UHFFFAOYSA-N 1 0 260.297 0.963 40 0 CCABRO CC(=O)N(C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C(C)C)C1CC1 ZINC000079418085 177486262 /nfs/dbraw/zinc/48/62/62/177486262.db2.gz JIMOBWCQKUEOGS-KBPBESRZSA-N 1 0 281.400 0.972 40 0 CCABRO CC(C)[C@@H](C(=O)N[C@@H]1CCN(C(N)=O)C1)[NH+]1CCCCC1 ZINC000114367152 544564864 /nfs/dbraw/zinc/56/48/64/544564864.db2.gz HTIUNIRVJRUDRV-OLZOCXBDSA-N 1 0 296.415 0.766 40 0 CCABRO COC1(OC)N(O)C(C)(C)C(c2ccccn2)[N+]1=O ZINC000103920961 544557982 /nfs/dbraw/zinc/55/79/82/544557982.db2.gz LESRNMGNGKFUTN-UHFFFAOYSA-N 1 0 266.277 0.725 40 0 CCABRO CC(=O)N1CCC[C@H]2N(C(=O)C[NH+](C)C)CCC[C@@]21C ZINC000257211127 276984660 /nfs/dbraw/zinc/98/46/60/276984660.db2.gz BXOPMOVMVMMSMI-HIFRSBDPSA-N 1 0 281.400 0.940 40 0 CCABRO COC[C@]1(C[NH3+])[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O ZINC000218497537 277269293 /nfs/dbraw/zinc/26/92/93/277269293.db2.gz VAVRQHQMYBAXIR-FRRDWIJNSA-N 1 0 287.356 0.928 40 0 CCABRO CC(=O)N(C1CC1)[C@H]1CCCC[C@@H]1NC(=O)[C@H](C)[NH3+] ZINC000079417815 277968778 /nfs/dbraw/zinc/96/87/78/277968778.db2.gz CNTCBUPSOKVNGM-XDTLVQLUSA-N 1 0 267.373 0.772 40 0 CCABRO CC(C)(C)OC(=O)N1CCCN(C(=O)C[NH3+])CC1 ZINC000079419989 278389064 /nfs/dbraw/zinc/38/90/64/278389064.db2.gz OUDJKJUOTLKTEU-UHFFFAOYSA-N 1 0 257.334 0.415 40 0 CCABRO CC(C)(C)OC(=O)NCC1(S(C)(=O)=O)CC[NH2+]CC1 ZINC000217929269 278427574 /nfs/dbraw/zinc/42/75/74/278427574.db2.gz UZYKHPNPHLYXHS-UHFFFAOYSA-N 1 0 292.401 0.678 40 0 CCABRO CCOCC(=O)N[C@@H]1CCCC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257254846 279673604 /nfs/dbraw/zinc/67/36/04/279673604.db2.gz KEXOEVDLFQRMIO-UMVBOHGHSA-N 1 0 284.400 0.907 40 0 CCABRO C[NH+](C)CC(=O)N1CCC[C@]2(C)NC(=O)CCC[C@H]12 ZINC000257219660 289073517 /nfs/dbraw/zinc/07/35/17/289073517.db2.gz DHPKMGIEGKTFFH-FZMZJTMJSA-N 1 0 267.373 0.598 40 0 CCABRO c1cncc(C[NH2+]Cc2cnc(N3CCOCC3)nc2)c1 ZINC000062717752 333176208 /nfs/dbraw/zinc/17/62/08/333176208.db2.gz ZNXTVRDWYNYYPW-UHFFFAOYSA-N 1 0 285.351 0.998 40 0 CCABRO CC(C)n1nc(N)cc1C(=O)NCCC[NH+](C)C ZINC000685936483 567103969 /nfs/dbraw/zinc/10/39/69/567103969.db2.gz ACDLIXSBGKLTIZ-UHFFFAOYSA-N 1 0 253.350 0.728 40 0 CCABRO O[C@@H]1[C@@H](n2cc(Cl)cn2)[C@@H]2OC[C@@H](O2)[C@H]1[NH2+]C1CCC1 ZINC000952844752 841564504 /nfs/dbraw/zinc/56/45/04/841564504.db2.gz VKVHDGHEBGKHIN-NJMOYASZSA-N 1 0 299.758 0.704 40 0 biogenic,in-vitro CCABRO CNC(=O)[C@@H]1C[C@H]2C[N@H+](Cc3ccco3)C[C@H]2N1C ZINC000096054203 185075648 /nfs/dbraw/zinc/07/56/48/185075648.db2.gz OEWXOZUSNMILDE-WCFLWFBJSA-N 1 0 263.341 0.530 40 0 CCABRO C[C@@H]1N(C)C(=O)COC12CC[NH+](Cc1cnn(C)c1)CC2 ZINC000096062225 185082213 /nfs/dbraw/zinc/08/22/13/185082213.db2.gz BTIFJDAUOAWEJC-LBPRGKRZSA-N 1 0 292.383 0.632 40 0 CCABRO CC[N@@H+]1CCC2(CN(S(=O)(=O)c3cn(C)cn3)C2)C1 ZINC000096070918 185087528 /nfs/dbraw/zinc/08/75/28/185087528.db2.gz XLHCICQVGKECJX-UHFFFAOYSA-N 1 0 284.385 0.136 40 0 CCABRO CN1CC(=O)N(c2ccsc2)C[C@]12CC[NH2+]C2 ZINC000096077260 185089133 /nfs/dbraw/zinc/08/91/33/185089133.db2.gz QZQXWHSKBOGGMO-GFCCVEGCSA-N 1 0 251.355 0.759 40 0 CCABRO Cc1ccc(NC[C@@H]2CO[C@]3(C2)C[NH2+]CCOC3)nn1 ZINC000096078497 185089742 /nfs/dbraw/zinc/08/97/42/185089742.db2.gz ILXBVBMHANGOOD-TZMCWYRMSA-N 1 0 278.356 0.592 40 0 CCABRO OCC[N@@H+]1CCO[C@@H]2[C@H](COc3ncccn3)CC[C@@H]21 ZINC000096250110 349619225 /nfs/dbraw/zinc/61/92/25/349619225.db2.gz IFKVWHPOBKNRLY-RWMBFGLXSA-N 1 0 279.340 0.327 40 0 CCABRO [NH3+][C@@]12CCN(C(=O)OCc3ccccc3)[C@@H]1CC(=O)N2 ZINC000097758883 349648064 /nfs/dbraw/zinc/64/80/64/349648064.db2.gz FAPDWHJYURETBM-BXUZGUMPSA-N 1 0 275.308 0.572 40 0 CCABRO CC(C)(C)OC(=O)NC1CCN(C2C[NH2+]C2)CC1 ZINC000105641437 349722919 /nfs/dbraw/zinc/72/29/19/349722919.db2.gz GUIFNRVZOGALAI-UHFFFAOYSA-N 1 0 255.362 0.947 40 0 CCABRO CN(C)c1nccnc1C1CC[NH+](CCO)CC1 ZINC000257258959 282328430 /nfs/dbraw/zinc/32/84/30/282328430.db2.gz KWFMBGASAFSCTA-UHFFFAOYSA-N 1 0 250.346 0.714 40 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0.963 40 0 CCABRO CCN(C)S(=O)(=O)c1cnccc1N1CC[NH2+]CC1 ZINC000072210637 388960105 /nfs/dbraw/zinc/96/01/05/388960105.db2.gz VSQIAKWNXQULTA-UHFFFAOYSA-N 1 0 284.385 0.132 40 0 CCABRO CC(C)[N@H+]1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1ccccn1 ZINC000067897162 388947616 /nfs/dbraw/zinc/94/76/16/388947616.db2.gz AIORHJYCQSQXJT-KGLIPLIRSA-N 1 0 275.352 0.902 40 0 biogenic,in-vitro CCABRO C[C@H]([NH3+])C(=O)N[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079391177 388995029 /nfs/dbraw/zinc/99/50/29/388995029.db2.gz XLSZZKBUIAYNFS-IUCAKERBSA-N 1 0 257.334 0.459 40 0 CCABRO CC(C)(C)OC(=O)NC[C@@H]1CCCN1C(=O)C[NH3+] ZINC000079408957 388995867 /nfs/dbraw/zinc/99/58/67/388995867.db2.gz BKNUTUVIHLYLBM-VIFPVBQESA-N 1 0 257.334 0.461 40 0 CCABRO CC(=O)N(CC1CCN(C(=O)C[NH3+])CC1)C1CC1 ZINC000079417459 388996323 /nfs/dbraw/zinc/99/63/23/388996323.db2.gz UISLDGDDDKZHKG-UHFFFAOYSA-N 1 0 253.346 0.195 40 0 CCABRO Cc1noc(C)c1C[NH2+]C[C@@H]1Cn2nncc2CO1 ZINC000096199125 389050082 /nfs/dbraw/zinc/05/00/82/389050082.db2.gz 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[NH3+][C@H]1C[C@@H](CO)N(C(=O)OCc2ccccc2)C1 ZINC000039952191 174176841 /nfs/dbraw/zinc/17/68/41/174176841.db2.gz JOOCDHCBMLBIIN-RYUDHWBXSA-N 1 0 250.298 0.717 40 0 CCABRO Cc1nc([C@@H]2CCC[N@H+](CCO)C2)ncc1C(=O)N(C)C ZINC000072352000 176374128 /nfs/dbraw/zinc/37/41/28/176374128.db2.gz AWCGUZOWYGTQTK-GFCCVEGCSA-N 1 0 292.383 0.659 40 0 CCABRO CC(=O)N(C(C)C)[C@@H]1CCCC[C@@H]1NC(=O)C[NH3+] ZINC000079417393 177485253 /nfs/dbraw/zinc/48/52/53/177485253.db2.gz NFKDNZZYSMNJQR-NWDGAFQWSA-N 1 0 255.362 0.629 40 0 CCABRO CS(=O)(=O)c1cnc(N2CCCC2)nc1[C@H]1CC[NH2+]C1 ZINC000257221719 278121746 /nfs/dbraw/zinc/12/17/46/278121746.db2.gz DQGLACGDRADESL-JTQLQIEISA-N 1 0 296.396 0.557 40 0 CCABRO CC(C)C[NH2+][C@@H]1[C@@H](c2ccncc2)C[C@@H](O)[C@H]1O ZINC000072321663 278918721 /nfs/dbraw/zinc/91/87/21/278918721.db2.gz NOARTJCAXPQGLM-AAVRWANBSA-N 1 0 250.342 0.905 40 0 biogenic,in-vitro CCABRO [NH3+][C@@]1(CO)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218002774 295326711 /nfs/dbraw/zinc/32/67/11/295326711.db2.gz 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/nfs/dbraw/zinc/84/52/67/201845267.db2.gz WWCXGNDVKJEALJ-UHFFFAOYSA-N 1 0 271.324 0.723 40 0 CCABRO COC[C@]1(C(=O)N2CC[C@H](C)[C@H](OC)C2)CC[NH2+]C1 ZINC000261587814 137011099 /nfs/dbraw/zinc/01/10/99/137011099.db2.gz JRANFMRNFMEOTP-SCRDCRAPSA-N 1 0 270.373 0.496 40 0 CCABRO CCCC[C@H]([NH3+])C(=O)N[C@H](CCSC)C(N)=O ZINC000001579632 347957004 /nfs/dbraw/zinc/95/70/04/347957004.db2.gz PFGYKBINIQIUDT-DTWKUNHWSA-N 1 0 261.391 0.227 40 0 CCABRO CC(C)C[C@@H]([NH3+])C(=O)N[C@@H](C(N)=O)c1ccc(O)cc1 ZINC000001570251 347957176 /nfs/dbraw/zinc/95/71/76/347957176.db2.gz NHLUNNSOUVMTQB-VXGBXAGGSA-N 1 0 279.340 0.408 40 0 CCABRO CC(=O)c1ccc(OC[C@@H](O)C[NH2+]C(C)(C)CO)cc1 ZINC000002684796 347970450 /nfs/dbraw/zinc/97/04/50/347970450.db2.gz FUOXJRANDACKPG-ZDUSSCGKSA-N 1 0 281.352 0.989 40 0 CCABRO Cc1ccc(C(=O)NCC[NH+](C)C)cc1NS(C)(=O)=O ZINC000013612717 348028541 /nfs/dbraw/zinc/02/85/41/348028541.db2.gz VAPRMOQMSAHXFK-UHFFFAOYSA-N 1 0 299.396 0.658 40 0 CCABRO CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH2+]C)c2c1 ZINC000034510499 348150551 /nfs/dbraw/zinc/15/05/51/348150551.db2.gz YDTVAJYBEHCVJY-UHFFFAOYSA-N 1 0 281.381 0.979 40 0 in-vitro CCABRO O=C1CCC[C@@H]2N=C(CN3CC[NH2+]CC3)S[C@@H]12 ZINC000036644199 348168547 /nfs/dbraw/zinc/16/85/47/348168547.db2.gz MIFLNDNORWSCHY-JOYOIKCWSA-N 1 0 253.371 0.527 40 0 CCABRO C[NH+]1CCC(CC(=O)N2CCC(C(N)=O)CC2)CC1 ZINC000074920939 349014001 /nfs/dbraw/zinc/01/40/01/349014001.db2.gz JINPIATXZIOVQT-UHFFFAOYSA-N 1 0 267.373 0.442 40 0 CCABRO CCN(CC(N)=[NH2+])S(=O)(=O)c1ccc(F)cc1 ZINC000079785788 349190207 /nfs/dbraw/zinc/19/02/07/349190207.db2.gz LEMOYBHRYWOJAF-UHFFFAOYSA-N 1 0 259.306 0.772 40 0 CCABRO O=C(NC[C@@H]1COCC[NH2+]1)OCc1ccccc1 ZINC000091296941 180124757 /nfs/dbraw/zinc/12/47/57/180124757.db2.gz HEWQDUYMSVAELN-GFCCVEGCSA-N 1 0 250.298 0.901 40 0 CCABRO O=C(NC[C@H]1OC[C@@H]2CC[NH2+]C[C@@H]21)c1ccno1 ZINC000107499929 186176949 /nfs/dbraw/zinc/17/69/49/186176949.db2.gz QKWBIJNIELSCAK-ATZCPNFKSA-N 1 0 251.286 0.029 40 0 CCABRO COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(C[NH3+])CO)cc1 ZINC000218071475 351954320 /nfs/dbraw/zinc/95/43/20/351954320.db2.gz YMHJIJLGGOWUDY-XQQFMLRXSA-N 1 0 285.365 0.143 40 0 CCABRO CS(=O)(=O)[C@H]1[C@@H]([NH3+])[C@@H]1c1ccc2c(c1)OCO2 ZINC000218137836 351955010 /nfs/dbraw/zinc/95/50/10/351955010.db2.gz WUYKPGAIHJVSNS-GARJFASQSA-N 1 0 255.295 0.253 40 0 CCABRO COCCN1c2ccc(OCC[NH3+])cc2CCC1=O ZINC000218800804 351961792 /nfs/dbraw/zinc/96/17/92/351961792.db2.gz FFFSSABCBQFKFC-UHFFFAOYSA-N 1 0 264.325 0.950 40 0 CCABRO C[NH+]1CC2(C1)C[C@H](OCC(=O)N1CCCC1)CS2 ZINC000248023306 352430467 /nfs/dbraw/zinc/43/04/67/352430467.db2.gz JZYKTLDFNXDZEH-NSHDSACASA-N 1 0 270.398 0.815 40 0 CCABRO c1cnc(N2CC[C@@H]3[C@@H]2CC[N@H+]3[C@H]2CCOC2)nc1 ZINC000306142284 354172871 /nfs/dbraw/zinc/17/28/71/354172871.db2.gz WVLJIJSCPTYVOE-XQQFMLRXSA-N 1 0 260.341 0.919 40 0 CCABRO OCCNc1nc(NC[C@H]2CCCO2)cc(C2CC2)[nH+]1 ZINC000329070663 354252282 /nfs/dbraw/zinc/25/22/82/354252282.db2.gz ZJIGRKSBWJZIGD-LLVKDONJSA-N 1 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ITJIHSIPCBHYCU-LBPRGKRZSA-N 1 0 287.367 0.734 40 0 CCABRO CCCCn1cc(C[NH2+]C[C@@H]2COC[C@@H](O)[C@H]2O)c(C)n1 ZINC000585287372 359260637 /nfs/dbraw/zinc/26/06/37/359260637.db2.gz ZFNFKOKOVOHDAD-KFWWJZLASA-N 1 0 297.399 0.449 40 0 CCABRO CCN(C(C)=O)[C@H]1CC[C@H](NC(=O)[C@H](C)[NH3+])CC1 ZINC000242425586 284263564 /nfs/dbraw/zinc/26/35/64/284263564.db2.gz BPUWEXIETKKOOD-DLOVCJGASA-N 1 0 255.362 0.629 40 0 CCABRO CCOCC(=O)N1Cc2ccnn2C[C@@H](C[NH+](C)C)C1 ZINC000248074440 189944673 /nfs/dbraw/zinc/94/46/73/189944673.db2.gz BQGLMJSAUCTMQD-LBPRGKRZSA-N 1 0 280.372 0.440 40 0 CCABRO CCn1nc(C)c(C[NH2+]CCN2CCOCC2)c1F ZINC000256053053 190004209 /nfs/dbraw/zinc/00/42/09/190004209.db2.gz PUJZXIYPRVHUEV-UHFFFAOYSA-N 1 0 270.352 0.772 40 0 CCABRO Cc1ncc(CN(C)C)c([C@H]2CCCN2C(=O)C[NH3+])n1 ZINC000257212330 190013083 /nfs/dbraw/zinc/01/30/83/190013083.db2.gz CCWGFBRLJYEHSZ-GFCCVEGCSA-N 1 0 277.372 0.469 40 0 CCABRO C[NH2+]CC(=O)N1CCOC[C@H]1CCc1nccnc1C ZINC000257217320 190013801 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CCCn1cc(C[N@@H+]2CC[C@H](O)[C@@H](NC(C)=O)CC2)cn1 ZINC000257261976 190022391 /nfs/dbraw/zinc/02/23/91/190022391.db2.gz LJMUVLFAYJJPIW-GJZGRUSLSA-N 1 0 294.399 0.755 40 0 CCABRO CO[C@@H]1CCC[C@@H](NC(=O)CC[NH+]2CCCC2)[C@H]1O ZINC000257281430 190026406 /nfs/dbraw/zinc/02/64/06/190026406.db2.gz OPDWHNORXOQNAQ-YRGRVCCFSA-N 1 0 270.373 0.517 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)Cc2ccc3c(c2)CCC3)C[C@H]1O ZINC000257303394 190030517 /nfs/dbraw/zinc/03/05/17/190030517.db2.gz SHAUUFSZZLFRBA-HZPDHXFCSA-N 1 0 288.391 0.851 40 0 CCABRO COC[C@@H]1COCCC12CCN(C(=O)C[NH+](C)C)CC2 ZINC000096106333 285305325 /nfs/dbraw/zinc/30/53/25/285305325.db2.gz YZBRXDOEZJSRHR-CYBMUJFWSA-N 1 0 284.400 0.840 40 0 CCABRO CCn1cc(S(=O)(=O)N2CCC([NH3+])CC2)c(C)n1 ZINC000012357876 388781288 /nfs/dbraw/zinc/78/12/88/388781288.db2.gz JMPOPCCVCGERNG-UHFFFAOYSA-N 1 0 272.374 0.323 40 0 CCABRO COCC[NH2+]Cc1cnc(N2CCOCC2)nc1 ZINC000048326648 388890229 /nfs/dbraw/zinc/89/02/29/388890229.db2.gz MFHBPBCKFLVACH-UHFFFAOYSA-N 1 0 252.318 0.049 40 0 CCABRO O=C1CO[C@H]2C[N@H+](CC3CC3)C[C@H]2N1Cc1ccccn1 ZINC000067897166 388947288 /nfs/dbraw/zinc/94/72/88/388947288.db2.gz MKDDGJOJTUXTNC-CABCVRRESA-N 1 0 287.363 0.903 40 0 biogenic,in-vitro CCABRO CC(=O)N(CC1CCN(C(=O)C[NH3+])CC1)C(C)C ZINC000079417383 388996238 /nfs/dbraw/zinc/99/62/38/388996238.db2.gz VXDUAQJCYGDELT-UHFFFAOYSA-N 1 0 255.362 0.441 40 0 CCABRO C[NH+](C)[C@@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@H]12 ZINC000096185759 389048212 /nfs/dbraw/zinc/04/82/12/389048212.db2.gz IILVSQCFYVHRCA-UTUOFQBUSA-N 1 0 266.320 0.914 40 0 CCABRO Cc1nnn2c1CO[C@@H](C[NH2+]Cc1ccccn1)C2 ZINC000096199153 389050552 /nfs/dbraw/zinc/05/05/52/389050552.db2.gz DCMWCJRIUBMOIW-LBPRGKRZSA-N 1 0 259.313 0.670 40 0 CCABRO O=C1COC2(CC[NH+](Cc3ccccn3)CC2)CN1 ZINC000096201327 389051230 /nfs/dbraw/zinc/05/12/30/389051230.db2.gz MXBFKSBRLQAYGG-UHFFFAOYSA-N 1 0 261.325 0.563 40 0 CCABRO Fc1cnc(NC[C@@H]2CO[C@@]3(C2)C[NH2+]CCOC3)nc1 ZINC000096240580 389055571 /nfs/dbraw/zinc/05/55/71/389055571.db2.gz UKEIDCHBDSGIIJ-MFKMUULPSA-N 1 0 282.319 0.423 40 0 CCABRO CN(C)C(=O)[C@H]1CC[NH2+]C[C@H]1NC(=O)OC(C)(C)C ZINC000096510340 389061819 /nfs/dbraw/zinc/06/18/19/389061819.db2.gz SVPZAFDSPURKHQ-VHSXEESVSA-N 1 0 271.361 0.577 40 0 CCABRO Cn1c2ccsc2c(=O)n([C@@H]2CC[NH2+]C2)c1=O ZINC000096516027 389062673 /nfs/dbraw/zinc/06/26/73/389062673.db2.gz CYYUGCNYWRSJKB-SSDOTTSWSA-N 1 0 251.311 0.296 40 0 CCABRO CNC(=O)[C@@H]1CCCN([C@@H](C[NH3+])C(F)(F)F)C1 ZINC000096529455 389065377 /nfs/dbraw/zinc/06/53/77/389065377.db2.gz ZOMAYVSAGWWQNG-SFYZADRCSA-N 1 0 253.268 0.334 40 0 CCABRO COC[C@H]1CC[N@H+](C)C2(CN(C(=O)c3cn(C)cn3)C2)C1 ZINC000306123145 389090419 /nfs/dbraw/zinc/09/04/19/389090419.db2.gz AFOFSGKZMYRBMC-LBPRGKRZSA-N 1 0 292.383 0.603 40 0 CCABRO CNC(=O)[C@@H]1CCO[C@@H]2CC[N@@H+](C3CCOCC3)C[C@@H]21 ZINC000096043468 389043955 /nfs/dbraw/zinc/04/39/55/389043955.db2.gz HLBIDKIGQCESKL-MGPQQGTHSA-N 1 0 282.384 0.638 40 0 CCABRO N[C@@]1(C[NH3+])C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218000632 389135639 /nfs/dbraw/zinc/13/56/39/389135639.db2.gz NNNWHVTWPHHPIU-NXEZZACHSA-N 1 0 260.746 0.542 40 0 CCABRO CC(C)(C)OC(=O)N1CCc2c(nnn2CC[NH3+])C1 ZINC000242728124 389202796 /nfs/dbraw/zinc/20/27/96/389202796.db2.gz YUCXGKCABCDZFI-UHFFFAOYSA-N 1 0 267.333 0.530 40 0 CCABRO C[NH+]1CCC(C(=O)N2CCOC[C@@H]2c2cc[nH]n2)CC1 ZINC000257248605 389269501 /nfs/dbraw/zinc/26/95/01/389269501.db2.gz JEKGCIIRPYPBKX-CYBMUJFWSA-N 1 0 278.356 0.651 40 0 CCABRO CC(=O)N1CC[N@@H+](C2CCCCC2)C[C@H]1C(N)=O ZINC000257331383 389269512 /nfs/dbraw/zinc/26/95/12/389269512.db2.gz XSPVSMKVWFITKG-LBPRGKRZSA-N 1 0 253.346 0.337 40 0 CCABRO CC(=O)N1CC[N@H+](CCC(N)=O)C[C@@H]1c1ccccc1 ZINC000257266724 389269720 /nfs/dbraw/zinc/26/97/20/389269720.db2.gz MEEWAUSAKBFTLI-CQSZACIVSA-N 1 0 275.352 0.767 40 0 CCABRO Cc1cncnc1C1CC[NH+]([C@H]2COC[C@H]2O)CC1 ZINC000257224768 389269876 /nfs/dbraw/zinc/26/98/76/389269876.db2.gz FDHBXVFQUOCFNN-QWHCGFSZSA-N 1 0 263.341 0.724 40 0 CCABRO CN(C(=O)N1C[C@@H]2CC[N@H+](C)[C@@H]2C1)C1CCOCC1 ZINC000334633458 389500115 /nfs/dbraw/zinc/50/01/15/389500115.db2.gz RTCWLCGZKJCQBM-WCQYABFASA-N 1 0 267.373 0.853 40 0 CCABRO CC(C)C[N@@H+]1C[C@H]2C[C@@H](O)CN2C2(CN(CC3CC3)C2)C1 ZINC000514290282 390465790 /nfs/dbraw/zinc/46/57/90/390465790.db2.gz WGAMQWGHCXOVBX-HZPDHXFCSA-N 1 0 293.455 0.858 40 0 biogenic,in-vitro CCABRO O=C([C@@H]1CCCO1)N1CCC2(CC1)C[NH2+]CCO2 ZINC000096049030 304333263 /nfs/dbraw/zinc/33/32/63/304333263.db2.gz LMNPDDGGXGAXCZ-NSHDSACASA-N 1 0 254.330 0.146 40 0 CCABRO CCOCC(=O)N1CC2(C1)C[C@H](COC)CC[N@@H+]2C ZINC000306143887 286021077 /nfs/dbraw/zinc/02/10/77/286021077.db2.gz YPPXBVMNZWVIQR-GFCCVEGCSA-N 1 0 270.373 0.592 40 0 CCABRO C[C@@H](CCc1ccccc1)[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O ZINC000040288550 174219795 /nfs/dbraw/zinc/21/97/95/174219795.db2.gz FBJYIKUTEXSHKY-UBHSHLNASA-N 1 0 283.393 0.755 40 0 CCABRO CNC(=O)c1cccc([C@H]2CCCN2C(=O)C[NH3+])n1 ZINC000072364465 176379770 /nfs/dbraw/zinc/37/97/70/176379770.db2.gz QPRACHVVVYDFMW-LLVKDONJSA-N 1 0 262.313 0.063 40 0 CCABRO [NH3+]CC(=O)N1CCC[C@H]1c1nccnc1-n1ccnc1 ZINC000072367519 176381669 /nfs/dbraw/zinc/38/16/69/176381669.db2.gz OLDFAQUFDCMSEL-JTQLQIEISA-N 1 0 272.312 0.285 40 0 CCABRO CN(C)C(=O)[C@H]1C[N@H+](CCc2ccccc2)CCN1C ZINC000072368697 176383633 /nfs/dbraw/zinc/38/36/33/176383633.db2.gz AHWIPZWJBMUWDN-OAHLLOKOSA-N 1 0 275.396 0.933 40 0 CCABRO C[N@@H+]1CCC[C@H]1c1cccc(CCC(=O)NCCO)n1 ZINC000072382888 176387942 /nfs/dbraw/zinc/38/79/42/176387942.db2.gz HMDSZMFLESSTTQ-AWEZNQCLSA-N 1 0 277.368 0.889 40 0 CCABRO CCn1cc(CN2C[C@@H]3C[C@@H](O)C[N@@H+]3C[C@@H]2C)c(C)n1 ZINC000072397620 176394886 /nfs/dbraw/zinc/39/48/86/176394886.db2.gz UOKYUADQWROVLG-TUKIKUTGSA-N 1 0 278.400 0.851 40 0 CCABRO Cn1cc(C[NH2+][C@@H]2[C@@H](c3cccnc3)C[C@@H](O)[C@H]2O)cn1 ZINC000077261954 177246728 /nfs/dbraw/zinc/24/67/28/177246728.db2.gz XKKMGXYTUDUNAI-KBUPBQIOSA-N 1 0 288.351 0.183 40 0 biogenic,in-vitro CCABRO COc1ccc(CNCC[NH2+]C[C@@H](C)O)cc1OC ZINC000022074978 262344465 /nfs/dbraw/zinc/34/44/65/262344465.db2.gz VOGXSQSRKXNNHE-LLVKDONJSA-N 1 0 268.357 0.764 40 0 CCABRO O=C(NC[C@@H]1CC[C@@H]2[NH2+]CCO[C@H]12)c1ccco1 ZINC000096250290 265347916 /nfs/dbraw/zinc/34/79/16/265347916.db2.gz BQSNSVHNVGFPOD-JBLDHEPKSA-N 1 0 250.298 0.776 40 0 CCABRO C[N@@H+]1CC[C@H]2O[C@H](C(=O)N3CCCCO3)CC[C@H]21 ZINC000096100508 277181171 /nfs/dbraw/zinc/18/11/71/277181171.db2.gz CLSYPNXVVCGYQI-UTUOFQBUSA-N 1 0 254.330 0.792 40 0 CCABRO CNC(=O)[C@@H]1C[N@H+](C)CCN1CCc1ccccc1 ZINC000072368694 277245562 /nfs/dbraw/zinc/24/55/62/277245562.db2.gz OJLFFTOOJZFQCL-AWEZNQCLSA-N 1 0 261.369 0.591 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(N)C[NH3+] ZINC000218024715 280028603 /nfs/dbraw/zinc/02/86/03/280028603.db2.gz JIXGMOXYSCHMHC-UTUOFQBUSA-N 1 0 254.355 0.243 40 0 CCABRO COC[C@H](O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000000525451 293179171 /nfs/dbraw/zinc/17/91/71/293179171.db2.gz YFEVISBLYMKCHH-YNEHKIRRSA-N 1 0 278.352 0.275 40 0 CCABRO O=C(N1CC(O)([C@@H]2CCCC[NH2+]2)C1)C(F)(F)F ZINC000306961247 333011283 /nfs/dbraw/zinc/01/12/83/333011283.db2.gz JEIBGNIOOQCUKI-ZETCQYMHSA-N 1 0 252.236 0.264 40 0 CCABRO CC[NH+](CC)CCNC(=O)c1nn(CC(F)F)cc1N ZINC000685936080 570388445 /nfs/dbraw/zinc/38/84/45/570388445.db2.gz DBAXXCIVQHZPAP-UHFFFAOYSA-N 1 0 289.330 0.802 40 0 CCABRO CN(C)C(=O)N1C[C@@H]2[C@H](C1)OCCN2CC[NH+]1CCCC1 ZINC000096054396 185075587 /nfs/dbraw/zinc/07/55/87/185075587.db2.gz HFJGIBBXPAQZDJ-KGLIPLIRSA-N 1 0 296.415 0.149 40 0 CCABRO C[C@H]1NC(=O)COC12CC[NH+](Cc1cccnc1)CC2 ZINC000096062198 185082520 /nfs/dbraw/zinc/08/25/20/185082520.db2.gz SAYRMZZMQOTKBI-GFCCVEGCSA-N 1 0 275.352 0.951 40 0 CCABRO C[N@@H+]1CC[C@H]2C[C@@H](C(=O)NCCc3ccncc3)O[C@H]2C1 ZINC000096065507 185083656 /nfs/dbraw/zinc/08/36/56/185083656.db2.gz VIZPNOYZINNLRC-KKUMJFAQSA-N 1 0 289.379 0.850 40 0 CCABRO c1cnc(NC[C@@H]2CO[C@@]3(C2)C[NH2+]CCOC3)nc1 ZINC000096078461 185089466 /nfs/dbraw/zinc/08/94/66/185089466.db2.gz VTVNUXWALIEMIR-YPMHNXCESA-N 1 0 264.329 0.284 40 0 CCABRO Cc1cn2c(nc(CN3CC[NH2+]CC3)cc2=O)s1 ZINC000096838256 349622776 /nfs/dbraw/zinc/62/27/76/349622776.db2.gz ACXKXNVKTPRFCJ-UHFFFAOYSA-N 1 0 264.354 0.470 40 0 CCABRO CN1[C@H]2CC[NH2+]CC[C@@H]2Oc2ccccc2S1(=O)=O ZINC000306141870 201844956 /nfs/dbraw/zinc/84/49/56/201844956.db2.gz WITSVJGFVIDTNB-QWRGUYRKSA-N 1 0 282.365 0.820 40 0 CCABRO CCNC(=O)OCC[NH+](C)CCOC(=O)NCC ZINC000001610199 347957660 /nfs/dbraw/zinc/95/76/60/347957660.db2.gz QGGMIAOWBHXYPG-UHFFFAOYSA-N 1 0 261.322 0.410 40 0 CCABRO CC[N@@H+]1CCCC[C@H]1CNC(=O)Cc1nonc1N ZINC000019527275 348064938 /nfs/dbraw/zinc/06/49/38/348064938.db2.gz NDFYETVNLGJUQG-VIFPVBQESA-N 1 0 267.333 0.185 40 0 CCABRO CN(Cc1[nH]nc2c1CCCC2)C(=O)[C@@H]1CC[NH2+]C1 ZINC000019746218 348068104 /nfs/dbraw/zinc/06/81/04/348068104.db2.gz FSLVSDGFTNCDIR-SNVBAGLBSA-N 1 0 262.357 0.856 40 0 CCABRO O=C(Nc1ccc2nccnc2c1)[C@H]1C[NH2+]CCO1 ZINC000019746254 348068110 /nfs/dbraw/zinc/06/81/10/348068110.db2.gz HDOKTSYLAZSFGD-GFCCVEGCSA-N 1 0 258.281 0.557 40 0 CCABRO OCC[NH2+][C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1O ZINC000019334331 348059648 /nfs/dbraw/zinc/05/96/48/348059648.db2.gz KRBKAPSBHWQYFR-ZIAGYGMSSA-N 1 0 268.332 0.343 40 0 CCABRO O=C(Nc1cnccn1)[C@@H]1CO[C@@H]2CC[NH2+]C[C@@H]2C1 ZINC000306142166 304012473 /nfs/dbraw/zinc/01/24/73/304012473.db2.gz WRSIWFHEOYQDKG-GARJFASQSA-N 1 0 262.313 0.430 40 0 CCABRO COc1ccc(CN2C(=O)N[C@]3(CC[NH2+]C3)C2=O)cc1 ZINC000135353660 350392433 /nfs/dbraw/zinc/39/24/33/350392433.db2.gz UKTCLTZFUTUNLJ-AWEZNQCLSA-N 1 0 275.308 0.479 40 0 CCABRO CC[N@@H+]1CCC[C@H]1CNC(=O)NCc1ncn(C)n1 ZINC000092284407 180357247 /nfs/dbraw/zinc/35/72/47/180357247.db2.gz HKSVOCDYKDTSHG-JTQLQIEISA-N 1 0 266.349 0.099 40 0 CCABRO COc1ccc(C[NH2+]C[C@]2(CO)C[C@@H](O)[C@@H](O)C2)cc1 ZINC000107430782 186174544 /nfs/dbraw/zinc/17/45/44/186174544.db2.gz WBDQDOFBTFFCCJ-FICVDOATSA-N 1 0 281.352 0.279 40 0 biogenic,in-vitro CCABRO Cc1ncc(C[NH+]2CCC3(CNC(=O)C3)CC2)cn1 ZINC000108528409 186221222 /nfs/dbraw/zinc/22/12/22/186221222.db2.gz XNTFWCVQBGFELY-UHFFFAOYSA-N 1 0 260.341 0.887 40 0 CCABRO COC[C@H]1C[C@@H]([NH2+]Cc2cccc(OC)c2)[C@H](O)[C@@H]1O ZINC000225508990 352007026 /nfs/dbraw/zinc/00/70/26/352007026.db2.gz UOHRWBFHCXUZDI-NGFQHRJXSA-N 1 0 281.352 0.542 40 0 biogenic,in-vitro CCABRO CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(C[NH3+])CO ZINC000218435716 351958427 /nfs/dbraw/zinc/95/84/27/351958427.db2.gz CWZBZKGEOPPSMZ-SDDRHHMPSA-N 1 0 273.329 0.274 40 0 CCABRO CCN(CC)C(=O)[C@@H]1CCC[N@@H+]1[C@@H](C(=O)NC)C1CC1 ZINC000225404259 352003477 /nfs/dbraw/zinc/00/34/77/352003477.db2.gz XEMHVCJCGYOOJS-QWHCGFSZSA-N 1 0 281.400 0.844 40 0 biogenic,in-vitro CCABRO CS(=O)(=O)NCC[C@H]1CCOC12C[NH+](CC1CC1)C2 ZINC000247488205 352417368 /nfs/dbraw/zinc/41/73/68/352417368.db2.gz APRNHUIAHUNGNY-LBPRGKRZSA-N 1 0 288.413 0.427 40 0 CCABRO c1cc(N2CCOCC2)cn2nc([C@H]3CC[NH2+]C3)nc12 ZINC000306139034 354172758 /nfs/dbraw/zinc/17/27/58/354172758.db2.gz SNOYZEWXXXPTFM-NSHDSACASA-N 1 0 273.340 0.643 40 0 CCABRO OCCCNc1nc(NC[C@@H]2CCCO2)cc(C2CC2)[nH+]1 ZINC000328977370 202138185 /nfs/dbraw/zinc/13/81/85/202138185.db2.gz FTQQPBXBDNSSNL-LBPRGKRZSA-N 1 0 292.383 0.583 40 0 CCABRO [NH3+]CCC(=O)N1CC[C@H](Cc2ccccc2F)[C@H](O)C1 ZINC000585276751 359258429 /nfs/dbraw/zinc/25/84/29/359258429.db2.gz DMIPRNZTQGUNRJ-TZMCWYRMSA-N 1 0 280.343 0.926 40 0 CCABRO Cc1ccc(OC[C@@]2(O)COCC[N@H+](CCO)C2)cc1 ZINC000585269517 359255971 /nfs/dbraw/zinc/25/59/71/359255971.db2.gz XXHWSCYWFPMTIP-HNNXBMFYSA-N 1 0 281.352 0.429 40 0 CCABRO COC[C@@]1(CC(=O)N(C)C)CCC[N@@H+]1Cc1cncn1C ZINC000585276835 359257774 /nfs/dbraw/zinc/25/77/74/359257774.db2.gz RJEKDOFKQLUKIR-HNNXBMFYSA-N 1 0 294.399 0.879 40 0 CCABRO O[C@@H]1COC[C@@H](C[NH2+]Cc2cnc3ccccc3n2)[C@@H]1O ZINC000585287344 359260834 /nfs/dbraw/zinc/26/08/34/359260834.db2.gz YAUAJHNVHJJNJY-KMUNFCNLSA-N 1 0 289.335 0.088 40 0 CCABRO Cc1ccc2cc(C[NH2+]C[C@@H](O)CO)c(=O)[nH]c2c1 ZINC000585292645 359263469 /nfs/dbraw/zinc/26/34/69/359263469.db2.gz MAELWJWRKOPXPB-GFCCVEGCSA-N 1 0 262.309 0.692 40 0 CCABRO CCn1cc(C[NH2+]CCN2CCOCC2)c(C)n1 ZINC000256055150 190005237 /nfs/dbraw/zinc/00/52/37/190005237.db2.gz ZKFRWHXSUCBNJI-UHFFFAOYSA-N 1 0 252.362 0.633 40 0 CCABRO Cc1ccsc1C(=O)N1CC[N@@H+](C)C[C@H](C(N)=O)C1 ZINC000257206391 190011168 /nfs/dbraw/zinc/01/11/68/190011168.db2.gz BDEMGRXDEOZVFK-JTQLQIEISA-N 1 0 281.381 0.546 40 0 CCABRO CNC(=O)[C@@H]1CN(Cc2scnc2C)CC[N@H+](C)C1 ZINC000257239945 190017811 /nfs/dbraw/zinc/01/78/11/190017811.db2.gz HRLULCCUQPZGOS-NSHDSACASA-N 1 0 282.413 0.561 40 0 CCABRO C[NH+](C)C[C@]1(O)CCN(C(=O)Cc2ccc(F)cc2)C1 ZINC000257257103 190021912 /nfs/dbraw/zinc/02/19/12/190021912.db2.gz KOCZRIKDLYGHQO-OAHLLOKOSA-N 1 0 280.343 0.893 40 0 CCABRO CC(C)[N@@H+]1CC[C@@](C)(O)[C@H](n2ccc(=O)[nH]c2=O)C1 ZINC000257286755 190026850 /nfs/dbraw/zinc/02/68/50/190026850.db2.gz PMXJEHREUQCDPD-ZWNOBZJWSA-N 1 0 267.329 0.355 40 0 CCABRO C[N@@H+]1CCN(Cc2ccccc2F)C[C@@H](C(N)=O)C1 ZINC000257287402 190026936 /nfs/dbraw/zinc/02/69/36/190026936.db2.gz PPUSPPBHUYZNIC-LBPRGKRZSA-N 1 0 265.332 0.675 40 0 CCABRO Cc1cccnc1C[N@@H+]1CC[C@@H]2OCC(=O)N(C)[C@H]2C1 ZINC000257291854 190027868 /nfs/dbraw/zinc/02/78/68/190027868.db2.gz QIWYRMZYIFWMFS-KBPBESRZSA-N 1 0 275.352 0.822 40 0 CCABRO CC(=O)NC(=O)[C@]1(CCCc2cnccn2)CCC[NH2+]1 ZINC000257292403 190028042 /nfs/dbraw/zinc/02/80/42/190028042.db2.gz QLHKSZRCJWEUTR-AWEZNQCLSA-N 1 0 276.340 0.584 40 0 CCABRO CNc1cc([C@H]2CCCN2C(=O)C[NH2+]C)nc(C)n1 ZINC000257337035 190036335 /nfs/dbraw/zinc/03/63/35/190036335.db2.gz YRCJJWPTTNLCKA-LLVKDONJSA-N 1 0 263.345 0.710 40 0 CCABRO CCCc1cc(C(=O)N2CC[N@H+](C)C[C@H](C(N)=O)C2)no1 ZINC000257339282 190036887 /nfs/dbraw/zinc/03/68/87/190036887.db2.gz ZBBCBKJKVQUQAF-JTQLQIEISA-N 1 0 294.355 0.116 40 0 CCABRO O=C(COc1ccccc1)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257341026 190037139 /nfs/dbraw/zinc/03/71/39/190037139.db2.gz ZIMYKLKOACKEDX-HUUCEWRRSA-N 1 0 290.363 0.733 40 0 CCABRO CCN(C[C@H]1CCCN1C(=O)[C@@H]([NH3+])C(C)C)C(C)=O ZINC000079417941 285083489 /nfs/dbraw/zinc/08/34/89/285083489.db2.gz CSVXHELEHIFMKV-OLZOCXBDSA-N 1 0 269.389 0.829 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1([NH3+])CO ZINC000242648945 256698199 /nfs/dbraw/zinc/69/81/99/256698199.db2.gz RMAFVSWNPSFVRM-GMTAPVOTSA-N 1 0 275.757 0.540 40 0 CCABRO COc1ccc(-c2noc(CNC(=O)CC[NH3+])n2)cc1 ZINC000072220480 256706717 /nfs/dbraw/zinc/70/67/17/256706717.db2.gz HIEJCBUCUNXAAO-UHFFFAOYSA-N 1 0 276.296 0.710 40 0 CCABRO Cc1nnn2c1CO[C@@H](C[NH2+]Cc1nccn1C)C2 ZINC000096199143 256819831 /nfs/dbraw/zinc/81/98/31/256819831.db2.gz MORBHUIMSJAGIM-JTQLQIEISA-N 1 0 262.317 0.009 40 0 CCABRO CN(C)c1nc2c(cc1C(=O)NCC1CC1)CC[NH2+]CC2 ZINC000096260370 256838781 /nfs/dbraw/zinc/83/87/81/256838781.db2.gz KDAPEVDSJHXAEY-UHFFFAOYSA-N 1 0 288.395 0.976 40 0 CCABRO O=S1(=O)C[C@H]2[NH2+]CCN(Cc3ccccc3)[C@@H]2C1 ZINC000026468590 388822032 /nfs/dbraw/zinc/82/20/32/388822032.db2.gz PWKCCELQNORXKT-CHWSQXEVSA-N 1 0 266.366 0.257 40 0 CCABRO CCOC(=O)[C@@H](C[NH3+])[C@](C)(CC)N1CCOCC1 ZINC000072210444 388959975 /nfs/dbraw/zinc/95/99/75/388959975.db2.gz RDXLJGOSDRQMHO-YPMHNXCESA-N 1 0 258.362 0.625 40 0 CCABRO O=S(=O)(c1cnccc1N1CC[NH2+]CC1)N1CCCC1 ZINC000072210647 388960740 /nfs/dbraw/zinc/96/07/40/388960740.db2.gz WTSQQJQCPPHJIM-UHFFFAOYSA-N 1 0 296.396 0.276 40 0 CCABRO CC(C)(C)OC(=O)NC[C@H]1CCCN1C(=O)C[NH3+] ZINC000079408962 388996126 /nfs/dbraw/zinc/99/61/26/388996126.db2.gz BKNUTUVIHLYLBM-SECBINFHSA-N 1 0 257.334 0.461 40 0 CCABRO C[C@@H]1CN(C(=O)[C@H]2COc3ccccc3O2)CC[NH2+]1 ZINC000085340230 389006144 /nfs/dbraw/zinc/00/61/44/389006144.db2.gz GVKGSTABDLMCEJ-ZWNOBZJWSA-N 1 0 262.309 0.647 40 0 CCABRO COC[C@@H]1Cn2nccc2C[N@H+](C[C@@H]2CCOC2)C1 ZINC000096188918 389049283 /nfs/dbraw/zinc/04/92/83/389049283.db2.gz OSTVAZKKONMAIS-STQMWFEESA-N 1 0 265.357 0.998 40 0 CCABRO c1nc2n(c1CN1CCOCC1)CC[N@@H+](CC1CC1)CC2 ZINC000096196915 389050249 /nfs/dbraw/zinc/05/02/49/389050249.db2.gz CLAURQTWWRGEHM-UHFFFAOYSA-N 1 0 290.411 0.983 40 0 CCABRO C[N@@H+]1C[C@@H]2COC[C@]2(C(=O)NC2CC(F)(F)C2)C1 ZINC000096206802 389052890 /nfs/dbraw/zinc/05/28/90/389052890.db2.gz FYNUUMKVUQQIRM-LDYMZIIASA-N 1 0 260.284 0.479 40 0 CCABRO CC(=O)N1CCOC[C@]2(C[N@@H+](C3CCOCC3)CCO2)C1 ZINC000096229522 389054140 /nfs/dbraw/zinc/05/41/40/389054140.db2.gz WLMIMSCFGLZJCQ-OAHLLOKOSA-N 1 0 298.383 0.115 40 0 CCABRO O=C1C[C@@H](c2cccnc2)C2(CC[NH+](CCO)CC2)N1 ZINC000096261211 389057955 /nfs/dbraw/zinc/05/79/55/389057955.db2.gz WYRWBFXJEOICCX-ZDUSSCGKSA-N 1 0 275.352 0.512 40 0 CCABRO Fc1cnc(N2CCOC3(CC[NH2+]CC3)C2)nc1 ZINC000306131685 389090319 /nfs/dbraw/zinc/09/03/19/389090319.db2.gz KMIYKIRCIZFDJU-UHFFFAOYSA-N 1 0 252.293 0.575 40 0 CCABRO C[NH+](C)[C@@H]1COC2(C1)CCN(C(=O)c1ccnnc1)CC2 ZINC000096158634 389046091 /nfs/dbraw/zinc/04/60/91/389046091.db2.gz XGGWBDAFLOCICG-ZDUSSCGKSA-N 1 0 290.367 0.802 40 0 CCABRO COc1ccccc1OC[C@H]1CN(CCO)CCO1 ZINC000217490835 389134433 /nfs/dbraw/zinc/13/44/33/389134433.db2.gz NLIHXWWANJWSPT-GFCCVEGCSA-N 1 0 267.325 0.767 40 0 CCABRO Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C[NH3+])CO)cc1 ZINC000242498648 389201755 /nfs/dbraw/zinc/20/17/55/389201755.db2.gz HLHKOTFPHDAFGE-FRRDWIJNSA-N 1 0 269.366 0.443 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1([NH3+])CO ZINC000252517053 389265483 /nfs/dbraw/zinc/26/54/83/389265483.db2.gz ZDPQEINZCNRYAS-QJPTWQEYSA-N 1 0 255.339 0.277 40 0 CCABRO CN(C)C(=O)[C@@H]1CN(C)CC[N@@H+](C2CCCC2)C1 ZINC000257308879 389269832 /nfs/dbraw/zinc/26/98/32/389269832.db2.gz TYOZWOZZXTYUTN-GFCCVEGCSA-N 1 0 253.390 0.881 40 0 CCABRO CC[NH+](CC)C[C@@H]1OC[C@H](NC(=O)c2cccs2)[C@H]1O ZINC000514288379 390466686 /nfs/dbraw/zinc/46/66/86/390466686.db2.gz BVCPNTAAOBPGML-GMXVVIOVSA-N 1 0 298.408 0.948 40 0 biogenic,in-vitro CCABRO COC[C@H]1COCCC12CCN(C(=O)C[NH+](C)C)CC2 ZINC000096106332 285467601 /nfs/dbraw/zinc/46/76/01/285467601.db2.gz YZBRXDOEZJSRHR-ZDUSSCGKSA-N 1 0 284.400 0.840 40 0 CCABRO CCS(=O)(=O)[C@@H]1C[C@@]1(C[NH3+])NC(=O)OC(C)(C)C ZINC000217968524 286691821 /nfs/dbraw/zinc/69/18/21/286691821.db2.gz OBVVBOSAPFSJAV-KCJUWKMLSA-N 1 0 278.374 0.416 40 0 CCABRO [NH3+][C@H]1CO[C@@H]2[C@H](OC(=O)NC3CCCCC3)CO[C@H]12 ZINC000006131145 170178758 /nfs/dbraw/zinc/17/87/58/170178758.db2.gz BLISCYCKXPWRKN-IRCOFANPSA-N 1 0 270.329 0.539 40 0 biogenic,in-vitro CCABRO O=C(NCCN1CC[NH2+]CC1)OCc1ccccc1 ZINC000022462298 171388478 /nfs/dbraw/zinc/38/84/78/171388478.db2.gz OKRYYGAWFUIEFP-UHFFFAOYSA-N 1 0 263.341 0.818 40 0 CCABRO CN(CCN1CC[NH+](C)CC1)c1ccnc(Cl)n1 ZINC000038579693 174147577 /nfs/dbraw/zinc/14/75/77/174147577.db2.gz JQMVUBSWUVJMKD-UHFFFAOYSA-N 1 0 269.780 0.814 40 0 CCABRO Cc1nc([C@H]2CCC[N@H+](CCO)C2)ncc1C(=O)N(C)C ZINC000072352001 176374458 /nfs/dbraw/zinc/37/44/58/176374458.db2.gz AWCGUZOWYGTQTK-LBPRGKRZSA-N 1 0 292.383 0.659 40 0 CCABRO Cc1nonc1CC(=O)N(C)CC[NH+]1CCCCC1 ZINC000072398010 176396086 /nfs/dbraw/zinc/39/60/86/176396086.db2.gz YMYHXOCVLMTXJD-UHFFFAOYSA-N 1 0 266.345 0.865 40 0 CCABRO O=C([C@H]1C[C@]2(CO1)CCC[NH2+]C2)N1CCOCC1 ZINC000096224850 265334474 /nfs/dbraw/zinc/33/44/74/265334474.db2.gz GWGXUSFCMLXYGN-DGCLKSJQSA-N 1 0 254.330 0.004 40 0 CCABRO O=C1CO[C@@H]2C[N@H+](CC3CC3)C[C@H]2N1Cc1ccncc1 ZINC000096054271 275019161 /nfs/dbraw/zinc/01/91/61/275019161.db2.gz VLSLQHFWINUIFP-HUUCEWRRSA-N 1 0 287.363 0.903 40 0 CCABRO C[NH2+]CCC[C@@H](CO)NS(=O)(=O)c1ccc(C)cc1 ZINC000006522634 277023025 /nfs/dbraw/zinc/02/30/25/277023025.db2.gz YMJXWTUGELXDBC-LBPRGKRZSA-N 1 0 286.397 0.634 40 0 CCABRO C[N@@H+]1CCN(Cc2ccc(F)cc2)C[C@@H](C(N)=O)C1 ZINC000257201598 277109177 /nfs/dbraw/zinc/10/91/77/277109177.db2.gz AIGYOZIWUQCMCQ-LBPRGKRZSA-N 1 0 265.332 0.675 40 0 CCABRO CC(C)c1ncc(C(=O)N2CC[C@](O)(C[NH+](C)C)C2)cn1 ZINC000257306823 278079161 /nfs/dbraw/zinc/07/91/61/278079161.db2.gz SWCQXFQJQFMPOV-HNNXBMFYSA-N 1 0 292.383 0.739 40 0 CCABRO Cn1cc(C[NH+]2CCC3(CCN(C)C3=O)CC2)cn1 ZINC000096046711 279335593 /nfs/dbraw/zinc/33/55/93/279335593.db2.gz XTEJAIAAAYDFNF-UHFFFAOYSA-N 1 0 262.357 0.864 40 0 CCABRO Fc1cnc(N2CCC[C@]3(C[NH2+]CCO3)C2)nc1 ZINC000096226802 279473222 /nfs/dbraw/zinc/47/32/22/279473222.db2.gz YNFWFGWXAAOCQT-LBPRGKRZSA-N 1 0 252.293 0.575 40 0 CCABRO CN(C(=O)C[NH3+])[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000079390812 288801783 /nfs/dbraw/zinc/80/17/83/288801783.db2.gz UEAYOIYYAQLFEQ-JTQLQIEISA-N 1 0 271.361 0.803 40 0 CCABRO CN1CCO[C@H](C(=O)N2CC[C@@H]3CC[C@H](C2)[N@@H+]3C)C1 ZINC000195532523 290317325 /nfs/dbraw/zinc/31/73/25/290317325.db2.gz FGCACGOHKAUXST-XQQFMLRXSA-N 1 0 267.373 0.012 40 0 CCABRO COc1cc2c(c(OC)c1OC)NC[C@H](C[NH3+])[C@H]2O ZINC000217537070 567172031 /nfs/dbraw/zinc/17/20/31/567172031.db2.gz LOPQPMSGVCSHAR-WRWORJQWSA-N 1 0 268.313 0.746 40 0 CCABRO C[C@H]1CCCC[C@@H]1NC(=O)C(=O)NCCC[NH+](C)C ZINC000170386409 230395136 /nfs/dbraw/zinc/39/51/36/230395136.db2.gz AMDWHIRLSNGZLL-RYUDHWBXSA-N 1 0 269.389 0.749 40 0 CCABRO O=C1COC2(CC[NH2+]CC2)CN1Cc1cccnc1 ZINC000096049203 185073097 /nfs/dbraw/zinc/07/30/97/185073097.db2.gz IHBMUJBTNHTKGB-UHFFFAOYSA-N 1 0 261.325 0.563 40 0 CCABRO COCC(=O)N1C[C@H]2C[NH+](Cc3ccccn3)C[C@@H]2C1 ZINC000096053835 185075685 /nfs/dbraw/zinc/07/56/85/185075685.db2.gz PTICRYRWFDYSOG-CHWSQXEVSA-N 1 0 275.352 0.618 40 0 CCABRO Cn1cc(CN2Cc3nccn3C[C@@H](C[NH+](C)C)C2)cn1 ZINC000096059174 185079423 /nfs/dbraw/zinc/07/94/23/185079423.db2.gz BSMYYCZMIIYUFQ-AWEZNQCLSA-N 1 0 288.399 0.810 40 0 CCABRO [NH3+]CCn1ncc2c1ncn(CCc1ccccc1)c2=O ZINC000085398349 179050429 /nfs/dbraw/zinc/05/04/29/179050429.db2.gz GOHMTULIARVOOB-UHFFFAOYSA-N 1 0 283.335 0.794 40 0 CCABRO Cn1c2[nH]c(SCC[NH3+])nc2c(=S)n(C)c1=O ZINC000001657072 347959772 /nfs/dbraw/zinc/95/97/72/347959772.db2.gz OHAMGOXGOKLILR-UHFFFAOYSA-N 1 0 271.371 0.380 40 0 CCABRO Cc1c(NS(C)(=O)=O)cccc1C(=O)NCC[NH+](C)C ZINC000013672351 348029232 /nfs/dbraw/zinc/02/92/32/348029232.db2.gz ZZAAURQLFLISDA-UHFFFAOYSA-N 1 0 299.396 0.658 40 0 CCABRO CCN1C[C@H](C(=O)N2CCC[C@@H](C[NH+](C)C)C2)CC1=O ZINC000019526884 348064505 /nfs/dbraw/zinc/06/45/05/348064505.db2.gz OEANJVVGOIDQSI-QWHCGFSZSA-N 1 0 281.400 0.655 40 0 CCABRO Cc1csc(CCNC(=O)[C@@H]2C[NH2+]CCO2)n1 ZINC000019746421 348068255 /nfs/dbraw/zinc/06/82/55/348068255.db2.gz UWJAFEILFMGZBP-VIFPVBQESA-N 1 0 255.343 0.099 40 0 CCABRO Cc1cccc(S(=O)(=O)N2CC[C@H]3C[NH2+]C[C@H]32)c1 ZINC000036265720 348161737 /nfs/dbraw/zinc/16/17/37/348161737.db2.gz LEVSFDGBRMHSRE-WCQYABFASA-N 1 0 266.366 0.977 40 0 CCABRO CC(=O)N1CCO[C@]2(CCC[N@H+](C[C@H]3CCOC3)C2)C1 ZINC000107282718 186166127 /nfs/dbraw/zinc/16/61/27/186166127.db2.gz UYVWESKNGUPQHN-CABCVRRESA-N 1 0 282.384 0.736 40 0 CCABRO COC[C@H]1C[C@@H]([NH2+]Cc2c(C)noc2C)[C@H](O)[C@@H]1O ZINC000225509257 352007119 /nfs/dbraw/zinc/00/71/19/352007119.db2.gz FSQQWCHMAJTIBL-JHEVNIALSA-N 1 0 270.329 0.138 40 0 biogenic,in-vitro CCABRO CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1C[NH3+] ZINC000218146565 351955132 /nfs/dbraw/zinc/95/51/32/351955132.db2.gz HKUZYBVIQJLGQI-JIMOISOXSA-N 1 0 283.349 0.891 40 0 CCABRO C[NH+]1CCC(O)(c2csc(CN3CC[C@@H](O)C3)n2)CC1 ZINC000225465068 352006258 /nfs/dbraw/zinc/00/62/58/352006258.db2.gz WFSCTDDHDVSYNV-LLVKDONJSA-N 1 0 297.424 0.623 40 0 biogenic,in-vitro CCABRO O[C@@H](Cn1cccn1)C[N@@H+]1CCC[C@@H](Cn2ccnn2)C1 ZINC000246671492 352378394 /nfs/dbraw/zinc/37/83/94/352378394.db2.gz LKDMELGJTIMOQM-ZIAGYGMSSA-N 1 0 290.371 0.248 40 0 CCABRO COCC[N@@H+]1CC[C@]12CCN(C(=O)[C@H]1CCCO1)C2 ZINC000247848056 352426204 /nfs/dbraw/zinc/42/62/04/352426204.db2.gz NSJDGIAJYYFJSQ-OCCSQVGLSA-N 1 0 268.357 0.489 40 0 CCABRO Cn1cccc1C(=O)NCC[C@@H]1C[NH2+]Cc2ccnn21 ZINC000248143412 352432003 /nfs/dbraw/zinc/43/20/03/352432003.db2.gz REBWLCOZDQSFPG-LLVKDONJSA-N 1 0 273.340 0.686 40 0 CCABRO C[N@@H+]1CCO[C@@H]2CN(C(=O)C3=CCCC3)C[C@@H]2C1 ZINC000096107943 283001107 /nfs/dbraw/zinc/00/11/07/283001107.db2.gz ZQUYQWJIPYLLJH-QWHCGFSZSA-N 1 0 250.342 0.886 40 0 CCABRO CN1CCO[C@@H](CN(CC2CC2)C(=O)Cc2ccon2)C1 ZINC000333037280 354748073 /nfs/dbraw/zinc/74/80/73/354748073.db2.gz NSHXLWKNGKQLED-CQSZACIVSA-N 1 0 293.367 0.786 40 0 CCABRO C[NH2+]CC(=O)N1CCC[C@@](O)(COc2ccc(C)cc2)C1 ZINC000585268948 359255085 /nfs/dbraw/zinc/25/50/85/359255085.db2.gz FIVANSBVCKWYMW-INIZCTEOSA-N 1 0 292.379 0.947 40 0 CCABRO CNC(=O)[C@@]1(C)C[N@H+](CC2(O)CCCCC2)CCO1 ZINC000585263073 359255101 /nfs/dbraw/zinc/25/51/01/359255101.db2.gz INSYTLKKLBHLGK-CYBMUJFWSA-N 1 0 270.373 0.519 40 0 CCABRO COc1ccccc1C(=O)N1CC[C@](O)(C[NH+](C)C)C1 ZINC000585178735 359255148 /nfs/dbraw/zinc/25/51/48/359255148.db2.gz ZXCXMGSMVKUOSM-HNNXBMFYSA-N 1 0 278.352 0.834 40 0 CCABRO CO[C@@H]1COC[C@@H]([N@H+](C)Cc2ccc3[nH]cnc3c2)[C@@H]1O ZINC000585292124 359263530 /nfs/dbraw/zinc/26/35/30/359263530.db2.gz YNNFUKUFTLHXGP-KFWWJZLASA-N 1 0 291.351 0.769 40 0 CCABRO CCOc1ccccc1CN1CC[N@H+](C)C[C@@H](C(N)=O)C1 ZINC000257264624 190023139 /nfs/dbraw/zinc/02/31/39/190023139.db2.gz LVIOCSXYNRMLLS-CQSZACIVSA-N 1 0 291.395 0.934 40 0 CCABRO O=C(NCc1nc2cc(Cl)ccc2[nH]1)[C@H]1C[NH2+]CCO1 ZINC000257286551 190027289 /nfs/dbraw/zinc/02/72/89/190027289.db2.gz PLZRGMAZFFXBOO-LLVKDONJSA-N 1 0 294.742 0.821 40 0 CCABRO CNC(=O)[C@H]1CN(Cc2nccs2)CC[N@H+](C)C1 ZINC000257289388 190027441 /nfs/dbraw/zinc/02/74/41/190027441.db2.gz PYJSBBWORVIDDF-SNVBAGLBSA-N 1 0 268.386 0.253 40 0 CCABRO COc1ccccc1C(=O)N1C[C@@H](O)[C@H]([NH+](C)C)C1 ZINC000257310975 190032361 /nfs/dbraw/zinc/03/23/61/190032361.db2.gz UHKJTTQMBRAVEC-VXGBXAGGSA-N 1 0 264.325 0.442 40 0 CCABRO O=C(N[C@@H]1CCC[C@@H]([NH+]2CCCC2)[C@@H]1O)c1cnco1 ZINC000257321904 190033283 /nfs/dbraw/zinc/03/32/83/190033283.db2.gz WDUDGGLLPKOPRF-NQBHXWOUSA-N 1 0 279.340 0.782 40 0 CCABRO CN(C)Cc1nccnc1C1CC[NH+](CCO)CC1 ZINC000257321703 190033301 /nfs/dbraw/zinc/03/33/01/190033301.db2.gz WCUXVOWUJXSBCM-UHFFFAOYSA-N 1 0 264.373 0.710 40 0 CCABRO CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1[NH3+] ZINC000054962378 388930665 /nfs/dbraw/zinc/93/06/65/388930665.db2.gz GQJOKDVZCWTBHR-LQSBQDLSSA-N 1 0 281.308 0.160 40 0 CCABRO CC(C)Nc1ncc(CNCCC[NH2+]CCO)cn1 ZINC000062718449 388939915 /nfs/dbraw/zinc/93/99/15/388939915.db2.gz GMHKRFZXWHCXDM-UHFFFAOYSA-N 1 0 267.377 0.359 40 0 CCABRO CC(=O)N(C[C@@H]1CCCN(C(=O)[C@H](C)[NH3+])C1)C1CC1 ZINC000079417802 388996101 /nfs/dbraw/zinc/99/61/01/388996101.db2.gz PHRJZXSKPWLKQR-CMPLNLGQSA-N 1 0 267.373 0.583 40 0 CCABRO CN(C[C@H]1CCCN1C(=O)C[NH3+])C(=O)OC(C)(C)C ZINC000079409028 388996339 /nfs/dbraw/zinc/99/63/39/388996339.db2.gz FKXKYJCFQQUGBI-SNVBAGLBSA-N 1 0 271.361 0.803 40 0 CCABRO CC(=O)N(C[C@H]1CCN(C(=O)[C@H](C)[NH3+])C1)C1CC1 ZINC000079417768 388996381 /nfs/dbraw/zinc/99/63/81/388996381.db2.gz HINXVUAPISCIJF-ONGXEEELSA-N 1 0 253.346 0.193 40 0 CCABRO CC(C)N(CC(=O)c1cnccn1)C(=O)[C@H](C)[NH3+] ZINC000079435851 388997013 /nfs/dbraw/zinc/99/70/13/388997013.db2.gz RQCSYOAXJXFDGH-VIFPVBQESA-N 1 0 250.302 0.244 40 0 CCABRO Cn1cc(N2C(=O)C[C@H]3[C@H]2CC[N@H+]3C2CCOCC2)cn1 ZINC000096184177 389048034 /nfs/dbraw/zinc/04/80/34/389048034.db2.gz KQGIICTYLVBEIR-KGLIPLIRSA-N 1 0 290.367 0.779 40 0 CCABRO CN(C)C(=O)COCc1cncc2c1CC[N@H+](C)C2 ZINC000096189387 389049045 /nfs/dbraw/zinc/04/90/45/389049045.db2.gz NOBTWGYSZYIBEL-UHFFFAOYSA-N 1 0 263.341 0.674 40 0 CCABRO [NH3+][C@@]1(CO)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218002960 389135964 /nfs/dbraw/zinc/13/59/64/389135964.db2.gz HGEDWJUOQXQQMS-NXEZZACHSA-N 1 0 261.730 0.576 40 0 CCABRO COC[C@@]1(C[NH3+])C[C@@H]2[C@H](C1)[C@@H]1CS(=O)(=O)C[C@@H]21 ZINC000242548071 389202238 /nfs/dbraw/zinc/20/22/38/389202238.db2.gz LBJYEWVUWWONEY-KZZRWZIVSA-N 1 0 259.371 0.279 40 0 CCABRO COC[C@]1(C[NH3+])[C@@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O ZINC000242687952 389202736 /nfs/dbraw/zinc/20/27/36/389202736.db2.gz VAVRQHQMYBAXIR-YNEHKIRRSA-N 1 0 287.356 0.928 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1([NH3+])CO ZINC000252515161 389264506 /nfs/dbraw/zinc/26/45/06/389264506.db2.gz HRSUERBBNBWIPD-IJLUTSLNSA-N 1 0 273.329 0.416 40 0 CCABRO Cc1nc(C2C[NH+](CC3(O)CCOCC3)C2)cc(=O)[nH]1 ZINC000257250852 389269249 /nfs/dbraw/zinc/26/92/49/389269249.db2.gz JOHUFYWWVRRENR-UHFFFAOYSA-N 1 0 279.340 0.431 40 0 CCABRO C[NH+](C)[C@@H]1CN(S(=O)(=O)c2ccccc2F)C[C@H]1O ZINC000257341392 389269431 /nfs/dbraw/zinc/26/94/31/389269431.db2.gz ZKDOLNPGTWOGAJ-GHMZBOCLSA-N 1 0 288.344 0.121 40 0 CCABRO [NH3+]CCCc1nc(CC(=O)N2CCCCCC2)no1 ZINC000095095754 184942688 /nfs/dbraw/zinc/94/26/88/184942688.db2.gz VVDDCSPFZUVFII-UHFFFAOYSA-N 1 0 266.345 0.906 40 0 CCABRO C[NH+](C)CCN1C(=O)[C@@]2(C)[C@H]3CC[C@H](O3)[C@]2(C)C1=O ZINC000004744444 170010289 /nfs/dbraw/zinc/01/02/89/170010289.db2.gz VCTWBJRNMQSDPF-RDBQEKCUSA-N 1 0 266.341 0.491 40 0 CCABRO CC[NH+](CC)C[C@H](O)Cn1cnc2c1nc[nH]c2=S ZINC000006382418 170196688 /nfs/dbraw/zinc/19/66/88/170196688.db2.gz XJAZSMMQNWCKHE-VIFPVBQESA-N 1 0 281.385 0.818 40 0 CCABRO COc1ccc(S(=O)(=O)NCC[NH+](C)C)cc1OC ZINC000007612686 170293993 /nfs/dbraw/zinc/29/39/93/170293993.db2.gz BQDFCGAGOUBYSD-UHFFFAOYSA-N 1 0 288.369 0.544 40 0 CCABRO C[NH+]1CCN(CCNC(=O)c2cccc(Cl)n2)CC1 ZINC000039956835 174178967 /nfs/dbraw/zinc/17/89/67/174178967.db2.gz MPLYQRLQUBHREC-UHFFFAOYSA-N 1 0 282.775 0.712 40 0 CCABRO C[C@H]([NH3+])C(=O)NC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000079391192 298946543 /nfs/dbraw/zinc/94/65/43/298946543.db2.gz CQFOXLLECNDEMJ-VIFPVBQESA-N 1 0 271.361 0.849 40 0 CCABRO CN(C)C(=O)[C@H]1CCC[N@H+](Cc2cnn(C)c2)C1 ZINC000072367996 176382403 /nfs/dbraw/zinc/38/24/03/176382403.db2.gz SNDFNARNDJGCCX-LBPRGKRZSA-N 1 0 250.346 0.720 40 0 CCABRO C[NH+]1CCN(Cn2nc3c4ccccc4ncn3c2=O)CC1 ZINC000072373636 176384678 /nfs/dbraw/zinc/38/46/78/176384678.db2.gz ULRWYBLSXHGSGF-UHFFFAOYSA-N 1 0 298.350 0.249 40 0 CCABRO COCC(=O)N1Cc2ccccc2OC[C@H]1C[NH+](C)C ZINC000072394822 176394303 /nfs/dbraw/zinc/39/43/03/176394303.db2.gz ZWXPRLSZVHOKAR-CYBMUJFWSA-N 1 0 278.352 0.984 40 0 CCABRO CCOC(=O)C1=C[C@@H](O[C@@H](C)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1 ZINC000077287098 177249101 /nfs/dbraw/zinc/24/91/01/177249101.db2.gz DVWBSYTVGZEABZ-OLRMPSLUSA-N 1 0 298.383 0.895 40 0 in-vitro CCABRO CC[NH+](CC)CCCNC(=O)c1nn(C)cc1N ZINC000087863022 544503326 /nfs/dbraw/zinc/50/33/26/544503326.db2.gz BTSFHERSROJFLB-UHFFFAOYSA-N 1 0 253.350 0.464 40 0 CCABRO O=C1CO[C@]2(CN1c1ccc(F)c(F)c1)C[NH2+]CCOC2 ZINC000306123128 260208561 /nfs/dbraw/zinc/20/85/61/260208561.db2.gz AFINQHGADYTRME-AWEZNQCLSA-N 1 0 298.289 0.687 40 0 CCABRO FC(F)(F)c1cc(N2CC[NH2+]CC2)n2ncnc2n1 ZINC000096515938 274906426 /nfs/dbraw/zinc/90/64/26/274906426.db2.gz SWVRLGSDADNVEK-UHFFFAOYSA-N 1 0 272.234 0.553 40 0 CCABRO CCN(C[C@H]1CCCN(C(=O)[C@H](C)[NH3+])C1)C(C)=O ZINC000079417645 276352515 /nfs/dbraw/zinc/35/25/15/276352515.db2.gz WGWCCROKHJAJDO-CMPLNLGQSA-N 1 0 255.362 0.441 40 0 CCABRO CN(C)C(=O)N1Cc2nccn2C[C@@H](C[NH+](C)C)C1 ZINC000096059193 276799960 /nfs/dbraw/zinc/79/99/60/276799960.db2.gz YSPOWNFCUAQSJB-LLVKDONJSA-N 1 0 265.361 0.558 40 0 CCABRO CC(C)(C)OC(=O)N[C@@H]1CCCN(C(=O)C[NH3+])C1 ZINC000079408976 277201376 /nfs/dbraw/zinc/20/13/76/277201376.db2.gz NHGPFNYOEORMBH-SECBINFHSA-N 1 0 257.334 0.461 40 0 CCABRO CN1c2cnn(C(N)=[NH2+])c2-c2sccc2S1(=O)=O ZINC000019894252 277219124 /nfs/dbraw/zinc/21/91/24/277219124.db2.gz NXNUZEDRNNEMQU-UHFFFAOYSA-N 1 0 283.338 0.492 40 0 CCABRO COC[C@@H]1CN(C)C(=O)[C@@H]2CC[N@@H+]([C@@H]3CCOC3)CC[C@@H]21 ZINC000096066434 277254196 /nfs/dbraw/zinc/25/41/96/277254196.db2.gz ZRZDDLRWZLFFKV-GBJTYRQASA-N 1 0 296.411 0.838 40 0 CCABRO CC(=O)NCC(=O)N1C[C@@H]2C[C@@]3(C)[C@H](CCCC[C@@H]13)[N@@H+]2C ZINC000257335191 278093963 /nfs/dbraw/zinc/09/39/63/278093963.db2.gz YIZZWIWQNDYSCH-AYDFFVQHSA-N 1 0 293.411 0.986 40 0 CCABRO Cc1nc([C@H]2CCCCN2C(=O)C[NH+](C)C)no1 ZINC000072357388 279108289 /nfs/dbraw/zinc/10/82/89/279108289.db2.gz CPJXYLCJEMKDLR-SNVBAGLBSA-N 1 0 252.318 0.993 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(C[NH3+])CO ZINC000218379879 280029153 /nfs/dbraw/zinc/02/91/53/280029153.db2.gz PYTQDOJNELBUHW-BFHYXJOUSA-N 1 0 283.393 0.833 40 0 CCABRO CC1(C)O[C@H]2[C@@H]3OC(C)(C)O[C@@H]3O[C@H](C[NH3+])[C@@H]2O1 ZINC000245238779 281420007 /nfs/dbraw/zinc/42/00/07/281420007.db2.gz AVTBCTQHGBMWTA-KGDYZURWSA-N 1 0 259.302 0.342 40 0 CCABRO C[C@@H]1C[C@@H](C)C[NH+](Cc2c(N)n(C)c(=O)[nH]c2=O)C1 ZINC000219780195 288478471 /nfs/dbraw/zinc/47/84/71/288478471.db2.gz LJHHJBJMLXLOSN-RKDXNWHRSA-N 1 0 266.345 0.134 40 0 CCABRO Cn1cc(NC(=O)CN2CCC[C@@H]([NH+]3CCCC3)C2)cn1 ZINC000019656119 294260094 /nfs/dbraw/zinc/26/00/94/294260094.db2.gz NPUUIVDREROUIL-CQSZACIVSA-N 1 0 291.399 0.919 40 0 CCABRO COc1cccc(CN2CC[C@H](C[NH3+])S2(=O)=O)c1 ZINC000260769327 328065998 /nfs/dbraw/zinc/06/59/98/328065998.db2.gz LNUCLJJBPUWVAJ-GFCCVEGCSA-N 1 0 270.354 0.558 40 0 CCABRO COCC(=O)N1C[C@@H]2C[NH+](Cc3ccccn3)C[C@H]2C1 ZINC000096053836 185076711 /nfs/dbraw/zinc/07/67/11/185076711.db2.gz PTICRYRWFDYSOG-STQMWFEESA-N 1 0 275.352 0.618 40 0 CCABRO CNC(=O)[C@H]1C[C@H]2OCC[C@H]2[N@H+](Cc2cccnc2)C1 ZINC000096057650 185078248 /nfs/dbraw/zinc/07/82/48/185078248.db2.gz XOLQHRBTSDODIN-BFHYXJOUSA-N 1 0 275.352 0.807 40 0 CCABRO Cn1cc(C[C@H]2[C@H](O)CC[N@@H+]2CC2CCOCC2)cn1 ZINC000096061627 185082639 /nfs/dbraw/zinc/08/26/39/185082639.db2.gz GHJXKXUILXAWGU-LSDHHAIUSA-N 1 0 279.384 0.824 40 0 CCABRO COCCNC(=O)[C@@H]1CCC[C@@H]([NH+](C)C)CN(C)C(=O)C1 ZINC000096113438 185100716 /nfs/dbraw/zinc/10/07/16/185100716.db2.gz TVJQPGNMJKKXDE-CHWSQXEVSA-N 1 0 299.415 0.328 40 0 biogenic,in-vitro CCABRO O=C1[C@@H]2CC[NH2+]C[C@@H]2OCCN1Cc1ccncc1 ZINC000096110836 185100844 /nfs/dbraw/zinc/10/08/44/185100844.db2.gz RECRZWNVWGKXIM-OLZOCXBDSA-N 1 0 261.325 0.419 40 0 CCABRO COc1cccc(C2=NC(=O)C3(CC[NH2+]CC3)N2)c1 ZINC000095483731 349614741 /nfs/dbraw/zinc/61/47/41/349614741.db2.gz KZFWWSOHQTWCIU-UHFFFAOYSA-N 1 0 259.309 0.694 40 0 CCABRO O=c1c(N2CC[NH2+]CC2)nccn1Cc1ccccc1F ZINC000096530496 349620267 /nfs/dbraw/zinc/62/02/67/349620267.db2.gz RCXADIDOSDKDKA-UHFFFAOYSA-N 1 0 288.326 0.840 40 0 CCABRO CC(=O)N(C1CC1)[C@H]1CC[C@H](NC(=O)[C@H](C)[NH3+])CC1 ZINC000100177648 349655935 /nfs/dbraw/zinc/65/59/35/349655935.db2.gz MPQULKGKLABZIE-ZMLRMANQSA-N 1 0 267.373 0.772 40 0 CCABRO [NH3+][C@@H]1CCc2c(ccc(=O)n2CCn2cccn2)C1 ZINC000108468114 349747900 /nfs/dbraw/zinc/74/79/00/349747900.db2.gz MLIJLDPITVANGI-GFCCVEGCSA-N 1 0 258.325 0.561 40 0 CCABRO CC(C)(O)C[NH2+][C@@H]1[C@@H](c2ccncc2)C[C@@H](O)[C@H]1O ZINC000072321642 290812667 /nfs/dbraw/zinc/81/26/67/290812667.db2.gz NKBDIDLMJSIBQH-FDYHWXHSSA-N 1 0 266.341 0.020 40 0 biogenic,in-vitro CCABRO O=C(Nc1nc2c(s1)C[NH2+]CC2)[C@H]1CCCO1 ZINC000019681348 348067278 /nfs/dbraw/zinc/06/72/78/348067278.db2.gz CYEFEKXQAISLCT-MRVPVSSYSA-N 1 0 253.327 0.906 40 0 CCABRO CC[NH+]1CCN(c2ccc(-n3cnnc3)cc2N)CC1 ZINC000070461784 348891334 /nfs/dbraw/zinc/89/13/34/348891334.db2.gz DTHILWIRWBPJIM-UHFFFAOYSA-N 1 0 272.356 0.991 40 0 CCABRO [NH3+][C@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)c1ccccc1 ZINC000082042141 349290429 /nfs/dbraw/zinc/29/04/29/349290429.db2.gz VKWZAYTYTKGHJY-MNOVXSKESA-N 1 0 250.298 0.779 40 0 CCABRO C[NH+](C)C[C@@]1(COc2cccnc2)C[C@@H](O)[C@@H](O)C1 ZINC000107283844 186165905 /nfs/dbraw/zinc/16/59/05/186165905.db2.gz IJYFCPFKOBKDLZ-BTTYYORXSA-N 1 0 266.341 0.524 40 0 biogenic,in-vitro CCABRO CNC(=O)[C@H]1C[N@H+](Cc2ccc(C)o2)[C@@H]2CCO[C@@H]21 ZINC000108528782 186221721 /nfs/dbraw/zinc/22/17/21/186221721.db2.gz VIFOTDNLHGZZLZ-YNEHKIRRSA-N 1 0 264.325 0.923 40 0 CCABRO C[N@@H+]1CCC[C@@H]1CCN1CCC[C@@H](n2cc(CO)nn2)C1 ZINC000328768183 202047199 /nfs/dbraw/zinc/04/71/99/202047199.db2.gz HXIHWCRDNRUSLM-HUUCEWRRSA-N 1 0 293.415 0.892 40 0 CCABRO C[N@@H+]1C[C@H](CO)CC12CN(C(=O)Cc1ccco1)C2 ZINC000585094004 359246460 /nfs/dbraw/zinc/24/64/60/359246460.db2.gz YBOIEZQDGRNSMB-LLVKDONJSA-N 1 0 264.325 0.347 40 0 CCABRO C[NH+](C)C[C@]12COC[C@H]1CN(C(=O)c1ccnc(F)c1)C2 ZINC000585108253 359249321 /nfs/dbraw/zinc/24/93/21/359249321.db2.gz GFEVKIWTCSTTGV-DOMZBBRYSA-N 1 0 293.342 0.871 40 0 CCABRO CO[C@]1(COc2cccc(F)c2)CCN(C(=O)C[NH3+])C1 ZINC000585275168 359256556 /nfs/dbraw/zinc/25/65/56/359256556.db2.gz YRSUFLMVAVRABD-CQSZACIVSA-N 1 0 282.315 0.781 40 0 CCABRO CN(C)C(=O)c1cnn2c1nccc2[C@@H]1CCC[NH2+]C1 ZINC000234222876 189821432 /nfs/dbraw/zinc/82/14/32/189821432.db2.gz OANMBQOQOAGKNP-SNVBAGLBSA-N 1 0 273.340 0.898 40 0 CCABRO COc1ccc(C[C@@H]2[NH2+]C[C@@H](O)[C@H]2OC(C)=O)cc1 ZINC000253494688 189993845 /nfs/dbraw/zinc/99/38/45/189993845.db2.gz YKJYKKNCCRKFSL-MJBXVCDLSA-N 1 0 265.309 0.502 40 0 CCABRO Cn1ncc(C[NH2+]CCN2CCOCC2)c1C(F)(F)F ZINC000256053635 190005122 /nfs/dbraw/zinc/00/51/22/190005122.db2.gz SFBKAMSJMOIZGG-UHFFFAOYSA-N 1 0 292.305 0.861 40 0 CCABRO [NH3+]CCC(=O)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 ZINC000257210377 190012511 /nfs/dbraw/zinc/01/25/11/190012511.db2.gz BUJRBEWFEVDGNF-VXGBXAGGSA-N 1 0 268.288 0.125 40 0 CCABRO CNC(=O)[C@@H]1CN(Cc2ccccn2)CC[N@H+](C)C1 ZINC000257235883 190017259 /nfs/dbraw/zinc/01/72/59/190017259.db2.gz GZYUKGUMLOQUGI-LBPRGKRZSA-N 1 0 262.357 0.191 40 0 CCABRO CN(C)C(=O)[C@@H]1CN(Cc2ccccn2)CC[N@H+](C)C1 ZINC000257255536 190020604 /nfs/dbraw/zinc/02/06/04/190020604.db2.gz KHVXDOLFLVZYSA-ZDUSSCGKSA-N 1 0 276.384 0.533 40 0 CCABRO O=C(CCc1cccnc1)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257239650 190017783 /nfs/dbraw/zinc/01/77/83/190017783.db2.gz HQGBVFNUMVZXAL-HUUCEWRRSA-N 1 0 289.379 0.682 40 0 CCABRO COCC(=O)N1CC[C@](O)(C[NH+]2CCC(F)(F)CC2)C1 ZINC000257250196 190019858 /nfs/dbraw/zinc/01/98/58/190019858.db2.gz JLLULNMHWUKPPM-LBPRGKRZSA-N 1 0 292.326 0.327 40 0 CCABRO Cc1nccn1CC(=O)N1CC[C@H](O)[C@@H]([NH+](C)C)CC1 ZINC000257287695 190027237 /nfs/dbraw/zinc/02/72/37/190027237.db2.gz PRCXKAKDYRZRDZ-STQMWFEESA-N 1 0 280.372 0.105 40 0 CCABRO C[N@@H+]1C[C@H](NC(=O)c2ccc(F)cc2F)[C@H](C(N)=O)C1 ZINC000257272996 190024997 /nfs/dbraw/zinc/02/49/97/190024997.db2.gz NEVQSXUUMKRORN-KOLCDFICSA-N 1 0 283.278 0.110 40 0 CCABRO C[N@@H+]1CCN(Cc2cc(F)ccc2F)C[C@H](C(N)=O)C1 ZINC000257306512 190031579 /nfs/dbraw/zinc/03/15/79/190031579.db2.gz SUNODOTUHWJBQI-LLVKDONJSA-N 1 0 283.322 0.814 40 0 CCABRO O=C(Cc1cccs1)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257296957 190028968 /nfs/dbraw/zinc/02/89/68/190028968.db2.gz RFEPHZSLXDNYFT-CHWSQXEVSA-N 1 0 280.393 0.958 40 0 CCABRO CC(=O)N1CCc2nc([C@H]3CCC[N@@H+](C)C3)nc(N)c2C1 ZINC000257304879 190030294 /nfs/dbraw/zinc/03/02/94/190030294.db2.gz SNMPTBUATAHVCL-NSHDSACASA-N 1 0 289.383 0.773 40 0 CCABRO COc1ccc([C@@H]2[C@@H](O)[C@@H](O)[C@H](C)[N@@H+]2C)cc1OC ZINC000049708062 388922972 /nfs/dbraw/zinc/92/29/72/388922972.db2.gz WCNPJVPXLWJQIR-ZLCVWYCYSA-N 1 0 267.325 0.801 40 0 biogenic CCABRO O=CN1CCC[C@@H]1c1cccnc1N1CC[NH2+]CC1 ZINC000072216330 388960676 /nfs/dbraw/zinc/96/06/76/388960676.db2.gz UZRNJBIRWYBYDR-CYBMUJFWSA-N 1 0 260.341 0.785 40 0 CCABRO CN1CCO[C@](C)(C(=O)N2CC[NH+](C3CCCC3)CC2)C1 ZINC000072378282 388961542 /nfs/dbraw/zinc/96/15/42/388961542.db2.gz LXFAUEHJXRZFFJ-INIZCTEOSA-N 1 0 295.427 0.794 40 0 CCABRO CSc1ncc(CNCCC[NH2+]CCO)cn1 ZINC000062718337 388939488 /nfs/dbraw/zinc/93/94/88/388939488.db2.gz ZJXAOZNKCDNQOE-UHFFFAOYSA-N 1 0 256.375 0.260 40 0 CCABRO CC(=O)NC1(c2noc(C3CC3)n2)CC[NH2+]CC1 ZINC000070453703 388955809 /nfs/dbraw/zinc/95/58/09/388955809.db2.gz ZNTBGIUEVVCDDN-UHFFFAOYSA-N 1 0 250.302 0.662 40 0 CCABRO C[C@H]([NH3+])C(=O)N(C)[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000079391206 388995156 /nfs/dbraw/zinc/99/51/56/388995156.db2.gz STZHUWMHSRLZJC-UWVGGRQHSA-N 1 0 271.361 0.801 40 0 CCABRO CC(=O)N(C)C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])C(C)C ZINC000079417876 388996087 /nfs/dbraw/zinc/99/60/87/388996087.db2.gz CJMADMQNGOKVKJ-RYUDHWBXSA-N 1 0 255.362 0.439 40 0 CCABRO CC(=O)N(C[C@H]1CCCCN1C(=O)[C@H](C)[NH3+])C(C)C ZINC000079417711 388996177 /nfs/dbraw/zinc/99/61/77/388996177.db2.gz IYXQMUMOSBHROM-WCQYABFASA-N 1 0 269.389 0.972 40 0 CCABRO O=S(=O)(c1ccccc1)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000090321902 389020683 /nfs/dbraw/zinc/02/06/83/389020683.db2.gz KAPFIAXPSKUPKE-PHIMTYICSA-N 1 0 252.339 0.527 40 0 CCABRO O=S(=O)(c1ccc(F)cc1)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000090322358 389021107 /nfs/dbraw/zinc/02/11/07/389021107.db2.gz QZLNXYXXPZSJTG-AOOOYVTPSA-N 1 0 270.329 0.666 40 0 CCABRO CC(C)[N@@H+]1C[C@@H](NC(=O)c2cnccn2)[C@@H]2OCCC[C@@H]21 ZINC000096186913 389048465 /nfs/dbraw/zinc/04/84/65/389048465.db2.gz VHFVTFURVNWULZ-RDBSUJKOSA-N 1 0 290.367 0.847 40 0 CCABRO Cn1cc(C[NH2+][C@H]2CCc3c(ccc(=O)n3C)C2)cn1 ZINC000096189613 389048798 /nfs/dbraw/zinc/04/87/98/389048798.db2.gz BICSMFUNHCADBE-ZDUSSCGKSA-N 1 0 272.352 0.766 40 0 CCABRO Cc1noc(C)c1C[N@H+]1C[C@@H]2COC[C@]2(C(=O)N(C)C)C1 ZINC000096205828 389052872 /nfs/dbraw/zinc/05/28/72/389052872.db2.gz QWUNLYAANXTSCZ-IUODEOHRSA-N 1 0 293.367 0.828 40 0 CCABRO Cc1ncsc1C[N@H+]1C[C@@H]2COC[C@]2(C(=O)N(C)C)C1 ZINC000096206003 389053049 /nfs/dbraw/zinc/05/30/49/389053049.db2.gz LMKYZOSKQQMIFA-BXUZGUMPSA-N 1 0 295.408 0.988 40 0 CCABRO OCC[N@@H+]1CCO[C@@H]2[C@H](Cn3ccnc3)CC[C@@H]21 ZINC000096250348 389057386 /nfs/dbraw/zinc/05/73/86/389057386.db2.gz PHGYABWWMIDBIO-RWMBFGLXSA-N 1 0 251.330 0.355 40 0 CCABRO O=C(NCC(F)(F)F)C1=NO[C@]2(CC[NH2+]C2)C1 ZINC000096268896 389057598 /nfs/dbraw/zinc/05/75/98/389057598.db2.gz APEKRUYAMDVFBT-MRVPVSSYSA-N 1 0 251.208 0.173 40 0 CCABRO O=c1[nH]c2ccsc2c(=O)n1[C@@H]1CCC[NH2+]C1 ZINC000096516021 389062699 /nfs/dbraw/zinc/06/26/99/389062699.db2.gz OEADSYJLZWJNDY-SSDOTTSWSA-N 1 0 251.311 0.676 40 0 CCABRO CS(=O)(=O)N1C[C@]2(CC[NH2+]C2)c2ncccc21 ZINC000306123890 389090358 /nfs/dbraw/zinc/09/03/58/389090358.db2.gz AZQYSZSCSNRMDB-LLVKDONJSA-N 1 0 253.327 0.092 40 0 CCABRO CC(C)[N@@H+]1CCOC[C@@]2(CN(C(=O)N(C)C)CCO2)C1 ZINC000096049766 389044040 /nfs/dbraw/zinc/04/40/40/389044040.db2.gz GZRUWBUTXRKDFB-AWEZNQCLSA-N 1 0 285.388 0.480 40 0 CCABRO CC[N@@H+]1C[C@H]2[C@@H](C1)N(C(=O)c1cnccn1)CC[C@H]2OC ZINC000096108519 389045408 /nfs/dbraw/zinc/04/54/08/389045408.db2.gz YLLLURPHCXKAOR-IACUBPJLSA-N 1 0 290.367 0.658 40 0 CCABRO CCN([C@@H]1CCOC2(CC[NH2+]CC2)C1)S(C)(=O)=O ZINC000205703554 389130142 /nfs/dbraw/zinc/13/01/42/389130142.db2.gz HVSVHEBAIOPUBG-LLVKDONJSA-N 1 0 276.402 0.569 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@H]([NH3+])[C@H]1c1ccc2c(c1)OCO2 ZINC000242701955 389202890 /nfs/dbraw/zinc/20/28/90/389202890.db2.gz WUYKPGAIHJVSNS-MXWKQRLJSA-N 1 0 255.295 0.253 40 0 CCABRO CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2(N)C[NH3+])cc1 ZINC000252515106 389264830 /nfs/dbraw/zinc/26/48/30/389264830.db2.gz HBZQZJJTIIEXSH-MCIONIFRSA-N 1 0 282.409 0.806 40 0 CCABRO C[NH+]1CCC(N2CCOC[C@@H]2c2cc[nH]n2)CC1 ZINC000257257408 389269162 /nfs/dbraw/zinc/26/91/62/389269162.db2.gz KPLXCBLKTILIOQ-CYBMUJFWSA-N 1 0 250.346 0.877 40 0 CCABRO C[C@H]([NH2+]CCN1CCOCC1)C(=O)Nc1ccccc1 ZINC000020300053 397374061 /nfs/dbraw/zinc/37/40/61/397374061.db2.gz SVDIBBCVTMRAIC-ZDUSSCGKSA-N 1 0 277.368 0.935 40 0 CCABRO Cc1cc(N)cc([C@@H]2CN(C(=O)c3ncccn3)CCO2)[nH+]1 ZINC000257214741 397439610 /nfs/dbraw/zinc/43/96/10/397439610.db2.gz CNFQBDLPUWRNGS-ZDUSSCGKSA-N 1 0 299.334 0.976 40 0 CCABRO CS(=O)(=O)[C@@H]1[C@@H](C[NH3+])[C@@H]1c1ccc2c(c1)OCO2 ZINC000218134256 286628914 /nfs/dbraw/zinc/62/89/14/286628914.db2.gz WBZVGYFMHCTZCN-KPXOXKRLSA-N 1 0 269.322 0.501 40 0 CCABRO O[C@H]1C[C@@H]2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5 ZINC000004782950 170015981 /nfs/dbraw/zinc/01/59/81/170015981.db2.gz VJILFEGOWCJNIK-HQSYCBLWSA-N 1 0 289.331 0.829 40 0 biogenic CCABRO C[C@H](NCCC[NH+](C)C)C(=O)NCc1ccco1 ZINC000004969397 170046733 /nfs/dbraw/zinc/04/67/33/170046733.db2.gz XFPCWFNVCHLWNJ-NSHDSACASA-N 1 0 253.346 0.826 40 0 CCABRO C[NH+](C)CCCOC(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 ZINC000005352067 170088752 /nfs/dbraw/zinc/08/87/52/170088752.db2.gz ZXTZPJCZVKWSPZ-ROHXPCBUSA-N 1 0 267.325 0.679 40 0 CCABRO [NH3+]CCNC(=O)c1cc(Br)ccc1O ZINC000005670521 170126049 /nfs/dbraw/zinc/12/60/49/170126049.db2.gz KKJRQZHRPWBNQL-UHFFFAOYSA-N 1 0 259.103 0.843 40 0 CCABRO CCN(CC)CC[NH2+][C@@H](C)C(=O)NC[C@H]1CCCO1 ZINC000022586284 171393547 /nfs/dbraw/zinc/39/35/47/171393547.db2.gz GMFQRXLSWZMPJG-QWHCGFSZSA-N 1 0 271.405 0.602 40 0 CCABRO COc1ccc2c(c1)[nH]cc(C(=O)N1CC[NH2+]CC1)c2=O ZINC000035288695 172105892 /nfs/dbraw/zinc/10/58/92/172105892.db2.gz ZJOLOEDSUOMTGT-UHFFFAOYSA-N 1 0 287.319 0.582 40 0 CCABRO O=C(N[C@H]1C[NH2+][C@@H](CO)C1)OCc1ccccc1 ZINC000039952211 174176774 /nfs/dbraw/zinc/17/67/74/174176774.db2.gz NILUSIZGSVKKLJ-VXGBXAGGSA-N 1 0 250.298 0.636 40 0 CCABRO C[N@@H+]1CCC[C@@H]1c1cccc(CCC(=O)NCCO)n1 ZINC000072382887 176388013 /nfs/dbraw/zinc/38/80/13/176388013.db2.gz HMDSZMFLESSTTQ-CQSZACIVSA-N 1 0 277.368 0.889 40 0 CCABRO Cc1noc([C@@]2(C)CCCN(C(=O)C[NH+](C)C)C2)n1 ZINC000072385967 176391014 /nfs/dbraw/zinc/39/10/14/176391014.db2.gz LJNGXUTUBQRSQH-ZDUSSCGKSA-N 1 0 266.345 0.820 40 0 CCABRO CCn1ncc(CN2CC[NH+](CCOC)CC2)c1C ZINC000072397796 176395466 /nfs/dbraw/zinc/39/54/66/176395466.db2.gz LZEYJPZPLOMDNY-UHFFFAOYSA-N 1 0 266.389 0.975 40 0 CCABRO CC(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCC(F)(F)CC2)[C@@H]1O ZINC000077263785 177246587 /nfs/dbraw/zinc/24/65/87/177246587.db2.gz BHXWTVOGQYOFLA-UTUOFQBUSA-N 1 0 292.326 0.418 40 0 biogenic,in-vitro CCABRO Cc1ccccc1CN1CC[C@@H](C[NH3+])S1(=O)=O ZINC000222536467 544820843 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CCS(=O)(=O)[C@@H]1[C@H]([NH3+])[C@@H]1c1ccc(OC)cc1 ZINC000218089135 280029084 /nfs/dbraw/zinc/02/90/84/280029084.db2.gz VQAXZCGZMYPFEV-TUAOUCFPSA-N 1 0 255.339 0.923 40 0 CCABRO CCOc1ccc(N2CC[C@H](C[NH3+])S2(=O)=O)cc1 ZINC000260786492 328069221 /nfs/dbraw/zinc/06/92/21/328069221.db2.gz XPQSJNQCYCWPLD-GFCCVEGCSA-N 1 0 270.354 0.953 40 0 CCABRO CN(C)C(=O)[C@@H]1C[N@H+](CCc2ccccc2)CCN1C ZINC000247942789 334292033 /nfs/dbraw/zinc/29/20/33/334292033.db2.gz AHWIPZWJBMUWDN-HNNXBMFYSA-N 1 0 275.396 0.933 40 0 CCABRO Cn1cc(N2CCC[C@H]([NH2+]CCn3cccn3)C2=O)cn1 ZINC000119320282 567895888 /nfs/dbraw/zinc/89/58/88/567895888.db2.gz SCHQRFYMTHFMPQ-ZDUSSCGKSA-N 1 0 288.355 0.402 40 0 CCABRO CCCC(=O)NCCC[NH2+][C@@H]1CCS(=O)(=O)C1 ZINC000217348528 567933987 /nfs/dbraw/zinc/93/39/87/567933987.db2.gz POXUJJSFIKFOKQ-SNVBAGLBSA-N 1 0 262.375 0.070 40 0 CCABRO CCCn1ncc(N)c1C(=O)NCCC[NH+](C)C ZINC000685936185 570388455 /nfs/dbraw/zinc/38/84/55/570388455.db2.gz JFKLDAMLMUUUPR-UHFFFAOYSA-N 1 0 253.350 0.557 40 0 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250.331 0.439 40 0 CCABRO COc1ccccc1OCC(=O)NCC[NH+](C)C ZINC000013613530 348027946 /nfs/dbraw/zinc/02/79/46/348027946.db2.gz REVULKIDDRNHFH-UHFFFAOYSA-N 1 0 252.314 0.752 40 0 CCABRO CCN1C[C@@H](C(=O)N2CCC[C@@H](C[NH+](C)C)C2)CC1=O ZINC000019526883 348065168 /nfs/dbraw/zinc/06/51/68/348065168.db2.gz OEANJVVGOIDQSI-STQMWFEESA-N 1 0 281.400 0.655 40 0 CCABRO CN(C)C(=O)[C@@H]1C[NH2+]C[C@@]12CCc1ccccc1C(=O)N2 ZINC000019581180 348065761 /nfs/dbraw/zinc/06/57/61/348065761.db2.gz BPFJDRCOVLZMKI-BBRMVZONSA-N 1 0 287.363 0.409 40 0 CCABRO CC[NH+]1CCN(Cc2nnnn2C(C)(C)C)CC1 ZINC000019367202 348060640 /nfs/dbraw/zinc/06/06/40/348060640.db2.gz ATHCMIKVAJTWEQ-UHFFFAOYSA-N 1 0 252.366 0.566 40 0 CCABRO [NH3+]CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000036286493 348164490 /nfs/dbraw/zinc/16/44/90/348164490.db2.gz ZSISGHCZRLYERC-UHFFFAOYSA-N 1 0 284.259 0.822 40 0 CCABRO O=C(NCC1CCOCC1)[C@@H]1C[C@H]2[NH2+]CC[C@H]2O1 ZINC000107499888 186176878 /nfs/dbraw/zinc/17/68/78/186176878.db2.gz 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352552957 /nfs/dbraw/zinc/55/29/57/352552957.db2.gz ULFINUZWGRFMQF-VWJZLNTJSA-N 1 0 251.330 0.705 40 0 CCABRO O=C(NCC[C@H]1C[NH2+]Cc2ccnn21)N1CCCC1 ZINC000306129315 354172742 /nfs/dbraw/zinc/17/27/42/354172742.db2.gz IAMALWKZZCGITJ-NSHDSACASA-N 1 0 263.345 0.723 40 0 CCABRO OCCNc1nc(NCCc2ccccn2)cc(C2CC2)[nH+]1 ZINC000328971617 202136023 /nfs/dbraw/zinc/13/60/23/202136023.db2.gz DQMGLGRQURERAX-UHFFFAOYSA-N 1 0 299.378 0.652 40 0 CCABRO OC[C@@H]1CCn2nccc2C[N@@H+]1C1CCOCC1 ZINC000585098155 359247401 /nfs/dbraw/zinc/24/74/01/359247401.db2.gz VDIDAKWMKDHOPX-ZDUSSCGKSA-N 1 0 251.330 0.629 40 0 CCABRO CCOCc1nnc2n1CC[N@@H+](Cc1cn[nH]c1)[C@@H](C)C2 ZINC000585097903 359247593 /nfs/dbraw/zinc/24/75/93/359247593.db2.gz OVYPDIMGTWLSCJ-NSHDSACASA-N 1 0 290.371 0.985 40 0 CCABRO O=C(NCC[C@@H]1C[NH2+]Cc2ccnn21)c1cscn1 ZINC000585112687 359250762 /nfs/dbraw/zinc/25/07/62/359250762.db2.gz VFHDDDPVDZBXPI-SECBINFHSA-N 1 0 277.353 0.804 40 0 CCABRO COC[C@]1(CC(N)=O)CCC[N@@H+]1Cc1cn(C)cn1 ZINC000585275275 359256731 /nfs/dbraw/zinc/25/67/31/359256731.db2.gz BRVMZMQHZKGQSE-CYBMUJFWSA-N 1 0 266.345 0.277 40 0 CCABRO C[NH2+]CC(=O)N1CCO[C@@](CO)(Cc2ccccc2C)C1 ZINC000585277331 359257718 /nfs/dbraw/zinc/25/77/18/359257718.db2.gz UQXUZIMGVLFUKQ-INIZCTEOSA-N 1 0 292.379 0.347 40 0 CCABRO COc1cccc(C[NH2+]C[C@@H]2COC[C@@H](O)[C@H]2O)c1F ZINC000585286967 359260336 /nfs/dbraw/zinc/26/03/36/359260336.db2.gz PJRAVNYXDYOWHK-GYSYKLTISA-N 1 0 285.315 0.292 40 0 CCABRO [NH3+][C@@H]1CCCN(C(=O)[C@@H]2COc3ccccc3O2)C1 ZINC000041028698 283565108 /nfs/dbraw/zinc/56/51/08/283565108.db2.gz RTRDFRYHDCMSDX-MFKMUULPSA-N 1 0 262.309 0.776 40 0 CCABRO Cc1ccc2nc(C(=O)N3C[C@@H](O)[C@H]([NH+](C)C)C3)cn2c1 ZINC000257211109 190012215 /nfs/dbraw/zinc/01/22/15/190012215.db2.gz BXNILMCCWHKYQM-CHWSQXEVSA-N 1 0 288.351 0.390 40 0 CCABRO Cc1cc(N)cc([C@@H]2CN(C(=O)c3ccnnc3)CCO2)[nH+]1 ZINC000257289668 190027523 /nfs/dbraw/zinc/02/75/23/190027523.db2.gz PZRMVNMIPPTXAP-AWEZNQCLSA-N 1 0 299.334 0.976 40 0 CCABRO CN(C)C(=O)C[NH+]1CCC(C)(c2cc[nH]n2)CC1 ZINC000257341894 190037175 /nfs/dbraw/zinc/03/71/75/190037175.db2.gz ZMIRLANOBHTKOJ-UHFFFAOYSA-N 1 0 250.346 0.851 40 0 CCABRO CN1CCN(S(=O)(=O)c2ccc(CC[NH3+])cc2)CC1 ZINC000011849341 388775463 /nfs/dbraw/zinc/77/54/63/388775463.db2.gz UTGNHYIXFVFSPD-UHFFFAOYSA-N 1 0 283.397 0.124 40 0 CCABRO CC(C)Nc1ncc(C[NH2+]CCN2CCOCC2)cn1 ZINC000062718444 388939494 /nfs/dbraw/zinc/93/94/94/388939494.db2.gz JZTCEXZWYZRMET-UHFFFAOYSA-N 1 0 279.388 0.719 40 0 CCABRO CNc1ncc(C[NH2+]CCCN2CCOCC2)cn1 ZINC000062718400 388939584 /nfs/dbraw/zinc/93/95/84/388939584.db2.gz SYLIDLNSIMKVQY-UHFFFAOYSA-N 1 0 265.361 0.330 40 0 CCABRO Cn1cc(C[N@H+]2C[C@H]3CN(c4ncccn4)C[C@H]3C2)cn1 ZINC000096182356 389046826 /nfs/dbraw/zinc/04/68/26/389046826.db2.gz DDFUAVUJUFERJP-OKILXGFUSA-N 1 0 284.367 0.778 40 0 CCABRO Cn1cccc1C(=O)N[C@@H]1C[N@H+](C)[C@H]2CCCO[C@@H]12 ZINC000096186871 389048262 /nfs/dbraw/zinc/04/82/62/389048262.db2.gz GMBSXVKGONUBKQ-MDZLAQPJSA-N 1 0 263.341 0.617 40 0 CCABRO Cc1ccc(N2C[C@]3(C[NH2+]CCOC3)OCC2=O)s1 ZINC000096240260 389055629 /nfs/dbraw/zinc/05/56/29/389055629.db2.gz LGPQUPROEWUFMK-ZDUSSCGKSA-N 1 0 282.365 0.778 40 0 CCABRO C[NH+](C)C[C@H]1CO[C@@]2(C1)COCCN(c1ncccn1)C2 ZINC000096240631 389055631 /nfs/dbraw/zinc/05/56/31/389055631.db2.gz RCFJMPKLUOPPEM-DZGCQCFKSA-N 1 0 292.383 0.650 40 0 CCABRO CNC(=O)c1cc2c(nc1N(C)C)CC[N@H+](C)CC2 ZINC000096260319 389057664 /nfs/dbraw/zinc/05/76/64/389057664.db2.gz KWJVIBBGNSZJKQ-UHFFFAOYSA-N 1 0 262.357 0.538 40 0 CCABRO C[N@@H+]1CC[C@@H](NS(C)(=O)=O)[C@@H]1Cc1ccccc1 ZINC000096261362 389058343 /nfs/dbraw/zinc/05/83/43/389058343.db2.gz QZDBLTDTRPFYES-OLZOCXBDSA-N 1 0 268.382 0.851 40 0 CCABRO CCS(=O)(=O)C[C@H]1C[C@]1(C[NH3+])NC(=O)OC(C)(C)C ZINC000096525674 389064866 /nfs/dbraw/zinc/06/48/66/389064866.db2.gz VXCOOIWPMPDCMD-BXKDBHETSA-N 1 0 292.401 0.663 40 0 CCABRO Cn1nccc1C(=O)N1Cc2cncn2[C@@H](C[NH+](C)C)C1 ZINC000306143633 389090379 /nfs/dbraw/zinc/09/03/79/389090379.db2.gz YHFGLPKKTMACBF-LBPRGKRZSA-N 1 0 288.355 0.375 40 0 CCABRO CC(C)N1CCN2[C@@H](C1)CN(S(C)(=O)=O)CC2(C)C ZINC000253396318 389268103 /nfs/dbraw/zinc/26/81/03/389268103.db2.gz DQWXBYOATMOHOM-LBPRGKRZSA-N 1 0 289.445 0.435 40 0 biogenic,in-vitro CCABRO Cc1n[nH]c(C)c1CCC(=O)N1CC[C@](O)(C[NH+](C)C)C1 ZINC000257285520 389269692 /nfs/dbraw/zinc/26/96/92/389269692.db2.gz PHOGCKXLALMWCV-HNNXBMFYSA-N 1 0 294.399 0.484 40 0 CCABRO CCCC[N@H+](C)C[C@@H]1OC[C@H](NC(=O)NC2CCC2)[C@H]1O ZINC000514289431 390466191 /nfs/dbraw/zinc/46/61/91/390466191.db2.gz UDQNKWUWOPIHHO-MELADBBJSA-N 1 0 299.415 0.698 40 0 biogenic,in-vitro CCABRO CC(=O)N[C@H]1CO[C@@H](C[N@H+](C)CCc2ccccc2)[C@@H]1O ZINC000514288941 390466450 /nfs/dbraw/zinc/46/64/50/390466450.db2.gz KSSHHIGUFWOACU-HRCADAONSA-N 1 0 292.379 0.425 40 0 biogenic,in-vitro CCABRO CCOC(=O)c1sc(N2CC[NH2+]CC2)nc1COC ZINC000021986863 171345771 /nfs/dbraw/zinc/34/57/71/171345771.db2.gz XRNQJKDPJXQHLC-UHFFFAOYSA-N 1 0 285.369 0.876 40 0 CCABRO OC[C@H]1[C@@H](O)[C@H](O)[C@H](O)C[N@@H+]1CCCC1CCCCC1 ZINC000022055292 171351083 /nfs/dbraw/zinc/35/10/83/171351083.db2.gz WAOKCSPMSBLULX-GBJTYRQASA-N 1 0 287.400 0.106 40 0 in-vitro CCABRO OC[C@H]1[C@@H](O)[C@@H](O)[C@H](O)C[N@@H+]1CCCC1CCCCC1 ZINC000022055286 171351093 /nfs/dbraw/zinc/35/10/93/171351093.db2.gz WAOKCSPMSBLULX-YJNKXOJESA-N 1 0 287.400 0.106 40 0 in-vitro CCABRO [NH3+]CCCCCCNC(=S)N[C@H]1CCS(=O)(=O)C1 ZINC000040167850 174199071 /nfs/dbraw/zinc/19/90/71/174199071.db2.gz YFEAZEQQINEFDF-JTQLQIEISA-N 1 0 293.458 0.157 40 0 CCABRO Cc1cc(=O)oc2cc(NC(=O)[C@H]([NH3+])[C@H](C)O)ccc12 ZINC000098044670 544552823 /nfs/dbraw/zinc/55/28/23/544552823.db2.gz OIZVQDJSQAAKEU-ISVAXAHUSA-N 1 0 276.292 0.748 40 0 CCABRO [NH3+][C@@H]1CCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000050244107 260206488 /nfs/dbraw/zinc/20/64/88/260206488.db2.gz XCDGYCFPKVSACY-MRVPVSSYSA-N 1 0 251.311 0.169 40 0 CCABRO C[NH+]1CCC(C(=O)N2CCOC[C@H]2c2cc[nH]n2)CC1 ZINC000257248606 277024247 /nfs/dbraw/zinc/02/42/47/277024247.db2.gz JEKGCIIRPYPBKX-ZDUSSCGKSA-N 1 0 278.356 0.651 40 0 CCABRO CC(=O)N(C1CC1)[C@@H]1CCCC[C@H]1NC(=O)C[NH3+] ZINC000079417474 277968841 /nfs/dbraw/zinc/96/88/41/277968841.db2.gz UYGZFZAHCYTKKM-VXGBXAGGSA-N 1 0 253.346 0.383 40 0 CCABRO CC(C)(C)OC(=O)N1CC2(C1)C[NH2+]C[C@]21CCNC1=O ZINC000091303431 278380398 /nfs/dbraw/zinc/38/03/98/278380398.db2.gz AFQIDAOFNGIGMX-AWEZNQCLSA-N 1 0 281.356 0.333 40 0 CCABRO CN(C)C(=O)N1Cc2ccnn2[C@H](CC[NH+](C)C)C1 ZINC000306126612 289180008 /nfs/dbraw/zinc/18/00/08/289180008.db2.gz FAHJAHKBAHBGQI-GFCCVEGCSA-N 1 0 265.361 0.873 40 0 CCABRO Cc1ccccc1CN1CC[C@H](C[NH3+])S1(=O)=O ZINC000260769241 328066107 /nfs/dbraw/zinc/06/61/07/328066107.db2.gz KRFLYBHRPCRSBL-GFCCVEGCSA-N 1 0 254.355 0.858 40 0 CCABRO Cc1nn(C)cc1CN1C[C@H]2CCC[N@@H+]2C[C@@H]1CCO ZINC000072398200 327110284 /nfs/dbraw/zinc/11/02/84/327110284.db2.gz SGSXNKUFAGTUJZ-CABCVRRESA-N 1 0 278.400 0.760 40 0 CCABRO O[C@@H]1C=C2[C@@H](C[C@H]1O)[N@@H+]1C[C@H]2c2cc3c(cc2C1)OCO3 ZINC000247855262 560036786 /nfs/dbraw/zinc/03/67/86/560036786.db2.gz JKZMYBLUKAMPKM-REWJHTLYSA-N 1 0 287.315 0.749 40 0 biogenic,in-vitro CCABRO C[NH+](C)CCCNC(=O)c1nn(CC(F)(F)F)cc1N ZINC000685936360 567104128 /nfs/dbraw/zinc/10/41/28/567104128.db2.gz SQEJDFWJRJCCRA-UHFFFAOYSA-N 1 0 293.293 0.709 40 0 CCABRO [NH3+][C@@H]1CCCN(CC(=O)N2CCCCCC2)C1=O ZINC000256052642 581893653 /nfs/dbraw/zinc/89/36/53/581893653.db2.gz ODGFIIFTOJRFEH-LLVKDONJSA-N 1 0 253.346 0.339 40 0 CCABRO CC(C)N1CCCc2c(=O)nc(N3CC[NH2+]CC3)[nH]c21 ZINC000256054191 581893701 /nfs/dbraw/zinc/89/37/01/581893701.db2.gz VHDSZHSTBFISMK-UHFFFAOYSA-N 1 0 277.372 0.753 40 0 CCABRO CS[C@@H](CO)[C@H](C)NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000096485622 230381442 /nfs/dbraw/zinc/38/14/42/230381442.db2.gz LLLCCAMDOWWHLW-AXFHLTTASA-N 1 0 260.403 0.557 40 0 CCABRO COCCn1cc2c(n1)[C@H](C[NH2+]C1CCOCC1)OCC2 ZINC000097953874 230388669 /nfs/dbraw/zinc/38/86/69/230388669.db2.gz FKZOCILFTBGOIX-AWEZNQCLSA-N 1 0 295.383 0.912 40 0 CCABRO COc1ncccc1C[N@H+]1C[C@@H]2[C@H](C1)CNC(=O)[C@@H]2C ZINC000096045701 185072018 /nfs/dbraw/zinc/07/20/18/185072018.db2.gz HBZNKVZGMBAGBK-WXHSDQCUSA-N 1 0 275.352 0.904 40 0 CCABRO C[NH+](C)CCN1CCO[C@H]2CN(Cc3ccco3)C[C@H]21 ZINC000096054293 185075946 /nfs/dbraw/zinc/07/59/46/185075946.db2.gz GTBHRDNYAOMYPN-CABCVRRESA-N 1 0 279.384 0.726 40 0 CCABRO c1ncn(Cc2cnc3n2CC[N@@H+](CC2CC2)C3)n1 ZINC000096061924 185082843 /nfs/dbraw/zinc/08/28/43/185082843.db2.gz SNIIRFANGGCQLU-UHFFFAOYSA-N 1 0 258.329 0.749 40 0 CCABRO OCC[N@@H+]1CC[C@]2(C[C@@H](Oc3cccnc3)CO2)C1 ZINC000096072914 185087792 /nfs/dbraw/zinc/08/77/92/185087792.db2.gz QEWXEVJLIQNJRX-KGLIPLIRSA-N 1 0 264.325 0.686 40 0 CCABRO CN(C)C(=O)C1CCN(c2ncccc2C[NH3+])CC1 ZINC000096511405 349620136 /nfs/dbraw/zinc/62/01/36/349620136.db2.gz JKVHHKPBNAOQGL-UHFFFAOYSA-N 1 0 262.357 0.845 40 0 CCABRO CCOC(=O)c1cnc(N(C)C)nc1SC(N)=[NH2+] ZINC000001635812 347958553 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[NH3+]C[C@@H]1CCN(c2c(F)cccc2F)S1(=O)=O ZINC000222544170 351983159 /nfs/dbraw/zinc/98/31/59/351983159.db2.gz TZVPFSNGGBUUIH-ZETCQYMHSA-N 1 0 262.281 0.832 40 0 CCABRO O=C(NCC(F)F)[C@H]1CN(c2ccc(F)cc2)CC[NH2+]1 ZINC000257212213 352552109 /nfs/dbraw/zinc/55/21/09/352552109.db2.gz CCJVCXWVUNXEQZ-LLVKDONJSA-N 1 0 287.285 0.985 40 0 CCABRO C[C@@]1(C(=O)N2CCN(c3ccccc3)CC2)C[NH2+]CCO1 ZINC000257309783 352552683 /nfs/dbraw/zinc/55/26/83/352552683.db2.gz UCJHFMYBQVHNLH-INIZCTEOSA-N 1 0 289.379 0.714 40 0 CCABRO O=C(C[C@@H]1C[NH2+]Cc2ccnn21)N1CC(F)(F)C1 ZINC000306128288 354173086 /nfs/dbraw/zinc/17/30/86/354173086.db2.gz GWCRTQFCIPYMNC-SECBINFHSA-N 1 0 256.256 0.395 40 0 CCABRO COCC[C@H]1CO[C@H]2CN(C(=O)CC[NH+](C)C)C[C@@H]12 ZINC000585094036 359245849 /nfs/dbraw/zinc/24/58/49/359245849.db2.gz CVPQWHGMANVPRR-AVGNSLFASA-N 1 0 270.373 0.448 40 0 CCABRO CCc1nc(C)c(C[N@@H+]2C[C@@H](CC(N)=O)[C@@H](OC)C2)[nH]1 ZINC000585277470 359259406 /nfs/dbraw/zinc/25/94/06/359259406.db2.gz MAOMNOZBUKZLOX-PWSUYJOCSA-N 1 0 280.372 0.603 40 0 CCABRO COC[C@@H]1CN(C(=O)c2cnn(C)c2)CC12CC[NH2+]CC2 ZINC000585104401 359249386 /nfs/dbraw/zinc/24/93/86/359249386.db2.gz ZQYBRAMDGWKGLO-ZDUSSCGKSA-N 1 0 292.383 0.508 40 0 CCABRO COc1ccccc1C(=O)N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000585178736 359255230 /nfs/dbraw/zinc/25/52/30/359255230.db2.gz ZXCXMGSMVKUOSM-OAHLLOKOSA-N 1 0 278.352 0.834 40 0 CCABRO CNC(=O)[C@@]1(C)CCC[N@H+](CC2(O)CCOCC2)C1 ZINC000585262864 359255268 /nfs/dbraw/zinc/25/52/68/359255268.db2.gz BCSFKHJMWVAKGZ-ZDUSSCGKSA-N 1 0 270.373 0.376 40 0 CCABRO COC[C@@]1(CC(N)=O)CCC[N@@H+]1Cc1cc[nH]n1 ZINC000585275539 359256642 /nfs/dbraw/zinc/25/66/42/359256642.db2.gz GBZSFBDWBXVOEZ-LBPRGKRZSA-N 1 0 252.318 0.266 40 0 CCABRO CNC(=O)C[C@@]1(COC)CCC[N@@H+]1Cc1cc[nH]n1 ZINC000585275341 359256828 /nfs/dbraw/zinc/25/68/28/359256828.db2.gz CRUQNTNBZOCBBO-CYBMUJFWSA-N 1 0 266.345 0.527 40 0 CCABRO CO[C@H]1C[N@H+](Cc2ncccc2C)C[C@@H]1CC(N)=O ZINC000585275492 359256853 /nfs/dbraw/zinc/25/68/53/359256853.db2.gz FFWOVNUDWMZWPP-AAEUAGOBSA-N 1 0 263.341 0.712 40 0 CCABRO C[NH+](C)C[C@]1(O)CCN(C(=O)COc2ccc(F)cc2)C1 ZINC000257223448 190014715 /nfs/dbraw/zinc/01/47/15/190014715.db2.gz DXJWBTZGHXVKKI-OAHLLOKOSA-N 1 0 296.342 0.730 40 0 CCABRO C[N@@H+]1CC[C@@H](c2nc(CNC(=O)c3cnco3)c[nH]2)C1 ZINC000257224158 190015190 /nfs/dbraw/zinc/01/51/90/190015190.db2.gz FANPDXQJMLFNKG-SECBINFHSA-N 1 0 275.312 0.747 40 0 CCABRO Cc1nc(C)c(CC(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)s1 ZINC000257252382 190020643 /nfs/dbraw/zinc/02/06/43/190020643.db2.gz JUPWIIYZMZRIJW-GHMZBOCLSA-N 1 0 283.397 0.436 40 0 CCABRO Cc1ccccc1OCCNC(=O)[C@@H]1C[NH2+]CCN1C ZINC000257269847 190023936 /nfs/dbraw/zinc/02/39/36/190023936.db2.gz MRQMIEXOLLMZRP-ZDUSSCGKSA-N 1 0 277.368 0.394 40 0 CCABRO CN(C)C(=O)Cn1cc2[nH]c([C@@H]3CCC[NH2+]3)ccc-2c1=O ZINC000257259486 190021594 /nfs/dbraw/zinc/02/15/94/190021594.db2.gz KYPXBVXIPRJRPF-NSHDSACASA-N 1 0 288.351 0.550 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)Cc2ccc(F)cc2)C1 ZINC000257257102 190021914 /nfs/dbraw/zinc/02/19/14/190021914.db2.gz KOCZRIKDLYGHQO-HNNXBMFYSA-N 1 0 280.343 0.893 40 0 CCABRO Cc1c[nH]c([C@@H]2CC[N@H+](CC(=O)N3CCOCC3)C2)n1 ZINC000257298910 190029744 /nfs/dbraw/zinc/02/97/44/190029744.db2.gz RNUSJEYNEAJRTB-GFCCVEGCSA-N 1 0 278.356 0.366 40 0 CCABRO CNC(=O)[C@@H]1CN(C)CC[N@H+](CCc2ccccc2)C1 ZINC000257319618 190033897 /nfs/dbraw/zinc/03/38/97/190033897.db2.gz VTHGXQFGYNGVKX-OAHLLOKOSA-N 1 0 275.396 0.839 40 0 CCABRO O=C1[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1CC[NH+]1CCCCC1 ZINC000005463758 285012607 /nfs/dbraw/zinc/01/26/07/285012607.db2.gz LJINXJCMYWYMOG-RNJOBUHISA-N 1 0 276.336 0.411 40 0 CCABRO OCC[N@@H+]1CC[C@H]2OCCN(c3cccnc3)[C@@H]2CC1 ZINC000096249525 285260537 /nfs/dbraw/zinc/26/05/37/285260537.db2.gz PVZJKXQTPCZRNU-HUUCEWRRSA-N 1 0 277.368 0.744 40 0 CCABRO C[NH2+]Cc1cnc(N2CCN(C(C)=O)CC2)c(C)c1 ZINC000072222702 388960767 /nfs/dbraw/zinc/96/07/67/388960767.db2.gz KNVHTNQFPBQZPK-UHFFFAOYSA-N 1 0 262.357 0.778 40 0 CCABRO CN(C[C@H]1CCN(C(=O)OC(C)(C)C)C1)C(=O)C[NH3+] ZINC000079390808 388994898 /nfs/dbraw/zinc/99/48/98/388994898.db2.gz GEBNGRVQRWJTQL-SNVBAGLBSA-N 1 0 271.361 0.661 40 0 CCABRO CN(C[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)C[NH3+] ZINC000079390805 388995375 /nfs/dbraw/zinc/99/53/75/388995375.db2.gz WZWFOLISWWQXKZ-JTQLQIEISA-N 1 0 271.361 0.803 40 0 CCABRO CC(C)[C@H]([NH3+])C(=O)N(CC(=O)c1cnccn1)C1CC1 ZINC000079435860 388996709 /nfs/dbraw/zinc/99/67/09/388996709.db2.gz NVJJFJPEDZRSHG-ZDUSSCGKSA-N 1 0 276.340 0.634 40 0 CCABRO [NH3+]CC(=O)N(Cc1cccc2c1OCCO2)C1CC1 ZINC000079421452 388997035 /nfs/dbraw/zinc/99/70/35/388997035.db2.gz YXFNRWZGVAXSSR-UHFFFAOYSA-N 1 0 262.309 0.908 40 0 CCABRO COC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCCC[NH2+]1 ZINC000080995971 388999978 /nfs/dbraw/zinc/99/99/78/388999978.db2.gz RSLDTRICNBVPJW-QWRGUYRKSA-N 1 0 254.330 0.683 40 0 CCABRO C[NH+]1CCC2(CC1)CN(Cc1cccnc1)C(=O)CO2 ZINC000096201418 389051643 /nfs/dbraw/zinc/05/16/43/389051643.db2.gz HHINGGSYIBFGQK-UHFFFAOYSA-N 1 0 275.352 0.905 40 0 CCABRO Cn1cc(C[C@H]2[C@H]([NH+](C)C)CCN2C(N)=O)cn1 ZINC000096200933 389051797 /nfs/dbraw/zinc/05/17/97/389051797.db2.gz OXHSNHXFJJWSOS-MNOVXSKESA-N 1 0 251.334 0.046 40 0 CCABRO C[NH+](C)C[C@H]1CO[C@]2(C1)COCCN(c1ncccn1)C2 ZINC000096240629 389054978 /nfs/dbraw/zinc/05/49/78/389054978.db2.gz RCFJMPKLUOPPEM-ZFWWWQNUSA-N 1 0 292.383 0.650 40 0 CCABRO Cc1ccc(N2C[C@@]3(C[NH2+]CCOC3)OCC2=O)s1 ZINC000096240259 389055433 /nfs/dbraw/zinc/05/54/33/389055433.db2.gz LGPQUPROEWUFMK-CYBMUJFWSA-N 1 0 282.365 0.778 40 0 CCABRO O=C1N[C@H](c2ccccc2)C12CC[NH+](CCO)CC2 ZINC000096244732 389056362 /nfs/dbraw/zinc/05/63/62/389056362.db2.gz QUQAKLXMRZDCHE-CYBMUJFWSA-N 1 0 260.337 0.932 40 0 CCABRO CC(C)NC(=O)NC[C@H]1OC[C@@H]([NH2+]C2CCCCC2)[C@@H]1O ZINC000096296124 389059072 /nfs/dbraw/zinc/05/90/72/389059072.db2.gz QBBAQLBGJFELKC-MCIONIFRSA-N 1 0 299.415 0.745 40 0 biogenic,in-vitro CCABRO CCNC(=O)[C@@H]1CC[NH2+]C[C@H]1NC(=O)OC(C)(C)C ZINC000096510346 389061784 /nfs/dbraw/zinc/06/17/84/389061784.db2.gz NOBAGEUEQWTVSL-NXEZZACHSA-N 1 0 271.361 0.625 40 0 CCABRO CNC(=O)[C@H]1CC[NH2+]C[C@H]1NC(=O)OC(C)(C)C ZINC000096510348 389061814 /nfs/dbraw/zinc/06/18/14/389061814.db2.gz IUPZKWSGXALYCA-DTWKUNHWSA-N 1 0 257.334 0.235 40 0 CCABRO Cn1c(=O)cc(C(F)(F)F)nc1N1CC[C@@H]([NH3+])C1 ZINC000096516807 389062742 /nfs/dbraw/zinc/06/27/42/389062742.db2.gz GHAUOBNDYQHMBO-ZCFIWIBFSA-N 1 0 262.235 0.337 40 0 CCABRO CC(C)(C)OC(=O)N[C@]1(C[NH3+])C[C@H]1CS(C)(=O)=O ZINC000096525615 389064813 /nfs/dbraw/zinc/06/48/13/389064813.db2.gz KNLOGSRVAIWECG-KWQFWETISA-N 1 0 278.374 0.273 40 0 CCABRO CNC(=O)[C@H]1CCCN([C@@H](C[NH3+])C(F)(F)F)C1 ZINC000096529458 389065459 /nfs/dbraw/zinc/06/54/59/389065459.db2.gz ZOMAYVSAGWWQNG-YUMQZZPRSA-N 1 0 253.268 0.334 40 0 CCABRO CN(C)C(=O)N1CC[N@H+](CC2CC2)C[C@]2(CNC(=O)C2)C1 ZINC000096035979 389044027 /nfs/dbraw/zinc/04/40/27/389044027.db2.gz FFESQYNMHVIVKS-HNNXBMFYSA-N 1 0 294.399 0.202 40 0 CCABRO CS(=O)(=O)N1C[C@H]2C[NH+](Cc3cccnc3)C[C@@H]2C1 ZINC000096111199 389045339 /nfs/dbraw/zinc/04/53/39/389045339.db2.gz ZTEOWBOJKYRZGH-CHWSQXEVSA-N 1 0 281.381 0.405 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(N)C[NH3+] ZINC000242728182 389203086 /nfs/dbraw/zinc/20/30/86/389203086.db2.gz YWTDIBYTBKXINR-IJLUTSLNSA-N 1 0 272.345 0.382 40 0 CCABRO CCCn1nccc1C[NH2+]CCN1CCOCC1 ZINC000159969592 389377422 /nfs/dbraw/zinc/37/74/22/389377422.db2.gz OVUGKOGSQOTBTL-UHFFFAOYSA-N 1 0 252.362 0.715 40 0 CCABRO CCN1CC2(C1)C[N@H+](CC(C)C)C[C@H]1C[C@@H](O)CN12 ZINC000514288505 390465990 /nfs/dbraw/zinc/46/59/90/390465990.db2.gz BMYTVCQLFJUEKD-ZIAGYGMSSA-N 1 0 267.417 0.468 40 0 biogenic,in-vitro CCABRO NC(=O)[C@H]([NH3+])CCCCNC(=O)OCc1ccccc1 ZINC000038171425 397392226 /nfs/dbraw/zinc/39/22/26/397392226.db2.gz KZEBEQIWVUMFSB-GFCCVEGCSA-N 1 0 279.340 0.896 40 0 CCABRO O=C(NCC[NH+]1CCCC1)c1ccc(-n2cnnn2)cc1 ZINC000035313978 172122702 /nfs/dbraw/zinc/12/27/02/172122702.db2.gz CULLLBWDQKPHFP-UHFFFAOYSA-N 1 0 286.339 0.488 40 0 CCABRO C[C@H]([NH3+])C(=O)N(C)C[C@H]1COc2ccccc2O1 ZINC000040430994 174259732 /nfs/dbraw/zinc/25/97/32/174259732.db2.gz XQIBWCZWRWKIIB-UWVGGRQHSA-N 1 0 250.298 0.632 40 0 CCABRO CN(C)S(=O)(=O)c1ccc(C[N@@H+]2CCC[C@@H](O)C2)cc1 ZINC000072202889 176341408 /nfs/dbraw/zinc/34/14/08/176341408.db2.gz CLMDFOHIJFWAMX-CYBMUJFWSA-N 1 0 298.408 0.894 40 0 CCABRO COc1ccc(CN(C)C[C@@]2(O)CC[NH2+]C2)cc1 ZINC000072344067 176372559 /nfs/dbraw/zinc/37/25/59/176372559.db2.gz OOMPEJVJNKSEQA-CQSZACIVSA-N 1 0 250.342 0.851 40 0 CCABRO O=C([C@@H]1COC2(C1)CC[NH2+]CC2)N1CCOCC1 ZINC000096224888 265334303 /nfs/dbraw/zinc/33/43/03/265334303.db2.gz YVZLPRNKGYYAFZ-NSHDSACASA-N 1 0 254.330 0.004 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)C[NH3+] ZINC000218614248 276506647 /nfs/dbraw/zinc/50/66/47/276506647.db2.gz YWTDIBYTBKXINR-UTUOFQBUSA-N 1 0 272.345 0.382 40 0 CCABRO CC(=O)N1CCO[C@@H]2C[N@H+](CC3CCOCC3)CC[C@@H]2C1 ZINC000096094342 277000707 /nfs/dbraw/zinc/00/07/07/277000707.db2.gz KRKZWUWYTKQGKT-HZPDHXFCSA-N 1 0 296.411 0.982 40 0 CCABRO COC[C@@H]1C(=O)N(CC2CC2)CC12CC[NH2+]CC2 ZINC000306139162 277250257 /nfs/dbraw/zinc/25/02/57/277250257.db2.gz SRCDZOOIGMMLFT-GFCCVEGCSA-N 1 0 252.358 0.871 40 0 CCABRO CC(C)(C)OC(=O)N1CCOC[C@]2(C[C@@H](C[NH3+])CO2)C1 ZINC000091303308 278403297 /nfs/dbraw/zinc/40/32/97/278403297.db2.gz VAUTUPYFRABMRW-FZMZJTMJSA-N 1 0 286.372 0.988 40 0 CCABRO CCS(=O)(=O)N1Cc2nccn2C[C@@H](C[NH+](C)C)C1 ZINC000096059192 280016909 /nfs/dbraw/zinc/01/69/09/280016909.db2.gz NOETUIRVZHUCBQ-LLVKDONJSA-N 1 0 286.401 0.226 40 0 CCABRO CC[NH+](CC)C[C@@H]1OC[C@@H](NC(=O)NC2CCC2)[C@H]1O ZINC000514288952 330463014 /nfs/dbraw/zinc/46/30/14/330463014.db2.gz LOWLUSQXCREYOZ-FRRDWIJNSA-N 1 0 285.388 0.308 40 0 biogenic,in-vitro CCABRO C[NH+](C)[C@@H]1CN(C(=O)c2ccncn2)C[C@@H]2CCCO[C@H]12 ZINC000097953431 230388676 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ZINC000041028696 348246474 /nfs/dbraw/zinc/24/64/74/348246474.db2.gz RTRDFRYHDCMSDX-GWCFXTLKSA-N 1 0 262.309 0.776 40 0 CCABRO C[C@H]([NH3+])C(=O)[C@H](c1c[nH]c2ccccc21)[C@H]([NH3+])C(=O)[O-] ZINC000064219404 348697748 /nfs/dbraw/zinc/69/77/48/348697748.db2.gz ALMSBKWBTBKUNZ-BPTDKIDVSA-N 1 0 275.308 0.580 40 0 CCABRO COCc1cc(CC2(NC3CC[NH+](C)CC3)COC2)no1 ZINC000067897979 348789581 /nfs/dbraw/zinc/78/95/81/348789581.db2.gz QZOPSNCLCAJFGW-UHFFFAOYSA-N 1 0 295.383 0.816 40 0 biogenic,in-vitro CCABRO CCN1CCN(C(=O)CC2CC[NH+](C)CC2)CC1 ZINC000066568308 348748443 /nfs/dbraw/zinc/74/84/43/348748443.db2.gz IXXAERXAYAXVAX-UHFFFAOYSA-N 1 0 253.390 0.882 40 0 CCABRO OC[C@H]1CCCC[N@@H+]1Cc1ccnc(N2CCOCC2)n1 ZINC000072397387 348921834 /nfs/dbraw/zinc/92/18/34/348921834.db2.gz GKPHHZDAPWOKOK-CQSZACIVSA-N 1 0 292.383 0.660 40 0 CCABRO OC[C@@H]1CCCC[N@@H+]1Cc1ccnc(N2CCOCC2)n1 ZINC000072397388 348922273 /nfs/dbraw/zinc/92/22/73/348922273.db2.gz GKPHHZDAPWOKOK-AWEZNQCLSA-N 1 0 292.383 0.660 40 0 CCABRO 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OVZZATYWTRMLGJ-UHFFFAOYSA-N 1 0 286.383 0.788 40 0 CCABRO C[NH+](C)C[C@]1(O)CCN(C(=O)/C=C/c2ccncc2)C1 ZINC000257201574 190010684 /nfs/dbraw/zinc/01/06/84/190010684.db2.gz AIEVMSDIBFRJEE-NHZBNJEXSA-N 1 0 275.352 0.620 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)COc2cccc(F)c2)C[C@H]1O ZINC000257210065 190012161 /nfs/dbraw/zinc/01/21/61/190012161.db2.gz BSZAHHPTNAUKTC-CHWSQXEVSA-N 1 0 282.315 0.338 40 0 CCABRO Cc1ccccc1S(=O)(=O)N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000257252434 190020719 /nfs/dbraw/zinc/02/07/19/190020719.db2.gz JUTKERMYOZRAGE-CQSZACIVSA-N 1 0 298.408 0.682 40 0 CCABRO Cc1cc(-c2cn(CCO)nc2[C@H]2C[NH2+]CCO2)on1 ZINC000257254018 190020419 /nfs/dbraw/zinc/02/04/19/190020419.db2.gz KBGISMRAHCBIOI-GFCCVEGCSA-N 1 0 278.312 0.500 40 0 CCABRO CC(=O)N1CC[N@H+](CCCc2ccccc2)C[C@@H]1C(N)=O ZINC000257281708 190026351 /nfs/dbraw/zinc/02/63/51/190026351.db2.gz OQPAOBARNINFEJ-OAHLLOKOSA-N 1 0 289.379 0.637 40 0 CCABRO O=C(CN1CCCC1=O)N1CC[NH2+]C[C@H]1c1ccccc1 ZINC000257303460 190030699 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CN(C)C(=O)NC[C@@H]1CO[C@@H]2C[N@@H+](C3CCOCC3)C[C@H]12 ZINC000306143464 389090159 /nfs/dbraw/zinc/09/01/59/389090159.db2.gz YCVCNAOQXURHHY-MRVWCRGKSA-N 1 0 297.399 0.383 40 0 CCABRO [NH3+][C@H](Cc1ccccc1)c1nc(Cn2cncn2)n[nH]1 ZINC000095534863 389042024 /nfs/dbraw/zinc/04/20/24/389042024.db2.gz NNHFYSQNJRZFBF-LLVKDONJSA-N 1 0 269.312 0.687 40 0 CCABRO COc1ccccc1N1CC[C@@H](C[NH3+])S1(=O)=O ZINC000222541356 389142000 /nfs/dbraw/zinc/14/20/00/389142000.db2.gz UUTJQKWLEJJMIK-VIFPVBQESA-N 1 0 256.327 0.562 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](C[NH3+])[C@H]1c1ccc2c(c1)OCO2 ZINC000242498641 389202198 /nfs/dbraw/zinc/20/21/98/389202198.db2.gz HKUZYBVIQJLGQI-ZWKOPEQDSA-N 1 0 283.349 0.891 40 0 CCABRO COc1ccc([C@@H]2[C@@H](C[NH3+])[C@H]2S(C)(=O)=O)cc1 ZINC000242648540 389202603 /nfs/dbraw/zinc/20/26/03/389202603.db2.gz QYXLJASVBPVILH-IJLUTSLNSA-N 1 0 255.339 0.781 40 0 CCABRO COc1ccc([C@@H]2NC(=O)CC[C@@H]2[NH3+])cc1OC ZINC000001767140 169756100 /nfs/dbraw/zinc/75/61/00/169756100.db2.gz NWEYOHGLPKLTPH-ZANVPECISA-N 1 0 250.298 0.982 40 0 CCABRO [NH3+][C@H]1C[C@@H](O)[C@H](O)C[C@@H]1c1ccc2c(c1)OCO2 ZINC000004742373 170009564 /nfs/dbraw/zinc/00/95/64/170009564.db2.gz OCJDTNDZCGQLHJ-LMLFDSFASA-N 1 0 251.282 0.342 40 0 CCABRO Cc1cc(=O)[n-]c(NC(=[NH2+])NCC[NH+]2CCCCC2)n1 ZINC000009926738 170390935 /nfs/dbraw/zinc/39/09/35/170390935.db2.gz JGODCNYCEYRGSC-UHFFFAOYSA-N 1 0 278.360 0.500 40 0 CCABRO COc1ccc(CN(C)C[C@]2(O)CC[NH2+]C2)cc1 ZINC000072344066 176372606 /nfs/dbraw/zinc/37/26/06/176372606.db2.gz OOMPEJVJNKSEQA-AWEZNQCLSA-N 1 0 250.342 0.851 40 0 CCABRO CNC(=O)[C@]1(C)CCC[N@H+](Cc2nccn2C)C1 ZINC000072368043 176382971 /nfs/dbraw/zinc/38/29/71/176382971.db2.gz PZRTXAPCVQXNOG-CYBMUJFWSA-N 1 0 250.346 0.768 40 0 CCABRO COCCNc1cc([C@H]2C[NH2+]CCO2)nc(C)n1 ZINC000072386647 176392246 /nfs/dbraw/zinc/39/22/46/176392246.db2.gz VUYUCMTXHXMJLG-LLVKDONJSA-N 1 0 252.318 0.504 40 0 CCABRO CC[C@@H](CO)[NH2+]Cc1cnc(N2CCCC2)nc1 ZINC000062717796 262303077 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O=C1[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C(=O)N1CC[NH+]1CCCC1 ZINC000004552641 280329408 /nfs/dbraw/zinc/32/94/08/280329408.db2.gz MMFNJSOCHQDBHI-RNJOBUHISA-N 1 0 260.337 0.889 40 0 CCABRO COC[C@@H]1CC2(CN1S(=O)(=O)C1CC1)CC[NH2+]CC2 ZINC000306123917 292860272 /nfs/dbraw/zinc/86/02/72/292860272.db2.gz BAKNYNKBJUEWQF-NSHDSACASA-N 1 0 288.413 0.569 40 0 CCABRO O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C(=O)N1CC[NH+]1CCCCC1 ZINC000001580394 304719944 /nfs/dbraw/zinc/71/99/44/304719944.db2.gz LJINXJCMYWYMOG-MPZDIEGVSA-N 1 0 276.336 0.411 40 0 CCABRO [NH3+]C[C@@H]1COCCN1C(=O)OCc1ccccc1 ZINC000095751218 185025771 /nfs/dbraw/zinc/02/57/71/185025771.db2.gz PHVGNIVBGOBZCV-GFCCVEGCSA-N 1 0 250.298 0.983 40 0 CCABRO CO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cnn(C)c1 ZINC000096057757 185077576 /nfs/dbraw/zinc/07/75/76/185077576.db2.gz OCUAZOGBTHWKIW-YNEHKIRRSA-N 1 0 251.330 0.798 40 0 CCABRO Cc1c(C[NH2+]CCCN2CCOCC2)cnn1C ZINC000093649324 349547961 /nfs/dbraw/zinc/54/79/61/349547961.db2.gz DYKOCRJLSYTMMW-UHFFFAOYSA-N 1 0 252.362 0.540 40 0 CCABRO C[N@@H+]1CCO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C1 ZINC000096107927 185099607 /nfs/dbraw/zinc/09/96/07/185099607.db2.gz XPHSVYPLRFXFDJ-GXTWGEPZSA-N 1 0 296.392 0.638 40 0 CCABRO CNC(=O)[C@@H](CC(C)C)[N@@H+]1CCC[C@H]1C(=O)N1CCC1 ZINC000096112961 185101571 /nfs/dbraw/zinc/10/15/71/185101571.db2.gz JQVPHLICINGDQA-QWHCGFSZSA-N 1 0 281.400 0.844 40 0 biogenic,in-vitro CCABRO Cc1nonc1NC(=O)CN1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000019655659 282428431 /nfs/dbraw/zinc/42/84/31/282428431.db2.gz HJRCBXDZSJAPCM-GFCCVEGCSA-N 1 0 293.371 0.877 40 0 CCABRO CN(C)CC[NH2+][C@@H]1CCN(Cc2ccc(F)cc2)C[C@H]1O ZINC000019582950 348065480 /nfs/dbraw/zinc/06/54/80/348065480.db2.gz GGNAFPCTVPMJOS-HZPDHXFCSA-N 1 0 295.402 0.912 40 0 CCABRO O=S(=O)(c1ccccc1F)N1C[C@@H]2CC[NH2+][C@@H]2C1 ZINC000036284766 348163682 /nfs/dbraw/zinc/16/36/82/348163682.db2.gz XCAHCAFGBWFFLM-GXSJLCMTSA-N 1 0 270.329 0.808 40 0 CCABRO COC(=O)C1CCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000037982028 348220768 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CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)C[NH3+] ZINC000218555707 351960013 /nfs/dbraw/zinc/96/00/13/351960013.db2.gz LVATTWMCPHVLCD-WOPDTQHZSA-N 1 0 288.800 0.897 40 0 CCABRO COC1CC([NH2+]C[C@H]2CCCC[C@H]2NS(C)(=O)=O)C1 ZINC000332455022 354676214 /nfs/dbraw/zinc/67/62/14/354676214.db2.gz NGOZSMLWWZNMAW-IKWCTNDRSA-N 1 0 290.429 0.861 40 0 CCABRO C[C@H]1CN2C[C@H](O)C[C@@H]2C[N@@H+]1CC1(O)CCCCC1 ZINC000585283360 359259834 /nfs/dbraw/zinc/25/98/34/359259834.db2.gz NRRJPMLIVWQSMU-BFHYXJOUSA-N 1 0 268.401 0.821 40 0 CCABRO O[C@@H]1COC[C@@H]([NH2+]Cc2cccn2-c2ccccn2)[C@@H]1O ZINC000585285943 359260988 /nfs/dbraw/zinc/26/09/88/359260988.db2.gz GFJWPNAFWOQIQF-NFAWXSAZSA-N 1 0 289.335 0.083 40 0 CCABRO C[NH+](C)C/C=C/C(=O)N[C@@H]1CCC[C@@H](n2ccnc2)[C@@H]1O ZINC000585288939 359261656 /nfs/dbraw/zinc/26/16/56/359261656.db2.gz BWKQINQVFVLLBP-QVNSMQEOSA-N 1 0 292.383 0.572 40 0 CCABRO Cn1ncc(C(=O)NCC2CC[NH2+]CC2)c1-n1cccc1 ZINC000297181570 200106799 /nfs/dbraw/zinc/10/67/99/200106799.db2.gz LDMCOYNHIBHIJJ-UHFFFAOYSA-N 1 0 287.367 0.940 40 0 CCABRO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)NCc1ccco1 ZINC000298080769 200329575 /nfs/dbraw/zinc/32/95/75/200329575.db2.gz CMXJHIKUAZNSKV-NSHDSACASA-N 1 0 279.340 0.496 40 0 CCABRO O=C(Cc1ccoc1)N[C@H](CO)C[NH+]1CCCCC1 ZINC000330614705 203040519 /nfs/dbraw/zinc/04/05/19/203040519.db2.gz TXUUESLINDPKDQ-ZDUSSCGKSA-N 1 0 266.341 0.785 40 0 CCABRO CC(C)C[C@@H]1C[C@H]1NC(=O)N1CCOC2(C[NH2+]C2)C1 ZINC000333597609 205484116 /nfs/dbraw/zinc/48/41/16/205484116.db2.gz PFVLVDNKBSDWCB-VXGBXAGGSA-N 1 0 267.373 0.805 40 0 CCABRO COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1[NH3+] ZINC000095629645 284392656 /nfs/dbraw/zinc/39/26/56/284392656.db2.gz NBPKQJCULPQVNO-DTWKUNHWSA-N 1 0 258.318 0.744 40 0 CCABRO CNc1cnc(C[C@@H]2CCCN(C(=O)C[NH2+]C)CC2)cn1 ZINC000257201858 190010738 /nfs/dbraw/zinc/01/07/38/190010738.db2.gz AJIRUMJDCVUJBK-GFCCVEGCSA-N 1 0 291.399 0.909 40 0 CCABRO COCC(=O)N[C@@H]1C[N@H+](Cc2sccc2C)C[C@H]1O ZINC000257208800 190012546 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C[NH2+]C[C@@]1(O)CCN(c2ccnc3cccnc32)C1 ZINC000257247745 190019023 /nfs/dbraw/zinc/01/90/23/190019023.db2.gz JAHGDXZDKQDHRY-AWEZNQCLSA-N 1 0 258.325 0.790 40 0 CCABRO Cc1cnccc1C[N@@H+]1CC[C@H]2OCC(=O)N(C)[C@H]2C1 ZINC000257265398 190023270 /nfs/dbraw/zinc/02/32/70/190023270.db2.gz LYMVBEAXEIDSNJ-UONOGXRCSA-N 1 0 275.352 0.822 40 0 CCABRO O=C(C[NH+]1CCC2(CC1)OCCC[C@@H]2O)N1CCCC1 ZINC000257272470 190024303 /nfs/dbraw/zinc/02/43/03/190024303.db2.gz NCNXDALNZSFLMT-ZDUSSCGKSA-N 1 0 282.384 0.615 40 0 CCABRO CNC(=O)[C@@H]1CN(Cc2cccc(C)n2)CC[N@H+](C)C1 ZINC000257289914 190028065 /nfs/dbraw/zinc/02/80/65/190028065.db2.gz QATFGXQERKTLHQ-ZDUSSCGKSA-N 1 0 276.384 0.500 40 0 CCABRO CC(=O)N1CC[N@H+](Cc2ncccc2C)C[C@H](C(N)=O)C1 ZINC000257318729 190033217 /nfs/dbraw/zinc/03/32/17/190033217.db2.gz VPDFQJBJTHNFNB-ZDUSSCGKSA-N 1 0 290.367 0.156 40 0 CCABRO CN(C)C(=O)c1cnn2c1nccc2[C@@H]1CCC[NH2+]1 ZINC000257339313 190036868 /nfs/dbraw/zinc/03/68/68/190036868.db2.gz ZBFOPOASHVNCRT-JTQLQIEISA-N 1 0 259.313 0.856 40 0 CCABRO CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2[NH3+])O1 ZINC000057678750 388933944 /nfs/dbraw/zinc/93/39/44/388933944.db2.gz SHQAHGPRANRAGI-OEZYJKACSA-N 1 0 259.302 0.342 40 0 in-vitro CCABRO CCN(C(C)=O)[C@H]1CCCC[C@@H]1NC(=O)[C@H](C)[NH3+] ZINC000079417664 388996281 /nfs/dbraw/zinc/99/62/81/388996281.db2.gz XBWNRCVUZNTKHI-DLOVCJGASA-N 1 0 255.362 0.629 40 0 CCABRO CC(C)(C)OC(=O)NC[C@@H]1CCN(C(=O)C[NH3+])C1 ZINC000079408967 388996344 /nfs/dbraw/zinc/99/63/44/388996344.db2.gz PDSMQNLGDDGDRZ-VIFPVBQESA-N 1 0 257.334 0.318 40 0 CCABRO CC(=O)N(C[C@@H]1CCCCN1C(=O)C[NH3+])C(C)C ZINC000079417371 388996390 /nfs/dbraw/zinc/99/63/90/388996390.db2.gz MHLHDLUIJXNEIG-LBPRGKRZSA-N 1 0 255.362 0.583 40 0 CCABRO C[C@@H]1CN(C(=O)c2cccc3c2OCCO3)CC[NH2+]1 ZINC000079440485 388996830 /nfs/dbraw/zinc/99/68/30/388996830.db2.gz KIGGVGXYKILLBM-SNVBAGLBSA-N 1 0 262.309 0.892 40 0 CCABRO CCN(C[C@H]1CCN(C(=O)[C@@H]([NH3+])C(C)C)C1)C(C)=O ZINC000079417946 388997055 /nfs/dbraw/zinc/99/70/55/388997055.db2.gz OPQCYGZUZRJZMN-OLZOCXBDSA-N 1 0 269.389 0.687 40 0 CCABRO CC(=O)N(C(C)C)[C@@H]1CCN(C(=O)[C@@H]([NH3+])C(C)C)C1 ZINC000079418004 388997115 /nfs/dbraw/zinc/99/71/15/388997115.db2.gz HHSDNXKYKBJWLN-OLZOCXBDSA-N 1 0 269.389 0.828 40 0 CCABRO OCC[N@@H+]1CCC[C@]2(C[C@@H](Nc3ncccn3)CO2)C1 ZINC000096223697 389054222 /nfs/dbraw/zinc/05/42/22/389054222.db2.gz RVXZKHAPGIFLOJ-OCCSQVGLSA-N 1 0 278.356 0.504 40 0 CCABRO C[N@@H+]1C[C@@H]2C[C@@H](CC(=O)NCc3cccnc3)O[C@@H]2C1 ZINC000096220584 389054295 /nfs/dbraw/zinc/05/42/95/389054295.db2.gz XUHJAKSPPCQLKA-MELADBBJSA-N 1 0 275.352 0.807 40 0 CCABRO CC(=O)N1CC(=O)N(c2ccsc2)C[C@@]12CC[NH2+]C2 ZINC000096238234 389055045 /nfs/dbraw/zinc/05/50/45/389055045.db2.gz POGSQTDPGMDDBO-ZDUSSCGKSA-N 1 0 279.365 0.675 40 0 CCABRO C[NH+](C)CC(=O)N1CCc2onc(Cn3cccn3)c2C1 ZINC000096259783 389057786 /nfs/dbraw/zinc/05/77/86/389057786.db2.gz DXWXQVYERHVKNK-UHFFFAOYSA-N 1 0 289.339 0.366 40 0 CCABRO CNC(=O)[C@@H]1CC[NH2+]C[C@@H]1NC(=O)OC(C)(C)C ZINC000096510351 389062185 /nfs/dbraw/zinc/06/21/85/389062185.db2.gz IUPZKWSGXALYCA-BDAKNGLRSA-N 1 0 257.334 0.235 40 0 CCABRO CC(=O)N1CC(=O)N(c2cccnc2)C[C@]12CC[NH2+]C2 ZINC000306134779 389090239 /nfs/dbraw/zinc/09/02/39/389090239.db2.gz NYCGLEBBUXAZNO-CQSZACIVSA-N 1 0 274.324 0.009 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1([NH3+])CO ZINC000242495498 389202081 /nfs/dbraw/zinc/20/20/81/389202081.db2.gz GFONSLHUPCCHSF-IJLUTSLNSA-N 1 0 289.784 0.930 40 0 CCABRO COC[C@@]1(C[NH3+])[C@H](S(C)(=O)=O)[C@H]1c1ccc(OC)cc1 ZINC000242437324 389202115 /nfs/dbraw/zinc/20/21/15/389202115.db2.gz BYZSVOQAKOQSBB-MGPQQGTHSA-N 1 0 299.392 0.797 40 0 CCABRO CCc1nc(C)c(C[N@@H+]2CC[C@H](O)[C@@H](NC(C)=O)CC2)[nH]1 ZINC000257322399 389269311 /nfs/dbraw/zinc/26/93/11/389269311.db2.gz WFVAXUXMOXGUHJ-JSGCOSHPSA-N 1 0 294.399 0.742 40 0 CCABRO Cc1nc([C@]2(C)CCC[NH2+]C2)nc2c1CC(=O)N2C ZINC000257336086 389269728 /nfs/dbraw/zinc/26/97/28/389269728.db2.gz YNBZKDWQSPSPNA-CQSZACIVSA-N 1 0 260.341 0.945 40 0 CCABRO COc1cc(N2Cc3cncn3[C@H](C[NH+](C)C)C2)ncn1 ZINC000306142215 286231540 /nfs/dbraw/zinc/23/15/40/286231540.db2.gz WTMZSBGEKJYZJQ-GFCCVEGCSA-N 1 0 288.355 0.805 40 0 CCABRO CC(C)Cc1ncc(CCCNC(N)=[NH2+])[nH]c1=O ZINC000001724911 169750902 /nfs/dbraw/zinc/75/09/02/169750902.db2.gz XWDWASFZARPWPR-UHFFFAOYSA-N 1 0 251.334 0.384 40 0 in-vitro CCABRO CC(=O)N(C[C@@H](O)CNC(N)=[NH2+])c1ccc(C)cc1C ZINC000005538463 170110555 /nfs/dbraw/zinc/11/05/55/170110555.db2.gz WHRPNMDNHCDPRH-LBPRGKRZSA-N 1 0 278.356 0.500 40 0 CCABRO CCOc1c(CNCC[NH2+]CCO)cccc1OC ZINC000022075958 171352108 /nfs/dbraw/zinc/35/21/08/171352108.db2.gz CKTHNIGJHCENLN-UHFFFAOYSA-N 1 0 268.357 0.765 40 0 CCABRO CCOc1cc(N)ccc1C(=O)NC[C@H]1C[NH2+]CCO1 ZINC000034125391 171831935 /nfs/dbraw/zinc/83/19/35/171831935.db2.gz FKGJGKAWROUGCH-LLVKDONJSA-N 1 0 279.340 0.386 40 0 in-vitro CCABRO C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC[NH2+]CC1 ZINC000038580755 174148085 /nfs/dbraw/zinc/14/80/85/174148085.db2.gz UPVXCRJPOABYLO-LBPRGKRZSA-N 1 0 291.351 0.733 40 0 CCABRO O=C(NC[C@@H]1CCC[NH2+]1)c1cccc2c1OCCO2 ZINC000053254247 175546196 /nfs/dbraw/zinc/54/61/96/175546196.db2.gz GKZQVWCETDBHGS-JTQLQIEISA-N 1 0 262.309 0.940 40 0 CCABRO C[C@H]([NH3+])C(=O)N[C@H]1c2ccccc2CCN(C)C1=O ZINC000072191267 176336413 /nfs/dbraw/zinc/33/64/13/176336413.db2.gz RGGHCAOKUXLARQ-CABZTGNLSA-N 1 0 261.325 0.206 40 0 CCABRO O[C@@H]1C[C@H](c2ccccc2)[C@@H]([NH2+]Cc2cnc[nH]2)[C@@H]1O ZINC000072321643 176368743 /nfs/dbraw/zinc/36/87/43/176368743.db2.gz CIFNXQGORKXDSE-KBUPBQIOSA-N 1 0 273.336 0.777 40 0 biogenic,in-vitro CCABRO CN1CCO[C@](C)(C(=O)NCC[NH+]2CCCCC2)C1 ZINC000072379361 176386788 /nfs/dbraw/zinc/38/67/88/176386788.db2.gz LYGHIFFMNBILDQ-AWEZNQCLSA-N 1 0 269.389 0.309 40 0 CCABRO CCn1ncc(CN2C[C@@H]3C[C@@H](O)C[N@@H+]3C[C@H]2C)c1C ZINC000072397684 176395120 /nfs/dbraw/zinc/39/51/20/176395120.db2.gz CKZHHNXJTLCSAB-BYCMXARLSA-N 1 0 278.400 0.851 40 0 CCABRO CNC(=O)c1cnn2c1nccc2[C@@H]1CCC[NH2+]C1 ZINC000257261897 277261696 /nfs/dbraw/zinc/26/16/96/277261696.db2.gz LJFVFHRDVSSTJG-SECBINFHSA-N 1 0 259.313 0.556 40 0 CCABRO CC(C)(C)OC(=O)N[C@@]1(C[NH3+])CC[C@H](S(C)(=O)=O)C1 ZINC000217937706 278441565 /nfs/dbraw/zinc/44/15/65/278441565.db2.gz YFYVKTYBJYNUHV-CABZTGNLSA-N 1 0 292.401 0.806 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(N)C[NH3+] ZINC000218507911 280028542 /nfs/dbraw/zinc/02/85/42/280028542.db2.gz VUQCUJWKPOMWSJ-UPJWGTAASA-N 1 0 268.382 0.552 40 0 CCABRO C[NH+](C)CCCNC(=O)c1nn(CC(F)F)cc1N ZINC000685936297 567103543 /nfs/dbraw/zinc/10/35/43/567103543.db2.gz OYYXULNHGOZVFV-UHFFFAOYSA-N 1 0 275.303 0.412 40 0 CCABRO [NH3+][C@H]1CCCN(CC(=O)N2CCCCCC2)C1=O ZINC000256052643 581893696 /nfs/dbraw/zinc/89/36/96/581893696.db2.gz ODGFIIFTOJRFEH-NSHDSACASA-N 1 0 253.346 0.339 40 0 CCABRO CCS(=O)(=O)N1CC[N@@H+]2C[C@H](OCC3CC3)C[C@@H]2C1 ZINC000096055002 185075729 /nfs/dbraw/zinc/07/57/29/185075729.db2.gz HPVBSMKDWJQRSM-CHWSQXEVSA-N 1 0 288.413 0.521 40 0 CCABRO CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CC[N@@H+]2Cc2ccncc2)O1 ZINC000096057370 185077190 /nfs/dbraw/zinc/07/71/90/185077190.db2.gz PZUPNNKQKODEHK-MCIONIFRSA-N 1 0 275.352 0.950 40 0 CCABRO Cc1ccc(NCc2cnc3n2CC[NH2+]CC3)nn1 ZINC000096059399 185080644 /nfs/dbraw/zinc/08/06/44/185080644.db2.gz RWBNOZUSLPCQOG-UHFFFAOYSA-N 1 0 258.329 0.739 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)c2ccc[nH]2)[C@@H]2CCCO[C@H]12 ZINC000096064524 185084789 /nfs/dbraw/zinc/08/47/89/185084789.db2.gz KYRZHBCPFTZMPP-UPJWGTAASA-N 1 0 263.341 0.948 40 0 CCABRO OCC[N@@H+]1CC[C@@]2(C[C@H](Oc3cccnc3)CO2)C1 ZINC000096072913 185087977 /nfs/dbraw/zinc/08/79/77/185087977.db2.gz QEWXEVJLIQNJRX-UONOGXRCSA-N 1 0 264.325 0.686 40 0 CCABRO CNC(=O)[C@]1(C)CN(C(=O)C[NH+]2CCCCCC2)CCO1 ZINC000257342229 290622954 /nfs/dbraw/zinc/62/29/54/290622954.db2.gz ZNQWWOMGCNNKGR-HNNXBMFYSA-N 1 0 297.399 0.226 40 0 CCABRO O=C(NC[C@H]1OC[C@@H]2C[NH2+]CC[C@@H]21)c1cccnc1 ZINC000096094457 185096314 /nfs/dbraw/zinc/09/63/14/185096314.db2.gz QFHZEKZTNJTXEF-RWMBFGLXSA-N 1 0 261.325 0.436 40 0 CCABRO Cc1cc(C)c(CNC(=O)C2CC[NH2+]CC2)c(=O)[nH]1 ZINC000096511382 349619844 /nfs/dbraw/zinc/61/98/44/349619844.db2.gz YACAIQWABIFZDG-UHFFFAOYSA-N 1 0 263.341 0.608 40 0 CCABRO Cc1noc(-c2cnc(C)nc2N2CC[NH2+]CC2)n1 ZINC000096517313 349619924 /nfs/dbraw/zinc/61/99/24/349619924.db2.gz JODRELNNYBGJKH-UHFFFAOYSA-N 1 0 260.301 0.553 40 0 CCABRO CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]([NH3+])[C@@H]1O ZINC000085544038 179093174 /nfs/dbraw/zinc/09/31/74/179093174.db2.gz WHBKUBZKEBXLNL-LQSBQDLSSA-N 1 0 281.308 0.160 40 0 CCABRO OCC[NH2+][C@@H]1CCN(Cc2ccccc2F)C[C@H]1O ZINC000019349211 348059925 /nfs/dbraw/zinc/05/99/25/348059925.db2.gz KAQGDEWMXYQCCM-ZIAGYGMSSA-N 1 0 268.332 0.343 40 0 CCABRO NC(=O)[C@@]1([NH2+]Cc2ccccc2)CN2CCC1CC2 ZINC000037941350 348220996 /nfs/dbraw/zinc/22/09/96/348220996.db2.gz MUWWLWQIZDURKD-OAHLLOKOSA-N 1 0 259.353 0.726 40 0 CCABRO C[N@@H+]1CCC[C@H](C(=O)NCCCn2ccnc2)C1 ZINC000081223289 349250709 /nfs/dbraw/zinc/25/07/09/349250709.db2.gz KWCFINWZDNNTQR-LBPRGKRZSA-N 1 0 250.346 0.731 40 0 CCABRO CC(C)C(=O)N[C@@H]1[C@H]2C[N@H+](Cc3cnn(C)c3)C[C@H]21 ZINC000107253862 186164338 /nfs/dbraw/zinc/16/43/38/186164338.db2.gz FBETWPZDFUQYPO-ITGUQSILSA-N 1 0 262.357 0.623 40 0 CCABRO COC[C@@]1(C[NH2+]Cc2cccc(OC)c2)C[C@@H](O)[C@@H](O)C1 ZINC000107283914 186165236 /nfs/dbraw/zinc/16/52/36/186165236.db2.gz LNBYGYPDLVELRY-ZSHCYNCHSA-N 1 0 295.379 0.933 40 0 biogenic,in-vitro CCABRO Cn1cccc1C(=O)N1C[C@@H](O)[C@H]([NH+]2CCCC2)C1 ZINC000257246588 282727794 /nfs/dbraw/zinc/72/77/94/282727794.db2.gz IUTYLSZJUZXKHZ-CHWSQXEVSA-N 1 0 263.341 0.306 40 0 CCABRO CCc1nc(CN2CC[NH+](C[C@H](C)OC)CC2)no1 ZINC000182343278 351358603 /nfs/dbraw/zinc/35/86/03/351358603.db2.gz BZJRCWJYDPOULJ-NSHDSACASA-N 1 0 268.361 0.785 40 0 CCABRO CCOC[C@@]1([NH3+])C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217981637 351952372 /nfs/dbraw/zinc/95/23/72/351952372.db2.gz GRLWOETWXVVROK-RYUDHWBXSA-N 1 0 255.339 0.967 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@H]([NH3+])[C@@H]1c1ccc(OC)cc1 ZINC000218089209 351953946 /nfs/dbraw/zinc/95/39/46/351953946.db2.gz VQAXZCGZMYPFEV-QJPTWQEYSA-N 1 0 255.339 0.923 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(C[NH3+])CO ZINC000218083546 351954356 /nfs/dbraw/zinc/95/43/56/351954356.db2.gz OMANGMOCHFDKMK-MGPQQGTHSA-N 1 0 299.392 0.533 40 0 CCABRO CS(=O)(=O)[C@H]1[C@H]([NH3+])[C@@H]1c1ccc2c(c1)OCO2 ZINC000218138012 351955098 /nfs/dbraw/zinc/95/50/98/351955098.db2.gz WUYKPGAIHJVSNS-HBNTYKKESA-N 1 0 255.295 0.253 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](C[NH3+])[C@@H]1c1ccc2c(c1)OCO2 ZINC000218146414 351955514 /nfs/dbraw/zinc/95/55/14/351955514.db2.gz HKUZYBVIQJLGQI-TVYUQYBPSA-N 1 0 283.349 0.891 40 0 CCABRO COC[C@@]1(C[NH3+])[C@@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O ZINC000218497619 351959231 /nfs/dbraw/zinc/95/92/31/351959231.db2.gz VAVRQHQMYBAXIR-AVGNSLFASA-N 1 0 287.356 0.928 40 0 CCABRO C[NH+](C)C[C@@H]1CO[C@@H]2CN(C(=O)COC3CCCC3)C[C@H]12 ZINC000248039275 352430569 /nfs/dbraw/zinc/43/05/69/352430569.db2.gz VGZILPOFLUHLKP-BPLDGKMQSA-N 1 0 296.411 0.981 40 0 CCABRO Cn1cccc1C(=O)N1Cc2cncn2[C@H](C[NH+](C)C)C1 ZINC000248157453 352432526 /nfs/dbraw/zinc/43/25/26/352432526.db2.gz ZSZCHIKNOJHRMS-CYBMUJFWSA-N 1 0 287.367 0.980 40 0 CCABRO COCC(=O)N[C@@H]1C[N@@H+](C2CCCCC2)C[C@H]1O ZINC000257201111 352551623 /nfs/dbraw/zinc/55/16/23/352551623.db2.gz AGISYDXECXTYLZ-VXGBXAGGSA-N 1 0 256.346 0.127 40 0 CCABRO C[NH+](C)CCNC(=O)CC1CCN(c2ncccn2)CC1 ZINC000257296780 352552643 /nfs/dbraw/zinc/55/26/43/352552643.db2.gz REJBWCDIIVYVJL-UHFFFAOYSA-N 1 0 291.399 0.761 40 0 CCABRO CCNc1nc(NCCN2CCOCC2)cc(C2CC2)[nH+]1 ZINC000329042591 202164288 /nfs/dbraw/zinc/16/42/88/202164288.db2.gz SOQQIBLARNSOHO-UHFFFAOYSA-N 1 0 291.399 0.374 40 0 CCABRO CNC(=O)[C@]1(C)CCC[N@H+](CC2(O)CCOCC2)C1 ZINC000585262862 359255010 /nfs/dbraw/zinc/25/50/10/359255010.db2.gz BCSFKHJMWVAKGZ-CYBMUJFWSA-N 1 0 270.373 0.376 40 0 CCABRO Cc1ccc(OC[C@]2(O)CCN(C(=O)CC[NH3+])C2)cc1 ZINC000585269522 359256799 /nfs/dbraw/zinc/25/67/99/359256799.db2.gz XYJAKJCJGKUHSK-HNNXBMFYSA-N 1 0 278.352 0.686 40 0 CCABRO CC(C)[NH2+]C[C@]1(O)CN(C(=O)c2ccccc2)CC[C@H]1O ZINC000585289387 359261898 /nfs/dbraw/zinc/26/18/98/359261898.db2.gz FQUOCQNGEWPFPE-ZBFHGGJFSA-N 1 0 292.379 0.623 40 0 CCABRO C[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[N@@H+]1Cc1cccc2[nH]ccc21 ZINC000585294476 359263829 /nfs/dbraw/zinc/26/38/29/359263829.db2.gz GFCMQGDNFNOHHN-FESTWEEDSA-N 1 0 276.336 0.455 40 0 CCABRO c1nc2c(ncnc2-c2noc(C3CC[NH2+]CC3)n2)[nH]1 ZINC000199798219 189683939 /nfs/dbraw/zinc/68/39/39/189683939.db2.gz AJGRMLOXRKAJJV-UHFFFAOYSA-N 1 0 271.284 0.870 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)/C=C/c2ccccc2F)C[C@H]1O ZINC000257237725 190017744 /nfs/dbraw/zinc/01/77/44/190017744.db2.gz HHWBXGJWBRQLQZ-GODNBWANSA-N 1 0 278.327 0.972 40 0 CCABRO C[NH+](C)C[C@]1(O)CCN(C(=O)CCc2cccnc2)C1 ZINC000257277084 190025194 /nfs/dbraw/zinc/02/51/94/190025194.db2.gz NWIXZERWECMEHX-OAHLLOKOSA-N 1 0 277.368 0.539 40 0 CCABRO CCc1ccc(C(=O)N2C[C@@H](O)[C@H]([NH+](C)C)C2)cc1 ZINC000257311772 190031698 /nfs/dbraw/zinc/03/16/98/190031698.db2.gz UKXXWBKSTKFLMT-ZIAGYGMSSA-N 1 0 262.353 0.996 40 0 CCABRO Cc1nc[nH]c1C[N@@H+]1CC[C@H](O)[C@@H](NC(=O)C(C)C)CC1 ZINC000257293627 190028757 /nfs/dbraw/zinc/02/87/57/190028757.db2.gz QQLBYGSJZZXAMB-JSGCOSHPSA-N 1 0 294.399 0.816 40 0 CCABRO C[NH+](C)CC(=O)N1CCOC[C@H](Cc2ccccn2)C1 ZINC000257329794 190034509 /nfs/dbraw/zinc/03/45/09/190034509.db2.gz XLOMHUSWXDHNKA-CYBMUJFWSA-N 1 0 277.368 0.661 40 0 CCABRO COC[C@@H]1Cn2nccc2C[N@H+](C[C@H]2CCOC2)C1 ZINC000107210504 285312725 /nfs/dbraw/zinc/31/27/25/285312725.db2.gz OSTVAZKKONMAIS-OLZOCXBDSA-N 1 0 265.357 0.998 40 0 CCABRO COC[C@@]1(C[NH3+])C[C@H]2[C@H]3CS(=O)(=O)C[C@H]3[C@H]2C1 ZINC000242548073 256698637 /nfs/dbraw/zinc/69/86/37/256698637.db2.gz LBJYEWVUWWONEY-YYNVLWEHSA-N 1 0 259.371 0.279 40 0 CCABRO CN(C)C(=O)[C@H]1CCCN1[C@@H](C[NH3+])C(F)(F)F ZINC000037169671 256725131 /nfs/dbraw/zinc/72/51/31/256725131.db2.gz IQSAMYDCVKCCPV-SFYZADRCSA-N 1 0 253.268 0.429 40 0 CCABRO CC(=O)N(C[C@@H]1CCCCN1C(=O)C[NH3+])C1CC1 ZINC000079417447 388995873 /nfs/dbraw/zinc/99/58/73/388995873.db2.gz MVUNGPBRTAOJST-LBPRGKRZSA-N 1 0 253.346 0.337 40 0 CCABRO C[C@H]1CN(C(=O)C[NH3+])CCN1C(=O)OCc1ccccc1 ZINC000079418552 388997383 /nfs/dbraw/zinc/99/73/83/388997383.db2.gz UFCKSMQTUWUGLL-LBPRGKRZSA-N 1 0 291.351 0.815 40 0 CCABRO CN(C)Cc1cnc2n1CC[N@@H+](C[C@H]1CCOC1)CC2 ZINC000096196818 389049998 /nfs/dbraw/zinc/04/99/98/389049998.db2.gz GTPIUPYBZBJXOC-CYBMUJFWSA-N 1 0 278.400 0.839 40 0 CCABRO CC[N@@H+]1CCn2cc(CNC(=O)c3cnn(C)c3)nc2C1 ZINC000096197449 389050647 /nfs/dbraw/zinc/05/06/47/389050647.db2.gz IUTFXZYIWGTZHF-UHFFFAOYSA-N 1 0 288.355 0.382 40 0 CCABRO CN(C)Cc1cnc2n1CC[N@@H+](C[C@@H]1CCOC1)CC2 ZINC000096196817 389050783 /nfs/dbraw/zinc/05/07/83/389050783.db2.gz GTPIUPYBZBJXOC-ZDUSSCGKSA-N 1 0 278.400 0.839 40 0 CCABRO COCC[N@@H+]1CCC2(CN(C(=O)[C@H]3CCOC3)C2)C1 ZINC000096202483 389051397 /nfs/dbraw/zinc/05/13/97/389051397.db2.gz XWMOUUXCVWNGJH-LBPRGKRZSA-N 1 0 268.357 0.204 40 0 CCABRO CC[N@@H+]1C[C@H]2OC[C@H](C(=O)Nc3cccnc3)[C@H]2C1 ZINC000096215924 389052553 /nfs/dbraw/zinc/05/25/53/389052553.db2.gz ARUJAZCTHIMLGD-FRRDWIJNSA-N 1 0 261.325 0.987 40 0 CCABRO CCN1CCNC(=O)C12CC[NH+](Cc1ccncc1)CC2 ZINC000096230150 389055206 /nfs/dbraw/zinc/05/52/06/389055206.db2.gz FRLSIEUWEVFLTE-UHFFFAOYSA-N 1 0 288.395 0.868 40 0 CCABRO CO[C@@H]1C[C@H]2CN(C(=O)c3cnc(C)cn3)CC[N@@H+]2C1 ZINC000096249528 389057167 /nfs/dbraw/zinc/05/71/67/389057167.db2.gz GBKMQTVVSKTGIL-NWDGAFQWSA-N 1 0 276.340 0.330 40 0 CCABRO CN(CC(=O)NC1CC[NH2+]CC1)C(=O)OC(C)(C)C ZINC000096523443 389064058 /nfs/dbraw/zinc/06/40/58/389064058.db2.gz MTLOIULGNWTCOY-UHFFFAOYSA-N 1 0 271.361 0.722 40 0 CCABRO O=C1CO[C@]2(CN1c1cccc(F)c1)C[NH2+]CCOC2 ZINC000306127258 389090329 /nfs/dbraw/zinc/09/03/29/389090329.db2.gz FTKTVZFCPUVMPR-AWEZNQCLSA-N 1 0 280.299 0.548 40 0 CCABRO CN(C)C(=O)[C@@H]1C[C@@H]2CC[N@@H+](C3CCOCC3)C[C@H]2O1 ZINC000096042916 389043930 /nfs/dbraw/zinc/04/39/30/389043930.db2.gz CCVFZCKHCKMXEM-FPMFFAJLSA-N 1 0 282.384 0.733 40 0 CCABRO C[C@@H]1CCCN1C(=O)C1=NO[C@]2(C1)CCC[NH2+]C2 ZINC000096157274 389045623 /nfs/dbraw/zinc/04/56/23/389045623.db2.gz XUDAGHOQWKRMMP-MFKMUULPSA-N 1 0 251.330 0.896 40 0 CCABRO [NH3+]C[C@H]1CCN(Cc2cccc(F)c2)S1(=O)=O ZINC000222536974 389142047 /nfs/dbraw/zinc/14/20/47/389142047.db2.gz OKRBXDQJJBOEHQ-LLVKDONJSA-N 1 0 258.318 0.689 40 0 CCABRO CC(=O)N(C1CC1)[C@H]1CC[C@H](NC(=O)[C@H](C)[NH3+])CC1 ZINC000242554626 389201996 /nfs/dbraw/zinc/20/19/96/389201996.db2.gz MPQULKGKLABZIE-DLOVCJGASA-N 1 0 267.373 0.772 40 0 CCABRO C[NH+](C)CC(=O)N1CCOC[C@@H](Cc2ccccn2)C1 ZINC000257329795 389269104 /nfs/dbraw/zinc/26/91/04/389269104.db2.gz XLOMHUSWXDHNKA-ZDUSSCGKSA-N 1 0 277.368 0.661 40 0 CCABRO O=c1c2c([nH]c3nnnn31)CC[N@@H+](Cc1ccccc1)C2 ZINC000013483376 285380289 /nfs/dbraw/zinc/38/02/89/285380289.db2.gz BRXSFBMRTSRURS-UHFFFAOYSA-N 1 0 282.307 0.783 40 0 CCABRO C[NH+](C)CCNC(=O)C(=O)Nc1ccccc1Cl ZINC000005184280 170074502 /nfs/dbraw/zinc/07/45/02/170074502.db2.gz RQVZTORAIAGWEW-UHFFFAOYSA-N 1 0 269.732 0.956 40 0 CCABRO [NH3+][C@@H]1C[C@H](CO)N(C(=O)OCc2ccccc2)C1 ZINC000039952212 174177005 /nfs/dbraw/zinc/17/70/05/174177005.db2.gz JOOCDHCBMLBIIN-VXGBXAGGSA-N 1 0 250.298 0.717 40 0 CCABRO Cc1nc([C@@H]2CCCN(C(=O)C[NH+](C)C)C2)no1 ZINC000072357383 176376407 /nfs/dbraw/zinc/37/64/07/176376407.db2.gz TZWPADPHDKAFNH-SNVBAGLBSA-N 1 0 252.318 0.646 40 0 CCABRO COCCNc1cc([C@@H]2C[NH2+]CCO2)nc(C)n1 ZINC000072386646 176392293 /nfs/dbraw/zinc/39/22/93/176392293.db2.gz VUYUCMTXHXMJLG-NSHDSACASA-N 1 0 252.318 0.504 40 0 CCABRO Fc1cnc(N2CCOC[C@]3(CCC[NH2+]C3)C2)nc1 ZINC000096229360 265337416 /nfs/dbraw/zinc/33/74/16/265337416.db2.gz MJFCTKRHRLBALO-ZDUSSCGKSA-N 1 0 266.320 0.822 40 0 CCABRO C[C@]1(C(=O)NC2Cc3ccccc3C2)C[NH2+]CCO1 ZINC000257291878 280147432 /nfs/dbraw/zinc/14/74/32/280147432.db2.gz QJAHFASWHZUGPA-OAHLLOKOSA-N 1 0 260.337 0.649 40 0 CCABRO [NH3+]Cc1ccc(S(=O)(=O)N2CCC(O)CC2)cc1 ZINC000022215427 303432460 /nfs/dbraw/zinc/43/24/60/303432460.db2.gz SYPALRBQWMOMQF-UHFFFAOYSA-N 1 0 270.354 0.291 40 0 CCABRO CCOc1ccccc1N1CC[C@H](C[NH3+])S1(=O)=O ZINC000260786316 328069201 /nfs/dbraw/zinc/06/92/01/328069201.db2.gz WCSRJHOHURGQRT-SNVBAGLBSA-N 1 0 270.354 0.953 40 0 CCABRO CC(C)[NH+]1CCC(C(=O)NCCCc2nc(=O)[nH][nH]2)CC1 ZINC000191957895 535147168 /nfs/dbraw/zinc/14/71/68/535147168.db2.gz KSUWQWVSQSGNIM-UHFFFAOYSA-N 1 0 295.387 0.267 40 0 CCABRO COc1ccc([C@H](O[C@@H]2CCC[NH2+]C2)C(N)=O)cc1OC ZINC000217521056 567171830 /nfs/dbraw/zinc/17/18/30/567171830.db2.gz ATFQMWMYWMJVRU-RISCZKNCSA-N 1 0 294.351 0.999 40 0 CCABRO COc1ccc(C[NH2+][C@H](C)C[C@H]2COCCN2)cn1 ZINC000133470531 617260251 /nfs/dbraw/zinc/26/02/51/617260251.db2.gz CGKHEMBCSPCMFO-YPMHNXCESA-N 1 0 265.357 0.947 40 0 CCABRO CC(C)(C)CC[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2ccnc2)[C@H]1O ZINC000952844611 841565164 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O=C(NC[C@@H](O)c1ccc(F)cc1)[C@@H]1CCC[NH2+]1 ZINC000095097972 349591641 /nfs/dbraw/zinc/59/16/41/349591641.db2.gz QQZBAEQWKFAMRF-NWDGAFQWSA-N 1 0 252.289 0.727 40 0 CCABRO COCC[N@H+]1C[C@@H]2[C@H](C1)OCCN2c1cnccn1 ZINC000096054477 349616889 /nfs/dbraw/zinc/61/68/89/349616889.db2.gz XQGQTHVPTCXGCX-NEPJUHHUSA-N 1 0 264.329 0.012 40 0 CCABRO CC1(C)[C@@H]2CC[C@@]1(C(=O)N1CC[NH2+]CC1)C(=O)C2 ZINC000085385729 179046565 /nfs/dbraw/zinc/04/65/65/179046565.db2.gz JABAOMYJRWSLEM-YGRLFVJLSA-N 1 0 250.342 0.814 40 0 CCABRO CC(C)OC[C@H](O)C[NH+]1CCN(c2ccccn2)CC1 ZINC000001469607 347955784 /nfs/dbraw/zinc/95/57/84/347955784.db2.gz NWIIALRHJLBOBS-CQSZACIVSA-N 1 0 279.384 0.990 40 0 CCABRO COc1ccc([C@@H]2NC(=O)CC[C@H]2[NH3+])cc1OC ZINC000001767144 347962906 /nfs/dbraw/zinc/96/29/06/347962906.db2.gz NWEYOHGLPKLTPH-RNCFNFMXSA-N 1 0 250.298 0.982 40 0 CCABRO Cc1ncc(CN2C[C@@H]3C[C@@H](O)C[N@H+]3C[C@H]2C)n1C ZINC000019287328 348058812 /nfs/dbraw/zinc/05/88/12/348058812.db2.gz OWHIFLKUERAHCP-SCDSUCTJSA-N 1 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/nfs/dbraw/zinc/55/26/77/352552677.db2.gz WYFKIUMARDOSOY-ZDUSSCGKSA-N 1 0 261.329 0.280 40 0 CCABRO O=C(COCC[C@H]1C[NH2+]Cc2ccnn21)N1CCCC1 ZINC000306138881 354172987 /nfs/dbraw/zinc/17/29/87/354172987.db2.gz SJYJCZCIYXSFMM-ZDUSSCGKSA-N 1 0 278.356 0.557 40 0 CCABRO CNc1cc(-c2ccncc2)nc(NCCC[NH+](C)C)n1 ZINC000328975571 202137359 /nfs/dbraw/zinc/13/73/59/202137359.db2.gz FLGSPKYESHAZKJ-UHFFFAOYSA-N 1 0 286.383 0.788 40 0 CCABRO C[N@@H+]1C[C@H](CO)CC12CN(C(=O)C1CCSCC1)C2 ZINC000585093940 359246401 /nfs/dbraw/zinc/24/64/01/359246401.db2.gz RFQPOBWFVLSJLN-LLVKDONJSA-N 1 0 284.425 0.655 40 0 CCABRO CC(C)N1C[C@@]2(CCC[N@H+](CC(=O)N(C)C)C2)C1=O ZINC000585099705 359249562 /nfs/dbraw/zinc/24/95/62/359249562.db2.gz YYSOYHLTVDJPJS-AWEZNQCLSA-N 1 0 267.373 0.407 40 0 CCABRO CN(C)C(=O)[C@@H]1CN(C)CC[N@H+](CC2(O)CCCC2)C1 ZINC000585282508 359259551 /nfs/dbraw/zinc/25/95/51/359259551.db2.gz FLKCLQNUPFQLCT-CYBMUJFWSA-N 1 0 283.416 0.243 40 0 CCABRO COC[C@]1(CC(N)=O)CCC[N@@H+]1Cc1c[nH]nc1C 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CC(=O)N[C@@H]1C[C@@H](C(=O)N(C)C)[NH2+][C@H]1c1ccccc1 ZINC000257238547 190017899 /nfs/dbraw/zinc/01/78/99/190017899.db2.gz HLNITVHWWBUCSM-RDBSUJKOSA-N 1 0 275.352 0.683 40 0 CCABRO CN(C)C(=O)[C@H]1CN(Cc2ccncc2)CC[N@H+](C)C1 ZINC000257244316 190018998 /nfs/dbraw/zinc/01/89/98/190018998.db2.gz IKTQWLWHFRAPAS-CQSZACIVSA-N 1 0 276.384 0.533 40 0 CCABRO COCC(=O)N1CC[C@@](O)(C[NH+]2CCC(F)(F)CC2)C1 ZINC000257250195 190019827 /nfs/dbraw/zinc/01/98/27/190019827.db2.gz JLLULNMHWUKPPM-GFCCVEGCSA-N 1 0 292.326 0.327 40 0 CCABRO O=C1CO[C@H]2CC[N@H+](Cc3ccncc3)CC[C@@H]2N1 ZINC000257261251 190022070 /nfs/dbraw/zinc/02/20/70/190022070.db2.gz LGJRZEFZLQUPDG-STQMWFEESA-N 1 0 261.325 0.561 40 0 CCABRO O=C(NCc1nc2cc(Cl)ccc2[nH]1)[C@@H]1C[NH2+]CCO1 ZINC000257286552 190026829 /nfs/dbraw/zinc/02/68/29/190026829.db2.gz PLZRGMAZFFXBOO-NSHDSACASA-N 1 0 294.742 0.821 40 0 CCABRO COCCNC(=O)c1ccccc1-n1cc(C[NH3+])cn1 ZINC000257298796 190029940 /nfs/dbraw/zinc/02/99/40/190029940.db2.gz RNHJPRTVAKSZLA-UHFFFAOYSA-N 1 0 274.324 0.707 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)COc2ccccc2)C[C@H]1O ZINC000257320265 190033862 /nfs/dbraw/zinc/03/38/62/190033862.db2.gz VVZFAZTZWCHADB-CHWSQXEVSA-N 1 0 264.325 0.199 40 0 CCABRO O=C(CCn1ccnc1)N1CC[C@](O)(C[NH+]2CCCC2)C1 ZINC000257339423 190037240 /nfs/dbraw/zinc/03/72/40/190037240.db2.gz ZBRFTOIUHKOOPH-HNNXBMFYSA-N 1 0 292.383 0.332 40 0 CCABRO CCOC(=O)c1cccc(O[C@H]2C[NH2+]C[C@@H]2O)c1 ZINC000257343725 190037804 /nfs/dbraw/zinc/03/78/04/190037804.db2.gz ZUDONALPAUJDSF-RYUDHWBXSA-N 1 0 251.282 0.575 40 0 CCABRO O=C1CO[C@]2(CN1c1ccc(F)cc1)C[NH2+]CCOC2 ZINC000096240240 296340997 /nfs/dbraw/zinc/34/09/97/296340997.db2.gz XZVKYZHSTGBZRI-AWEZNQCLSA-N 1 0 280.299 0.548 40 0 CCABRO O[C@@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@H]1O)OCO5 ZINC000000586000 285308699 /nfs/dbraw/zinc/30/86/99/285308699.db2.gz XGVJWXAYKUHDOO-CAPXZKIUSA-N 1 0 287.315 0.749 40 0 biogenic,in-vitro CCABRO O=C(NCc1ccccc1)C1=NO[C@]2(CC[NH2+]C2)C1 ZINC000096268893 256839689 /nfs/dbraw/zinc/83/96/89/256839689.db2.gz HQONNJBEPTVFHL-CQSZACIVSA-N 1 0 259.309 0.811 40 0 CCABRO O=C([C@@H]1CSC(=O)N1)N1CCC2(CCC[NH2+]C2)CC1 ZINC000096268231 256838425 /nfs/dbraw/zinc/83/84/25/256838425.db2.gz YXFBBOLOFDENHU-JTQLQIEISA-N 1 0 283.397 0.804 40 0 CCABRO O=C(CN1CC[NH2+]CC1)NCCc1c[nH]c2ccccc12 ZINC000023292095 388802683 /nfs/dbraw/zinc/80/26/83/388802683.db2.gz FQYNBWNBZWKVNZ-UHFFFAOYSA-N 1 0 286.379 0.732 40 0 CCABRO CCOC(=O)[C@@H](C[NH3+])[C@@](C)(CC)N1CCOCC1 ZINC000072210445 388959887 /nfs/dbraw/zinc/95/98/87/388959887.db2.gz RDXLJGOSDRQMHO-DGCLKSJQSA-N 1 0 258.362 0.625 40 0 CCABRO CC(C)Oc1nc(Cl)nc(N2CC[NH2+]CC2)n1 ZINC000072417739 388962442 /nfs/dbraw/zinc/96/24/42/388962442.db2.gz IFECNYKPKLWBHD-UHFFFAOYSA-N 1 0 257.725 0.722 40 0 CCABRO NNc1nc2c(c(=O)[nH]1)C[N@H+](Cc1ccccc1)CC2 ZINC000072415030 388962641 /nfs/dbraw/zinc/96/26/41/388962641.db2.gz MCIZBBWXQCOSQJ-UHFFFAOYSA-N 1 0 271.324 0.614 40 0 CCABRO C[NH+](C)CCCNCc1cnc(N2CCOCC2)nc1 ZINC000062718485 388939653 /nfs/dbraw/zinc/93/96/53/388939653.db2.gz UIZKYRHOJMKVHM-UHFFFAOYSA-N 1 0 279.388 0.355 40 0 CCABRO [NH3+]CC(=O)NC1CCN(C(=O)OCc2ccccc2)CC1 ZINC000079392809 388995386 /nfs/dbraw/zinc/99/53/86/388995386.db2.gz WARWCAZOSOZDSW-UHFFFAOYSA-N 1 0 291.351 0.863 40 0 CCABRO CC(=O)NC[C@H]1CCCN(C(=O)[C@@H]([NH3+])C(C)C)C1 ZINC000079417854 388995959 /nfs/dbraw/zinc/99/59/59/388995959.db2.gz XDUNLRWEOVNKAD-NEPJUHHUSA-N 1 0 255.362 0.344 40 0 CCABRO CCN(C(=O)OC(C)(C)C)[C@@H]1CCN(C(=O)C[NH3+])C1 ZINC000079409120 388996130 /nfs/dbraw/zinc/99/61/30/388996130.db2.gz GKMFBVJWYFWLJS-SNVBAGLBSA-N 1 0 271.361 0.803 40 0 CCABRO C[C@H]([NH3+])C(=O)NCc1ccc(Br)nc1 ZINC000079421584 388997211 /nfs/dbraw/zinc/99/72/11/388997211.db2.gz BUAXGAKXMBAPAA-LURJTMIESA-N 1 0 258.119 0.808 40 0 CCABRO O=C(NCc1ccc(F)cc1)C1=NO[C@@]2(CC[NH2+]C2)C1 ZINC000096157285 389046168 /nfs/dbraw/zinc/04/61/68/389046168.db2.gz SAJPMGLWETWVQR-AWEZNQCLSA-N 1 0 277.299 0.950 40 0 CCABRO C[NH+](C)Cc1cnc2n1CCN(C(=O)[C@H]1CCCO1)CC2 ZINC000096196821 389050560 /nfs/dbraw/zinc/05/05/60/389050560.db2.gz ZRXMJEBHFPECOL-CYBMUJFWSA-N 1 0 292.383 0.508 40 0 CCABRO CC(C)CC[N@@H+]1C[C@H]2C[C@H](C(=O)N3CCOCC3)[C@@H](C1)O2 ZINC000096253249 389056856 /nfs/dbraw/zinc/05/68/56/389056856.db2.gz JNGIBTQYRBTVMG-QLFBSQMISA-N 1 0 296.411 0.981 40 0 CCABRO CNC(=O)c1cc2c(nc1NCC1CC1)CC[NH2+]CC2 ZINC000096260555 389058402 /nfs/dbraw/zinc/05/84/02/389058402.db2.gz ABMQONRUQWYBOQ-UHFFFAOYSA-N 1 0 274.368 0.951 40 0 CCABRO CNC(=O)[C@@H]1CC[NH2+]C[C@H]1NC(=O)OC(C)(C)C ZINC000096510350 389061720 /nfs/dbraw/zinc/06/17/20/389061720.db2.gz IUPZKWSGXALYCA-RKDXNWHRSA-N 1 0 257.334 0.235 40 0 CCABRO COc1ccccc1C1=N[C@@]2(CCC[NH2+]C2)NC1=O ZINC000096516419 389062707 /nfs/dbraw/zinc/06/27/07/389062707.db2.gz NCEWPWBEBLCSOO-AWEZNQCLSA-N 1 0 259.309 0.694 40 0 CCABRO C[C@H]1CN(c2ncnc3c2cnn3CC[NH3+])C[C@H](C)O1 ZINC000096524257 389064035 /nfs/dbraw/zinc/06/40/35/389064035.db2.gz KRXBWQANHDQJPZ-UWVGGRQHSA-N 1 0 276.344 0.399 40 0 CCABRO CCS(=O)(=O)[C@H](CO)[C@H]([NH3+])c1ccccc1C ZINC000096525255 389064673 /nfs/dbraw/zinc/06/46/73/389064673.db2.gz GIVJOZGVHNWQCA-VXGBXAGGSA-N 1 0 257.355 0.790 40 0 CCABRO CC(C)[N@@H+]1CC[C@]2(C1)C[C@H](NS(C)(=O)=O)CCO2 ZINC000096107908 389045116 /nfs/dbraw/zinc/04/51/16/389045116.db2.gz FOEPHVVXXUREPB-VXGBXAGGSA-N 1 0 276.402 0.568 40 0 CCABRO CN1CC[C@]2(CCC[N@H+](C[C@H]3CCOC3)C2)C1=O ZINC000107229100 389095097 /nfs/dbraw/zinc/09/50/97/389095097.db2.gz OZNKCNZQCMYUPM-OCCSQVGLSA-N 1 0 252.358 0.967 40 0 CCABRO CN(C)C(=O)[C@@H]1CN(c2ccc(F)cc2)CC[NH2+]1 ZINC000205705653 389130055 /nfs/dbraw/zinc/13/00/55/389130055.db2.gz AVPCDQUVZDERMG-LBPRGKRZSA-N 1 0 251.305 0.692 40 0 CCABRO CCNc1cc(-c2cccnc2)nc(NCC[NH+](C)C)n1 ZINC000329059545 389149995 /nfs/dbraw/zinc/14/99/95/389149995.db2.gz WHNWWHCKAHSNDP-UHFFFAOYSA-N 1 0 286.383 0.788 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(N)C[NH3+] ZINC000252514110 389264568 /nfs/dbraw/zinc/26/45/68/389264568.db2.gz BHCRJYAUOWTJIT-QJPTWQEYSA-N 1 0 272.345 0.382 40 0 CCABRO CN(C(=O)c1cncnc1)[C@@H]1CC[C@@H]([NH+]2CCCC2)[C@@H]1O ZINC000257270072 389269141 /nfs/dbraw/zinc/26/91/41/389269141.db2.gz MSRCWEXYNDMZAK-MGPQQGTHSA-N 1 0 290.367 0.536 40 0 CCABRO [NH3+][C@H]1C[C@@H](O)[C@@H](O)C[C@H]1c1ccc2c(c1)OCO2 ZINC000001689653 169743161 /nfs/dbraw/zinc/74/31/61/169743161.db2.gz OCJDTNDZCGQLHJ-XWLWVQCSSA-N 1 0 251.282 0.342 40 0 CCABRO Cc1ccn(CCCNC(=S)NCCC[NH+](C)C)n1 ZINC000002727520 169822249 /nfs/dbraw/zinc/82/22/49/169822249.db2.gz ATYCVIAJNJHXFE-UHFFFAOYSA-N 1 0 283.445 0.997 40 0 CCABRO C[C@H](NC(=O)C(=O)NCCC[NH+](C)C)c1ccccc1 ZINC000008221531 170325348 /nfs/dbraw/zinc/32/53/48/170325348.db2.gz MRJYFCJGPLKXGG-LBPRGKRZSA-N 1 0 277.368 0.932 40 0 CCABRO C[NH+](C)CCCNC(=O)C(=O)NCc1ccc(F)cc1 ZINC000009911990 170390240 /nfs/dbraw/zinc/39/02/40/170390240.db2.gz QTRODJMXLOBHCL-UHFFFAOYSA-N 1 0 281.331 0.510 40 0 CCABRO Cc1nc([C@@H]2CCCCN2C(=O)C[NH+](C)C)no1 ZINC000072357387 176376367 /nfs/dbraw/zinc/37/63/67/176376367.db2.gz CPJXYLCJEMKDLR-JTQLQIEISA-N 1 0 252.318 0.993 40 0 CCABRO COC(=O)[C@@H]1C[C@@H]([NH3+])CN(C(=O)OC(C)(C)C)C1 ZINC000076697135 177060826 /nfs/dbraw/zinc/06/08/26/177060826.db2.gz BEOGYMDIRWHZBM-RKDXNWHRSA-N 1 0 258.318 0.744 40 0 CCABRO COc1cc(CNCC[NH2+]C[C@@H](C)O)cc(OC)c1OC ZINC000022076140 262344396 /nfs/dbraw/zinc/34/43/96/262344396.db2.gz AEBQXEBURRZCGL-LLVKDONJSA-N 1 0 298.383 0.772 40 0 CCABRO CC(=O)N(C[C@@H]1CCN(C(=O)[C@H](C)[NH3+])C1)C(C)C ZINC000079417697 276950818 /nfs/dbraw/zinc/95/08/18/276950818.db2.gz PFQLBPVSBJDEIK-CMPLNLGQSA-N 1 0 255.362 0.439 40 0 CCABRO CSC1=N[C@@]2(NC(=[NH2+])N1)c1ccccc1N(C)C2=O ZINC000020799758 278126634 /nfs/dbraw/zinc/12/66/34/278126634.db2.gz CMQYQCZSYOBDQL-LBPRGKRZSA-N 1 0 275.337 0.453 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(N)C[NH3+] ZINC000218084371 280029068 /nfs/dbraw/zinc/02/90/68/280029068.db2.gz YCKXHOVRZDNTML-XQQFMLRXSA-N 1 0 284.381 0.252 40 0 CCABRO CC1(C)O[C@@H]2O[C@H](C[NH3+])[C@@H]3OC(C)(C)O[C@@H]3[C@@H]2O1 ZINC000013410136 281418236 /nfs/dbraw/zinc/41/82/36/281418236.db2.gz AVTBCTQHGBMWTA-MBGOZMDMSA-N 1 0 259.302 0.342 40 0 CCABRO C[N@@H+]1CC[C@]2(C1)C[C@H](NS(=O)(=O)C1CC1)CCO2 ZINC000096107921 290246175 /nfs/dbraw/zinc/24/61/75/290246175.db2.gz BRJLSIVJQWNYFC-ZYHUDNBSSA-N 1 0 274.386 0.322 40 0 CCABRO C[NH+](C)CCNC(=O)c1c(N)cnn1CC(F)F ZINC000685936239 567103952 /nfs/dbraw/zinc/10/39/52/567103952.db2.gz MIJLXASMRHWBNX-UHFFFAOYSA-N 1 0 261.276 0.022 40 0 CCABRO C[NH+](C)[C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cnc3ccccc32)[C@H]1O ZINC000952844739 841565358 /nfs/dbraw/zinc/56/53/58/841565358.db2.gz IAIDSFACPRYGJX-ARILJUKYSA-N 1 0 289.335 0.624 40 0 biogenic,in-vitro CCABRO CC(C)(C)CC[NH2+][C@@H]1[C@H]2CO[C@H](O2)[C@H](n2cccn2)[C@H]1O ZINC000952844838 841565738 /nfs/dbraw/zinc/56/57/38/841565738.db2.gz MQUBBXFLGDAZKR-XGFWRYKXSA-N 1 0 295.383 0.935 40 0 biogenic,in-vitro CCABRO O=C(c1cnccn1)N1C[C@@H]2C[N@@H+](CC3CC3)C[C@@H]2C1 ZINC000096053975 185075725 /nfs/dbraw/zinc/07/57/25/185075725.db2.gz JJOGWNCKCPZRAX-BETUJISGSA-N 1 0 272.352 0.890 40 0 CCABRO CN(C)C(=O)CO[C@@H]1CC[C@H]2[C@H]1OCC[N@@H+]2CC1CC1 ZINC000096057872 185078924 /nfs/dbraw/zinc/07/89/24/185078924.db2.gz AJIXDHGZBRMYPX-GZBFAFLISA-N 1 0 282.384 0.733 40 0 CCABRO C[C@H]1N(C)C(=O)COC12CC[NH+](Cc1cnn(C)c1)CC2 ZINC000096062224 185082889 /nfs/dbraw/zinc/08/28/89/185082889.db2.gz BTIFJDAUOAWEJC-GFCCVEGCSA-N 1 0 292.383 0.632 40 0 CCABRO c1cnc(NC[C@H]2CO[C@]3(C2)C[NH2+]CCOC3)cn1 ZINC000096078484 185089016 /nfs/dbraw/zinc/08/90/16/185089016.db2.gz JFZWVWXIZGDYGZ-WCQYABFASA-N 1 0 264.329 0.284 40 0 CCABRO CN(C)S(=O)(=O)c1ccc([C@@H]2C[NH2+]CCN2)cc1 ZINC000095093699 349590185 /nfs/dbraw/zinc/59/01/85/349590185.db2.gz SCMQVBYBIZRPBW-LBPRGKRZSA-N 1 0 269.370 0.171 40 0 CCABRO O=C(NC[C@@H](O)c1ccc(F)cc1)[C@H]1CCC[NH2+]1 ZINC000095097974 349591553 /nfs/dbraw/zinc/59/15/53/349591553.db2.gz QQZBAEQWKFAMRF-VXGBXAGGSA-N 1 0 252.289 0.727 40 0 CCABRO Cc1oncc1C(=O)N[C@@H]1C[NH2+]C[C@@H]2CCCO[C@H]12 ZINC000306135247 201844247 /nfs/dbraw/zinc/84/42/47/201844247.db2.gz OLOHWGMURFUIJV-WCQGTBRESA-N 1 0 265.313 0.480 40 0 CCABRO CC(=O)N(C(C)C)[C@H]1CC[C@H](NC(=O)C[NH3+])CC1 ZINC000100178599 185708322 /nfs/dbraw/zinc/70/83/22/185708322.db2.gz FUOVQPPWKAUPFM-TXEJJXNPSA-N 1 0 255.362 0.629 40 0 CCABRO C[NH+](C)CCCNC(=O)[C@H]1COc2ccccc2O1 ZINC000001669377 347959941 /nfs/dbraw/zinc/95/99/41/347959941.db2.gz PBGTYYKCEAVREW-CYBMUJFWSA-N 1 0 264.325 0.894 40 0 CCABRO [NH3+][C@@H](CCCC[NH2+]CC(=O)c1ccco1)C(=O)[O-] ZINC000002564746 347968583 /nfs/dbraw/zinc/96/85/83/347968583.db2.gz YQHPCDPFXQXCMV-VIFPVBQESA-N 1 0 254.286 0.634 40 0 endogenous,in-man CCABRO CCn1cc(C[NH2+]CCCN2CCOCC2)cn1 ZINC000050539481 348477040 /nfs/dbraw/zinc/47/70/40/348477040.db2.gz LPEVHJGATLVJQO-UHFFFAOYSA-N 1 0 252.362 0.715 40 0 CCABRO CCNC(=O)c1ccc(N2CC[NH+](C)CC2)c(N)c1 ZINC000213302270 351931986 /nfs/dbraw/zinc/93/19/86/351931986.db2.gz XYDPUFWNYXCAMY-UHFFFAOYSA-N 1 0 262.357 0.770 40 0 CCABRO COC[C@@]1(C[NH3+])[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218013116 351953663 /nfs/dbraw/zinc/95/36/63/351953663.db2.gz DWMANUWJDSFGGD-AGIUHOORSA-N 1 0 269.366 0.789 40 0 CCABRO COC[C@@]1(C[NH3+])[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O ZINC000218072646 351954211 /nfs/dbraw/zinc/95/42/11/351954211.db2.gz BYZSVOQAKOQSBB-RDBSUJKOSA-N 1 0 299.392 0.797 40 0 CCABRO CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1([NH3+])CO ZINC000218545162 351959790 /nfs/dbraw/zinc/95/97/90/351959790.db2.gz HRSUERBBNBWIPD-SRVKXCTJSA-N 1 0 273.329 0.416 40 0 CCABRO CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)C[NH3+] ZINC000218618008 351959932 /nfs/dbraw/zinc/95/99/32/351959932.db2.gz BHCRJYAUOWTJIT-UTUOFQBUSA-N 1 0 272.345 0.382 40 0 CCABRO CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)C[NH3+])cc1 ZINC000218540326 351959981 /nfs/dbraw/zinc/95/99/81/351959981.db2.gz URMSPROJNFYYJP-JHJVBQTASA-N 1 0 268.382 0.416 40 0 CCABRO O=C(C[C@@H]1C[NH2+]Cc2ccnn21)NCC1CCOCC1 ZINC000247855363 352426916 /nfs/dbraw/zinc/42/69/16/352426916.db2.gz KIZHEJYENWUYLO-CYBMUJFWSA-N 1 0 278.356 0.460 40 0 CCABRO O=C([C@H]1COC[C@H]2C[NH2+]C[C@H]21)N1CCC(F)CC1 ZINC000306141596 354172842 /nfs/dbraw/zinc/17/28/42/354172842.db2.gz WBRCVOSPMLXOKA-JLLWLGSASA-N 1 0 256.321 0.429 40 0 CCABRO CC(C)(C)OC(=O)NCCCC[C@H]([NH3+])C1(O)COC1 ZINC000575624271 359043873 /nfs/dbraw/zinc/04/38/73/359043873.db2.gz VIMHGFQBZLTPGU-JTQLQIEISA-N 1 0 274.361 0.770 40 0 CCABRO COc1cccc(C(=O)N2CC3(C2)C[C@H](CO)C[N@@H+]3C)c1 ZINC000585093841 359246782 /nfs/dbraw/zinc/24/67/82/359246782.db2.gz IOUUGBYCPWUJFV-LBPRGKRZSA-N 1 0 290.363 0.834 40 0 CCABRO CC[N@@H+]1CCO[C@@H]2CN(C(=O)C3CC(O)C3)CC[C@@H]2C1 ZINC000585107969 359249419 /nfs/dbraw/zinc/24/94/19/359249419.db2.gz OCOTXHKFHRQVIJ-BLYZHGLHSA-N 1 0 282.384 0.327 40 0 CCABRO CCc1nc(C)c(C[N@@H+]2CC[C@@H](OC)[C@H](CC(N)=O)C2)[nH]1 ZINC000585276304 359257651 /nfs/dbraw/zinc/25/76/51/359257651.db2.gz HYICWQDLMZIUNH-DGCLKSJQSA-N 1 0 294.399 0.993 40 0 CCABRO O=C(O[C@H]1C[C@H]2[NH2+][C@@H](C1)[C@@H]1O[C@@H]12)[C@H](CO)c1ccccc1 ZINC000256640759 190006018 /nfs/dbraw/zinc/00/60/18/190006018.db2.gz MOYZEMOPQDTDHA-JSLGZRHDSA-N 1 0 289.331 0.576 40 0 CCABRO CNc1cnc(C[C@H]2CCCN(C(=O)C[NH2+]C)CC2)cn1 ZINC000257201859 190011021 /nfs/dbraw/zinc/01/10/21/190011021.db2.gz AJIRUMJDCVUJBK-LBPRGKRZSA-N 1 0 291.399 0.909 40 0 CCABRO CC(=O)NC(=O)[C@]1(CCCc2cnccn2)CC[NH2+]1 ZINC000257228030 190015887 /nfs/dbraw/zinc/01/58/87/190015887.db2.gz FSAFSOLHDOIUDN-ZDUSSCGKSA-N 1 0 262.313 0.194 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCCN(C(=O)c2cncc(O)c2)CC1 ZINC000257237824 190017711 /nfs/dbraw/zinc/01/77/11/190017711.db2.gz HIIHRMPOWVYITL-OAHLLOKOSA-N 1 0 293.367 0.706 40 0 CCABRO C[NH+](C)[C@@H]1CN(C(=O)CC2(O)CCCCC2)C[C@H]1O ZINC000257250651 190019971 /nfs/dbraw/zinc/01/99/71/190019971.db2.gz JNKRQJSUVGBCCD-VXGBXAGGSA-N 1 0 270.373 0.205 40 0 CCABRO CCCn1ccc(C(=O)N2C[C@@H](O)[C@H]([NH+]3CCCC3)C2)n1 ZINC000257264188 190023500 /nfs/dbraw/zinc/02/35/00/190023500.db2.gz LTGRUXPCKZNKAO-ZIAGYGMSSA-N 1 0 292.383 0.574 40 0 CCABRO CNC(=O)c1c[nH]nc1[C@@H]1CC[N@H+](Cc2cnn(C)c2)C1 ZINC000257269272 190024044 /nfs/dbraw/zinc/02/40/44/190024044.db2.gz MPHLECZOXIETPO-LLVKDONJSA-N 1 0 288.355 0.492 40 0 CCABRO CN1CC[NH2+]C[C@H]1C(=O)NCCOc1cccc(F)c1 ZINC000257287333 190026958 /nfs/dbraw/zinc/02/69/58/190026958.db2.gz PPMXRGZGXAACAS-ZDUSSCGKSA-N 1 0 281.331 0.224 40 0 CCABRO C[NH2+][C@H]1CCCC[C@H](n2cnc3c2ncnc3N)[C@H]1O ZINC000257290189 190028016 /nfs/dbraw/zinc/02/80/16/190028016.db2.gz QBXVPLNBABAQQW-QXEWZRGKSA-N 1 0 276.344 0.473 40 0 CCABRO C[NH+](C)C[C@@]1(O)CCN(C(=O)c2cc(C3CC3)on2)C1 ZINC000257301791 190030280 /nfs/dbraw/zinc/03/02/80/190030280.db2.gz RZXRHXYWLYHABT-AWEZNQCLSA-N 1 0 279.340 0.691 40 0 CCABRO Cn1c2ccc(NC(=O)C3C[NH2+]C3)cc2n(C)c1=O ZINC000257332538 190035892 /nfs/dbraw/zinc/03/58/92/190035892.db2.gz XXTHBPVSDOAIDM-UHFFFAOYSA-N 1 0 260.297 0.035 40 0 CCABRO CCCn1ccc(C(=O)N2CC[C@](O)(C[NH+](C)C)C2)n1 ZINC000257338941 190036773 /nfs/dbraw/zinc/03/67/73/190036773.db2.gz YZNMGRZVAVGCDH-AWEZNQCLSA-N 1 0 280.372 0.432 40 0 CCABRO CC1(C)O[C@H]2[C@H]3OC(C)(C)O[C@@H]3O[C@@H](C[NH3+])[C@H]2O1 ZINC000003851454 388757786 /nfs/dbraw/zinc/75/77/86/388757786.db2.gz AVTBCTQHGBMWTA-CHHOWFRJSA-N 1 0 259.302 0.342 40 0 CCABRO CCOC(=O)[C@@H]1C[NH2+]C[C@]12COc1ccccc1C(=O)N2 ZINC000019530476 388793730 /nfs/dbraw/zinc/79/37/30/388793730.db2.gz RSMVICFNLKXYOE-NHYWBVRUSA-N 1 0 290.319 0.330 40 0 CCABRO CCN1CCC[C@H]1C[NH2+]C[C@H](O)COC[C@@H]1CCCO1 ZINC000022877218 388798867 /nfs/dbraw/zinc/79/88/67/388798867.db2.gz YRDKALRBQVJZKD-KKUMJFAQSA-N 1 0 286.416 0.617 40 0 CCABRO O=C(CN1CC[NH2+]CC1)NCc1ccc(F)cc1 ZINC000023292080 388802639 /nfs/dbraw/zinc/80/26/39/388802639.db2.gz OYRGFBNMPQGHCC-UHFFFAOYSA-N 1 0 251.305 0.347 40 0 CCABRO O=C(CN1CC[NH2+]CC1)NCc1ccccc1Cl ZINC000023292078 388803059 /nfs/dbraw/zinc/80/30/59/388803059.db2.gz QRXODEZDHRDPFQ-UHFFFAOYSA-N 1 0 267.760 0.861 40 0 CCABRO COC[C@@]1([NH3+])C[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217992853 285326561 /nfs/dbraw/zinc/32/65/61/285326561.db2.gz 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